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 1q1l_1_C DATA FIRST_RESID 2 DATA SEQUENCE SLRYLRFLTA GESHGKGLTA ILEGIPANLP LSEEEINHEL RRRQRGYXXX DATA SEQUENCE XXXXXXKDTA EILSGVRFGK TLGSPIALFI RNRDWEXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXADLSGGIK YNQRDLRNIL ERASARETAA RVAVGAVCKK DATA SEQUENCE FLSEFGIKIG SFVVSIGQKE VEELKDKSYF ANPEKLLSYH EKAEDSELRI DATA SEQUENCE PFPEKDEEFK TYIDEVKEKG ESLGGVFEVF ALNVPPGLGS HIQWDRRIDG DATA SEQUENCE RIAQAXXSIQ AIKGVEIGLG FEAARRFGSQ VHDEIGWSEG KGYFRHSNNL DATA SEQUENCE GGTEGGITNG XPIVVRVAXK PIXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XVPAASVVGE AXLAIVLADA LLEKLGGDFX EEVKKRFEDY VNHVKSF 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.585 174.600 -0.026 0.000 1.055 2 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 2 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 3 L N 2.057 123.273 121.223 -0.010 0.000 2.334 3 L HA 0.657 4.994 4.340 -0.005 0.000 0.270 3 L C 1.038 177.911 176.870 0.006 0.000 1.018 3 L CA -1.025 53.829 54.840 0.023 0.000 0.811 3 L CB 1.125 43.235 42.059 0.084 0.000 1.271 3 L HN 0.609 nan 8.230 nan 0.000 0.443 4 R N 0.312 120.827 120.500 0.025 0.000 2.265 4 R HA 0.033 4.370 4.340 -0.005 0.000 0.194 4 R C 0.369 176.725 176.300 0.092 0.000 0.931 4 R CA 0.738 56.854 56.100 0.027 0.000 1.032 4 R CB 0.235 30.543 30.300 0.013 0.000 0.980 4 R HN 0.685 nan 8.270 nan 0.000 0.497 5 Y N -0.788 119.490 120.300 -0.036 0.000 2.965 5 Y HA 0.264 4.811 4.550 -0.005 0.000 0.242 5 Y C 0.130 176.010 175.900 -0.033 0.000 1.078 5 Y CA -0.457 57.619 58.100 -0.040 0.000 1.288 5 Y CB 0.245 38.675 38.460 -0.051 0.000 1.459 5 Y HN -0.202 nan 8.280 nan 0.000 0.438 6 L N 2.519 123.890 121.223 0.247 0.000 2.464 6 L HA 0.330 4.667 4.340 -0.005 0.000 0.264 6 L C -0.422 176.514 176.870 0.109 0.000 1.199 6 L CA 0.491 55.426 54.840 0.159 0.000 0.818 6 L CB 0.622 42.761 42.059 0.133 0.000 1.102 6 L HN 0.140 nan 8.230 nan 0.000 0.473 7 R N 2.699 123.268 120.500 0.115 0.000 2.548 7 R HA 0.588 4.925 4.340 -0.005 0.000 0.280 7 R C -1.588 174.832 176.300 0.200 0.000 1.061 7 R CA -0.592 55.562 56.100 0.091 0.000 0.915 7 R CB 2.109 32.411 30.300 0.002 0.000 1.210 7 R HN 0.552 nan 8.270 nan 0.000 0.442 8 F N 0.593 120.533 119.950 -0.018 0.000 2.693 8 F HA 0.715 5.240 4.527 -0.004 0.000 0.309 8 F C -2.132 173.663 175.800 -0.010 0.000 1.129 8 F CA -1.102 56.890 58.000 -0.013 0.000 0.948 8 F CB 1.573 40.567 39.000 -0.011 0.000 1.315 8 F HN 0.287 nan 8.300 nan 0.000 0.447 9 L N 1.926 123.175 121.223 0.044 0.000 2.434 9 L HA 0.729 5.066 4.340 -0.005 0.000 0.260 9 L C -0.798 176.135 176.870 0.105 0.000 0.983 9 L CA -0.779 54.019 54.840 -0.070 0.000 0.820 9 L CB 2.957 44.982 42.059 -0.057 0.000 1.361 9 L HN 1.021 nan 8.230 nan 0.000 0.410 10 T N -0.531 114.066 114.554 0.071 0.000 2.924 10 T HA 0.954 5.300 4.350 -0.005 0.000 0.291 10 T C -0.615 174.108 174.700 0.039 0.000 1.045 10 T CA -0.572 61.586 62.100 0.097 0.000 1.015 10 T CB 2.506 71.451 68.868 0.130 0.000 1.103 10 T HN 0.841 nan 8.240 nan 0.000 0.496 11 A N 0.041 122.883 122.820 0.037 0.000 2.602 11 A HA 1.024 5.341 4.320 -0.005 0.000 0.290 11 A C 0.022 177.615 177.584 0.015 0.000 1.114 11 A CA -0.401 51.647 52.037 0.018 0.000 0.683 11 A CB 1.106 20.119 19.000 0.021 0.000 1.281 11 A HN 2.464 nan 8.150 nan 0.000 0.416 12 G N 0.049 108.850 108.800 0.002 0.000 2.535 12 G HA2 0.453 4.410 3.960 -0.005 0.000 0.662 12 G HA3 0.453 4.410 3.960 -0.005 0.000 0.662 12 G C -1.398 173.488 174.900 -0.024 0.000 1.417 12 G CA -0.671 44.425 45.100 -0.007 0.000 0.866 12 G HN 0.837 nan 8.290 nan 0.000 0.647 13 E N 0.395 120.584 120.200 -0.018 0.000 2.214 13 E HA 0.667 5.014 4.350 -0.005 0.000 0.274 13 E C 1.336 177.901 176.600 -0.058 0.000 0.977 13 E CA 0.072 56.459 56.400 -0.023 0.000 0.827 13 E CB 1.722 31.433 29.700 0.019 0.000 1.130 13 E HN 0.561 nan 8.360 nan 0.000 0.394 14 S N 1.854 117.481 115.700 -0.122 0.000 2.372 14 S HA -0.236 4.231 4.470 -0.005 0.000 0.227 14 S C 0.875 175.269 174.600 -0.344 0.000 1.044 14 S CA 1.554 59.584 58.200 -0.284 0.000 1.050 14 S CB -0.175 62.770 63.200 -0.425 0.000 0.901 14 S HN 0.538 nan 8.310 nan 0.000 0.447 15 H N 0.204 119.305 119.070 0.051 0.000 2.486 15 H HA 0.394 4.947 4.556 -0.006 0.000 0.284 15 H C 0.983 176.431 175.328 0.201 0.000 1.103 15 H CA 0.269 56.377 56.048 0.100 0.000 1.089 15 H CB -0.390 29.418 29.762 0.077 0.000 1.603 15 H HN 0.447 nan 8.280 nan 0.000 0.557 16 G N 0.548 109.474 108.800 0.211 0.000 2.494 16 G HA2 0.053 4.010 3.960 -0.005 0.000 0.270 16 G HA3 0.053 4.010 3.960 -0.005 0.000 0.270 16 G C 1.029 175.954 174.900 0.041 0.000 1.423 16 G CA -0.501 44.722 45.100 0.206 0.000 1.055 16 G HN 0.128 nan 8.290 nan 0.000 0.536 17 K N -0.489 119.714 120.400 -0.329 0.000 2.211 17 K HA 0.186 4.502 4.320 -0.005 0.000 0.203 17 K C 1.106 177.586 176.600 -0.200 0.000 1.050 17 K CA 0.978 56.850 56.287 -0.692 0.000 0.945 17 K CB -0.078 32.007 32.500 -0.692 0.000 0.732 17 K HN 0.643 nan 8.250 nan 0.000 0.451 18 G N -0.214 108.512 108.800 -0.123 0.000 2.315 18 G HA2 0.269 4.226 3.960 -0.005 0.000 0.294 18 G HA3 0.269 4.226 3.960 -0.005 0.000 0.294 18 G C -1.938 172.786 174.900 -0.293 0.000 1.300 18 G CA -1.089 43.784 45.100 -0.380 0.000 0.843 18 G HN -0.025 nan 8.290 nan 0.000 0.527 19 L N 0.480 121.429 121.223 -0.458 0.000 2.325 19 L HA 0.728 5.065 4.340 -0.005 0.000 0.278 19 L C 0.058 176.852 176.870 -0.126 0.000 1.023 19 L CA -0.712 54.005 54.840 -0.206 0.000 0.811 19 L CB 2.146 44.102 42.059 -0.172 0.000 1.249 19 L HN 0.551 nan 8.230 nan 0.000 0.431 20 T N 1.424 116.015 114.554 0.061 0.000 2.887 20 T HA 0.824 5.170 4.350 -0.005 0.000 0.288 20 T C -0.669 174.087 174.700 0.094 0.000 1.021 20 T CA -0.655 61.542 62.100 0.162 0.000 1.000 20 T CB 2.175 71.166 68.868 0.204 0.000 1.034 20 T HN 0.718 nan 8.240 nan 0.000 0.467 21 A N 2.296 125.174 122.820 0.098 0.000 2.547 21 A HA 0.838 5.154 4.320 -0.005 0.000 0.297 21 A C -1.521 176.118 177.584 0.093 0.000 1.056 21 A CA -0.704 51.395 52.037 0.103 0.000 0.688 21 A CB 1.140 20.195 19.000 0.091 0.000 1.282 21 A HN 0.805 nan 8.150 nan 0.000 0.400 22 I N 2.009 122.647 120.570 0.113 0.000 2.499 22 I HA 0.429 4.596 4.170 -0.005 0.000 0.288 22 I C -1.315 174.879 176.117 0.129 0.000 1.048 22 I CA -0.734 60.618 61.300 0.087 0.000 1.062 22 I CB 1.939 39.973 38.000 0.057 0.000 1.238 22 I HN 0.566 nan 8.210 nan 0.000 0.426 23 L N 7.132 128.407 121.223 0.085 0.000 2.356 23 L HA 0.550 4.887 4.340 -0.005 0.000 0.277 23 L C -0.636 176.263 176.870 0.048 0.000 0.996 23 L CA 0.026 54.919 54.840 0.088 0.000 0.822 23 L CB 1.620 43.684 42.059 0.009 0.000 1.256 23 L HN 0.661 nan 8.230 nan 0.000 0.413 24 E N 3.598 123.832 120.200 0.056 0.000 2.222 24 E HA 0.643 4.990 4.350 -0.005 0.000 0.267 24 E C 0.256 176.864 176.600 0.014 0.000 0.884 24 E CA -0.014 56.398 56.400 0.020 0.000 0.764 24 E CB 1.494 31.197 29.700 0.005 0.000 1.169 24 E HN 0.886 nan 8.360 nan 0.000 0.413 25 G N 4.184 112.989 108.800 0.007 0.000 2.255 25 G HA2 -0.150 3.807 3.960 -0.005 0.000 0.196 25 G HA3 -0.150 3.807 3.960 -0.005 0.000 0.196 25 G C 0.025 174.951 174.900 0.044 0.000 0.998 25 G CA -0.163 44.971 45.100 0.057 0.000 0.656 25 G HN 0.484 nan 8.290 nan 0.000 0.490 26 I N 2.786 123.320 120.570 -0.059 0.000 2.556 26 I HA 0.242 4.409 4.170 -0.005 0.000 0.284 26 I C -1.507 174.574 176.117 -0.059 0.000 1.114 26 I CA -2.067 59.128 61.300 -0.174 0.000 1.418 26 I CB 0.252 38.171 38.000 -0.134 0.000 1.394 26 I HN -0.057 nan 8.210 nan 0.000 0.552 27 P HA 0.092 nan 4.420 nan 0.000 0.269 27 P C -0.433 176.937 177.300 0.116 0.000 1.217 27 P CA -0.219 62.932 63.100 0.085 0.000 0.783 27 P CB 0.591 32.379 31.700 0.146 0.000 0.898 28 A N 2.157 125.073 122.820 0.160 0.000 2.332 28 A HA 0.313 4.630 4.320 -0.005 0.000 0.258 28 A C 0.583 178.261 177.584 0.157 0.000 1.087 28 A CA -0.154 51.966 52.037 0.139 0.000 0.802 28 A CB -0.497 18.584 19.000 0.135 0.000 1.042 28 A HN 0.736 nan 8.150 nan 0.000 0.489 29 N N -1.575 117.193 118.700 0.113 0.000 2.882 29 N HA -0.118 4.619 4.740 -0.005 0.000 0.249 29 N C -0.494 175.070 175.510 0.090 0.000 1.079 29 N CA 0.803 53.914 53.050 0.103 0.000 0.800 29 N CB -1.349 37.211 38.487 0.121 0.000 1.124 29 N HN 0.596 nan 8.380 nan 0.000 0.557 30 L N 1.600 122.878 121.223 0.092 0.000 2.265 30 L HA 0.441 4.778 4.340 -0.005 0.000 0.288 30 L C -2.100 174.805 176.870 0.057 0.000 1.058 30 L CA -0.961 53.929 54.840 0.084 0.000 0.809 30 L CB 0.568 42.706 42.059 0.131 0.000 1.179 30 L HN -0.191 nan 8.230 nan 0.000 0.429 31 P HA 0.187 nan 4.420 nan 0.000 0.267 31 P C -1.132 176.185 177.300 0.028 0.000 1.209 31 P CA 0.042 63.159 63.100 0.028 0.000 0.763 31 P CB 0.713 32.419 31.700 0.010 0.000 0.816 32 L N 3.419 124.659 121.223 0.029 0.000 2.526 32 L HA 0.613 4.950 4.340 -0.005 0.000 0.263 32 L C -0.811 176.071 176.870 0.019 0.000 0.943 32 L CA -0.207 54.648 54.840 0.024 0.000 0.859 32 L CB 1.957 44.032 42.059 0.027 0.000 1.313 32 L HN 0.421 nan 8.230 nan 0.000 0.406 33 S N 1.716 117.426 115.700 0.016 0.000 2.599 33 S HA 0.554 5.021 4.470 -0.005 0.000 0.287 33 S C 0.361 174.970 174.600 0.015 0.000 1.105 33 S CA -0.622 57.587 58.200 0.015 0.000 0.899 33 S CB 1.694 64.901 63.200 0.013 0.000 1.100 33 S HN 0.713 nan 8.310 nan 0.000 0.482 34 E N 0.381 120.590 120.200 0.015 0.000 2.204 34 E HA -0.163 4.184 4.350 -0.005 0.000 0.194 34 E C 1.376 177.989 176.600 0.021 0.000 0.989 34 E CA 1.111 57.520 56.400 0.016 0.000 0.824 34 E CB -0.084 29.625 29.700 0.015 0.000 0.756 34 E HN 0.764 nan 8.360 nan 0.000 0.477 35 E N 1.839 122.052 120.200 0.022 0.000 2.110 35 E HA -0.200 4.147 4.350 -0.005 0.000 0.193 35 E C 1.507 178.135 176.600 0.047 0.000 0.988 35 E CA 1.351 57.768 56.400 0.029 0.000 0.804 35 E CB 0.003 29.712 29.700 0.014 0.000 0.745 35 E HN 0.294 nan 8.360 nan 0.000 0.458 36 E N -0.359 119.861 120.200 0.033 0.000 2.204 36 E HA -0.098 4.249 4.350 -0.005 0.000 0.194 36 E C 2.076 178.722 176.600 0.077 0.000 0.989 36 E CA 0.948 57.376 56.400 0.047 0.000 0.824 36 E CB -0.048 29.665 29.700 0.022 0.000 0.756 36 E HN 0.394 nan 8.360 nan 0.000 0.477 37 I N 1.298 121.897 120.570 0.048 0.000 2.339 37 I HA -0.186 3.980 4.170 -0.005 0.000 0.245 37 I C 1.868 178.004 176.117 0.031 0.000 1.096 37 I CA 0.496 61.814 61.300 0.029 0.000 1.408 37 I CB -0.219 37.786 38.000 0.009 0.000 1.092 37 I HN 0.050 nan 8.210 nan 0.000 0.423 38 N N 0.383 119.105 118.700 0.037 0.000 2.205 38 N HA -0.262 4.475 4.740 -0.005 0.000 0.186 38 N C 1.791 177.329 175.510 0.047 0.000 1.015 38 N CA 1.451 54.518 53.050 0.028 0.000 0.862 38 N CB -0.684 37.820 38.487 0.028 0.000 0.986 38 N HN 0.450 nan 8.380 nan 0.000 0.429 39 H N 1.515 120.581 119.070 -0.008 0.000 2.319 39 H HA -0.058 4.496 4.556 -0.004 0.000 0.299 39 H C 1.641 176.966 175.328 -0.005 0.000 1.092 39 H CA 1.735 57.780 56.048 -0.004 0.000 1.302 39 H CB 0.147 29.909 29.762 -0.001 0.000 1.373 39 H HN 0.109 nan 8.280 nan 0.000 0.497 40 E N 0.407 120.548 120.200 -0.099 0.000 2.072 40 E HA -0.103 4.244 