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 1v0o_1_A DATA FIRST_RESID 3 DATA SEQUENCE KYHGLEKIGE GTYGVVYKAQ NNYGETFALK KIRLXXXXXX XXSTTIREIS DATA SEQUENCE ILKELKHSNI VKLYDVIHTK KRLVLVFEHL DQDLKKLLDV CEGGLESVTA DATA SEQUENCE KSFLLQLLNG IAYCHDRRVL HRDLKPQNLL INREGELKIA DFGLARAFGI DATA SEQUENCE PVRKYTHEVV TLWYRAPDVL MGSKKYSTTI DIWSVGCIFA EMVNGTPLFP DATA SEQUENCE GVSEADQLMR IFRILGTPNS KNWPNVTELP KYDPNFTVYE PLPWESFLKG DATA SEQUENCE LDESGIDLLS KMLKLDPNQR ITAKQALEHA YFKEN 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.231 176.600 -0.615 0.000 0.988 3 K CA 0.000 56.158 56.287 -0.216 0.000 0.838 3 K CB 0.000 32.510 32.500 0.017 0.000 1.064 4 Y N 2.723 122.911 120.300 -0.186 0.000 2.576 4 Y HA 0.678 5.241 4.550 0.022 0.000 0.346 4 Y C 0.169 175.831 175.900 -0.397 0.000 1.018 4 Y CA -0.588 57.232 58.100 -0.467 0.000 1.050 4 Y CB 2.124 40.459 38.460 -0.208 0.000 1.280 4 Y HN 0.643 nan 8.280 nan 0.000 0.474 5 H N -1.573 117.582 119.070 0.140 0.000 2.948 5 H HA 0.488 5.057 4.556 0.022 0.000 0.315 5 H C 0.333 175.696 175.328 0.058 0.000 1.360 5 H CA -1.564 54.520 56.048 0.060 0.000 1.125 5 H CB 1.323 31.095 29.762 0.017 0.000 1.844 5 H HN 0.818 nan 8.280 nan 0.000 0.529 6 G N 0.926 109.823 108.800 0.163 0.000 2.246 6 G HA2 -0.241 3.732 3.960 0.022 0.000 0.273 6 G HA3 -0.241 3.732 3.960 0.022 0.000 0.273 6 G C 0.022 174.967 174.900 0.075 0.000 1.055 6 G CA 0.192 45.352 45.100 0.098 0.000 0.851 6 G HN 0.439 nan 8.290 nan 0.000 0.500 7 L N -0.554 120.703 121.223 0.057 0.000 2.490 7 L HA 0.365 4.718 4.340 0.022 0.000 0.274 7 L C 0.681 177.637 176.870 0.143 0.000 1.201 7 L CA 0.832 55.708 54.840 0.059 0.000 0.869 7 L CB 0.550 42.532 42.059 -0.129 0.000 1.123 7 L HN 0.341 nan 8.230 nan 0.000 0.484 8 E N 2.471 122.810 120.200 0.232 0.000 2.274 8 E HA 0.180 4.543 4.350 0.022 0.000 0.269 8 E C -0.941 175.789 176.600 0.217 0.000 0.891 8 E CA -0.784 55.739 56.400 0.204 0.000 0.784 8 E CB 2.364 32.125 29.700 0.102 0.000 1.225 8 E HN 0.337 nan 8.360 nan 0.000 0.412 9 K N 4.042 124.531 120.400 0.149 0.000 2.453 9 K HA 0.038 4.371 4.320 0.022 0.000 0.280 9 K C 0.752 177.300 176.600 -0.087 0.000 1.045 9 K CA 0.429 56.620 56.287 -0.161 0.000 1.059 9 K CB 0.288 32.682 32.500 -0.176 0.000 0.901 9 K HN 0.612 nan 8.250 nan 0.000 0.475 10 I N 0.471 120.973 120.570 -0.113 0.000 4.288 10 I HA 0.392 4.575 4.170 0.022 0.000 0.331 10 I C 0.591 176.665 176.117 -0.072 0.000 1.322 10 I CA -0.549 60.726 61.300 -0.042 0.000 1.149 10 I CB 1.055 39.078 38.000 0.039 0.000 1.112 10 I HN 0.546 nan 8.210 nan 0.000 0.403 11 G N 0.924 109.644 108.800 -0.133 0.000 2.623 11 G HA2 0.577 4.550 3.960 0.022 0.000 0.290 11 G HA3 0.577 4.550 3.960 0.022 0.000 0.290 11 G C -2.056 172.751 174.900 -0.154 0.000 1.437 11 G CA -0.390 44.638 45.100 -0.121 0.000 0.798 11 G HN 0.155 nan 8.290 nan 0.000 0.488 12 E N -0.650 119.477 120.200 -0.123 0.000 2.311 12 E HA 0.567 4.930 4.350 0.022 0.000 0.281 12 E C -0.052 176.482 176.600 -0.109 0.000 0.905 12 E CA -0.634 55.695 56.400 -0.119 0.000 0.778 12 E CB 1.744 31.376 29.700 -0.114 0.000 1.240 12 E HN 0.860 nan 8.360 nan 0.000 0.410 13 G N 0.938 109.676 108.800 -0.103 0.000 2.938 13 G HA2 0.260 4.233 3.960 0.022 0.000 0.258 13 G HA3 0.260 4.233 3.960 0.022 0.000 0.258 13 G C 0.553 175.348 174.900 -0.174 0.000 1.356 13 G CA -0.137 44.890 45.100 -0.122 0.000 1.052 13 G HN 0.472 nan 8.290 nan 0.000 0.550 14 T N -0.595 113.781 114.554 -0.296 0.000 2.857 14 T HA -0.067 4.296 4.350 0.022 0.000 0.266 14 T C 1.208 175.572 174.700 -0.559 0.000 1.048 14 T CA 1.465 63.241 62.100 -0.540 0.000 1.139 14 T CB -0.269 68.045 68.868 -0.923 0.000 0.874 14 T HN 0.421 nan 8.240 nan 0.000 0.455 15 Y N 0.924 121.213 120.300 -0.018 0.000 2.607 15 Y HA 0.547 5.110 4.550 0.022 0.000 0.266 15 Y C 1.125 177.034 175.900 0.016 0.000 1.178 15 Y CA -0.773 57.328 58.100 0.001 0.000 1.226 15 Y CB 0.864 39.328 38.460 0.007 0.000 1.144 15 Y HN 0.281 nan 8.280 nan 0.000 0.528 16 G N -0.546 108.303 108.800 0.081 0.000 2.355 16 G HA2 0.399 4.372 3.960 0.022 0.000 0.296 16 G HA3 0.399 4.372 3.960 0.022 0.000 0.296 16 G C -2.062 172.847 174.900 0.015 0.000 1.507 16 G CA -0.875 44.270 45.100 0.076 0.000 0.823 16 G HN -0.177 nan 8.290 nan 0.000 0.569 17 V N 0.235 120.165 119.914 0.026 0.000 2.427 17 V HA 0.627 4.760 4.120 0.022 0.000 0.286 17 V C 0.299 176.321 176.094 -0.120 0.000 1.034 17 V CA -0.790 61.448 62.300 -0.102 0.000 0.893 17 V CB 1.433 33.176 31.823 -0.133 0.000 0.982 17 V HN 0.661 nan 8.190 nan 0.000 0.452 18 V N 5.165 124.944 119.914 -0.224 0.000 2.427 18 V HA 0.489 4.622 4.120 0.022 0.000 0.286 18 V C -0.891 175.032 176.094 -0.285 0.000 1.034 18 V CA -0.539 61.691 62.300 -0.117 0.000 0.893 18 V CB 1.129 32.914 31.823 -0.063 0.000 0.982 18 V HN 0.752 nan 8.190 nan 0.000 0.452 19 Y N 2.365 122.691 120.300 0.043 0.000 2.446 19 Y HA 0.471 5.034 4.550 0.021 0.000 0.345 19 Y C 0.225 176.143 175.900 0.030 0.000 0.984 19 Y CA -0.984 57.136 58.100 0.033 0.000 1.058 19 Y CB 1.695 40.170 38.460 0.025 0.000 1.220 19 Y HN 0.481 nan 8.280 nan 0.000 0.455 20 K N 2.158 122.643 120.400 0.141 0.000 2.322 20 K HA 0.733 5.066 4.320 0.022 0.000 0.283 20 K C -0.847 175.778 176.600 0.041 0.000 1.042 20 K CA -0.036 56.244 56.287 -0.011 0.000 0.958 20 K CB 0.358 32.778 32.500 -0.134 0.000 0.984 20 K HN 0.855 nan 8.250 nan 0.000 0.473 21 A N 3.784 126.624 122.820 0.033 0.000 2.594 21 A HA 0.406 4.739 4.320 0.022 0.000 0.291 21 A C -1.555 176.110 177.584 0.135 0.000 1.105 21 A CA -0.816 51.271 52.037 0.084 0.000 0.694 21 A CB 1.617 20.675 19.000 0.096 0.000 1.291 21 A HN 0.720 nan 8.150 nan 0.000 0.410 22 Q N 0.670 120.540 119.800 0.116 0.000 2.342 22 Q HA 0.347 4.700 4.340 0.022 0.000 0.267 22 Q C -0.414 175.611 176.000 0.041 0.000 1.038 22 Q CA -1.078 54.803 55.803 0.131 0.000 0.832 22 Q CB 2.027 30.806 28.738 0.068 0.000 1.323 22 Q HN 0.881 nan 8.270 nan 0.000 0.448 23 N N 0.674 119.459 118.700 0.141 0.000 2.374 23 N HA 0.043 4.796 4.740 0.022 0.000 0.284 23 N C 0.150 175.586 175.510 -0.124 0.000 1.280 23 N CA -0.294 52.650 53.050 -0.176 0.000 0.963 23 N CB 0.203 38.645 38.487 -0.075 0.000 1.141 23 N HN 0.361 nan 8.380 nan 0.000 0.565 24 N N -1.968 116.662 118.700 -0.116 0.000 2.521 24 N HA 0.006 4.759 4.740 0.022 0.000 0.188 24 N C -0.354 174.888 175.510 -0.446 0.000 1.146 24 N CA 0.491 53.437 53.050 -0.172 0.000 0.893 24 N CB -0.308 38.026 38.487 -0.256 0.000 0.975 24 N HN 0.486 nan 8.380 nan 0.000 0.451 25 Y N -1.575 118.736 120.300 0.017 0.000 2.612 25 Y HA 0.357 4.920 4.550 0.022 0.000 0.250 25 Y C 1.585 177.506 175.900 0.034 0.000 1.175 25 Y CA -0.191 57.924 58.100 0.024 0.000 1.205 25 Y CB 0.458 38.928 38.460 0.018 0.000 1.201 25 Y HN 0.011 nan 8.280 nan 0.000 0.532 26 G N 0.342 109.212 108.800 0.117 0.000 2.179 26 G HA2 -0.279 3.694 3.960 0.022 0.000 0.260 26 G HA3 -0.279 3.694 3.960 0.022 0.000 0.260 26 G C -0.018 174.934 174.900 0.086 0.000 0.977 26 G CA -0.071 45.081 45.100 0.087 0.000 0.641 26 G HN 0.410 nan 8.290 nan 0.000 0.533 27 E N 0.914 121.193 120.200 0.132 0.000 2.331 27 E HA 0.487 4.850 4.350 0.022 0.000 0.272 27 E C 0.070 176.661 176.600 -0.015 0.000 1.036 27 E CA 0.049 56.468 56.400 0.033 0.000 0.864 27 E CB 0.834 30.568 29.700 0.056 0.000 1.035 27 E HN 0.137 nan 8.360 nan 0.000 0.408 28 T N 2.989 117.406 114.554 -0.228 0.000 2.837 28 T HA 0.481 4.844 4.350 0.022 0.000 0.285 28 T C -0.757 173.676 174.700 -0.445 0.000 0.984 28 T CA -0.283 61.704 62.100 -0.189 0.000 1.049 28 T CB 0.231 69.008 68.868 -0.151 0.000 0.947 28 T HN 0.222 nan 8.240 nan 0.000 0.472 29 F N 0.294 120.287 119.950 0.071 0.000 2.664 29 F HA 0.694 5.234 4.527 0.021 0.000 0.317 29 F C -0.063 175.794 175.800 0.094 0.000 1.108 29 F CA -1.411 56.677 58.000 0.147 0.000 0.957 29 F CB 1.427 40.503 39.000 0.126 0.000 1.365 29 F HN 0.561 nan 8.300 nan 0.000 0.475 30 A N 1.886 124.949 122.820 0.405 0.000 2.288 30 A HA 0.798 5.130 4.320 0.022 0.000 0.320 30 A C -1.299 176.449 177.584 0.274 0.000 1.217 30 A CA -0.541 51.682 52.037 0.310 0.000 0.840 30 A CB 0.399 19.593 19.000 0.325 0.000 1.179 30 A HN 0.686 nan 8.150 nan 0.000 0.504 31 L N 2.594 123.934 121.223 0.194 0.000 2.287 31 L HA 0.444 4.797 4.340 0.022 0.000 0.287 31 L C 0.288 177.302 176.870 0.240 0.000 1.022 31 L CA -0.445 54.478 54.840 0.139 0.000 0.814 31 L CB 1.610 43.680 42.059 0.018 0.000 1.217 31 L HN 0.734 nan 8.230 nan 0.000 0.420 32 K N 4.495 125.045 120.400 0.250 0.000 2.299 32 K HA 0.208 4.541 4.320 0.022 0.000 0.268 32 K C -0.370 176.343 176.600 0.189 0.000 1.075 32 K CA -0.553 55.873 56.287 0.233 0.000 0.936 32 K CB 0.784 33.465 32.500 0.302 0.000 1.228 32 K HN 0.418 nan 8.250 nan 0.000 0.454 33 K N 5.898 126.428 120.400 0.216 0.000 2.316 33 K HA 0.138 4.471 4.320 0.022 0.000 0.289 33 K C 0.020 176.706 176.600 0.144 0.000 1.070 33 K CA -0.580 55.809 56.287 0.171 0.000 0.928 33 K CB 0.477 33.111 32.500 0.223 0.000 1.039 33 K HN 0.481 nan 8.250 nan 0.000 0.480 34 I N 4.106 124.746 120.570 0.116 0.000 2.581 34 I HA 0.090 4.273 4.170 0.022 0.000 0.288 34 I C 1.205 177.384 176.117 0.103 0.000 1.047 34 I CA 0.000 61.368 61.300 0.114 0.000 1.374 34 I CB 1.144 39.202 38.000 0.098 0.000 1.423 34 I HN 0.661 nan 8.210 nan 0.000 0.549 35 R N 3.249 123.817 120.500 0.112 0.000 2.356 35 R HA 0.328 4.681 4.340 0.022 0.000 0.234 35 R C -0.076 176.275 176.300 0.085 0.000 0.929 35 R CA -0.241 55.917 56.100 0.095 0.000 1.084 35 R CB -0.229 30.128 30.300 0.094 0.000 1.105 35 R HN 0.511 nan 8.270 nan 0.000 0.515 46 T N 2.981 117.518 114.554 -0.029 0.000 2.746 46 T HA -0.014 4.349 4.350 0.022 0.000 0.267 46 T