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 2tdm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDRTHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSE LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYHGPD DATA SEQUENCE MTDFGHRSQK DPEFAAVYHE EMAKFDDRVL HDDAFAAKYG DLGLVYGSQW DATA SEQUENCE RAWHTSKGDT IDQLGDVIEQ IKTHPYSRRL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFNI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL YVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KAPVAV 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 0.000 176.376 176.300 0.127 0.000 1.140 1 M CA 0.000 55.361 55.300 0.102 0.000 0.988 1 M CB 0.000 32.666 32.600 0.111 0.000 1.302 2 L N 0.776 122.088 121.223 0.148 0.000 1.997 2 L HA -0.218 4.123 4.340 0.001 0.000 0.216 2 L C 1.464 178.519 176.870 0.307 0.000 1.074 2 L CA 2.500 57.466 54.840 0.210 0.000 0.763 2 L CB -0.260 41.912 42.059 0.188 0.000 0.890 2 L HN 0.864 nan 8.230 nan 0.000 0.434 3 E N -1.557 118.800 120.200 0.262 0.000 2.463 3 E HA -0.165 4.185 4.350 0.001 0.000 0.191 3 E C 1.665 178.454 176.600 0.314 0.000 1.083 3 E CA 0.151 56.750 56.400 0.333 0.000 0.872 3 E CB -0.176 29.652 29.700 0.213 0.000 0.966 3 E HN 0.311 nan 8.360 nan 0.000 0.491 4 Q N 1.141 121.072 119.800 0.218 0.000 2.170 4 Q HA -0.053 4.288 4.340 0.001 0.000 0.203 4 Q C -0.677 175.409 176.000 0.144 0.000 0.976 4 Q CA 1.472 57.368 55.803 0.154 0.000 0.858 4 Q CB -1.071 27.725 28.738 0.096 0.000 0.907 4 Q HN 0.296 nan 8.270 nan 0.000 0.433 5 P HA -0.164 nan 4.420 nan 0.000 0.218 5 P C 0.575 177.983 177.300 0.180 0.000 1.148 5 P CA 1.102 64.245 63.100 0.072 0.000 0.822 5 P CB -0.225 31.380 31.700 -0.159 0.000 0.784 6 Y N 0.399 120.830 120.300 0.219 0.000 2.133 6 Y HA -0.166 4.384 4.550 0.001 0.000 0.287 6 Y C 2.038 177.989 175.900 0.086 0.000 1.134 6 Y CA 1.489 59.706 58.100 0.195 0.000 1.133 6 Y CB -1.135 37.464 38.460 0.230 0.000 0.987 6 Y HN -0.243 nan 8.280 nan 0.000 0.502 7 L N 0.173 121.461 121.223 0.108 0.000 2.081 7 L HA -0.277 4.063 4.340 0.001 0.000 0.212 7 L C 2.090 178.896 176.870 -0.108 0.000 1.080 7 L CA 1.589 56.422 54.840 -0.012 0.000 0.754 7 L CB -0.656 41.462 42.059 0.098 0.000 0.893 7 L HN 0.279 nan 8.230 nan 0.000 0.433 8 D N -0.039 120.325 120.400 -0.060 0.000 2.097 8 D HA -0.181 4.459 4.640 0.001 0.000 0.197 8 D C 2.263 178.472 176.300 -0.152 0.000 0.984 8 D CA 0.947 54.907 54.000 -0.067 0.000 0.826 8 D CB -0.255 40.541 40.800 -0.007 0.000 0.973 8 D HN 0.228 nan 8.370 nan 0.000 0.460 9 L N 0.793 121.879 121.223 -0.228 0.000 1.990 9 L HA -0.276 4.064 4.340 0.001 0.000 0.213 9 L C 2.286 178.902 176.870 -0.424 0.000 1.072 9 L CA 1.812 56.380 54.840 -0.452 0.000 0.755 9 L CB -0.309 41.409 42.059 -0.568 0.000 0.889 9 L HN -0.020 nan 8.230 nan 0.000 0.432 10 A N -0.120 122.434 122.820 -0.443 0.000 1.883 10 A HA -0.269 4.052 4.320 0.001 0.000 0.217 10 A C 2.191 179.641 177.584 -0.223 0.000 1.186 10 A CA 2.060 53.888 52.037 -0.348 0.000 0.624 10 A CB -0.429 18.348 19.000 -0.372 0.000 0.822 10 A HN 0.475 nan 8.150 nan 0.000 0.444 11 K N -0.339 119.951 120.400 -0.183 0.000 1.991 11 K HA -0.212 4.108 4.320 0.001 0.000 0.212 11 K C 2.189 178.711 176.600 -0.130 0.000 1.049 11 K CA 1.823 58.033 56.287 -0.128 0.000 0.932 11 K CB -0.215 32.230 32.500 -0.092 0.000 0.717 11 K HN 0.405 nan 8.250 nan 0.000 0.441 12 K N 1.120 121.437 120.400 -0.138 0.000 2.034 12 K HA -0.204 4.116 4.320 0.001 0.000 0.214 12 K C 1.868 178.394 176.600 -0.124 0.000 1.051 12 K CA 1.797 58.012 56.287 -0.120 0.000 0.931 12 K CB -0.380 32.034 32.500 -0.143 0.000 0.715 12 K HN -0.036 nan 8.250 nan 0.000 0.446 13 V N 1.121 120.936 119.914 -0.165 0.000 2.490 13 V HA -0.232 3.889 4.120 0.001 0.000 0.250 13 V C 2.294 178.320 176.094 -0.115 0.000 1.061 13 V CA 1.685 63.911 62.300 -0.123 0.000 1.064 13 V CB -0.442 31.293 31.823 -0.147 0.000 0.670 13 V HN 0.337 nan 8.190 nan 0.000 0.461 14 L N 0.567 121.694 121.223 -0.160 0.000 2.017 14 L HA -0.128 4.212 4.340 0.001 0.000 0.208 14 L C 0.637 177.403 176.870 -0.172 0.000 1.073 14 L CA 1.769 56.483 54.840 -0.210 0.000 0.745 14 L CB -0.361 41.589 42.059 -0.181 0.000 0.894 14 L HN 0.637 nan 8.230 nan 0.000 0.432 15 D N -1.872 118.457 120.400 -0.118 0.000 2.412 15 D HA 0.344 4.985 4.640 0.001 0.000 0.276 15 D C 0.018 176.271 176.300 -0.078 0.000 1.196 15 D CA -0.286 53.660 54.000 -0.091 0.000 0.905 15 D CB 1.224 41.980 40.800 -0.074 0.000 1.081 15 D HN 0.098 nan 8.370 nan 0.000 0.502 16 E N 0.167 120.308 120.200 -0.099 0.000 1.143 16 E HA 0.022 4.372 4.350 0.001 0.000 0.207 16 E C 0.894 177.397 176.600 -0.161 0.000 1.025 16 E CA 0.022 56.362 56.400 -0.100 0.000 0.914 16 E CB -0.621 29.064 29.700 -0.025 0.000 4.858 16 E HN 0.409 nan 8.360 nan 0.000 0.607 17 G N 0.655 109.416 108.800 -0.066 0.000 2.554 17 G HA2 0.283 4.244 3.960 0.001 0.000 0.238 17 G HA3 0.283 4.244 3.960 0.001 0.000 0.238 17 G C -0.629 174.237 174.900 -0.057 0.000 1.259 17 G CA 0.259 45.383 45.100 0.040 0.000 0.843 17 G HN 0.072 nan 8.290 nan 0.000 0.582 18 H N -0.594 118.524 119.070 0.080 0.000 2.621 18 H HA 0.396 4.952 4.556 0.001 0.000 0.360 18 H C -0.447 174.823 175.328 -0.096 0.000 1.163 18 H CA -0.647 55.426 56.048 0.041 0.000 1.194 18 H CB 1.675 31.453 29.762 0.025 0.000 1.649 18 H HN 0.472 nan 8.280 nan 0.000 0.532 19 F N 2.140 121.998 119.950 -0.154 0.000 2.563 19 F HA 0.231 4.758 4.527 0.001 0.000 0.363 19 F C -0.009 175.690 175.800 -0.168 0.000 1.123 19 F CA 0.540 58.334 58.000 -0.343 0.000 1.307 19 F CB 0.218 39.024 39.000 -0.325 0.000 1.115 19 F HN 0.330 nan 8.300 nan 0.000 0.592 20 K N 6.994 126.681 120.400 -1.189 0.000 2.550 20 K HA 0.388 4.709 4.320 0.001 0.000 0.252 20 K C -2.925 173.203 176.600 -0.787 0.000 0.943 20 K CA -1.932 53.959 56.287 -0.660 0.000 0.806 20 K CB 2.252 34.523 32.500 -0.381 0.000 1.289 20 K HN 0.266 nan 8.250 nan 0.000 0.435 21 P HA 0.259 nan 4.420 nan 0.000 0.276 21 P C -1.338 175.876 177.300 -0.144 0.000 1.261 21 P CA -0.136 62.886 63.100 -0.129 0.000 0.800 21 P CB 0.746 32.486 31.700 0.067 0.000 1.066 22 D N -1.683 118.672 120.400 -0.075 0.000 2.768 22 D HA 0.155 4.796 4.640 0.001 0.000 0.327 22 D C 0.779 176.993 176.300 -0.142 0.000 1.302 22 D CA -0.715 53.219 54.000 -0.110 0.000 0.897 22 D CB 0.643 41.342 40.800 -0.169 0.000 1.420 22 D HN 0.228 nan 8.370 nan 0.000 0.494 23 R N -0.080 120.341 120.500 -0.133 0.000 2.096 23 R HA -0.087 4.254 4.340 0.001 0.000 0.229 23 R C 0.935 177.000 176.300 -0.392 0.000 1.134 23 R CA 2.085 58.077 56.100 -0.181 0.000 0.917 23 R CB -0.934 29.340 30.300 -0.044 0.000 0.832 23 R HN 0.693 nan 8.270 nan 0.000 0.430 24 T N -1.174 113.263 114.554 -0.195 0.000 2.926 24 T HA -0.025 4.325 4.350 0.001 0.000 0.307 24 T C 0.340 174.883 174.700 -0.262 0.000 1.059 24 T CA -0.047 61.943 62.100 -0.183 0.000 1.122 24 T CB 0.793 69.611 68.868 -0.084 0.000 0.972 24 T HN 0.457 nan 8.240 nan 0.000 0.545 25 H N 0.214 119.326 119.070 0.069 0.000 2.555 25 H HA 0.240 4.797 4.556 0.001 0.000 0.283 25 H C 0.410 175.783 175.328 0.075 0.000 1.037 25 H CA -0.199 55.891 56.048 0.070 0.000 1.169 25 H CB 0.031 29.831 29.762 0.064 0.000 1.375 25 H HN 0.566 nan 8.280 nan 0.000 0.582 26 T N 0.894 115.521 114.554 0.122 0.000 2.749 26 T HA 0.271 4.621 4.350 0.001 0.000 0.295 26 T C 1.148 175.974 174.700 0.210 0.000 0.936 26 T CA -0.408 61.775 62.100 0.138 0.000 1.060 26 T CB 1.118 70.008 68.868 0.037 0.000 0.904 26 T HN 0.480 nan 8.240 nan 0.000 0.500 27 G N 2.356 111.273 108.800 0.194 0.000 2.684 27 G HA2 0.501 4.462 3.960 0.001 0.000 0.255 27 G HA3 0.501 4.462 3.960 0.001 0.000 0.255 27 G C 0.104 174.939 174.900 -0.108 0.000 1.219 27 G CA -0.324 44.809 45.100 0.056 0.000 0.901 27 G HN 0.862 nan 8.290 nan 0.000 0.548 28 T N -3.058 111.171 114.554 -0.542 0.000 2.843 28 T HA 0.551 4.901 4.350 0.001 0.000 0.302 28 T C -1.491 172.877 174.700 -0.552 0.000 1.232 28 T CA -0.836 61.007 62.100 -0.428 0.000 1.009 28 T CB 1.549 70.060 68.868 -0.595 0.000 1.254 28 T HN 0.380 nan 8.240 nan 0.000 0.504 29 Y N 0.672 120.858 120.300 -0.191 0.000 2.331 29 Y HA 0.714 5.265 4.550 0.001 0.000 0.338 29 Y C 0.711 176.558 175.900 -0.088 0.000 0.992 29 Y CA -0.245 57.791 58.100 -0.107 0.000 1.121 29 Y CB 2.100 40.536 38.460 -0.040 0.000 1.184 29 Y HN 0.925 nan 8.280 nan 0.000 0.469 30 S N 4.554 120.273 115.700 0.032 0.000 2.564 30 S HA 0.856 5.326 4.470 0.001 0.000 0.274 30 S C -1.169 173.485 174.600 0.091 0.000 1.124 30 S CA -0.629 57.598 58.200 0.044 0.000 0.869 30 S CB 0.747 63.936 63.200 -0.018 0.000 1.105 30 S HN 0.629 nan 8.310 nan 0.000 0.472 31 I N -0.066 120.553 120.570 0.081 0.000 3.042 31 I HA 0.816 4.987 4.170 0.001 0.000 0.310 31 I C -1.826 174.406 176.117 0.191 0.000 1.117 31 I CA -1.074 60.295 61.300 0.114 0.000 1.003 31 I CB 2.085 40.104 38.000 0.032 0.000 1.228 31 I HN 0.593 nan 8.210 nan 0.000 0.443 32 F N 2.880 122.849 119.950 0.032 0.000 2.507 32 F HA 0.778 5.305 4.527 0.001 0.000 0.328 32 F C 0.202 176.045 175.800 0.071 0.000 1.136 32 F CA -0.159 57.869 58.000 0.047 0.000 0.930 32 F CB 1.446 40.468 39.000 0.036 0.000 1.166 32 F HN 0.991 nan 8.300 nan 0.000 0.436 33 G N 4.170 112.717 108.800 -0.421 0.000 3.439 33 G HA2 0.139 4.100 3.960 0.001 0.000 0.684 33 G HA3 0.139 4.100 3.960 0.001 0.000 0.684 33 G C -1.631 173.265 174.900 -0.007 0.000 1.005 33 G CA -0.155 44.763 45.100 -0.304 0.000 0.837 33 G HN 1.448 nan 8.290 nan 0.000 0.470 34 H N 0.644 119.684 119.070 -0.049 0.000 3.094 34 H HA 0.729 5.285 4.556 0.001 0.000 0.346 34 H C -0.826 174.578 175.328 0.126 0.000 1.238 34 H CA -0.160 55.900 56.048 0.020 0.000 1.209 34 H CB 1.851 31.589 29.762 -0.041 0.000 1.911 34 H HN 0.849 nan 8.280 nan 0.000 0.540 35 Q N 4.675 124.200 119.800 -0.458 0.000 2.377 35 Q HA 0.606 4.946 4.340 0.001 0.000 0.279 35 Q C -1.739 174.050 176.000 -0.352 0.000 1.049 35 Q CA -1.029 54.627 55.803 -0.245 0.000 0.825 35 Q CB 2.180 30.789 28.738 -0.214 0.000 1.401 35 Q HN 0.728 nan 8.270 nan 0.000 0.404 36 M N 0.989 120.477 119.600 -0.187 0.000 2.470 36 M HA 0.667 5.147 4.480 0.001 0.000 0.285 36 M C -1.672 174.400 176.300 -0.380 0.000 1.213 36 M CA -1.001 54.146 55.300 -0.255 0.000 0.901 36 M CB 2.646 35.165 32.600 -0.134 0.000 1.718 36 M HN 0.620 nan 8.290 nan 0.000 0.469 37 R N 1.140 121.357 120.500 -0.472 0.000 2.803 37 R HA 0.877 5.218 4.340 0.001 0.000 0.276 37 R C -1.898 174.078 176.300 -0.540 0.000 0.978 37 R CA -0.659 55.207 56.100 -0.391 0.000 0.939 37 R CB 1.677 31.857 30.300 -0.201 0.000 1.179 37 R HN 0.628 nan 8.270 nan 0.000 0.472 38 F N 0.329 120.309 119.950 0.050 0.000 2.499 38 F HA 0.191 4.718 4.527 0.000 0.000 0.333 38 F C -0.240 175.609 175.800 0.081 0.000 1.138 38 F CA -1.037 57.020 58.000 0.095 0.000 0.945 38 F CB 1.906 41.005 39.000 0.165 0.000 1.181 38 F HN 0.507 nan 8.300 nan 0.000 0.435 39 D N 4.211 124.732 120.400 0.201 0.000 2.344 39 D HA 0.130 4.771 4.640 0.001 0.000 0.253 39 D C 0.887 177.286 176.300 0.164 0.000 1.255 39 D CA 0.232 54.317 54.000 0.143 0.000 