4.350 -0.005 0.000 0.190 40 E C 2.677 179.207 176.600 -0.117 0.000 0.982 40 E CA 0.849 57.160 56.400 -0.149 0.000 0.803 40 E CB -0.326 29.343 29.700 -0.051 0.000 0.755 40 E HN 0.522 nan 8.360 nan 0.000 0.453 41 L N 0.533 121.715 121.223 -0.069 0.000 2.079 41 L HA -0.192 4.145 4.340 -0.005 0.000 0.210 41 L C 2.634 179.469 176.870 -0.058 0.000 1.081 41 L CA 1.243 56.049 54.840 -0.055 0.000 0.752 41 L CB -0.347 41.684 42.059 -0.046 0.000 0.896 41 L HN 0.057 nan 8.230 nan 0.000 0.433 42 R N -0.386 120.069 120.500 -0.075 0.000 2.090 42 R HA -0.075 4.262 4.340 -0.005 0.000 0.228 42 R C 2.408 178.661 176.300 -0.079 0.000 1.110 42 R CA 0.815 56.876 56.100 -0.065 0.000 0.973 42 R CB -0.202 30.067 30.300 -0.053 0.000 0.869 42 R HN 0.340 nan 8.270 nan 0.000 0.440 43 R N 0.347 120.758 120.500 -0.149 0.000 2.096 43 R HA -0.121 4.215 4.340 -0.005 0.000 0.235 43 R C 2.373 178.633 176.300 -0.066 0.000 1.127 43 R CA 1.238 57.256 56.100 -0.138 0.000 0.968 43 R CB -0.242 29.935 30.300 -0.204 0.000 0.861 43 R HN 0.170 nan 8.270 nan 0.000 0.440 44 R N 1.170 121.646 120.500 -0.040 0.000 2.075 44 R HA -0.149 4.187 4.340 -0.005 0.000 0.232 44 R C 1.994 178.406 176.300 0.185 0.000 1.126 44 R CA 1.572 57.693 56.100 0.035 0.000 0.963 44 R CB 0.028 30.354 30.300 0.043 0.000 0.858 44 R HN 0.325 nan 8.270 nan 0.000 0.435 45 Q N -0.013 119.862 119.800 0.125 0.000 2.079 45 Q HA -0.139 4.198 4.340 -0.005 0.000 0.200 45 Q C 2.116 178.236 176.000 0.200 0.000 0.974 45 Q CA 1.479 57.373 55.803 0.151 0.000 0.840 45 Q CB -0.107 28.628 28.738 -0.004 0.000 0.898 45 Q HN 0.348 nan 8.270 nan 0.000 0.430 46 R N 0.262 120.812 120.500 0.084 0.000 2.241 46 R HA -0.083 4.254 4.340 -0.005 0.000 0.224 46 R C 2.082 178.412 176.300 0.050 0.000 1.101 46 R CA 0.963 57.094 56.100 0.051 0.000 0.995 46 R CB -0.347 29.955 30.300 0.003 0.000 0.870 46 R HN 0.274 nan 8.270 nan 0.000 0.463 47 G N -0.625 108.203 108.800 0.047 0.000 2.848 47 G HA2 -0.104 3.852 3.960 -0.005 0.000 0.208 47 G HA3 -0.104 3.852 3.960 -0.005 0.000 0.208 47 G C -0.098 174.696 174.900 -0.177 0.000 1.152 47 G CA 0.186 45.233 45.100 -0.090 0.000 0.789 47 G HN 0.125 nan 8.290 nan 0.000 0.531 59 D N 2.924 123.294 120.400 -0.051 0.000 2.662 59 D HA 0.032 4.669 4.640 -0.005 0.000 0.237 59 D C -0.511 175.758 176.300 -0.051 0.000 1.154 59 D CA 1.234 55.195 54.000 -0.065 0.000 0.861 59 D CB 0.413 41.166 40.800 -0.078 0.000 1.146 59 D HN 0.099 nan 8.370 nan 0.000 0.518 60 T N 1.252 115.772 114.554 -0.057 0.000 2.861 60 T HA 0.643 4.990 4.350 -0.005 0.000 0.287 60 T C -0.589 174.079 174.700 -0.053 0.000 1.003 60 T CA -0.627 61.450 62.100 -0.038 0.000 0.977 60 T CB 1.616 70.472 68.868 -0.018 0.000 0.996 60 T HN 0.317 nan 8.240 nan 0.000 0.448 61 A N 2.643 125.444 122.820 -0.032 0.000 2.330 61 A HA 0.717 5.034 4.320 -0.005 0.000 0.327 61 A C -0.291 177.299 177.584 0.009 0.000 1.155 61 A CA -0.695 51.326 52.037 -0.028 0.000 0.803 61 A CB 0.810 19.795 19.000 -0.026 0.000 1.208 61 A HN 0.820 nan 8.150 nan 0.000 0.477 62 E N 2.944 123.169 120.200 0.042 0.000 2.151 62 E HA 0.491 4.838 4.350 -0.005 0.000 0.275 62 E C -1.144 175.490 176.600 0.057 0.000 0.936 62 E CA -0.522 55.914 56.400 0.059 0.000 0.777 62 E CB 0.799 30.557 29.700 0.097 0.000 1.108 62 E HN 0.613 nan 8.360 nan 0.000 0.401 63 I N 6.491 127.080 120.570 0.030 0.000 2.379 63 I HA 0.019 4.186 4.170 -0.005 0.000 0.290 63 I C 0.949 177.073 176.117 0.011 0.000 1.063 63 I CA -0.063 61.249 61.300 0.019 0.000 1.351 63 I CB 0.724 38.727 38.000 0.005 0.000 1.410 63 I HN 0.686 nan 8.210 nan 0.000 0.505 64 L N 5.285 126.517 121.223 0.014 0.000 2.477 64 L HA 0.108 4.444 4.340 -0.005 0.000 0.220 64 L C 0.667 177.524 176.870 -0.023 0.000 1.106 64 L CA 0.308 55.143 54.840 -0.007 0.000 0.851 64 L CB -0.195 41.858 42.059 -0.009 0.000 0.994 64 L HN 0.799 nan 8.230 nan 0.000 0.462 65 S N -2.892 112.797 115.700 -0.018 0.000 2.627 65 S HA 0.560 5.026 4.470 -0.005 0.000 0.268 65 S C 0.262 174.848 174.600 -0.022 0.000 1.130 65 S CA -0.117 58.066 58.200 -0.028 0.000 0.819 65 S CB 1.401 64.586 63.200 -0.026 0.000 1.100 65 S HN 0.201 nan 8.310 nan 0.000 0.465 66 G N -0.737 108.047 108.800 -0.028 0.000 2.199 66 G HA2 -0.158 3.798 3.960 -0.005 0.000 0.254 66 G HA3 -0.158 3.798 3.960 -0.005 0.000 0.254 66 G C -0.096 174.791 174.900 -0.021 0.000 0.982 66 G CA 0.132 45.220 45.100 -0.019 0.000 0.632 66 G HN 1.646 nan 8.290 nan 0.000 0.529 67 V N 0.514 120.406 119.914 -0.038 0.000 2.588 67 V HA 0.816 4.932 4.120 -0.005 0.000 0.304 67 V C 0.116 176.152 176.094 -0.097 0.000 1.042 67 V CA -0.691 61.584 62.300 -0.041 0.000 0.877 67 V CB 1.873 33.682 31.823 -0.022 0.000 0.996 67 V HN 0.529 nan 8.190 nan 0.000 0.425 68 R N 3.505 123.932 120.500 -0.120 0.000 2.564 68 R HA 0.548 4.885 4.340 -0.005 0.000 0.284 68 R C -0.996 175.190 176.300 -0.189 0.000 1.031 68 R CA -0.624 55.289 56.100 -0.312 0.000 0.904 68 R CB 0.912 30.962 30.300 -0.416 0.000 1.199 68 R HN 0.538 nan 8.270 nan 0.000 0.443 69 F N 3.121 123.072 119.950 0.002 0.000 3.091 69 F HA -0.207 4.316 4.527 -0.006 0.000 0.288 69 F C 1.186 176.987 175.800 0.002 0.000 0.907 69 F CA 1.563 59.563 58.000 0.001 0.000 1.028 69 F CB -1.793 37.207 39.000 -0.000 0.000 1.022 69 F HN 1.047 nan 8.300 nan 0.000 0.665 70 G N -1.443 107.425 108.800 0.114 0.000 2.184 70 G HA2 -0.337 3.620 3.960 -0.005 0.000 0.264 70 G HA3 -0.337 3.620 3.960 -0.005 0.000 0.264 70 G C 0.420 175.358 174.900 0.063 0.000 0.975 70 G CA 0.578 45.724 45.100 0.075 0.000 0.642 70 G HN 0.423 nan 8.290 nan 0.000 0.536 71 K N 1.178 121.623 120.400 0.075 0.000 2.267 71 K HA 0.605 4.921 4.320 -0.005 0.000 0.246 71 K C 0.531 177.158 176.600 0.045 0.000 0.954 71 K CA 0.018 56.343 56.287 0.065 0.000 0.824 71 K CB 1.357 33.909 32.500 0.085 0.000 1.167 71 K HN 0.427 nan 8.250 nan 0.000 0.431 72 T N -0.864 113.719 114.554 0.047 0.000 2.919 72 T HA 0.206 4.553 4.350 -0.005 0.000 0.302 72 T C 1.470 176.194 174.700 0.041 0.000 1.031 72 T CA -0.407 61.715 62.100 0.037 0.000 1.127 72 T CB 0.350 69.246 68.868 0.045 0.000 0.952 72 T HN 0.453 nan 8.240 nan 0.000 0.540 73 L N 2.105 123.341 121.223 0.022 0.000 2.341 73 L HA 0.285 4.622 4.340 -0.005 0.000 0.214 73 L C 2.344 179.235 176.870 0.035 0.000 1.115 73 L CA 0.758 55.611 54.840 0.021 0.000 0.820 73 L CB -0.609 41.448 42.059 -0.003 0.000 0.944 73 L HN 1.149 nan 8.230 nan 0.000 0.452 74 G N -0.491 108.332 108.800 0.039 0.000 2.218 74 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.216 74 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.216 74 G C 0.435 175.353 174.900 0.029 0.000 0.994 74 G CA 0.223 45.354 45.100 0.050 0.000 0.637 74 G HN 0.413 nan 8.290 nan 0.000 0.505 75 S N 0.404 116.113 115.700 0.015 0.000 2.686 75 S HA 0.736 5.203 4.470 -0.005 0.000 0.270 75 S C -2.408 172.193 174.600 0.002 0.000 1.194 75 S CA -1.199 57.004 58.200 0.004 0.000 0.990 75 S CB 1.509 64.706 63.200 -0.004 0.000 1.029 75 S HN 0.122 nan 8.310 nan 0.000 0.560 76 P HA 0.274 nan 4.420 nan 0.000 0.268 76 P C -0.988 176.313 177.300 0.002 0.000 1.204 76 P CA 0.078 63.180 63.100 0.002 0.000 0.768 76 P CB 0.121 31.821 31.700 0.001 0.000 0.842 77 I N 2.226 122.800 120.570 0.007 0.000 2.312 77 I HA 0.438 4.605 4.170 -0.005 0.000 0.290 77 I C 0.412 176.538 176.117 0.016 0.000 1.008 77 I CA -0.551 60.752 61.300 0.005 0.000 1.226 77 I CB 1.123 39.124 38.000 0.001 0.000 1.371 77 I HN 0.289 nan 8.210 nan 0.000 0.468 78 A N 8.245 131.074 122.820 0.015 0.000 2.292 78 A HA 0.882 5.198 4.320 -0.005 0.000 0.319 78 A C -0.650 176.959 177.584 0.042 0.000 1.206 78 A CA -0.454 51.600 52.037 0.029 0.000 0.835 78 A CB 0.761 19.771 19.000 0.017 0.000 1.164 78 A HN 0.705 nan 8.150 nan 0.000 0.505 79 L N 1.476 122.738 121.223 0.065 0.000 2.370 79 L HA 0.679 5.016 4.340 -0.005 0.000 0.266 79 L C -1.139 175.825 176.870 0.158 0.000 1.002 79 L CA -0.530 54.357 54.840 0.079 0.000 0.818 79 L CB 2.131 44.211 42.059 0.035 0.000 1.325 79 L HN 0.728 nan 8.230 nan 0.000 0.418 80 F N 3.130 123.062 119.950 -0.030 0.000 2.539 80 F HA 0.597 5.121 4.527 -0.006 0.000 0.318 80 F C -0.846 174.931 175.800 -0.040 0.000 1.135 80 F CA -0.617 57.359 58.000 -0.040 0.000 0.915 80 F CB 1.453 40.422 39.000 -0.051 0.000 1.176 80 F HN 0.205 nan 8.300 nan 0.000 0.440 81 I N 6.624 126.759 120.570 -0.726 0.000 2.388 81 I HA 0.331 4.498 4.170 -0.005 0.000 0.281 81 I C -0.028 175.592 176.117 -0.829 0.000 1.046 81 I CA -0.701 60.270 61.300 -0.548 0.000 1.187 81 I CB 0.955 38.763 38.000 -0.320 0.000 1.351 81 I HN 0.509 nan 8.210 nan 0.000 0.472 82 R N 5.447 125.551 120.500 -0.659 0.000 2.458 82 R HA 0.051 4.388 4.340 -0.005 0.000 0.303 82 R C -0.170 175.999 176.300 -0.217 0.000 1.013 82 R CA -0.097 55.756 56.100 -0.412 0.000 1.026 82 R CB 0.345 30.625 30.300 -0.033 0.000 0.948 82 R HN 0.488 nan 8.270 nan 0.000 0.417 83 N N 5.071 123.669 118.700 -0.170 0.000 2.549 83 N HA 0.003 4.740 4.740 -0.005 0.000 0.267 83 N C 0.476 176.027 175.510 0.069 0.000 1.182 83 N CA 0.141 53.166 53.050 -0.043 0.000 1.019 83 N CB 0.653 39.144 38.487 0.006 0.000 1.380 83 N HN 0.561 nan 8.380 nan 0.000 0.505 84 R N 0.672 121.197 120.500 0.042 0.000 2.153 84 R HA -0.163 4.173 4.340 -0.005 0.000 0.252 84 R C 0.479 176.851 176.300 0.120 0.000 1.158 84 R CA 1.423 57.570 56.100 0.078 0.000 0.975 84 R CB -0.095 30.228 30.300 0.037 0.000 0.871 84 R HN 0.564 nan 8.270 nan 0.000 0.450 85 D N -0.769 119.701 120.400 0.116 0.000 2.690 85 D HA -0.088 4.549 4.640 -0.005 0.000 0.236 85 D C 0.690 177.086 176.300 0.160 0.000 1.218 85 D CA -0.223 53.840 54.000 0.106 0.000 0.829 85 D CB -0.350 40.490 40.800 0.066 0.000 1.009 85 D HN 0.295 nan 8.370 nan 0.000 0.482 86 W N 2.302 123.617 121.300 0.025 0.000 2.611 86 W HA 0.018 4.674 4.660 -0.006 0.000 0.251 86 W C 0.972 177.503 176.519 0.020 0.000 1.265 86 W CA -0.056 57.309 57.345 0.034 0.000 1.295 86 W CB -0.034 29.455 29.460 0.047 0.000 1.129 86 W HN 0.082 nan 8.180 nan 0.000 0.630 115 D N -1.619 118.808 120.400 0.044 0.000 2.846 115 D HA 0.135 4.771 4.640 -0.005 0.000 0.200 115 D C 1.646 177.977 176.300 0.050 0.000 1.421 115 D CA 0.731 54.759 54.000 0.046 0.000 1.400 115 D CB -0.282 40.542 40.800 0.039 0.000 1.461 115 D HN 0.226 nan 8.370 nan 0.000 0.352 116 L N 1.955 123.203 121.223 0.041 0.000 1.989 116 L HA -0.099 4.238 4.340 -0.005 0.000 0.211 116 L C 2.134 179.029 176.870 0.042 0.000 1.071 116 L CA 2.004 56.866 54.840 0.038 0.000 0.749 116 L CB -0.835 41.241 42.059 0.029 0.000 0.890 116 L HN -0.097 nan 8.230 nan 0.000 0.431 117 S N -0.217 115.508 115.700 0.040 0.000 2.370 117 S HA -0.157 4.310 4.470 -0.005 0.000 0.226 117 S C 1.870 176.504 174.600 0.056 0.000 1.033 117 S CA 1.234 59.456 58.200 0.037 0.000 1.011 117 S CB -1.083 62.137 63.200 0.034 0.000 0.852 117 S HN 0.721 nan 8.310 nan 0.000 0.457 118 G N 0.931 109.787 108.800 0.093 0.000 2.403 118 G HA2 0.037 3.994 3.960 -0.005 0.000 0.216 118 G HA3 0.037 3.994 3.960 -0.005 0.000 0.216 118 G C 1.413 176.429 174.900 0.193 0.000 1.154 118 G CA 0.813 46.021 45.100 0.179 0.000 