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 2uzb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLDTE TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYX HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.526 32.600 -0.123 0.000 1.302 2 E N 1.192 121.368 120.200 -0.039 0.000 2.118 2 E HA -0.120 4.232 4.350 0.004 0.000 0.195 2 E C 1.015 177.542 176.600 -0.121 0.000 0.992 2 E CA 1.175 57.535 56.400 -0.067 0.000 0.804 2 E CB 0.192 29.854 29.700 -0.064 0.000 0.741 2 E HN 0.478 nan 8.360 nan 0.000 0.458 3 N N -0.125 118.437 118.700 -0.230 0.000 2.494 3 N HA -0.047 4.695 4.740 0.004 0.000 0.182 3 N C -0.202 175.007 175.510 -0.501 0.000 1.076 3 N CA 0.520 53.333 53.050 -0.395 0.000 0.908 3 N CB 0.037 38.198 38.487 -0.543 0.000 0.967 3 N HN -0.011 nan 8.380 nan 0.000 0.449 4 F N 1.134 121.022 119.950 -0.102 0.000 2.411 4 F HA 0.277 4.807 4.527 0.004 0.000 0.350 4 F C 0.751 176.482 175.800 -0.115 0.000 1.114 4 F CA -0.825 57.107 58.000 -0.114 0.000 1.135 4 F CB 1.017 39.926 39.000 -0.151 0.000 1.120 4 F HN -0.285 nan 8.300 nan 0.000 0.495 5 Q N 4.024 123.872 119.800 0.081 0.000 2.398 5 Q HA 0.253 4.595 4.340 0.004 0.000 0.251 5 Q C -0.759 175.245 176.000 0.006 0.000 0.999 5 Q CA -0.581 55.230 55.803 0.013 0.000 0.874 5 Q CB 0.678 29.408 28.738 -0.012 0.000 1.215 5 Q HN 0.461 nan 8.270 nan 0.000 0.470 6 K N 1.942 122.314 120.400 -0.047 0.000 2.412 6 K HA 0.112 4.435 4.320 0.004 0.000 0.281 6 K C 0.508 177.076 176.600 -0.053 0.000 1.027 6 K CA -0.149 56.079 56.287 -0.098 0.000 0.989 6 K CB 1.019 33.374 32.500 -0.241 0.000 0.935 6 K HN 0.366 nan 8.250 nan 0.000 0.475 7 V N 2.045 121.942 119.914 -0.028 0.000 2.690 7 V HA -0.018 4.104 4.120 0.004 0.000 0.240 7 V C 0.224 176.329 176.094 0.017 0.000 1.078 7 V CA 0.789 63.077 62.300 -0.021 0.000 1.102 7 V CB -0.233 31.554 31.823 -0.059 0.000 0.800 7 V HN 0.948 nan 8.190 nan 0.000 0.479 8 E N -0.296 119.945 120.200 0.068 0.000 2.375 8 E HA 0.356 4.709 4.350 0.004 0.000 0.280 8 E C -0.967 175.777 176.600 0.240 0.000 0.972 8 E CA -0.879 55.592 56.400 0.118 0.000 0.782 8 E CB 1.698 31.440 29.700 0.070 0.000 1.229 8 E HN 0.087 nan 8.360 nan 0.000 0.439 9 K N 2.811 123.362 120.400 0.252 0.000 2.412 9 K HA 0.163 4.486 4.320 0.004 0.000 0.281 9 K C 0.693 177.311 176.600 0.030 0.000 1.027 9 K CA -0.094 56.276 56.287 0.139 0.000 0.989 9 K CB 0.399 32.947 32.500 0.080 0.000 0.935 9 K HN 0.689 nan 8.250 nan 0.000 0.475 10 I N 0.581 121.128 120.570 -0.039 0.000 4.082 10 I HA 0.388 4.561 4.170 0.004 0.000 0.337 10 I C 0.531 176.624 176.117 -0.039 0.000 1.352 10 I CA -0.355 60.947 61.300 0.002 0.000 1.097 10 I CB 0.498 38.543 38.000 0.075 0.000 1.048 10 I HN 0.777 nan 8.210 nan 0.000 0.393 11 G N 0.809 109.550 108.800 -0.099 0.000 2.373 11 G HA2 0.167 4.129 3.960 0.004 0.000 0.250 11 G HA3 0.167 4.129 3.960 0.004 0.000 0.250 11 G C -1.547 173.283 174.900 -0.117 0.000 1.304 11 G CA -0.327 44.721 45.100 -0.086 0.000 0.948 11 G HN 0.145 nan 8.290 nan 0.000 0.474 12 E N -2.080 118.066 120.200 -0.090 0.000 2.296 12 E HA 0.704 5.056 4.350 0.004 0.000 0.224 12 E C 0.330 176.892 176.600 -0.063 0.000 0.949 12 E CA 0.262 56.613 56.400 -0.082 0.000 0.879 12 E CB 1.339 31.000 29.700 -0.065 0.000 1.922 12 E HN 1.568 nan 8.360 nan 0.000 0.437 13 G N -0.989 107.783 108.800 -0.047 0.000 2.680 13 G HA2 0.158 4.120 3.960 0.004 0.000 0.092 13 G HA3 0.158 4.120 3.960 0.004 0.000 0.092 13 G C 0.124 175.013 174.900 -0.019 0.000 1.097 13 G CA 0.943 46.027 45.100 -0.026 0.000 1.368 13 G HN 0.473 nan 8.290 nan 0.000 0.619 14 T N -1.760 112.796 114.554 0.004 0.000 3.878 14 T HA 0.100 4.452 4.350 0.004 0.000 0.313 14 T C 1.372 176.044 174.700 -0.048 0.000 0.917 14 T CA 0.244 62.328 62.100 -0.026 0.000 1.190 14 T CB 0.016 68.867 68.868 -0.027 0.000 1.068 14 T HN 0.181 nan 8.240 nan 0.000 0.494 15 Y N 2.032 122.312 120.300 -0.033 0.000 2.395 15 Y HA 0.444 4.997 4.550 0.004 0.000 0.293 15 Y C 1.519 177.394 175.900 -0.043 0.000 1.123 15 Y CA 1.060 59.140 58.100 -0.033 0.000 1.227 15 Y CB 0.431 38.874 38.460 -0.028 0.000 1.012 15 Y HN 0.320 nan 8.280 nan 0.000 0.552 16 G N -0.786 108.075 108.800 0.102 0.000 2.574 16 G HA2 0.569 4.532 3.960 0.004 0.000 0.299 16 G HA3 0.569 4.532 3.960 0.004 0.000 0.299 16 G C -1.982 172.907 174.900 -0.019 0.000 1.298 16 G CA -0.475 44.648 45.100 0.038 0.000 0.952 16 G HN -0.220 nan 8.290 nan 0.000 0.477 17 V N 0.686 120.566 119.914 -0.055 0.000 2.577 17 V HA 0.500 4.623 4.120 0.004 0.000 0.303 17 V C -0.300 175.627 176.094 -0.279 0.000 1.042 17 V CA -0.717 61.482 62.300 -0.167 0.000 0.872 17 V CB 1.698 33.411 31.823 -0.183 0.000 0.998 17 V HN 0.625 nan 8.190 nan 0.000 0.423 18 V N 5.074 124.785 119.914 -0.339 0.000 2.472 18 V HA 0.591 4.713 4.120 0.004 0.000 0.290 18 V C -0.909 174.938 176.094 -0.413 0.000 1.037 18 V CA -0.573 61.582 62.300 -0.242 0.000 0.908 18 V CB 1.405 33.175 31.823 -0.089 0.000 0.985 18 V HN 0.778 nan 8.190 nan 0.000 0.454 19 Y N 1.765 122.116 120.300 0.084 0.000 2.576 19 Y HA 0.534 5.086 4.550 0.004 0.000 0.346 19 Y C 0.080 176.015 175.900 0.058 0.000 1.018 19 Y CA -1.004 57.134 58.100 0.063 0.000 1.050 19 Y CB 2.025 40.514 38.460 0.048 0.000 1.280 19 Y HN 0.421 nan 8.280 nan 0.000 0.474 20 K N 1.513 122.028 120.400 0.193 0.000 2.156 20 K HA 0.854 5.176 4.320 0.004 0.000 0.271 20 K C -1.176 175.394 176.600 -0.050 0.000 0.995 20 K CA -0.322 55.947 56.287 -0.030 0.000 0.890 20 K CB 0.931 33.299 32.500 -0.221 0.000 1.073 20 K HN 0.822 nan 8.250 nan 0.000 0.454 21 A N 3.550 126.315 122.820 -0.092 0.000 2.569 21 A HA 0.710 5.033 4.320 0.004 0.000 0.290 21 A C -1.529 176.064 177.584 0.015 0.000 1.136 21 A CA -1.045 50.980 52.037 -0.019 0.000 0.710 21 A CB 1.349 20.331 19.000 -0.030 0.000 1.303 21 A HN 0.901 nan 8.150 nan 0.000 0.413 22 R N 0.934 121.500 120.500 0.109 0.000 2.673 22 R HA 0.498 4.841 4.340 0.004 0.000 0.281 22 R C -1.230 175.145 176.300 0.124 0.000 0.991 22 R CA -0.902 55.259 56.100 0.101 0.000 0.896 22 R CB 1.202 31.502 30.300 -0.001 0.000 1.201 22 R HN 0.522 nan 8.270 nan 0.000 0.457 23 N N 1.867 120.584 118.700 0.028 0.000 2.452 23 N HA -0.008 4.734 4.740 0.004 0.000 0.266 23 N C -0.074 175.350 175.510 -0.143 0.000 1.209 23 N CA 0.212 53.138 53.050 -0.207 0.000 0.929 23 N CB 1.103 39.489 38.487 -0.168 0.000 1.063 23 N HN 0.594 nan 8.380 nan 0.000 0.472 24 K N 2.875 123.169 120.400 -0.178 0.000 2.515 24 K HA 0.025 4.347 4.320 0.004 0.000 0.196 24 K C 1.145 177.679 176.600 -0.109 0.000 1.038 24 K CA 0.776 56.991 56.287 -0.119 0.000 0.967 24 K CB 0.352 32.782 32.500 -0.116 0.000 0.780 24 K HN 0.509 nan 8.250 nan 0.000 0.483 25 L N -1.130 120.013 121.223 -0.133 0.000 2.433 25 L HA 0.020 4.363 4.340 0.004 0.000 0.200 25 L C 2.265 179.090 176.870 -0.077 0.000 1.059 25 L CA 0.799 55.578 54.840 -0.102 0.000 0.835 25 L CB -0.303 41.688 42.059 -0.113 0.000 1.076 25 L HN 0.145 nan 8.230 nan 0.000 0.481 26 T N -3.431 111.075 114.554 -0.080 0.000 3.065 26 T HA 0.231 4.583 4.350 0.004 0.000 0.252 26 T C 1.500 176.181 174.700 -0.030 0.000 1.099 26 T CA 0.684 62.757 62.100 -0.046 0.000 1.063 26 T CB 0.669 69.516 68.868 -0.036 0.000 0.948 26 T HN 0.468 nan 8.240 nan 0.000 0.506 27 G N 1.209 109.986 108.800 -0.038 0.000 2.199 27 G HA2 -0.268 3.695 3.960 0.004 0.000 0.254 27 G HA3 -0.268 3.695 3.960 0.004 0.000 0.254 27 G C -0.136 174.762 174.900 -0.003 0.000 0.982 27 G CA 0.202 45.288 45.100 -0.022 0.000 0.632 27 G HN 0.819 nan 8.290 nan 0.000 0.529 28 E N 0.741 120.948 120.200 0.012 0.000 2.376 28 E HA 0.382 4.734 4.350 0.004 0.000 0.266 28 E C 0.388 177.025 176.600 0.062 0.000 1.009 28 E CA -0.373 56.055 56.400 0.046 0.000 0.902 28 E CB 0.669 30.408 29.700 0.066 0.000 0.972 28 E HN 0.155 nan 8.360 nan 0.000 0.439 29 V N 6.029 125.967 119.914 0.039 0.000 2.488 29 V HA 0.185 4.307 4.120 0.004 0.000 0.277 29 V C 0.487 176.622 176.094 0.068 0.000 1.046 29 V CA -0.220 62.064 62.300 -0.027 0.000 0.986 29 V CB 0.714 32.445 31.823 -0.154 0.000 0.989 29 V HN 0.544 nan 8.190 nan 0.000 0.475 30 V N 2.290 122.245 119.914 0.069 0.000 3.164 30 V HA 1.039 5.162 4.120 0.004 0.000 0.313 30 V C -0.095 176.099 176.094 0.167 0.000 1.188 30 V CA -0.981 61.411 62.300 0.153 0.000 1.058 30 V CB 2.073 33.970 31.823 0.123 0.000 1.110 30 V HN 0.992 nan 8.190 nan 0.000 0.453 31 A N 1.883 124.860 122.820 0.262 0.000 2.288 31 A HA 0.842 5.165 4.320 0.004 0.000 0.320 31 A C -0.672 177.050 177.584 0.231 0.000 1.217 31 A CA -0.641 51.571 52.037 0.291 0.000 0.840 31 A CB 0.409 19.617 19.000 0.347 0.000 1.179 31 A HN 0.923 nan 8.150 nan 0.000 0.504 32 L N 2.418 123.754 121.223 0.189 0.000 2.296 32 L HA 0.478 4.821 4.340 0.004 0.000 0.286 32 L C 0.290 177.351 176.870 0.319 0.000 1.023 32 L CA -0.416 54.543 54.840 0.198 0.000 0.812 32 L CB 1.617 43.746 42.059 0.116 0.000 1.223 32 L HN 0.703 nan 8.230 nan 0.000 0.421 33 K N 4.248 124.832 120.400 0.305 0.000 2.316 33 K HA 0.284 4.607 4.320 0.004 0.000 0.267 33 K C -0.675 176.010 176.600 0.143 0.000 1.025 33 K CA -0.650 55.777 56.287 0.233 0.000 0.896 33 K CB 1.139 33.842 32.500 0.339 0.000 1.124 33 K HN 0.432 nan 8.250 nan 0.000 0.451 34 K N 5.220 125.664 120.400 0.072 0.000 2.183 34 K HA 0.348 4.671 4.320 0.004 0.000 0.274 34 K C -0.955 175.575 176.600 -0.117 0.000 1.009 34 K CA -0.452 55.728 56.287 -0.179 0.000 0.888 34 K CB 0.716 33.132 32.500 -0.141 0.000 1.078 34 K HN 0.479 nan 8.250 nan 0.000 0.459 35 I N 3.774 124.246 120.570 -0.164 0.000 2.569 35 I HA 0.401 4.574 4.170 0.004 0.000 0.296 35 I C -0.195 175.887 176.117 -0.060 0.000 1.028 35 I CA -1.129 60.144 61.300 -0.046 0.000 1.082 35 I CB 2.106 40.087 38.000 -0.031 0.000 1.264 35 I HN 0.520 nan 8.210 nan 0.000 0.429 36 R N 5.158 125.676 120.500 0.030 0.000 2.297 36 R HA 0.442 4.784 4.340 0.004 0.000 0.308 36 R C 0.170 176.514 176.300 0.073 0.000 1.029 36 R CA -0.448 55.666 56.100 0.024 0.000 0.929 36 R CB 1.137 31.449 30.300 0.020 0.000 1.046 36 R HN 0.616 nan 8.270 nan 0.000 0.461 37 L N 1.456 122.705 121.223 0.044 0.000 2.515 37 L HA 0.060 4.403 4.340 0.004 0.000 0.223 37 L C 0.061 176.970 176.870 0.064 0.000 1.079 37 L CA -0.036 