C 1.727 176.409 174.700 -0.030 0.000 1.039 46 T CA 2.348 64.417 62.100 -0.051 0.000 1.142 46 T CB -0.856 67.946 68.868 -0.109 0.000 0.866 46 T HN 0.675 nan 8.240 nan 0.000 0.444 47 T N 2.066 116.614 114.554 -0.010 0.000 2.821 47 T HA 0.077 4.440 4.350 0.022 0.000 0.267 47 T C 1.979 176.694 174.700 0.025 0.000 1.046 47 T CA 0.755 62.866 62.100 0.019 0.000 1.139 47 T CB -0.364 68.526 68.868 0.036 0.000 0.871 47 T HN 0.330 nan 8.240 nan 0.000 0.454 48 I N 0.756 121.338 120.570 0.020 0.000 2.264 48 I HA -0.199 3.984 4.170 0.022 0.000 0.248 48 I C 2.813 178.938 176.117 0.013 0.000 1.111 48 I CA 1.347 62.659 61.300 0.019 0.000 1.382 48 I CB -0.302 37.707 38.000 0.014 0.000 1.060 48 I HN 0.140 nan 8.210 nan 0.000 0.418 49 R N 0.312 120.817 120.500 0.008 0.000 2.075 49 R HA -0.183 4.170 4.340 0.022 0.000 0.232 49 R C 2.270 178.579 176.300 0.015 0.000 1.126 49 R CA 1.396 57.502 56.100 0.009 0.000 0.963 49 R CB -0.326 29.976 30.300 0.004 0.000 0.858 49 R HN 0.396 nan 8.270 nan 0.000 0.435 50 E N 0.994 121.211 120.200 0.027 0.000 2.058 50 E HA -0.215 4.148 4.350 0.022 0.000 0.194 50 E C 1.922 178.542 176.600 0.032 0.000 0.997 50 E CA 1.272 57.704 56.400 0.053 0.000 0.801 50 E CB -0.044 29.709 29.700 0.088 0.000 0.746 50 E HN 0.280 nan 8.360 nan 0.000 0.450 51 I N 1.047 121.631 120.570 0.023 0.000 2.286 51 I HA -0.283 3.900 4.170 0.022 0.000 0.248 51 I C 2.624 178.729 176.117 -0.021 0.000 1.115 51 I CA 1.319 62.617 61.300 -0.003 0.000 1.392 51 I CB -0.287 37.712 38.000 -0.003 0.000 1.065 51 I HN 0.187 nan 8.210 nan 0.000 0.418 52 S N 1.002 116.695 115.700 -0.013 0.000 2.383 52 S HA -0.130 4.353 4.470 0.022 0.000 0.227 52 S C 1.990 176.568 174.600 -0.038 0.000 1.026 52 S CA 0.903 59.092 58.200 -0.017 0.000 0.981 52 S CB -0.807 62.390 63.200 -0.004 0.000 0.818 52 S HN 0.399 nan 8.310 nan 0.000 0.472 53 I N 1.576 122.112 120.570 -0.057 0.000 2.179 53 I HA -0.140 4.043 4.170 0.022 0.000 0.242 53 I C 2.377 178.383 176.117 -0.186 0.000 1.088 53 I CA 1.240 62.465 61.300 -0.124 0.000 1.357 53 I CB -0.404 37.500 38.000 -0.160 0.000 1.051 53 I HN 0.259 nan 8.210 nan 0.000 0.409 54 L N 0.219 121.343 121.223 -0.165 0.000 2.191 54 L HA -0.203 4.149 4.340 0.022 0.000 0.212 54 L C 2.445 179.265 176.870 -0.082 0.000 1.103 54 L CA 1.284 56.042 54.840 -0.136 0.000 0.769 54 L CB -0.474 41.563 42.059 -0.038 0.000 0.908 54 L HN 0.171 nan 8.230 nan 0.000 0.438 55 K N -0.440 119.923 120.400 -0.062 0.000 2.103 55 K HA -0.106 4.227 4.320 0.022 0.000 0.204 55 K C 2.135 178.726 176.600 -0.016 0.000 1.052 55 K CA 0.786 57.051 56.287 -0.036 0.000 0.945 55 K CB 0.166 32.651 32.500 -0.026 0.000 0.722 55 K HN 0.200 nan 8.250 nan 0.000 0.443 56 E N 0.466 120.654 120.200 -0.021 0.000 2.072 56 E HA -0.068 4.295 4.350 0.022 0.000 0.190 56 E C 0.221 176.856 176.600 0.060 0.000 0.982 56 E CA 0.614 57.015 56.400 0.003 0.000 0.803 56 E CB 0.108 29.795 29.700 -0.021 0.000 0.755 56 E HN 0.250 nan 8.360 nan 0.000 0.453 57 L N 2.762 124.016 121.223 0.052 0.000 2.315 57 L HA 0.145 4.498 4.340 0.022 0.000 0.283 57 L C -0.006 176.940 176.870 0.127 0.000 1.089 57 L CA -0.049 54.915 54.840 0.205 0.000 0.833 57 L CB 0.321 42.439 42.059 0.098 0.000 1.170 57 L HN -0.280 nan 8.230 nan 0.000 0.442 58 K N 3.732 124.220 120.400 0.146 0.000 2.559 58 K HA 0.513 4.846 4.320 0.022 0.000 0.249 58 K C -1.266 175.201 176.600 -0.222 0.000 0.958 58 K CA -0.683 55.595 56.287 -0.015 0.000 0.901 58 K CB 2.092 34.605 32.500 0.023 0.000 1.124 58 K HN 0.555 nan 8.250 nan 0.000 0.437 59 H N -0.809 118.044 119.070 -0.363 0.000 3.079 59 H HA 0.188 4.757 4.556 0.022 0.000 0.356 59 H C 0.502 175.689 175.328 -0.234 0.000 1.221 59 H CA -0.236 55.525 56.048 -0.477 0.000 1.185 59 H CB 1.596 30.852 29.762 -0.843 0.000 1.882 59 H HN 0.359 nan 8.280 nan 0.000 0.543 60 S N 1.482 116.811 115.700 -0.620 0.000 2.387 60 S HA -0.151 4.332 4.470 0.022 0.000 0.230 60 S C 0.906 175.440 174.600 -0.110 0.000 1.035 60 S CA 1.503 59.508 58.200 -0.324 0.000 1.014 60 S CB -0.129 62.846 63.200 -0.374 0.000 0.836 60 S HN 0.631 nan 8.310 nan 0.000 0.466 61 N N 0.632 119.379 118.700 0.078 0.000 2.321 61 N HA 0.335 5.088 4.740 0.022 0.000 0.242 61 N C -0.669 174.917 175.510 0.127 0.000 1.141 61 N CA 0.175 53.300 53.050 0.125 0.000 0.864 61 N CB 0.597 39.177 38.487 0.153 0.000 1.100 61 N HN 0.373 nan 8.380 nan 0.000 0.510 62 I N 0.747 121.389 120.570 0.119 0.000 2.533 62 I HA 0.247 4.430 4.170 0.022 0.000 0.290 62 I C 0.034 176.210 176.117 0.099 0.000 1.056 62 I CA -1.019 60.367 61.300 0.144 0.000 1.057 62 I CB 2.655 40.750 38.000 0.159 0.000 1.240 62 I HN -0.323 nan 8.210 nan 0.000 0.423 63 V N 5.962 125.953 119.914 0.129 0.000 2.673 63 V HA 0.051 4.184 4.120 0.022 0.000 0.303 63 V C 0.473 176.642 176.094 0.125 0.000 1.046 63 V CA -0.170 62.189 62.300 0.098 0.000 1.126 63 V CB 0.230 32.086 31.823 0.055 0.000 0.934 63 V HN 0.629 nan 8.190 nan 0.000 0.487 64 K N 3.681 124.105 120.400 0.040 0.000 2.183 64 K HA 0.500 4.833 4.320 0.022 0.000 0.274 64 K C -0.672 175.813 176.600 -0.193 0.000 1.009 64 K CA -0.745 55.469 56.287 -0.121 0.000 0.888 64 K CB 1.687 34.008 32.500 -0.298 0.000 1.078 64 K HN 0.458 nan 8.250 nan 0.000 0.459 65 L N 3.077 124.148 121.223 -0.252 0.000 2.312 65 L HA 0.203 4.556 4.340 0.022 0.000 0.281 65 L C -0.203 176.423 176.870 -0.407 0.000 1.070 65 L CA 0.374 54.911 54.840 -0.504 0.000 0.805 65 L CB 0.549 42.318 42.059 -0.484 0.000 1.174 65 L HN 0.682 nan 8.230 nan 0.000 0.434 66 Y N 1.593 121.779 120.300 -0.189 0.000 2.539 66 Y HA 0.234 4.797 4.550 0.022 0.000 0.284 66 Y C 0.336 176.151 175.900 -0.142 0.000 1.134 66 Y CA -0.075 57.965 58.100 -0.099 0.000 1.251 66 Y CB 0.641 39.079 38.460 -0.037 0.000 1.260 66 Y HN 0.718 nan 8.280 nan 0.000 0.528 67 D N -1.548 118.818 120.400 -0.058 0.000 2.779 67 D HA 0.285 4.938 4.640 0.022 0.000 0.331 67 D C -1.695 174.490 176.300 -0.191 0.000 1.331 67 D CA -0.440 53.496 54.000 -0.106 0.000 0.866 67 D CB 1.925 42.691 40.800 -0.056 0.000 1.409 67 D HN -0.200 nan 8.370 nan 0.000 0.486 68 V N 0.433 120.227 119.914 -0.201 0.000 2.525 68 V HA 0.444 4.576 4.120 0.022 0.000 0.299 68 V C -0.291 175.498 176.094 -0.508 0.000 1.034 68 V CA -0.637 61.480 62.300 -0.305 0.000 0.863 68 V CB 1.373 33.041 31.823 -0.258 0.000 0.999 68 V HN 0.458 nan 8.190 nan 0.000 0.423 69 I N 5.083 125.411 120.570 -0.402 0.000 2.328 69 I HA 0.414 4.597 4.170 0.022 0.000 0.287 69 I C -0.079 175.866 176.117 -0.287 0.000 1.012 69 I CA -0.354 60.748 61.300 -0.331 0.000 1.195 69 I CB 0.805 38.738 38.000 -0.112 0.000 1.350 69 I HN 0.673 nan 8.210 nan 0.000 0.464 70 H N 4.422 123.496 119.070 0.006 0.000 2.700 70 H HA 0.342 4.911 4.556 0.021 0.000 0.269 70 H C -0.321 175.013 175.328 0.009 0.000 1.222 70 H CA -0.724 55.329 56.048 0.007 0.000 1.254 70 H CB 0.038 29.802 29.762 0.004 0.000 1.413 70 H HN 0.386 nan 8.280 nan 0.000 0.507 71 T N 1.482 116.099 114.554 0.105 0.000 2.828 71 T HA -0.003 4.359 4.350 0.022 0.000 0.290 71 T C 1.575 176.317 174.700 0.069 0.000 1.019 71 T CA -0.697 61.447 62.100 0.073 0.000 1.031 71 T CB 2.138 71.033 68.868 0.045 0.000 1.001 71 T HN 0.559 nan 8.240 nan 0.000 0.531 72 K N 0.467 120.895 120.400 0.047 0.000 2.097 72 K HA -0.002 4.331 4.320 0.022 0.000 0.205 72 K C 1.567 178.189 176.600 0.035 0.000 1.050 72 K CA 1.314 57.623 56.287 0.037 0.000 0.938 72 K CB 0.034 32.549 32.500 0.025 0.000 0.718 72 K HN 0.321 nan 8.250 nan 0.000 0.442 73 K N -0.196 120.224 120.400 0.033 0.000 2.358 73 K HA 0.150 4.483 4.320 0.022 0.000 0.197 73 K C -0.391 176.230 176.600 0.034 0.000 1.025 73 K CA -0.058 56.248 56.287 0.031 0.000 1.104 73 K CB 0.674 33.189 32.500 0.025 0.000 0.855 73 K HN -0.047 nan 8.250 nan 0.000 0.531 74 R N 0.575 121.099 120.500 0.039 0.000 2.626 74 R HA 0.401 4.754 4.340 0.022 0.000 0.274 74 R C -1.972 174.353 176.300 0.041 0.000 1.031 74 R CA -0.937 55.185 56.100 0.036 0.000 0.898 74 R CB 1.811 32.126 30.300 0.025 0.000 1.222 74 R HN -0.131 nan 8.270 nan 0.000 0.455 75 L N 2.487 123.733 121.223 0.038 0.000 2.470 75 L HA 0.582 4.935 4.340 0.022 0.000 0.268 75 L C -1.732 175.148 176.870 0.016 0.000 0.964 75 L CA -0.584 54.273 54.840 0.028 0.000 0.839 75 L CB 2.341 44.432 42.059 0.053 0.000 1.276 75 L HN 0.394 nan 8.230 nan 0.000 0.403 76 V N 5.886 125.783 119.914 -0.029 0.000 2.623 76 V HA 0.477 4.609 4.120 0.022 0.000 0.304 76 V C -0.370 175.675 176.094 -0.081 0.000 1.054 76 V CA -0.633 61.650 62.300 -0.028 0.000 0.882 76 V CB 1.909 33.702 31.823 -0.051 0.000 1.002 76 V HN 0.599 nan 8.190 nan 0.000 0.424 77 L N 4.745 125.948 121.223 -0.033 0.000 2.275 77 L HA 0.584 4.937 4.340 0.022 0.000 0.288 77 L C -0.447 176.323 176.870 -0.167 0.000 1.046 77 L CA -0.717 54.037 54.840 -0.142 0.000 0.805 77 L CB 1.708 43.726 42.059 -0.068 0.000 1.193 77 L HN 0.362 nan 8.230 nan 0.000 0.426 78 V N 4.236 123.961 119.914 -0.316 0.000 2.370 78 V HA 0.415 4.548 4.120 0.022 0.000 0.279 78 V C -0.236 175.740 176.094 -0.197 0.000 1.029 78 V CA -0.184 61.975 62.300 -0.234 0.000 0.870 78 V CB 1.142 32.757 31.823 -0.346 0.000 0.984 78 V HN 0.414 nan 8.190 nan 0.000 0.451 79 F N 2.029 122.065 119.950 0.144 0.000 2.618 79 F HA 0.489 5.029 4.527 0.021 0.000 0.332 79 F C 0.701 176.723 175.800 0.371 0.000 1.061 79 F CA -1.016 57.069 58.000 0.142 0.000 0.974 79 F CB 1.421 40.470 39.000 0.081 0.000 1.310 79 F HN 0.609 nan 8.300 nan 0.000 0.491 80 E N -0.075 120.377 120.200 0.421 0.000 2.404 80 E HA 0.102 4.465 4.350 0.022 0.000 0.261 80 E C -1.328 175.460 176.600 0.314 0.000 1.074 80 E CA -0.372 56.288 56.400 0.434 0.000 0.917 80 E CB 0.793 30.635 29.700 0.236 0.000 0.965 80 E HN 