0.784 118 G HN 0.557 nan 8.290 nan 0.000 0.538 119 G N 1.231 110.100 108.800 0.116 0.000 2.421 119 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.216 119 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.216 119 G C 1.761 176.710 174.900 0.082 0.000 1.171 119 G CA 0.871 46.031 45.100 0.099 0.000 0.775 119 G HN 0.428 nan 8.290 nan 0.000 0.543 120 I N 0.531 121.131 120.570 0.050 0.000 2.142 120 I HA -0.166 4.000 4.170 -0.005 0.000 0.240 120 I C 2.701 178.814 176.117 -0.007 0.000 1.078 120 I CA 1.608 62.920 61.300 0.020 0.000 1.343 120 I CB -0.253 37.751 38.000 0.007 0.000 1.046 120 I HN 0.162 nan 8.210 nan 0.000 0.405 121 K N 0.708 121.087 120.400 -0.035 0.000 2.044 121 K HA -0.229 4.087 4.320 -0.005 0.000 0.210 121 K C 1.621 178.054 176.600 -0.279 0.000 1.049 121 K CA 1.982 58.162 56.287 -0.179 0.000 0.927 121 K CB -0.162 32.189 32.500 -0.249 0.000 0.713 121 K HN 0.265 nan 8.250 nan 0.000 0.443 122 Y N 0.301 120.607 120.300 0.009 0.000 2.468 122 Y HA 0.134 4.680 4.550 -0.005 0.000 0.268 122 Y C 0.167 176.073 175.900 0.009 0.000 1.177 122 Y CA -0.049 58.056 58.100 0.009 0.000 1.265 122 Y CB 0.087 38.553 38.460 0.010 0.000 1.103 122 Y HN 0.252 nan 8.280 nan 0.000 0.522 123 N N 1.404 120.167 118.700 0.106 0.000 2.725 123 N HA -0.208 4.528 4.740 -0.005 0.000 0.251 123 N C -1.212 174.349 175.510 0.085 0.000 1.031 123 N CA 0.373 53.467 53.050 0.073 0.000 0.720 123 N CB -0.721 37.797 38.487 0.053 0.000 0.930 123 N HN 0.175 nan 8.380 nan 0.000 0.543 124 Q N 0.499 120.359 119.800 0.099 0.000 2.430 124 Q HA 0.216 4.552 4.340 -0.005 0.000 0.245 124 Q C 1.159 177.191 176.000 0.054 0.000 1.021 124 Q CA -0.389 55.459 55.803 0.076 0.000 0.867 124 Q CB 1.283 30.070 28.738 0.081 0.000 1.210 124 Q HN 0.367 nan 8.270 nan 0.000 0.487 125 R N 1.585 122.110 120.500 0.042 0.000 2.081 125 R HA -0.120 4.217 4.340 -0.005 0.000 0.235 125 R C 0.285 176.604 176.300 0.031 0.000 1.131 125 R CA 1.272 57.391 56.100 0.032 0.000 0.960 125 R CB 0.223 30.539 30.300 0.026 0.000 0.856 125 R HN 0.419 nan 8.270 nan 0.000 0.436 126 D N 0.241 120.659 120.400 0.030 0.000 2.393 126 D HA 0.010 4.646 4.640 -0.005 0.000 0.232 126 D C 0.799 177.118 176.300 0.032 0.000 1.192 126 D CA 0.019 54.036 54.000 0.028 0.000 0.882 126 D CB 0.583 41.398 40.800 0.024 0.000 1.038 126 D HN 0.183 nan 8.370 nan 0.000 0.499 127 L N 3.327 124.570 121.223 0.033 0.000 2.450 127 L HA -0.083 4.253 4.340 -0.005 0.000 0.224 127 L C 2.375 179.265 176.870 0.034 0.000 1.149 127 L CA 0.427 55.289 54.840 0.036 0.000 0.816 127 L CB -0.260 41.820 42.059 0.036 0.000 0.932 127 L HN 0.388 nan 8.230 nan 0.000 0.449 128 R N 0.629 121.150 120.500 0.034 0.000 2.152 128 R HA -0.138 4.199 4.340 -0.005 0.000 0.232 128 R C 1.830 178.151 176.300 0.034 0.000 1.117 128 R CA 1.206 57.330 56.100 0.041 0.000 0.981 128 R CB 0.001 30.327 30.300 0.044 0.000 0.870 128 R HN 0.398 nan 8.270 nan 0.000 0.451 129 N N 0.441 119.155 118.700 0.023 0.000 2.381 129 N HA -0.108 4.628 4.740 -0.005 0.000 0.182 129 N C 1.334 176.831 175.510 -0.021 0.000 1.025 129 N CA 0.849 53.901 53.050 0.003 0.000 0.888 129 N CB 0.081 38.568 38.487 0.000 0.000 0.965 129 N HN 0.272 nan 8.380 nan 0.000 0.438 130 I N 0.105 120.674 120.570 -0.001 0.000 2.628 130 I HA -0.030 4.137 4.170 -0.005 0.000 0.255 130 I C 2.125 178.243 176.117 0.002 0.000 1.119 130 I CA 0.306 61.602 61.300 -0.005 0.000 1.448 130 I CB -1.007 37.017 38.000 0.040 0.000 1.133 130 I HN 0.034 nan 8.210 nan 0.000 0.438 131 L N 1.466 122.700 121.223 0.018 0.000 2.012 131 L HA -0.164 4.173 4.340 -0.005 0.000 0.210 131 L C 2.444 179.317 176.870 0.004 0.000 1.073 131 L CA 1.916 56.768 54.840 0.020 0.000 0.748 131 L CB -0.706 41.375 42.059 0.037 0.000 0.891 131 L HN 0.135 nan 8.230 nan 0.000 0.431 132 E N -0.309 119.895 120.200 0.006 0.000 2.171 132 E HA -0.283 4.064 4.350 -0.005 0.000 0.197 132 E C 2.325 178.902 176.600 -0.038 0.000 0.997 132 E CA 1.320 57.712 56.400 -0.013 0.000 0.810 132 E CB -0.203 29.508 29.700 0.018 0.000 0.738 132 E HN 0.384 nan 8.360 nan 0.000 0.467 133 R N 0.249 120.728 120.500 -0.034 0.000 2.175 133 R HA 0.181 4.517 4.340 -0.005 0.000 0.202 133 R C 1.843 178.129 176.300 -0.024 0.000 1.018 133 R CA 1.112 57.188 56.100 -0.040 0.000 1.029 133 R CB -0.343 29.919 30.300 -0.063 0.000 0.959 133 R HN 0.061 nan 8.270 nan 0.000 0.480 134 A N 0.034 122.847 122.820 -0.012 0.000 2.067 134 A HA 0.081 4.398 4.320 -0.005 0.000 0.217 134 A C 1.051 178.641 177.584 0.010 0.000 1.156 134 A CA 0.645 52.687 52.037 0.008 0.000 0.683 134 A CB -0.545 18.467 19.000 0.021 0.000 0.808 134 A HN 0.352 nan 8.150 nan 0.000 0.455 135 S N -0.323 115.373 115.700 -0.006 0.000 2.561 135 S HA 0.201 4.668 4.470 -0.005 0.000 0.294 135 S C 1.345 175.950 174.600 0.008 0.000 1.294 135 S CA 0.182 58.378 58.200 -0.008 0.000 1.055 135 S CB 0.623 63.790 63.200 -0.056 0.000 0.819 135 S HN 0.964 nan 8.310 nan 0.000 0.503 136 A N 4.471 127.314 122.820 0.038 0.000 2.178 136 A HA -0.053 4.264 4.320 -0.005 0.000 0.218 136 A C 2.008 179.628 177.584 0.060 0.000 1.157 136 A CA 1.572 53.651 52.037 0.071 0.000 0.689 136 A CB -0.551 18.525 19.000 0.126 0.000 0.787 136 A HN 0.891 nan 8.150 nan 0.000 0.465 137 R N 0.793 121.293 120.500 -0.000 0.000 2.159 137 R HA -0.148 4.189 4.340 -0.005 0.000 0.237 137 R C 1.870 178.146 176.300 -0.040 0.000 1.131 137 R CA 1.793 57.860 56.100 -0.055 0.000 0.982 137 R CB -0.493 29.732 30.300 -0.126 0.000 0.868 137 R HN 0.548 nan 8.270 nan 0.000 0.453 138 E N 0.056 120.244 120.200 -0.020 0.000 2.153 138 E HA -0.158 4.189 4.350 -0.005 0.000 0.194 138 E C 1.290 177.897 176.600 0.012 0.000 0.988 138 E CA 1.846 58.241 56.400 -0.008 0.000 0.811 138 E CB -0.228 29.476 29.700 0.006 0.000 0.746 138 E HN 0.583 nan 8.360 nan 0.000 0.466 139 T N -1.656 112.915 114.554 0.028 0.000 2.897 139 T HA -0.031 4.316 4.350 -0.005 0.000 0.271 139 T C 1.929 176.639 174.700 0.016 0.000 1.084 139 T CA 1.354 63.475 62.100 0.037 0.000 1.123 139 T CB -0.329 68.572 68.868 0.054 0.000 0.865 139 T HN 0.199 nan 8.240 nan 0.000 0.496 140 A N 1.698 124.517 122.820 -0.002 0.000 1.933 140 A HA 0.366 4.682 4.320 -0.005 0.000 0.218 140 A C 2.824 180.387 177.584 -0.036 0.000 1.175 140 A CA 1.641 53.662 52.037 -0.027 0.000 0.628 140 A CB -1.317 17.647 19.000 -0.060 0.000 0.814 140 A HN 0.766 nan 8.150 nan 0.000 0.444 141 A N -0.282 122.522 122.820 -0.027 0.000 1.969 141 A HA -0.104 4.213 4.320 -0.005 0.000 0.218 141 A C 2.206 179.785 177.584 -0.007 0.000 1.169 141 A CA 1.392 53.420 52.037 -0.016 0.000 0.635 141 A CB -0.373 18.633 19.000 0.010 0.000 0.810 141 A HN 0.548 nan 8.150 nan 0.000 0.445 142 R N -0.800 119.705 120.500 0.010 0.000 2.115 142 R HA -0.020 4.316 4.340 -0.005 0.000 0.226 142 R C 1.886 178.142 176.300 -0.074 0.000 1.100 142 R CA 1.237 57.329 56.100 -0.012 0.000 0.980 142 R CB -0.360 29.968 30.300 0.047 0.000 0.875 142 R HN 0.372 nan 8.270 nan 0.000 0.445 143 V N 0.832 120.716 119.914 -0.050 0.000 2.427 143 V HA -0.178 3.939 4.120 -0.005 0.000 0.248 143 V C 2.340 178.392 176.094 -0.069 0.000 1.051 143 V CA 1.851 64.116 62.300 -0.060 0.000 1.048 143 V CB -0.500 31.296 31.823 -0.045 0.000 0.666 143 V HN 0.381 nan 8.190 nan 0.000 0.456 144 A N -0.208 122.573 122.820 -0.064 0.000 1.898 144 A HA -0.136 4.181 4.320 -0.005 0.000 0.216 144 A C 2.383 179.917 177.584 -0.083 0.000 1.181 144 A CA 1.948 53.950 52.037 -0.059 0.000 0.620 144 A CB -0.579 18.391 19.000 -0.049 0.000 0.819 144 A HN 0.327 nan 8.150 nan 0.000 0.442 145 V N -0.147 119.686 119.914 -0.135 0.000 2.358 145 V HA -0.142 3.975 4.120 -0.005 0.000 0.246 145 V C 2.810 178.776 176.094 -0.213 0.000 1.047 145 V CA 1.853 64.019 62.300 -0.224 0.000 1.035 145 V CB -1.331 30.209 31.823 -0.472 0.000 0.658 145 V HN 0.607 nan 8.190 nan 0.000 0.452 146 G N -0.289 108.397 108.800 -0.191 0.000 2.442 146 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.219 146 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.219 146 G C 1.761 176.615 174.900 -0.076 0.000 1.141 146 G CA 1.025 46.042 45.100 -0.137 0.000 0.763 146 G HN 0.602 nan 8.290 nan 0.000 0.554 147 A N 0.118 122.903 122.820 -0.058 0.000 1.940 147 A HA 0.058 4.375 4.320 -0.005 0.000 0.219 147 A C 2.584 180.167 177.584 -0.003 0.000 1.176 147 A CA 1.848 53.873 52.037 -0.019 0.000 0.631 147 A CB -0.495 18.500 19.000 -0.007 0.000 0.814 147 A HN 0.275 nan 8.150 nan 0.000 0.446 148 V N -1.008 118.894 119.914 -0.020 0.000 2.358 148 V HA -0.282 3.835 4.120 -0.005 0.000 0.246 148 V C 2.573 178.694 176.094 0.044 0.000 1.047 148 V CA 1.925 64.227 62.300 0.004 0.000 1.035 148 V CB -1.069 30.740 31.823 -0.023 0.000 0.658 148 V HN 0.707 nan 8.190 nan 0.000 0.452 149 C N -0.324 118.984 119.300 0.014 0.000 2.435 149 C HA -0.105 4.352 4.460 -0.005 0.000 0.279 149 C C 2.724 177.795 174.990 0.135 0.000 1.321 149 C CA 0.629 59.697 59.018 0.083 0.000 1.752 149 C CB -0.960 26.783 27.740 0.004 0.000 1.959 149 C HN 0.523 nan 8.230 nan 0.000 0.500 150 K N 1.071 121.504 120.400 0.055 0.000 2.057 150 K HA -0.176 4.141 4.320 -0.005 0.000 0.207 150 K C 2.135 178.763 176.600 0.047 0.000 1.049 150 K CA 1.353 57.660 56.287 0.034 0.000 0.931 150 K CB -0.160 32.342 32.500 0.003 0.000 0.714 150 K HN 0.236 nan 8.250 nan 0.000 0.440 151 K N 1.070 121.507 120.400 0.062 0.000 2.057 151 K HA -0.154 4.162 4.320 -0.005 0.000 0.207 151 K C 1.793 178.439 176.600 0.076 0.000 1.049 151 K CA 1.217 57.532 56.287 0.048 0.000 0.931 151 K CB -0.539 31.991 32.500 0.049 0.000 0.714 151 K HN 0.057 nan 8.250 nan 0.000 0.440 152 F N 0.453 120.407 119.950 0.008 0.000 2.095 152 F HA -0.162 4.363 4.527 -0.005 0.000 0.298 152 F C 1.586 177.473 175.800 0.145 0.000 1.104 152 F CA 1.264 59.297 58.000 0.056 0.000 1.232 152 F CB -0.524 38.520 39.000 0.074 0.000 0.987 152 F HN 0.042 nan 8.300 nan 0.000 0.475 153 L N 0.734 121.952 121.223 -0.008 0.000 2.083 153 L HA -0.178 4.159 4.340 -0.005 0.000 0.209 153 L C 2.911 179.744 176.870 -0.063 0.000 1.083 153 L CA 2.068 56.867 54.840 -0.068 0.000 0.752 153 L CB -1.513 40.551 42.059 0.008 0.000 0.899 153 L HN 0.449 nan 8.230 nan 0.000 0.433 154 S N -1.563 114.088 115.700 -0.081 0.000 2.419 154 S HA -0.164 4.303 4.470 -0.005 0.000 0.233 154 S C 1.660 176.134 174.600 -0.210 0.000 1.016 154 S CA 0.813 58.950 58.200 -0.104 0.000 0.974 154 S CB -0.466 62.691 63.200 -0.073 0.000 0.786 154 S HN 0.430 nan 8.310 nan 0.000 0.492 155 E N 0.600 120.585 120.200 -0.358 0.000 2.401 155 E HA -0.012 4.335 4.350 -0.005 0.000 0.199 155 E C 0.345 176.407 176.600 -0.896 0.000 1.023 155 E CA 0.681 56.715 56.400 -0.610 0.000 0.859 155 E CB -0.288 28.945 29.700 -0.779 0.000 0.780 155 E HN 0.788 nan 8.360 nan 0.000 0.523 156 F N -0.974 118.700 119.950 -0.460 0.000 2.661 156 F HA 0.304 4.829 4.527 -0.004 0.000 0.306 156 F C 1.572 177.159 175.800 -0.355 0.000 1.094 156 F CA 0.274 57.900 58.000 -0.625 0.000 1.254 156 F CB 0.825 39.206 39.000 -1.032 0.000 1.040 156 F HN 0.005 nan 8.300 nan 0.000 0.562 157 G N 1.171 109.909 108.800 -0.104 0.000 2.159 157 