54.843 54.840 0.065 0.000 0.857 37 L CB 0.042 42.133 42.059 0.054 0.000 1.050 37 L HN 0.644 nan 8.230 nan 0.000 0.476 38 D N -0.876 119.553 120.400 0.048 0.000 3.068 38 D HA -0.327 4.315 4.640 0.004 0.000 0.219 38 D C 1.012 177.337 176.300 0.041 0.000 1.175 38 D CA 1.507 55.530 54.000 0.039 0.000 0.942 38 D CB -1.674 39.145 40.800 0.032 0.000 1.127 38 D HN 0.373 nan 8.370 nan 0.000 0.404 39 T N -1.291 113.292 114.554 0.049 0.000 4.242 39 T HA -0.340 4.012 4.350 0.004 0.000 0.327 39 T C 0.653 175.376 174.700 0.038 0.000 0.837 39 T CA 2.345 64.474 62.100 0.048 0.000 1.949 39 T CB -0.545 68.350 68.868 0.046 0.000 1.943 39 T HN 0.648 nan 8.240 nan 0.000 0.863 40 E N -1.811 118.411 120.200 0.037 0.000 2.652 40 E HA 0.036 4.389 4.350 0.004 0.000 0.197 40 E C 1.636 178.254 176.600 0.030 0.000 0.936 40 E CA 1.106 57.524 56.400 0.030 0.000 1.638 40 E CB -0.132 29.583 29.700 0.024 0.000 1.884 40 E HN 0.652 nan 8.360 nan 0.000 1.005 41 T N -0.257 114.318 114.554 0.036 0.000 2.967 41 T HA 0.142 4.494 4.350 0.004 0.000 0.238 41 T C 1.469 176.194 174.700 0.041 0.000 1.024 41 T CA 0.628 62.749 62.100 0.035 0.000 1.234 41 T CB -0.021 68.868 68.868 0.035 0.000 0.931 41 T HN -0.131 nan 8.240 nan 0.000 0.417 42 E N 0.521 120.755 120.200 0.055 0.000 2.434 42 E HA 0.406 4.759 4.350 0.004 0.000 0.207 42 E C 1.302 177.935 176.600 0.055 0.000 0.929 42 E CA 0.725 57.162 56.400 0.061 0.000 1.001 42 E CB 0.633 30.387 29.700 0.090 0.000 1.016 42 E HN 0.683 nan 8.360 nan 0.000 0.502 43 G N 0.634 109.469 108.800 0.059 0.000 2.503 43 G HA2 -0.280 3.683 3.960 0.004 0.000 0.235 43 G HA3 -0.280 3.683 3.960 0.004 0.000 0.235 43 G C -0.392 174.535 174.900 0.044 0.000 1.179 43 G CA -0.239 44.894 45.100 0.055 0.000 0.944 43 G HN 0.059 nan 8.290 nan 0.000 0.580 44 V N 4.533 124.462 119.914 0.025 0.000 2.427 44 V HA 0.429 4.551 4.120 0.004 0.000 0.268 44 V C -1.128 174.913 176.094 -0.090 0.000 1.046 44 V CA -0.489 61.792 62.300 -0.032 0.000 0.970 44 V CB 0.937 32.747 31.823 -0.022 0.000 1.001 44 V HN 0.660 nan 8.190 nan 0.000 0.476 45 P HA 0.038 nan 4.420 nan 0.000 0.266 45 P C 0.816 177.941 177.300 -0.291 0.000 1.193 45 P CA 0.092 62.948 63.100 -0.407 0.000 0.770 45 P CB 0.663 31.692 31.700 -1.119 0.000 0.836 46 S N 0.260 115.832 115.700 -0.213 0.000 2.489 46 S HA -0.108 4.364 4.470 0.004 0.000 0.228 46 S C 1.581 176.110 174.600 -0.118 0.000 0.995 46 S CA 1.160 59.289 58.200 -0.118 0.000 0.934 46 S CB -1.423 61.745 63.200 -0.052 0.000 0.771 46 S HN 0.612 nan 8.310 nan 0.000 0.522 47 T N 0.551 114.995 114.554 -0.184 0.000 2.821 47 T HA 0.139 4.491 4.350 0.004 0.000 0.267 47 T C 1.994 176.633 174.700 -0.101 0.000 1.046 47 T CA 0.981 63.009 62.100 -0.120 0.000 1.139 47 T CB -0.745 68.049 68.868 -0.122 0.000 0.871 47 T HN 0.519 nan 8.240 nan 0.000 0.454 48 A N 1.442 124.160 122.820 -0.170 0.000 1.872 48 A HA 0.195 4.518 4.320 0.004 0.000 0.214 48 A C 2.363 179.902 177.584 -0.075 0.000 1.187 48 A CA 1.010 52.977 52.037 -0.116 0.000 0.614 48 A CB -0.823 18.073 19.000 -0.173 0.000 0.826 48 A HN 0.505 nan 8.150 nan 0.000 0.442 49 I N -0.660 119.860 120.570 -0.084 0.000 2.163 49 I HA -0.306 3.866 4.170 0.004 0.000 0.243 49 I C 2.829 178.931 176.117 -0.025 0.000 1.085 49 I CA 1.500 62.771 61.300 -0.048 0.000 1.347 49 I CB -0.291 37.684 38.000 -0.041 0.000 1.044 49 I HN 0.294 nan 8.210 nan 0.000 0.408 50 R N 0.296 120.784 120.500 -0.021 0.000 2.088 50 R HA -0.248 4.095 4.340 0.004 0.000 0.232 50 R C 2.279 178.601 176.300 0.037 0.000 1.136 50 R CA 2.091 58.196 56.100 0.008 0.000 0.926 50 R CB -0.563 29.743 30.300 0.009 0.000 0.837 50 R HN 0.371 nan 8.270 nan 0.000 0.429 51 E N 0.669 120.903 120.200 0.057 0.000 2.095 51 E HA -0.272 4.080 4.350 0.004 0.000 0.212 51 E C 1.954 178.588 176.600 0.056 0.000 1.044 51 E CA 2.074 58.541 56.400 0.111 0.000 0.857 51 E CB -0.181 29.599 29.700 0.133 0.000 0.764 51 E HN 0.290 nan 8.360 nan 0.000 0.462 52 I N 0.647 121.228 120.570 0.019 0.000 2.179 52 I HA -0.280 3.893 4.170 0.004 0.000 0.242 52 I C 2.678 178.783 176.117 -0.020 0.000 1.088 52 I CA 1.462 62.753 61.300 -0.015 0.000 1.357 52 I CB -0.355 37.623 38.000 -0.037 0.000 1.051 52 I HN 0.216 nan 8.210 nan 0.000 0.409 53 S N 0.842 116.536 115.700 -0.011 0.000 2.423 53 S HA -0.066 4.406 4.470 0.004 0.000 0.231 53 S C 1.938 176.530 174.600 -0.012 0.000 1.014 53 S CA 0.815 59.009 58.200 -0.011 0.000 0.965 53 S CB -0.664 62.532 63.200 -0.007 0.000 0.785 53 S HN 0.379 nan 8.310 nan 0.000 0.495 54 L N -0.025 121.191 121.223 -0.012 0.000 2.068 54 L HA 0.056 4.398 4.340 0.004 0.000 0.204 54 L C 2.498 179.311 176.870 -0.094 0.000 1.076 54 L CA 0.488 55.316 54.840 -0.020 0.000 0.753 54 L CB -0.577 41.504 42.059 0.037 0.000 0.910 54 L HN 0.264 nan 8.230 nan 0.000 0.439 55 L N 0.354 121.478 121.223 -0.164 0.000 2.051 55 L HA -0.259 4.083 4.340 0.004 0.000 0.214 55 L C 2.621 179.441 176.870 -0.084 0.000 1.076 55 L CA 1.758 56.477 54.840 -0.202 0.000 0.758 55 L CB -0.979 41.004 42.059 -0.126 0.000 0.890 55 L HN 0.179 nan 8.230 nan 0.000 0.433 56 K N -0.225 120.148 120.400 -0.045 0.000 2.127 56 K HA -0.211 4.112 4.320 0.004 0.000 0.208 56 K C 1.868 178.480 176.600 0.019 0.000 1.047 56 K CA 1.585 57.863 56.287 -0.014 0.000 0.927 56 K CB -0.244 32.251 32.500 -0.009 0.000 0.716 56 K HN 0.473 nan 8.250 nan 0.000 0.450 57 E N -0.270 119.947 120.200 0.030 0.000 2.472 57 E HA 0.104 4.457 4.350 0.004 0.000 0.196 57 E C 0.005 176.712 176.600 0.178 0.000 1.033 57 E CA -0.043 56.412 56.400 0.092 0.000 0.886 57 E CB 0.332 30.073 29.700 0.068 0.000 0.944 57 E HN 0.099 nan 8.360 nan 0.000 0.492 58 L N 1.668 122.949 121.223 0.098 0.000 2.843 58 L HA 0.278 4.620 4.340 0.004 0.000 0.234 58 L C -0.187 176.739 176.870 0.094 0.000 1.264 58 L CA -0.344 54.595 54.840 0.165 0.000 1.052 58 L CB 0.061 42.132 42.059 0.019 0.000 1.372 58 L HN 0.031 nan 8.230 nan 0.000 0.466 59 N N 1.395 120.165 118.700 0.116 0.000 2.422 59 N HA 0.228 4.970 4.740 0.004 0.000 0.264 59 N C -0.954 174.457 175.510 -0.165 0.000 1.063 59 N CA -0.268 52.779 53.050 -0.004 0.000 0.959 59 N CB 0.614 39.111 38.487 0.016 0.000 1.087 59 N HN 0.420 nan 8.380 nan 0.000 0.483 60 H N 3.098 121.948 119.070 -0.367 0.000 3.112 60 H HA 0.221 4.780 4.556 0.005 0.000 0.347 60 H C -2.155 172.985 175.328 -0.313 0.000 1.188 60 H CA -1.107 54.598 56.048 -0.572 0.000 1.240 60 H CB 1.709 30.846 29.762 -1.043 0.000 1.920 60 H HN 0.338 nan 8.280 nan 0.000 0.535 61 P HA -0.136 nan 4.420 nan 0.000 0.217 61 P C -0.058 177.167 177.300 -0.126 0.000 1.148 61 P CA 1.383 64.284 63.100 -0.332 0.000 0.828 61 P CB 0.170 31.643 31.700 -0.379 0.000 0.783 62 N N -0.501 118.247 118.700 0.080 0.000 2.346 62 N HA 0.210 4.952 4.740 0.004 0.000 0.225 62 N C -0.111 175.433 175.510 0.057 0.000 1.144 62 N CA -0.027 53.080 53.050 0.094 0.000 0.837 62 N CB -0.179 38.376 38.487 0.113 0.000 1.069 62 N HN 0.214 nan 8.380 nan 0.000 0.487 63 I N 0.273 120.872 120.570 0.049 0.000 2.571 63 I HA 0.188 4.360 4.170 0.004 0.000 0.289 63 I C -0.032 176.113 176.117 0.046 0.000 1.115 63 I CA -1.453 59.884 61.300 0.062 0.000 1.045 63 I CB 1.866 39.889 38.000 0.038 0.000 1.238 63 I HN -0.226 nan 8.210 nan 0.000 0.424 64 V N 2.172 122.130 119.914 0.073 0.000 2.790 64 V HA -0.080 4.042 4.120 0.004 0.000 0.304 64 V C 0.274 176.448 176.094 0.132 0.000 1.142 64 V CA -0.150 62.208 62.300 0.096 0.000 1.282 64 V CB -0.239 31.644 31.823 0.101 0.000 0.877 64 V HN 0.902 nan 8.190 nan 0.000 0.504 65 K N 4.524 125.007 120.400 0.138 0.000 2.248 65 K HA 0.521 4.843 4.320 0.004 0.000 0.281 65 K C -0.755 175.933 176.600 0.146 0.000 1.054 65 K CA -0.657 55.690 56.287 0.099 0.000 0.903 65 K CB 1.181 33.715 32.500 0.055 0.000 1.077 65 K HN 0.739 nan 8.250 nan 0.000 0.474 66 L N 6.135 127.391 121.223 0.055 0.000 2.360 66 L HA 0.183 4.525 4.340 0.004 0.000 0.276 66 L C 0.008 176.818 176.870 -0.100 0.000 1.121 66 L CA 0.440 55.205 54.840 -0.126 0.000 0.845 66 L CB 0.447 42.411 42.059 -0.159 0.000 1.143 66 L HN 0.934 nan 8.230 nan 0.000 0.452 67 L N 2.775 123.916 121.223 -0.136 0.000 2.425 67 L HA 0.355 4.697 4.340 0.004 0.000 0.215 67 L C -0.076 176.763 176.870 -0.052 0.000 1.065 67 L CA 0.201 55.011 54.840 -0.051 0.000 0.842 67 L CB 0.169 42.230 42.059 0.003 0.000 1.033 67 L HN 0.630 nan 8.230 nan 0.000 0.474 68 D N -1.451 118.883 120.400 -0.109 0.000 2.720 68 D HA 0.292 4.934 4.640 0.004 0.000 0.239 68 D C -1.564 174.676 176.300 -0.100 0.000 1.218 68 D CA -0.099 53.866 54.000 -0.059 0.000 0.748 68 D CB 2.900 43.713 40.800 0.021 0.000 1.387 68 D HN -0.355 nan 8.370 nan 0.000 0.438 69 V N 2.582 122.469 119.914 -0.044 0.000 2.604 69 V HA 0.620 4.742 4.120 0.004 0.000 0.305 69 V C -0.025 176.093 176.094 0.040 0.000 1.043 69 V CA -0.609 61.674 62.300 -0.029 0.000 0.888 69 V CB 1.815 33.616 31.823 -0.036 0.000 0.995 69 V HN 0.402 nan 8.190 nan 0.000 0.429 70 I N 3.094 123.711 120.570 0.078 0.000 2.418 70 I HA 0.394 4.567 4.170 0.004 0.000 0.287 70 I C -0.195 176.037 176.117 0.191 0.000 1.008 70 I CA -0.180 61.202 61.300 0.136 0.000 1.104 70 I CB 1.523 39.601 38.000 0.130 0.000 1.264 70 I HN 0.702 nan 8.210 nan 0.000 0.438 71 H N 4.149 123.270 119.070 0.084 0.000 2.375 71 H HA 0.143 4.701 4.556 0.004 0.000 0.230 71 H C 0.563 175.934 175.328 0.073 0.000 1.511 71 H CA -0.219 55.870 56.048 0.068 0.000 1.215 71 H CB 0.673 30.457 29.762 0.037 0.000 1.580 71 H HN 0.600 nan 8.280 nan 0.000 0.537 72 T N 1.270 115.988 114.554 0.274 0.000 4.210 72 T HA -0.089 4.264 4.350 0.004 0.000 0.247 72 T C 1.153 175.961 174.700 0.180 0.000 0.883 72 T CA 1.197 63.418 62.100 0.202 0.000 0.927 72 T CB -0.891 68.102 68.868 0.208 0.000 1.271 72 T HN 0.924 nan 8.240 nan 0.000 0.692 73 E N 1.168 121.490 120.200 0.202 0.000 5.279 73 E HA -0.358 3.994 4.350 0.004 0.000 0.177 73 E C 0.716 177.399 176.600 0.138 0.000 1.169 73 E CA 2.822 59.298 56.400 0.127 0.000 1.892 73 E CB -1.370 28.366 29.700 0.060 0.000 1.841 73 E HN 0.880 nan 8.360 nan 0.000 0.361 74 N N -1.737 117.037 118.700 0.123 0.000 1.941 74 N HA 0.203 4.946 4.740 0.004 0.000 0.229 74 N C -0.568 174.971 175.510 0.049 0.000 1.397 74 N CA -0.246 52.852 