0.632 nan 8.360 nan 0.000 0.433 81 H N 1.548 120.690 119.070 0.120 0.000 2.466 81 H HA 0.461 5.030 4.556 0.022 0.000 0.338 81 H C -1.590 173.748 175.328 0.016 0.000 1.091 81 H CA -0.758 55.327 56.048 0.062 0.000 1.207 81 H CB 0.895 30.679 29.762 0.037 0.000 1.466 81 H HN 0.415 nan 8.280 nan 0.000 0.493 82 L N 4.380 125.212 121.223 -0.651 0.000 2.365 82 L HA 0.255 4.608 4.340 0.022 0.000 0.273 82 L C 0.890 177.323 176.870 -0.729 0.000 1.000 82 L CA -0.562 53.955 54.840 -0.538 0.000 0.819 82 L CB 2.050 43.950 42.059 -0.265 0.000 1.284 82 L HN 0.732 nan 8.230 nan 0.000 0.418 83 D N 0.283 120.435 120.400 -0.413 0.000 2.178 83 D HA -0.080 4.573 4.640 0.022 0.000 0.201 83 D C 0.386 176.622 176.300 -0.108 0.000 0.980 83 D CA 1.371 55.264 54.000 -0.178 0.000 0.842 83 D CB 0.420 41.197 40.800 -0.039 0.000 0.948 83 D HN 0.443 nan 8.370 nan 0.000 0.472 84 Q N 0.142 119.864 119.800 -0.130 0.000 2.495 84 Q HA 0.308 4.661 4.340 0.022 0.000 0.287 84 Q C -1.255 174.674 176.000 -0.117 0.000 1.078 84 Q CA -0.706 55.044 55.803 -0.088 0.000 0.793 84 Q CB 2.689 31.391 28.738 -0.059 0.000 1.459 84 Q HN 0.085 nan 8.270 nan 0.000 0.422 85 D N -0.543 119.799 120.400 -0.097 0.000 2.497 85 D HA 0.187 4.840 4.640 0.022 0.000 0.243 85 D C 0.463 176.700 176.300 -0.105 0.000 1.039 85 D CA -0.756 53.172 54.000 -0.121 0.000 1.052 85 D CB 0.725 41.459 40.800 -0.111 0.000 1.344 85 D HN 0.383 nan 8.370 nan 0.000 0.553 86 L N 0.432 121.576 121.223 -0.131 0.000 2.141 86 L HA 0.008 4.361 4.340 0.022 0.000 0.209 86 L C 2.087 178.948 176.870 -0.014 0.000 1.094 86 L CA 1.808 56.593 54.840 -0.092 0.000 0.763 86 L CB -0.683 41.305 42.059 -0.118 0.000 0.908 86 L HN 0.639 nan 8.230 nan 0.000 0.437 87 K N -0.525 119.863 120.400 -0.020 0.000 2.063 87 K HA -0.261 4.072 4.320 0.022 0.000 0.208 87 K C 2.137 178.754 176.600 0.027 0.000 1.048 87 K CA 1.756 58.054 56.287 0.020 0.000 0.928 87 K CB 0.014 32.517 32.500 0.005 0.000 0.713 87 K HN 0.199 nan 8.250 nan 0.000 0.442 88 K N 0.514 120.918 120.400 0.007 0.000 2.057 88 K HA -0.105 4.228 4.320 0.022 0.000 0.206 88 K C 1.918 178.536 176.600 0.030 0.000 1.050 88 K CA 0.827 57.123 56.287 0.015 0.000 0.935 88 K CB -0.190 32.311 32.500 0.001 0.000 0.715 88 K HN 0.053 nan 8.250 nan 0.000 0.439 89 L N 0.630 121.874 121.223 0.036 0.000 2.046 89 L HA -0.120 4.233 4.340 0.022 0.000 0.208 89 L C 1.682 178.597 176.870 0.076 0.000 1.077 89 L CA 1.565 56.446 54.840 0.067 0.000 0.747 89 L CB -0.192 41.931 42.059 0.107 0.000 0.896 89 L HN 0.152 nan 8.230 nan 0.000 0.432 90 L N -1.201 120.068 121.223 0.078 0.000 2.109 90 L HA -0.160 4.193 4.340 0.022 0.000 0.207 90 L C 2.154 179.063 176.870 0.064 0.000 1.086 90 L CA 0.864 55.752 54.840 0.080 0.000 0.760 90 L CB -0.707 41.408 42.059 0.094 0.000 0.910 90 L HN 0.230 nan 8.230 nan 0.000 0.437 91 D N -0.038 120.397 120.400 0.059 0.000 2.084 91 D HA -0.166 4.487 4.640 0.022 0.000 0.194 91 D C 2.291 178.616 176.300 0.041 0.000 0.990 91 D CA 1.872 55.903 54.000 0.051 0.000 0.826 91 D CB -0.303 40.525 40.800 0.045 0.000 0.971 91 D HN 0.252 nan 8.370 nan 0.000 0.453 92 V N -0.752 119.185 119.914 0.038 0.000 2.490 92 V HA -0.084 4.049 4.120 0.022 0.000 0.250 92 V C 1.305 177.418 176.094 0.033 0.000 1.061 92 V CA 0.360 62.679 62.300 0.033 0.000 1.064 92 V CB -1.024 30.818 31.823 0.031 0.000 0.670 92 V HN 0.070 nan 8.190 nan 0.000 0.461 93 C N 2.951 122.275 119.300 0.039 0.000 2.629 93 C HA 0.329 4.802 4.460 0.022 0.000 0.410 93 C C 0.973 175.980 174.990 0.029 0.000 1.339 93 C CA -0.558 58.482 59.018 0.037 0.000 1.810 93 C CB -0.736 27.032 27.740 0.048 0.000 2.549 93 C HN 0.865 nan 8.230 nan 0.000 0.589 94 E N 2.424 122.637 120.200 0.021 0.000 2.905 94 E HA 0.193 4.556 4.350 0.022 0.000 0.240 94 E C 0.945 177.554 176.600 0.014 0.000 0.990 94 E CA 0.624 57.033 56.400 0.015 0.000 0.954 94 E CB -0.234 29.472 29.700 0.010 0.000 0.908 94 E HN 0.888 nan 8.360 nan 0.000 0.532 95 G N 3.642 112.449 108.800 0.012 0.000 2.020 95 G HA2 0.110 4.083 3.960 0.022 0.000 0.237 95 G HA3 0.110 4.083 3.960 0.022 0.000 0.237 95 G C 0.753 175.658 174.900 0.009 0.000 0.652 95 G CA 0.580 45.684 45.100 0.007 0.000 1.014 95 G HN 1.475 nan 8.290 nan 0.000 0.383 96 G N -0.329 108.484 108.800 0.022 0.000 2.697 96 G HA2 0.106 4.079 3.960 0.022 0.000 0.686 96 G HA3 0.106 4.079 3.960 0.022 0.000 0.686 96 G C -0.103 174.815 174.900 0.029 0.000 1.179 96 G CA -0.550 44.566 45.100 0.027 0.000 0.765 96 G HN 0.975 nan 8.290 nan 0.000 0.649 97 L N 0.501 121.748 121.223 0.040 0.000 2.475 97 L HA 0.444 4.797 4.340 0.022 0.000 0.253 97 L C 1.261 178.130 176.870 -0.002 0.000 1.198 97 L CA -0.570 54.284 54.840 0.022 0.000 0.814 97 L CB 0.397 42.471 42.059 0.025 0.000 1.134 97 L HN 0.699 nan 8.230 nan 0.000 0.478 98 E N -0.212 119.971 120.200 -0.028 0.000 2.373 98 E HA 0.029 4.392 4.350 0.022 0.000 0.267 98 E C 0.878 177.456 176.600 -0.036 0.000 1.032 98 E CA -0.093 56.288 56.400 -0.032 0.000 0.889 98 E CB 1.091 30.765 29.700 -0.042 0.000 0.984 98 E HN 0.607 nan 8.360 nan 0.000 0.425 99 S N 1.732 117.424 115.700 -0.014 0.000 2.368 99 S HA -0.236 4.247 4.470 0.022 0.000 0.226 99 S C 1.886 176.476 174.600 -0.017 0.000 1.044 99 S CA 1.295 59.502 58.200 0.012 0.000 1.062 99 S CB -0.300 62.909 63.200 0.016 0.000 0.931 99 S HN 0.391 nan 8.310 nan 0.000 0.440 100 V N 2.058 121.939 119.914 -0.056 0.000 2.407 100 V HA -0.181 3.952 4.120 0.022 0.000 0.248 100 V C 2.652 178.661 176.094 -0.141 0.000 1.055 100 V CA 2.195 64.444 62.300 -0.085 0.000 1.049 100 V CB -1.392 30.385 31.823 -0.078 0.000 0.662 100 V HN 0.576 nan 8.190 nan 0.000 0.455 101 T N 0.251 114.686 114.554 -0.199 0.000 2.777 101 T HA -0.103 4.260 4.350 0.022 0.000 0.266 101 T C 2.068 176.472 174.700 -0.494 0.000 1.040 101 T CA 1.491 63.337 62.100 -0.422 0.000 1.141 101 T CB -0.361 68.254 68.868 -0.421 0.000 0.868 101 T HN 0.566 nan 8.240 nan 0.000 0.444 102 A N 1.640 124.342 122.820 -0.195 0.000 1.902 102 A HA -0.090 4.243 4.320 0.022 0.000 0.217 102 A C 2.226 179.852 177.584 0.071 0.000 1.181 102 A CA 1.829 53.862 52.037 -0.008 0.000 0.623 102 A CB -0.534 18.550 19.000 0.141 0.000 0.818 102 A HN 0.454 nan 8.150 nan 0.000 0.443 103 K N -0.319 120.125 120.400 0.074 0.000 2.063 103 K HA -0.165 4.168 4.320 0.022 0.000 0.208 103 K C 2.373 179.038 176.600 0.107 0.000 1.048 103 K CA 1.660 58.010 56.287 0.105 0.000 0.928 103 K CB -0.220 32.228 32.500 -0.088 0.000 0.713 103 K HN 0.447 nan 8.250 nan 0.000 0.442 104 S N -0.180 115.509 115.700 -0.018 0.000 2.355 104 S HA -0.091 4.392 4.470 0.022 0.000 0.222 104 S C 1.794 176.484 174.600 0.150 0.000 1.031 104 S CA 0.992 59.194 58.200 0.004 0.000 0.993 104 S CB -0.394 62.747 63.200 -0.099 0.000 0.859 104 S HN 0.425 nan 8.310 nan 0.000 0.453 105 F N 0.554 120.516 119.950 0.019 0.000 2.146 105 F HA -0.058 4.482 4.527 0.021 0.000 0.298 105 F C 2.253 178.040 175.800 -0.021 0.000 1.096 105 F CA 0.491 58.489 58.000 -0.003 0.000 1.275 105 F CB -0.241 38.764 39.000 0.008 0.000 1.008 105 F HN 0.285 nan 8.300 nan 0.000 0.480 106 L N 0.485 121.815 121.223 0.177 0.000 2.083 106 L HA -0.174 4.179 4.340 0.022 0.000 0.209 106 L C 2.120 179.003 176.870 0.021 0.000 1.083 106 L CA 1.351 56.213 54.840 0.037 0.000 0.752 106 L CB -0.688 41.287 42.059 -0.140 0.000 0.899 106 L HN 0.152 nan 8.230 nan 0.000 0.433 107 L N -1.105 120.136 121.223 0.030 0.000 2.093 107 L HA -0.184 4.169 4.340 0.022 0.000 0.208 107 L C 2.357 179.127 176.870 -0.166 0.000 1.085 107 L CA 1.601 56.278 54.840 -0.272 0.000 0.755 107 L CB -0.475 41.392 42.059 -0.319 0.000 0.904 107 L HN 0.368 nan 8.230 nan 0.000 0.435 108 Q N -0.736 119.043 119.800 -0.036 0.000 2.049 108 Q HA -0.174 4.179 4.340 0.022 0.000 0.198 108 Q C 2.235 178.220 176.000 -0.025 0.000 0.971 108 Q CA 1.607 57.406 55.803 -0.008 0.000 0.833 108 Q CB -0.372 28.390 28.738 0.042 0.000 0.896 108 Q HN 0.506 nan 8.270 nan 0.000 0.434 109 L N 0.902 122.104 121.223 -0.034 0.000 2.012 109 L HA -0.202 4.151 4.340 0.022 0.000 0.210 109 L C 1.955 178.770 176.870 -0.092 0.000 1.073 109 L CA 1.688 56.486 54.840 -0.070 0.000 0.748 109 L CB -0.531 41.489 42.059 -0.065 0.000 0.891 109 L HN 0.209 nan 8.230 nan 0.000 0.431 110 L N -0.478 120.686 121.223 -0.099 0.000 2.046 110 L HA -0.228 4.125 4.340 0.022 0.000 0.208 110 L C 2.435 179.234 176.870 -0.119 0.000 1.077 110 L CA 1.296 56.067 54.840 -0.114 0.000 0.747 110 L CB -0.729 41.249 42.059 -0.135 0.000 0.896 110 L HN 0.429 nan 8.230 nan 0.000 0.432 111 N N 0.166 118.806 118.700 -0.101 0.000 2.084 111 N HA -0.134 4.619 4.740 0.022 0.000 0.190 111 N C 1.824 177.234 175.510 -0.166 0.000 1.030 111 N CA 1.627 54.647 53.050 -0.051 0.000 0.849 111 N CB -0.443 38.086 38.487 0.071 0.000 1.012 111 N HN 0.364 nan 8.380 nan 0.000 0.423 112 G N 1.396 110.114 108.800 -0.136 0.000 2.440 112 G HA2 -0.175 3.797 3.960 0.022 0.000 0.218 112 G HA3 -0.175 3.797 3.960 0.022 0.000 0.218 112 G C 1.649 176.445 174.900 -0.174 0.000 1.154 112 G CA 0.479 45.447 45.100 -0.220 0.000 0.767 112 G HN 0.272 nan 8.290 nan 0.000 0.552 113 I N 1.044 121.509 120.570 -0.175 0.000 2.500 113 I HA 0.018 4.201 4.170 0.022 0.000 0.252 113 I C 3.181 179.076 176.117 -0.370 0.000 1.142 113 I CA 0.627 61.760 61.300 -0.278 0.000 1.451 113 I CB -0.080 37.734 38.000 -0.311 0.000 1.093 113 I HN 0.221 nan 8.210 nan 0.000 0.430 114 A N 0.502 123.196 122.820 -0.209 0.000 1.933 114 A HA -0.280 4.053 4.320 0.022 0.000 0.218 114 A C 2.290 179.844 177.584 -0.049 0.000 1.175 114 A CA 1.528 53.501 52.037 -0.105 0.000 0.628 114 A CB -0.954 18.019 19.000 -0.045 0.000 0.814 114 A HN 0.520 nan 8.150 nan 0.000 0.444 115 Y N -0.042 