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.256 157 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.256 157 G C 0.278 175.184 174.900 0.008 0.000 0.977 157 G CA -0.138 44.946 45.100 -0.028 0.000 0.652 157 G HN 0.313 nan 8.290 nan 0.000 0.531 158 I N 1.018 121.586 120.570 -0.002 0.000 2.416 158 I HA 0.307 4.474 4.170 -0.005 0.000 0.288 158 I C 0.537 176.654 176.117 -0.001 0.000 1.051 158 I CA 0.063 61.372 61.300 0.014 0.000 1.375 158 I CB 0.925 38.922 38.000 -0.005 0.000 1.407 158 I HN -0.000 nan 8.210 nan 0.000 0.516 159 K N 7.255 127.666 120.400 0.019 0.000 2.259 159 K HA 0.706 5.023 4.320 -0.005 0.000 0.252 159 K C -0.985 175.576 176.600 -0.065 0.000 0.936 159 K CA -0.640 55.644 56.287 -0.004 0.000 0.810 159 K CB 2.563 35.093 32.500 0.051 0.000 1.143 159 K HN 0.455 nan 8.250 nan 0.000 0.427 160 I N 1.413 121.869 120.570 -0.189 0.000 2.465 160 I HA 0.513 4.680 4.170 -0.005 0.000 0.291 160 I C 0.055 175.771 176.117 -0.669 0.000 1.014 160 I CA -0.540 60.534 61.300 -0.376 0.000 1.093 160 I CB 2.186 40.043 38.000 -0.239 0.000 1.267 160 I HN 0.797 nan 8.210 nan 0.000 0.431 161 G N 3.103 111.151 108.800 -1.253 0.000 2.687 161 G HA2 0.802 4.759 3.960 -0.005 0.000 0.291 161 G HA3 0.802 4.759 3.960 -0.005 0.000 0.291 161 G C -1.409 172.904 174.900 -0.978 0.000 1.420 161 G CA -0.388 43.894 45.100 -1.364 0.000 0.796 161 G HN 0.693 nan 8.290 nan 0.000 0.485 162 S N -1.631 114.032 115.700 -0.062 0.000 2.636 162 S HA 0.866 5.333 4.470 -0.005 0.000 0.266 162 S C -1.382 173.421 174.600 0.338 0.000 1.147 162 S CA -0.759 57.462 58.200 0.036 0.000 0.815 162 S CB 1.437 64.577 63.200 -0.101 0.000 1.119 162 S HN 2.058 nan 8.310 nan 0.000 0.470 163 F N -1.693 118.423 119.950 0.276 0.000 2.703 163 F HA 0.720 5.243 4.527 -0.006 0.000 0.308 163 F C -1.333 174.570 175.800 0.172 0.000 1.126 163 F CA -1.430 56.673 58.000 0.172 0.000 0.959 163 F CB 0.660 39.760 39.000 0.167 0.000 1.297 163 F HN 0.485 nan 8.300 nan 0.000 0.441 164 V N 2.271 122.355 119.914 0.283 0.000 2.614 164 V HA 0.194 4.310 4.120 -0.005 0.000 0.291 164 V C 0.430 176.677 176.094 0.256 0.000 1.049 164 V CA -0.126 62.300 62.300 0.209 0.000 1.038 164 V CB 1.276 33.129 31.823 0.049 0.000 0.980 164 V HN 0.866 nan 8.190 nan 0.000 0.481 165 V N 3.267 123.328 119.914 0.246 0.000 3.523 165 V HA 0.206 4.323 4.120 -0.005 0.000 0.255 165 V C 0.578 176.783 176.094 0.186 0.000 1.226 165 V CA 1.230 63.681 62.300 0.251 0.000 1.092 165 V CB 0.995 32.992 31.823 0.290 0.000 0.817 165 V HN 1.025 nan 8.190 nan 0.000 0.458 166 S N -0.570 115.227 115.700 0.163 0.000 2.565 166 S HA 0.666 5.133 4.470 -0.005 0.000 0.274 166 S C -1.371 173.348 174.600 0.200 0.000 1.144 166 S CA -0.657 57.664 58.200 0.202 0.000 0.849 166 S CB 1.961 65.263 63.200 0.169 0.000 1.103 166 S HN 0.031 nan 8.310 nan 0.000 0.455 167 I N 2.210 122.960 120.570 0.299 0.000 2.534 167 I HA 0.610 4.777 4.170 -0.005 0.000 0.286 167 I C 0.880 177.216 176.117 0.365 0.000 1.094 167 I CA 0.177 61.656 61.300 0.298 0.000 1.055 167 I CB 1.246 39.455 38.000 0.348 0.000 1.225 167 I HN 1.383 nan 8.210 nan 0.000 0.435 168 G N 5.328 114.291 108.800 0.273 0.000 2.547 168 G HA2 -0.252 3.704 3.960 -0.005 0.000 0.271 168 G HA3 -0.252 3.704 3.960 -0.005 0.000 0.271 168 G C 0.468 175.493 174.900 0.208 0.000 1.209 168 G CA -0.040 45.239 45.100 0.298 0.000 0.959 168 G HN 0.554 nan 8.290 nan 0.000 0.563 169 Q N 0.595 120.501 119.800 0.177 0.000 2.451 169 Q HA 0.078 4.414 4.340 -0.005 0.000 0.206 169 Q C 1.378 177.323 176.000 -0.091 0.000 0.947 169 Q CA 0.876 56.692 55.803 0.022 0.000 0.937 169 Q CB 0.142 28.878 28.738 -0.003 0.000 1.025 169 Q HN 0.568 nan 8.270 nan 0.000 0.511 170 K N 1.769 122.077 120.400 -0.154 0.000 2.267 170 K HA 0.150 4.467 4.320 -0.005 0.000 0.282 170 K C -0.697 175.961 176.600 0.097 0.000 1.078 170 K CA 0.083 56.242 56.287 -0.213 0.000 0.903 170 K CB 0.501 32.665 32.500 -0.559 0.000 1.111 170 K HN -0.058 nan 8.250 nan 0.000 0.475 171 E N 2.218 122.458 120.200 0.068 0.000 2.235 171 E HA 0.220 4.566 4.350 -0.005 0.000 0.265 171 E C -0.865 175.846 176.600 0.185 0.000 0.940 171 E CA -1.184 55.314 56.400 0.165 0.000 0.819 171 E CB 2.205 31.960 29.700 0.091 0.000 1.206 171 E HN 0.220 nan 8.360 nan 0.000 0.409 172 V N 3.852 123.896 119.914 0.216 0.000 2.370 172 V HA -0.044 4.073 4.120 -0.005 0.000 0.257 172 V C 1.097 177.196 176.094 0.007 0.000 1.064 172 V CA 0.096 62.475 62.300 0.132 0.000 0.975 172 V CB 0.285 32.182 31.823 0.124 0.000 1.067 172 V HN 0.646 nan 8.190 nan 0.000 0.485 173 E N 3.790 123.956 120.200 -0.056 0.000 2.085 173 E HA -0.207 4.140 4.350 -0.005 0.000 0.194 173 E C 2.002 178.543 176.600 -0.099 0.000 0.994 173 E CA 1.335 57.692 56.400 -0.073 0.000 0.801 173 E CB -0.019 29.626 29.700 -0.092 0.000 0.743 173 E HN 0.862 nan 8.360 nan 0.000 0.453 174 E N 0.645 120.710 120.200 -0.225 0.000 2.331 174 E HA -0.159 4.188 4.350 -0.005 0.000 0.199 174 E C 1.757 178.308 176.600 -0.081 0.000 1.008 174 E CA 0.660 56.924 56.400 -0.226 0.000 0.843 174 E CB -0.352 29.019 29.700 -0.547 0.000 0.761 174 E HN 0.340 nan 8.360 nan 0.000 0.507 175 L N 0.398 121.597 121.223 -0.040 0.000 2.769 175 L HA 0.177 4.514 4.340 -0.005 0.000 0.240 175 L C 2.077 179.070 176.870 0.205 0.000 1.163 175 L CA -0.325 54.580 54.840 0.109 0.000 0.962 175 L CB 0.090 42.186 42.059 0.061 0.000 1.258 175 L HN -0.115 nan 8.230 nan 0.000 0.513 176 K N 1.137 121.596 120.400 0.099 0.000 2.032 176 K HA -0.164 4.153 4.320 -0.005 0.000 0.209 176 K C 0.585 177.219 176.600 0.058 0.000 1.048 176 K CA 1.278 57.609 56.287 0.072 0.000 0.927 176 K CB -0.091 32.428 32.500 0.033 0.000 0.712 176 K HN 0.239 nan 8.250 nan 0.000 0.441 177 D N 1.478 121.918 120.400 0.067 0.000 2.343 177 D HA -0.013 4.624 4.640 -0.005 0.000 0.255 177 D C -0.176 176.095 176.300 -0.048 0.000 1.187 177 D CA -0.018 53.990 54.000 0.014 0.000 0.875 177 D CB 0.751 41.577 40.800 0.043 0.000 1.136 177 D HN -0.128 nan 8.370 nan 0.000 0.469 178 K N 2.586 122.786 120.400 -0.333 0.000 2.745 178 K HA 0.090 4.407 4.320 -0.005 0.000 0.223 178 K C 1.275 177.329 176.600 -0.911 0.000 1.057 178 K CA -0.111 55.578 56.287 -0.996 0.000 1.217 178 K CB 0.100 31.767 32.500 -1.389 0.000 0.993 178 K HN 0.251 nan 8.250 nan 0.000 0.478 179 S N 0.576 116.066 115.700 -0.349 0.000 2.402 179 S HA -0.156 4.311 4.470 -0.005 0.000 0.229 179 S C 1.535 176.099 174.600 -0.060 0.000 1.021 179 S CA 0.876 58.993 58.200 -0.140 0.000 0.974 179 S CB -0.344 62.862 63.200 0.010 0.000 0.800 179 S HN 0.621 nan 8.310 nan 0.000 0.484 180 Y N -0.546 119.785 120.300 0.052 0.000 2.716 180 Y HA 0.113 4.660 4.550 -0.005 0.000 0.302 180 Y C 1.387 177.463 175.900 0.294 0.000 1.160 180 Y CA 0.022 58.217 58.100 0.159 0.000 1.362 180 Y CB -0.943 37.676 38.460 0.265 0.000 0.988 180 Y HN 0.082 nan 8.280 nan 0.000 0.546 181 F N 1.369 121.181 119.950 -0.230 0.000 2.333 181 F HA 0.052 4.576 4.527 -0.006 0.000 0.300 181 F C 2.150 177.948 175.800 -0.004 0.000 1.083 181 F CA 0.265 58.198 58.000 -0.111 0.000 1.395 181 F CB -0.846 38.069 39.000 -0.143 0.000 1.056 181 F HN 0.311 nan 8.300 nan 0.000 0.529 182 A N -0.966 121.972 122.820 0.197 0.000 2.460 182 A HA 0.121 4.437 4.320 -0.005 0.000 0.258 182 A C 0.570 178.212 177.584 0.097 0.000 1.300 182 A CA -0.081 52.035 52.037 0.131 0.000 0.913 182 A CB -0.528 18.542 19.000 0.116 0.000 1.031 182 A HN 0.139 nan 8.150 nan 0.000 0.512 183 N N 0.493 119.255 118.700 0.104 0.000 2.626 183 N HA 0.270 5.007 4.740 -0.005 0.000 0.249 183 N C -2.539 172.965 175.510 -0.009 0.000 1.021 183 N CA -1.562 51.517 53.050 0.048 0.000 0.886 183 N CB 1.742 40.264 38.487 0.058 0.000 1.149 183 N HN -0.130 nan 8.380 nan 0.000 0.517 184 P HA -0.117 nan 4.420 nan 0.000 0.216 184 P C 0.625 177.865 177.300 -0.101 0.000 1.153 184 P CA 1.382 64.447 63.100 -0.057 0.000 0.858 184 P CB 0.611 32.301 31.700 -0.016 0.000 0.789 185 E N -0.344 119.802 120.200 -0.090 0.000 2.051 185 E HA -0.163 4.183 4.350 -0.005 0.000 0.192 185 E C 1.929 178.402 176.600 -0.212 0.000 0.991 185 E CA 1.259 57.590 56.400 -0.115 0.000 0.799 185 E CB -0.609 29.035 29.700 -0.094 0.000 0.748 185 E HN 0.238 nan 8.360 nan 0.000 0.449 186 K N 0.154 120.397 120.400 -0.262 0.000 2.026 186 K HA -0.075 4.242 4.320 -0.005 0.000 0.208 186 K C 2.183 178.359 176.600 -0.708 0.000 1.048 186 K CA 0.997 56.958 56.287 -0.543 0.000 0.929 186 K CB -0.274 31.982 32.500 -0.406 0.000 0.713 186 K HN 0.091 nan 8.250 nan 0.000 0.439 187 L N 0.754 121.745 121.223 -0.388 0.000 2.012 187 L HA -0.239 4.098 4.340 -0.005 0.000 0.210 187 L C 2.477 179.120 176.870 -0.379 0.000 1.073 187 L CA 0.739 55.311 54.840 -0.447 0.000 0.748 187 L CB -0.476 41.063 42.059 -0.866 0.000 0.891 187 L HN 0.191 nan 8.230 nan 0.000 0.431 188 L N -0.844 120.237 121.223 -0.237 0.000 2.046 188 L HA -0.211 4.125 4.340 -0.005 0.000 0.208 188 L C 2.701 179.618 176.870 0.079 0.000 1.077 188 L CA 1.885 56.776 54.840 0.084 0.000 0.747 188 L CB -0.610 41.483 42.059 0.057 0.000 0.896 188 L HN 0.162 nan 8.230 nan 0.000 0.432 189 S N -1.761 113.858 115.700 -0.135 0.000 2.356 189 S HA -0.201 4.266 4.470 -0.005 0.000 0.223 189 S C 2.019 176.537 174.600 -0.138 0.000 1.032 189 S CA 1.175 59.269 58.200 -0.177 0.000 1.005 189 S CB -0.426 62.576 63.200 -0.330 0.000 0.867 189 S HN 0.562 nan 8.310 nan 0.000 0.449 190 Y N 1.058 121.207 120.300 -0.251 0.000 2.207 190 Y HA -0.076 4.471 4.550 -0.005 0.000 0.287 190 Y C 2.429 178.245 175.900 -0.140 0.000 1.156 190 Y CA 1.272 59.092 58.100 -0.467 0.000 1.182 190 Y CB -1.465 36.381 38.460 -1.024 0.000 0.979 190 Y HN 0.559 nan 8.280 nan 0.000 0.521 191 H N 0.212 119.452 119.070 0.283 0.000 2.326 191 H HA -0.098 4.454 4.556 -0.007 0.000 0.301 191 H C 1.920 177.352 175.328 0.174 0.000 1.081 191 H CA 1.992 58.273 56.048 0.388 0.000 1.334 191 H CB 0.176 30.256 29.762 0.530 0.000 1.385 191 H HN 0.071 nan 8.280 nan 0.000 0.504 192 E N 1.156 121.394 120.200 0.064 0.000 2.049 192 E HA -0.178 4.169 4.350 -0.005 0.000 0.198 192 E C 2.179 178.722 176.600 -0.095 0.000 1.007 192 E CA 1.310 57.688 56.400 -0.037 0.000 0.809 192 E CB -0.252 29.457 29.700 0.015 0.000 0.749 192 E HN 0.573 nan 8.360 nan 0.000 0.450 193 K N 0.651 120.995 120.400 -0.093 0.000 2.057 193 K HA -0.061 4.256 4.320 -0.005 0.000 0.207 193 K C 2.223 178.757 176.600 -0.111 0.000 1.049 193 K CA 1.203 57.421 56.287 -0.116 0.000 0.931 193 K CB -0.243 32.142 32.500 -0.192 0.000 0.714 193 K HN 0.094 nan 8.250 nan 0.000 0.440 194 A N 1.899 124.655 122.820 -0.108 0.000 1.948 194 A HA -0.218 4.099 4.320 -0.005 0.000 0.220 194 A C 1.836 179.353 177.584 -0.113 0.000 1.177 194 A CA 1.622 53.613 52.037 -0.076 0.000 0.636 194 A CB -0.357 18.655 19.000 0.021 0.000 0.815 194 A HN 0.199 nan 8.150 nan 0.000 0.449 195 E N 0.347 120.437 120.200 -0.183 0.000 2.333 195 E HA -0.130 4.217 4.350 -0.005 0.000 0.198 195 E C 0.553 177.106 176.600 -0.078 0.000 1.007 195 E CA 1.002 57.311 56.400 -0.152 0.000 0.845 195 E CB -0.244 29.350 29.700 -0.176 0.000 0.766 195 E HN 0.642 nan 8.360 nan 