0.894 39 D CB 0.810 41.669 40.800 0.098 0.000 1.067 39 D HN 0.600 nan 8.370 nan 0.000 0.492 40 L N 2.719 124.032 121.223 0.149 0.000 2.633 40 L HA -0.098 4.242 4.340 0.001 0.000 0.235 40 L C 1.895 178.858 176.870 0.155 0.000 1.163 40 L CA 0.526 55.447 54.840 0.135 0.000 0.859 40 L CB -0.377 41.693 42.059 0.017 0.000 0.973 40 L HN 0.359 nan 8.230 nan 0.000 0.451 41 S N -2.181 113.596 115.700 0.128 0.000 2.535 41 S HA 0.004 4.475 4.470 0.001 0.000 0.214 41 S C 1.662 176.334 174.600 0.119 0.000 0.980 41 S CA -0.185 58.090 58.200 0.124 0.000 0.907 41 S CB 0.242 63.499 63.200 0.095 0.000 0.790 41 S HN 0.181 nan 8.310 nan 0.000 0.510 42 K N 1.270 121.744 120.400 0.123 0.000 2.361 42 K HA 0.452 4.773 4.320 0.001 0.000 0.196 42 K C 0.826 177.497 176.600 0.118 0.000 1.039 42 K CA 0.630 56.984 56.287 0.111 0.000 1.001 42 K CB 0.435 33.001 32.500 0.111 0.000 0.795 42 K HN 0.574 nan 8.250 nan 0.000 0.495 43 G N -0.722 108.165 108.800 0.145 0.000 2.369 43 G HA2 0.014 3.974 3.960 0.001 0.000 0.307 43 G HA3 0.014 3.974 3.960 0.001 0.000 0.307 43 G C -1.954 173.058 174.900 0.186 0.000 1.327 43 G CA -1.098 44.092 45.100 0.148 0.000 0.963 43 G HN -0.002 nan 8.290 nan 0.000 0.590 44 F N 2.900 122.847 119.950 -0.005 0.000 2.411 44 F HA 0.612 5.140 4.527 0.000 0.000 0.350 44 F C -1.147 174.595 175.800 -0.096 0.000 1.114 44 F CA -2.375 55.590 58.000 -0.058 0.000 1.135 44 F CB 1.908 40.790 39.000 -0.197 0.000 1.120 44 F HN 0.196 nan 8.300 nan 0.000 0.495 45 P HA -0.066 nan 4.420 nan 0.000 0.299 45 P C -0.356 176.602 177.300 -0.570 0.000 1.515 45 P CA 0.256 62.991 63.100 -0.609 0.000 0.770 45 P CB -0.253 30.936 31.700 -0.852 0.000 1.614 46 L N 0.709 121.696 121.223 -0.395 0.000 2.281 46 L HA 0.177 4.517 4.340 0.001 0.000 0.285 46 L C 0.292 177.101 176.870 -0.101 0.000 1.074 46 L CA -0.634 54.048 54.840 -0.264 0.000 0.817 46 L CB 0.062 41.916 42.059 -0.341 0.000 1.168 46 L HN -0.059 nan 8.230 nan 0.000 0.434 47 L N 4.824 126.007 121.223 -0.066 0.000 2.578 47 L HA 0.000 4.341 4.340 0.001 0.000 0.279 47 L C 1.373 178.390 176.870 0.245 0.000 1.227 47 L CA 0.589 55.454 54.840 0.041 0.000 0.900 47 L CB 0.355 42.373 42.059 -0.069 0.000 1.144 47 L HN 0.858 nan 8.230 nan 0.000 0.496 48 T N -3.963 110.725 114.554 0.222 0.000 3.040 48 T HA -0.067 4.284 4.350 0.001 0.000 0.252 48 T C 1.460 176.317 174.700 0.262 0.000 1.064 48 T CA 0.528 62.772 62.100 0.241 0.000 1.110 48 T CB -0.191 68.801 68.868 0.207 0.000 0.921 48 T HN 0.715 nan 8.240 nan 0.000 0.480 49 T N -0.318 114.343 114.554 0.178 0.000 3.227 49 T HA 0.222 4.572 4.350 0.001 0.000 0.257 49 T C 0.259 174.983 174.700 0.039 0.000 1.162 49 T CA -0.035 62.088 62.100 0.039 0.000 1.051 49 T CB -0.418 68.433 68.868 -0.029 0.000 0.953 49 T HN 0.591 nan 8.240 nan 0.000 0.535 50 K N 0.479 120.954 120.400 0.126 0.000 2.622 50 K HA 0.227 4.547 4.320 0.001 0.000 0.263 50 K C -1.729 174.957 176.600 0.144 0.000 0.947 50 K CA -0.717 55.640 56.287 0.116 0.000 0.885 50 K CB 1.411 33.948 32.500 0.062 0.000 1.362 50 K HN 0.045 nan 8.250 nan 0.000 0.413 51 K N 3.734 124.214 120.400 0.134 0.000 2.338 51 K HA 0.219 4.540 4.320 0.001 0.000 0.290 51 K C -1.145 175.573 176.600 0.197 0.000 1.069 51 K CA -0.394 55.992 56.287 0.164 0.000 0.941 51 K CB 0.757 33.309 32.500 0.087 0.000 1.023 51 K HN 0.291 nan 8.250 nan 0.000 0.477 52 V N 7.672 127.740 119.914 0.257 0.000 2.398 52 V HA 0.282 4.402 4.120 0.001 0.000 0.286 52 V C -1.927 174.200 176.094 0.054 0.000 1.026 52 V CA -1.927 60.449 62.300 0.126 0.000 0.868 52 V CB 1.407 33.244 31.823 0.024 0.000 0.982 52 V HN 0.856 nan 8.190 nan 0.000 0.443 53 P HA -0.008 nan 4.420 nan 0.000 0.263 53 P C 0.609 177.827 177.300 -0.136 0.000 1.345 53 P CA 0.049 63.134 63.100 -0.025 0.000 1.119 53 P CB 0.192 31.901 31.700 0.015 0.000 1.363 54 F N 4.401 124.216 119.950 -0.225 0.000 2.161 54 F HA -0.089 4.439 4.527 0.001 0.000 0.300 54 F C 2.224 177.895 175.800 -0.215 0.000 1.089 54 F CA 2.116 59.956 58.000 -0.267 0.000 1.282 54 F CB -0.895 37.942 39.000 -0.271 0.000 1.010 54 F HN 0.291 nan 8.300 nan 0.000 0.485 55 G N 0.640 109.336 108.800 -0.172 0.000 2.469 55 G HA2 -0.254 3.707 3.960 0.001 0.000 0.220 55 G HA3 -0.254 3.707 3.960 0.001 0.000 0.220 55 G C 1.820 176.560 174.900 -0.267 0.000 1.136 55 G CA 1.212 46.172 45.100 -0.234 0.000 0.759 55 G HN 0.450 nan 8.290 nan 0.000 0.562 56 L N 0.299 121.394 121.223 -0.214 0.000 2.056 56 L HA -0.015 4.325 4.340 0.001 0.000 0.207 56 L C 2.796 179.526 176.870 -0.233 0.000 1.078 56 L CA 1.140 55.880 54.840 -0.166 0.000 0.749 56 L CB -0.533 41.496 42.059 -0.050 0.000 0.901 56 L HN 0.411 nan 8.230 nan 0.000 0.433 57 I N -0.006 120.349 120.570 -0.359 0.000 2.226 57 I HA -0.285 3.885 4.170 0.001 0.000 0.245 57 I C 2.535 178.417 176.117 -0.392 0.000 1.100 57 I CA 1.854 62.951 61.300 -0.339 0.000 1.374 57 I CB -0.528 37.277 38.000 -0.325 0.000 1.057 57 I HN 0.244 nan 8.210 nan 0.000 0.413 58 K N 1.359 121.406 120.400 -0.589 0.000 2.167 58 K HA -0.038 4.283 4.320 0.001 0.000 0.203 58 K C 1.942 178.351 176.600 -0.318 0.000 1.052 58 K CA 1.496 57.484 56.287 -0.498 0.000 0.956 58 K CB -0.746 31.354 32.500 -0.666 0.000 0.735 58 K HN 0.542 nan 8.250 nan 0.000 0.451 59 S N 0.929 116.448 115.700 -0.302 0.000 2.423 59 S HA -0.154 4.316 4.470 0.001 0.000 0.231 59 S C 1.969 176.481 174.600 -0.146 0.000 1.014 59 S CA 1.070 59.119 58.200 -0.252 0.000 0.965 59 S CB -0.134 62.876 63.200 -0.316 0.000 0.785 59 S HN 0.481 nan 8.310 nan 0.000 0.495 60 E N 0.510 120.577 120.200 -0.222 0.000 2.112 60 E HA -0.019 4.332 4.350 0.001 0.000 0.190 60 E C 1.940 178.183 176.600 -0.596 0.000 0.979 60 E CA 0.552 56.767 56.400 -0.308 0.000 0.814 60 E CB -0.097 29.467 29.700 -0.227 0.000 0.762 60 E HN 0.456 nan 8.360 nan 0.000 0.460 61 L N 1.016 121.997 121.223 -0.404 0.000 2.027 61 L HA -0.116 4.224 4.340 0.001 0.000 0.206 61 L C 2.179 178.974 176.870 -0.126 0.000 1.074 61 L CA 1.433 56.122 54.840 -0.252 0.000 0.745 61 L CB -0.376 41.606 42.059 -0.128 0.000 0.898 61 L HN 0.164 nan 8.230 nan 0.000 0.433 62 L N -2.139 118.986 121.223 -0.164 0.000 2.201 62 L HA -0.218 4.123 4.340 0.001 0.000 0.212 62 L C 2.277 178.805 176.870 -0.570 0.000 1.105 62 L CA 1.088 55.744 54.840 -0.307 0.000 0.775 62 L CB -0.660 41.273 42.059 -0.211 0.000 0.913 62 L HN 0.499 nan 8.230 nan 0.000 0.440 63 W N 0.425 121.440 121.300 -0.475 0.000 2.381 63 W HA -0.176 4.484 4.660 0.001 0.000 0.301 63 W C 2.221 178.607 176.519 -0.223 0.000 1.205 63 W CA 1.099 58.161 57.345 -0.471 0.000 1.285 63 W CB -0.251 29.098 29.460 -0.186 0.000 1.133 63 W HN -0.018 nan 8.180 nan 0.000 0.521 64 F N 0.359 120.223 119.950 -0.143 0.000 2.051 64 F HA -0.176 4.351 4.527 0.001 0.000 0.296 64 F C 2.240 177.972 175.800 -0.114 0.000 1.122 64 F CA 1.157 58.945 58.000 -0.353 0.000 1.201 64 F CB -1.720 36.985 39.000 -0.491 0.000 0.978 64 F HN -0.214 nan 8.300 nan 0.000 0.472 65 L N -0.386 121.013 121.223 0.294 0.000 2.129 65 L HA -0.247 4.093 4.340 0.001 0.000 0.212 65 L C 2.320 179.351 176.870 0.268 0.000 1.087 65 L CA 1.798 56.876 54.840 0.396 0.000 0.757 65 L CB -1.153 41.126 42.059 0.366 0.000 0.896 65 L HN 0.302 nan 8.230 nan 0.000 0.434 66 H N -1.573 117.501 119.070 0.006 0.000 2.529 66 H HA 0.130 4.686 4.556 0.001 0.000 0.277 66 H C 1.528 176.741 175.328 -0.193 0.000 0.999 66 H CA 0.224 56.199 56.048 -0.123 0.000 1.256 66 H CB 0.115 29.731 29.762 -0.243 0.000 1.402 66 H HN 0.429 nan 8.280 nan 0.000 0.566 67 G N 1.599 110.346 108.800 -0.088 0.000 2.160 67 G HA2 -0.255 3.705 3.960 0.001 0.000 0.244 67 G HA3 -0.255 3.705 3.960 0.001 0.000 0.244 67 G C -0.416 174.320 174.900 -0.273 0.000 1.022 67 G CA 0.292 45.293 45.100 -0.165 0.000 0.741 67 G HN 0.413 nan 8.290 nan 0.000 0.508 68 D N 0.180 120.329 120.400 -0.419 0.000 2.210 68 D HA 0.586 5.227 4.640 0.001 0.000 0.249 68 D C 1.465 177.215 176.300 -0.916 0.000 1.062 68 D CA 0.615 54.313 54.000 -0.502 0.000 0.891 68 D CB 1.075 41.633 40.800 -0.403 0.000 1.186 68 D HN 0.309 nan 8.370 nan 0.000 0.432 69 T N -0.165 114.090 114.554 -0.498 0.000 3.231 69 T HA 0.192 4.542 4.350 0.001 0.000 0.292 69 T C 0.258 174.999 174.700 0.068 0.000 1.001 69 T CA -0.725 61.104 62.100 -0.453 0.000 0.920 69 T CB -0.107 68.558 68.868 -0.337 0.000 1.140 69 T HN 0.197 nan 8.240 nan 0.000 0.525 70 N N 1.554 120.446 118.700 0.321 0.000 2.424 70 N HA 0.297 5.037 4.740 0.001 0.000 0.271 70 N C 0.891 176.717 175.510 0.528 0.000 0.985 70 N CA -0.557 52.715 53.050 0.369 0.000 0.921 70 N CB 1.226 39.845 38.487 0.221 0.000 1.149 70 N HN -0.033 nan 8.380 nan 0.000 0.492 71 I N 3.228 124.006 120.570 0.346 0.000 2.381 71 I HA -0.270 3.900 4.170 0.001 0.000 0.255 71 I C 2.388 178.534 176.117 0.048 0.000 1.140 71 I CA 1.058 62.445 61.300 0.145 0.000 1.404 71 I CB -0.458 37.670 38.000 0.212 0.000 1.075 71 I HN 0.668 nan 8.210 nan 0.000 0.433 72 R N 0.279 120.845 120.500 0.109 0.000 2.096 72 R HA -0.273 4.067 4.340 0.001 0.000 0.240 72 R C 2.493 178.838 176.300 0.074 0.000 1.139 72 R CA 2.059 58.193 56.100 0.057 0.000 0.952 72 R CB -0.671 29.672 30.300 0.072 0.000 0.854 72 R HN 0.250 nan 8.270 nan 0.000 0.436 73 F N 1.316 121.298 119.950 0.052 0.000 2.126 73 F HA -0.211 4.317 4.527 0.001 0.000 0.299 73 F C 1.779 177.569 175.800 -0.017 0.000 1.096 73 F CA 1.574 59.627 58.000 0.088 0.000 1.255 73 F CB -0.194 38.960 39.000 0.257 0.000 0.997 73 F HN 0.015 nan 8.300 nan 0.000 0.479 74 L N -0.283 120.807 121.223 -0.222 0.000 1.988 74 L HA -0.242 4.098 4.340 0.001 0.000 0.207 74 L C 2.562 179.240 176.870 -0.319 0.000 1.071 74 L CA 1.337 55.949 54.840 -0.380 0.000 0.744 74 L CB -1.022 40.740 42.059 -0.495 0.000 0.893 74 L HN 0.181 nan 8.230 nan 0.000 0.433 75 L N -0.462 120.603 121.223 -0.264 0.000 2.081 75 L HA -0.298 4.042 4.340 0.001 0.000 0.212 75 L C 2.738 179.452 176.870 -0.260 0.000 1.080 75 L CA 1.469 56.142 54.840 -0.279 0.000 0.754 75 L CB -0.624 41.342 42.059 -0.156 0.000 0.893 75 L HN 0.415 nan 8.230 nan 0.000 0.433 76 Q N -0.875 118.777 119.800 -0.247 0.000 2.170 76 Q HA -0.199 4.141 4.340 0.001 0.000 0.203 76 Q C 1.032 176.769 176.000 -0.437 0.000 0.976 76 Q CA 1.324 56.944 55.803 -0.305 0.000 0.858 76 Q CB -0.059 28.497 28.738 -0.303 0.000 0.907 76 Q HN 0.611 nan 8.270 nan 0.000 0.433 77 H N 0.146 118.984 119.070 -0.387 0.000 2.524 77 H HA 0.178 4.734 4.556 0.001 0.000 0.299 77 H C -0.460 174.702 175.328 -0.278 0.000 1.074 77 H CA -0.188 55.656 56.048 -0.341 0.000 1.115 77 H CB -0.028 29.471 29.762 -0.439 0.000 1.522 77 H HN 0.139 nan 8.280 nan 0.000 0.543 78 R N -0.074 120.294 120.500 -0.220 0.000 3.301 78 R HA -0.224 4.116 4.340 0.001 0.000 0.249 78 R C -0.953 175.167 176.300 -0.299 0.000 0.964 78 R CA 0.430 56.388 56.100 -0.237 0.000 0.653 78 R CB -2.450 27.809 30.300 -0.068 0.000 1.043 78 R HN 0.252 nan 8.270 nan 0.000 0.454 79 N N 0.813 119.261 118.700 -0.421 0.000 2.443 79 N HA 0.158 4.898 4.740 0.001 0.000 0.269 79 N C -0.300 174.979 175.510 -0.385 0.000 0.985 79 N CA -0.720 52.157 53.050 -0.288 0.000 0.921 79 N CB 