120.124 120.300 -0.224 0.000 2.145 115 Y HA -0.271 4.293 4.550 0.024 0.000 0.286 115 Y C 2.618 178.465 175.900 -0.087 0.000 1.145 115 Y CA 1.558 59.540 58.100 -0.197 0.000 1.148 115 Y CB -0.772 37.410 38.460 -0.464 0.000 0.981 115 Y HN 0.373 nan 8.280 nan 0.000 0.507 116 C N 0.305 119.623 119.300 0.031 0.000 2.393 116 C HA -0.271 4.202 4.460 0.022 0.000 0.276 116 C C 2.606 177.663 174.990 0.111 0.000 1.215 116 C CA 1.965 61.032 59.018 0.081 0.000 1.743 116 C CB -1.562 26.283 27.740 0.175 0.000 2.044 116 C HN 0.670 nan 8.230 nan 0.000 0.464 117 H N -0.462 118.615 119.070 0.011 0.000 2.389 117 H HA -0.133 4.437 4.556 0.024 0.000 0.299 117 H C 1.747 177.056 175.328 -0.031 0.000 1.081 117 H CA 1.162 57.221 56.048 0.019 0.000 1.345 117 H CB -0.106 29.680 29.762 0.041 0.000 1.393 117 H HN 0.451 nan 8.280 nan 0.000 0.520 118 D N 0.355 120.775 120.400 0.034 0.000 2.178 118 D HA -0.094 4.559 4.640 0.022 0.000 0.201 118 D C 1.551 177.770 176.300 -0.134 0.000 0.980 118 D CA 0.825 54.786 54.000 -0.064 0.000 0.842 118 D CB 0.057 40.786 40.800 -0.118 0.000 0.948 118 D HN 0.150 nan 8.370 nan 0.000 0.472 119 R N 0.344 120.724 120.500 -0.200 0.000 2.391 119 R HA 0.236 4.589 4.340 0.022 0.000 0.249 119 R C 0.116 176.373 176.300 -0.071 0.000 0.957 119 R CA -0.250 55.733 56.100 -0.194 0.000 1.093 119 R CB -0.313 29.800 30.300 -0.310 0.000 1.156 119 R HN 0.198 nan 8.270 nan 0.000 0.526 120 R N -0.913 119.585 120.500 -0.003 0.000 3.531 120 R HA -0.115 4.238 4.340 0.022 0.000 0.280 120 R C -0.750 175.615 176.300 0.108 0.000 1.130 120 R CA 0.581 56.721 56.100 0.067 0.000 0.757 120 R CB -2.356 27.983 30.300 0.065 0.000 1.218 120 R HN -0.075 nan 8.270 nan 0.000 0.454 121 V N 1.968 121.963 119.914 0.135 0.000 2.409 121 V HA 0.427 4.560 4.120 0.022 0.000 0.291 121 V C 0.486 176.759 176.094 0.298 0.000 1.020 121 V CA -0.646 61.767 62.300 0.189 0.000 0.848 121 V CB 1.864 33.794 31.823 0.178 0.000 0.990 121 V HN 0.141 nan 8.190 nan 0.000 0.430 122 L N 3.674 125.044 121.223 0.246 0.000 2.309 122 L HA 0.488 4.841 4.340 0.022 0.000 0.282 122 L C 1.049 178.104 176.870 0.309 0.000 1.036 122 L CA -0.568 54.436 54.840 0.274 0.000 0.806 122 L CB 1.445 43.591 42.059 0.146 0.000 1.220 122 L HN 0.755 nan 8.230 nan 0.000 0.429 123 H N 3.001 122.211 119.070 0.234 0.000 2.344 123 H HA 0.046 4.614 4.556 0.021 0.000 0.307 123 H C 0.815 176.204 175.328 0.102 0.000 1.057 123 H CA 1.280 57.399 56.048 0.118 0.000 1.373 123 H CB 0.386 30.134 29.762 -0.022 0.000 1.421 123 H HN 0.623 nan 8.280 nan 0.000 0.532 124 R N -1.284 119.414 120.500 0.329 0.000 3.922 124 R HA -0.182 4.171 4.340 0.022 0.000 0.447 124 R C -0.496 176.021 176.300 0.362 0.000 1.035 124 R CA 1.189 57.471 56.100 0.302 0.000 1.289 124 R CB -1.842 28.616 30.300 0.264 0.000 1.906 124 R HN 0.404 nan 8.270 nan 0.000 0.540 125 D N 0.211 120.851 120.400 0.399 0.000 2.865 125 D HA 0.236 4.889 4.640 0.022 0.000 0.347 125 D C -0.565 175.858 176.300 0.206 0.000 1.498 125 D CA -0.237 53.927 54.000 0.274 0.000 0.787 125 D CB 0.358 41.241 40.800 0.138 0.000 1.190 125 D HN 0.123 nan 8.370 nan 0.000 0.445 126 L N 1.775 123.053 121.223 0.092 0.000 2.455 126 L HA 0.249 4.601 4.340 0.022 0.000 0.272 126 L C 0.643 177.344 176.870 -0.281 0.000 1.174 126 L CA 0.518 55.233 54.840 -0.208 0.000 0.869 126 L CB 0.366 42.279 42.059 -0.242 0.000 1.130 126 L HN 0.101 nan 8.230 nan 0.000 0.474 127 K N 2.082 122.244 120.400 -0.397 0.000 2.625 127 K HA 0.359 4.692 4.320 0.022 0.000 0.284 127 K C -2.841 173.522 176.600 -0.396 0.000 0.984 127 K CA -1.567 54.307 56.287 -0.687 0.000 0.865 127 K CB 1.317 33.439 32.500 -0.631 0.000 1.468 127 K HN -0.069 nan 8.250 nan 0.000 0.407 128 P HA -0.275 nan 4.420 nan 0.000 0.218 128 P C 1.347 178.565 177.300 -0.136 0.000 1.152 128 P CA 1.582 64.593 63.100 -0.148 0.000 0.857 128 P CB 0.198 31.883 31.700 -0.024 0.000 0.787 129 Q N -0.443 119.277 119.800 -0.134 0.000 2.124 129 Q HA -0.136 4.217 4.340 0.022 0.000 0.202 129 Q C 1.318 177.239 176.000 -0.132 0.000 0.977 129 Q CA 1.511 57.245 55.803 -0.114 0.000 0.850 129 Q CB -0.453 28.222 28.738 -0.106 0.000 0.901 129 Q HN 0.382 nan 8.270 nan 0.000 0.429 130 N N -0.595 118.013 118.700 -0.153 0.000 2.383 130 N HA 0.112 4.865 4.740 0.022 0.000 0.192 130 N C -0.825 174.576 175.510 -0.181 0.000 1.141 130 N CA -0.198 52.762 53.050 -0.151 0.000 0.851 130 N CB 0.427 38.839 38.487 -0.124 0.000 0.976 130 N HN 0.141 nan 8.380 nan 0.000 0.465 131 L N 1.956 123.064 121.223 -0.191 0.000 2.295 131 L HA 0.380 4.733 4.340 0.022 0.000 0.281 131 L C -0.930 175.811 176.870 -0.215 0.000 1.018 131 L CA -0.796 53.918 54.840 -0.210 0.000 0.841 131 L CB 0.997 42.920 42.059 -0.227 0.000 1.218 131 L HN -0.065 nan 8.230 nan 0.000 0.424 132 L N 4.799 125.902 121.223 -0.200 0.000 2.334 132 L HA 0.553 4.906 4.340 0.022 0.000 0.277 132 L C -0.063 176.669 176.870 -0.229 0.000 1.075 132 L CA -0.079 54.644 54.840 -0.194 0.000 0.804 132 L CB 1.523 43.483 42.059 -0.165 0.000 1.174 132 L HN 0.372 nan 8.230 nan 0.000 0.438 133 I N 2.352 122.789 120.570 -0.221 0.000 2.619 133 I HA 0.379 4.562 4.170 0.022 0.000 0.292 133 I C -0.593 175.443 176.117 -0.135 0.000 1.100 133 I CA -0.765 60.403 61.300 -0.220 0.000 1.043 133 I CB 2.103 39.912 38.000 -0.319 0.000 1.239 133 I HN 0.699 nan 8.210 nan 0.000 0.420 134 N N 4.366 123.012 118.700 -0.090 0.000 2.604 134 N HA 0.430 5.183 4.740 0.022 0.000 0.297 134 N C 0.409 175.912 175.510 -0.011 0.000 1.266 134 N CA -0.812 52.201 53.050 -0.060 0.000 0.961 134 N CB 0.720 39.172 38.487 -0.058 0.000 1.166 134 N HN 0.382 nan 8.380 nan 0.000 0.601 135 R N -1.110 119.389 120.500 -0.002 0.000 2.189 135 R HA 0.015 4.368 4.340 0.022 0.000 0.218 135 R C 0.352 176.668 176.300 0.027 0.000 1.074 135 R CA 0.874 56.985 56.100 0.018 0.000 0.991 135 R CB -0.038 30.271 30.300 0.015 0.000 0.883 135 R HN 0.601 nan 8.270 nan 0.000 0.457 136 E N -0.785 119.428 120.200 0.021 0.000 2.511 136 E HA 0.051 4.414 4.350 0.022 0.000 0.196 136 E C 0.779 177.410 176.600 0.051 0.000 1.066 136 E CA 0.629 57.044 56.400 0.026 0.000 0.871 136 E CB 0.410 30.117 29.700 0.012 0.000 0.863 136 E HN 0.438 nan 8.360 nan 0.000 0.520 137 G N 1.087 109.938 108.800 0.086 0.000 2.147 137 G HA2 -0.336 3.637 3.960 0.022 0.000 0.244 137 G HA3 -0.336 3.637 3.960 0.022 0.000 0.244 137 G C -0.295 174.720 174.900 0.192 0.000 1.005 137 G CA 0.192 45.405 45.100 0.188 0.000 0.713 137 G HN 0.319 nan 8.290 nan 0.000 0.515 138 E N -0.716 119.526 120.200 0.071 0.000 2.249 138 E HA 0.622 4.985 4.350 0.022 0.000 0.280 138 E C 0.172 176.738 176.600 -0.057 0.000 1.016 138 E CA -0.637 55.776 56.400 0.022 0.000 0.830 138 E CB 1.901 31.596 29.700 -0.009 0.000 1.081 138 E HN 0.367 nan 8.360 nan 0.000 0.395 139 L N 2.875 124.050 121.223 -0.081 0.000 2.322 139 L HA 0.475 4.828 4.340 0.022 0.000 0.281 139 L C -1.196 175.606 176.870 -0.113 0.000 1.014 139 L CA -0.481 54.244 54.840 -0.191 0.000 0.815 139 L CB 0.655 42.550 42.059 -0.273 0.000 1.247 139 L HN 0.395 nan 8.230 nan 0.000 0.421 140 K N 6.247 126.573 120.400 -0.123 0.000 2.427 140 K HA 0.495 4.828 4.320 0.022 0.000 0.252 140 K C -1.191 175.365 176.600 -0.073 0.000 0.931 140 K CA -0.708 55.541 56.287 -0.063 0.000 0.793 140 K CB 2.653 35.126 32.500 -0.044 0.000 1.211 140 K HN 0.552 nan 8.250 nan 0.000 0.426 141 I N 2.325 122.882 120.570 -0.022 0.000 2.441 141 I HA 0.268 4.451 4.170 0.022 0.000 0.287 141 I C 0.246 176.391 176.117 0.046 0.000 1.049 141 I CA -0.030 61.238 61.300 -0.053 0.000 1.381 141 I CB 1.263 39.235 38.000 -0.047 0.000 1.409 141 I HN 0.690 nan 8.210 nan 0.000 0.523 142 A N 4.056 126.844 122.820 -0.053 0.000 2.483 142 A HA 0.603 4.936 4.320 0.022 0.000 0.286 142 A C -0.469 177.056 177.584 -0.099 0.000 1.207 142 A CA -0.427 51.592 52.037 -0.029 0.000 0.764 142 A CB 1.133 20.055 19.000 -0.129 0.000 1.341 142 A HN 0.727 nan 8.150 nan 0.000 0.428 143 D N -1.533 118.822 120.400 -0.075 0.000 3.187 143 D HA -0.145 4.507 4.640 0.022 0.000 0.244 143 D C -0.769 175.348 176.300 -0.305 0.000 1.114 143 D CA 0.629 54.571 54.000 -0.097 0.000 0.920 143 D CB -1.333 39.418 40.800 -0.081 0.000 0.970 143 D HN 0.420 nan 8.370 nan 0.000 0.418 144 F N -0.187 119.695 119.950 -0.115 0.000 2.701 144 F HA 0.337 4.876 4.527 0.020 0.000 0.295 144 F C 2.268 178.002 175.800 -0.110 0.000 1.165 144 F CA 0.288 58.167 58.000 -0.201 0.000 1.399 144 F CB 0.458 39.417 39.000 -0.068 0.000 0.996 144 F HN 0.327 nan 8.300 nan 0.000 0.513 145 G N -0.365 108.454 108.800 0.031 0.000 2.598 145 G HA2 -0.054 3.919 3.960 0.022 0.000 0.215 145 G HA3 -0.054 3.919 3.960 0.022 0.000 0.215 145 G C 1.183 176.092 174.900 0.014 0.000 1.131 145 G CA 0.416 45.542 45.100 0.044 0.000 0.785 145 G HN 0.431 nan 8.290 nan 0.000 0.539 146 L N 0.244 121.472 121.223 0.009 0.000 3.069 146 L HA 0.453 4.806 4.340 0.022 0.000 0.271 146 L C 1.384 178.301 176.870 0.079 0.000 1.201 146 L CA -0.528 54.349 54.840 0.061 0.000 1.015 146 L CB 0.580 42.700 42.059 0.102 0.000 1.371 146 L HN 0.150 nan 8.230 nan 0.000 0.574 147 A N 0.911 123.756 122.820 0.042 0.000 2.310 147 A HA 0.534 4.867 4.320 0.022 0.000 0.260 147 A C 0.185 177.834 177.584 0.108 0.000 1.112 147 A CA -0.071 52.024 52.037 0.095 0.000 0.804 147 A CB 0.459 19.593 19.000 0.223 0.000 1.081 147 A HN 0.303 nan 8.150 nan 0.000 0.499 148 R N -0.108 120.463 120.500 0.119 0.000 2.515 148 R HA 0.543 4.896 4.340 0.022 0.000 0.291 148 R C -1.439 174.912 176.300 0.085 0.000 1.046 148 R CA -0.185 55.961 56.100 0.076 0.000 0.914 148 R CB 1.505 31.835 30.300 0.049 0.000 1.191 148 R HN 0.954 nan 8.270 nan 0.000 0.435 149 A N 4.253 127.114 122.820 0.068 0.000 