0.000 0.507 196 D N -0.380 119.980 120.400 -0.067 0.000 2.369 196 D HA 0.009 4.646 4.640 -0.005 0.000 0.211 196 D C 0.435 176.719 176.300 -0.028 0.000 1.077 196 D CA 0.123 54.101 54.000 -0.038 0.000 0.842 196 D CB 0.481 41.262 40.800 -0.032 0.000 0.947 196 D HN -0.099 nan 8.370 nan 0.000 0.509 197 S N 0.443 116.120 115.700 -0.038 0.000 2.554 197 S HA 0.108 4.575 4.470 -0.005 0.000 0.278 197 S C 1.147 175.732 174.600 -0.025 0.000 1.242 197 S CA -0.488 57.696 58.200 -0.025 0.000 1.051 197 S CB 1.593 64.770 63.200 -0.037 0.000 0.986 197 S HN -0.053 nan 8.310 nan 0.000 0.502 198 E N 3.144 123.339 120.200 -0.008 0.000 2.268 198 E HA -0.016 4.331 4.350 -0.005 0.000 0.195 198 E C 0.668 177.257 176.600 -0.018 0.000 0.995 198 E CA 0.850 57.248 56.400 -0.003 0.000 0.836 198 E CB -0.050 29.661 29.700 0.019 0.000 0.763 198 E HN 0.612 nan 8.360 nan 0.000 0.491 199 L N 0.025 121.225 121.223 -0.038 0.000 3.014 199 L HA 0.293 4.630 4.340 -0.005 0.000 0.263 199 L C -0.038 176.780 176.870 -0.086 0.000 1.207 199 L CA -0.327 54.472 54.840 -0.068 0.000 1.017 199 L CB 0.296 42.296 42.059 -0.098 0.000 1.360 199 L HN -0.032 nan 8.230 nan 0.000 0.560 200 R N 1.326 121.787 120.500 -0.065 0.000 3.516 200 R HA -0.175 4.162 4.340 -0.005 0.000 0.271 200 R C 0.139 176.429 176.300 -0.016 0.000 1.098 200 R CA 0.689 56.763 56.100 -0.043 0.000 0.732 200 R CB -2.095 28.180 30.300 -0.043 0.000 1.152 200 R HN 0.525 nan 8.270 nan 0.000 0.455 201 I N -3.234 117.293 120.570 -0.072 0.000 2.532 201 I HA 0.294 4.461 4.170 -0.005 0.000 0.292 201 I C -1.579 174.506 176.117 -0.054 0.000 1.014 201 I CA -2.671 58.582 61.300 -0.079 0.000 1.340 201 I CB 1.108 38.970 38.000 -0.231 0.000 1.422 201 I HN -0.253 nan 8.210 nan 0.000 0.528 202 P HA 0.021 nan 4.420 nan 0.000 0.236 202 P C -0.650 176.192 177.300 -0.764 0.000 1.172 202 P CA 1.182 64.000 63.100 -0.470 0.000 0.759 202 P CB -0.203 30.958 31.700 -0.898 0.000 0.843 203 F N -1.978 117.910 119.950 -0.102 0.000 2.824 203 F HA 0.339 4.864 4.527 -0.004 0.000 0.375 203 F C -1.868 173.929 175.800 -0.006 0.000 1.190 203 F CA -2.332 55.642 58.000 -0.043 0.000 1.180 203 F CB 1.388 40.369 39.000 -0.032 0.000 1.477 203 F HN -0.189 nan 8.300 nan 0.000 0.542 204 P HA -0.257 nan 4.420 nan 0.000 0.217 204 P C 1.624 178.988 177.300 0.105 0.000 1.148 204 P CA 1.681 64.820 63.100 0.065 0.000 0.834 204 P CB 0.203 31.916 31.700 0.022 0.000 0.783 205 E N 0.523 120.801 120.200 0.130 0.000 2.209 205 E HA -0.212 4.135 4.350 -0.005 0.000 0.196 205 E C 1.133 177.813 176.600 0.133 0.000 0.993 205 E CA 1.293 57.764 56.400 0.118 0.000 0.819 205 E CB -0.865 28.907 29.700 0.119 0.000 0.745 205 E HN 0.334 nan 8.360 nan 0.000 0.477 206 K N 0.613 121.129 120.400 0.192 0.000 2.444 206 K HA 0.015 4.332 4.320 -0.005 0.000 0.193 206 K C 0.952 177.749 176.600 0.328 0.000 1.024 206 K CA 0.339 56.773 56.287 0.245 0.000 1.077 206 K CB 0.216 32.925 32.500 0.348 0.000 0.833 206 K HN 0.035 nan 8.250 nan 0.000 0.517 207 D N 2.124 122.659 120.400 0.224 0.000 2.133 207 D HA -0.185 4.451 4.640 -0.005 0.000 0.192 207 D C 1.735 178.160 176.300 0.208 0.000 1.001 207 D CA 1.300 55.420 54.000 0.200 0.000 0.844 207 D CB 0.200 41.067 40.800 0.110 0.000 0.944 207 D HN 0.137 nan 8.370 nan 0.000 0.447 208 E N 0.429 120.716 120.200 0.144 0.000 2.077 208 E HA -0.171 4.175 4.350 -0.005 0.000 0.193 208 E C 2.000 178.661 176.600 0.101 0.000 0.989 208 E CA 0.544 57.008 56.400 0.107 0.000 0.800 208 E CB -0.308 29.434 29.700 0.069 0.000 0.746 208 E HN 0.545 nan 8.360 nan 0.000 0.452 209 E N -0.364 119.883 120.200 0.078 0.000 2.085 209 E HA -0.183 4.163 4.350 -0.005 0.000 0.194 209 E C 1.868 178.440 176.600 -0.048 0.000 0.994 209 E CA 0.887 57.267 56.400 -0.034 0.000 0.801 209 E CB -0.111 29.502 29.700 -0.145 0.000 0.743 209 E HN 0.149 nan 8.360 nan 0.000 0.453 210 F N 1.045 121.048 119.950 0.087 0.000 2.098 210 F HA -0.043 4.481 4.527 -0.005 0.000 0.294 210 F C 2.412 178.298 175.800 0.144 0.000 1.107 210 F CA 1.282 59.365 58.000 0.138 0.000 1.234 210 F CB -0.135 38.931 39.000 0.110 0.000 1.002 210 F HN -0.099 nan 8.300 nan 0.000 0.472 211 K N -0.418 120.150 120.400 0.280 0.000 2.063 211 K HA -0.156 4.160 4.320 -0.005 0.000 0.208 211 K C 1.946 178.619 176.600 0.121 0.000 1.048 211 K CA 1.977 58.364 56.287 0.167 0.000 0.928 211 K CB -0.665 31.907 32.500 0.121 0.000 0.713 211 K HN 0.212 nan 8.250 nan 0.000 0.442 212 T N 0.554 115.178 114.554 0.116 0.000 2.708 212 T HA -0.204 4.143 4.350 -0.005 0.000 0.266 212 T C 1.575 176.339 174.700 0.107 0.000 1.037 212 T CA 1.443 63.595 62.100 0.086 0.000 1.146 212 T CB -0.465 68.443 68.868 0.066 0.000 0.865 212 T HN 0.274 nan 8.240 nan 0.000 0.435 213 Y N 1.924 122.222 120.300 -0.003 0.000 2.165 213 Y HA -0.133 4.414 4.550 -0.006 0.000 0.286 213 Y C 1.988 177.903 175.900 0.024 0.000 1.155 213 Y CA 0.766 58.859 58.100 -0.012 0.000 1.164 213 Y CB -0.717 37.709 38.460 -0.056 0.000 0.978 213 Y HN 0.211 nan 8.280 nan 0.000 0.513 214 I N 0.158 120.678 120.570 -0.083 0.000 2.226 214 I HA -0.329 3.838 4.170 -0.005 0.000 0.245 214 I C 2.047 178.086 176.117 -0.131 0.000 1.100 214 I CA 1.692 62.889 61.300 -0.171 0.000 1.374 214 I CB -0.519 37.482 38.000 0.001 0.000 1.057 214 I HN 0.214 nan 8.210 nan 0.000 0.413 215 D N 0.571 120.943 120.400 -0.047 0.000 2.117 215 D HA -0.231 4.405 4.640 -0.005 0.000 0.197 215 D C 1.943 178.214 176.300 -0.049 0.000 0.987 215 D CA 1.296 55.278 54.000 -0.030 0.000 0.829 215 D CB -0.282 40.520 40.800 0.003 0.000 0.961 215 D HN 0.488 nan 8.370 nan 0.000 0.460 216 E N 0.896 121.063 120.200 -0.055 0.000 2.012 216 E HA -0.183 4.164 4.350 -0.005 0.000 0.197 216 E C 2.206 178.754 176.600 -0.087 0.000 1.007 216 E CA 1.298 57.671 56.400 -0.046 0.000 0.816 216 E CB -0.184 29.515 29.700 -0.002 0.000 0.762 216 E HN 0.057 nan 8.360 nan 0.000 0.451 217 V N 1.125 120.925 119.914 -0.190 0.000 2.469 217 V HA -0.254 3.862 4.120 -0.005 0.000 0.251 217 V C 2.382 178.408 176.094 -0.114 0.000 1.064 217 V CA 2.594 64.782 62.300 -0.186 0.000 1.066 217 V CB -0.491 31.124 31.823 -0.345 0.000 0.667 217 V HN 0.317 nan 8.190 nan 0.000 0.461 218 K N -0.658 119.679 120.400 -0.105 0.000 2.217 218 K HA -0.146 4.171 4.320 -0.005 0.000 0.202 218 K C 2.205 178.783 176.600 -0.036 0.000 1.051 218 K CA 1.153 57.405 56.287 -0.059 0.000 0.952 218 K CB -0.191 32.281 32.500 -0.047 0.000 0.736 218 K HN 0.465 nan 8.250 nan 0.000 0.453 219 E N 1.540 121.719 120.200 -0.035 0.000 2.153 219 E HA -0.110 4.237 4.350 -0.005 0.000 0.194 219 E C -0.009 176.581 176.600 -0.016 0.000 0.988 219 E CA 1.118 57.506 56.400 -0.019 0.000 0.811 219 E CB 0.196 29.887 29.700 -0.015 0.000 0.746 219 E HN 0.311 nan 8.360 nan 0.000 0.466 220 K N -1.271 119.115 120.400 -0.023 0.000 2.179 220 K HA 0.367 4.684 4.320 -0.005 0.000 0.238 220 K C 0.589 177.180 176.600 -0.016 0.000 1.033 220 K CA 0.060 56.337 56.287 -0.016 0.000 0.926 220 K CB 0.566 33.056 32.500 -0.017 0.000 1.151 220 K HN -0.038 nan 8.250 nan 0.000 0.492 221 G N 1.305 110.099 108.800 -0.010 0.000 3.209 221 G HA2 0.165 4.122 3.960 -0.005 0.000 0.274 221 G HA3 0.165 4.122 3.960 -0.005 0.000 0.274 221 G C -0.582 174.313 174.900 -0.008 0.000 0.850 221 G CA 0.257 45.353 45.100 -0.007 0.000 1.907 221 G HN 0.369 nan 8.290 nan 0.000 0.591 222 E N 0.127 120.317 120.200 -0.017 0.000 2.433 222 E HA 0.661 5.008 4.350 -0.005 0.000 0.278 222 E C -0.499 176.086 176.600 -0.026 0.000 0.976 222 E CA -0.571 55.818 56.400 -0.019 0.000 0.793 222 E CB 1.858 31.543 29.700 -0.026 0.000 1.311 222 E HN 0.352 nan 8.360 nan 0.000 0.460 223 S N 1.010 116.700 115.700 -0.018 0.000 2.632 223 S HA 0.831 5.298 4.470 -0.005 0.000 0.289 223 S C -1.054 173.540 174.600 -0.010 0.000 1.115 223 S CA -0.871 57.320 58.200 -0.015 0.000 0.889 223 S CB 0.828 64.030 63.200 0.002 0.000 1.116 223 S HN 0.372 nan 8.310 nan 0.000 0.486 224 L N 0.653 121.874 121.223 -0.003 0.000 2.354 224 L HA 0.809 5.146 4.340 -0.005 0.000 0.264 224 L C 0.671 177.567 176.870 0.043 0.000 1.008 224 L CA -0.826 54.028 54.840 0.023 0.000 0.819 224 L CB 2.275 44.347 42.059 0.022 0.000 1.339 224 L HN 0.998 nan 8.230 nan 0.000 0.420 225 G N -0.421 108.416 108.800 0.062 0.000 2.938 225 G HA2 0.855 4.812 3.960 -0.005 0.000 0.258 225 G HA3 0.855 4.812 3.960 -0.005 0.000 0.258 225 G C -0.785 174.170 174.900 0.092 0.000 1.356 225 G CA -0.341 44.798 45.100 0.065 0.000 1.052 225 G HN 0.885 nan 8.290 nan 0.000 0.550 226 G N -2.706 106.151 108.800 0.094 0.000 2.451 226 G HA2 0.538 4.494 3.960 -0.005 0.000 0.292 226 G HA3 0.538 4.494 3.960 -0.005 0.000 0.292 226 G C -2.061 172.899 174.900 0.101 0.000 1.427 226 G CA -0.289 44.881 45.100 0.116 0.000 0.792 226 G HN 1.012 nan 8.290 nan 0.000 0.498 227 V N 0.399 120.374 119.914 0.103 0.000 2.680 227 V HA 0.856 4.973 4.120 -0.005 0.000 0.309 227 V C -0.576 175.591 176.094 0.121 0.000 1.052 227 V CA -0.595 61.721 62.300 0.026 0.000 0.908 227 V CB 1.141 32.977 31.823 0.022 0.000 1.001 227 V HN 0.999 nan 8.190 nan 0.000 0.431 228 F N 0.901 120.863 119.950 0.020 0.000 2.629 228 F HA 0.860 5.384 4.527 -0.005 0.000 0.316 228 F C -0.559 175.198 175.800 -0.073 0.000 1.081 228 F CA -1.141 56.846 58.000 -0.021 0.000 0.954 228 F CB 1.591 40.563 39.000 -0.046 0.000 1.337 228 F HN 0.429 nan 8.300 nan 0.000 0.474 229 E N 1.127 121.353 120.200 0.043 0.000 2.238 229 E HA 0.685 5.032 4.350 -0.005 0.000 0.267 229 E C -1.548 174.987 176.600 -0.108 0.000 0.887 229 E CA -1.258 55.067 56.400 -0.125 0.000 0.769 229 E CB 3.095 32.668 29.700 -0.212 0.000 1.187 229 E HN 0.502 nan 8.360 nan 0.000 0.416 230 V N 2.919 122.823 119.914 -0.016 0.000 2.735 230 V HA 0.582 4.698 4.120 -0.005 0.000 0.310 230 V C -0.805 175.286 176.094 -0.006 0.000 1.061 230 V CA -0.874 61.399 62.300 -0.045 0.000 0.913 230 V CB 0.882 32.716 31.823 0.020 0.000 1.005 230 V HN 0.637 nan 8.190 nan 0.000 0.428 231 F N 1.461 121.375 119.950 -0.060 0.000 2.629 231 F HA 1.014 5.537 4.527 -0.007 0.000 0.316 231 F C -0.379 175.404 175.800 -0.028 0.000 1.081 231 F CA -1.403 56.574 58.000 -0.039 0.000 0.954 231 F CB 1.901 40.915 39.000 0.023 0.000 1.337 231 F HN 0.637 nan 8.300 nan 0.000 0.474 232 A N 2.705 125.626 122.820 0.168 0.000 2.381 232 A HA 0.760 5.077 4.320 -0.005 0.000 0.299 232 A C -1.603 176.098 177.584 0.195 0.000 1.049 232 A CA -0.706 51.381 52.037 0.084 0.000 0.715 232 A CB 0.969 19.978 19.000 0.015 0.000 1.222 232 A HN 0.838 nan 8.150 nan 0.000 0.428 233 L N 1.928 123.272 121.223 0.203 0.000 2.334 233 L HA 0.501 4.838 4.340 -0.005 0.000 0.275 233 L C 0.222 177.157 176.870 0.109 0.000 1.036 233 L CA -0.942 53.999 54.840 0.169 0.000 0.807 233 L CB 0.940 43.111 42.059 0.188 0.000 1.231 233 L HN 0.842 nan 8.230 nan 0.000 0.438 234 N N -0.189 118.570 118.700 0.099 0.000 2.776 234 N HA -0.138 4.598 4.740 -0.005 0.000 0.250 234 N C -0.645 174.945 175.510 0.133 0.000 1.112 234 N CA 0.343 53.456 53.050 0.105 0.000 0.733 234 N CB -1.351 37.197 38.487 0.102 0.000 1.097 234 N HN 0.269 nan 8.380 nan 0.000 0.558 235 V N 1.337 121.318 119.914 