0.851 39.213 38.487 -0.207 0.000 1.195 79 N HN 0.335 nan 8.380 nan 0.000 0.492 80 H N 4.389 123.475 119.070 0.025 0.000 2.505 80 H HA 0.183 4.739 4.556 0.001 0.000 0.286 80 H C 1.186 176.561 175.328 0.078 0.000 1.072 80 H CA -0.304 55.776 56.048 0.053 0.000 1.141 80 H CB 0.983 30.773 29.762 0.048 0.000 1.550 80 H HN 0.469 nan 8.280 nan 0.000 0.547 81 I N -0.655 119.996 120.570 0.135 0.000 2.335 81 I HA -0.240 3.930 4.170 0.001 0.000 0.251 81 I C 1.276 177.366 176.117 -0.044 0.000 1.129 81 I CA 1.256 62.570 61.300 0.023 0.000 1.402 81 I CB -0.794 37.179 38.000 -0.045 0.000 1.069 81 I HN 0.332 nan 8.210 nan 0.000 0.424 82 W N 0.471 121.905 121.300 0.224 0.000 3.103 82 W HA 0.129 4.790 4.660 0.001 0.000 0.325 82 W C 1.802 178.570 176.519 0.415 0.000 1.170 82 W CA -0.451 57.147 57.345 0.422 0.000 1.712 82 W CB -0.312 29.329 29.460 0.302 0.000 1.068 82 W HN 0.010 nan 8.180 nan 0.000 0.592 83 D N 1.434 122.102 120.400 0.446 0.000 2.149 83 D HA -0.266 4.374 4.640 0.001 0.000 0.194 83 D C 2.091 178.619 176.300 0.379 0.000 1.001 83 D CA 2.037 56.282 54.000 0.409 0.000 0.849 83 D CB -0.621 40.356 40.800 0.295 0.000 0.939 83 D HN 0.349 nan 8.370 nan 0.000 0.449 84 E N 0.010 120.341 120.200 0.218 0.000 2.219 84 E HA -0.222 4.128 4.350 0.001 0.000 0.198 84 E C 1.962 178.602 176.600 0.066 0.000 0.998 84 E CA 0.982 57.439 56.400 0.095 0.000 0.818 84 E CB -0.900 28.722 29.700 -0.130 0.000 0.741 84 E HN 0.534 nan 8.360 nan 0.000 0.477 85 W N 1.368 122.906 121.300 0.397 0.000 2.481 85 W HA 0.285 4.946 4.660 0.001 0.000 0.293 85 W C 2.868 179.603 176.519 0.360 0.000 1.201 85 W CA 0.602 58.175 57.345 0.379 0.000 1.328 85 W CB -0.322 29.405 29.460 0.446 0.000 1.112 85 W HN 0.150 nan 8.180 nan 0.000 0.546 86 A N 0.270 123.462 122.820 0.619 0.000 1.855 86 A HA -0.199 4.121 4.320 0.001 0.000 0.215 86 A C 1.809 179.601 177.584 0.347 0.000 1.191 86 A CA 1.482 53.866 52.037 0.577 0.000 0.613 86 A CB -1.404 18.036 19.000 0.733 0.000 0.829 86 A HN 0.280 nan 8.150 nan 0.000 0.442 87 F N 0.911 120.798 119.950 -0.106 0.000 2.063 87 F HA -0.285 4.243 4.527 0.001 0.000 0.298 87 F C 2.261 177.885 175.800 -0.294 0.000 1.109 87 F CA 2.494 60.019 58.000 -0.793 0.000 1.212 87 F CB -0.495 38.180 39.000 -0.542 0.000 0.973 87 F HN 0.509 nan 8.300 nan 0.000 0.480 88 E N 0.332 120.622 120.200 0.150 0.000 2.068 88 E HA -0.350 4.000 4.350 0.001 0.000 0.207 88 E C 2.178 178.801 176.600 0.038 0.000 1.032 88 E CA 2.427 58.952 56.400 0.208 0.000 0.839 88 E CB -0.238 29.646 29.700 0.308 0.000 0.758 88 E HN 0.513 nan 8.360 nan 0.000 0.457 89 K N 0.215 120.696 120.400 0.134 0.000 2.063 89 K HA -0.196 4.125 4.320 0.001 0.000 0.208 89 K C 2.139 178.802 176.600 0.105 0.000 1.048 89 K CA 1.692 58.076 56.287 0.162 0.000 0.928 89 K CB -0.641 32.025 32.500 0.276 0.000 0.713 89 K HN 0.512 nan 8.250 nan 0.000 0.442 90 W N 1.522 122.667 121.300 -0.258 0.000 2.354 90 W HA -0.213 4.447 4.660 0.001 0.000 0.315 90 W C 1.590 177.728 176.519 -0.634 0.000 1.206 90 W CA 1.013 57.997 57.345 -0.602 0.000 1.290 90 W CB -0.445 28.495 29.460 -0.867 0.000 1.152 90 W HN -0.127 nan 8.180 nan 0.000 0.489 91 V N 1.746 120.960 119.914 -1.166 0.000 2.867 91 V HA -0.227 3.893 4.120 0.001 0.000 0.260 91 V C 1.901 177.582 176.094 -0.689 0.000 1.099 91 V CA 1.954 63.357 62.300 -1.496 0.000 1.122 91 V CB -0.716 30.295 31.823 -1.352 0.000 0.708 91 V HN 0.108 nan 8.190 nan 0.000 0.490 92 K N 0.178 120.351 120.400 -0.379 0.000 2.681 92 K HA 0.178 4.499 4.320 0.001 0.000 0.211 92 K C 0.246 176.789 176.600 -0.096 0.000 1.075 92 K CA 0.097 56.287 56.287 -0.161 0.000 1.141 92 K CB 0.176 32.636 32.500 -0.066 0.000 0.896 92 K HN 0.607 nan 8.250 nan 0.000 0.470 93 S N -2.044 113.564 115.700 -0.154 0.000 2.745 93 S HA 0.300 4.770 4.470 0.001 0.000 0.306 93 S C 0.517 175.057 174.600 -0.100 0.000 1.137 93 S CA -0.906 57.276 58.200 -0.030 0.000 0.900 93 S CB 1.313 64.623 63.200 0.184 0.000 1.176 93 S HN 0.068 nan 8.310 nan 0.000 0.520 94 D N 0.555 120.950 120.400 -0.008 0.000 2.084 94 D HA -0.113 4.528 4.640 0.001 0.000 0.196 94 D C 1.549 177.726 176.300 -0.206 0.000 0.985 94 D CA 0.919 54.888 54.000 -0.052 0.000 0.826 94 D CB -0.173 40.665 40.800 0.063 0.000 0.978 94 D HN 0.601 nan 8.370 nan 0.000 0.456 95 E N 0.462 120.672 120.200 0.017 0.000 2.187 95 E HA -0.192 4.159 4.350 0.001 0.000 0.199 95 E C 0.341 176.739 176.600 -0.337 0.000 1.004 95 E CA 0.448 56.925 56.400 0.130 0.000 0.813 95 E CB -0.283 29.847 29.700 0.717 0.000 0.736 95 E HN 0.303 nan 8.360 nan 0.000 0.468 96 Y N 1.778 121.464 120.300 -1.023 0.000 2.496 96 Y HA -0.020 4.530 4.550 0.001 0.000 0.334 96 Y C -0.528 174.841 175.900 -0.886 0.000 1.080 96 Y CA 0.159 57.486 58.100 -1.288 0.000 1.355 96 Y CB 0.109 37.560 38.460 -1.681 0.000 1.193 96 Y HN -0.049 nan 8.280 nan 0.000 0.523 97 H N 5.220 123.812 119.070 -0.798 0.000 2.970 97 H HA 0.605 5.162 4.556 0.001 0.000 0.315 97 H C 0.093 174.941 175.328 -0.801 0.000 0.992 97 H CA -0.233 55.438 56.048 -0.630 0.000 1.363 97 H CB 1.078 30.686 29.762 -0.256 0.000 1.532 97 H HN 0.918 nan 8.280 nan 0.000 0.514 98 G N 2.329 110.580 108.800 -0.915 0.000 2.320 98 G HA2 0.105 4.066 3.960 0.001 0.000 0.296 98 G HA3 0.105 4.066 3.960 0.001 0.000 0.296 98 G C -2.861 171.910 174.900 -0.214 0.000 1.306 98 G CA -1.125 43.665 45.100 -0.517 0.000 0.836 98 G HN 0.108 nan 8.290 nan 0.000 0.517 99 P HA 0.078 nan 4.420 nan 0.000 0.229 99 P C 1.070 178.542 177.300 0.286 0.000 1.485 99 P CA 0.891 64.089 63.100 0.163 0.000 1.217 99 P CB -0.166 31.627 31.700 0.155 0.000 1.852 100 D N 3.210 123.771 120.400 0.269 0.000 7.291 100 D HA -0.365 4.275 4.640 0.001 0.000 0.243 100 D C 0.614 177.066 176.300 0.254 0.000 2.099 100 D CA 2.035 56.210 54.000 0.292 0.000 0.480 100 D CB -1.007 39.894 40.800 0.169 0.000 0.332 100 D HN 0.346 nan 8.370 nan 0.000 1.131 101 M N -0.064 119.739 119.600 0.338 0.000 2.212 101 M HA -0.139 4.342 4.480 0.001 0.000 0.193 101 M C -0.599 175.970 176.300 0.448 0.000 0.493 101 M CA 1.202 56.776 55.300 0.458 0.000 0.427 101 M CB -3.379 29.413 32.600 0.321 0.000 1.120 101 M HN 0.092 nan 8.290 nan 0.000 0.929 102 T N 1.256 115.977 114.554 0.279 0.000 2.817 102 T HA 0.340 4.690 4.350 0.001 0.000 0.293 102 T C 0.869 175.607 174.700 0.063 0.000 0.964 102 T CA 0.226 62.419 62.100 0.155 0.000 1.085 102 T CB 1.361 70.266 68.868 0.061 0.000 0.921 102 T HN 0.539 nan 8.240 nan 0.000 0.502 103 D N 0.975 121.350 120.400 -0.042 0.000 2.837 103 D HA -0.206 4.434 4.640 0.001 0.000 0.230 103 D C 0.820 177.035 176.300 -0.141 0.000 1.152 103 D CA 0.911 54.795 54.000 -0.193 0.000 0.736 103 D CB -1.336 39.303 40.800 -0.268 0.000 1.084 103 D HN 0.632 nan 8.370 nan 0.000 0.429 104 F N -1.897 118.063 119.950 0.017 0.000 2.087 104 F HA -0.074 4.453 4.527 0.001 0.000 0.299 104 F C 2.441 178.166 175.800 -0.125 0.000 1.100 104 F CA 1.441 59.443 58.000 0.003 0.000 1.226 104 F CB -1.260 37.692 39.000 -0.080 0.000 0.983 104 F HN 0.030 nan 8.300 nan 0.000 0.479 105 G N -0.066 108.484 108.800 -0.418 0.000 2.547 105 G HA2 -0.337 3.623 3.960 0.001 0.000 0.221 105 G HA3 -0.337 3.623 3.960 0.001 0.000 0.221 105 G C 1.148 175.949 174.900 -0.165 0.000 1.140 105 G CA 1.752 46.696 45.100 -0.260 0.000 0.760 105 G HN 0.547 nan 8.290 nan 0.000 0.583 106 H N 0.205 119.157 119.070 -0.197 0.000 2.268 106 H HA 0.104 4.661 4.556 0.001 0.000 0.304 106 H C 2.874 178.133 175.328 -0.115 0.000 1.064 106 H CA 1.418 57.382 56.048 -0.140 0.000 1.316 106 H CB -0.246 29.428 29.762 -0.146 0.000 1.386 106 H HN 0.269 nan 8.280 nan 0.000 0.496 107 R N 0.402 120.888 120.500 -0.024 0.000 2.133 107 R HA -0.149 4.191 4.340 0.001 0.000 0.247 107 R C 2.380 178.708 176.300 0.046 0.000 1.151 107 R CA 1.653 57.634 56.100 -0.197 0.000 0.971 107 R CB -0.404 29.402 30.300 -0.824 0.000 0.866 107 R HN 0.203 nan 8.270 nan 0.000 0.447 108 S N 1.371 117.189 115.700 0.196 0.000 2.359 108 S HA -0.179 4.291 4.470 0.001 0.000 0.224 108 S C 1.819 176.499 174.600 0.134 0.000 1.035 108 S CA 1.234 59.580 58.200 0.244 0.000 1.018 108 S CB -0.189 63.081 63.200 0.116 0.000 0.876 108 S HN 0.412 nan 8.310 nan 0.000 0.448 109 Q N 0.012 119.846 119.800 0.058 0.000 2.488 109 Q HA 0.064 4.404 4.340 0.001 0.000 0.211 109 Q C 1.298 177.313 176.000 0.025 0.000 0.967 109 Q CA 0.616 56.435 55.803 0.026 0.000 0.926 109 Q CB 0.073 28.794 28.738 -0.027 0.000 0.992 109 Q HN 0.282 nan 8.270 nan 0.000 0.506 110 K N -0.277 120.141 120.400 0.030 0.000 2.435 110 K HA 0.127 4.447 4.320 0.001 0.000 0.199 110 K C -0.013 176.601 176.600 0.024 0.000 1.153 110 K CA 0.261 56.556 56.287 0.014 0.000 0.974 110 K CB 0.959 33.453 32.500 -0.010 0.000 0.997 110 K HN 0.075 nan 8.250 nan 0.000 0.547 111 D N 0.779 121.216 120.400 0.061 0.000 2.646 111 D HA 0.167 4.808 4.640 0.001 0.000 0.245 111 D C -1.976 174.409 176.300 0.141 0.000 1.099 111 D CA -1.919 52.134 54.000 0.089 0.000 0.849 111 D CB 2.930 43.780 40.800 0.084 0.000 1.448 111 D HN -0.214 nan 8.370 nan 0.000 0.489 112 P HA -0.091 nan 4.420 nan 0.000 0.210 112 P C 0.776 178.148 177.300 0.119 0.000 1.191 112 P CA 1.186 64.345 63.100 0.098 0.000 0.917 112 P CB 0.538 32.278 31.700 0.067 0.000 0.778 113 E N -1.502 118.771 120.200 0.121 0.000 2.274 113 E HA -0.092 4.258 4.350 0.001 0.000 0.194 113 E C 1.958 178.651 176.600 0.155 0.000 0.996 113 E CA 0.284 56.753 56.400 0.115 0.000 0.840 113 E CB -0.511 29.242 29.700 0.089 0.000 0.772 113 E HN 0.216 nan 8.360 nan 0.000 0.491 114 F N 1.926 121.920 119.950 0.073 0.000 2.113 114 F HA -0.134 4.393 4.527 0.001 0.000 0.297 114 F C 2.285 178.171 175.800 0.143 0.000 1.103 114 F CA 1.374 59.432 58.000 0.097 0.000 1.248 114 F CB -0.311 38.735 39.000 0.076 0.000 0.999 114 F HN -0.053 nan 8.300 nan 0.000 0.475 115 A N 0.678 123.642 122.820 0.241 0.000 1.958 115 A HA -0.209 4.111 4.320 0.001 0.000 0.221 115 A C 2.384 180.030 177.584 0.104 0.000 1.178 115 A CA 2.184 54.337 52.037 0.193 0.000 0.642 115 A CB -1.643 17.477 19.000 0.199 0.000 0.816 115 A HN 0.578 nan 8.150 nan 0.000 0.453 116 A N -1.237 121.616 122.820 0.054 0.000 1.968 116 A HA 0.106 4.427 4.320 0.001 0.000 0.217 116 A C 2.279 179.853 177.584 -0.016 0.000 1.169 116 A CA 1.534 53.584 52.037 0.022 0.000 0.638 116 A CB -0.777 18.238 19.000 0.024 0.000 0.812 116 A HN 0.724 nan 8.150 nan 0.000 0.446 117 V N -1.282 118.595 119.914 -0.062 0.000 2.591 117 V HA -0.152 3.968 4.120 0.001 0.000 0.249 117 V C 2.158 178.171 176.094 -0.135 0.000 1.053 117 V CA 2.092 64.342 62.300 -0.084 0.000 1.068 117 V CB -0.632 31.144 31.823 -0.079 0.000 0.689 117 V HN 0.699 nan 8.190 nan 0.000 0.462 118 Y N 0.892 120.952 120.300 -0.400 0.000 2.145 118 Y HA -0.263 4.287 4.550 0.001 0.000 0.286 118 Y C 2.431 178.145 175.900 -0.309 0.000 1.145 118 Y CA 2.477 60.318 58.100 -0.432 0.000 1.148 118 Y CB -0.745 37.367 38.460 -0.580 0.000 0.981 118 Y HN 0.555 nan 8.280 nan 0.000 0.507 119 H N -0.675 118.088 119.070 -0.512 0.000 2.457 119 H HA -0.048 4.508 4.556 0.001 0.000 0.294 119 H C 2.039 177.149 175.328 -0.364 