53.050 0.081 0.000 0.824 74 N CB 0.585 39.109 38.487 0.063 0.000 1.083 74 N HN 0.040 nan 8.380 nan 0.000 0.488 75 K N 0.313 120.743 120.400 0.050 0.000 2.267 75 K HA 0.569 4.891 4.320 0.004 0.000 0.246 75 K C -1.777 174.788 176.600 -0.058 0.000 0.954 75 K CA -0.847 55.405 56.287 -0.058 0.000 0.824 75 K CB 2.603 35.039 32.500 -0.105 0.000 1.167 75 K HN 0.016 nan 8.250 nan 0.000 0.431 76 L N 2.681 123.786 121.223 -0.198 0.000 2.349 76 L HA 0.438 4.781 4.340 0.004 0.000 0.278 76 L C -1.799 174.931 176.870 -0.233 0.000 0.996 76 L CA -0.294 54.439 54.840 -0.177 0.000 0.825 76 L CB 0.662 42.572 42.059 -0.249 0.000 1.243 76 L HN 0.529 nan 8.230 nan 0.000 0.412 77 Y N 5.026 125.302 120.300 -0.040 0.000 2.342 77 Y HA 0.627 5.179 4.550 0.004 0.000 0.334 77 Y C -0.344 175.506 175.900 -0.084 0.000 1.067 77 Y CA -0.829 57.248 58.100 -0.037 0.000 1.128 77 Y CB 1.415 39.843 38.460 -0.053 0.000 1.200 77 Y HN 0.375 nan 8.280 nan 0.000 0.464 78 L N 3.576 124.838 121.223 0.064 0.000 2.307 78 L HA 0.626 4.969 4.340 0.004 0.000 0.284 78 L C -0.843 175.916 176.870 -0.184 0.000 1.023 78 L CA -1.189 53.573 54.840 -0.131 0.000 0.810 78 L CB 1.230 43.163 42.059 -0.211 0.000 1.231 78 L HN 0.298 nan 8.230 nan 0.000 0.423 79 V N 3.264 122.994 119.914 -0.306 0.000 2.333 79 V HA 0.383 4.506 4.120 0.004 0.000 0.274 79 V C -0.202 175.699 176.094 -0.321 0.000 1.028 79 V CA -0.124 62.035 62.300 -0.235 0.000 0.851 79 V CB 0.455 32.185 31.823 -0.156 0.000 1.000 79 V HN 0.411 nan 8.190 nan 0.000 0.456 80 F N 2.167 122.133 119.950 0.027 0.000 2.483 80 F HA 0.470 5.000 4.527 0.004 0.000 0.329 80 F C 0.963 176.809 175.800 0.076 0.000 1.064 80 F CA -1.098 56.931 58.000 0.047 0.000 0.986 80 F CB 1.107 40.138 39.000 0.051 0.000 1.218 80 F HN 0.601 nan 8.300 nan 0.000 0.484 81 E N 0.707 121.075 120.200 0.280 0.000 2.467 81 E HA -0.057 4.295 4.350 0.004 0.000 0.264 81 E C -1.135 175.617 176.600 0.253 0.000 1.020 81 E CA -0.104 56.426 56.400 0.216 0.000 0.945 81 E CB 0.402 30.190 29.700 0.146 0.000 0.942 81 E HN 0.478 nan 8.360 nan 0.000 0.449 82 F N 3.431 123.434 119.950 0.087 0.000 2.371 82 F HA 0.335 4.865 4.527 0.004 0.000 0.363 82 F C -1.204 174.630 175.800 0.057 0.000 1.122 82 F CA -0.844 57.185 58.000 0.048 0.000 1.129 82 F CB 0.338 39.340 39.000 0.004 0.000 1.173 82 F HN 0.359 nan 8.300 nan 0.000 0.489 83 L N 5.950 126.887 121.223 -0.477 0.000 2.387 83 L HA 0.323 4.665 4.340 0.004 0.000 0.266 83 L C 1.458 177.806 176.870 -0.870 0.000 1.059 83 L CA -0.322 54.292 54.840 -0.377 0.000 0.801 83 L CB 1.017 42.957 42.059 -0.199 0.000 1.223 83 L HN 0.631 nan 8.230 nan 0.000 0.456 84 H N -0.214 118.501 119.070 -0.592 0.000 2.384 84 H HA 0.052 4.611 4.556 0.004 0.000 0.300 84 H C -0.109 175.063 175.328 -0.261 0.000 1.057 84 H CA 0.670 56.461 56.048 -0.430 0.000 1.370 84 H CB 0.622 30.304 29.762 -0.132 0.000 1.417 84 H HN 0.583 nan 8.280 nan 0.000 0.527 85 Q N 1.474 121.223 119.800 -0.085 0.000 2.590 85 Q HA 0.207 4.550 4.340 0.004 0.000 0.295 85 Q C -1.797 174.150 176.000 -0.087 0.000 0.973 85 Q CA -1.005 54.764 55.803 -0.056 0.000 0.768 85 Q CB 2.065 30.830 28.738 0.045 0.000 1.479 85 Q HN 0.080 nan 8.270 nan 0.000 0.419 86 D N 0.316 120.686 120.400 -0.051 0.000 2.348 86 D HA 0.135 4.777 4.640 0.004 0.000 0.249 86 D C 0.718 177.010 176.300 -0.015 0.000 1.110 86 D CA -0.781 53.178 54.000 -0.069 0.000 0.967 86 D CB 0.949 41.710 40.800 -0.065 0.000 1.139 86 D HN 0.522 nan 8.370 nan 0.000 0.466 87 L N 0.301 121.499 121.223 -0.042 0.000 2.191 87 L HA -0.081 4.261 4.340 0.004 0.000 0.212 87 L C 2.096 179.043 176.870 0.127 0.000 1.103 87 L CA 1.806 56.673 54.840 0.045 0.000 0.769 87 L CB -0.746 41.300 42.059 -0.020 0.000 0.908 87 L HN 0.669 nan 8.230 nan 0.000 0.438 88 K N -0.783 119.658 120.400 0.067 0.000 2.025 88 K HA -0.202 4.120 4.320 0.004 0.000 0.207 88 K C 2.283 178.940 176.600 0.095 0.000 1.049 88 K CA 1.156 57.491 56.287 0.079 0.000 0.933 88 K CB -0.159 32.370 32.500 0.048 0.000 0.714 88 K HN 0.086 nan 8.250 nan 0.000 0.438 89 K N 0.178 120.635 120.400 0.095 0.000 2.097 89 K HA -0.153 4.170 4.320 0.004 0.000 0.206 89 K C 2.024 178.709 176.600 0.141 0.000 1.049 89 K CA 1.208 57.553 56.287 0.097 0.000 0.933 89 K CB -0.322 32.230 32.500 0.087 0.000 0.717 89 K HN 0.183 nan 8.250 nan 0.000 0.442 90 F N 1.286 121.254 119.950 0.031 0.000 2.102 90 F HA -0.162 4.368 4.527 0.005 0.000 0.298 90 F C 2.380 178.214 175.800 0.055 0.000 1.105 90 F CA 1.498 59.529 58.000 0.051 0.000 1.239 90 F CB -0.299 38.742 39.000 0.068 0.000 0.991 90 F HN -0.048 nan 8.300 nan 0.000 0.474 91 M N 0.003 119.658 119.600 0.092 0.000 2.159 91 M HA -0.224 4.258 4.480 0.004 0.000 0.263 91 M C 1.568 177.824 176.300 -0.073 0.000 1.063 91 M CA 1.831 57.119 55.300 -0.021 0.000 1.110 91 M CB -0.370 32.276 32.600 0.075 0.000 1.374 91 M HN 0.007 nan 8.290 nan 0.000 0.411 92 D N 0.021 120.407 120.400 -0.023 0.000 2.219 92 D HA -0.061 4.581 4.640 0.004 0.000 0.205 92 D C 1.894 178.157 176.300 -0.061 0.000 0.970 92 D CA 1.339 55.324 54.000 -0.025 0.000 0.851 92 D CB -0.223 40.583 40.800 0.010 0.000 0.943 92 D HN 0.387 nan 8.370 nan 0.000 0.488 93 A N 0.586 123.346 122.820 -0.100 0.000 1.969 93 A HA -0.107 4.216 4.320 0.004 0.000 0.218 93 A C 2.149 179.636 177.584 -0.163 0.000 1.169 93 A CA 2.029 53.997 52.037 -0.115 0.000 0.635 93 A CB -0.100 18.829 19.000 -0.119 0.000 0.810 93 A HN 0.304 nan 8.150 nan 0.000 0.445 94 S N -2.284 113.266 115.700 -0.250 0.000 2.632 94 S HA 0.477 4.950 4.470 0.004 0.000 0.237 94 S C 1.682 176.182 174.600 -0.167 0.000 1.037 94 S CA 0.656 58.703 58.200 -0.255 0.000 1.009 94 S CB -0.041 62.877 63.200 -0.470 0.000 0.974 94 S HN 0.815 nan 8.310 nan 0.000 0.544 95 A N 1.692 124.433 122.820 -0.132 0.000 2.148 95 A HA 0.058 4.380 4.320 0.004 0.000 0.222 95 A C 1.958 179.498 177.584 -0.073 0.000 1.161 95 A CA 1.314 53.299 52.037 -0.087 0.000 0.662 95 A CB -0.626 18.337 19.000 -0.062 0.000 0.799 95 A HN 0.561 nan 8.150 nan 0.000 0.466 96 L N -1.166 120.014 121.223 -0.071 0.000 2.286 96 L HA -0.035 4.308 4.340 0.004 0.000 0.203 96 L C 2.759 179.594 176.870 -0.058 0.000 1.068 96 L CA 1.491 56.296 54.840 -0.058 0.000 0.811 96 L CB -0.079 41.952 42.059 -0.047 0.000 0.989 96 L HN 0.521 nan 8.230 nan 0.000 0.467 97 T N -1.884 112.629 114.554 -0.068 0.000 2.962 97 T HA 0.198 4.550 4.350 0.004 0.000 0.270 97 T C 1.030 175.692 174.700 -0.062 0.000 1.088 97 T CA 0.432 62.494 62.100 -0.063 0.000 1.127 97 T CB -0.623 68.203 68.868 -0.069 0.000 0.883 97 T HN 0.507 nan 8.240 nan 0.000 0.493 98 G N 1.004 109.763 108.800 -0.070 0.000 2.731 98 G HA2 -0.097 3.865 3.960 0.004 0.000 0.686 98 G HA3 -0.097 3.865 3.960 0.004 0.000 0.686 98 G C -0.659 174.205 174.900 -0.060 0.000 1.395 98 G CA -0.695 44.370 45.100 -0.059 0.000 0.870 98 G HN 0.592 nan 8.290 nan 0.000 0.591 99 I N 3.662 124.213 120.570 -0.032 0.000 2.315 99 I HA 0.266 4.438 4.170 0.004 0.000 0.291 99 I C -1.363 174.774 176.117 0.034 0.000 1.006 99 I CA -1.914 59.398 61.300 0.020 0.000 1.265 99 I CB 1.462 39.523 38.000 0.102 0.000 1.387 99 I HN 0.334 nan 8.210 nan 0.000 0.475 100 P HA -0.075 nan 4.420 nan 0.000 0.265 100 P C 0.753 178.065 177.300 0.020 0.000 1.187 100 P CA 0.024 63.132 63.100 0.012 0.000 0.766 100 P CB 1.059 32.761 31.700 0.004 0.000 0.820 101 L N 4.561 125.797 121.223 0.021 0.000 2.046 101 L HA -0.084 4.258 4.340 0.004 0.000 0.208 101 L C -0.809 176.071 176.870 0.017 0.000 1.077 101 L CA 1.922 56.791 54.840 0.048 0.000 0.747 101 L CB -1.625 40.463 42.059 0.048 0.000 0.896 101 L HN 0.297 nan 8.230 nan 0.000 0.432 102 P HA -0.212 nan 4.420 nan 0.000 0.216 102 P C 1.691 178.944 177.300 -0.077 0.000 1.150 102 P CA 1.247 64.311 63.100 -0.060 0.000 0.843 102 P CB -0.026 31.641 31.700 -0.056 0.000 0.787 103 L N -1.100 120.064 121.223 -0.098 0.000 2.109 103 L HA -0.082 4.260 4.340 0.004 0.000 0.207 103 L C 2.156 178.874 176.870 -0.253 0.000 1.086 103 L CA 1.571 56.258 54.840 -0.254 0.000 0.760 103 L CB -0.994 40.906 42.059 -0.266 0.000 0.910 103 L HN -0.119 nan 8.230 nan 0.000 0.437 104 I N -0.546 120.010 120.570 -0.023 0.000 2.113 104 I HA -0.337 3.835 4.170 0.004 0.000 0.238 104 I C 2.469 178.728 176.117 0.237 0.000 1.070 104 I CA 1.540 62.937 61.300 0.163 0.000 1.332 104 I CB -0.549 37.613 38.000 0.270 0.000 1.044 104 I HN 0.252 nan 8.210 nan 0.000 0.402 105 K N 0.529 121.049 120.400 0.200 0.000 2.228 105 K HA -0.267 4.055 4.320 0.004 0.000 0.205 105 K C 2.234 178.977 176.600 0.239 0.000 1.045 105 K CA 1.972 58.354 56.287 0.158 0.000 0.931 105 K CB -0.074 32.294 32.500 -0.220 0.000 0.727 105 K HN 0.234 nan 8.250 nan 0.000 0.458 106 S N -0.968 114.809 115.700 0.129 0.000 2.404 106 S HA -0.033 4.440 4.470 0.004 0.000 0.223 106 S C 1.695 176.470 174.600 0.292 0.000 1.040 106 S CA 0.059 58.348 58.200 0.148 0.000 0.957 106 S CB -0.218 62.978 63.200 -0.007 0.000 0.826 106 S HN 0.358 nan 8.310 nan 0.000 0.491 107 Y N 1.431 121.809 120.300 0.131 0.000 2.242 107 Y HA 0.076 4.628 4.550 0.003 0.000 0.291 107 Y C 2.203 178.162 175.900 0.100 0.000 1.137 107 Y CA 0.377 58.529 58.100 0.087 0.000 1.181 107 Y CB -0.995 37.508 38.460 0.070 0.000 0.989 107 Y HN 0.315 nan 8.280 nan 0.000 0.527 108 L N -1.097 120.330 121.223 0.340 0.000 2.109 108 L HA -0.149 4.193 4.340 0.004 0.000 0.207 108 L C 2.179 179.166 176.870 0.196 0.000 1.086 108 L CA 1.332 56.312 54.840 0.234 0.000 0.760 108 L CB -0.993 41.173 42.059 0.178 0.000 0.910 108 L HN 0.105 nan 8.230 nan 0.000 0.437 109 F N 0.226 120.230 119.950 0.090 0.000 2.171 109 F HA -0.206 4.323 4.527 0.002 0.000 0.300 109 F C 2.343 178.054 175.800 -0.147 0.000 1.090 109 F CA 1.786 59.649 58.000 -0.228 0.000 1.293 109 F CB -0.212 38.654 39.000 -0.224 0.000 1.013 109 F HN 0.237 nan 8.300 nan 0.000 0.486 110 Q N -0.293 119.484 119.800 -0.038 0.000 2.331 110 Q HA -0.013 4.329 4.340 0.004 0.000 0.203 110 Q C 2.191 178.118 176.000 -0.122 0.000 0.944 110 Q CA 0.915 56.663 55.803 -0.091 0.000 0.892 110 Q CB 0.074 28.839 28.738 0.045 0.000 0.983 110 Q HN 0.457 nan 8.270 nan 0.000 0.482 111 L N -0.092 121.074 121.223 -0.095 0.000 2.162 111 L HA -0.062 4.280 4.340 0.004 