0.111 0.000 2.530 235 V HA 0.293 4.410 4.120 -0.005 0.000 0.282 235 V C -1.580 174.587 176.094 0.122 0.000 1.048 235 V CA -0.933 61.436 62.300 0.115 0.000 0.997 235 V CB 1.167 33.036 31.823 0.077 0.000 0.987 235 V HN -0.023 nan 8.190 nan 0.000 0.477 236 P HA 0.330 nan 4.420 nan 0.000 0.274 236 P C -2.686 174.685 177.300 0.119 0.000 1.237 236 P CA -1.487 61.686 63.100 0.120 0.000 0.793 236 P CB 0.067 31.860 31.700 0.155 0.000 0.977 237 P HA 0.225 nan 4.420 nan 0.000 0.274 237 P C 0.771 178.164 177.300 0.154 0.000 1.237 237 P CA 0.498 63.641 63.100 0.072 0.000 0.793 237 P CB 0.375 32.083 31.700 0.014 0.000 0.977 238 G N -0.573 108.288 108.800 0.101 0.000 2.213 238 G HA2 -0.193 3.763 3.960 -0.005 0.000 0.226 238 G HA3 -0.193 3.763 3.960 -0.005 0.000 0.226 238 G C -0.301 174.619 174.900 0.032 0.000 0.992 238 G CA -0.477 44.690 45.100 0.112 0.000 0.632 238 G HN 0.423 nan 8.290 nan 0.000 0.511 239 L N 1.660 122.899 121.223 0.026 0.000 2.416 239 L HA 0.588 4.924 4.340 -0.005 0.000 0.272 239 L C 1.364 178.230 176.870 -0.006 0.000 1.161 239 L CA 1.743 56.575 54.840 -0.014 0.000 0.845 239 L CB 0.555 42.613 42.059 -0.003 0.000 1.119 239 L HN 1.677 nan 8.230 nan 0.000 0.464 240 G N 2.175 110.962 108.800 -0.021 0.000 2.728 240 G HA2 0.068 4.024 3.960 -0.005 0.000 0.294 240 G HA3 0.068 4.024 3.960 -0.005 0.000 0.294 240 G C -0.619 174.285 174.900 0.007 0.000 1.342 240 G CA -0.239 44.854 45.100 -0.012 0.000 0.866 240 G HN 0.893 nan 8.290 nan 0.000 0.534 241 S N -1.757 113.955 115.700 0.019 0.000 2.570 241 S HA 0.637 5.104 4.470 -0.005 0.000 0.270 241 S C 0.676 175.333 174.600 0.096 0.000 1.149 241 S CA 0.560 58.802 58.200 0.070 0.000 0.837 241 S CB 1.152 64.356 63.200 0.008 0.000 1.124 241 S HN 1.837 nan 8.310 nan 0.000 0.465 242 H N 2.938 122.004 119.070 -0.007 0.000 2.592 242 H HA 0.211 4.764 4.556 -0.006 0.000 0.265 242 H C 1.776 177.115 175.328 0.018 0.000 0.955 242 H CA 0.869 56.923 56.048 0.009 0.000 1.175 242 H CB -0.637 29.132 29.762 0.011 0.000 1.433 242 H HN 0.665 nan 8.280 nan 0.000 0.537 243 I N -1.022 119.183 120.570 -0.609 0.000 2.567 243 I HA -0.045 4.122 4.170 -0.005 0.000 0.257 243 I C 0.081 176.096 176.117 -0.170 0.000 1.184 243 I CA 0.981 62.007 61.300 -0.456 0.000 1.451 243 I CB -0.041 37.757 38.000 -0.337 0.000 1.089 243 I HN 0.053 nan 8.210 nan 0.000 0.441 244 Q N 0.541 120.280 119.800 -0.101 0.000 2.320 244 Q HA 0.152 4.488 4.340 -0.005 0.000 0.272 244 Q C 0.162 176.151 176.000 -0.019 0.000 1.023 244 Q CA -0.830 54.960 55.803 -0.022 0.000 0.855 244 Q CB 0.986 29.680 28.738 -0.075 0.000 1.367 244 Q HN 0.355 nan 8.270 nan 0.000 0.406 245 W N 4.215 125.502 121.300 -0.023 0.000 2.304 245 W HA -0.223 4.434 4.660 -0.005 0.000 0.315 245 W C 0.583 177.099 176.519 -0.005 0.000 1.233 245 W CA 2.380 59.719 57.345 -0.009 0.000 1.261 245 W CB -0.709 28.746 29.460 -0.007 0.000 1.150 245 W HN 0.827 nan 8.180 nan 0.000 0.494 246 D N 0.511 120.152 120.400 -1.265 0.000 2.363 246 D HA -0.125 4.512 4.640 -0.005 0.000 0.220 246 D C 1.633 177.629 176.300 -0.507 0.000 0.994 246 D CA 0.538 53.824 54.000 -1.189 0.000 0.890 246 D CB -0.629 39.258 40.800 -1.523 0.000 0.906 246 D HN 0.330 nan 8.370 nan 0.000 0.530 247 R N -0.167 120.140 120.500 -0.321 0.000 2.362 247 R HA 0.216 4.553 4.340 -0.005 0.000 0.227 247 R C 0.359 176.603 176.300 -0.093 0.000 0.905 247 R CA -0.381 55.614 56.100 -0.175 0.000 1.067 247 R CB 0.592 30.808 30.300 -0.139 0.000 1.078 247 R HN -0.006 nan 8.270 nan 0.000 0.516 248 R N 1.026 121.485 120.500 -0.069 0.000 2.401 248 R HA 0.024 4.361 4.340 -0.005 0.000 0.299 248 R C 1.079 177.371 176.300 -0.012 0.000 1.064 248 R CA -0.224 55.872 56.100 -0.006 0.000 1.000 248 R CB 0.559 30.881 30.300 0.036 0.000 0.973 248 R HN -0.008 nan 8.270 nan 0.000 0.438 249 I N 3.345 123.914 120.570 -0.002 0.000 2.335 249 I HA -0.311 3.856 4.170 -0.005 0.000 0.251 249 I C 1.227 177.346 176.117 0.004 0.000 1.129 249 I CA 1.888 63.186 61.300 -0.003 0.000 1.402 249 I CB -0.243 37.759 38.000 0.003 0.000 1.069 249 I HN 0.708 nan 8.210 nan 0.000 0.424 250 D N -0.722 119.685 120.400 0.012 0.000 2.117 250 D HA -0.123 4.514 4.640 -0.005 0.000 0.197 250 D C 2.242 178.555 176.300 0.022 0.000 0.987 250 D CA 1.231 55.239 54.000 0.014 0.000 0.829 250 D CB -1.252 39.558 40.800 0.018 0.000 0.961 250 D HN 0.350 nan 8.370 nan 0.000 0.460 251 G N -0.023 108.795 108.800 0.030 0.000 2.408 251 G HA2 -0.236 3.720 3.960 -0.005 0.000 0.217 251 G HA3 -0.236 3.720 3.960 -0.005 0.000 0.217 251 G C 1.775 176.689 174.900 0.023 0.000 1.150 251 G CA 0.376 45.503 45.100 0.046 0.000 0.776 251 G HN 0.177 nan 8.290 nan 0.000 0.542 252 R N -0.207 120.291 120.500 -0.003 0.000 2.073 252 R HA 0.167 4.504 4.340 -0.005 0.000 0.229 252 R C 2.521 178.829 176.300 0.014 0.000 1.120 252 R CA 0.842 56.938 56.100 -0.007 0.000 0.967 252 R CB -0.315 29.972 30.300 -0.022 0.000 0.862 252 R HN 0.339 nan 8.270 nan 0.000 0.436 253 I N 0.523 121.101 120.570 0.013 0.000 2.315 253 I HA -0.241 3.926 4.170 -0.005 0.000 0.248 253 I C 2.505 178.636 176.117 0.024 0.000 1.117 253 I CA 1.093 62.403 61.300 0.017 0.000 1.404 253 I CB -0.376 37.629 38.000 0.008 0.000 1.071 253 I HN 0.223 nan 8.210 nan 0.000 0.419 254 A N 0.104 122.939 122.820 0.026 0.000 1.902 254 A HA -0.297 4.020 4.320 -0.005 0.000 0.217 254 A C 2.314 179.924 177.584 0.043 0.000 1.181 254 A CA 1.901 53.958 52.037 0.033 0.000 0.623 254 A CB -0.711 18.313 19.000 0.040 0.000 0.818 254 A HN 0.504 nan 8.150 nan 0.000 0.443 255 Q N -0.258 119.569 119.800 0.046 0.000 2.046 255 Q HA 0.031 4.367 4.340 -0.005 0.000 0.200 255 Q C 1.409 177.441 176.000 0.054 0.000 0.975 255 Q CA 0.770 56.604 55.803 0.052 0.000 0.836 255 Q CB -0.385 28.382 28.738 0.048 0.000 0.896 255 Q HN 0.655 nan 8.270 nan 0.000 0.428 260 I N 3.093 123.708 120.570 0.075 0.000 2.588 260 I HA 0.232 4.398 4.170 -0.005 0.000 0.283 260 I C 0.448 176.609 176.117 0.072 0.000 1.119 260 I CA -0.255 61.093 61.300 0.080 0.000 1.419 260 I CB 0.531 38.594 38.000 0.105 0.000 1.394 260 I HN 0.225 nan 8.210 nan 0.000 0.562 261 Q N 4.668 124.507 119.800 0.065 0.000 2.283 261 Q HA 0.161 4.498 4.340 -0.005 0.000 0.301 261 Q C 0.824 176.860 176.000 0.060 0.000 1.063 261 Q CA 1.168 57.006 55.803 0.058 0.000 0.952 261 Q CB 0.380 29.151 28.738 0.055 0.000 1.166 261 Q HN 0.832 nan 8.270 nan 0.000 0.381 262 A N 2.015 124.866 122.820 0.053 0.000 3.383 262 A HA -0.174 4.143 4.320 -0.005 0.000 0.264 262 A C 0.042 177.656 177.584 0.050 0.000 1.154 262 A CA 0.439 52.505 52.037 0.049 0.000 1.179 262 A CB -1.773 17.257 19.000 0.050 0.000 1.133 262 A HN 0.510 nan 8.150 nan 0.000 0.933 263 I N 0.348 120.951 120.570 0.055 0.000 2.371 263 I HA 0.307 4.474 4.170 -0.005 0.000 0.290 263 I C 1.061 177.194 176.117 0.028 0.000 1.028 263 I CA 0.200 61.525 61.300 0.042 0.000 1.345 263 I CB 1.243 39.274 38.000 0.051 0.000 1.407 263 I HN 0.158 nan 8.210 nan 0.000 0.501 264 K N 4.023 124.430 120.400 0.013 0.000 2.438 264 K HA 0.342 4.659 4.320 -0.005 0.000 0.206 264 K C 0.503 177.109 176.600 0.011 0.000 1.081 264 K CA 0.065 56.360 56.287 0.013 0.000 1.053 264 K CB 1.692 34.196 32.500 0.006 0.000 0.908 264 K HN 0.738 nan 8.250 nan 0.000 0.556 265 G N 0.460 109.260 108.800 -0.001 0.000 2.719 265 G HA2 0.554 4.511 3.960 -0.005 0.000 0.298 265 G HA3 0.554 4.511 3.960 -0.005 0.000 0.298 265 G C -1.453 173.450 174.900 0.004 0.000 1.411 265 G CA -0.381 44.729 45.100 0.016 0.000 0.991 265 G HN -0.136 nan 8.290 nan 0.000 0.509 266 V N 1.140 121.090 119.914 0.060 0.000 2.851 266 V HA 0.705 4.822 4.120 -0.005 0.000 0.307 266 V C -0.794 175.343 176.094 0.072 0.000 1.129 266 V CA -0.911 61.404 62.300 0.026 0.000 0.932 266 V CB 1.936 33.765 31.823 0.011 0.000 1.024 266 V HN 1.050 nan 8.190 nan 0.000 0.426 267 E N 4.417 124.640 120.200 0.037 0.000 2.356 267 E HA 0.642 4.989 4.350 -0.005 0.000 0.275 267 E C -1.870 174.727 176.600 -0.006 0.000 0.904 267 E CA -0.979 55.441 56.400 0.034 0.000 0.757 267 E CB 2.851 32.613 29.700 0.102 0.000 1.232 267 E HN 0.367 nan 8.360 nan 0.000 0.442 268 I N 2.120 122.679 120.570 -0.017 0.000 2.339 268 I HA 0.468 4.635 4.170 -0.005 0.000 0.290 268 I C 1.110 177.215 176.117 -0.020 0.000 0.994 268 I CA 0.684 61.963 61.300 -0.035 0.000 1.191 268 I CB -0.036 37.949 38.000 -0.024 0.000 1.343 268 I HN 1.038 nan 8.210 nan 0.000 0.458 269 G N 6.145 114.906 108.800 -0.065 0.000 2.512 269 G HA2 -0.266 3.690 3.960 -0.005 0.000 0.254 269 G HA3 -0.266 3.690 3.960 -0.005 0.000 0.254 269 G C 0.840 175.885 174.900 0.242 0.000 1.199 269 G CA 0.006 45.130 45.100 0.040 0.000 0.941 269 G HN 0.491 nan 8.290 nan 0.000 0.569 270 L N 2.030 123.420 121.223 0.277 0.000 2.127 270 L HA 0.134 4.470 4.340 -0.005 0.000 0.211 270 L C 2.691 179.655 176.870 0.156 0.000 1.089 270 L CA 2.188 57.163 54.840 0.226 0.000 0.757 270 L CB -1.227 40.905 42.059 0.122 0.000 0.899 270 L HN 2.096 nan 8.230 nan 0.000 0.434 271 G N -0.171 108.681 108.800 0.086 0.000 2.561 271 G HA2 -0.407 3.550 3.960 -0.005 0.000 0.289 271 G HA3 -0.407 3.550 3.960 -0.005 0.000 0.289 271 G C 0.471 175.348 174.900 -0.037 0.000 1.169 271 G CA 0.580 45.696 45.100 0.025 0.000 0.980 271 G HN 0.168 nan 8.290 nan 0.000 0.550 272 F N 1.446 121.412 119.950 0.027 0.000 2.269 272 F HA 0.035 4.559 4.527 -0.006 0.000 0.301 272 F C 2.852 178.658 175.800 0.010 0.000 1.082 272 F CA 1.942 59.951 58.000 0.015 0.000 1.360 272 F CB -0.030 38.977 39.000 0.011 0.000 1.041 272 F HN 0.341 nan 8.300 nan 0.000 0.512 273 E N 0.190 120.492 120.200 0.171 0.000 2.077 273 E HA -0.170 4.176 4.350 -0.005 0.000 0.193 273 E C 2.443 179.071 176.600 0.046 0.000 0.989 273 E CA 1.079 57.536 56.400 0.095 0.000 0.800 273 E CB -0.534 29.214 29.700 0.080 0.000 0.746 273 E HN 0.332 nan 8.360 nan 0.000 0.452 274 A N 1.098 123.941 122.820 0.038 0.000 2.024 274 A HA -0.095 4.222 4.320 -0.005 0.000 0.220 274 A C 2.289 179.865 177.584 -0.013 0.000 1.164 274 A CA 1.749 53.796 52.037 0.016 0.000 0.643 274 A CB -0.363 18.648 19.000 0.019 0.000 0.806 274 A HN 0.242 nan 8.150 nan 0.000 0.451 275 A N -0.947 121.858 122.820 -0.027 0.000 2.119 275 A HA -0.009 4.308 4.320 -0.005 0.000 0.217 275 A C 2.070 179.629 177.584 -0.041 0.000 1.153 275 A CA 0.914 52.925 52.037 -0.043 0.000 0.692 275 A CB -0.196 18.767 19.000 -0.063 0.000 0.799 275 A HN 0.388 nan 8.150 nan 0.000 0.458 276 R N -0.075 120.403 120.500 -0.037 0.000 2.206 276 R HA 0.171 4.508 4.340 -0.005 0.000 0.198 276 R C 0.633 176.825 176.300 -0.180 0.000 0.986 276 R CA 0.228 56.280 56.100 -0.080 0.000 1.029 276 R CB -0.258 30.020 30.300 -0.037 0.000 0.966 276 R HN 0.491 nan 8.270 nan 0.000 0.487 277 R N 0.204 120.623 120.500 -0.135 0.000 2.580 277 R HA 0.293 4.629 4.340 -0.005 0.000 0.267 277 R C -0.156 176.016 176.300 -0.213 0.000 1.125 277 R CA -0.487 55.510 56.100 -0.172 0.000 1.188 277 R CB 0.269 30.566 30.300 -0.004 0.000 1.155 277 R HN -0.152 nan 8.270 nan 0.000 0.586 278 F N -0.576 119.387 119.950 0.022 0.000 2.382 278 F HA 0.174 4.698 4.527 -0.006 0.000 0.331 278 F C 1.875 177.689 