2.273 149 A HA 0.434 4.766 4.320 0.022 0.000 0.315 149 A C -0.292 177.369 177.584 0.129 0.000 1.256 149 A CA -0.456 51.637 52.037 0.093 0.000 0.851 149 A CB 0.202 19.245 19.000 0.072 0.000 1.172 149 A HN 0.814 nan 8.150 nan 0.000 0.508 150 F N 2.447 122.371 119.950 -0.044 0.000 2.729 150 F HA -0.260 4.274 4.527 0.013 0.000 0.208 150 F C 1.401 177.139 175.800 -0.104 0.000 1.040 150 F CA 1.675 59.631 58.000 -0.074 0.000 0.844 150 F CB -0.808 38.158 39.000 -0.057 0.000 0.704 150 F HN 1.939 nan 8.300 nan 0.000 0.849 151 G N 0.729 109.374 108.800 -0.258 0.000 2.253 151 G HA2 -0.294 3.679 3.960 0.022 0.000 0.251 151 G HA3 -0.294 3.679 3.960 0.022 0.000 0.251 151 G C 0.199 174.974 174.900 -0.208 0.000 0.998 151 G CA 0.046 44.929 45.100 -0.360 0.000 0.621 151 G HN 0.612 nan 8.290 nan 0.000 0.524 152 I N 3.405 123.899 120.570 -0.127 0.000 2.301 152 I HA 0.320 4.503 4.170 0.022 0.000 0.292 152 I C -1.882 174.222 176.117 -0.022 0.000 1.046 152 I CA -2.839 58.422 61.300 -0.066 0.000 1.282 152 I CB 0.667 38.644 38.000 -0.039 0.000 1.409 152 I HN -0.021 nan 8.210 nan 0.000 0.484 153 P HA 0.158 nan 4.420 nan 0.000 0.279 153 P C 1.031 178.339 177.300 0.013 0.000 1.239 153 P CA -0.242 62.868 63.100 0.016 0.000 0.789 153 P CB 1.847 33.565 31.700 0.030 0.000 0.933 154 V N 2.845 122.773 119.914 0.023 0.000 2.295 154 V HA -0.125 4.008 4.120 0.022 0.000 0.246 154 V C 1.506 177.580 176.094 -0.033 0.000 1.049 154 V CA 1.774 64.075 62.300 0.003 0.000 1.024 154 V CB -0.658 31.177 31.823 0.020 0.000 0.648 154 V HN 0.622 nan 8.190 nan 0.000 0.447 155 R N -0.622 119.864 120.500 -0.022 0.000 2.771 155 R HA 0.345 4.697 4.340 0.022 0.000 0.274 155 R C -0.480 175.838 176.300 0.030 0.000 0.987 155 R CA -0.797 55.277 56.100 -0.044 0.000 0.908 155 R CB 1.501 31.722 30.300 -0.131 0.000 1.213 155 R HN 0.058 nan 8.270 nan 0.000 0.468 156 K N 2.793 123.213 120.400 0.032 0.000 2.416 156 K HA -0.033 4.300 4.320 0.022 0.000 0.283 156 K C -1.095 175.580 176.600 0.126 0.000 1.037 156 K CA 0.174 56.509 56.287 0.079 0.000 0.995 156 K CB 0.392 32.927 32.500 0.057 0.000 0.938 156 K HN 0.503 nan 8.250 nan 0.000 0.475 157 Y N 3.726 124.050 120.300 0.039 0.000 2.402 157 Y HA 0.036 4.601 4.550 0.025 0.000 0.333 157 Y C 0.048 175.985 175.900 0.062 0.000 1.076 157 Y CA 0.621 58.754 58.100 0.054 0.000 1.299 157 Y CB 0.579 39.076 38.460 0.062 0.000 1.197 157 Y HN 0.680 nan 8.280 nan 0.000 0.517 158 T N 1.829 116.238 114.554 -0.241 0.000 2.816 158 T HA 0.133 4.496 4.350 0.022 0.000 0.299 158 T C 0.641 175.207 174.700 -0.224 0.000 1.230 158 T CA -0.560 61.471 62.100 -0.115 0.000 1.007 158 T CB 1.118 69.976 68.868 -0.018 0.000 1.289 158 T HN 0.825 nan 8.240 nan 0.000 0.508 159 H N 1.094 120.094 119.070 -0.116 0.000 2.299 159 H HA -0.095 4.474 4.556 0.021 0.000 0.302 159 H C 1.601 176.873 175.328 -0.094 0.000 1.078 159 H CA 2.331 58.322 56.048 -0.094 0.000 1.323 159 H CB -0.101 29.642 29.762 -0.031 0.000 1.381 159 H HN 0.867 nan 8.280 nan 0.000 0.498 160 E N 1.064 120.847 120.200 -0.694 0.000 2.110 160 E HA -0.085 4.278 4.350 0.022 0.000 0.193 160 E C 2.417 178.739 176.600 -0.464 0.000 0.988 160 E CA 1.332 57.235 56.400 -0.828 0.000 0.804 160 E CB -0.502 29.090 29.700 -0.180 0.000 0.745 160 E HN 0.374 nan 8.360 nan 0.000 0.458 161 V N 2.131 121.870 119.914 -0.293 0.000 2.255 161 V HA -0.107 4.026 4.120 0.022 0.000 0.243 161 V C 1.617 177.571 176.094 -0.233 0.000 1.038 161 V CA 1.043 63.212 62.300 -0.219 0.000 1.008 161 V CB -0.245 31.512 31.823 -0.110 0.000 0.645 161 V HN 0.073 nan 8.190 nan 0.000 0.449 162 V N 1.413 121.187 119.914 -0.233 0.000 2.740 162 V HA 0.121 4.254 4.120 0.022 0.000 0.303 162 V C 0.763 176.760 176.094 -0.162 0.000 1.054 162 V CA -0.246 61.950 62.300 -0.175 0.000 1.106 162 V CB 0.311 32.021 31.823 -0.189 0.000 0.957 162 V HN 0.553 nan 8.190 nan 0.000 0.486 163 T N 4.611 119.093 114.554 -0.120 0.000 2.791 163 T HA 0.170 4.533 4.350 0.022 0.000 0.323 163 T C 1.198 175.895 174.700 -0.004 0.000 1.082 163 T CA -0.163 61.857 62.100 -0.133 0.000 1.084 163 T CB 0.439 69.192 68.868 -0.192 0.000 0.992 163 T HN 0.484 nan 8.240 nan 0.000 0.547 164 L N -1.252 119.994 121.223 0.037 0.000 2.515 164 L HA 0.152 4.505 4.340 0.022 0.000 0.223 164 L C 2.160 179.214 176.870 0.306 0.000 1.079 164 L CA 0.107 55.055 54.840 0.180 0.000 0.857 164 L CB -0.236 41.946 42.059 0.204 0.000 1.050 164 L HN 0.649 nan 8.230 nan 0.000 0.476 165 W N 0.389 121.701 121.300 0.021 0.000 2.350 165 W HA -0.169 4.503 4.660 0.021 0.000 0.289 165 W C 1.574 177.944 176.519 -0.249 0.000 1.215 165 W CA 0.576 57.808 57.345 -0.190 0.000 1.236 165 W CB -0.958 28.222 29.460 -0.467 0.000 1.130 165 W HN 0.195 nan 8.180 nan 0.000 0.541 166 Y N -1.067 119.510 120.300 0.461 0.000 2.636 166 Y HA 0.305 4.868 4.550 0.021 0.000 0.260 166 Y C 1.102 177.292 175.900 0.483 0.000 1.177 166 Y CA -0.693 57.685 58.100 0.463 0.000 1.209 166 Y CB -0.349 38.307 38.460 0.327 0.000 1.166 166 Y HN -0.345 nan 8.280 nan 0.000 0.531 167 R N 1.694 122.454 120.500 0.433 0.000 2.390 167 R HA 0.613 4.966 4.340 0.022 0.000 0.291 167 R C 0.053 176.314 176.300 -0.064 0.000 1.070 167 R CA -0.286 55.965 56.100 0.251 0.000 1.014 167 R CB 0.584 30.997 30.300 0.188 0.000 1.007 167 R HN 0.252 nan 8.270 nan 0.000 0.466 168 A N 5.851 128.493 122.820 -0.297 0.000 2.371 168 A HA 0.279 4.612 4.320 0.022 0.000 0.257 168 A C -1.675 175.528 177.584 -0.635 0.000 1.089 168 A CA -1.439 49.999 52.037 -0.999 0.000 0.794 168 A CB 0.287 18.980 19.000 -0.512 0.000 1.029 168 A HN 0.685 nan 8.150 nan 0.000 0.488 169 P HA -0.194 nan 4.420 nan 0.000 0.216 169 P C 0.738 178.076 177.300 0.063 0.000 1.153 169 P CA 1.652 64.601 63.100 -0.253 0.000 0.848 169 P CB -0.132 31.521 31.700 -0.078 0.000 0.787 170 D N 0.198 120.709 120.400 0.184 0.000 2.123 170 D HA -0.118 4.535 4.640 0.022 0.000 0.196 170 D C 1.896 178.264 176.300 0.113 0.000 0.992 170 D CA 1.107 55.279 54.000 0.286 0.000 0.833 170 D CB -1.268 39.717 40.800 0.309 0.000 0.954 170 D HN 0.072 nan 8.370 nan 0.000 0.455 171 V N 1.205 121.140 119.914 0.036 0.000 2.307 171 V HA -0.193 3.940 4.120 0.022 0.000 0.245 171 V C 2.913 179.060 176.094 0.089 0.000 1.045 171 V CA 1.075 63.413 62.300 0.062 0.000 1.024 171 V CB -0.645 31.221 31.823 0.073 0.000 0.651 171 V HN 0.158 nan 8.190 nan 0.000 0.449 172 L N -0.957 120.292 121.223 0.043 0.000 2.127 172 L HA -0.199 4.154 4.340 0.022 0.000 0.211 172 L C 2.232 179.133 176.870 0.052 0.000 1.089 172 L CA 1.624 56.484 54.840 0.033 0.000 0.757 172 L CB -0.367 41.663 42.059 -0.048 0.000 0.899 172 L HN 0.335 nan 8.230 nan 0.000 0.434 173 M N -0.988 118.657 119.600 0.076 0.000 2.505 173 M HA 0.152 4.645 4.480 0.022 0.000 0.230 173 M C 1.101 177.454 176.300 0.088 0.000 1.153 173 M CA 0.580 55.943 55.300 0.106 0.000 0.997 173 M CB 0.477 33.162 32.600 0.142 0.000 1.606 173 M HN 0.396 nan 8.290 nan 0.000 0.481 174 G N 0.277 109.127 108.800 0.082 0.000 2.159 174 G HA2 -0.214 3.759 3.960 0.022 0.000 0.227 174 G HA3 -0.214 3.759 3.960 0.022 0.000 0.227 174 G C 0.214 175.155 174.900 0.069 0.000 0.986 174 G CA 0.262 45.407 45.100 0.075 0.000 0.651 174 G HN 0.470 nan 8.290 nan 0.000 0.523 175 S N 0.334 116.076 115.700 0.070 0.000 2.525 175 S HA 0.400 4.882 4.470 0.022 0.000 0.285 175 S C 1.352 175.979 174.600 0.045 0.000 1.283 175 S CA 0.484 58.717 58.200 0.056 0.000 1.072 175 S CB 0.422 63.662 63.200 0.067 0.000 0.867 175 S HN 0.344 nan 8.310 nan 0.000 0.492 176 K N 3.563 123.988 120.400 0.042 0.000 2.397 176 K HA 0.121 4.454 4.320 0.022 0.000 0.202 176 K C -0.118 176.509 176.600 0.046 0.000 1.022 176 K CA -0.117 56.197 56.287 0.045 0.000 1.141 176 K CB 0.261 32.797 32.500 0.060 0.000 0.857 176 K HN 0.524 nan 8.250 nan 0.000 0.514 177 K N 2.639 123.040 120.400 0.003 0.000 2.165 177 K HA -0.011 4.322 4.320 0.022 0.000 0.270 177 K C -0.060 176.449 176.600 -0.152 0.000 1.091 177 K CA -0.103 56.133 56.287 -0.085 0.000 1.019 177 K CB -0.323 32.098 32.500 -0.132 0.000 1.101 177 K HN 0.107 nan 8.250 nan 0.000 0.397 178 Y N 0.350 120.616 120.300 -0.057 0.000 2.844 178 Y HA -0.071 4.486 4.550 0.012 0.000 0.350 178 Y C 0.106 175.970 175.900 -0.061 0.000 1.277 178 Y CA -0.244 57.808 58.100 -0.080 0.000 1.478 178 Y CB 0.396 38.813 38.460 -0.071 0.000 1.346 178 Y HN 0.344 nan 8.280 nan 0.000 0.660 179 S N -0.908 114.765 115.700 -0.044 0.000 2.714 179 S HA 0.090 4.573 4.470 0.022 0.000 0.284 179 S C 0.450 175.010 174.600 -0.067 0.000 1.019 179 S CA -0.485 57.639 58.200 -0.127 0.000 0.856 179 S CB 0.642 63.700 63.200 -0.236 0.000 1.075 179 S HN 1.039 nan 8.310 nan 0.000 0.455 180 T N -1.104 113.362 114.554 -0.147 0.000 2.929 180 T HA -0.139 4.224 4.350 0.022 0.000 0.271 180 T C 2.121 176.780 174.700 -0.069 0.000 1.085 180 T CA 2.061 63.941 62.100 -0.367 0.000 1.125 180 T CB -1.094 67.472 68.868 -0.503 0.000 0.874 180 T HN 0.901 nan 8.240 nan 0.000 0.494 181 T N 1.026 115.570 114.554 -0.016 0.000 2.737 181 T HA -0.142 4.221 4.350 0.022 0.000 0.269 181 T C 1.849 176.628 174.700 0.132 0.000 1.040 181 T CA 1.133 63.269 62.100 0.060 0.000 1.142 181 T CB -0.931 67.940 68.868 0.006 0.000 0.861 181 T HN 0.484 nan 8.240 nan 0.000 0.456 182 I N 1.325 121.951 120.570 0.094 0.000 2.208 182 I HA -0.217 3.966 4.170 0.022 0.000 0.245 182 I C 1.839 178.109 176.117 0.255 0.000 1.097 182 I CA 2.035 63.422 61.300 0.145 0.000 1.363 182 I CB -0.182 37.855 38.000 0.062 0.000 1.051 182 I HN 0.165 nan 8.210 nan 0.000 0.413 183 D N 0.495 121.051 120.400 0.260 0.000 2.162 183 D HA -0.093 4.560 4.640 0.022 0.000 0.203 183 D C 2.199 178.653 176.300 0.257 0.000 0.967 183 D CA 0.905 55.075 54.000 0.285 