0.000 0.205 111 L C 2.049 178.821 176.870 -0.163 0.000 1.086 111 L CA 0.578 55.348 54.840 -0.117 0.000 0.778 111 L CB -0.247 41.766 42.059 -0.077 0.000 0.928 111 L HN 0.239 nan 8.230 nan 0.000 0.446 112 L N -0.430 120.683 121.223 -0.183 0.000 2.187 112 L HA -0.213 4.130 4.340 0.004 0.000 0.213 112 L C 2.788 179.477 176.870 -0.301 0.000 1.100 112 L CA 0.965 55.669 54.840 -0.227 0.000 0.765 112 L CB -0.520 41.395 42.059 -0.240 0.000 0.904 112 L HN 0.404 nan 8.230 nan 0.000 0.437 113 Q N -0.092 119.489 119.800 -0.366 0.000 1.965 113 Q HA -0.129 4.214 4.340 0.004 0.000 0.200 113 Q C 2.334 178.136 176.000 -0.330 0.000 0.981 113 Q CA 1.867 57.476 55.803 -0.323 0.000 0.834 113 Q CB -0.582 28.022 28.738 -0.224 0.000 0.900 113 Q HN 0.556 nan 8.270 nan 0.000 0.426 114 G N 1.027 109.628 108.800 -0.333 0.000 2.403 114 G HA2 -0.196 3.767 3.960 0.004 0.000 0.216 114 G HA3 -0.196 3.767 3.960 0.004 0.000 0.216 114 G C 1.503 176.240 174.900 -0.272 0.000 1.154 114 G CA 0.427 45.250 45.100 -0.462 0.000 0.784 114 G HN 0.202 nan 8.290 nan 0.000 0.538 115 L N 1.337 122.420 121.223 -0.233 0.000 2.042 115 L HA 0.085 4.428 4.340 0.004 0.000 0.210 115 L C 3.060 179.707 176.870 -0.373 0.000 1.076 115 L CA 2.075 56.738 54.840 -0.295 0.000 0.749 115 L CB -0.467 41.424 42.059 -0.281 0.000 0.893 115 L HN 0.228 nan 8.230 nan 0.000 0.432 116 A N -1.428 121.251 122.820 -0.236 0.000 1.972 116 A HA -0.232 4.090 4.320 0.004 0.000 0.219 116 A C 2.192 179.749 177.584 -0.045 0.000 1.169 116 A CA 1.570 53.539 52.037 -0.114 0.000 0.635 116 A CB -1.009 17.953 19.000 -0.063 0.000 0.810 116 A HN 0.500 nan 8.150 nan 0.000 0.446 117 F N 0.429 120.201 119.950 -0.297 0.000 2.051 117 F HA -0.258 4.270 4.527 0.002 0.000 0.296 117 F C 2.613 178.261 175.800 -0.253 0.000 1.122 117 F CA 1.684 59.480 58.000 -0.339 0.000 1.201 117 F CB -0.791 37.853 39.000 -0.593 0.000 0.978 117 F HN 0.327 nan 8.300 nan 0.000 0.472 118 C N 0.197 119.494 119.300 -0.005 0.000 2.349 118 C HA -0.308 4.155 4.460 0.004 0.000 0.274 118 C C 2.722 177.856 174.990 0.240 0.000 1.178 118 C CA 1.665 60.743 59.018 0.100 0.000 1.769 118 C CB -1.739 26.105 27.740 0.174 0.000 2.047 118 C HN 0.531 nan 8.230 nan 0.000 0.448 119 H N 0.027 119.192 119.070 0.159 0.000 2.489 119 H HA -0.031 4.527 4.556 0.004 0.000 0.293 119 H C 2.408 177.858 175.328 0.203 0.000 1.066 119 H CA 1.415 57.619 56.048 0.261 0.000 1.305 119 H CB -0.525 29.356 29.762 0.199 0.000 1.386 119 H HN 0.409 nan 8.280 nan 0.000 0.551 120 S N -0.249 115.568 115.700 0.196 0.000 2.527 120 S HA -0.043 4.429 4.470 0.004 0.000 0.222 120 S C 0.532 175.216 174.600 0.140 0.000 0.985 120 S CA 0.343 58.620 58.200 0.127 0.000 0.921 120 S CB 0.056 63.290 63.200 0.057 0.000 0.772 120 S HN 0.497 nan 8.310 nan 0.000 0.529 121 H N 0.806 119.777 119.070 -0.165 0.000 2.475 121 H HA 0.272 4.830 4.556 0.003 0.000 0.276 121 H C 0.324 175.539 175.328 -0.189 0.000 1.126 121 H CA -0.454 55.471 56.048 -0.206 0.000 1.023 121 H CB -0.095 29.520 29.762 -0.246 0.000 1.669 121 H HN 0.212 nan 8.280 nan 0.000 0.573 122 R N -1.668 118.726 120.500 -0.177 0.000 3.502 122 R HA -0.155 4.188 4.340 0.004 0.000 0.266 122 R C -1.344 174.732 176.300 -0.374 0.000 1.077 122 R CA 0.603 56.227 56.100 -0.792 0.000 0.718 122 R CB -3.348 26.367 30.300 -0.974 0.000 1.120 122 R HN 0.087 nan 8.270 nan 0.000 0.457 123 V N 1.097 121.125 119.914 0.189 0.000 2.398 123 V HA 0.428 4.550 4.120 0.004 0.000 0.286 123 V C 0.813 177.274 176.094 0.612 0.000 1.026 123 V CA -0.860 61.665 62.300 0.375 0.000 0.868 123 V CB 1.675 33.689 31.823 0.317 0.000 0.982 123 V HN 0.296 nan 8.190 nan 0.000 0.443 124 L N 4.135 125.667 121.223 0.516 0.000 2.312 124 L HA 0.410 4.752 4.340 0.004 0.000 0.281 124 L C 1.498 178.542 176.870 0.290 0.000 1.070 124 L CA -0.500 54.563 54.840 0.372 0.000 0.805 124 L CB 0.998 43.191 42.059 0.223 0.000 1.174 124 L HN 0.761 nan 8.230 nan 0.000 0.434 125 H N 4.687 123.857 119.070 0.167 0.000 2.307 125 H HA -0.016 4.542 4.556 0.004 0.000 0.303 125 H C 0.699 175.986 175.328 -0.069 0.000 1.073 125 H CA 1.621 57.626 56.048 -0.073 0.000 1.338 125 H CB 0.515 30.153 29.762 -0.207 0.000 1.389 125 H HN 0.614 nan 8.280 nan 0.000 0.503 126 R N -0.210 120.400 120.500 0.183 0.000 3.963 126 R HA -0.197 4.146 4.340 0.004 0.000 0.394 126 R C -0.646 175.720 176.300 0.110 0.000 1.131 126 R CA 1.091 57.262 56.100 0.118 0.000 1.059 126 R CB -1.915 28.430 30.300 0.076 0.000 1.614 126 R HN 0.388 nan 8.270 nan 0.000 0.546 127 D N 0.146 120.713 120.400 0.278 0.000 3.453 127 D HA 0.238 4.880 4.640 0.004 0.000 0.312 127 D C -0.681 175.693 176.300 0.123 0.000 1.349 127 D CA -0.242 53.845 54.000 0.144 0.000 0.739 127 D CB 0.384 41.194 40.800 0.015 0.000 1.312 127 D HN 0.105 nan 8.370 nan 0.000 0.628 128 L N 1.893 123.098 121.223 -0.030 0.000 2.367 128 L HA 0.449 4.791 4.340 0.004 0.000 0.275 128 L C 0.341 176.986 176.870 -0.376 0.000 1.129 128 L CA 0.272 54.946 54.840 -0.276 0.000 0.839 128 L CB 0.582 42.487 42.059 -0.256 0.000 1.133 128 L HN 0.157 nan 8.230 nan 0.000 0.453 129 K N 1.687 121.825 120.400 -0.436 0.000 2.703 129 K HA 0.299 4.621 4.320 0.004 0.000 0.285 129 K C -2.865 173.522 176.600 -0.354 0.000 1.014 129 K CA -1.422 54.458 56.287 -0.679 0.000 0.858 129 K CB 1.003 33.107 32.500 -0.659 0.000 1.467 129 K HN -0.070 nan 8.250 nan 0.000 0.383 130 P HA -0.221 nan 4.420 nan 0.000 0.220 130 P C 0.789 178.031 177.300 -0.097 0.000 1.148 130 P CA 1.162 64.193 63.100 -0.115 0.000 0.803 130 P CB 0.137 31.831 31.700 -0.009 0.000 0.782 131 Q N -1.271 118.471 119.800 -0.097 0.000 2.369 131 Q HA -0.040 4.302 4.340 0.004 0.000 0.206 131 Q C 0.795 176.736 176.000 -0.098 0.000 0.963 131 Q CA 1.132 56.889 55.803 -0.076 0.000 0.894 131 Q CB -1.010 27.692 28.738 -0.060 0.000 0.965 131 Q HN 0.302 nan 8.270 nan 0.000 0.475 132 N N 0.343 118.967 118.700 -0.126 0.000 2.336 132 N HA 0.203 4.946 4.740 0.004 0.000 0.189 132 N C -0.285 175.135 175.510 -0.150 0.000 1.113 132 N CA 0.158 53.133 53.050 -0.126 0.000 0.858 132 N CB 0.562 38.985 38.487 -0.106 0.000 0.970 132 N HN 0.218 nan 8.380 nan 0.000 0.471 133 L N 1.484 122.610 121.223 -0.161 0.000 2.272 133 L HA 0.436 4.778 4.340 0.004 0.000 0.289 133 L C -0.428 176.329 176.870 -0.188 0.000 1.032 133 L CA -0.517 54.213 54.840 -0.184 0.000 0.810 133 L CB 1.237 43.180 42.059 -0.194 0.000 1.205 133 L HN -0.206 nan 8.230 nan 0.000 0.422 134 L N 5.241 126.345 121.223 -0.199 0.000 2.331 134 L HA 0.642 4.984 4.340 0.004 0.000 0.275 134 L C -0.165 176.541 176.870 -0.274 0.000 1.022 134 L CA -0.666 54.047 54.840 -0.212 0.000 0.812 134 L CB 1.876 43.822 42.059 -0.187 0.000 1.257 134 L HN 0.528 nan 8.230 nan 0.000 0.435 135 I N -0.066 120.336 120.570 -0.279 0.000 2.608 135 I HA 0.628 4.801 4.170 0.004 0.000 0.295 135 I C -1.127 174.848 176.117 -0.236 0.000 1.049 135 I CA -0.631 60.473 61.300 -0.326 0.000 1.063 135 I CB 2.092 39.822 38.000 -0.449 0.000 1.248 135 I HN 0.657 nan 8.210 nan 0.000 0.424 136 N N 2.339 120.899 118.700 -0.235 0.000 2.457 136 N HA 0.351 5.094 4.740 0.004 0.000 0.290 136 N C 0.523 175.823 175.510 -0.349 0.000 1.232 136 N CA -0.199 52.647 53.050 -0.340 0.000 0.852 136 N CB 1.320 39.648 38.487 -0.265 0.000 1.313 136 N HN 0.750 nan 8.380 nan 0.000 0.522 137 T N -2.901 111.324 114.554 -0.547 0.000 2.995 137 T HA -0.100 4.252 4.350 0.004 0.000 0.269 137 T C 0.753 175.345 174.700 -0.180 0.000 1.091 137 T CA 0.868 62.778 62.100 -0.317 0.000 1.128 137 T CB -0.396 68.289 68.868 -0.306 0.000 0.891 137 T HN 0.709 nan 8.240 nan 0.000 0.492 138 E N 1.464 121.561 120.200 -0.171 0.000 2.445 138 E HA 0.294 4.646 4.350 0.004 0.000 0.189 138 E C 1.489 178.057 176.600 -0.053 0.000 1.069 138 E CA 0.396 56.740 56.400 -0.092 0.000 0.871 138 E CB -0.382 29.274 29.700 -0.072 0.000 0.991 138 E HN 0.665 nan 8.360 nan 0.000 0.481 139 G N 0.698 109.474 108.800 -0.040 0.000 2.179 139 G HA2 -0.219 3.743 3.960 0.004 0.000 0.220 139 G HA3 -0.219 3.743 3.960 0.004 0.000 0.220 139 G C 0.379 175.353 174.900 0.124 0.000 0.990 139 G CA -0.114 45.007 45.100 0.036 0.000 0.646 139 G HN 0.652 nan 8.290 nan 0.000 0.517 140 A N -0.210 122.627 122.820 0.029 0.000 2.302 140 A HA 0.843 5.165 4.320 0.004 0.000 0.285 140 A C -0.055 177.467 177.584 -0.103 0.000 1.105 140 A CA -0.122 51.914 52.037 -0.002 0.000 0.816 140 A CB 0.985 19.954 19.000 -0.051 0.000 1.067 140 A HN 1.191 nan 8.150 nan 0.000 0.489 141 I N 0.701 121.186 120.570 -0.141 0.000 2.582 141 I HA 0.462 4.635 4.170 0.004 0.000 0.292 141 I C -0.978 175.032 176.117 -0.179 0.000 1.066 141 I CA -0.577 60.538 61.300 -0.308 0.000 1.053 141 I CB 1.705 39.363 38.000 -0.570 0.000 1.241 141 I HN 0.663 nan 8.210 nan 0.000 0.421 142 K N 7.887 128.179 120.400 -0.179 0.000 2.443 142 K HA 0.496 4.818 4.320 0.004 0.000 0.252 142 K C -1.374 175.168 176.600 -0.095 0.000 0.933 142 K CA -0.814 55.413 56.287 -0.099 0.000 0.792 142 K CB 2.533 34.992 32.500 -0.068 0.000 1.185 142 K HN 0.492 nan 8.250 nan 0.000 0.425 143 L N 2.050 123.245 121.223 -0.046 0.000 2.410 143 L HA 0.428 4.770 4.340 0.004 0.000 0.273 143 L C 0.377 177.313 176.870 0.110 0.000 1.152 143 L CA -0.135 54.680 54.840 -0.042 0.000 0.855 143 L CB 0.484 42.519 42.059 -0.040 0.000 1.129 143 L HN 0.721 nan 8.230 nan 0.000 0.463 144 A N 1.712 124.559 122.820 0.045 0.000 2.443 144 A HA 0.624 4.946 4.320 0.004 0.000 0.278 144 A C -0.572 177.083 177.584 0.118 0.000 1.252 144 A CA -0.455 51.645 52.037 0.106 0.000 0.816 144 A CB 1.061 20.008 19.000 -0.088 0.000 1.369 144 A HN 0.724 nan 8.150 nan 0.000 0.446 145 D N -1.866 118.571 120.400 0.061 0.000 3.908 145 D HA -0.153 4.489 4.640 0.004 0.000 0.237 145 D C -0.771 175.480 176.300 -0.081 0.000 1.091 145 D CA 0.745 54.748 54.000 0.004 0.000 1.147 145 D CB -1.128 39.637 40.800 -0.058 0.000 0.857 145 D HN 0.423 nan 8.370 nan 0.000 0.410 146 F N 0.603 120.509 119.950 -0.074 0.000 2.647 146 F HA 0.364 4.894 4.527 0.004 0.000 0.300 146 F C 2.206 177.937 175.800 -0.116 0.000 1.106 146 F CA 0.236 58.152 58.000 -0.141 0.000 1.313 146 F CB 0.625 39.615 39.000 -0.018 0.000 1.007 146 F HN 0.397 nan 8.300 nan 0.000 0.536 147 G N -0.003 