175.800 0.024 0.000 1.121 278 F CA 0.121 58.132 58.000 0.018 0.000 1.183 278 F CB 0.501 39.510 39.000 0.015 0.000 1.207 278 F HN 0.675 nan 8.300 nan 0.000 0.555 279 G N 0.504 109.432 108.800 0.213 0.000 2.553 279 G HA2 -0.347 3.610 3.960 -0.005 0.000 0.218 279 G HA3 -0.347 3.610 3.960 -0.005 0.000 0.218 279 G C 1.722 176.705 174.900 0.138 0.000 1.195 279 G CA 1.316 46.492 45.100 0.127 0.000 0.779 279 G HN 0.699 nan 8.290 nan 0.000 0.577 280 S N 0.084 115.858 115.700 0.124 0.000 2.440 280 S HA -0.188 4.279 4.470 -0.005 0.000 0.240 280 S C 2.158 176.844 174.600 0.144 0.000 1.014 280 S CA 1.826 60.091 58.200 0.108 0.000 0.980 280 S CB -0.370 62.859 63.200 0.048 0.000 0.775 280 S HN 0.635 nan 8.310 nan 0.000 0.499 281 Q N 0.523 120.423 119.800 0.166 0.000 2.137 281 Q HA 0.024 4.360 4.340 -0.005 0.000 0.198 281 Q C 2.608 178.680 176.000 0.120 0.000 0.960 281 Q CA 1.511 57.401 55.803 0.146 0.000 0.847 281 Q CB -0.349 28.503 28.738 0.188 0.000 0.915 281 Q HN 0.734 nan 8.270 nan 0.000 0.448 282 V N -1.989 118.001 119.914 0.127 0.000 2.599 282 V HA -0.009 4.107 4.120 -0.005 0.000 0.245 282 V C 0.889 177.054 176.094 0.119 0.000 1.046 282 V CA 0.458 62.820 62.300 0.103 0.000 1.065 282 V CB -0.777 31.098 31.823 0.086 0.000 0.703 282 V HN 0.257 nan 8.190 nan 0.000 0.464 283 H N 2.778 121.879 119.070 0.052 0.000 3.195 283 H HA 0.047 4.600 4.556 -0.005 0.000 0.302 283 H C -0.589 174.772 175.328 0.054 0.000 0.950 283 H CA 0.771 56.847 56.048 0.046 0.000 1.398 283 H CB -0.350 29.436 29.762 0.040 0.000 1.377 283 H HN 0.494 nan 8.280 nan 0.000 0.572 284 D N 5.285 125.407 120.400 -0.463 0.000 2.428 284 D HA 0.036 4.673 4.640 -0.005 0.000 0.221 284 D C 0.123 176.071 176.300 -0.586 0.000 1.123 284 D CA -0.311 53.485 54.000 -0.341 0.000 0.869 284 D CB 0.457 41.169 40.800 -0.146 0.000 1.032 284 D HN 0.663 nan 8.370 nan 0.000 0.506 285 E N 2.640 122.622 120.200 -0.363 0.000 2.415 285 E HA 0.028 4.375 4.350 -0.005 0.000 0.263 285 E C 0.028 176.607 176.600 -0.034 0.000 0.995 285 E CA -0.261 56.061 56.400 -0.130 0.000 0.915 285 E CB 0.672 30.431 29.700 0.098 0.000 0.951 285 E HN 0.400 nan 8.360 nan 0.000 0.449 286 I N 3.771 124.324 120.570 -0.028 0.000 2.529 286 I HA 0.232 4.399 4.170 -0.005 0.000 0.284 286 I C 0.865 176.896 176.117 -0.143 0.000 1.082 286 I CA 0.083 61.328 61.300 -0.093 0.000 1.406 286 I CB 1.078 39.068 38.000 -0.017 0.000 1.405 286 I HN 0.532 nan 8.210 nan 0.000 0.548 287 G N 4.669 113.115 108.800 -0.590 0.000 2.630 287 G HA2 0.609 4.566 3.960 -0.005 0.000 0.296 287 G HA3 0.609 4.566 3.960 -0.005 0.000 0.296 287 G C -2.352 172.158 174.900 -0.651 0.000 1.285 287 G CA -0.466 44.104 45.100 -0.883 0.000 0.958 287 G HN 0.676 nan 8.290 nan 0.000 0.479 288 W N 0.418 121.553 121.300 -0.276 0.000 3.248 288 W HA 0.605 5.262 4.660 -0.004 0.000 0.311 288 W C -0.728 175.926 176.519 0.225 0.000 1.258 288 W CA -0.485 56.877 57.345 0.029 0.000 1.191 288 W CB 1.920 31.257 29.460 -0.204 0.000 1.389 288 W HN 1.051 nan 8.180 nan 0.000 0.561 289 S N 2.455 117.543 115.700 -1.021 0.000 2.537 289 S HA 0.285 4.752 4.470 -0.005 0.000 0.271 289 S C 0.116 173.763 174.600 -1.589 0.000 1.148 289 S CA -0.569 57.013 58.200 -1.031 0.000 0.868 289 S CB 1.972 64.932 63.200 -0.400 0.000 1.115 289 S HN 0.711 nan 8.310 nan 0.000 0.461 290 E N 2.298 121.789 120.200 -1.182 0.000 2.068 290 E HA -0.153 4.194 4.350 -0.005 0.000 0.207 290 E C 1.363 177.698 176.600 -0.442 0.000 1.032 290 E CA 1.724 57.723 56.400 -0.669 0.000 0.839 290 E CB -0.414 29.133 29.700 -0.256 0.000 0.758 290 E HN 0.845 nan 8.360 nan 0.000 0.457 291 G N -0.181 108.407 108.800 -0.354 0.000 3.782 291 G HA2 0.100 4.057 3.960 -0.005 0.000 0.288 291 G HA3 0.100 4.057 3.960 -0.005 0.000 0.288 291 G C 0.591 175.332 174.900 -0.264 0.000 1.300 291 G CA -0.185 44.768 45.100 -0.246 0.000 1.261 291 G HN 0.053 nan 8.290 nan 0.000 0.591 292 K N -0.890 119.307 120.400 -0.338 0.000 2.473 292 K HA 0.292 4.609 4.320 -0.005 0.000 0.183 292 K C 1.145 177.602 176.600 -0.238 0.000 1.854 292 K CA 0.615 56.731 56.287 -0.286 0.000 1.084 292 K CB 0.121 32.399 32.500 -0.370 0.000 1.684 292 K HN 0.695 nan 8.250 nan 0.000 0.565 293 G N 0.887 109.446 108.800 -0.402 0.000 2.601 293 G HA2 -0.335 3.622 3.960 -0.005 0.000 0.252 293 G HA3 -0.335 3.622 3.960 -0.005 0.000 0.252 293 G C -0.724 174.127 174.900 -0.083 0.000 1.294 293 G CA 0.141 45.067 45.100 -0.290 0.000 0.912 293 G HN 0.127 nan 8.290 nan 0.000 0.574 294 Y N 0.545 121.044 120.300 0.331 0.000 2.397 294 Y HA 0.533 5.080 4.550 -0.005 0.000 0.335 294 Y C 1.064 177.129 175.900 0.274 0.000 1.213 294 Y CA 1.004 59.285 58.100 0.302 0.000 1.391 294 Y CB 0.515 39.099 38.460 0.208 0.000 1.293 294 Y HN 0.806 nan 8.280 nan 0.000 0.557 295 F N -0.822 119.223 119.950 0.158 0.000 2.985 295 F HA 0.789 5.314 4.527 -0.004 0.000 0.322 295 F C -1.570 174.205 175.800 -0.041 0.000 1.187 295 F CA -1.783 56.225 58.000 0.014 0.000 0.910 295 F CB 1.228 40.185 39.000 -0.072 0.000 1.411 295 F HN 0.075 nan 8.300 nan 0.000 0.492 296 R N 0.292 120.800 120.500 0.012 0.000 2.750 296 R HA 0.329 4.665 4.340 -0.005 0.000 0.281 296 R C 0.146 176.399 176.300 -0.077 0.000 0.972 296 R CA -0.772 55.245 56.100 -0.138 0.000 0.912 296 R CB 1.254 31.533 30.300 -0.035 0.000 1.187 296 R HN 0.863 nan 8.270 nan 0.000 0.464 297 H N -0.301 118.783 119.070 0.024 0.000 2.529 297 H HA 0.073 4.626 4.556 -0.005 0.000 0.277 297 H C 0.333 175.705 175.328 0.073 0.000 0.999 297 H CA 0.677 56.781 56.048 0.094 0.000 1.256 297 H CB 0.637 30.426 29.762 0.044 0.000 1.402 297 H HN 0.566 nan 8.280 nan 0.000 0.566 298 S N -0.519 115.252 115.700 0.119 0.000 2.607 298 S HA 0.249 4.715 4.470 -0.005 0.000 0.273 298 S C -0.356 174.287 174.600 0.071 0.000 1.148 298 S CA -1.086 57.167 58.200 0.088 0.000 0.833 298 S CB 2.429 65.667 63.200 0.064 0.000 1.130 298 S HN 0.310 nan 8.310 nan 0.000 0.470 299 N N -0.059 118.701 118.700 0.099 0.000 2.679 299 N HA 0.280 5.016 4.740 -0.005 0.000 0.302 299 N C -0.200 175.422 175.510 0.188 0.000 1.941 299 N CA -0.205 52.919 53.050 0.124 0.000 0.875 299 N CB 0.057 38.632 38.487 0.147 0.000 1.278 299 N HN 0.662 nan 8.380 nan 0.000 0.490 300 N N -0.117 118.662 118.700 0.132 0.000 2.396 300 N HA -0.000 4.736 4.740 -0.005 0.000 0.180 300 N C 1.293 176.887 175.510 0.140 0.000 1.028 300 N CA 0.626 53.772 53.050 0.159 0.000 0.893 300 N CB 0.359 38.899 38.487 0.088 0.000 0.967 300 N HN 0.383 nan 8.380 nan 0.000 0.440 301 L N -0.273 121.002 121.223 0.087 0.000 2.552 301 L HA 0.126 4.463 4.340 -0.005 0.000 0.227 301 L C 1.131 178.019 176.870 0.030 0.000 1.146 301 L CA 0.064 54.935 54.840 0.051 0.000 0.858 301 L CB -0.303 41.775 42.059 0.031 0.000 0.969 301 L HN 0.237 nan 8.230 nan 0.000 0.451 302 G N 0.106 108.922 108.800 0.027 0.000 2.176 302 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.252 302 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.252 302 G C 0.896 175.781 174.900 -0.026 0.000 1.024 302 G CA 0.298 45.364 45.100 -0.056 0.000 0.755 302 G HN 0.674 nan 8.290 nan 0.000 0.507 303 G N -2.504 106.302 108.800 0.009 0.000 2.143 303 G HA2 0.066 4.023 3.960 -0.005 0.000 0.248 303 G HA3 0.066 4.023 3.960 -0.005 0.000 0.248 303 G C 0.202 175.112 174.900 0.017 0.000 0.991 303 G CA 0.908 46.020 45.100 0.020 0.000 0.689 303 G HN 1.804 nan 8.290 nan 0.000 0.522 304 T N -0.137 114.424 114.554 0.012 0.000 2.916 304 T HA 0.619 4.966 4.350 -0.005 0.000 0.298 304 T C -0.805 173.902 174.700 0.010 0.000 1.031 304 T CA -0.582 61.525 62.100 0.011 0.000 0.993 304 T CB 2.420 71.293 68.868 0.008 0.000 1.045 304 T HN 0.292 nan 8.240 nan 0.000 0.454 305 E N 0.624 120.828 120.200 0.007 0.000 2.263 305 E HA 0.510 4.857 4.350 -0.005 0.000 0.268 305 E C 0.573 177.173 176.600 -0.000 0.000 0.884 305 E CA -0.830 55.572 56.400 0.003 0.000 0.766 305 E CB 1.749 31.444 29.700 -0.008 0.000 1.196 305 E HN 0.957 nan 8.360 nan 0.000 0.416 306 G N 2.204 111.010 108.800 0.009 0.000 2.337 306 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.290 306 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.290 306 G C 0.896 175.825 174.900 0.049 0.000 1.003 306 G CA 0.924 46.036 45.100 0.019 0.000 0.825 306 G HN 1.203 nan 8.290 nan 0.000 0.509 307 G N -2.183 106.643 108.800 0.044 0.000 2.195 307 G HA2 -0.117 3.840 3.960 -0.005 0.000 0.224 307 G HA3 -0.117 3.840 3.960 -0.005 0.000 0.224 307 G C 0.165 175.091 174.900 0.043 0.000 0.990 307 G CA 0.345 45.479 45.100 0.056 0.000 0.639 307 G HN 1.261 nan 8.290 nan 0.000 0.514 308 I N 1.625 122.211 120.570 0.027 0.000 2.846 308 I HA 0.542 4.709 4.170 -0.005 0.000 0.307 308 I C 0.944 177.069 176.117 0.014 0.000 1.053 308 I CA -0.469 60.843 61.300 0.020 0.000 1.050 308 I CB 0.811 38.817 38.000 0.009 0.000 1.239 308 I HN 0.249 nan 8.210 nan 0.000 0.439 309 T N -0.116 114.450 114.554 0.020 0.000 2.918 309 T HA 0.205 4.551 4.350 -0.005 0.000 0.302 309 T C 0.592 175.306 174.700 0.024 0.000 1.045 309 T CA -0.598 61.517 62.100 0.025 0.000 1.114 309 T CB 0.393 69.282 68.868 0.036 0.000 0.965 309 T HN 0.822 nan 8.240 nan 0.000 0.540 310 N N 0.689 119.404 118.700 0.025 0.000 2.187 310 N HA 0.442 5.179 4.740 -0.005 0.000 0.212 310 N C 0.812 176.346 175.510 0.041 0.000 1.152 310 N CA -0.573 52.489 53.050 0.020 0.000 0.872 310 N CB 0.355 38.847 38.487 0.008 0.000 1.025 310 N HN 1.104 nan 8.380 nan 0.000 0.514 314 I N 1.731 122.345 120.570 0.074 0.000 2.396 314 I HA 0.391 4.558 4.170 -0.005 0.000 0.289 314 I C -0.341 175.786 176.117 0.016 0.000 1.056 314 I CA -0.569 60.750 61.300 0.030 0.000 1.365 314 I CB 1.015 39.032 38.000 0.029 0.000 1.407 314 I HN 0.015 nan 8.210 nan 0.000 0.509 315 V N 7.531 127.392 119.914 -0.089 0.000 2.531 315 V HA 0.446 4.563 4.120 -0.005 0.000 0.301 315 V C -0.240 175.729 176.094 -0.209 0.000 1.034 315 V CA -0.630 61.546 62.300 -0.205 0.000 0.865 315 V CB 2.176 33.633 31.823 -0.609 0.000 0.995 315 V HN 0.399 nan 8.190 nan 0.000 0.424 316 V N 5.082 124.909 119.914 -0.145 0.000 2.588 316 V HA 0.591 4.708 4.120 -0.005 0.000 0.304 316 V C -0.266 175.756 176.094 -0.121 0.000 1.042 316 V CA -0.918 61.318 62.300 -0.108 0.000 0.877 316 V CB 2.091 33.881 31.823 -0.056 0.000 0.996 316 V HN 0.843 nan 8.190 nan 0.000 0.425 317 R N 2.914 123.350 120.500 -0.107 0.000 2.338 317 R HA 0.795 5.132 4.340 -0.005 0.000 0.317 317 R C -1.411 174.756 176.300 -0.220 0.000 0.968 317 R CA -0.649 55.378 56.100 -0.121 0.000 0.849 317 R CB 2.111 32.413 30.300 0.003 0.000 1.128 317 R HN 0.514 nan 8.270 nan 0.000 0.448 318 V N 1.912 121.530 119.914 -0.493 0.000 2.540 318 V HA 0.620 4.737 4.120 -0.005 0.000 0.302 318 V C 0.035 175.795 176.094 -0.556 0.000 1.035 318 V CA -0.828 61.099 62.300 -0.621 0.000 0.873 318 V CB 1.579 32.763 31.823 -1.065 0.000 0.992 318 V HN 0.967 nan 8.190 nan 0.000 0.428 322 P HA 0.111 nan 4.420 nan 0.000 0.268 322 P C 0.407 177.723 177.300 0.027 0.000 1.204 322 P CA -0.164 62.954 63.100 0.029 0.000 0.768 322 P CB 0.315 32.031 31.700 0.026 0.000 0.842 354 P HA 0.025 nan 4.420 nan 0.000 0.216 354 P