0.000 0.840 183 D CB -0.017 41.011 40.800 0.381 0.000 0.972 183 D HN 0.297 nan 8.370 nan 0.000 0.482 184 I N 0.625 121.356 120.570 0.268 0.000 2.226 184 I HA -0.219 3.964 4.170 0.022 0.000 0.245 184 I C 2.377 178.628 176.117 0.223 0.000 1.100 184 I CA 0.676 62.102 61.300 0.209 0.000 1.374 184 I CB -1.288 36.824 38.000 0.186 0.000 1.057 184 I HN 0.273 nan 8.210 nan 0.000 0.413 185 W N 2.169 123.549 121.300 0.133 0.000 2.335 185 W HA -0.250 4.422 4.660 0.021 0.000 0.311 185 W C 2.507 179.157 176.519 0.217 0.000 1.213 185 W CA 2.006 59.448 57.345 0.162 0.000 1.274 185 W CB -0.299 29.248 29.460 0.145 0.000 1.148 185 W HN 0.123 nan 8.180 nan 0.000 0.498 186 S N 0.705 116.643 115.700 0.397 0.000 2.368 186 S HA -0.187 4.296 4.470 0.022 0.000 0.225 186 S C 1.841 176.545 174.600 0.173 0.000 1.030 186 S CA 1.653 60.053 58.200 0.334 0.000 0.999 186 S CB -0.769 62.602 63.200 0.286 0.000 0.844 186 S HN 0.130 nan 8.310 nan 0.000 0.459 187 V N 1.748 121.727 119.914 0.107 0.000 2.407 187 V HA -0.157 3.976 4.120 0.022 0.000 0.248 187 V C 2.606 178.753 176.094 0.088 0.000 1.055 187 V CA 1.929 64.265 62.300 0.061 0.000 1.049 187 V CB -1.496 30.345 31.823 0.030 0.000 0.662 187 V HN 0.592 nan 8.190 nan 0.000 0.455 188 G N -1.250 107.569 108.800 0.033 0.000 2.418 188 G HA2 -0.254 3.719 3.960 0.022 0.000 0.217 188 G HA3 -0.254 3.719 3.960 0.022 0.000 0.217 188 G C 1.730 176.629 174.900 -0.001 0.000 1.158 188 G CA 1.275 46.376 45.100 0.001 0.000 0.771 188 G HN 0.538 nan 8.290 nan 0.000 0.545 189 C N 0.261 119.542 119.300 -0.033 0.000 2.425 189 C HA 0.079 4.552 4.460 0.022 0.000 0.277 189 C C 2.821 177.936 174.990 0.208 0.000 1.280 189 C CA 0.369 59.432 59.018 0.076 0.000 1.744 189 C CB -0.913 26.984 27.740 0.261 0.000 1.989 189 C HN 0.464 nan 8.230 nan 0.000 0.491 190 I N -0.320 120.403 120.570 0.256 0.000 2.353 190 I HA -0.172 4.011 4.170 0.022 0.000 0.248 190 I C 2.374 178.635 176.117 0.240 0.000 1.119 190 I CA 1.419 62.857 61.300 0.230 0.000 1.417 190 I CB -0.496 37.568 38.000 0.107 0.000 1.078 190 I HN 0.360 nan 8.210 nan 0.000 0.421 191 F N 1.734 121.700 119.950 0.027 0.000 2.069 191 F HA -0.355 4.185 4.527 0.021 0.000 0.298 191 F C 2.638 178.428 175.800 -0.017 0.000 1.113 191 F CA 1.297 59.295 58.000 -0.004 0.000 1.214 191 F CB 0.007 38.969 39.000 -0.064 0.000 0.978 191 F HN 0.073 nan 8.300 nan 0.000 0.474 192 A N -0.084 122.729 122.820 -0.012 0.000 1.908 192 A HA -0.315 4.018 4.320 0.022 0.000 0.218 192 A C 2.012 179.566 177.584 -0.050 0.000 1.181 192 A CA 2.065 54.021 52.037 -0.136 0.000 0.627 192 A CB -1.023 17.902 19.000 -0.126 0.000 0.818 192 A HN 0.631 nan 8.150 nan 0.000 0.445 193 E N -0.871 119.349 120.200 0.034 0.000 2.150 193 E HA -0.117 4.246 4.350 0.022 0.000 0.193 193 E C 1.998 178.649 176.600 0.085 0.000 0.985 193 E CA 0.954 57.391 56.400 0.061 0.000 0.814 193 E CB -0.166 29.623 29.700 0.149 0.000 0.752 193 E HN 0.670 nan 8.360 nan 0.000 0.466 194 M N 0.274 119.951 119.600 0.130 0.000 2.200 194 M HA -0.116 4.377 4.480 0.022 0.000 0.265 194 M C 2.445 178.799 176.300 0.089 0.000 1.066 194 M CA 1.152 56.541 55.300 0.148 0.000 1.127 194 M CB 0.004 32.744 32.600 0.234 0.000 1.379 194 M HN 0.214 nan 8.290 nan 0.000 0.420 195 V N -1.897 118.039 119.914 0.037 0.000 2.488 195 V HA -0.051 4.082 4.120 0.022 0.000 0.246 195 V C 1.530 177.606 176.094 -0.031 0.000 1.046 195 V CA 1.626 63.913 62.300 -0.022 0.000 1.053 195 V CB -0.638 31.105 31.823 -0.133 0.000 0.679 195 V HN 0.364 nan 8.190 nan 0.000 0.458 196 N N 0.704 119.384 118.700 -0.034 0.000 2.409 196 N HA 0.227 4.980 4.740 0.022 0.000 0.174 196 N C 1.668 177.170 175.510 -0.013 0.000 1.037 196 N CA 1.380 54.410 53.050 -0.033 0.000 0.898 196 N CB 0.787 39.245 38.487 -0.047 0.000 1.010 196 N HN 0.794 nan 8.380 nan 0.000 0.445 197 G N -0.366 108.439 108.800 0.008 0.000 2.175 197 G HA2 -0.227 3.745 3.960 0.022 0.000 0.244 197 G HA3 -0.227 3.745 3.960 0.022 0.000 0.244 197 G C 0.231 175.145 174.900 0.024 0.000 0.982 197 G CA 0.723 45.838 45.100 0.025 0.000 0.641 197 G HN 0.562 nan 8.290 nan 0.000 0.527 198 T N 1.397 115.949 114.554 -0.003 0.000 2.916 198 T HA 0.657 5.020 4.350 0.022 0.000 0.305 198 T C -2.895 171.761 174.700 -0.073 0.000 1.119 198 T CA -0.996 61.086 62.100 -0.030 0.000 1.008 198 T CB 2.533 71.364 68.868 -0.063 0.000 1.129 198 T HN 0.029 nan 8.240 nan 0.000 0.480 199 P HA 0.105 nan 4.420 nan 0.000 0.265 199 P C 0.663 177.750 177.300 -0.356 0.000 1.193 199 P CA -0.338 62.638 63.100 -0.207 0.000 0.765 199 P CB 0.621 32.096 31.700 -0.376 0.000 0.823 200 L N 3.145 124.104 121.223 -0.441 0.000 2.109 200 L HA 0.106 4.458 4.340 0.022 0.000 0.207 200 L C 0.767 177.122 176.870 -0.859 0.000 1.086 200 L CA 1.650 56.049 54.840 -0.735 0.000 0.760 200 L CB -0.543 40.882 42.059 -1.057 0.000 0.910 200 L HN 0.276 nan 8.230 nan 0.000 0.437 201 F N 0.728 120.500 119.950 -0.297 0.000 2.584 201 F HA 0.359 4.899 4.527 0.022 0.000 0.328 201 F C -2.041 173.444 175.800 -0.526 0.000 1.407 201 F CA -1.573 56.247 58.000 -0.301 0.000 1.145 201 F CB 0.557 39.485 39.000 -0.121 0.000 1.440 201 F HN -0.028 nan 8.300 nan 0.000 0.580 202 P HA 0.122 nan 4.420 nan 0.000 0.225 202 P C 0.584 177.591 177.300 -0.488 0.000 1.813 202 P CA 0.294 62.608 63.100 -1.309 0.000 1.013 202 P CB 0.266 31.202 31.700 -1.273 0.000 1.961 203 G N 0.597 109.318 108.800 -0.131 0.000 2.527 203 G HA2 0.282 4.255 3.960 0.022 0.000 0.248 203 G HA3 0.282 4.255 3.960 0.022 0.000 0.248 203 G C 0.928 175.971 174.900 0.239 0.000 1.231 203 G CA -0.445 44.694 45.100 0.066 0.000 0.838 203 G HN 0.254 nan 8.290 nan 0.000 0.570 204 V N -1.160 118.843 119.914 0.148 0.000 3.528 204 V HA 0.488 4.621 4.120 0.022 0.000 0.294 204 V C 0.652 176.814 176.094 0.114 0.000 1.404 204 V CA 0.939 63.334 62.300 0.158 0.000 1.065 204 V CB -0.551 31.340 31.823 0.114 0.000 0.904 204 V HN 1.071 nan 8.190 nan 0.000 0.435 205 S N -1.754 113.999 115.700 0.089 0.000 2.625 205 S HA 0.471 4.954 4.470 0.022 0.000 0.271 205 S C 0.323 174.949 174.600 0.045 0.000 1.161 205 S CA -0.113 58.127 58.200 0.067 0.000 0.820 205 S CB 1.602 64.817 63.200 0.025 0.000 1.137 205 S HN 0.199 nan 8.310 nan 0.000 0.470 206 E N 0.643 120.857 120.200 0.025 0.000 2.097 206 E HA -0.173 4.190 4.350 0.022 0.000 0.196 206 E C 2.227 178.800 176.600 -0.046 0.000 1.000 206 E CA 1.557 57.957 56.400 0.001 0.000 0.804 206 E CB -0.400 29.288 29.700 -0.021 0.000 0.740 206 E HN 0.718 nan 8.360 nan 0.000 0.454 207 A N 1.367 124.163 122.820 -0.041 0.000 1.898 207 A HA -0.229 4.103 4.320 0.022 0.000 0.216 207 A C 1.915 179.446 177.584 -0.089 0.000 1.181 207 A CA 1.869 53.876 52.037 -0.050 0.000 0.620 207 A CB -0.427 18.564 19.000 -0.016 0.000 0.819 207 A HN 0.213 nan 8.150 nan 0.000 0.442 208 D N -1.432 118.932 120.400 -0.059 0.000 2.224 208 D HA -0.142 4.511 4.640 0.022 0.000 0.205 208 D C 2.016 178.249 176.300 -0.112 0.000 0.965 208 D CA 1.311 55.269 54.000 -0.070 0.000 0.852 208 D CB -0.075 40.709 40.800 -0.025 0.000 0.947 208 D HN 0.379 nan 8.370 nan 0.000 0.494 209 Q N 0.021 119.764 119.800 -0.095 0.000 2.046 209 Q HA -0.030 4.323 4.340 0.022 0.000 0.200 209 Q C 2.153 177.981 176.000 -0.287 0.000 0.975 209 Q CA 1.231 56.967 55.803 -0.111 0.000 0.836 209 Q CB -0.443 28.279 28.738 -0.026 0.000 0.896 209 Q HN 0.390 nan 8.270 nan 0.000 0.428 210 L N -0.798 120.191 121.223 -0.391 0.000 2.017 210 L HA -0.188 4.165 4.340 0.022 0.000 0.208 210 L C 2.226 178.476 176.870 -1.034 0.000 1.073 210 L CA 1.005 55.379 54.840 -0.777 0.000 0.745 210 L CB -0.350 41.242 42.059 -0.778 0.000 0.894 210 L HN 0.349 nan 8.230 nan 0.000 0.432 211 M N -0.776 118.447 119.600 -0.628 0.000 2.149 211 M HA -0.174 4.319 4.480 0.022 0.000 0.261 211 M C 2.317 178.408 176.300 -0.347 0.000 1.064 211 M CA 1.588 56.644 55.300 -0.406 0.000 1.102 211 M CB -1.026 31.474 32.600 -0.166 0.000 1.369 211 M HN 0.060 nan 8.290 nan 0.000 0.408 212 R N -0.143 120.181 120.500 -0.292 0.000 2.081 212 R HA -0.015 4.338 4.340 0.022 0.000 0.235 212 R C 2.237 178.417 176.300 -0.201 0.000 1.131 212 R CA 1.280 57.268 56.100 -0.187 0.000 0.960 212 R CB -1.147 29.108 30.300 -0.075 0.000 0.856 212 R HN 0.434 nan 8.270 nan 0.000 0.436 213 I N -0.253 120.039 120.570 -0.463 0.000 2.179 213 I HA -0.259 3.924 4.170 0.022 0.000 0.242 213 I C 2.144 178.180 176.117 -0.135 0.000 1.088 213 I CA 1.415 62.331 61.300 -0.640 0.000 1.357 213 I CB -0.355 37.251 38.000 -0.656 0.000 1.051 213 I HN 0.053 nan 8.210 nan 0.000 0.409 214 F N 0.319 120.116 119.950 -0.255 0.000 2.234 214 F HA -0.170 4.369 4.527 0.021 0.000 0.299 214 F C 2.754 178.411 175.800 -0.237 0.000 1.087 214 F CA 0.339 58.244 58.000 -0.158 0.000 1.340 214 F CB -0.284 38.664 39.000 -0.088 0.000 1.031 214 F HN -0.012 nan 8.300 nan 0.000 0.500 215 R N 0.883 121.204 120.500 -0.298 0.000 2.152 215 R HA -0.131 4.222 4.340 0.022 0.000 0.232 215 R C 1.798 177.903 176.300 -0.324 0.000 1.117 215 R CA 1.234 56.949 56.100 -0.640 0.000 0.981 215 R CB -0.104 29.827 30.300 -0.616 0.000 0.870 215 R HN 0.322 nan 8.270 nan 0.000 0.451 216 I N -0.938 119.499 120.570 -0.222 0.000 2.947 216 I HA -0.086 4.096 4.170 0.022 0.000 0.263 216 I C 1.441 177.374 176.117 -0.306 0.000 1.130 216 I CA 0.439 61.539 61.300 -0.333 0.000 1.448 216 I CB 0.265 38.017 38.000 -0.414 0.000 1.222 216 I HN 0.079 nan 8.210 nan 0.000 0.453 217 L N 0.292 121.434 121.223 -0.136 0.000 2.585 217 L HA 0.397 4.750 4.340 0.022 0.000 0.226 217 L C 0.637 177.502 176.870 -0.008 0.000 1.113 217 L CA 0.028 54.819 54.840 -0.083 0.000 0.876 217 L CB -0.140 41.974 42.059 0.091 0.000 1.072 217 L HN 0.361 nan 8.230 nan 0.000 0.468 218 G N 