108.807 108.800 0.017 0.000 2.448 147 G HA2 -0.194 3.769 3.960 0.004 0.000 0.219 147 G HA3 -0.194 3.769 3.960 0.004 0.000 0.219 147 G C 1.456 176.333 174.900 -0.038 0.000 1.127 147 G CA 0.660 45.762 45.100 0.003 0.000 0.766 147 G HN 0.382 nan 8.290 nan 0.000 0.552 148 L N 0.516 121.669 121.223 -0.116 0.000 2.667 148 L HA 0.433 4.776 4.340 0.004 0.000 0.232 148 L C 1.555 178.364 176.870 -0.102 0.000 1.138 148 L CA -0.503 54.279 54.840 -0.096 0.000 0.921 148 L CB 0.241 42.243 42.059 -0.095 0.000 1.180 148 L HN 0.219 nan 8.230 nan 0.000 0.487 149 A N 1.147 123.892 122.820 -0.126 0.000 2.313 149 A HA 0.655 4.977 4.320 0.004 0.000 0.261 149 A C 0.108 177.713 177.584 0.036 0.000 1.090 149 A CA -0.174 51.831 52.037 -0.053 0.000 0.807 149 A CB 0.540 19.565 19.000 0.042 0.000 1.055 149 A HN 0.407 nan 8.150 nan 0.000 0.492 150 R N -0.533 120.010 120.500 0.070 0.000 2.594 150 R HA 0.600 4.942 4.340 0.004 0.000 0.265 150 R C -0.859 175.463 176.300 0.037 0.000 1.070 150 R CA 0.125 56.232 56.100 0.012 0.000 0.909 150 R CB 0.924 31.174 30.300 -0.084 0.000 1.243 150 R HN 1.206 nan 8.270 nan 0.000 0.455 151 A N 4.063 126.872 122.820 -0.018 0.000 2.491 151 A HA 0.441 4.764 4.320 0.004 0.000 0.261 151 A C -0.265 177.254 177.584 -0.108 0.000 1.101 151 A CA -0.311 51.692 52.037 -0.057 0.000 0.772 151 A CB -0.574 18.377 19.000 -0.082 0.000 1.043 151 A HN 0.606 nan 8.150 nan 0.000 0.501 152 F N 1.918 121.795 119.950 -0.123 0.000 2.452 152 F HA 0.898 5.428 4.527 0.004 0.000 0.353 152 F C 0.534 176.359 175.800 0.041 0.000 1.089 152 F CA -0.811 57.128 58.000 -0.102 0.000 1.080 152 F CB 0.656 39.656 39.000 0.000 0.000 1.399 152 F HN 0.633 nan 8.300 nan 0.000 0.492 153 G N -0.539 108.472 108.800 0.351 0.000 2.569 153 G HA2 0.595 4.557 3.960 0.004 0.000 0.300 153 G HA3 0.595 4.557 3.960 0.004 0.000 0.300 153 G C -2.182 172.872 174.900 0.257 0.000 1.269 153 G CA -1.044 44.165 45.100 0.182 0.000 0.959 153 G HN 0.656 nan 8.290 nan 0.000 0.478 154 V N 2.706 122.693 119.914 0.122 0.000 2.378 154 V HA 0.431 4.553 4.120 0.004 0.000 0.288 154 V C -1.327 174.799 176.094 0.052 0.000 1.016 154 V CA -0.979 61.389 62.300 0.114 0.000 0.840 154 V CB 1.021 32.895 31.823 0.085 0.000 0.994 154 V HN 0.819 nan 8.190 nan 0.000 0.431 155 P HA 0.438 nan 4.420 nan 0.000 0.277 155 P C -0.303 177.023 177.300 0.044 0.000 1.276 155 P CA -0.305 62.804 63.100 0.015 0.000 0.788 155 P CB 0.696 32.352 31.700 -0.074 0.000 1.114 156 V N -1.887 118.035 119.914 0.013 0.000 3.133 156 V HA 0.475 4.597 4.120 0.004 0.000 0.305 156 V C 0.485 176.530 176.094 -0.082 0.000 1.084 156 V CA -0.620 61.697 62.300 0.028 0.000 1.089 156 V CB 0.258 32.056 31.823 -0.041 0.000 1.073 156 V HN 0.797 nan 8.190 nan 0.000 0.477 157 R N -0.081 120.273 120.500 -0.243 0.000 2.674 157 R HA 0.474 4.816 4.340 0.004 0.000 0.270 157 R C -0.309 175.702 176.300 -0.482 0.000 1.492 157 R CA 0.174 56.183 56.100 -0.151 0.000 1.624 157 R CB -0.319 29.985 30.300 0.006 0.000 1.307 157 R HN 0.900 nan 8.270 nan 0.000 0.683 158 T N 1.641 115.812 114.554 -0.639 0.000 2.553 158 T HA -0.200 4.153 4.350 0.004 0.000 0.502 158 T C -0.785 173.662 174.700 -0.423 0.000 0.809 158 T CA 1.043 62.806 62.100 -0.562 0.000 2.657 158 T CB -1.209 67.452 68.868 -0.346 0.000 1.692 158 T HN 0.435 nan 8.240 nan 0.000 0.515 162 E N 2.017 122.156 120.200 -0.102 0.000 1.775 162 E HA 0.481 4.833 4.350 0.004 0.000 0.266 162 E C -0.988 175.566 176.600 -0.077 0.000 1.191 162 E CA 0.126 56.383 56.400 -0.237 0.000 1.048 162 E CB 0.743 30.347 29.700 -0.160 0.000 1.081 162 E HN 0.166 nan 8.360 nan 0.000 0.434 163 V N 2.243 122.118 119.914 -0.065 0.000 2.851 163 V HA 0.302 4.425 4.120 0.004 0.000 0.307 163 V C -1.060 175.015 176.094 -0.032 0.000 1.129 163 V CA -0.955 61.331 62.300 -0.024 0.000 0.932 163 V CB 2.219 34.054 31.823 0.021 0.000 1.024 163 V HN 0.328 nan 8.190 nan 0.000 0.426 164 V N 3.821 123.738 119.914 0.005 0.000 3.456 164 V HA -0.229 3.894 4.120 0.004 0.000 0.495 164 V C 1.437 177.576 176.094 0.074 0.000 0.682 164 V CA 0.995 63.328 62.300 0.055 0.000 2.042 164 V CB -1.344 30.525 31.823 0.077 0.000 2.479 164 V HN 1.094 nan 8.190 nan 0.000 0.506 165 T N 2.535 117.151 114.554 0.103 0.000 2.564 165 T HA -0.236 4.117 4.350 0.004 0.000 0.264 165 T C 1.305 176.031 174.700 0.043 0.000 1.100 165 T CA 3.243 65.389 62.100 0.077 0.000 1.171 165 T CB -0.181 68.751 68.868 0.106 0.000 0.863 165 T HN 1.327 nan 8.240 nan 0.000 0.430 166 L N -3.762 117.537 121.223 0.127 0.000 1.573 166 L HA 0.191 4.534 4.340 0.004 0.000 0.168 166 L C -0.053 176.965 176.870 0.247 0.000 1.289 166 L CA 0.277 55.190 54.840 0.122 0.000 1.288 166 L CB -0.798 41.297 42.059 0.059 0.000 2.596 166 L HN 0.226 nan 8.230 nan 0.000 0.490 167 W N 0.286 121.547 121.300 -0.065 0.000 2.825 167 W HA 0.120 4.782 4.660 0.004 0.000 0.243 167 W C 1.103 177.386 176.519 -0.394 0.000 1.293 167 W CA 0.830 57.990 57.345 -0.308 0.000 1.403 167 W CB -0.569 28.535 29.460 -0.592 0.000 1.134 167 W HN 0.331 nan 8.180 nan 0.000 0.666 168 Y N -1.295 119.239 120.300 0.390 0.000 2.527 168 Y HA 0.252 4.804 4.550 0.004 0.000 0.247 168 Y C 1.201 177.346 175.900 0.408 0.000 1.138 168 Y CA -0.818 57.505 58.100 0.373 0.000 1.228 168 Y CB -0.122 38.482 38.460 0.240 0.000 1.252 168 Y HN -0.354 nan 8.280 nan 0.000 0.531 169 R N 1.821 122.537 120.500 0.360 0.000 2.308 169 R HA 0.623 4.965 4.340 0.004 0.000 0.305 169 R C 0.057 176.316 176.300 -0.067 0.000 1.053 169 R CA -0.229 55.962 56.100 0.152 0.000 0.957 169 R CB 0.599 30.941 30.300 0.071 0.000 1.022 169 R HN 0.166 nan 8.270 nan 0.000 0.461 170 A N 6.176 128.813 122.820 -0.306 0.000 2.386 170 A HA 0.244 4.566 4.320 0.004 0.000 0.248 170 A C -1.563 175.655 177.584 -0.610 0.000 1.082 170 A CA -1.365 50.097 52.037 -0.959 0.000 0.789 170 A CB 0.178 18.826 19.000 -0.586 0.000 1.025 170 A HN 0.754 nan 8.150 nan 0.000 0.490 171 P HA -0.233 nan 4.420 nan 0.000 0.216 171 P C 1.057 178.401 177.300 0.073 0.000 1.150 171 P CA 1.692 64.688 63.100 -0.172 0.000 0.837 171 P CB 0.017 31.757 31.700 0.067 0.000 0.786 172 E N 0.708 120.953 120.200 0.076 0.000 2.204 172 E HA -0.148 4.204 4.350 0.004 0.000 0.195 172 E C 2.087 178.745 176.600 0.095 0.000 0.990 172 E CA 1.047 57.590 56.400 0.239 0.000 0.821 172 E CB -1.226 28.639 29.700 0.273 0.000 0.750 172 E HN 0.328 nan 8.360 nan 0.000 0.477 173 I N 0.876 121.435 120.570 -0.018 0.000 2.333 173 I HA -0.181 3.992 4.170 0.004 0.000 0.246 173 I C 2.694 178.848 176.117 0.062 0.000 1.106 173 I CA 0.540 61.834 61.300 -0.010 0.000 1.411 173 I CB -0.265 37.673 38.000 -0.104 0.000 1.082 173 I HN -0.015 nan 8.210 nan 0.000 0.420 174 L N 0.387 121.625 121.223 0.025 0.000 2.043 174 L HA -0.225 4.118 4.340 0.004 0.000 0.212 174 L C 2.267 179.187 176.870 0.084 0.000 1.075 174 L CA 1.502 56.365 54.840 0.038 0.000 0.752 174 L CB -0.406 41.639 42.059 -0.024 0.000 0.891 174 L HN 0.297 nan 8.230 nan 0.000 0.432 175 L N -0.582 120.708 121.223 0.111 0.000 2.591 175 L HA 0.130 4.473 4.340 0.004 0.000 0.228 175 L C 1.221 178.129 176.870 0.062 0.000 1.133 175 L CA 0.380 55.303 54.840 0.138 0.000 0.880 175 L CB -0.363 41.795 42.059 0.165 0.000 1.033 175 L HN 0.493 nan 8.230 nan 0.000 0.450 176 G N 0.168 108.969 108.800 0.002 0.000 2.225 176 G HA2 -0.309 3.653 3.960 0.004 0.000 0.264 176 G HA3 -0.309 3.653 3.960 0.004 0.000 0.264 176 G C 0.373 175.215 174.900 -0.096 0.000 1.060 176 G CA 0.156 45.177 45.100 -0.133 0.000 0.833 176 G HN 0.358 nan 8.290 nan 0.000 0.498 177 C N -0.712 118.581 119.300 -0.012 0.000 2.746 177 C HA 0.328 4.790 4.460 0.004 0.000 0.403 177 C C 2.213 177.160 174.990 -0.071 0.000 1.270 177 C CA 1.170 60.196 59.018 0.013 0.000 1.978 177 C CB 0.540 28.360 27.740 0.134 0.000 2.724 177 C HN 0.683 nan 8.230 nan 0.000 0.678 178 K N 0.906 121.204 120.400 -0.170 0.000 2.356 178 K HA 0.152 4.474 4.320 0.004 0.000 0.195 178 K C -0.679 175.457 176.600 -0.772 0.000 1.037 178 K CA 0.776 56.768 56.287 -0.492 0.000 1.014 178 K CB 0.149 32.246 32.500 -0.671 0.000 0.815 178 K HN 0.728 nan 8.250 nan 0.000 0.507 179 Y N -0.305 119.980 120.300 -0.024 0.000 2.499 179 Y HA 0.343 4.895 4.550 0.004 0.000 0.347 179 Y C -1.030 174.889 175.900 0.032 0.000 0.987 179 Y CA -1.338 56.695 58.100 -0.111 0.000 1.044 179 Y CB 1.771 40.175 38.460 -0.092 0.000 1.245 179 Y HN -0.019 nan 8.280 nan 0.000 0.461 180 Y N -1.055 119.311 120.300 0.111 0.000 2.409 180 Y HA 0.652 5.204 4.550 0.004 0.000 0.321 180 Y C -0.881 175.031 175.900 0.021 0.000 1.209 180 Y CA -1.077 57.061 58.100 0.064 0.000 1.086 180 Y CB 0.943 39.438 38.460 0.059 0.000 1.320 180 Y HN 0.543 nan 8.280 nan 0.000 0.440 181 S N 0.695 116.460 115.700 0.108 0.000 3.362 181 S HA 0.359 4.831 4.470 0.004 0.000 0.235 181 S C 1.132 175.636 174.600 -0.160 0.000 1.026 181 S CA 0.127 58.242 58.200 -0.142 0.000 1.257 181 S CB 0.338 63.407 63.200 -0.218 0.000 1.187 181 S HN 1.099 nan 8.310 nan 0.000 0.660 182 T N 0.419 114.739 114.554 -0.390 0.000 3.098 182 T HA 0.136 4.489 4.350 0.004 0.000 0.266 182 T C 1.618 176.226 174.700 -0.153 0.000 1.145 182 T CA 1.095 62.885 62.100 -0.518 0.000 1.092 182 T CB -0.657 67.795 68.868 -0.695 0.000 0.908 182 T HN 0.596 nan 8.240 nan 0.000 0.526 183 A N 2.010 124.813 122.820 -0.029 0.000 1.969 183 A HA 0.102 4.425 4.320 0.004 0.000 0.218 183 A C 2.661 180.332 177.584 0.146 0.000 1.169 183 A CA 1.407 53.488 52.037 0.073 0.000 0.635 183 A CB -1.033 18.002 19.000 0.059 0.000 0.810 183 A HN 0.731 nan 8.150 nan 0.000 0.445 184 V N -1.581 118.403 119.914 0.117 0.000 2.392 184 V HA -0.258 3.865 4.120 0.004 0.000 0.249 184 V C 1.692 177.909 176.094 0.204 0.000 1.059 184 V CA 2.495 64.871 62.300 0.127 0.000 1.051 184 V CB -0.902 30.925 31.823 0.007 0.000 0.658 184 V HN 0.418 nan 8.190 nan 0.000 0.455 185 D N 0.563 121.089 120.400 0.211 0.000 2.149 185 D HA -0.035 4.608 4.640 0.004 0.000 0.201 185 D C 2.291 178.722 176.300 0.219 0.000 0.972 185 D CA 1.470 55.611 54.000 0.234 0.000 0.835 185 D CB -0.118 40.882 40.800 0.333 0.000 0.966 185 D HN 0.435 nan 8.370 nan 0.000 0.476 186 I N 0.463 121.177 120.570 0.241 0.000 2.208 186 I HA -0.245 3.928 4.170 0.004 