C 1.690 178.830 177.300 -0.267 0.000 1.153 354 P CA 2.450 65.440 63.100 -0.185 0.000 0.844 354 P CB -0.082 31.538 31.700 -0.133 0.000 0.787 355 A N 0.063 122.688 122.820 -0.326 0.000 1.933 355 A HA -0.089 4.227 4.320 -0.005 0.000 0.218 355 A C 2.305 179.694 177.584 -0.325 0.000 1.175 355 A CA 1.963 53.784 52.037 -0.360 0.000 0.628 355 A CB -1.616 16.926 19.000 -0.764 0.000 0.814 355 A HN 0.177 nan 8.150 nan 0.000 0.444 356 A N 0.485 123.102 122.820 -0.339 0.000 1.933 356 A HA -0.114 4.203 4.320 -0.005 0.000 0.218 356 A C 2.495 179.673 177.584 -0.678 0.000 1.175 356 A CA 2.334 54.189 52.037 -0.303 0.000 0.628 356 A CB -0.985 17.966 19.000 -0.082 0.000 0.814 356 A HN 1.023 nan 8.150 nan 0.000 0.444 357 S N -0.432 114.625 115.700 -1.072 0.000 2.399 357 S HA -0.104 4.362 4.470 -0.005 0.000 0.231 357 S C 1.670 175.893 174.600 -0.628 0.000 1.022 357 S CA 1.395 58.714 58.200 -1.468 0.000 0.983 357 S CB -0.790 61.830 63.200 -0.967 0.000 0.803 357 S HN 0.250 nan 8.310 nan 0.000 0.480 358 V N 1.522 121.203 119.914 -0.388 0.000 2.548 358 V HA -0.061 4.056 4.120 -0.005 0.000 0.249 358 V C 2.577 178.567 176.094 -0.173 0.000 1.055 358 V CA 1.308 63.479 62.300 -0.216 0.000 1.065 358 V CB -0.570 31.162 31.823 -0.153 0.000 0.681 358 V HN 0.468 nan 8.190 nan 0.000 0.462 359 V N 0.914 120.720 119.914 -0.180 0.000 2.453 359 V HA -0.083 4.034 4.120 -0.005 0.000 0.247 359 V C 2.645 178.699 176.094 -0.066 0.000 1.048 359 V CA 1.887 64.132 62.300 -0.092 0.000 1.049 359 V CB -1.261 30.532 31.823 -0.050 0.000 0.672 359 V HN 0.584 nan 8.190 nan 0.000 0.457 360 G N -0.302 108.439 108.800 -0.098 0.000 2.442 360 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.219 360 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.219 360 G C 1.455 176.345 174.900 -0.017 0.000 1.141 360 G CA 0.911 46.036 45.100 0.043 0.000 0.763 360 G HN 0.565 nan 8.290 nan 0.000 0.554 361 E N 0.658 120.799 120.200 -0.099 0.000 2.051 361 E HA 0.095 4.441 4.350 -0.005 0.000 0.192 361 E C 2.124 178.670 176.600 -0.090 0.000 0.991 361 E CA 0.290 56.617 56.400 -0.122 0.000 0.799 361 E CB -0.141 29.470 29.700 -0.149 0.000 0.748 361 E HN 0.453 nan 8.360 nan 0.000 0.449 365 A N 0.644 123.440 122.820 -0.040 0.000 1.877 365 A HA -0.057 4.260 4.320 -0.005 0.000 0.216 365 A C 2.025 179.602 177.584 -0.012 0.000 1.186 365 A CA 2.211 54.231 52.037 -0.028 0.000 0.620 365 A CB -0.673 18.303 19.000 -0.040 0.000 0.822 365 A HN 0.448 nan 8.150 nan 0.000 0.443 366 I N -0.393 120.153 120.570 -0.039 0.000 2.163 366 I HA -0.233 3.933 4.170 -0.005 0.000 0.243 366 I C 2.363 178.486 176.117 0.009 0.000 1.085 366 I CA 1.337 62.609 61.300 -0.046 0.000 1.347 366 I CB -0.403 37.538 38.000 -0.098 0.000 1.044 366 I HN 0.157 nan 8.210 nan 0.000 0.408 367 V N 1.018 120.944 119.914 0.020 0.000 2.343 367 V HA -0.258 3.859 4.120 -0.005 0.000 0.247 367 V C 2.355 178.459 176.094 0.016 0.000 1.051 367 V CA 1.649 63.965 62.300 0.027 0.000 1.036 367 V CB -0.468 31.369 31.823 0.023 0.000 0.654 367 V HN 0.364 nan 8.190 nan 0.000 0.451 368 L N -0.051 121.179 121.223 0.012 0.000 2.056 368 L HA -0.100 4.236 4.340 -0.005 0.000 0.207 368 L C 2.740 179.626 176.870 0.026 0.000 1.078 368 L CA 1.413 56.259 54.840 0.010 0.000 0.749 368 L CB -0.796 41.266 42.059 0.004 0.000 0.901 368 L HN 0.354 nan 8.230 nan 0.000 0.433 369 A N 0.081 122.940 122.820 0.066 0.000 1.902 369 A HA -0.298 4.018 4.320 -0.005 0.000 0.217 369 A C 1.945 179.555 177.584 0.043 0.000 1.181 369 A CA 2.207 54.339 52.037 0.159 0.000 0.623 369 A CB -0.644 18.462 19.000 0.176 0.000 0.818 369 A HN 0.455 nan 8.150 nan 0.000 0.443 370 D N -0.361 120.045 120.400 0.009 0.000 2.097 370 D HA -0.020 4.617 4.640 -0.005 0.000 0.195 370 D C 2.010 178.290 176.300 -0.033 0.000 0.989 370 D CA 1.638 55.638 54.000 0.001 0.000 0.827 370 D CB -0.202 40.625 40.800 0.046 0.000 0.966 370 D HN 0.328 nan 8.370 nan 0.000 0.456 371 A N 0.229 123.034 122.820 -0.025 0.000 1.969 371 A HA -0.065 4.252 4.320 -0.005 0.000 0.218 371 A C 2.329 179.860 177.584 -0.088 0.000 1.169 371 A CA 0.750 52.760 52.037 -0.046 0.000 0.635 371 A CB -0.731 18.252 19.000 -0.028 0.000 0.810 371 A HN 0.418 nan 8.150 nan 0.000 0.445 372 L N -0.700 120.472 121.223 -0.085 0.000 2.027 372 L HA -0.097 4.240 4.340 -0.005 0.000 0.206 372 L C 2.442 179.194 176.870 -0.196 0.000 1.074 372 L CA 1.422 56.182 54.840 -0.134 0.000 0.745 372 L CB -0.360 41.607 42.059 -0.154 0.000 0.898 372 L HN 0.410 nan 8.230 nan 0.000 0.433 373 L N -0.297 120.780 121.223 -0.243 0.000 2.191 373 L HA -0.240 4.097 4.340 -0.005 0.000 0.212 373 L C 2.501 178.990 176.870 -0.636 0.000 1.103 373 L CA 1.102 55.607 54.840 -0.558 0.000 0.769 373 L CB -0.388 41.108 42.059 -0.938 0.000 0.908 373 L HN 0.381 nan 8.230 nan 0.000 0.438 374 E N 0.516 120.514 120.200 -0.338 0.000 2.110 374 E HA -0.288 4.059 4.350 -0.005 0.000 0.193 374 E C 2.094 178.613 176.600 -0.135 0.000 0.988 374 E CA 1.264 57.586 56.400 -0.130 0.000 0.804 374 E CB 0.206 29.879 29.700 -0.046 0.000 0.745 374 E HN 0.163 nan 8.360 nan 0.000 0.458 375 K N 0.285 120.572 120.400 -0.188 0.000 2.137 375 K HA 0.005 4.322 4.320 -0.005 0.000 0.202 375 K C 1.871 178.330 176.600 -0.235 0.000 1.052 375 K CA 0.954 57.104 56.287 -0.227 0.000 0.961 375 K CB 0.010 32.321 32.500 -0.315 0.000 0.741 375 K HN 0.181 nan 8.250 nan 0.000 0.452 376 L N -0.889 120.202 121.223 -0.219 0.000 2.357 376 L HA 0.299 4.636 4.340 -0.005 0.000 0.211 376 L C 1.202 178.000 176.870 -0.119 0.000 1.075 376 L CA 0.114 54.860 54.840 -0.157 0.000 0.830 376 L CB -0.651 41.343 42.059 -0.109 0.000 0.996 376 L HN 0.430 nan 8.230 nan 0.000 0.467 377 G N 0.197 108.893 108.800 -0.173 0.000 2.697 377 G HA2 0.108 4.065 3.960 -0.005 0.000 0.240 377 G HA3 0.108 4.065 3.960 -0.005 0.000 0.240 377 G C 0.201 175.067 174.900 -0.056 0.000 1.346 377 G CA -0.271 44.788 45.100 -0.068 0.000 0.887 377 G HN 0.932 nan 8.290 nan 0.000 0.569 378 G N -2.043 106.769 108.800 0.020 0.000 2.674 378 G HA2 0.377 4.334 3.960 -0.005 0.000 0.686 378 G HA3 0.377 4.334 3.960 -0.005 0.000 0.686 378 G C -0.179 174.742 174.900 0.034 0.000 1.195 378 G CA 0.682 45.751 45.100 -0.052 0.000 0.776 378 G HN 1.133 nan 8.290 nan 0.000 0.654 379 D N -0.210 120.209 120.400 0.032 0.000 2.449 379 D HA 0.244 4.881 4.640 -0.005 0.000 0.210 379 D C 0.837 177.325 176.300 0.314 0.000 1.094 379 D CA 1.272 55.396 54.000 0.206 0.000 0.846 379 D CB 0.493 41.464 40.800 0.284 0.000 1.003 379 D HN 0.425 nan 8.370 nan 0.000 0.504 383 E N 1.500 121.513 120.200 -0.312 0.000 2.051 383 E HA -0.137 4.209 4.350 -0.005 0.000 0.192 383 E C 1.686 178.164 176.600 -0.204 0.000 0.991 383 E CA 1.886 57.976 56.400 -0.516 0.000 0.799 383 E CB 0.181 28.980 29.700 -1.500 0.000 0.748 383 E HN 0.083 nan 8.360 nan 0.000 0.449 384 V N 1.277 121.122 119.914 -0.115 0.000 2.307 384 V HA -0.243 3.874 4.120 -0.005 0.000 0.245 384 V C 2.233 178.477 176.094 0.250 0.000 1.045 384 V CA 2.125 64.482 62.300 0.096 0.000 1.024 384 V CB -0.464 31.514 31.823 0.257 0.000 0.651 384 V HN 0.223 nan 8.190 nan 0.000 0.449 385 K N 0.048 120.575 120.400 0.212 0.000 2.097 385 K HA -0.187 4.129 4.320 -0.005 0.000 0.206 385 K C 2.317 179.060 176.600 0.239 0.000 1.049 385 K CA 1.094 57.514 56.287 0.222 0.000 0.933 385 K CB -0.207 32.275 32.500 -0.029 0.000 0.717 385 K HN 0.192 nan 8.250 nan 0.000 0.442 386 K N 1.567 122.051 120.400 0.140 0.000 2.103 386 K HA -0.079 4.237 4.320 -0.005 0.000 0.204 386 K C 1.899 178.581 176.600 0.137 0.000 1.052 386 K CA 1.270 57.629 56.287 0.120 0.000 0.945 386 K CB 0.079 32.621 32.500 0.071 0.000 0.722 386 K HN 0.098 nan 8.250 nan 0.000 0.443 387 R N -0.851 119.727 120.500 0.130 0.000 2.148 387 R HA -0.081 4.256 4.340 -0.005 0.000 0.223 387 R C 2.244 178.652 176.300 0.181 0.000 1.088 387 R CA 0.978 57.145 56.100 0.112 0.000 0.985 387 R CB -0.297 30.035 30.300 0.053 0.000 0.880 387 R HN 0.140 nan 8.270 nan 0.000 0.451 388 F N 2.224 122.241 119.950 0.113 0.000 2.084 388 F HA -0.140 4.384 4.527 -0.005 0.000 0.296 388 F C 1.911 177.813 175.800 0.170 0.000 1.111 388 F CA 1.573 59.663 58.000 0.150 0.000 1.224 388 F CB -0.035 39.104 39.000 0.232 0.000 0.991 388 F HN -0.084 nan 8.300 nan 0.000 0.471 389 E N -0.082 120.276 120.200 0.264 0.000 2.085 389 E HA -0.254 4.092 4.350 -0.005 0.000 0.194 389 E C 1.781 178.401 176.600 0.034 0.000 0.994 389 E CA 1.641 58.115 56.400 0.123 0.000 0.801 389 E CB -0.324 29.471 29.700 0.159 0.000 0.743 389 E HN 0.425 nan 8.360 nan 0.000 0.453 390 D N -0.356 120.089 120.400 0.075 0.000 2.144 390 D HA -0.160 4.477 4.640 -0.005 0.000 0.199 390 D C 1.580 177.928 176.300 0.081 0.000 0.984 390 D CA 0.806 54.848 54.000 0.071 0.000 0.834 390 D CB -0.183 40.664 40.800 0.079 0.000 0.955 390 D HN 0.186 nan 8.370 nan 0.000 0.465 391 Y N 0.926 121.181 120.300 -0.075 0.000 2.184 391 Y HA -0.125 4.421 4.550 -0.006 0.000 0.290 391 Y C 2.103 177.942 175.900 -0.101 0.000 1.129 391 Y CA 0.879 58.928 58.100 -0.084 0.000 1.144 391 Y CB -0.451 37.912 38.460 -0.161 0.000 0.995 391 Y HN -0.191 nan 8.280 nan 0.000 0.513 392 V N 1.276 120.958 119.914 -0.386 0.000 2.343 392 V HA -0.333 3.783 4.120 -0.005 0.000 0.247 392 V C 2.137 178.079 176.094 -0.254 0.000 1.051 392 V CA 2.155 64.193 62.300 -0.436 0.000 1.036 392 V CB -0.727 30.842 31.823 -0.423 0.000 0.654 392 V HN 0.478 nan 8.190 nan 0.000 0.451 393 N N -0.101 118.520 118.700 -0.131 0.000 2.120 393 N HA -0.208 4.529 4.740 -0.005 0.000 0.188 393 N C 1.853 177.341 175.510 -0.038 0.000 1.024 393 N CA 1.896 54.913 53.050 -0.054 0.000 0.852 393 N CB -0.521 37.966 38.487 0.001 0.000 1.003 393 N HN 0.745 nan 8.380 nan 0.000 0.424 394 H N 0.960 119.957 119.070 -0.121 0.000 2.387 394 H HA 0.011 4.564 4.556 -0.006 0.000 0.299 394 H C 1.825 177.102 175.328 -0.084 0.000 1.090 394 H CA 1.339 57.344 56.048 -0.072 0.000 1.332 394 H CB -0.145 29.567 29.762 -0.083 0.000 1.386 394 H HN -0.089 nan 8.280 nan 0.000 0.516 395 V N 0.909 120.554 119.914 -0.449 0.000 2.270 395 V HA -0.212 3.905 4.120 -0.005 0.000 0.245 395 V C 2.342 178.370 176.094 -0.110 0.000 1.043 395 V CA 2.225 64.281 62.300 -0.408 0.000 1.014 395 V CB -0.452 31.117 31.823 -0.422 0.000 0.645 395 V HN 0.404 nan 8.190 nan 0.000 0.447 396 K N 1.221 121.569 120.400 -0.087 0.000 2.044 396 K HA -0.151 4.166 4.320 -0.005 0.000 0.210 396 K C 1.817 178.457 176.600 0.068 0.000 1.049 396 K CA 1.897 58.179 56.287 -0.008 0.000 0.927 396 K CB -0.402 32.068 32.500 -0.050 0.000 0.713 396 K HN 0.606 nan 8.250 nan 0.000 0.443 397 S N 0.407 116.133 115.700 0.044 0.000 2.685 397 S HA 0.100 4.567 4.470 -0.005 0.000 0.240 397 S C 0.151 174.811 174.600 0.101 0.000 0.967 397 S CA -0.766 57.482 58.200 0.080 0.000 1.009 397 S CB -0.526 62.708 63.200 0.056 0.000 0.776 397 S HN 0.133 nan 8.310 nan 0.000 0.467 398 F N 0.000 119.927 119.950 -0.039 0.000 2.286 398 F HA 0.000 4.524 4.527 -0.006 0.000 0.279 398 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 398 F CB 0.000 38.940 39.000 -0.100 0.000 1.145 398 F HN 0.000 nan 8.300 nan 0.000 0.574