0.047 108.862 108.800 0.026 0.000 2.650 218 G HA2 -0.166 3.807 3.960 0.022 0.000 0.686 218 G HA3 -0.166 3.807 3.960 0.022 0.000 0.686 218 G C -0.391 174.487 174.900 -0.037 0.000 1.205 218 G CA -0.949 44.177 45.100 0.043 0.000 0.781 218 G HN -0.119 nan 8.290 nan 0.000 0.648 219 T N 4.310 118.808 114.554 -0.093 0.000 2.834 219 T HA 0.498 4.861 4.350 0.022 0.000 0.298 219 T C -1.689 172.807 174.700 -0.340 0.000 0.966 219 T CA -0.135 61.683 62.100 -0.469 0.000 1.141 219 T CB 1.070 69.811 68.868 -0.212 0.000 0.905 219 T HN 0.555 nan 8.240 nan 0.000 0.535 220 P HA 0.185 nan 4.420 nan 0.000 0.268 220 P C -0.512 176.776 177.300 -0.019 0.000 1.205 220 P CA -0.371 62.679 63.100 -0.083 0.000 0.771 220 P CB 0.437 32.134 31.700 -0.004 0.000 0.858 221 N N -1.197 117.525 118.700 0.036 0.000 2.831 221 N HA 0.309 5.062 4.740 0.022 0.000 0.276 221 N C 0.332 175.849 175.510 0.011 0.000 1.416 221 N CA -0.889 52.173 53.050 0.020 0.000 0.799 221 N CB 0.108 38.611 38.487 0.027 0.000 1.554 221 N HN -0.036 nan 8.380 nan 0.000 0.541 222 S N -0.991 114.696 115.700 -0.023 0.000 2.453 222 S HA -0.072 4.411 4.470 0.022 0.000 0.231 222 S C 1.373 175.991 174.600 0.031 0.000 1.005 222 S CA 0.674 58.858 58.200 -0.026 0.000 0.949 222 S CB -0.347 62.821 63.200 -0.054 0.000 0.774 222 S HN 0.629 nan 8.310 nan 0.000 0.510 223 K N 2.289 122.712 120.400 0.039 0.000 1.991 223 K HA -0.120 4.213 4.320 0.022 0.000 0.207 223 K C 1.706 178.350 176.600 0.073 0.000 1.045 223 K CA 1.758 58.073 56.287 0.048 0.000 0.937 223 K CB -0.176 32.347 32.500 0.038 0.000 0.720 223 K HN 0.409 nan 8.250 nan 0.000 0.438 224 N N -1.161 117.595 118.700 0.094 0.000 2.463 224 N HA -0.120 4.633 4.740 0.022 0.000 0.181 224 N C -0.213 175.409 175.510 0.187 0.000 1.078 224 N CA 0.313 53.432 53.050 0.115 0.000 0.902 224 N CB 0.153 38.702 38.487 0.103 0.000 0.970 224 N HN 0.267 nan 8.380 nan 0.000 0.451 225 W N 1.687 122.976 121.300 -0.018 0.000 2.330 225 W HA 0.502 5.173 4.660 0.018 0.000 0.286 225 W C -3.187 173.301 176.519 -0.053 0.000 1.019 225 W CA -2.973 54.356 57.345 -0.027 0.000 1.485 225 W CB 0.696 30.135 29.460 -0.034 0.000 1.457 225 W HN -0.144 nan 8.180 nan 0.000 0.359 226 P HA -0.006 nan 4.420 nan 0.000 0.264 226 P C 0.357 177.735 177.300 0.129 0.000 1.193 226 P CA 1.281 64.467 63.100 0.143 0.000 0.763 226 P CB 0.560 32.321 31.700 0.102 0.000 0.810 227 N N 0.045 118.734 118.700 -0.019 0.000 2.828 227 N HA -0.166 4.587 4.740 0.022 0.000 0.248 227 N C 0.977 176.345 175.510 -0.237 0.000 1.044 227 N CA 0.702 53.701 53.050 -0.086 0.000 0.851 227 N CB -1.653 36.829 38.487 -0.008 0.000 1.136 227 N HN 0.278 nan 8.380 nan 0.000 0.572 228 V N 1.601 121.235 119.914 -0.467 0.000 2.568 228 V HA -0.223 3.910 4.120 0.022 0.000 0.253 228 V C 2.429 177.991 176.094 -0.887 0.000 1.072 228 V CA 2.877 64.605 62.300 -0.954 0.000 1.084 228 V CB -0.614 30.391 31.823 -1.363 0.000 0.676 228 V HN 0.678 nan 8.190 nan 0.000 0.469 229 T N -2.721 111.343 114.554 -0.817 0.000 3.051 229 T HA -0.119 4.243 4.350 0.022 0.000 0.269 229 T C 1.397 175.916 174.700 -0.303 0.000 1.127 229 T CA 1.424 63.058 62.100 -0.776 0.000 1.107 229 T CB -0.398 68.203 68.868 -0.446 0.000 0.898 229 T HN 0.704 nan 8.240 nan 0.000 0.517 230 E N 0.529 120.586 120.200 -0.239 0.000 2.478 230 E HA 0.219 4.582 4.350 0.022 0.000 0.194 230 E C 0.170 176.730 176.600 -0.068 0.000 1.045 230 E CA -0.199 56.135 56.400 -0.110 0.000 0.868 230 E CB 0.008 29.657 29.700 -0.084 0.000 0.885 230 E HN 0.546 nan 8.360 nan 0.000 0.505 231 L N 2.078 123.246 121.223 -0.092 0.000 2.453 231 L HA 0.035 4.388 4.340 0.022 0.000 0.272 231 L C -1.441 175.450 176.870 0.034 0.000 1.182 231 L CA -1.348 53.479 54.840 -0.022 0.000 0.858 231 L CB 0.279 42.315 42.059 -0.040 0.000 1.120 231 L HN -0.184 nan 8.230 nan 0.000 0.474 232 P HA -0.202 nan 4.420 nan 0.000 0.218 232 P C 0.401 177.723 177.300 0.037 0.000 1.152 232 P CA 1.639 64.758 63.100 0.032 0.000 0.857 232 P CB 0.164 31.884 31.700 0.034 0.000 0.787 233 K N -2.929 117.508 120.400 0.062 0.000 2.537 233 K HA 0.107 4.440 4.320 0.022 0.000 0.206 233 K C -0.085 176.566 176.600 0.085 0.000 1.041 233 K CA -0.573 55.746 56.287 0.054 0.000 1.090 233 K CB 0.080 32.619 32.500 0.065 0.000 0.833 233 K HN 0.114 nan 8.250 nan 0.000 0.493 234 Y N 2.283 122.566 120.300 -0.028 0.000 2.526 234 Y HA -0.002 4.562 4.550 0.024 0.000 0.330 234 Y C -0.207 175.510 175.900 -0.306 0.000 1.156 234 Y CA -0.125 57.936 58.100 -0.066 0.000 1.419 234 Y CB 0.477 38.872 38.460 -0.107 0.000 1.250 234 Y HN 0.005 nan 8.280 nan 0.000 0.540 235 D N 8.357 127.791 120.400 -1.610 0.000 2.440 235 D HA 0.289 4.942 4.640 0.022 0.000 0.239 235 D C -2.089 173.295 176.300 -1.526 0.000 1.084 235 D CA -2.467 50.672 54.000 -1.434 0.000 0.843 235 D CB 2.075 41.954 40.800 -1.536 0.000 1.097 235 D HN 0.321 nan 8.370 nan 0.000 0.531 236 P HA -0.119 nan 4.420 nan 0.000 0.217 236 P C 0.362 177.457 177.300 -0.342 0.000 1.148 236 P CA 1.036 63.881 63.100 -0.424 0.000 0.834 236 P CB 0.310 31.896 31.700 -0.190 0.000 0.783 237 N N -1.810 116.658 118.700 -0.386 0.000 2.273 237 N HA 0.094 4.847 4.740 0.022 0.000 0.231 237 N C -0.098 175.335 175.510 -0.129 0.000 1.134 237 N CA -0.169 52.755 53.050 -0.210 0.000 0.856 237 N CB -0.164 38.226 38.487 -0.162 0.000 1.068 237 N HN 0.068 nan 8.380 nan 0.000 0.510 238 F N 1.790 121.653 119.950 -0.145 0.000 2.629 238 F HA -0.051 4.488 4.527 0.020 0.000 0.369 238 F C 1.637 177.402 175.800 -0.059 0.000 1.125 238 F CA -0.144 57.825 58.000 -0.051 0.000 1.330 238 F CB -0.067 38.938 39.000 0.008 0.000 1.071 238 F HN -0.189 nan 8.300 nan 0.000 0.595 239 T N 3.432 118.095 114.554 0.182 0.000 2.902 239 T HA 0.210 4.573 4.350 0.022 0.000 0.301 239 T C -0.009 174.552 174.700 -0.232 0.000 1.012 239 T CA -0.424 61.613 62.100 -0.105 0.000 1.151 239 T CB 0.352 69.097 68.868 -0.205 0.000 0.946 239 T HN 0.272 nan 8.240 nan 0.000 0.542 240 V N 4.906 124.634 119.914 -0.310 0.000 2.406 240 V HA 0.319 4.452 4.120 0.022 0.000 0.272 240 V C -0.652 175.219 176.094 -0.371 0.000 1.043 240 V CA -0.473 61.693 62.300 -0.224 0.000 0.915 240 V CB -0.183 31.572 31.823 -0.114 0.000 0.988 240 V HN 0.763 nan 8.190 nan 0.000 0.466 241 Y N 2.534 122.834 120.300 -0.000 0.000 2.446 241 Y HA 0.494 5.057 4.550 0.021 0.000 0.345 241 Y C 0.555 176.442 175.900 -0.021 0.000 0.984 241 Y CA -1.050 57.049 58.100 -0.002 0.000 1.058 241 Y CB 1.619 40.089 38.460 0.016 0.000 1.220 241 Y HN 0.509 nan 8.280 nan 0.000 0.455 242 E N 3.294 123.577 120.200 0.139 0.000 2.349 242 E HA 0.260 4.623 4.350 0.022 0.000 0.265 242 E C -2.557 174.067 176.600 0.040 0.000 1.064 242 E CA -2.142 54.296 56.400 0.064 0.000 0.886 242 E CB 0.377 30.102 29.700 0.042 0.000 1.036 242 E HN 0.311 nan 8.360 nan 0.000 0.413 243 P HA 0.114 nan 4.420 nan 0.000 0.271 243 P C -0.288 176.966 177.300 -0.077 0.000 1.216 243 P CA 0.083 63.150 63.100 -0.055 0.000 0.771 243 P CB 0.453 32.123 31.700 -0.050 0.000 0.864 244 L N 5.176 126.326 121.223 -0.122 0.000 2.375 244 L HA 0.372 4.725 4.340 0.022 0.000 0.271 244 L C -1.945 174.870 176.870 -0.091 0.000 1.107 244 L CA -2.210 52.602 54.840 -0.048 0.000 0.806 244 L CB 0.492 42.564 42.059 0.021 0.000 1.146 244 L HN 0.190 nan 8.230 nan 0.000 0.447 245 P HA -0.026 nan 4.420 nan 0.000 0.268 245 P C -0.179 177.008 177.300 -0.187 0.000 1.204 245 P CA 0.011 63.054 63.100 -0.094 0.000 0.768 245 P CB 0.362 32.047 31.700 -0.025 0.000 0.842 246 W N 1.681 122.876 121.300 -0.176 0.000 2.342 246 W HA -0.175 4.497 4.660 0.021 0.000 0.297 246 W C 1.785 177.883 176.519 -0.703 0.000 1.213 246 W CA 1.072 58.056 57.345 -0.601 0.000 1.251 246 W CB -0.873 28.372 29.460 -0.359 0.000 1.136 246 W HN 0.461 nan 8.180 nan 0.000 0.526 247 E N -0.062 120.043 120.200 -0.159 0.000 2.265 247 E HA -0.177 4.186 4.350 0.022 0.000 0.196 247 E C 2.124 178.625 176.600 -0.166 0.000 0.996 247 E CA 1.623 57.931 56.400 -0.153 0.000 0.832 247 E CB -0.729 28.930 29.700 -0.068 0.000 0.756 247 E HN 0.236 nan 8.360 nan 0.000 0.491 248 S N -0.066 115.542 115.700 -0.155 0.000 2.496 248 S HA -0.041 4.442 4.470 0.022 0.000 0.224 248 S C 1.291 175.913 174.600 0.037 0.000 0.996 248 S CA 0.293 58.472 58.200 -0.034 0.000 0.927 248 S CB -0.349 62.876 63.200 0.042 0.000 0.774 248 S HN 0.467 nan 8.310 nan 0.000 0.524 249 F N -0.480 119.436 119.950 -0.056 0.000 2.798 249 F HA 0.619 5.159 4.527 0.021 0.000 0.328 249 F C -0.469 175.287 175.800 -0.074 0.000 1.098 249 F CA -1.130 56.825 58.000 -0.076 0.000 1.172 249 F CB 0.151 39.088 39.000 -0.105 0.000 1.072 249 F HN -0.056 nan 8.300 nan 0.000 0.555 250 L N 3.293 124.322 121.223 -0.324 0.000 2.349 250 L HA 0.435 4.788 4.340 0.022 0.000 0.278 250 L C -0.482 176.286 176.870 -0.170 0.000 0.996 250 L CA -0.935 53.763 54.840 -0.237 0.000 0.825 250 L CB 2.070 43.925 42.059 -0.341 0.000 1.243 250 L HN 0.127 nan 8.230 nan 0.000 0.412 251 K N 2.196 122.529 120.400 -0.112 0.000 2.172 251 K HA 0.641 4.974 4.320 0.022 0.000 0.276 251 K C 0.579 177.128 176.600 -0.085 0.000 1.013 251 K CA -0.067 56.170 56.287 -0.084 0.000 0.913 251 K CB 1.599 34.066 32.500 -0.055 0.000 1.055 251 K HN 0.669 nan 8.250 nan 0.000 0.461 252 G N 2.599 111.355 108.800 -0.073 0.000 2.372 252 G HA2 -0.230 3.743 3.960 0.022 0.000 0.297 252 G HA3 -0.230 3.743 3.960 0.022 0.000 0.297 252 G C -0.899 173.960 174.900 -0.069 0.000 1.005 252 G CA 0.321 45.386 45.100 -0.058 0.000 1.173 252 G HN 0.528 nan 8.290 nan 0.000 0.511 253 L N 0.932 122.095 121.223 -0.100 0.000 2.381 253 L HA 0.650 5.002 4.340 0.022 0.000 0.274 253 L C 0.208 177.025 176.870 -0.089 0.000 0.988 253 L CA -1.041 53.730 54.840 -0.115 0.000 0.824 