0.000 1.064 119 H CA 1.464 57.176 56.048 -0.560 0.000 1.330 119 H CB 0.142 29.721 29.762 -0.304 0.000 1.395 119 H HN 0.409 nan 8.280 nan 0.000 0.541 120 E N 0.399 120.523 120.200 -0.128 0.000 2.107 120 E HA -0.121 4.230 4.350 0.001 0.000 0.191 120 E C 1.962 178.511 176.600 -0.085 0.000 0.982 120 E CA 0.954 57.313 56.400 -0.068 0.000 0.809 120 E CB -0.023 29.663 29.700 -0.023 0.000 0.756 120 E HN 0.387 nan 8.360 nan 0.000 0.459 121 E N -0.151 119.985 120.200 -0.107 0.000 2.051 121 E HA -0.188 4.162 4.350 0.001 0.000 0.192 121 E C 1.941 178.560 176.600 0.031 0.000 0.991 121 E CA 1.428 57.855 56.400 0.044 0.000 0.799 121 E CB -0.250 29.527 29.700 0.129 0.000 0.748 121 E HN 0.315 nan 8.360 nan 0.000 0.449 122 M N 0.581 119.901 119.600 -0.467 0.000 2.175 122 M HA -0.063 4.417 4.480 0.001 0.000 0.264 122 M C 2.018 178.162 176.300 -0.260 0.000 1.063 122 M CA 1.615 56.522 55.300 -0.656 0.000 1.119 122 M CB -0.312 31.449 32.600 -1.399 0.000 1.377 122 M HN 0.047 nan 8.290 nan 0.000 0.415 123 A N 0.246 122.900 122.820 -0.276 0.000 1.892 123 A HA -0.252 4.069 4.320 0.001 0.000 0.218 123 A C 2.171 179.739 177.584 -0.028 0.000 1.188 123 A CA 2.280 54.244 52.037 -0.122 0.000 0.631 123 A CB -0.732 18.233 19.000 -0.059 0.000 0.822 123 A HN 0.615 nan 8.150 nan 0.000 0.447 124 K N -1.725 118.684 120.400 0.015 0.000 2.026 124 K HA -0.098 4.223 4.320 0.001 0.000 0.208 124 K C 1.814 178.426 176.600 0.020 0.000 1.048 124 K CA 1.471 57.775 56.287 0.028 0.000 0.929 124 K CB -0.376 32.167 32.500 0.072 0.000 0.713 124 K HN 0.464 nan 8.250 nan 0.000 0.439 125 F N 2.982 122.919 119.950 -0.021 0.000 2.065 125 F HA -0.281 4.246 4.527 0.001 0.000 0.298 125 F C 1.611 177.411 175.800 0.000 0.000 1.112 125 F CA 1.846 59.829 58.000 -0.028 0.000 1.212 125 F CB -0.336 38.795 39.000 0.219 0.000 0.975 125 F HN 0.022 nan 8.300 nan 0.000 0.476 126 D N -0.005 120.369 120.400 -0.045 0.000 2.123 126 D HA -0.212 4.428 4.640 0.001 0.000 0.196 126 D C 1.882 178.101 176.300 -0.135 0.000 0.992 126 D CA 1.772 55.707 54.000 -0.108 0.000 0.833 126 D CB -0.659 40.162 40.800 0.036 0.000 0.954 126 D HN 0.493 nan 8.370 nan 0.000 0.455 127 D N -0.210 120.144 120.400 -0.076 0.000 2.183 127 D HA -0.101 4.539 4.640 0.001 0.000 0.203 127 D C 2.011 178.298 176.300 -0.021 0.000 0.969 127 D CA 0.704 54.706 54.000 0.005 0.000 0.842 127 D CB 0.156 40.983 40.800 0.045 0.000 0.957 127 D HN -0.014 nan 8.370 nan 0.000 0.484 128 R N -0.572 119.799 120.500 -0.216 0.000 2.119 128 R HA 0.031 4.372 4.340 0.001 0.000 0.222 128 R C 1.896 178.039 176.300 -0.263 0.000 1.088 128 R CA 0.602 56.457 56.100 -0.409 0.000 0.984 128 R CB -0.016 29.735 30.300 -0.915 0.000 0.884 128 R HN 0.095 nan 8.270 nan 0.000 0.447 129 V N 0.681 120.478 119.914 -0.194 0.000 2.488 129 V HA -0.131 3.990 4.120 0.001 0.000 0.246 129 V C 2.043 178.071 176.094 -0.110 0.000 1.046 129 V CA 1.242 63.513 62.300 -0.050 0.000 1.053 129 V CB -0.119 31.544 31.823 -0.267 0.000 0.679 129 V HN 0.345 nan 8.190 nan 0.000 0.458 130 L N -0.970 120.122 121.223 -0.218 0.000 2.275 130 L HA -0.146 4.195 4.340 0.001 0.000 0.215 130 L C 2.094 178.600 176.870 -0.605 0.000 1.119 130 L CA 1.551 56.153 54.840 -0.397 0.000 0.790 130 L CB -0.270 41.483 42.059 -0.511 0.000 0.919 130 L HN 0.513 nan 8.230 nan 0.000 0.443 131 H N -3.680 115.354 119.070 -0.061 0.000 2.735 131 H HA 0.105 4.662 4.556 0.001 0.000 0.250 131 H C 0.423 175.735 175.328 -0.027 0.000 0.948 131 H CA -0.354 55.665 56.048 -0.048 0.000 1.137 131 H CB 0.600 30.322 29.762 -0.067 0.000 1.440 131 H HN -0.048 nan 8.280 nan 0.000 0.444 132 D N 1.540 121.979 120.400 0.065 0.000 2.435 132 D HA -0.025 4.615 4.640 0.001 0.000 0.230 132 D C 0.083 176.450 176.300 0.111 0.000 1.215 132 D CA 0.077 54.123 54.000 0.078 0.000 0.947 132 D CB 0.378 41.209 40.800 0.053 0.000 1.048 132 D HN 0.211 nan 8.370 nan 0.000 0.512 133 D N 2.335 122.781 120.400 0.076 0.000 2.254 133 D HA -0.204 4.437 4.640 0.001 0.000 0.201 133 D C 1.684 178.026 176.300 0.070 0.000 0.998 133 D CA 1.421 55.458 54.000 0.062 0.000 0.885 133 D CB 0.319 41.146 40.800 0.046 0.000 0.915 133 D HN 0.531 nan 8.370 nan 0.000 0.460 134 A N -0.800 122.077 122.820 0.095 0.000 1.943 134 A HA 0.006 4.326 4.320 0.001 0.000 0.213 134 A C 1.953 179.605 177.584 0.113 0.000 1.181 134 A CA 0.296 52.384 52.037 0.086 0.000 0.653 134 A CB -0.725 18.330 19.000 0.093 0.000 0.833 134 A HN 0.258 nan 8.150 nan 0.000 0.451 135 F N 1.300 121.265 119.950 0.024 0.000 2.102 135 F HA -0.091 4.437 4.527 0.001 0.000 0.298 135 F C 2.521 178.340 175.800 0.033 0.000 1.105 135 F CA 1.272 59.310 58.000 0.064 0.000 1.239 135 F CB -0.344 38.658 39.000 0.004 0.000 0.991 135 F HN 0.247 nan 8.300 nan 0.000 0.474 136 A N 0.382 123.287 122.820 0.142 0.000 1.883 136 A HA -0.142 4.178 4.320 0.001 0.000 0.217 136 A C 2.377 179.947 177.584 -0.024 0.000 1.186 136 A CA 1.988 54.045 52.037 0.034 0.000 0.624 136 A CB -1.613 17.415 19.000 0.047 0.000 0.822 136 A HN 0.502 nan 8.150 nan 0.000 0.444 137 A N -0.887 121.919 122.820 -0.024 0.000 2.015 137 A HA -0.079 4.241 4.320 0.001 0.000 0.219 137 A C 2.047 179.557 177.584 -0.122 0.000 1.163 137 A CA 2.227 54.235 52.037 -0.047 0.000 0.646 137 A CB -0.277 18.705 19.000 -0.030 0.000 0.806 137 A HN 0.450 nan 8.150 nan 0.000 0.448 138 K N -1.899 118.367 120.400 -0.223 0.000 2.166 138 K HA 0.066 4.386 4.320 0.001 0.000 0.201 138 K C 0.887 177.089 176.600 -0.663 0.000 1.052 138 K CA 1.303 57.309 56.287 -0.467 0.000 0.969 138 K CB -0.233 31.908 32.500 -0.598 0.000 0.761 138 K HN 0.479 nan 8.250 nan 0.000 0.459 139 Y N -1.991 118.149 120.300 -0.267 0.000 2.423 139 Y HA 0.359 4.909 4.550 0.001 0.000 0.257 139 Y C 1.806 177.702 175.900 -0.005 0.000 1.087 139 Y CA 0.132 58.128 58.100 -0.172 0.000 1.258 139 Y CB 0.422 38.622 38.460 -0.434 0.000 1.237 139 Y HN 0.108 nan 8.280 nan 0.000 0.517 140 G N -0.672 108.156 108.800 0.047 0.000 2.494 140 G HA2 -0.136 3.824 3.960 0.001 0.000 0.216 140 G HA3 -0.136 3.824 3.960 0.001 0.000 0.216 140 G C 0.015 175.005 174.900 0.149 0.000 1.140 140 G CA 0.307 45.470 45.100 0.104 0.000 0.801 140 G HN 0.136 nan 8.290 nan 0.000 0.536 141 D N 0.423 120.873 120.400 0.083 0.000 2.336 141 D HA 0.248 4.888 4.640 0.001 0.000 0.249 141 D C 1.633 177.975 176.300 0.070 0.000 1.213 141 D CA -0.279 53.761 54.000 0.066 0.000 0.870 141 D CB 0.911 41.710 40.800 -0.002 0.000 1.076 141 D HN 0.044 nan 8.370 nan 0.000 0.483 142 L N 3.110 124.387 121.223 0.089 0.000 2.240 142 L HA 0.161 4.501 4.340 0.001 0.000 0.211 142 L C 1.997 178.839 176.870 -0.046 0.000 1.106 142 L CA 0.567 55.449 54.840 0.070 0.000 0.793 142 L CB -0.652 41.462 42.059 0.092 0.000 0.927 142 L HN 0.731 nan 8.230 nan 0.000 0.446 143 G N 0.723 109.458 108.800 -0.108 0.000 4.933 143 G HA2 -0.310 3.650 3.960 0.001 0.000 0.285 143 G HA3 -0.310 3.650 3.960 0.001 0.000 0.285 143 G C 0.214 174.966 174.900 -0.247 0.000 1.596 143 G CA -0.096 44.901 45.100 -0.170 0.000 1.081 143 G HN 0.119 nan 8.290 nan 0.000 0.710 144 L N 2.164 123.230 121.223 -0.261 0.000 2.387 144 L HA 0.550 4.891 4.340 0.001 0.000 0.267 144 L C 0.019 176.646 176.870 -0.404 0.000 1.197 144 L CA -0.523 54.118 54.840 -0.332 0.000 1.070 144 L CB 0.508 42.373 42.059 -0.324 0.000 1.349 144 L HN 0.329 nan 8.230 nan 0.000 0.422 145 V N -0.141 119.486 119.914 -0.479 0.000 3.074 145 V HA 0.250 4.370 4.120 0.001 0.000 0.314 145 V C 0.563 176.239 176.094 -0.696 0.000 1.117 145 V CA -0.791 61.118 62.300 -0.653 0.000 1.014 145 V CB 1.735 33.125 31.823 -0.722 0.000 1.057 145 V HN 0.333 nan 8.190 nan 0.000 0.438 146 Y N 1.932 121.781 120.300 -0.751 0.000 2.132 146 Y HA -0.244 4.307 4.550 0.001 0.000 0.280 146 Y C 2.421 177.665 175.900 -1.093 0.000 1.193 146 Y CA 2.359 59.803 58.100 -1.095 0.000 1.157 146 Y CB -0.999 36.317 38.460 -1.906 0.000 0.966 146 Y HN 0.835 nan 8.280 nan 0.000 0.511 147 G N -0.636 107.690 108.800 -0.789 0.000 2.459 147 G HA2 -0.329 3.631 3.960 0.001 0.000 0.217 147 G HA3 -0.329 3.631 3.960 0.001 0.000 0.217 147 G C 1.909 176.653 174.900 -0.260 0.000 1.183 147 G CA 1.739 46.539 45.100 -0.500 0.000 0.776 147 G HN 0.509 nan 8.290 nan 0.000 0.552 148 S N -0.078 115.444 115.700 -0.296 0.000 2.406 148 S HA -0.079 4.391 4.470 0.001 0.000 0.228 148 S C 2.234 176.816 174.600 -0.030 0.000 1.020 148 S CA 1.551 59.659 58.200 -0.154 0.000 0.965 148 S CB -0.313 62.764 63.200 -0.204 0.000 0.798 148 S HN 0.483 nan 8.310 nan 0.000 0.488 149 Q N -0.386 119.379 119.800 -0.058 0.000 2.119 149 Q HA -0.006 4.334 4.340 0.001 0.000 0.201 149 Q C 1.696 178.008 176.000 0.520 0.000 0.972 149 Q CA 1.640 57.547 55.803 0.173 0.000 0.847 149 Q CB -0.185 28.622 28.738 0.115 0.000 0.903 149 Q HN 0.684 nan 8.270 nan 0.000 0.433 150 W N 0.335 121.735 121.300 0.166 0.000 2.453 150 W HA 0.016 4.676 4.660 0.001 0.000 0.289 150 W C 1.514 178.111 176.519 0.130 0.000 1.215 150 W CA 0.741 58.199 57.345 0.189 0.000 1.297 150 W CB 0.023 29.587 29.460 0.174 0.000 1.113 150 W HN 0.084 nan 8.180 nan 0.000 0.551 151 R N -1.111 119.566 120.500 0.295 0.000 2.476 151 R HA 0.455 4.795 4.340 0.001 0.000 0.276 151 R C 0.460 176.811 176.300 0.085 0.000 0.941 151 R CA 0.551 56.728 56.100 0.128 0.000 1.088 151 R CB 0.583 30.888 30.300 0.008 0.000 1.216 151 R HN -0.077 nan 8.270 nan 0.000 0.533 152 A N 0.758 123.656 122.820 0.129 0.000 3.292 152 A HA 0.090 4.410 4.320 0.001 0.000 0.231 152 A C -1.087 176.610 177.584 0.189 0.000 0.952 152 A CA -0.582 51.518 52.037 0.104 0.000 1.044 152 A CB -0.078 18.959 19.000 0.061 0.000 1.236 152 A HN 0.374 nan 8.150 nan 0.000 0.525 153 W N 2.550 123.879 121.300 0.049 0.000 2.692 153 W HA 0.134 4.794 4.660 0.001 0.000 0.339 153 W C -0.606 175.941 176.519 0.048 0.000 1.415 153 W CA 0.725 58.109 57.345 0.065 0.000 1.389 153 W CB -0.102 29.389 29.460 0.050 0.000 1.492 153 W HN 0.549 nan 8.180 nan 0.000 0.545 154 H N 3.074 122.062 119.070 -0.137 0.000 2.886 154 H HA 0.046 4.602 4.556 0.001 0.000 0.329 154 H C 1.002 176.347 175.328 0.028 0.000 1.044 154 H CA 1.032 57.039 56.048 -0.068 0.000 1.456 154 H CB 0.882 30.556 29.762 -0.146 0.000 1.464 154 H HN 0.237 nan 8.280 nan 0.000 0.573 155 T N -0.796 113.822 114.554 0.106 0.000 2.884 155 T HA 0.198 4.549 4.350 0.001 0.000 0.277 155 T C 1.572 176.326 174.700 0.091 0.000 0.976 155 T CA -0.251 61.933 62.100 0.140 0.000 0.956 155 T CB 1.080 70.002 68.868 0.091 0.000 1.113 155 T HN 0.552 nan 8.240 nan 0.000 0.554 156 S N -0.124 115.627 115.700 0.085 0.000 2.406 156 S HA -0.010 4.460 4.470 0.001 0.000 0.228 156 S C 1.356 175.979 174.600 0.039 0.000 1.020 156 S CA 0.225 58.459 58.200 0.058 0.000 0.965 156 S CB -0.587 62.647 63.200 0.056 0.000 0.798 156 S HN 0.709 nan 8.310 nan 0.000 0.488 157 K N 1.350 121.770 120.400 0.033 0.000 2.665 157 K HA 0.232 4.552 4.320 0.001 0.000 0.214 157 K C 1.227 177.833 176.600 0.009 0.000 1.032 157 K CA 0.347 56.645 56.287 0.018 0.000 1.198 157 K CB -0.578 31.930 32.500 0.013 0.000 0.941 157 K HN 0.592 nan 8.250 nan 0.000 0.491 158 G N 1.754 110.564 