0.000 0.245 186 I C 2.466 178.719 176.117 0.227 0.000 1.097 186 I CA 0.888 62.309 61.300 0.201 0.000 1.363 186 I CB -1.027 37.085 38.000 0.187 0.000 1.051 186 I HN 0.282 nan 8.210 nan 0.000 0.413 187 W N 2.283 123.643 121.300 0.101 0.000 2.335 187 W HA -0.254 4.408 4.660 0.004 0.000 0.311 187 W C 2.655 179.271 176.519 0.162 0.000 1.213 187 W CA 2.030 59.445 57.345 0.118 0.000 1.274 187 W CB -0.253 29.268 29.460 0.103 0.000 1.148 187 W HN 0.116 nan 8.180 nan 0.000 0.498 188 S N 1.005 116.926 115.700 0.369 0.000 2.365 188 S HA -0.223 4.249 4.470 0.004 0.000 0.225 188 S C 1.724 176.418 174.600 0.157 0.000 1.039 188 S CA 1.404 59.785 58.200 0.301 0.000 1.033 188 S CB -0.862 62.470 63.200 0.221 0.000 0.887 188 S HN 0.132 nan 8.310 nan 0.000 0.447 189 L N 1.618 122.899 121.223 0.097 0.000 2.191 189 L HA -0.026 4.316 4.340 0.004 0.000 0.212 189 L C 2.290 179.207 176.870 0.078 0.000 1.103 189 L CA 1.577 56.455 54.840 0.062 0.000 0.769 189 L CB -1.897 40.187 42.059 0.042 0.000 0.908 189 L HN 0.395 nan 8.230 nan 0.000 0.438 190 G N -1.588 107.217 108.800 0.009 0.000 2.424 190 G HA2 -0.218 3.744 3.960 0.004 0.000 0.214 190 G HA3 -0.218 3.744 3.960 0.004 0.000 0.214 190 G C 1.761 176.607 174.900 -0.090 0.000 1.202 190 G CA 0.763 45.836 45.100 -0.046 0.000 0.793 190 G HN 0.439 nan 8.290 nan 0.000 0.534 191 C N 0.909 120.120 119.300 -0.148 0.000 2.392 191 C HA -0.127 4.335 4.460 0.004 0.000 0.276 191 C C 2.786 177.823 174.990 0.079 0.000 1.212 191 C CA 0.436 59.416 59.018 -0.063 0.000 1.791 191 C CB -0.898 26.950 27.740 0.179 0.000 2.063 191 C HN 0.394 nan 8.230 nan 0.000 0.481 192 I N 0.030 120.688 120.570 0.146 0.000 2.163 192 I HA -0.137 4.036 4.170 0.004 0.000 0.240 192 I C 2.383 178.593 176.117 0.155 0.000 1.081 192 I CA 1.674 63.061 61.300 0.146 0.000 1.353 192 I CB -1.567 36.487 38.000 0.091 0.000 1.054 192 I HN 0.282 nan 8.210 nan 0.000 0.407 193 F N 2.497 122.439 119.950 -0.014 0.000 2.091 193 F HA -0.220 4.310 4.527 0.005 0.000 0.299 193 F C 2.484 178.245 175.800 -0.064 0.000 1.103 193 F CA 1.476 59.463 58.000 -0.021 0.000 1.228 193 F CB -0.739 38.225 39.000 -0.060 0.000 0.984 193 F HN 0.043 nan 8.300 nan 0.000 0.477 194 A N -0.176 122.477 122.820 -0.279 0.000 1.902 194 A HA -0.227 4.096 4.320 0.004 0.000 0.217 194 A C 2.282 179.701 177.584 -0.274 0.000 1.181 194 A CA 1.688 53.463 52.037 -0.436 0.000 0.623 194 A CB -1.039 17.675 19.000 -0.476 0.000 0.818 194 A HN 0.567 nan 8.150 nan 0.000 0.443 195 E N -0.800 119.317 120.200 -0.139 0.000 2.150 195 E HA -0.137 4.216 4.350 0.004 0.000 0.193 195 E C 2.000 178.586 176.600 -0.024 0.000 0.985 195 E CA 1.012 57.369 56.400 -0.071 0.000 0.814 195 E CB -0.164 29.563 29.700 0.045 0.000 0.752 195 E HN 0.670 nan 8.360 nan 0.000 0.466 196 M N -0.292 119.323 119.600 0.024 0.000 2.132 196 M HA -0.148 4.335 4.480 0.004 0.000 0.263 196 M C 2.236 178.541 176.300 0.008 0.000 1.065 196 M CA 0.940 56.286 55.300 0.076 0.000 1.122 196 M CB 0.045 32.757 32.600 0.186 0.000 1.365 196 M HN 0.069 nan 8.290 nan 0.000 0.411 197 V N 0.217 120.087 119.914 -0.075 0.000 2.237 197 V HA -0.250 3.873 4.120 0.004 0.000 0.245 197 V C 2.539 178.560 176.094 -0.121 0.000 1.046 197 V CA 2.459 64.687 62.300 -0.120 0.000 1.007 197 V CB -1.245 30.422 31.823 -0.259 0.000 0.638 197 V HN 0.635 nan 8.190 nan 0.000 0.445 198 T N -3.521 110.938 114.554 -0.158 0.000 3.051 198 T HA 0.083 4.435 4.350 0.004 0.000 0.255 198 T C 1.298 175.927 174.700 -0.118 0.000 1.085 198 T CA 0.602 62.611 62.100 -0.152 0.000 1.109 198 T CB 0.071 68.817 68.868 -0.203 0.000 0.921 198 T HN 0.457 nan 8.240 nan 0.000 0.488 199 R N -0.143 120.299 120.500 -0.097 0.000 3.785 199 R HA -0.113 4.229 4.340 0.004 0.000 0.476 199 R C -0.358 175.898 176.300 -0.073 0.000 0.905 199 R CA 1.098 57.157 56.100 -0.067 0.000 1.412 199 R CB -1.314 28.947 30.300 -0.065 0.000 2.077 199 R HN 0.389 nan 8.270 nan 0.000 0.504 200 R N 1.202 121.633 120.500 -0.115 0.000 2.532 200 R HA 0.656 4.998 4.340 0.004 0.000 0.272 200 R C 0.288 176.485 176.300 -0.170 0.000 1.032 200 R CA 0.054 56.070 56.100 -0.140 0.000 1.089 200 R CB 0.555 30.748 30.300 -0.179 0.000 1.098 200 R HN 0.155 nan 8.270 nan 0.000 0.526 201 A N 1.911 124.611 122.820 -0.201 0.000 2.477 201 A HA 0.068 4.390 4.320 0.004 0.000 0.246 201 A C 1.273 178.607 177.584 -0.417 0.000 1.078 201 A CA -0.448 51.432 52.037 -0.262 0.000 0.770 201 A CB 0.209 18.986 19.000 -0.371 0.000 1.011 201 A HN 0.722 nan 8.150 nan 0.000 0.494 202 L N 1.798 122.729 121.223 -0.487 0.000 2.079 202 L HA 0.035 4.377 4.340 0.004 0.000 0.210 202 L C -0.066 176.230 176.870 -0.958 0.000 1.081 202 L CA 1.981 56.337 54.840 -0.805 0.000 0.752 202 L CB -0.376 41.069 42.059 -1.022 0.000 0.896 202 L HN 0.605 nan 8.230 nan 0.000 0.433 203 F N 0.097 119.811 119.950 -0.393 0.000 2.872 203 F HA 0.383 4.912 4.527 0.004 0.000 0.365 203 F C -2.210 173.164 175.800 -0.709 0.000 1.296 203 F CA -2.549 55.212 58.000 -0.400 0.000 1.199 203 F CB 0.435 39.312 39.000 -0.205 0.000 1.687 203 F HN -0.045 nan 8.300 nan 0.000 0.604 204 P HA 0.201 nan 4.420 nan 0.000 0.214 204 P C 0.688 177.576 177.300 -0.685 0.000 1.826 204 P CA 0.138 62.293 63.100 -1.574 0.000 0.977 204 P CB 0.424 31.299 31.700 -1.374 0.000 1.930 205 G N 1.588 110.206 108.800 -0.303 0.000 2.594 205 G HA2 0.160 4.122 3.960 0.004 0.000 0.243 205 G HA3 0.160 4.122 3.960 0.004 0.000 0.243 205 G C 0.378 175.409 174.900 0.218 0.000 1.229 205 G CA -0.375 44.718 45.100 -0.011 0.000 0.843 205 G HN 0.290 nan 8.290 nan 0.000 0.578 206 D N -2.343 118.125 120.400 0.114 0.000 2.441 206 D HA 0.153 4.796 4.640 0.004 0.000 0.210 206 D C 1.028 177.359 176.300 0.052 0.000 1.102 206 D CA 0.469 54.542 54.000 0.123 0.000 0.840 206 D CB 0.510 41.361 40.800 0.085 0.000 0.990 206 D HN 0.481 nan 8.370 nan 0.000 0.505 207 S N -1.301 114.404 115.700 0.009 0.000 2.720 207 S HA 0.363 4.835 4.470 0.004 0.000 0.287 207 S C 0.562 175.128 174.600 -0.057 0.000 1.168 207 S CA -0.864 57.319 58.200 -0.028 0.000 0.832 207 S CB 1.672 64.838 63.200 -0.056 0.000 1.166 207 S HN -0.098 nan 8.310 nan 0.000 0.493 208 E N -0.275 119.883 120.200 -0.070 0.000 2.106 208 E HA -0.076 4.277 4.350 0.004 0.000 0.192 208 E C 1.549 178.036 176.600 -0.189 0.000 0.984 208 E CA 1.134 57.481 56.400 -0.089 0.000 0.806 208 E CB -0.231 29.439 29.700 -0.050 0.000 0.750 208 E HN 0.570 nan 8.360 nan 0.000 0.458 209 I N 1.166 121.584 120.570 -0.253 0.000 2.406 209 I HA -0.188 3.985 4.170 0.004 0.000 0.249 209 I C 1.812 177.534 176.117 -0.658 0.000 1.122 209 I CA 1.172 62.172 61.300 -0.499 0.000 1.431 209 I CB 0.044 37.737 38.000 -0.511 0.000 1.087 209 I HN -0.036 nan 8.210 nan 0.000 0.424 210 D N -0.225 119.939 120.400 -0.394 0.000 2.103 210 D HA -0.317 4.326 4.640 0.004 0.000 0.190 210 D C 2.157 178.327 176.300 -0.217 0.000 0.997 210 D CA 1.590 55.440 54.000 -0.249 0.000 0.833 210 D CB -0.076 40.655 40.800 -0.115 0.000 0.961 210 D HN 0.245 nan 8.370 nan 0.000 0.447 211 Q N 0.011 119.705 119.800 -0.177 0.000 2.118 211 Q HA -0.179 4.164 4.340 0.004 0.000 0.211 211 Q C 2.224 178.045 176.000 -0.299 0.000 0.998 211 Q CA 1.492 57.197 55.803 -0.164 0.000 0.872 211 Q CB -0.581 28.108 28.738 -0.082 0.000 0.925 211 Q HN 0.444 nan 8.270 nan 0.000 0.414 212 L N -1.061 119.913 121.223 -0.414 0.000 1.994 212 L HA -0.168 4.175 4.340 0.004 0.000 0.208 212 L C 2.132 178.486 176.870 -0.860 0.000 1.071 212 L CA 1.042 55.464 54.840 -0.698 0.000 0.745 212 L CB -0.441 41.130 42.059 -0.814 0.000 0.892 212 L HN 0.283 nan 8.230 nan 0.000 0.431 213 F N 0.308 119.818 119.950 -0.732 0.000 2.216 213 F HA -0.188 4.341 4.527 0.004 0.000 0.300 213 F C 2.709 178.235 175.800 -0.457 0.000 1.085 213 F CA 1.106 58.825 58.000 -0.467 0.000 1.326 213 F CB -0.930 37.982 39.000 -0.147 0.000 1.027 213 F HN 0.034 nan 8.300 nan 0.000 0.497 214 R N 0.031 120.422 120.500 -0.183 0.000 2.075 214 R HA -0.107 4.235 4.340 0.004 0.000 0.232 214 R C 2.298 178.494 176.300 -0.174 0.000 1.126 214 R CA 1.271 57.275 56.100 -0.159 0.000 0.963 214 R CB -0.412 29.841 30.300 -0.078 0.000 0.858 214 R HN 0.246 nan 8.270 nan 0.000 0.435 215 I N 0.099 120.408 120.570 -0.436 0.000 2.179 215 I HA -0.294 3.878 4.170 0.004 0.000 0.242 215 I C 1.789 178.010 176.117 0.174 0.000 1.088 215 I CA 1.214 62.254 61.300 -0.433 0.000 1.357 215 I CB -0.336 37.432 38.000 -0.387 0.000 1.051 215 I HN 0.050 nan 8.210 nan 0.000 0.409 216 F N 1.333 121.320 119.950 0.062 0.000 2.075 216 F HA -0.156 4.373 4.527 0.004 0.000 0.297 216 F C 2.721 178.553 175.800 0.053 0.000 1.113 216 F CA 1.216 59.334 58.000 0.196 0.000 1.218 216 F CB -1.388 37.806 39.000 0.324 0.000 0.984 216 F HN -0.024 nan 8.300 nan 0.000 0.472 217 R N -0.530 119.830 120.500 -0.234 0.000 2.139 217 R HA -0.155 4.188 4.340 0.004 0.000 0.243 217 R C 1.958 178.199 176.300 -0.097 0.000 1.145 217 R CA 2.032 57.806 56.100 -0.544 0.000 0.976 217 R CB -0.714 29.108 30.300 -0.797 0.000 0.866 217 R HN 0.288 nan 8.270 nan 0.000 0.449 218 T N 0.010 114.603 114.554 0.064 0.000 2.976 218 T HA 0.091 4.443 4.350 0.004 0.000 0.257 218 T C 1.478 176.332 174.700 0.256 0.000 1.051 218 T CA 0.666 62.855 62.100 0.149 0.000 1.141 218 T CB 0.234 69.251 68.868 0.248 0.000 0.881 218 T HN 0.092 nan 8.240 nan 0.000 0.461 219 L N 0.378 121.798 121.223 0.328 0.000 2.766 219 L HA 0.463 4.805 4.340 0.004 0.000 0.242 219 L C 0.927 178.032 176.870 0.392 0.000 1.136 219 L CA -0.271 54.779 54.840 0.350 0.000 0.933 219 L CB 0.289 42.498 42.059 0.249 0.000 1.241 219 L HN 0.386 nan 8.230 nan 0.000 0.522 220 G N 0.090 109.114 108.800 0.374 0.000 2.777 220 G HA2 -0.193 3.769 3.960 0.004 0.000 0.686 220 G HA3 -0.193 3.769 3.960 0.004 0.000 0.686 220 G C -0.259 174.817 174.900 0.293 0.000 1.177 220 G CA -0.724 44.566 45.100 0.317 0.000 0.775 220 G HN -0.072 nan 8.290 nan 0.000 0.613 221 T N 5.119 119.754 114.554 0.136 0.000 2.834 221 T HA 0.508 4.860 4.350 0.004 0.000 0.298 221 T C -1.238 173.306 174.700 -0.261 0.000 0.966 221 T CA 0.051 62.012 62.100 -0.232 0.000 1.141 221 T CB 1.239 69.960 68.868 -0.245 0.000 0.905 221 T HN 0.658 nan 8.240 nan 0.000 0.535 222 P HA 0.393 nan 4.420 