253 L CB 1.595 43.510 42.059 -0.239 0.000 1.263 253 L HN 0.394 nan 8.230 nan 0.000 0.410 254 D N 1.987 122.369 120.400 -0.032 0.000 2.371 254 D HA 0.061 4.714 4.640 0.022 0.000 0.242 254 D C 0.743 177.017 176.300 -0.044 0.000 1.218 254 D CA -0.151 53.838 54.000 -0.017 0.000 0.945 254 D CB 0.626 41.443 40.800 0.027 0.000 1.137 254 D HN 0.585 nan 8.370 nan 0.000 0.464 255 E N -0.222 119.961 120.200 -0.028 0.000 2.114 255 E HA -0.206 4.157 4.350 0.022 0.000 0.199 255 E C 1.966 178.543 176.600 -0.038 0.000 1.008 255 E CA 1.915 58.292 56.400 -0.038 0.000 0.810 255 E CB -0.164 29.527 29.700 -0.015 0.000 0.739 255 E HN 0.398 nan 8.360 nan 0.000 0.456 256 S N -0.568 115.149 115.700 0.028 0.000 2.383 256 S HA -0.071 4.411 4.470 0.022 0.000 0.227 256 S C 1.973 176.535 174.600 -0.063 0.000 1.026 256 S CA 0.933 59.199 58.200 0.110 0.000 0.981 256 S CB -0.394 62.939 63.200 0.221 0.000 0.818 256 S HN 0.500 nan 8.310 nan 0.000 0.472 257 G N 1.251 109.941 108.800 -0.184 0.000 2.422 257 G HA2 -0.085 3.888 3.960 0.022 0.000 0.218 257 G HA3 -0.085 3.888 3.960 0.022 0.000 0.218 257 G C 1.311 175.897 174.900 -0.523 0.000 1.140 257 G CA 0.389 45.126 45.100 -0.606 0.000 0.775 257 G HN 0.471 nan 8.290 nan 0.000 0.545 258 I N 0.522 120.853 120.570 -0.399 0.000 2.286 258 I HA -0.085 4.098 4.170 0.022 0.000 0.245 258 I C 2.390 178.174 176.117 -0.554 0.000 1.104 258 I CA 1.367 62.375 61.300 -0.487 0.000 1.397 258 I CB -0.138 37.656 38.000 -0.343 0.000 1.072 258 I HN 0.153 nan 8.210 nan 0.000 0.417 259 D N 1.041 121.233 120.400 -0.347 0.000 2.097 259 D HA -0.230 4.423 4.640 0.022 0.000 0.195 259 D C 2.070 178.178 176.300 -0.320 0.000 0.989 259 D CA 1.134 54.986 54.000 -0.247 0.000 0.827 259 D CB 0.071 40.873 40.800 0.003 0.000 0.966 259 D HN 0.130 nan 8.370 nan 0.000 0.456 260 L N 0.050 120.963 121.223 -0.516 0.000 2.017 260 L HA -0.025 4.328 4.340 0.022 0.000 0.208 260 L C 2.059 178.715 176.870 -0.356 0.000 1.073 260 L CA 1.423 55.872 54.840 -0.651 0.000 0.745 260 L CB -0.940 40.577 42.059 -0.905 0.000 0.894 260 L HN 0.231 nan 8.230 nan 0.000 0.432 261 L N -0.397 120.603 121.223 -0.371 0.000 2.046 261 L HA -0.160 4.193 4.340 0.022 0.000 0.208 261 L C 2.726 179.281 176.870 -0.525 0.000 1.077 261 L CA 2.118 56.741 54.840 -0.361 0.000 0.747 261 L CB -0.945 40.752 42.059 -0.603 0.000 0.896 261 L HN 0.606 nan 8.230 nan 0.000 0.432 262 S N -1.434 113.765 115.700 -0.835 0.000 2.419 262 S HA -0.193 4.290 4.470 0.022 0.000 0.233 262 S C 1.919 176.371 174.600 -0.247 0.000 1.016 262 S CA 1.113 58.797 58.200 -0.861 0.000 0.974 262 S CB -0.542 62.050 63.200 -1.013 0.000 0.786 262 S HN 0.568 nan 8.310 nan 0.000 0.492 263 K N 0.240 120.522 120.400 -0.197 0.000 2.365 263 K HA 0.270 4.602 4.320 0.022 0.000 0.197 263 K C 1.971 178.560 176.600 -0.017 0.000 1.042 263 K CA 0.780 57.031 56.287 -0.061 0.000 0.987 263 K CB -0.158 32.321 32.500 -0.035 0.000 0.779 263 K HN 0.452 nan 8.250 nan 0.000 0.484 264 M N 0.239 119.811 119.600 -0.047 0.000 2.287 264 M HA 0.005 4.498 4.480 0.022 0.000 0.266 264 M C 0.962 177.267 176.300 0.009 0.000 1.079 264 M CA 1.105 56.404 55.300 -0.001 0.000 1.146 264 M CB 0.215 32.806 32.600 -0.015 0.000 1.374 264 M HN -0.017 nan 8.290 nan 0.000 0.435 265 L N 1.164 122.363 121.223 -0.040 0.000 3.035 265 L HA 0.192 4.545 4.340 0.022 0.000 0.232 265 L C -0.129 176.905 176.870 0.274 0.000 1.341 265 L CA -0.416 54.390 54.840 -0.056 0.000 1.177 265 L CB -0.480 41.509 42.059 -0.118 0.000 1.555 265 L HN 0.007 nan 8.230 nan 0.000 0.473 266 K N 1.109 121.653 120.400 0.241 0.000 2.368 266 K HA 0.182 4.515 4.320 0.022 0.000 0.282 266 K C 1.092 177.831 176.600 0.232 0.000 1.035 266 K CA -0.138 56.271 56.287 0.203 0.000 0.973 266 K CB 1.835 34.383 32.500 0.080 0.000 0.957 266 K HN 0.275 nan 8.250 nan 0.000 0.474 267 L N 0.372 121.665 121.223 0.116 0.000 2.027 267 L HA -0.097 4.256 4.340 0.022 0.000 0.206 267 L C 1.041 177.385 176.870 -0.876 0.000 1.074 267 L CA 0.675 55.447 54.840 -0.114 0.000 0.745 267 L CB -0.375 41.721 42.059 0.062 0.000 0.898 267 L HN 0.570 nan 8.230 nan 0.000 0.433 268 D N 1.620 121.372 120.400 -1.081 0.000 2.363 268 D HA 0.021 4.674 4.640 0.022 0.000 0.263 268 D C -1.586 174.329 176.300 -0.641 0.000 1.258 268 D CA -1.907 51.209 54.000 -1.472 0.000 0.907 268 D CB 1.345 41.587 40.800 -0.930 0.000 1.107 268 D HN -0.056 nan 8.370 nan 0.000 0.495 269 P HA -0.113 nan 4.420 nan 0.000 0.218 269 P C 0.817 178.041 177.300 -0.127 0.000 1.149 269 P CA 0.712 63.697 63.100 -0.192 0.000 0.817 269 P CB 0.243 31.870 31.700 -0.121 0.000 0.785 270 N N -0.196 118.418 118.700 -0.143 0.000 2.364 270 N HA -0.135 4.618 4.740 0.022 0.000 0.183 270 N C 1.588 177.062 175.510 -0.061 0.000 1.022 270 N CA 0.969 53.972 53.050 -0.079 0.000 0.883 270 N CB -0.352 38.101 38.487 -0.056 0.000 0.965 270 N HN 0.426 nan 8.380 nan 0.000 0.438 271 Q N -0.168 119.581 119.800 -0.086 0.000 2.384 271 Q HA 0.160 4.513 4.340 0.022 0.000 0.207 271 Q C 0.128 176.124 176.000 -0.007 0.000 0.904 271 Q CA -0.117 55.661 55.803 -0.042 0.000 0.933 271 Q CB 0.620 29.325 28.738 -0.055 0.000 1.077 271 Q HN 0.219 nan 8.270 nan 0.000 0.522 272 R N 1.071 121.570 120.500 -0.001 0.000 2.590 272 R HA 0.167 4.520 4.340 0.022 0.000 0.274 272 R C 0.145 176.472 176.300 0.046 0.000 1.061 272 R CA -0.121 56.004 56.100 0.043 0.000 1.081 272 R CB 0.657 31.004 30.300 0.078 0.000 0.984 272 R HN 0.157 nan 8.270 nan 0.000 0.448 273 I N 1.707 122.309 120.570 0.053 0.000 2.892 273 I HA -0.061 4.121 4.170 0.022 0.000 0.287 273 I C 0.699 176.862 176.117 0.076 0.000 1.205 273 I CA 0.447 61.783 61.300 0.061 0.000 1.409 273 I CB 0.842 38.877 38.000 0.059 0.000 1.367 273 I HN 0.714 nan 8.210 nan 0.000 0.597 274 T N 3.555 118.157 114.554 0.080 0.000 2.918 274 T HA 0.474 4.837 4.350 0.022 0.000 0.283 274 T C 0.998 175.758 174.700 0.099 0.000 1.001 274 T CA -0.212 61.947 62.100 0.098 0.000 1.041 274 T CB 1.684 70.605 68.868 0.088 0.000 1.028 274 T HN 0.717 nan 8.240 nan 0.000 0.511 275 A N 1.489 124.378 122.820 0.115 0.000 1.917 275 A HA -0.093 4.240 4.320 0.022 0.000 0.219 275 A C 2.303 179.917 177.584 0.050 0.000 1.182 275 A CA 1.830 53.905 52.037 0.063 0.000 0.633 275 A CB -0.943 18.068 19.000 0.019 0.000 0.819 275 A HN 0.780 nan 8.150 nan 0.000 0.448 276 K N -0.218 120.219 120.400 0.062 0.000 2.026 276 K HA -0.119 4.214 4.320 0.022 0.000 0.208 276 K C 2.228 178.867 176.600 0.065 0.000 1.048 276 K CA 1.892 58.210 56.287 0.052 0.000 0.929 276 K CB -0.407 32.125 32.500 0.054 0.000 0.713 276 K HN 0.681 nan 8.250 nan 0.000 0.439 277 Q N -0.951 118.896 119.800 0.079 0.000 2.167 277 Q HA -0.034 4.319 4.340 0.022 0.000 0.202 277 Q C 1.969 178.054 176.000 0.141 0.000 0.970 277 Q CA 1.337 57.197 55.803 0.095 0.000 0.855 277 Q CB -0.111 28.680 28.738 0.088 0.000 0.911 277 Q HN 0.356 nan 8.270 nan 0.000 0.438 278 A N 0.709 123.612 122.820 0.138 0.000 1.930 278 A HA -0.132 4.201 4.320 0.022 0.000 0.217 278 A C 1.996 179.761 177.584 0.303 0.000 1.175 278 A CA 0.949 53.105 52.037 0.198 0.000 0.627 278 A CB -0.563 18.516 19.000 0.131 0.000 0.815 278 A HN 0.297 nan 8.150 nan 0.000 0.443 279 L N -0.538 120.768 121.223 0.140 0.000 2.191 279 L HA -0.159 4.194 4.340 0.022 0.000 0.212 279 L C 2.028 178.988 176.870 0.151 0.000 1.103 279 L CA 1.214 56.066 54.840 0.019 0.000 0.769 279 L CB -0.400 41.614 42.059 -0.075 0.000 0.908 279 L HN 0.465 nan 8.230 nan 0.000 0.438 280 E N -1.726 118.579 120.200 0.175 0.000 2.489 280 E HA -0.043 4.320 4.350 0.022 0.000 0.193 280 E C 0.499 177.221 176.600 0.203 0.000 1.057 280 E CA -0.194 56.300 56.400 0.156 0.000 0.866 280 E CB 0.070 29.827 29.700 0.095 0.000 0.916 280 E HN 0.363 nan 8.360 nan 0.000 0.500 281 H N 0.234 119.436 119.070 0.220 0.000 2.732 281 H HA 0.154 4.722 4.556 0.021 0.000 0.351 281 H C 1.036 176.447 175.328 0.138 0.000 1.090 281 H CA 0.384 56.527 56.048 0.158 0.000 1.431 281 H CB 1.418 31.265 29.762 0.141 0.000 1.447 281 H HN 0.065 nan 8.280 nan 0.000 0.582 282 A N 5.015 127.728 122.820 -0.179 0.000 2.032 282 A HA -0.271 4.062 4.320 0.022 0.000 0.221 282 A C 2.012 179.665 177.584 0.115 0.000 1.165 282 A CA 1.479 53.497 52.037 -0.032 0.000 0.645 282 A CB -0.993 17.924 19.000 -0.139 0.000 0.807 282 A HN 0.866 nan 8.150 nan 0.000 0.453 283 Y N -0.148 120.233 120.300 0.135 0.000 2.151 283 Y HA -0.171 4.392 4.550 0.021 0.000 0.284 283 Y C 0.738 176.449 175.900 -0.316 0.000 1.166 283 Y CA 0.910 58.911 58.100 -0.166 0.000 1.163 283 Y CB -0.450 37.759 38.460 -0.419 0.000 0.974 283 Y HN 0.265 nan 8.280 nan 0.000 0.511 284 F N -0.019 119.931 119.950 0.001 0.000 2.213 284 F HA 0.208 4.748 4.527 0.021 0.000 0.297 284 F C 1.996 177.755 175.800 -0.067 0.000 1.094 284 F CA -0.369 57.561 58.000 -0.117 0.000 1.121 284 F CB -0.414 38.565 39.000 -0.035 0.000 1.622 284 F HN -0.356 nan 8.300 nan 0.000 0.521 285 K N 0.768 121.258 120.400 0.150 0.000 1.971 285 K HA -0.232 4.101 4.320 0.022 0.000 0.221 285 K C 1.171 177.809 176.600 0.064 0.000 1.050 285 K CA 2.089 58.414 56.287 0.063 0.000 0.967 285 K CB -0.753 31.772 32.500 0.041 0.000 0.733 285 K HN 0.689 nan 8.250 nan 0.000 0.445 286 E N 1.244 121.494 120.200 0.083 0.000 2.402 286 E HA -0.100 4.263 4.350 0.022 0.000 0.211 286 E C 0.369 177.001 176.600 0.052 0.000 1.356 286 E CA 0.892 57.330 56.400 0.065 0.000 1.068 286 E CB -1.777 27.968 29.700 0.075 0.000 1.054 286 E HN 0.516 nan 8.360 nan 0.000 0.581 287 N N 0.000 118.722 118.700 0.036 0.000 1.763 287 N HA 0.000 4.753 4.740 0.022 0.000 0.220 287 N CA 0.000 nan 53.050 nan 0.000 0.885 287 N CB 0.000 nan 38.487 nan 0.000 1.341 287 N HN 0.000 nan 8.380 nan 0.000 0.667