108.800 0.016 0.000 2.228 158 G HA2 -0.355 3.605 3.960 0.001 0.000 0.270 158 G HA3 -0.355 3.605 3.960 0.001 0.000 0.270 158 G C 0.257 175.124 174.900 -0.056 0.000 0.976 158 G CA 0.998 46.104 45.100 0.009 0.000 0.636 158 G HN 0.506 nan 8.290 nan 0.000 0.542 159 D N -0.695 119.664 120.400 -0.070 0.000 2.403 159 D HA 0.677 5.318 4.640 0.001 0.000 0.278 159 D C 0.555 176.718 176.300 -0.228 0.000 1.230 159 D CA 0.739 54.667 54.000 -0.119 0.000 1.062 159 D CB 0.684 41.448 40.800 -0.059 0.000 1.119 159 D HN 0.060 nan 8.370 nan 0.000 0.557 160 T N -0.000 114.449 114.554 -0.173 0.000 2.956 160 T HA 0.437 4.787 4.350 0.001 0.000 0.312 160 T C -1.153 173.531 174.700 -0.027 0.000 1.151 160 T CA -0.634 61.364 62.100 -0.169 0.000 1.024 160 T CB 0.808 69.504 68.868 -0.287 0.000 1.140 160 T HN 0.150 nan 8.240 nan 0.000 0.473 161 I N 2.791 123.401 120.570 0.066 0.000 2.354 161 I HA 0.321 4.491 4.170 0.001 0.000 0.292 161 I C 0.168 176.338 176.117 0.088 0.000 0.989 161 I CA -0.669 60.675 61.300 0.075 0.000 1.188 161 I CB 1.538 39.593 38.000 0.091 0.000 1.342 161 I HN 0.637 nan 8.210 nan 0.000 0.457 162 D N 5.703 126.130 120.400 0.045 0.000 2.631 162 D HA 0.069 4.709 4.640 0.001 0.000 0.227 162 D C 1.178 177.516 176.300 0.064 0.000 1.146 162 D CA -0.003 54.025 54.000 0.046 0.000 1.009 162 D CB 0.354 41.156 40.800 0.003 0.000 1.057 162 D HN 0.529 nan 8.370 nan 0.000 0.509 163 Q N 1.979 121.832 119.800 0.087 0.000 2.028 163 Q HA -0.234 4.106 4.340 0.001 0.000 0.213 163 Q C 1.825 177.853 176.000 0.046 0.000 1.017 163 Q CA 1.649 57.477 55.803 0.042 0.000 0.875 163 Q CB -0.025 28.748 28.738 0.058 0.000 0.962 163 Q HN 0.559 nan 8.270 nan 0.000 0.413 164 L N -0.491 120.793 121.223 0.101 0.000 2.017 164 L HA -0.143 4.198 4.340 0.001 0.000 0.208 164 L C 2.280 179.256 176.870 0.176 0.000 1.073 164 L CA 1.608 56.523 54.840 0.126 0.000 0.745 164 L CB -0.914 41.262 42.059 0.196 0.000 0.894 164 L HN 0.529 nan 8.230 nan 0.000 0.432 165 G N -0.487 108.443 108.800 0.218 0.000 2.469 165 G HA2 -0.322 3.638 3.960 0.001 0.000 0.219 165 G HA3 -0.322 3.638 3.960 0.001 0.000 0.219 165 G C 1.048 176.023 174.900 0.126 0.000 1.150 165 G CA 1.078 46.332 45.100 0.257 0.000 0.763 165 G HN 0.386 nan 8.290 nan 0.000 0.561 166 D N 0.080 120.521 120.400 0.069 0.000 2.084 166 D HA -0.088 4.553 4.640 0.001 0.000 0.194 166 D C 2.693 178.999 176.300 0.011 0.000 0.990 166 D CA 0.698 54.716 54.000 0.030 0.000 0.826 166 D CB -0.842 39.965 40.800 0.011 0.000 0.971 166 D HN 0.134 nan 8.370 nan 0.000 0.453 167 V N 1.147 121.064 119.914 0.006 0.000 2.324 167 V HA -0.254 3.866 4.120 0.001 0.000 0.250 167 V C 2.381 178.424 176.094 -0.084 0.000 1.060 167 V CA 1.327 63.616 62.300 -0.019 0.000 1.042 167 V CB -0.350 31.485 31.823 0.019 0.000 0.650 167 V HN 0.226 nan 8.190 nan 0.000 0.450 168 I N 0.239 120.753 120.570 -0.093 0.000 2.315 168 I HA -0.237 3.933 4.170 0.001 0.000 0.248 168 I C 2.563 178.607 176.117 -0.121 0.000 1.117 168 I CA 1.869 63.068 61.300 -0.169 0.000 1.404 168 I CB -0.511 37.388 38.000 -0.168 0.000 1.071 168 I HN 0.553 nan 8.210 nan 0.000 0.419 169 E N 0.984 121.150 120.200 -0.056 0.000 2.150 169 E HA -0.257 4.094 4.350 0.001 0.000 0.193 169 E C 2.057 178.625 176.600 -0.053 0.000 0.985 169 E CA 0.891 57.262 56.400 -0.048 0.000 0.814 169 E CB -0.247 29.446 29.700 -0.012 0.000 0.752 169 E HN 0.480 nan 8.360 nan 0.000 0.466 170 Q N 0.584 120.366 119.800 -0.030 0.000 2.119 170 Q HA -0.085 4.255 4.340 0.001 0.000 0.201 170 Q C 2.412 178.389 176.000 -0.037 0.000 0.972 170 Q CA 1.294 57.106 55.803 0.014 0.000 0.847 170 Q CB -0.059 28.694 28.738 0.026 0.000 0.903 170 Q HN 0.517 nan 8.270 nan 0.000 0.433 171 I N 0.507 121.013 120.570 -0.108 0.000 2.361 171 I HA -0.284 3.886 4.170 0.001 0.000 0.251 171 I C 2.090 178.103 176.117 -0.174 0.000 1.133 171 I CA 1.150 62.355 61.300 -0.157 0.000 1.413 171 I CB -0.172 37.685 38.000 -0.238 0.000 1.073 171 I HN 0.123 nan 8.210 nan 0.000 0.424 172 K N 0.564 120.866 120.400 -0.164 0.000 2.007 172 K HA -0.106 4.215 4.320 0.001 0.000 0.206 172 K C 2.144 178.618 176.600 -0.210 0.000 1.047 172 K CA 2.018 58.203 56.287 -0.172 0.000 0.937 172 K CB -0.314 32.099 32.500 -0.144 0.000 0.718 172 K HN 0.413 nan 8.250 nan 0.000 0.438 173 T N -1.536 112.869 114.554 -0.249 0.000 3.023 173 T HA -0.036 4.314 4.350 0.001 0.000 0.266 173 T C 0.524 174.725 174.700 -0.833 0.000 1.093 173 T CA 0.586 62.399 62.100 -0.478 0.000 1.129 173 T CB 0.006 68.594 68.868 -0.466 0.000 0.899 173 T HN 0.121 nan 8.240 nan 0.000 0.491 174 H N 0.836 119.854 119.070 -0.088 0.000 2.562 174 H HA 0.251 4.807 4.556 0.001 0.000 0.230 174 H C -2.288 172.954 175.328 -0.144 0.000 1.415 174 H CA -1.621 54.380 56.048 -0.079 0.000 1.454 174 H CB 1.310 31.048 29.762 -0.039 0.000 1.716 174 H HN 0.214 nan 8.280 nan 0.000 0.538 175 P HA -0.164 nan 4.420 nan 0.000 0.220 175 P C 0.711 177.754 177.300 -0.427 0.000 1.148 175 P CA 1.106 63.984 63.100 -0.369 0.000 0.803 175 P CB 0.183 31.555 31.700 -0.548 0.000 0.782 176 Y N 0.080 120.349 120.300 -0.052 0.000 2.477 176 Y HA 0.172 4.722 4.550 0.001 0.000 0.303 176 Y C 1.454 177.327 175.900 -0.045 0.000 1.202 176 Y CA -0.437 57.613 58.100 -0.083 0.000 1.282 176 Y CB -0.913 37.512 38.460 -0.059 0.000 1.071 176 Y HN -0.087 nan 8.280 nan 0.000 0.510 177 S N 0.489 116.228 115.700 0.064 0.000 2.465 177 S HA 0.087 4.557 4.470 0.001 0.000 0.280 177 S C 1.433 176.069 174.600 0.060 0.000 1.232 177 S CA -0.429 57.805 58.200 0.058 0.000 1.066 177 S CB 0.480 63.707 63.200 0.046 0.000 0.929 177 S HN 0.479 nan 8.310 nan 0.000 0.494 178 R N 3.116 123.654 120.500 0.064 0.000 2.235 178 R HA 0.143 4.483 4.340 0.001 0.000 0.213 178 R C 1.490 177.823 176.300 0.056 0.000 1.059 178 R CA 0.969 57.118 56.100 0.082 0.000 0.997 178 R CB 0.088 30.428 30.300 0.067 0.000 0.884 178 R HN 0.621 nan 8.270 nan 0.000 0.462 179 R N 0.274 120.791 120.500 0.028 0.000 2.449 179 R HA 0.143 4.484 4.340 0.001 0.000 0.262 179 R C -0.246 176.060 176.300 0.010 0.000 1.006 179 R CA -0.048 56.054 56.100 0.005 0.000 1.104 179 R CB 0.249 30.537 30.300 -0.020 0.000 1.206 179 R HN 0.072 nan 8.270 nan 0.000 0.538 180 L N 1.888 123.142 121.223 0.052 0.000 2.416 180 L HA 0.196 4.536 4.340 0.001 0.000 0.243 180 L C -0.330 176.591 176.870 0.085 0.000 1.373 180 L CA 0.041 54.937 54.840 0.093 0.000 1.227 180 L CB -0.418 41.743 42.059 0.170 0.000 1.428 180 L HN 0.073 nan 8.230 nan 0.000 0.425 181 I N 0.395 120.951 120.570 -0.023 0.000 2.493 181 I HA 0.367 4.538 4.170 0.001 0.000 0.298 181 I C -0.118 175.865 176.117 -0.223 0.000 0.998 181 I CA -0.438 60.782 61.300 -0.133 0.000 1.137 181 I CB 2.238 40.163 38.000 -0.125 0.000 1.310 181 I HN -0.128 nan 8.210 nan 0.000 0.445 182 V N 4.431 124.068 119.914 -0.461 0.000 2.495 182 V HA 0.573 4.693 4.120 0.001 0.000 0.298 182 V C -0.320 175.525 176.094 -0.415 0.000 1.031 182 V CA -0.444 61.549 62.300 -0.512 0.000 0.871 182 V CB 1.829 33.136 31.823 -0.860 0.000 0.988 182 V HN 0.733 nan 8.190 nan 0.000 0.432 183 S N 2.675 118.274 115.700 -0.169 0.000 2.526 183 S HA 0.767 5.237 4.470 0.001 0.000 0.293 183 S C 0.396 175.220 174.600 0.373 0.000 1.092 183 S CA 0.249 58.475 58.200 0.043 0.000 0.980 183 S CB 1.887 65.048 63.200 -0.066 0.000 1.048 183 S HN 0.988 nan 8.310 nan 0.000 0.483 184 A N 3.751 126.918 122.820 0.579 0.000 2.508 184 A HA 0.295 4.615 4.320 0.001 0.000 0.257 184 A C -0.066 177.871 177.584 0.588 0.000 1.226 184 A CA -0.450 52.004 52.037 0.695 0.000 0.947 184 A CB 0.143 19.573 19.000 0.717 0.000 1.079 184 A HN 0.801 nan 8.150 nan 0.000 0.531 185 W N 2.246 123.811 121.300 0.441 0.000 2.292 185 W HA 0.317 4.977 4.660 0.001 0.000 0.352 185 W C -0.916 175.837 176.519 0.390 0.000 0.962 185 W CA -0.726 56.810 57.345 0.318 0.000 1.496 185 W CB 0.365 29.965 29.460 0.234 0.000 1.381 185 W HN 0.202 nan 8.180 nan 0.000 0.363 186 N N 6.409 125.077 118.700 -0.053 0.000 2.420 186 N HA 0.157 4.898 4.740 0.001 0.000 0.249 186 N C -1.741 173.637 175.510 -0.221 0.000 1.033 186 N CA -1.751 51.267 53.050 -0.053 0.000 0.944 186 N CB 1.713 39.922 38.487 -0.463 0.000 1.113 186 N HN 0.122 nan 8.380 nan 0.000 0.502 187 P HA -0.147 nan 4.420 nan 0.000 0.218 187 P C 0.719 178.002 177.300 -0.029 0.000 1.148 187 P CA 1.246 64.371 63.100 0.042 0.000 0.822 187 P CB 0.283 32.094 31.700 0.185 0.000 0.784 188 E N -1.044 119.128 120.200 -0.045 0.000 2.371 188 E HA -0.096 4.254 4.350 0.001 0.000 0.194 188 E C 0.816 177.345 176.600 -0.119 0.000 1.012 188 E CA 0.742 57.106 56.400 -0.059 0.000 0.860 188 E CB -0.486 29.192 29.700 -0.035 0.000 0.811 188 E HN 0.158 nan 8.360 nan 0.000 0.502 189 D N 0.671 120.952 120.400 -0.198 0.000 2.324 189 D HA -0.001 4.639 4.640 0.001 0.000 0.212 189 D C 2.063 178.215 176.300 -0.247 0.000 0.984 189 D CA 0.328 54.190 54.000 -0.229 0.000 0.885 189 D CB 0.086 40.705 40.800 -0.302 0.000 0.996 189 D HN 0.055 nan 8.370 nan 0.000 0.505 190 V N 2.052 121.766 119.914 -0.334 0.000 2.439 190 V HA -0.199 3.921 4.120 0.001 0.000 0.253 190 V C -0.640 175.348 176.094 -0.177 0.000 1.074 190 V CA 1.790 63.861 62.300 -0.382 0.000 1.076 190 V CB -1.342 30.088 31.823 -0.655 0.000 0.664 190 V HN 0.166 nan 8.190 nan 0.000 0.461 191 P HA -0.046 nan 4.420 nan 0.000 0.225 191 P C 1.244 178.523 177.300 -0.035 0.000 1.156 191 P CA 1.497 64.576 63.100 -0.036 0.000 0.787 191 P CB -0.079 31.613 31.700 -0.015 0.000 0.802 192 T N -5.935 108.582 114.554 -0.062 0.000 3.182 192 T HA 0.357 4.707 4.350 0.001 0.000 0.277 192 T C 0.328 174.996 174.700 -0.054 0.000 1.013 192 T CA -0.275 61.798 62.100 -0.045 0.000 0.900 192 T CB -0.566 68.274 68.868 -0.048 0.000 1.098 192 T HN -0.115 nan 8.240 nan 0.000 0.543 193 M N 1.679 121.229 119.600 -0.083 0.000 2.180 193 M HA 0.634 5.114 4.480 0.001 0.000 0.358 193 M C 1.439 177.720 176.300 -0.032 0.000 1.233 193 M CA -0.446 54.793 55.300 -0.101 0.000 1.114 193 M CB 1.091 33.577 32.600 -0.191 0.000 1.594 193 M HN 0.261 nan 8.290 nan 0.000 0.467 194 A N 4.537 127.362 122.820 0.009 0.000 1.969 194 A HA 0.025 4.346 4.320 0.001 0.000 0.218 194 A C 0.524 178.171 177.584 0.106 0.000 1.169 194 A CA 1.152 53.270 52.037 0.135 0.000 0.635 194 A CB -0.026 19.169 19.000 0.325 0.000 0.810 194 A HN 0.642 nan 8.150 nan 0.000 0.445 195 L N 0.723 121.895 121.223 -0.085 0.000 2.534 195 L HA 0.385 4.725 4.340 0.001 0.000 0.259 195 L C -2.766 174.034 176.870 -0.117 0.000 1.108 195 L CA -1.987 52.803 54.840 -0.083 0.000 0.905 195 L CB 1.709 43.626 42.059 -0.237 0.000 1.138 195 L HN -0.053 nan 8.230 nan 0.000 0.475 196 P HA 0.194 nan 4.420 nan 0.000 0.266 196 P C -2.518 174.813 177.300 0.051 0.000 1.195 196 P CA -0.913 62.094 63.100 -0.155 0.000 0.768 196 P CB -0.330 31.267 31.700 -0.172 0.000 0.838 197 P HA -0.115 nan 4.420 nan 0.000 0.260 197 P C 0.742 178.303 177.300 0.435 0.000 1.147 197 P CA 0.485 63.731 63.100 0.244 0.000 0.758 197 P CB 0.026 31.948 31.700 0.371 0.000 0.744 198 C N 1.977 121.465 119.300 0.313 0.000 2.519 198 C HA -0.016 4.444 4.460 0.001 0.000 0.281 198 