nan 0.000 0.277 222 P C -1.032 176.135 177.300 -0.221 0.000 1.240 222 P CA -0.509 62.363 63.100 -0.380 0.000 0.798 222 P CB 0.900 32.203 31.700 -0.662 0.000 0.979 223 D N -0.744 119.586 120.400 -0.118 0.000 2.732 223 D HA 0.161 4.803 4.640 0.004 0.000 0.292 223 D C 0.754 177.002 176.300 -0.088 0.000 1.135 223 D CA -0.647 53.288 54.000 -0.109 0.000 1.071 223 D CB 0.219 40.988 40.800 -0.051 0.000 1.457 223 D HN 0.145 nan 8.370 nan 0.000 0.547 224 E N -0.550 119.594 120.200 -0.094 0.000 2.333 224 E HA -0.045 4.307 4.350 0.004 0.000 0.198 224 E C 1.837 178.446 176.600 0.015 0.000 1.007 224 E CA 0.534 56.897 56.400 -0.061 0.000 0.845 224 E CB 0.055 29.713 29.700 -0.070 0.000 0.766 224 E HN 0.332 nan 8.360 nan 0.000 0.507 225 V N 0.173 120.104 119.914 0.029 0.000 2.346 225 V HA -0.115 4.008 4.120 0.004 0.000 0.244 225 V C 2.276 178.432 176.094 0.104 0.000 1.037 225 V CA 1.029 63.362 62.300 0.055 0.000 1.029 225 V CB -0.199 31.648 31.823 0.041 0.000 0.663 225 V HN 0.074 nan 8.190 nan 0.000 0.454 226 V N -1.402 118.588 119.914 0.127 0.000 3.541 226 V HA 0.067 4.190 4.120 0.004 0.000 0.267 226 V C 0.171 176.462 176.094 0.328 0.000 1.213 226 V CA 0.679 63.093 62.300 0.191 0.000 1.149 226 V CB 0.395 32.314 31.823 0.160 0.000 0.822 226 V HN 0.761 nan 8.190 nan 0.000 0.462 227 W N 1.878 123.210 121.300 0.054 0.000 1.824 227 W HA 0.388 5.050 4.660 0.005 0.000 0.304 227 W C -3.260 173.253 176.519 -0.009 0.000 1.021 227 W CA -2.846 54.530 57.345 0.052 0.000 1.088 227 W CB 0.358 29.834 29.460 0.026 0.000 1.089 227 W HN 0.077 nan 8.180 nan 0.000 0.296 228 P HA 0.324 nan 4.420 nan 0.000 0.263 228 P C 0.900 178.220 177.300 0.033 0.000 1.195 228 P CA 2.396 65.563 63.100 0.111 0.000 0.762 228 P CB 0.876 32.642 31.700 0.110 0.000 0.799 229 G N 1.598 110.315 108.800 -0.139 0.000 2.278 229 G HA2 -0.304 3.658 3.960 0.004 0.000 0.210 229 G HA3 -0.304 3.658 3.960 0.004 0.000 0.210 229 G C 0.946 175.566 174.900 -0.466 0.000 1.000 229 G CA 0.157 45.125 45.100 -0.220 0.000 0.635 229 G HN 0.391 nan 8.290 nan 0.000 0.495 230 V N 0.385 119.813 119.914 -0.809 0.000 2.250 230 V HA -0.206 3.916 4.120 0.004 0.000 0.250 230 V C 2.987 178.501 176.094 -0.967 0.000 1.060 230 V CA 3.422 65.076 62.300 -1.078 0.000 1.030 230 V CB -2.183 28.950 31.823 -1.150 0.000 0.643 230 V HN 0.979 nan 8.190 nan 0.000 0.445 231 T N 0.204 114.234 114.554 -0.872 0.000 2.946 231 T HA -0.145 4.207 4.350 0.004 0.000 0.271 231 T C 1.605 176.114 174.700 -0.318 0.000 1.104 231 T CA 1.650 63.255 62.100 -0.825 0.000 1.114 231 T CB -0.604 68.040 68.868 -0.375 0.000 0.867 231 T HN 0.860 nan 8.240 nan 0.000 0.513 232 S N -0.067 115.472 115.700 -0.268 0.000 2.559 232 S HA 0.387 4.860 4.470 0.004 0.000 0.226 232 S C 0.663 175.207 174.600 -0.092 0.000 1.000 232 S CA -0.810 57.320 58.200 -0.116 0.000 0.948 232 S CB -0.392 62.750 63.200 -0.097 0.000 0.870 232 S HN 0.359 nan 8.310 nan 0.000 0.497 233 M N 1.869 121.384 119.600 -0.142 0.000 2.252 233 M HA 0.198 4.681 4.480 0.004 0.000 0.333 233 M C -1.683 174.620 176.300 0.005 0.000 1.111 233 M CA -1.312 53.941 55.300 -0.078 0.000 1.140 233 M CB -0.444 32.079 32.600 -0.128 0.000 1.538 233 M HN -0.068 nan 8.290 nan 0.000 0.448 234 P HA -0.177 nan 4.420 nan 0.000 0.217 234 P C 0.381 177.698 177.300 0.029 0.000 1.151 234 P CA 1.492 64.591 63.100 -0.000 0.000 0.849 234 P CB 0.179 31.862 31.700 -0.028 0.000 0.787 235 D N -3.805 116.639 120.400 0.073 0.000 2.398 235 D HA 0.042 4.684 4.640 0.004 0.000 0.210 235 D C 0.189 176.602 176.300 0.188 0.000 1.094 235 D CA -0.296 53.772 54.000 0.113 0.000 0.839 235 D CB -0.249 40.628 40.800 0.129 0.000 0.963 235 D HN 0.223 nan 8.370 nan 0.000 0.506 236 Y N 2.165 122.478 120.300 0.021 0.000 2.511 236 Y HA 0.061 4.614 4.550 0.004 0.000 0.332 236 Y C 0.040 175.733 175.900 -0.347 0.000 1.177 236 Y CA 0.260 58.329 58.100 -0.051 0.000 1.422 236 Y CB 0.426 38.825 38.460 -0.102 0.000 1.271 236 Y HN -0.392 nan 8.280 nan 0.000 0.550 237 K N 7.784 127.161 120.400 -1.705 0.000 2.426 237 K HA 0.236 4.558 4.320 0.004 0.000 0.254 237 K C -2.317 173.277 176.600 -1.676 0.000 0.936 237 K CA -1.876 53.567 56.287 -1.406 0.000 0.801 237 K CB 2.017 33.985 32.500 -0.886 0.000 1.139 237 K HN 0.382 nan 8.250 nan 0.000 0.424 238 P HA -0.147 nan 4.420 nan 0.000 0.226 238 P C 0.522 177.596 177.300 -0.376 0.000 1.146 238 P CA 1.049 63.827 63.100 -0.538 0.000 0.773 238 P CB 0.189 31.743 31.700 -0.243 0.000 0.772 239 S N -2.426 113.031 115.700 -0.404 0.000 2.593 239 S HA 0.069 4.542 4.470 0.004 0.000 0.217 239 S C 0.466 175.012 174.600 -0.090 0.000 0.966 239 S CA -0.338 57.734 58.200 -0.214 0.000 0.914 239 S CB -0.923 62.182 63.200 -0.159 0.000 0.776 239 S HN -0.101 nan 8.310 nan 0.000 0.523 240 F N 3.679 123.537 119.950 -0.153 0.000 2.602 240 F HA 0.286 4.816 4.527 0.004 0.000 0.385 240 F C -2.008 173.617 175.800 -0.293 0.000 1.063 240 F CA -2.749 55.194 58.000 -0.095 0.000 1.233 240 F CB -0.952 38.071 39.000 0.038 0.000 1.067 240 F HN 0.020 nan 8.300 nan 0.000 0.564 241 P HA -0.041 nan 4.420 nan 0.000 0.264 241 P C -0.783 176.126 177.300 -0.653 0.000 1.179 241 P CA 0.200 62.850 63.100 -0.750 0.000 0.763 241 P CB 0.390 31.126 31.700 -1.607 0.000 0.806 242 K N 2.992 123.081 120.400 -0.518 0.000 2.257 242 K HA 0.213 4.536 4.320 0.004 0.000 0.270 242 K C -0.359 176.073 176.600 -0.280 0.000 1.098 242 K CA -0.299 55.810 56.287 -0.297 0.000 0.943 242 K CB 0.414 32.817 32.500 -0.162 0.000 1.316 242 K HN 0.455 nan 8.250 nan 0.000 0.447 243 W N 1.343 122.629 121.300 -0.023 0.000 2.332 243 W HA 0.498 5.161 4.660 0.004 0.000 0.351 243 W C 0.461 176.997 176.519 0.030 0.000 1.195 243 W CA -1.052 56.301 57.345 0.012 0.000 1.334 243 W CB 1.090 30.576 29.460 0.044 0.000 1.206 243 W HN 0.421 nan 8.180 nan 0.000 0.637 244 A N 1.804 124.805 122.820 0.302 0.000 2.269 244 A HA 0.541 4.863 4.320 0.004 0.000 0.319 244 A C -0.031 177.674 177.584 0.202 0.000 1.110 244 A CA -0.810 51.343 52.037 0.194 0.000 0.847 244 A CB 0.659 19.740 19.000 0.135 0.000 1.161 244 A HN 0.645 nan 8.150 nan 0.000 0.497 245 R N 1.006 121.604 120.500 0.165 0.000 2.401 245 R HA 0.140 4.483 4.340 0.004 0.000 0.299 245 R C -0.012 176.377 176.300 0.148 0.000 1.064 245 R CA 0.089 56.290 56.100 0.168 0.000 1.000 245 R CB 0.193 30.568 30.300 0.125 0.000 0.973 245 R HN 0.858 nan 8.270 nan 0.000 0.438 246 Q N 1.691 121.595 119.800 0.174 0.000 2.535 246 Q HA 0.005 4.348 4.340 0.004 0.000 0.228 246 Q C -0.708 175.411 176.000 0.198 0.000 1.062 246 Q CA 0.008 55.901 55.803 0.150 0.000 0.967 246 Q CB 0.632 29.432 28.738 0.103 0.000 1.273 246 Q HN 0.520 nan 8.270 nan 0.000 0.554 247 D N -0.090 120.404 120.400 0.156 0.000 2.198 247 D HA 0.134 4.777 4.640 0.004 0.000 0.245 247 D C -0.098 176.357 176.300 0.258 0.000 1.079 247 D CA -0.060 54.043 54.000 0.172 0.000 0.854 247 D CB 0.662 41.514 40.800 0.085 0.000 1.148 247 D HN 0.449 nan 8.370 nan 0.000 0.456 248 F N 0.828 120.750 119.950 -0.047 0.000 2.365 248 F HA -0.191 4.338 4.527 0.004 0.000 0.300 248 F C 2.467 178.216 175.800 -0.084 0.000 1.090 248 F CA 0.364 58.318 58.000 -0.077 0.000 1.408 248 F CB 0.278 39.225 39.000 -0.088 0.000 1.060 248 F HN 0.355 nan 8.300 nan 0.000 0.534 249 S N -0.035 115.728 115.700 0.105 0.000 2.419 249 S HA -0.177 4.295 4.470 0.004 0.000 0.233 249 S C 1.634 176.221 174.600 -0.023 0.000 1.016 249 S CA 0.811 59.024 58.200 0.021 0.000 0.974 249 S CB -0.330 62.884 63.200 0.023 0.000 0.786 249 S HN 0.413 nan 8.310 nan 0.000 0.492 250 K N 0.747 121.138 120.400 -0.015 0.000 2.116 250 K HA 0.095 4.417 4.320 0.004 0.000 0.203 250 K C 2.062 178.587 176.600 -0.124 0.000 1.052 250 K CA 1.133 57.389 56.287 -0.051 0.000 0.952 250 K CB -0.272 32.215 32.500 -0.022 0.000 0.729 250 K HN 0.299 nan 8.250 nan 0.000 0.446 251 V N 1.221 121.018 119.914 -0.194 0.000 2.407 251 V HA -0.090 4.033 4.120 0.004 0.000 0.245 251 V C 1.257 177.125 176.094 -0.376 0.000 1.041 251 V CA 0.937 63.019 62.300 -0.363 0.000 1.040 251 V CB -0.069 31.349 31.823 -0.676 0.000 0.671 251 V HN 0.131 nan 8.190 nan 0.000 0.455 252 V N -2.980 116.729 119.914 -0.341 0.000 2.313 252 V HA 0.441 4.563 4.120 0.004 0.000 0.262 252 V C -1.935 174.055 176.094 -0.173 0.000 1.011 252 V CA -1.677 60.449 62.300 -0.290 0.000 0.858 252 V CB 0.530 32.126 31.823 -0.379 0.000 1.104 252 V HN 0.164 nan 8.190 nan 0.000 0.456 253 P HA -0.053 nan 4.420 nan 0.000 0.215 253 P C -1.266 175.993 177.300 -0.068 0.000 1.163 253 P CA 1.998 65.046 63.100 -0.086 0.000 0.894 253 P CB -0.977 30.674 31.700 -0.081 0.000 0.791 254 P HA 0.023 nan 4.420 nan 0.000 0.239 254 P C -0.099 177.184 177.300 -0.029 0.000 1.184 254 P CA 0.475 63.545 63.100 -0.049 0.000 0.760 254 P CB -0.147 31.521 31.700 -0.053 0.000 0.884 255 L N 1.687 122.884 121.223 -0.045 0.000 2.282 255 L HA 0.226 4.569 4.340 0.004 0.000 0.288 255 L C 0.605 177.496 176.870 0.035 0.000 1.033 255 L CA -0.797 54.038 54.840 -0.009 0.000 0.807 255 L CB 0.437 42.437 42.059 -0.098 0.000 1.209 255 L HN -0.043 nan 8.230 nan 0.000 0.423 256 D N 2.886 123.340 120.400 0.090 0.000 2.369 256 D HA -0.080 4.562 4.640 0.004 0.000 0.241 256 D C 0.488 176.849 176.300 0.100 0.000 1.271 256 D CA -0.277 53.778 54.000 0.091 0.000 0.942 256 D CB 0.766 41.629 40.800 0.105 0.000 1.129 256 D HN 0.689 nan 8.370 nan 0.000 0.476 257 E N -0.251 120.001 120.200 0.087 0.000 2.051 257 E HA -0.213 4.140 4.350 0.004 0.000 0.192 257 E C 1.258 177.925 176.600 0.110 0.000 0.991 257 E CA 1.111 57.558 56.400 0.079 0.000 0.799 257 E CB 0.053 29.789 29.700 0.059 0.000 0.748 257 E HN 0.372 nan 8.360 nan 0.000 0.449 258 D N -0.288 120.210 120.400 0.164 0.000 2.117 258 D HA -0.119 4.523 4.640 0.004 0.000 0.197 258 D C 1.772 178.195 176.300 0.204 0.000 0.987 258 D CA 1.230 55.383 54.000 0.254 0.000 0.829 258 D CB -0.564 40.414 40.800 0.296 0.000 0.961 258 D HN 0.352 nan 8.370 nan 0.000 0.460 259 G N 1.162 110.062 108.800 0.167 0.000 2.511 259 G HA2 -0.303 3.659 3.960 0.004 0.000 0.216 259 G HA3 -0.303 3.659 3.960 0.004 0.000 0.216 259 G C 1.654 176.473 174.900 -0.135 0.000 1.218 259 G CA 0.713 45.657 45.100 -0.260 0.000 0.788 259 G HN 0.252 nan 8.290 