C C 1.070 176.204 174.990 0.239 0.000 1.331 198 C CA 0.456 59.593 59.018 0.198 0.000 1.725 198 C CB -1.336 26.401 27.740 -0.004 0.000 2.079 198 C HN 0.634 nan 8.230 nan 0.000 0.496 199 H N 0.519 119.881 119.070 0.487 0.000 2.882 199 H HA 0.135 4.691 4.556 0.001 0.000 0.258 199 H C 1.229 176.863 175.328 0.510 0.000 1.579 199 H CA -0.289 55.961 56.048 0.337 0.000 1.340 199 H CB 0.392 30.259 29.762 0.175 0.000 1.645 199 H HN 0.271 nan 8.280 nan 0.000 0.541 200 T N 2.031 116.907 114.554 0.535 0.000 2.759 200 T HA -0.104 4.246 4.350 0.001 0.000 0.269 200 T C 0.630 175.618 174.700 0.480 0.000 1.042 200 T CA 0.821 63.248 62.100 0.545 0.000 1.140 200 T CB 0.137 69.253 68.868 0.414 0.000 0.864 200 T HN 0.292 nan 8.240 nan 0.000 0.455 201 L N 0.064 121.534 121.223 0.412 0.000 2.789 201 L HA 0.471 4.811 4.340 0.001 0.000 0.258 201 L C -2.288 174.731 176.870 0.249 0.000 0.966 201 L CA -1.190 53.802 54.840 0.254 0.000 0.916 201 L CB 1.153 43.293 42.059 0.135 0.000 1.475 201 L HN 0.372 nan 8.230 nan 0.000 0.418 202 Y N 0.735 121.030 120.300 -0.010 0.000 2.571 202 Y HA 0.797 5.348 4.550 0.001 0.000 0.341 202 Y C -1.086 174.685 175.900 -0.215 0.000 1.076 202 Y CA -0.827 57.191 58.100 -0.137 0.000 1.029 202 Y CB 1.418 39.761 38.460 -0.195 0.000 1.308 202 Y HN 0.833 nan 8.280 nan 0.000 0.461 203 Q N 2.006 121.725 119.800 -0.135 0.000 2.372 203 Q HA 0.581 4.921 4.340 0.001 0.000 0.273 203 Q C -2.085 173.817 176.000 -0.162 0.000 1.078 203 Q CA -0.717 54.994 55.803 -0.152 0.000 0.806 203 Q CB 1.950 30.661 28.738 -0.044 0.000 1.332 203 Q HN 0.723 nan 8.270 nan 0.000 0.435 204 F N 1.833 121.849 119.950 0.111 0.000 2.411 204 F HA 0.567 5.094 4.527 0.001 0.000 0.324 204 F C -0.581 175.332 175.800 0.189 0.000 1.086 204 F CA -0.383 57.698 58.000 0.136 0.000 1.028 204 F CB 1.106 40.154 39.000 0.081 0.000 1.284 204 F HN 0.521 nan 8.300 nan 0.000 0.501 205 Y N 0.262 120.702 120.300 0.234 0.000 2.436 205 Y HA 0.613 5.164 4.550 0.001 0.000 0.327 205 Y C -2.065 173.891 175.900 0.094 0.000 1.138 205 Y CA -0.999 57.178 58.100 0.128 0.000 1.042 205 Y CB 1.326 39.841 38.460 0.092 0.000 1.302 205 Y HN 0.349 nan 8.280 nan 0.000 0.439 206 V N 5.761 125.427 119.914 -0.414 0.000 2.588 206 V HA 0.619 4.739 4.120 0.001 0.000 0.304 206 V C -1.052 174.783 176.094 -0.432 0.000 1.042 206 V CA -0.696 61.401 62.300 -0.338 0.000 0.877 206 V CB 1.827 33.447 31.823 -0.338 0.000 0.996 206 V HN 0.765 nan 8.190 nan 0.000 0.425 207 N N 2.137 120.748 118.700 -0.147 0.000 2.555 207 N HA 0.304 5.044 4.740 0.001 0.000 0.265 207 N C -0.861 174.705 175.510 0.094 0.000 1.135 207 N CA -0.283 52.807 53.050 0.068 0.000 0.925 207 N CB 1.794 40.337 38.487 0.093 0.000 1.662 207 N HN 0.667 nan 8.380 nan 0.000 0.489 208 D N 2.231 122.706 120.400 0.125 0.000 2.837 208 D HA -0.160 4.481 4.640 0.001 0.000 0.230 208 D C 0.818 177.147 176.300 0.049 0.000 1.152 208 D CA 1.805 55.856 54.000 0.085 0.000 0.736 208 D CB -1.387 39.461 40.800 0.080 0.000 1.084 208 D HN 1.107 nan 8.370 nan 0.000 0.429 209 G N -0.578 108.233 108.800 0.017 0.000 2.184 209 G HA2 -0.376 3.584 3.960 0.001 0.000 0.264 209 G HA3 -0.376 3.584 3.960 0.001 0.000 0.264 209 G C 0.221 175.120 174.900 -0.002 0.000 0.975 209 G CA 0.908 46.001 45.100 -0.011 0.000 0.642 209 G HN 0.499 nan 8.290 nan 0.000 0.536 210 K N -0.360 120.054 120.400 0.023 0.000 2.182 210 K HA 0.681 5.002 4.320 0.001 0.000 0.262 210 K C -0.612 176.023 176.600 0.059 0.000 0.957 210 K CA -0.976 55.340 56.287 0.047 0.000 0.842 210 K CB 2.297 34.844 32.500 0.078 0.000 1.099 210 K HN 0.097 nan 8.250 nan 0.000 0.438 211 L N 1.546 122.806 121.223 0.063 0.000 2.295 211 L HA 0.365 4.706 4.340 0.001 0.000 0.285 211 L C -0.870 176.101 176.870 0.168 0.000 1.035 211 L CA 0.304 55.206 54.840 0.103 0.000 0.806 211 L CB 1.635 43.733 42.059 0.065 0.000 1.214 211 L HN 0.539 nan 8.230 nan 0.000 0.426 212 S N 4.904 120.756 115.700 0.254 0.000 2.568 212 S HA 0.768 5.239 4.470 0.001 0.000 0.293 212 S C -1.245 173.506 174.600 0.252 0.000 1.089 212 S CA -0.596 57.744 58.200 0.234 0.000 0.945 212 S CB 1.882 65.208 63.200 0.209 0.000 1.077 212 S HN 0.681 nan 8.310 nan 0.000 0.485 213 L N 2.004 123.338 121.223 0.185 0.000 2.431 213 L HA 0.578 4.918 4.340 0.001 0.000 0.266 213 L C -1.141 175.749 176.870 0.033 0.000 0.978 213 L CA -0.291 54.608 54.840 0.097 0.000 0.822 213 L CB 1.911 44.031 42.059 0.102 0.000 1.310 213 L HN 0.673 nan 8.230 nan 0.000 0.409 214 Q N 4.427 124.192 119.800 -0.058 0.000 2.337 214 Q HA 0.503 4.844 4.340 0.001 0.000 0.266 214 Q C -1.962 173.978 176.000 -0.100 0.000 1.023 214 Q CA -0.695 55.021 55.803 -0.144 0.000 0.829 214 Q CB 2.310 30.973 28.738 -0.126 0.000 1.306 214 Q HN 0.707 nan 8.270 nan 0.000 0.449 215 L N 4.741 125.847 121.223 -0.195 0.000 2.341 215 L HA 0.436 4.776 4.340 0.001 0.000 0.278 215 L C -1.712 175.103 176.870 -0.091 0.000 1.005 215 L CA -0.784 53.962 54.840 -0.158 0.000 0.818 215 L CB 1.255 43.072 42.059 -0.403 0.000 1.259 215 L HN 0.806 nan 8.230 nan 0.000 0.418 216 Y N 4.681 124.940 120.300 -0.068 0.000 2.434 216 Y HA 0.273 4.824 4.550 0.001 0.000 0.341 216 Y C -0.119 175.805 175.900 0.040 0.000 0.965 216 Y CA -0.185 57.892 58.100 -0.039 0.000 1.205 216 Y CB 0.899 39.344 38.460 -0.025 0.000 1.121 216 Y HN 0.594 nan 8.280 nan 0.000 0.507 217 Q N 6.706 126.270 119.800 -0.394 0.000 2.368 217 Q HA 0.268 4.609 4.340 0.001 0.000 0.263 217 Q C 0.791 176.657 176.000 -0.223 0.000 1.009 217 Q CA -0.728 55.018 55.803 -0.094 0.000 0.818 217 Q CB 0.901 29.718 28.738 0.131 0.000 1.239 217 Q HN 0.954 nan 8.270 nan 0.000 0.464 218 R N 1.318 121.794 120.500 -0.041 0.000 2.096 218 R HA 0.066 4.407 4.340 0.001 0.000 0.235 218 R C -0.119 176.272 176.300 0.151 0.000 1.127 218 R CA 0.814 56.942 56.100 0.048 0.000 0.968 218 R CB 0.152 30.543 30.300 0.151 0.000 0.861 218 R HN 0.279 nan 8.270 nan 0.000 0.440 219 S N -0.520 115.300 115.700 0.200 0.000 2.547 219 S HA 0.717 5.188 4.470 0.001 0.000 0.281 219 S C -1.359 173.371 174.600 0.217 0.000 1.118 219 S CA -0.575 57.772 58.200 0.245 0.000 0.947 219 S CB 2.137 65.514 63.200 0.296 0.000 1.053 219 S HN 0.481 nan 8.310 nan 0.000 0.482 220 A N 1.929 124.785 122.820 0.060 0.000 2.374 220 A HA 0.641 4.961 4.320 0.001 0.000 0.305 220 A C -1.306 175.977 177.584 -0.502 0.000 1.053 220 A CA -0.629 51.390 52.037 -0.030 0.000 0.726 220 A CB 1.044 20.108 19.000 0.106 0.000 1.229 220 A HN 0.642 nan 8.150 nan 0.000 0.431 221 D N 3.374 123.666 120.400 -0.179 0.000 2.456 221 D HA 0.285 4.925 4.640 0.001 0.000 0.219 221 D C 1.051 177.357 176.300 0.010 0.000 1.126 221 D CA -0.277 53.679 54.000 -0.073 0.000 0.890 221 D CB 0.282 41.231 40.800 0.248 0.000 1.025 221 D HN 0.465 nan 8.370 nan 0.000 0.511 222 I N 2.723 123.251 120.570 -0.070 0.000 2.185 222 I HA -0.300 3.870 4.170 0.001 0.000 0.246 222 I C 1.858 178.116 176.117 0.236 0.000 1.088 222 I CA 1.079 62.392 61.300 0.022 0.000 1.347 222 I CB -0.213 37.711 38.000 -0.126 0.000 1.041 222 I HN 0.366 nan 8.210 nan 0.000 0.415 223 F N 0.902 120.892 119.950 0.067 0.000 2.094 223 F HA -0.068 4.460 4.527 0.001 0.000 0.291 223 F C 2.154 177.949 175.800 -0.008 0.000 1.109 223 F CA 1.581 59.607 58.000 0.043 0.000 1.221 223 F CB -0.258 38.656 39.000 -0.145 0.000 1.014 223 F HN -0.187 nan 8.300 nan 0.000 0.473 224 L N -0.764 120.355 121.223 -0.174 0.000 2.209 224 L HA 0.081 4.421 4.340 0.001 0.000 0.207 224 L C 2.444 179.185 176.870 -0.215 0.000 1.094 224 L CA 1.027 55.698 54.840 -0.282 0.000 0.790 224 L CB -0.990 40.985 42.059 -0.140 0.000 0.932 224 L HN 0.364 nan 8.230 nan 0.000 0.447 225 G N -0.931 107.855 108.800 -0.022 0.000 2.524 225 G HA2 -0.080 3.880 3.960 0.001 0.000 0.210 225 G HA3 -0.080 3.880 3.960 0.001 0.000 0.210 225 G C 1.504 176.517 174.900 0.190 0.000 1.187 225 G CA 0.356 45.493 45.100 0.062 0.000 0.825 225 G HN 0.031 nan 8.290 nan 0.000 0.558 226 V N 2.885 122.949 119.914 0.249 0.000 2.317 226 V HA -0.161 3.960 4.120 0.001 0.000 0.251 226 V C 0.422 176.693 176.094 0.295 0.000 1.065 226 V CA 2.549 65.077 62.300 0.381 0.000 1.049 226 V CB -1.113 30.983 31.823 0.456 0.000 0.651 226 V HN 0.343 nan 8.190 nan 0.000 0.450 227 P HA -0.154 nan 4.420 nan 0.000 0.217 227 P C 1.605 179.022 177.300 0.195 0.000 1.150 227 P CA 1.643 64.740 63.100 -0.006 0.000 0.832 227 P CB -0.131 31.490 31.700 -0.133 0.000 0.787 228 F N 0.962 120.919 119.950 0.012 0.000 2.128 228 F HA -0.057 4.471 4.527 0.001 0.000 0.295 228 F C 2.282 178.132 175.800 0.083 0.000 1.100 228 F CA 0.984 59.014 58.000 0.050 0.000 1.260 228 F CB -1.793 37.255 39.000 0.080 0.000 1.009 228 F HN -0.050 nan 8.300 nan 0.000 0.476 229 N N 0.466 119.390 118.700 0.373 0.000 2.061 229 N HA -0.217 4.523 4.740 0.001 0.000 0.193 229 N C 1.948 177.538 175.510 0.132 0.000 1.030 229 N CA 1.513 54.736 53.050 0.288 0.000 0.856 229 N CB -0.359 38.362 38.487 0.391 0.000 1.023 229 N HN 0.185 nan 8.380 nan 0.000 0.424 230 I N 1.284 121.928 120.570 0.123 0.000 2.194 230 I HA -0.299 3.872 4.170 0.001 0.000 0.246 230 I C 2.539 178.409 176.117 -0.413 0.000 1.093 230 I CA 1.068 62.301 61.300 -0.110 0.000 1.355 230 I CB -0.367 37.581 38.000 -0.088 0.000 1.046 230 I HN 0.200 nan 8.210 nan 0.000 0.413 231 A N -0.026 122.652 122.820 -0.237 0.000 1.898 231 A HA -0.173 4.148 4.320 0.001 0.000 0.216 231 A C 2.481 180.037 177.584 -0.045 0.000 1.181 231 A CA 2.016 53.958 52.037 -0.158 0.000 0.620 231 A CB -0.707 18.322 19.000 0.049 0.000 0.819 231 A HN 0.391 nan 8.150 nan 0.000 0.442 232 S N -0.939 114.701 115.700 -0.100 0.000 2.359 232 S HA -0.194 4.276 4.470 0.001 0.000 0.224 232 S C 1.808 176.128 174.600 -0.466 0.000 1.035 232 S CA 1.862 59.928 58.200 -0.223 0.000 1.018 232 S CB -0.612 62.450 63.200 -0.229 0.000 0.876 232 S HN 0.689 nan 8.310 nan 0.000 0.448 233 Y N 1.312 121.359 120.300 -0.421 0.000 2.395 233 Y HA 0.173 4.723 4.550 0.001 0.000 0.293 233 Y C 2.551 178.056 175.900 -0.659 0.000 1.123 233 Y CA 0.372 58.113 58.100 -0.598 0.000 1.227 233 Y CB -0.616 37.386 38.460 -0.763 0.000 1.012 233 Y HN 0.262 nan 8.280 nan 0.000 0.552 234 A N 0.015 122.432 122.820 -0.672 0.000 1.898 234 A HA -0.116 4.205 4.320 0.001 0.000 0.216 234 A C 2.233 179.895 177.584 0.130 0.000 1.181 234 A CA 1.061 52.865 52.037 -0.388 0.000 0.620 234 A CB -0.911 17.742 19.000 -0.578 0.000 0.819 234 A HN 0.475 nan 8.150 nan 0.000 0.442 235 L N -0.465 120.906 121.223 0.246 0.000 1.989 235 L HA -0.155 4.186 4.340 0.001 0.000 0.211 235 L C 2.524 179.460 176.870 0.110 0.000 1.071 235 L CA 1.541 56.556 54.840 0.292 0.000 0.749 235 L CB -0.283 41.880 42.059 0.173 0.000 0.890 235 L HN 0.444 nan 8.230 nan 0.000 0.431 236 L N -0.382 120.820 121.223 -0.034 0.000 2.079 236 L HA -0.246 4.094 4.340 0.001 0.000 0.210 236 L C 2.355 179.253 176.870 0.046 0.000 1.081 236 L CA 2.212 57.023 54.840 -0.049 0.000 0.752 236 L CB -0.846 41.093 42.059 -0.200 0.000 0.896 236 L HN 0.362 nan 8.230 nan 0.000 0.433 237 T N -1.673 112.915 114.554 0.056 0.000 2.821 237 T HA -0.193 4.158 4.350 0.001 0.000 0.267 237 T C 1.599 176.328 174.700 0.049 0.000 1.046 237 T CA 1.457 63.619 62.100 0.104 0.000 1.139 237 T CB -0.312 68.590 68.868 0.057 0.000 0.871 237 T HN 0.520 nan 8.240 nan 0.000 0.454 238 H N 0.278 119.391 119.070 0.070 0.000 2.395 238 H HA 0.177 4.734 4.556 0.001 0.000 0.299 238 H C 2.117 177.443 175.328 -0.003 0.000 1.070 238 H CA 0.919 57.000 56.048 0.054 0.000 1.356 238 H CB -0.132 29.664 29.762 0.056 0.000 1.401 238 H HN 0.189 nan 8.280 nan 0.000 0.524 239 L N -0.448 120.807 121.223 0.054 0.000 1.994 239 L HA -0.169 4.172 4.340 0.001 0.000 0.208 239 L C 2.294 179.103 176.870 -0.103 0.000 1.071 239 L CA 0.906 55.672 54.840 -0.124 0.000 0.745 239 L CB -0.461 41.465 42.059 -0.220 0.000 0.892 239 L HN 0.159 nan 8.230 nan 0.000 0.431 240 V N 0.281 120.144 119.914 -0.084 0.000 2.392 240 V HA -0.309 3.811 4.120 0.001 0.000 0.249 240 V C 2.760 178.788 176.094 -0.110 0.000 1.059 240 V CA 1.793 64.002 62.300 -0.153 0.000 1.051 240 V CB -1.097 30.604 31.823 -0.202 0.000 0.658 240 V HN 0.495 nan 8.190 nan 0.000 0.455 241 A N -0.550 122.258 122.820 -0.021 0.000 1.933 241 A HA -0.282 4.038 4.320 0.001 0.000 0.218 241 A C 2.098 179.700 177.584 0.030 0.000 1.175 241 A CA 2.202 54.239 52.037 0.000 0.000 0.628 241 A CB -0.780 18.241 19.000 0.035 0.000 0.814 241 A HN 0.716 nan 8.150 nan 0.000 0.444 242 H N -0.267 118.780 119.070 -0.039 0.000 2.293 242 H HA -0.141 4.416 4.556 0.001 0.000 0.300 242 H C 2.060 177.377 175.328 -0.018 0.000 1.082 242 H CA 2.173 58.213 56.048 -0.014 0.000 1.308 242 H CB -0.160 29.571 29.762 -0.051 0.000 1.375 242 H HN 0.617 nan 8.280 nan 0.000 0.495 243 E N -0.561 119.615 120.200 -0.040 0.000 2.058 243 E HA -0.170 4.180 4.350 0.001 0.000 0.194 243 E C 1.789 178.307 176.600 -0.137 0.000 0.997 243 E CA 1.597 57.929 56.400 -0.112 0.000 0.801 243 E CB -0.241 29.345 29.700 -0.189 0.000 0.746 243 E HN 0.558 nan 8.360 nan 0.000 0.450 244 C N 0.404 119.618 119.300 -0.144 0.000 2.539 244 C HA 0.237 4.698 4.460 0.001 0.000 0.271 244 C C 1.484 176.397 174.990 -0.128 0.000 1.412 244 C CA 0.416 59.345 59.018 -0.148 0.000 1.729 244 C CB -1.268 26.369 27.740 -0.171 0.000 1.739 244 C HN 0.734 nan 8.230 nan 0.000 0.570 245 G N 0.872 109.603 108.800 -0.116 0.000 2.273 245 G HA2 -0.249 3.711 3.960 0.001 0.000 0.280 245 G HA3 -0.249 3.711 3.960 0.001 0.000 0.280 245 G C -0.228 174.630 174.900 -0.070 0.000 1.047 245 G CA 0.123 45.163 45.100 -0.099 0.000 0.869 245 G HN 0.557 nan 8.290 nan 0.000 0.502 246 L N -1.229 119.960 121.223 -0.056 0.000 2.313 246 L HA 0.736 5.077 4.340 0.001 0.000 0.268 246 L C 0.511 177.381 176.870 -0.000 0.000 1.010 246 L CA -1.341 53.475 54.840 -0.040 0.000 0.814 246 L CB 1.328 43.351 42.059 -0.059 0.000 1.304 246 L HN 0.067 nan 8.230 nan 0.000 0.441 247 E N -0.083 120.124 120.200 0.011 0.000 2.345 247 E HA 0.310 4.661 4.350 0.001 0.000 0.259 247 E C -0.901 175.719 176.600 0.034 0.000 1.117 247 E CA -0.357 56.065 56.400 0.037 0.000 0.913 247 E CB 1.441 31.165 29.700 0.040 0.000 1.057 247 E HN 0.145 nan 8.360 nan 0.000 0.432 248 V N 1.744 121.680 119.914 0.037 0.000 2.465 248 V HA 0.519 4.640 4.120 0.001 0.000 0.279 248 V C 0.630 176.738 176.094 0.023 0.000 1.045 248 V CA 0.507 62.800 62.300 -0.012 0.000 0.938 248 V CB 1.141 32.880 31.823 -0.141 0.000 0.986 248 V HN 0.740 nan 8.190 nan 0.000 0.467 249 G N 4.934 113.761 108.800 0.044 0.000 3.226 249 G HA2 0.369 4.330 3.960 0.001 0.000 0.190 249 G HA3 0.369 4.330 3.960 0.001 0.000 0.190 249 G C -0.173 174.781 174.900 0.089 0.000 1.988 249 G CA -0.168 44.981 45.100 0.081 0.000 0.859 249 G HN 0.633 nan 8.290 nan 0.000 0.631 250 E N -1.171 119.096 120.200 0.112 0.000 2.299 250 E HA 0.499 4.849 4.350 0.001 0.000 0.265 250 E C -1.899 174.820 176.600 0.199 0.000 0.911 250 E CA -0.737 55.745 56.400 0.137 0.000 0.789 250 E CB 2.874 32.620 29.700 0.076 0.000 1.246 250 E HN 0.183 nan 8.360 nan 0.000 0.427 251 F N 2.288 122.302 119.950 0.108 0.000 2.427 251 F HA 0.478 5.006 4.527 0.001 0.000 0.348 251 F C -1.420 174.477 175.800 0.162 0.000 1.125 251 F CA -0.880 57.185 58.000 0.107 0.000 0.989 251 F CB 0.424 39.484 39.000 0.100 0.000 1.165 251 F HN 0.279 nan 8.300 nan 0.000 0.442 252 I N 6.244 126.488 120.570 -0.543 0.000 2.339 252 I HA 0.251 4.421 4.170 0.001 0.000 0.290 252 I C -0.564 175.060 176.117 -0.823 0.000 0.994 252 I CA -0.390 60.596 61.300 -0.524 0.000 1.191 252 I CB 1.230 39.052 38.000 -0.296 0.000 1.343 252 I HN 0.608 nan 8.210 nan 0.000 0.458 253 H N 4.869 123.454 119.070 -0.808 0.000 2.581 253 H HA 0.418 4.974 4.556 0.001 0.000 0.308 253 H C -0.782 174.180 175.328 -0.611 0.000 1.040 253 H CA -0.500 55.086 56.048 -0.770 0.000 1.231 253 H CB 0.848 30.333 29.762 -0.462 0.000 1.396 253 H HN 0.548 nan 8.280 nan 0.000 0.467 254 T N 5.616 119.952 114.554 -0.362 0.000 2.829 254 T HA 0.285 4.635 4.350 0.001 0.000 0.282 254 T C -0.818 173.558 174.700 -0.540 0.000 0.990 254 T CA -0.337 61.577 62.100 -0.310 0.000 1.028 254 T CB 0.503 69.306 68.868 -0.108 0.000 0.951 254 T HN 0.290 nan 8.240 nan 0.000 0.460 255 F N 0.334 120.144 119.950 -0.233 0.000 2.546 255 F HA 0.643 5.171 4.527 0.001 0.000 0.320 255 F C 1.092 176.665 175.800 -0.379 0.000 1.076 255 F CA -0.806 57.016 58.000 -0.297 0.000 0.928 255 F CB 1.724 40.617 39.000 -0.178 0.000 1.189 255 F HN 0.691 nan 8.300 nan 0.000 0.465 256 G N -0.269 108.441 108.800 -0.150 0.000 2.593 256 G HA2 -0.002 3.958 3.960 0.001 0.000 0.212 256 G HA3 -0.002 3.958 3.960 0.001 0.000 0.212 256 G C -0.579 174.395 174.900 0.124 0.000 1.934 256 G CA 0.024 45.047 45.100 -0.129 0.000 0.861 256 G HN 0.508 nan 8.290 nan 0.000 0.629 257 D N 1.830 122.409 120.400 0.299 0.000 2.441 257 D HA 0.490 5.131 4.640 0.001 0.000 0.221 257 D C -0.225 176.176 176.300 0.168 0.000 1.156 257 D CA -0.219 53.967 54.000 0.309 0.000 0.896 257 D CB 0.683 41.664 40.800 0.303 0.000 1.028 257 D HN 0.248 nan 8.370 nan 0.000 0.509 258 A N 5.549 128.373 122.820 0.007 0.000 2.260 258 A HA 0.422 4.742 4.320 0.001 0.000 0.312 258 A C -0.093 177.392 177.584 -0.165 0.000 1.321 258 A CA -0.561 51.323 52.037 -0.255 0.000 0.928 258 A CB 0.294 18.929 19.000 -0.609 0.000 1.158 258 A HN 0.726 nan 8.150 nan 0.000 0.542 259 H N 1.166 120.151 119.070 -0.142 0.000 2.907 259 H HA 0.731 5.288 4.556 0.001 0.000 0.361 259 H C -2.019 173.241 175.328 -0.112 0.000 1.194 259 H CA -1.296 54.662 56.048 -0.150 0.000 1.152 259 H CB 1.299 30.920 29.762 -0.235 0.000 1.867 259 H HN 0.421 nan 8.280 nan 0.000 0.561 260 L N 2.435 123.729 121.223 0.117 0.000 2.376 260 L HA 0.297 4.637 4.340 0.001 0.000 0.275 260 L C -1.170 175.830 176.870 0.217 0.000 0.987 260 L CA -0.824 54.123 54.840 0.179 0.000 0.828 260 L CB 0.552 42.687 42.059 0.128 0.000 1.249 260 L HN 0.617 nan 8.230 nan 0.000 0.409 261 Y N 2.996 123.512 120.300 0.359 0.000 2.425 261 Y HA 0.021 4.571 4.550 0.001 0.000 0.331 261 Y C 1.443 177.412 175.900 0.115 0.000 1.157 261 Y CA 0.543 58.749 58.100 0.178 0.000 1.372 261 Y CB 1.186 39.685 38.460 0.065 0.000 1.253 261 Y HN 0.440 nan 8.280 nan 0.000 0.536 262 V N 3.291 123.373 119.914 0.280 0.000 2.439 262 V HA -0.333 3.787 4.120 0.001 0.000 0.253 262 V C 1.541 177.707 176.094 0.120 0.000 1.074 262 V CA 2.501 64.966 62.300 0.275 0.000 1.076 262 V CB -0.403 31.602 31.823 0.305 0.000 0.664 262 V HN 0.976 nan 8.190 nan 0.000 0.461 263 N N -1.196 117.497 118.700 -0.013 0.000 2.413 263 N HA -0.035 4.705 4.740 0.001 0.000 0.207 263 N C 0.796 176.170 175.510 -0.226 0.000 1.206 263 N CA 0.863 53.826 53.050 -0.144 0.000 0.832 263 N CB -0.749 37.606 38.487 -0.220 0.000 1.037 263 N HN 0.785 nan 8.380 nan 0.000 0.467 264 H N -1.633 117.448 119.070 0.019 0.000 3.398 264 H HA 0.299 4.856 4.556 0.001 0.000 0.260 264 H C 0.940 176.130 175.328 -0.231 0.000 1.189 264 H CA -0.406 55.553 56.048 -0.149 0.000 1.145 264 H CB 0.655 30.354 29.762 -0.106 0.000 1.599 264 H HN -0.034 nan 8.280 nan 0.000 0.615 265 L N 0.911 122.120 121.223 -0.023 0.000 2.079 265 L HA -0.180 4.160 4.340 0.001 0.000 0.210 265 L C 1.629 178.430 176.870 -0.114 0.000 1.081 265 L CA 1.599 56.385 54.840 -0.090 0.000 0.752 265 L CB -0.097 41.905 42.059 -0.095 0.000 0.896 265 L HN 0.307 nan 8.230 nan 0.000 0.433 266 D N -1.189 119.154 120.400 -0.095 0.000 2.144 266 D HA -0.162 4.478 4.640 0.001 0.000 0.200 266 D C 2.282 178.512 176.300 -0.117 0.000 0.978 266 D CA 0.870 54.819 54.000 -0.084 0.000 0.833 266 D CB 0.016 40.785 40.800 -0.052 0.000 0.961 266 D HN 0.329 nan 8.370 nan 0.000 0.470 267 Q N 0.199 119.873 119.800 -0.209 0.000 2.016 267 Q HA -0.051 4.289 4.340 0.001 0.000 0.200 267 Q C 2.156 178.004 176.000 -0.253 0.000 0.978 267 Q CA 0.540 56.170 55.803 -0.289 0.000 0.833 267 Q CB -0.247 28.125 28.738 -0.610 0.000 0.895 267 Q HN 0.196 nan 8.270 nan 0.000 0.427 268 I N 0.733 121.090 120.570 -0.355 0.000 2.361 268 I HA -0.262 3.909 4.170 0.001 0.000 0.251 268 I C 1.871 177.961 176.117 -0.045 0.000 1.133 268 I CA 1.542 62.787 61.300 -0.092 0.000 1.413 268 I CB -0.110 37.851 38.000 -0.065 0.000 1.073 268 I HN 0.065 nan 8.210 nan 0.000 0.424 269 K N -0.043 120.306 120.400 -0.085 0.000 2.097 269 K HA -0.214 4.106 4.320 0.001 0.000 0.206 269 K C 2.217 178.793 176.600 -0.040 0.000 1.049 269 K CA 1.326 57.575 56.287 -0.064 0.000 0.933 269 K CB -0.161 32.295 32.500 -0.072 0.000 0.717 269 K HN 0.277 nan 8.250 nan 0.000 0.442 270 E N 0.826 121.005 120.200 -0.035 0.000 2.047 270 E HA -0.238 4.112 4.350 0.001 0.000 0.191 270 E C 1.901 178.492 176.600 -0.016 0.000 0.987 270 E CA 1.324 57.714 56.400 -0.017 0.000 0.799 270 E CB 0.026 29.724 29.700 -0.004 0.000 0.752 270 E HN 0.364 nan 8.360 nan 0.000 0.449 271 Q N 0.096 119.908 119.800 0.020 0.000 2.234 271 Q HA -0.100 4.240 4.340 0.001 0.000 0.206 271 Q C 2.137 178.121 176.000 -0.026 0.000 0.980 271 Q CA 0.835 56.649 55.803 0.018 0.000 0.869 271 Q CB -0.048 28.785 28.738 0.159 0.000 0.912 271 Q HN 0.273 nan 8.270 nan 0.000 0.436 272 L N 0.233 121.450 121.223 -0.009 0.000 2.610 272 L HA -0.017 4.324 4.340 0.001 0.000 0.232 272 L C 1.562 178.412 176.870 -0.034 0.000 1.149 272 L CA 0.153 54.982 54.840 -0.018 0.000 0.872 272 L CB 0.183 42.230 42.059 -0.021 0.000 0.992 272 L HN 0.117 nan 8.230 nan 0.000 0.447 273 S N -1.238 114.432 115.700 -0.050 0.000 2.503 273 S HA 0.141 4.611 4.470 0.001 0.000 0.217 273 S C 0.760 175.325 174.600 -0.058 0.000 0.999 273 S CA -0.090 58.088 58.200 -0.037 0.000 0.914 273 S CB 0.094 63.280 63.200 -0.024 0.000 0.782 273 S HN 0.351 nan 8.310 nan 0.000 0.520 274 R N 2.081 122.483 120.500 -0.164 0.000 2.390 274 R HA 0.384 4.725 4.340 0.001 0.000 0.291 274 R C -0.544 175.678 176.300 -0.129 0.000 1.070 274 R CA 0.033 55.936 56.100 -0.328 0.000 1.014 274 R CB 0.388 30.083 30.300 -1.008 0.000 1.007 274 R HN 0.017 nan 8.270 nan 0.000 0.466 275 T N 4.734 119.335 114.554 0.077 0.000 2.806 275 T HA 0.228 4.578 4.350 0.001 0.000 0.290 275 T C -2.213 172.622 174.700 0.226 0.000 0.966 275 T CA -1.536 60.649 62.100 0.141 0.000 1.060 275 T CB 1.280 70.243 68.868 0.158 0.000 0.927 275 T