nan 0.000 0.560 260 R N 0.366 120.862 120.500 -0.007 0.000 2.117 260 R HA -0.109 4.234 4.340 0.004 0.000 0.243 260 R C 2.897 179.212 176.300 0.024 0.000 1.143 260 R CA 1.452 57.586 56.100 0.056 0.000 0.968 260 R CB -0.613 29.745 30.300 0.097 0.000 0.863 260 R HN 0.447 nan 8.270 nan 0.000 0.444 261 S N 1.279 116.986 115.700 0.012 0.000 2.353 261 S HA -0.171 4.301 4.470 0.004 0.000 0.222 261 S C 1.962 176.552 174.600 -0.017 0.000 1.035 261 S CA 1.473 59.693 58.200 0.033 0.000 1.025 261 S CB -0.221 63.070 63.200 0.151 0.000 0.902 261 S HN 0.305 nan 8.310 nan 0.000 0.440 262 L N 1.518 122.604 121.223 -0.228 0.000 1.994 262 L HA 0.078 4.421 4.340 0.004 0.000 0.208 262 L C 2.258 179.037 176.870 -0.151 0.000 1.071 262 L CA 2.121 56.697 54.840 -0.442 0.000 0.745 262 L CB -1.108 40.327 42.059 -1.041 0.000 0.892 262 L HN 0.486 nan 8.230 nan 0.000 0.431 263 L N -0.639 120.583 121.223 -0.002 0.000 2.189 263 L HA -0.198 4.145 4.340 0.004 0.000 0.214 263 L C 2.570 179.497 176.870 0.095 0.000 1.097 263 L CA 2.152 57.081 54.840 0.148 0.000 0.764 263 L CB -0.919 41.208 42.059 0.114 0.000 0.900 263 L HN 0.560 nan 8.230 nan 0.000 0.436 264 S N -1.655 114.074 115.700 0.047 0.000 2.414 264 S HA -0.135 4.338 4.470 0.004 0.000 0.227 264 S C 1.909 176.506 174.600 -0.005 0.000 1.022 264 S CA 1.061 59.235 58.200 -0.044 0.000 0.958 264 S CB -0.142 62.932 63.200 -0.210 0.000 0.797 264 S HN 0.720 nan 8.310 nan 0.000 0.493 265 Q N -0.343 119.478 119.800 0.034 0.000 2.376 265 Q HA 0.278 4.621 4.340 0.004 0.000 0.206 265 Q C 2.027 178.087 176.000 0.100 0.000 0.921 265 Q CA 0.492 56.356 55.803 0.102 0.000 0.911 265 Q CB 0.011 28.813 28.738 0.106 0.000 1.032 265 Q HN 0.555 nan 8.270 nan 0.000 0.510 266 M N -0.239 119.392 119.600 0.051 0.000 2.254 266 M HA -0.078 4.404 4.480 0.004 0.000 0.265 266 M C 1.136 177.457 176.300 0.035 0.000 1.066 266 M CA 1.208 56.536 55.300 0.048 0.000 1.123 266 M CB 0.277 32.888 32.600 0.018 0.000 1.388 266 M HN 0.186 nan 8.290 nan 0.000 0.425 267 L N -1.421 119.791 121.223 -0.018 0.000 2.700 267 L HA 0.122 4.465 4.340 0.004 0.000 0.234 267 L C 0.455 177.388 176.870 0.105 0.000 1.156 267 L CA -0.410 54.342 54.840 -0.147 0.000 0.946 267 L CB -0.632 41.245 42.059 -0.304 0.000 1.216 267 L HN 0.193 nan 8.230 nan 0.000 0.493 268 H N -1.310 117.795 119.070 0.059 0.000 3.038 268 H HA -0.127 4.432 4.556 0.004 0.000 0.338 268 H C 0.784 176.135 175.328 0.040 0.000 1.041 268 H CA 0.575 56.645 56.048 0.036 0.000 1.394 268 H CB 0.608 30.384 29.762 0.023 0.000 1.357 268 H HN 0.038 nan 8.280 nan 0.000 0.600 269 Y N 1.105 121.468 120.300 0.105 0.000 2.200 269 Y HA -0.166 4.387 4.550 0.004 0.000 0.290 269 Y C 1.324 176.729 175.900 -0.826 0.000 1.137 269 Y CA 1.429 59.407 58.100 -0.204 0.000 1.163 269 Y CB 0.004 38.448 38.460 -0.026 0.000 0.988 269 Y HN 0.653 nan 8.280 nan 0.000 0.518 270 D N 0.557 120.776 120.400 -0.302 0.000 2.346 270 D HA 0.034 4.676 4.640 0.004 0.000 0.260 270 D C -1.882 174.214 176.300 -0.340 0.000 1.252 270 D CA -1.745 51.896 54.000 -0.598 0.000 0.895 270 D CB 1.209 41.895 40.800 -0.190 0.000 1.097 270 D HN 0.071 nan 8.370 nan 0.000 0.489 271 P HA -0.091 nan 4.420 nan 0.000 0.218 271 P C 0.582 177.837 177.300 -0.074 0.000 1.148 271 P CA 1.048 64.077 63.100 -0.117 0.000 0.822 271 P CB 0.222 31.902 31.700 -0.033 0.000 0.784 272 N N -0.933 117.725 118.700 -0.070 0.000 2.550 272 N HA -0.061 4.681 4.740 0.004 0.000 0.186 272 N C 1.288 176.738 175.510 -0.099 0.000 1.110 272 N CA 0.533 53.552 53.050 -0.052 0.000 0.912 272 N CB -0.002 38.477 38.487 -0.014 0.000 0.968 272 N HN 0.154 nan 8.380 nan 0.000 0.448 273 K N 0.140 120.419 120.400 -0.202 0.000 2.425 273 K HA 0.100 4.422 4.320 0.004 0.000 0.201 273 K C 0.273 176.686 176.600 -0.311 0.000 1.128 273 K CA -0.189 55.902 56.287 -0.327 0.000 1.000 273 K CB 0.666 32.796 32.500 -0.617 0.000 0.961 273 K HN 0.059 nan 8.250 nan 0.000 0.555 274 R N 2.311 122.699 120.500 -0.188 0.000 2.502 274 R HA 0.071 4.414 4.340 0.004 0.000 0.292 274 R C -0.003 176.307 176.300 0.017 0.000 0.998 274 R CA 0.031 56.120 56.100 -0.018 0.000 1.056 274 R CB 0.084 30.422 30.300 0.064 0.000 0.939 274 R HN 0.080 nan 8.270 nan 0.000 0.411 275 I N 4.044 124.646 120.570 0.053 0.000 2.683 275 I HA -0.091 4.081 4.170 0.004 0.000 0.286 275 I C 0.482 176.650 176.117 0.085 0.000 1.175 275 I CA 0.466 61.807 61.300 0.069 0.000 1.429 275 I CB 0.742 38.799 38.000 0.094 0.000 1.371 275 I HN 0.823 nan 8.210 nan 0.000 0.569 276 S N 5.823 121.574 115.700 0.085 0.000 2.600 276 S HA 0.258 4.730 4.470 0.004 0.000 0.265 276 S C 1.205 175.873 174.600 0.113 0.000 1.325 276 S CA -0.181 58.085 58.200 0.110 0.000 1.002 276 S CB 1.514 64.776 63.200 0.103 0.000 0.921 276 S HN 0.786 nan 8.310 nan 0.000 0.554 277 A N 1.602 124.500 122.820 0.130 0.000 1.908 277 A HA -0.106 4.217 4.320 0.004 0.000 0.218 277 A C 2.214 179.821 177.584 0.039 0.000 1.181 277 A CA 1.317 53.391 52.037 0.062 0.000 0.627 277 A CB -0.709 18.294 19.000 0.005 0.000 0.818 277 A HN 0.802 nan 8.150 nan 0.000 0.445 278 K N -0.353 120.083 120.400 0.060 0.000 2.097 278 K HA -0.003 4.319 4.320 0.004 0.000 0.205 278 K C 2.220 178.863 176.600 0.071 0.000 1.050 278 K CA 1.210 57.525 56.287 0.048 0.000 0.938 278 K CB -0.519 32.017 32.500 0.059 0.000 0.718 278 K HN 0.462 nan 8.250 nan 0.000 0.442 279 A N 1.421 124.297 122.820 0.093 0.000 1.968 279 A HA 0.033 4.356 4.320 0.004 0.000 0.217 279 A C 2.334 180.024 177.584 0.177 0.000 1.169 279 A CA 1.464 53.572 52.037 0.119 0.000 0.638 279 A CB -0.384 18.681 19.000 0.108 0.000 0.812 279 A HN 0.269 nan 8.150 nan 0.000 0.446 280 A N -0.411 122.511 122.820 0.169 0.000 2.070 280 A HA 0.028 4.350 4.320 0.004 0.000 0.220 280 A C 2.027 179.806 177.584 0.324 0.000 1.159 280 A CA 1.249 53.428 52.037 0.236 0.000 0.656 280 A CB -0.472 18.617 19.000 0.148 0.000 0.800 280 A HN 0.481 nan 8.150 nan 0.000 0.453 281 L N -1.475 119.844 121.223 0.159 0.000 2.179 281 L HA -0.013 4.329 4.340 0.004 0.000 0.208 281 L C 2.428 179.465 176.870 0.279 0.000 1.096 281 L CA 0.876 55.752 54.840 0.059 0.000 0.779 281 L CB -0.157 41.859 42.059 -0.072 0.000 0.922 281 L HN 0.376 nan 8.230 nan 0.000 0.443 282 A N -2.047 120.940 122.820 0.279 0.000 2.411 282 A HA 0.016 4.338 4.320 0.004 0.000 0.251 282 A C 0.479 178.242 177.584 0.299 0.000 1.317 282 A CA -0.240 51.950 52.037 0.254 0.000 0.904 282 A CB -0.740 18.354 19.000 0.156 0.000 0.993 282 A HN 0.260 nan 8.150 nan 0.000 0.504 283 H N 0.610 119.905 119.070 0.375 0.000 2.652 283 H HA 0.170 4.729 4.556 0.004 0.000 0.349 283 H C -1.808 173.666 175.328 0.245 0.000 1.099 283 H CA -1.485 54.740 56.048 0.295 0.000 1.417 283 H CB 1.367 31.310 29.762 0.301 0.000 1.457 283 H HN 0.005 nan 8.280 nan 0.000 0.568 284 P HA -0.234 nan 4.420 nan 0.000 0.218 284 P C 1.418 178.822 177.300 0.173 0.000 1.152 284 P CA 1.175 64.283 63.100 0.013 0.000 0.857 284 P CB -0.224 31.401 31.700 -0.126 0.000 0.787 285 F N -0.872 119.196 119.950 0.197 0.000 2.214 285 F HA -0.199 4.330 4.527 0.004 0.000 0.302 285 F C 1.183 176.727 175.800 -0.426 0.000 1.063 285 F CA 1.440 59.279 58.000 -0.269 0.000 1.319 285 F CB -0.670 37.889 39.000 -0.734 0.000 1.046 285 F HN -0.143 nan 8.300 nan 0.000 0.505 286 F N -0.295 119.710 119.950 0.092 0.000 2.750 286 F HA 0.189 4.719 4.527 0.005 0.000 0.297 286 F C 1.835 177.550 175.800 -0.141 0.000 1.138 286 F CA -0.414 57.519 58.000 -0.111 0.000 1.346 286 F CB -1.047 37.956 39.000 0.006 0.000 0.965 286 F HN -0.010 nan 8.300 nan 0.000 0.514 287 Q N 1.468 121.268 119.800 -0.001 0.000 1.935 287 Q HA -0.206 4.136 4.340 0.004 0.000 0.212 287 Q C -0.149 175.811 176.000 -0.066 0.000 1.008 287 Q CA 2.133 57.921 55.803 -0.025 0.000 0.868 287 Q CB -0.119 28.597 28.738 -0.037 0.000 0.946 287 Q HN 0.389 nan 8.270 nan 0.000 0.418 288 D N 0.476 120.814 120.400 -0.103 0.000 2.446 288 D HA 0.246 4.888 4.640 0.004 0.000 0.251 288 D C -0.821 175.385 176.300 -0.157 0.000 1.137 288 D CA -0.361 53.569 54.000 -0.116 0.000 0.890 288 D CB 1.203 41.952 40.800 -0.085 0.000 1.071 288 D HN 0.058 nan 8.370 nan 0.000 0.528 289 V N 1.998 121.792 119.914 -0.199 0.000 2.472 289 V HA 0.598 4.721 4.120 0.004 0.000 0.290 289 V C -0.191 175.797 176.094 -0.176 0.000 1.037 289 V CA 0.110 62.273 62.300 -0.227 0.000 0.908 289 V CB 1.414 33.001 31.823 -0.392 0.000 0.985 289 V HN 0.704 nan 8.190 nan 0.000 0.454 290 T N 5.150 119.631 114.554 -0.121 0.000 2.870 290 T HA 0.506 4.859 4.350 0.004 0.000 0.277 290 T C -0.376 174.294 174.700 -0.051 0.000 1.000 290 T CA -0.831 61.222 62.100 -0.079 0.000 0.982 290 T CB 1.199 70.028 68.868 -0.064 0.000 1.249 290 T HN 0.596 nan 8.240 nan 0.000 0.589 291 K N 2.098 122.479 120.400 -0.032 0.000 2.762 291 K HA 0.325 4.648 4.320 0.004 0.000 0.180 291 K C -2.606 173.978 176.600 -0.027 0.000 1.067 291 K CA -1.443 54.836 56.287 -0.015 0.000 0.973 291 K CB 0.703 33.205 32.500 0.003 0.000 1.290 291 K HN 0.370 nan 8.250 nan 0.000 0.604 292 P HA 0.045 nan 4.420 nan 0.000 0.269 292 P C -0.008 177.263 177.300 -0.049 0.000 1.209 292 P CA -0.466 62.607 63.100 -0.045 0.000 0.776 292 P CB 0.753 32.418 31.700 -0.060 0.000 0.876 293 V N 4.222 124.119 119.914 -0.029 0.000 3.185 293 V HA 0.183 4.305 4.120 0.004 0.000 0.305 293 V C -1.819 174.267 176.094 -0.013 0.000 1.090 293 V CA -0.995 61.285 62.300 -0.033 0.000 1.107 293 V CB 0.417 32.212 31.823 -0.047 0.000 1.061 293 V HN 0.662 nan 8.190 nan 0.000 0.480 294 P HA 0.219 nan 4.420 nan 0.000 0.288 294 P C -0.277 177.116 177.300 0.155 0.000 1.363 294 P CA -0.193 62.964 63.100 0.094 0.000 0.837 294 P CB 0.013 31.700 31.700 -0.022 0.000 0.981 295 H N 3.425 122.562 119.070 0.111 0.000 2.996 295 H HA 0.134 4.692 4.556 0.004 0.000 0.285 295 H C 0.580 175.972 175.328 0.106 0.000 1.092 295 H CA 0.405 56.503 56.048 0.083 0.000 1.221 295 H CB -0.790 29.003 29.762 0.052 0.000 1.277 295 H HN 0.332 nan 8.280 nan 0.000 0.668 296 L N 0.000 121.374 121.223 0.252 0.000 2.949 296 L HA 0.000 4.342 4.340 0.004 0.000 0.249 296 L CA 0.000 54.977 54.840 0.228 0.000 0.813 296 L CB 0.000 42.169 42.059 0.184 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502