HN 0.295 nan 8.240 nan 0.000 0.485 276 P HA 0.288 nan 4.420 nan 0.000 0.265 276 P C -0.113 177.293 177.300 0.176 0.000 1.193 276 P CA -0.372 62.834 63.100 0.176 0.000 0.765 276 P CB 0.567 32.347 31.700 0.134 0.000 0.823 277 R N 4.068 124.676 120.500 0.180 0.000 2.596 277 R HA 0.523 4.863 4.340 0.001 0.000 0.267 277 R C -2.262 174.098 176.300 0.100 0.000 1.026 277 R CA -2.240 53.928 56.100 0.114 0.000 1.087 277 R CB -0.531 29.818 30.300 0.081 0.000 1.132 277 R HN 0.299 nan 8.270 nan 0.000 0.531 278 P HA 0.128 nan 4.420 nan 0.000 0.269 278 P C -1.240 176.114 177.300 0.090 0.000 1.209 278 P CA 0.026 63.170 63.100 0.074 0.000 0.776 278 P CB 0.869 32.600 31.700 0.053 0.000 0.876 279 A N 5.011 127.888 122.820 0.097 0.000 2.407 279 A HA 0.453 4.773 4.320 0.001 0.000 0.248 279 A C -1.882 175.762 177.584 0.100 0.000 1.082 279 A CA -1.038 51.065 52.037 0.109 0.000 0.785 279 A CB -0.896 18.164 19.000 0.100 0.000 1.020 279 A HN 0.427 nan 8.150 nan 0.000 0.489 280 P HA 0.317 nan 4.420 nan 0.000 0.275 280 P C -0.383 176.937 177.300 0.033 0.000 1.266 280 P CA 0.005 63.141 63.100 0.060 0.000 0.793 280 P CB 0.587 32.291 31.700 0.006 0.000 1.074 281 T N 0.275 114.805 114.554 -0.041 0.000 2.908 281 T HA 0.460 4.810 4.350 0.001 0.000 0.290 281 T C -0.497 174.078 174.700 -0.207 0.000 1.034 281 T CA -0.402 61.665 62.100 -0.055 0.000 1.010 281 T CB 1.118 69.967 68.868 -0.031 0.000 1.068 281 T HN 0.213 nan 8.240 nan 0.000 0.481 282 L N 2.460 123.518 121.223 -0.276 0.000 2.309 282 L HA 0.607 4.948 4.340 0.001 0.000 0.282 282 L C -0.392 176.300 176.870 -0.296 0.000 1.036 282 L CA -0.230 54.328 54.840 -0.470 0.000 0.806 282 L CB 1.485 43.059 42.059 -0.807 0.000 1.220 282 L HN 0.692 nan 8.230 nan 0.000 0.429 283 Q N 4.534 124.190 119.800 -0.240 0.000 2.303 283 Q HA 0.549 4.889 4.340 0.001 0.000 0.267 283 Q C -1.975 173.951 176.000 -0.123 0.000 1.011 283 Q CA -0.440 55.278 55.803 -0.141 0.000 0.740 283 Q CB 1.254 29.931 28.738 -0.101 0.000 1.250 283 Q HN 0.713 nan 8.270 nan 0.000 0.458 284 L N 3.187 124.344 121.223 -0.109 0.000 2.322 284 L HA 0.421 4.761 4.340 0.001 0.000 0.279 284 L C 0.448 177.254 176.870 -0.107 0.000 1.036 284 L CA -0.807 53.961 54.840 -0.120 0.000 0.807 284 L CB 1.451 43.356 42.059 -0.256 0.000 1.226 284 L HN 0.690 nan 8.230 nan 0.000 0.433 285 N N 3.803 122.418 118.700 -0.141 0.000 2.418 285 N HA -0.012 4.728 4.740 0.001 0.000 0.277 285 N C -1.847 173.633 175.510 -0.050 0.000 1.317 285 N CA -1.051 51.911 53.050 -0.148 0.000 0.922 285 N CB 1.012 39.313 38.487 -0.309 0.000 1.194 285 N HN 0.371 nan 8.380 nan 0.000 0.485 286 P HA -0.087 nan 4.420 nan 0.000 0.218 286 P C 0.396 177.625 177.300 -0.119 0.000 1.149 286 P CA 0.841 63.977 63.100 0.059 0.000 0.817 286 P CB 0.277 32.020 31.700 0.072 0.000 0.785 287 D N -0.347 120.006 120.400 -0.078 0.000 2.117 287 D HA -0.103 4.537 4.640 0.001 0.000 0.197 287 D C 0.977 177.209 176.300 -0.114 0.000 0.987 287 D CA 1.177 55.149 54.000 -0.047 0.000 0.829 287 D CB -0.360 40.428 40.800 -0.021 0.000 0.961 287 D HN 0.202 nan 8.370 nan 0.000 0.460 288 K N -0.189 120.121 120.400 -0.150 0.000 2.185 288 K HA 0.085 4.405 4.320 0.001 0.000 0.271 288 K C 0.670 177.231 176.600 -0.065 0.000 1.013 288 K CA -0.063 56.197 56.287 -0.047 0.000 0.943 288 K CB 0.882 33.294 32.500 -0.147 0.000 0.998 288 K HN 0.014 nan 8.250 nan 0.000 0.468 289 H N -0.041 119.234 119.070 0.340 0.000 2.602 289 H HA -0.003 4.553 4.556 0.001 0.000 0.222 289 H C -0.394 175.064 175.328 0.217 0.000 0.886 289 H CA -0.180 56.027 56.048 0.266 0.000 1.008 289 H CB 0.464 30.248 29.762 0.036 0.000 1.380 289 H HN 0.656 nan 8.280 nan 0.000 0.417 290 D N 3.068 123.641 120.400 0.289 0.000 2.346 290 D HA -0.011 4.630 4.640 0.001 0.000 0.267 290 D C 1.624 178.026 176.300 0.170 0.000 1.320 290 D CA -0.144 53.948 54.000 0.153 0.000 0.951 290 D CB 0.502 41.404 40.800 0.171 0.000 1.079 290 D HN 0.400 nan 8.370 nan 0.000 0.509 291 I N 0.622 121.094 120.570 -0.164 0.000 2.454 291 I HA -0.187 3.983 4.170 0.001 0.000 0.254 291 I C 1.436 177.546 176.117 -0.011 0.000 1.156 291 I CA 0.654 61.693 61.300 -0.434 0.000 1.433 291 I CB -0.391 37.222 38.000 -0.645 0.000 1.082 291 I HN 0.078 nan 8.210 nan 0.000 0.432 292 F N 1.677 121.696 119.950 0.115 0.000 2.293 292 F HA -0.077 4.450 4.527 0.001 0.000 0.300 292 F C 1.406 177.340 175.800 0.224 0.000 1.086 292 F CA 0.790 58.894 58.000 0.173 0.000 1.375 292 F CB -0.656 38.413 39.000 0.115 0.000 1.045 292 F HN 0.191 nan 8.300 nan 0.000 0.516 293 D N -0.750 119.885 120.400 0.392 0.000 2.895 293 D HA 0.066 4.706 4.640 0.001 0.000 0.258 293 D C -0.416 176.105 176.300 0.368 0.000 1.311 293 D CA 0.091 54.259 54.000 0.280 0.000 0.843 293 D CB -0.160 40.752 40.800 0.186 0.000 1.055 293 D HN -0.024 nan 8.370 nan 0.000 0.486 294 F N 0.986 121.062 119.950 0.211 0.000 2.397 294 F HA 0.343 4.870 4.527 0.001 0.000 0.331 294 F C 0.529 176.453 175.800 0.205 0.000 1.090 294 F CA -0.840 57.246 58.000 0.143 0.000 1.065 294 F CB 1.582 40.629 39.000 0.079 0.000 1.184 294 F HN -0.191 nan 8.300 nan 0.000 0.499 295 D N 1.465 121.951 120.400 0.144 0.000 2.596 295 D HA 0.312 4.952 4.640 0.001 0.000 0.234 295 D C 0.848 177.167 176.300 0.031 0.000 1.181 295 D CA -0.437 53.654 54.000 0.152 0.000 0.856 295 D CB 1.475 42.368 40.800 0.156 0.000 1.498 295 D HN 0.369 nan 8.370 nan 0.000 0.446 296 M N 1.589 121.206 119.600 0.028 0.000 2.492 296 M HA -0.324 4.157 4.480 0.001 0.000 0.253 296 M C 1.739 178.009 176.300 -0.051 0.000 1.038 296 M CA 2.491 57.773 55.300 -0.029 0.000 1.046 296 M CB -0.785 31.823 32.600 0.013 0.000 1.330 296 M HN 0.663 nan 8.290 nan 0.000 0.440 297 K N -1.489 118.879 120.400 -0.053 0.000 2.283 297 K HA -0.117 4.204 4.320 0.001 0.000 0.202 297 K C 0.715 177.232 176.600 -0.138 0.000 1.048 297 K CA 1.561 57.799 56.287 -0.081 0.000 0.948 297 K CB -0.509 31.951 32.500 -0.067 0.000 0.742 297 K HN 0.406 nan 8.250 nan 0.000 0.458 298 D N 1.095 121.356 120.400 -0.230 0.000 2.349 298 D HA 0.102 4.743 4.640 0.001 0.000 0.224 298 D C 0.167 176.353 176.300 -0.189 0.000 1.029 298 D CA 0.509 54.283 54.000 -0.378 0.000 0.879 298 D CB 0.150 40.345 40.800 -1.008 0.000 0.906 298 D HN 0.323 nan 8.370 nan 0.000 0.528 299 I N 0.930 121.449 120.570 -0.085 0.000 2.448 299 I HA 0.220 4.391 4.170 0.001 0.000 0.281 299 I C -0.247 175.854 176.117 -0.026 0.000 1.027 299 I CA -0.593 60.691 61.300 -0.027 0.000 1.111 299 I CB 1.479 39.481 38.000 0.005 0.000 1.236 299 I HN -0.478 nan 8.210 nan 0.000 0.452 300 K N 5.428 125.795 120.400 -0.054 0.000 2.259 300 K HA 0.689 5.009 4.320 0.001 0.000 0.252 300 K C -1.320 175.209 176.600 -0.118 0.000 0.936 300 K CA -0.848 55.409 56.287 -0.051 0.000 0.810 300 K CB 2.878 35.340 32.500 -0.064 0.000 1.143 300 K HN 0.295 nan 8.250 nan 0.000 0.427 301 L N 4.105 125.246 121.223 -0.135 0.000 2.325 301 L HA 0.453 4.794 4.340 0.001 0.000 0.281 301 L C -1.804 174.961 176.870 -0.174 0.000 1.004 301 L CA -0.629 54.020 54.840 -0.319 0.000 0.823 301 L CB 0.902 42.569 42.059 -0.652 0.000 1.236 301 L HN 0.431 nan 8.230 nan 0.000 0.415 302 L N 4.378 125.515 121.223 -0.144 0.000 2.330 302 L HA 0.656 4.997 4.340 0.001 0.000 0.271 302 L C 0.399 177.252 176.870 -0.029 0.000 1.013 302 L CA -0.675 54.127 54.840 -0.065 0.000 0.816 302 L CB 0.998 43.027 42.059 -0.051 0.000 1.287 302 L HN 0.631 nan 8.230 nan 0.000 0.435 303 N N -0.173 118.531 118.700 0.006 0.000 2.758 303 N HA -0.290 4.450 4.740 0.001 0.000 0.248 303 N C -0.963 174.599 175.510 0.087 0.000 1.076 303 N CA 0.583 53.650 53.050 0.029 0.000 0.696 303 N CB -1.445 37.053 38.487 0.018 0.000 0.979 303 N HN 0.722 nan 8.380 nan 0.000 0.550 304 Y N 1.645 121.905 120.300 -0.065 0.000 2.477 304 Y HA 0.399 4.949 4.550 0.001 0.000 0.349 304 Y C -0.159 175.718 175.900 -0.037 0.000 0.977 304 Y CA -1.531 56.532 58.100 -0.061 0.000 1.214 304 Y CB 0.555 38.958 38.460 -0.097 0.000 1.124 304 Y HN 0.043 nan 8.280 nan 0.000 0.521 305 D N 8.973 129.242 120.400 -0.218 0.000 2.517 305 D HA 0.311 4.952 4.640 0.001 0.000 0.301 305 D C -2.902 173.204 176.300 -0.322 0.000 1.202 305 D CA -1.956 51.882 54.000 -0.271 0.000 0.910 305 D CB 0.764 41.486 40.800 -0.130 0.000 1.021 305 D HN 0.276 nan 8.370 nan 0.000 0.499 306 P HA 0.191 nan 4.420 nan 0.000 0.278 306 P C -0.423 176.803 177.300 -0.125 0.000 1.258 306 P CA -0.453 62.467 63.100 -0.300 0.000 0.811 306 P CB 1.055 32.457 31.700 -0.496 0.000 1.063 307 Y N 0.865 121.116 120.300 -0.081 0.000 2.296 307 Y HA 0.174 4.724 4.550 0.001 0.000 0.343 307 Y C -1.140 174.744 175.900 -0.026 0.000 1.292 307 Y CA -1.373 56.708 58.100 -0.032 0.000 1.490 307 Y CB -0.540 37.926 38.460 0.011 0.000 1.359 307 Y HN 0.334 nan 8.280 nan 0.000 0.599 308 P HA 0.074 nan 4.420 nan 0.000 0.270 308 P C -0.979 176.395 177.300 0.123 0.000 1.223 308 P CA -0.205 62.959 63.100 0.108 0.000 0.785 308 P CB 0.593 32.352 31.700 0.097 0.000 0.923 309 A N 2.349 125.229 122.820 0.100 0.000 2.386 309 A HA 0.393 4.714 4.320 0.001 0.000 0.246 309 A C 0.337 177.996 177.584 0.125 0.000 1.089 309 A CA -0.258 51.845 52.037 0.109 0.000 0.790 309 A CB -0.338 18.722 19.000 0.100 0.000 1.042 309 A HN 0.511 nan 8.150 nan 0.000 0.497 310 I N 1.346 122.007 120.570 0.152 0.000 2.439 310 I HA 0.221 4.391 4.170 0.001 0.000 0.283 310 I C 0.343 176.603 176.117 0.237 0.000 1.023 310 I CA -0.480 60.947 61.300 0.211 0.000 1.100 310 I CB 1.450 39.652 38.000 0.337 0.000 1.238 310 I HN 0.695 nan 8.210 nan 0.000 0.445 311 K N 4.798 125.302 120.400 0.174 0.000 2.380 311 K HA 0.605 4.926 4.320 0.001 0.000 0.267 311 K C -0.575 176.157 176.600 0.220 0.000 0.990 311 K CA 0.066 56.450 56.287 0.162 0.000 0.946 311 K CB 0.966 33.531 32.500 0.109 0.000 0.937 311 K HN 0.782 nan 8.250 nan 0.000 0.491 312 A N 4.169 127.127 122.820 0.231 0.000 2.577 312 A HA 0.478 4.798 4.320 0.001 0.000 0.297 312 A C -2.785 174.952 177.584 0.254 0.000 1.060 312 A CA -1.273 50.941 52.037 0.296 0.000 0.697 312 A CB 1.217 20.528 19.000 0.519 0.000 1.281 312 A HN 0.553 nan 8.150 nan 0.000 0.402 313 P HA 0.504 nan 4.420 nan 0.000 0.274 313 P C -0.435 176.961 177.300 0.159 0.000 1.246 313 P CA -0.379 62.790 63.100 0.114 0.000 0.795 313 P CB 0.635 32.346 31.700 0.017 0.000 1.006 314 V N 0.218 120.153 119.914 0.035 0.000 2.834 314 V HA 0.608 4.728 4.120 0.001 0.000 0.313 314 V C 0.290 176.275 176.094 -0.182 0.000 1.060 314 V CA -0.739 61.550 62.300 -0.018 0.000 0.989 314 V CB 1.377 33.176 31.823 -0.041 0.000 1.041 314 V HN 0.729 nan 8.190 nan 0.000 0.459 315 A N 3.272 125.895 122.820 -0.328 0.000 2.290 315 A HA 0.844 5.164 4.320 0.001 0.000 0.310 315 A C -0.469 176.874 177.584 -0.401 0.000 1.202 315 A CA -0.277 51.447 52.037 -0.521 0.000 0.837 315 A CB 0.908 19.150 19.000 -1.263 0.000 1.139 315 A HN 1.333 nan 8.150 nan 0.000 0.509 316 V N 0.000 119.700 119.914 -0.356 0.000 2.409 316 V HA 0.000 4.120 4.120 0.001 0.000 0.244 316 V CA 0.000 62.041 62.300 -0.431 0.000 1.235 316 V CB 0.000 31.317 31.823 -0.844 0.000 1.184 316 V HN 0.000 nan 8.190 nan 0.000 0.556