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 2b1x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSNELRQTL QKGLHDVNSD WTVPAAIIND PEVHDVERER IFGHAWVFLA DATA SEQUENCE HESEIPERGD YVVRYISEDQ FIVCRDEGGE IRGHLNACRH RGMQVCRAEM DATA SEQUENCE GNTSHFRCPY HGWTYSNTGS LVGVPAGKDA YGNQLKKSDW NLRPMPNLAS DATA SEQUENCE YKGLIFGSLD PHADSLEDYL GDLKFYLDIV LDRSDAGLQV VGAPQRWVID DATA SEQUENCE ANWKLGADNF VGDAYHTMMT HRSMVELGLA PPDPQFALYG EHIHTGHGHG DATA SEQUENCE LGIIGPPPGM PLPEFMGLPE NIVEELERRL TPEQVEIFRP TAFIHGTVFP DATA SEQUENCE NLSIGNFLMG KDHLSAPTAF LTLRLWHPLG PDKMEVMSFF LVEKDAPDWF DATA SEQUENCE KDESYKSYLR TFGISGGFEQ DDAENWRSIT RVMGGQFAKT GELNYQMGRG DATA SEQUENCE VLEPDPNWTG PGEAYPLDYA EANQRNFLEY WMQLMLAESP L 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 L N 2.881 124.101 121.223 -0.005 0.000 2.397 2 L HA 0.451 4.790 4.340 -0.001 0.000 0.271 2 L C 0.846 177.721 176.870 0.008 0.000 1.148 2 L CA -0.539 54.300 54.840 -0.000 0.000 0.825 2 L CB 1.330 43.382 42.059 -0.013 0.000 1.117 2 L HN 0.997 nan 8.230 nan 0.000 0.456 3 S N 1.687 117.398 115.700 0.018 0.000 2.566 3 S HA 0.012 4.482 4.470 -0.001 0.000 0.280 3 S C 0.964 175.574 174.600 0.017 0.000 1.343 3 S CA -0.590 57.623 58.200 0.021 0.000 1.036 3 S CB 0.617 63.835 63.200 0.029 0.000 0.866 3 S HN 0.623 nan 8.310 nan 0.000 0.526 4 N N 1.998 120.707 118.700 0.016 0.000 2.120 4 N HA -0.116 4.623 4.740 -0.001 0.000 0.188 4 N C 1.510 177.031 175.510 0.019 0.000 1.024 4 N CA 1.658 54.716 53.050 0.014 0.000 0.852 4 N CB -0.676 37.819 38.487 0.012 0.000 1.003 4 N HN 0.738 nan 8.380 nan 0.000 0.424 5 E N 0.918 121.132 120.200 0.024 0.000 2.058 5 E HA -0.136 4.213 4.350 -0.001 0.000 0.194 5 E C 1.912 178.534 176.600 0.036 0.000 0.997 5 E CA 0.545 56.963 56.400 0.031 0.000 0.801 5 E CB -0.449 29.272 29.700 0.035 0.000 0.746 5 E HN 0.177 nan 8.360 nan 0.000 0.450 6 L N 0.829 122.075 121.223 0.038 0.000 2.056 6 L HA -0.075 4.264 4.340 -0.001 0.000 0.207 6 L C 2.261 179.151 176.870 0.033 0.000 1.078 6 L CA 1.784 56.652 54.840 0.047 0.000 0.749 6 L CB -0.443 41.645 42.059 0.049 0.000 0.901 6 L HN -0.013 nan 8.230 nan 0.000 0.433 7 R N -0.786 119.724 120.500 0.017 0.000 2.080 7 R HA -0.225 4.115 4.340 -0.001 0.000 0.236 7 R C 2.309 178.617 176.300 0.013 0.000 1.137 7 R CA 2.200 58.302 56.100 0.004 0.000 0.943 7 R CB -0.295 30.004 30.300 -0.003 0.000 0.846 7 R HN 0.542 nan 8.270 nan 0.000 0.431 8 Q N -0.864 118.947 119.800 0.018 0.000 2.124 8 Q HA -0.120 4.220 4.340 -0.001 0.000 0.202 8 Q C 2.037 178.057 176.000 0.034 0.000 0.977 8 Q CA 2.106 57.922 55.803 0.021 0.000 0.850 8 Q CB 0.051 28.800 28.738 0.019 0.000 0.901 8 Q HN 0.392 nan 8.270 nan 0.000 0.429 9 T N 1.169 115.750 114.554 0.044 0.000 2.746 9 T HA -0.111 4.239 4.350 -0.001 0.000 0.267 9 T C 1.798 176.545 174.700 0.078 0.000 1.039 9 T CA 0.951 63.088 62.100 0.062 0.000 1.142 9 T CB -0.158 68.753 68.868 0.071 0.000 0.866 9 T HN 0.174 nan 8.240 nan 0.000 0.444 10 L N 0.548 121.813 121.223 0.071 0.000 2.056 10 L HA -0.106 4.234 4.340 -0.001 0.000 0.207 10 L C 2.877 179.781 176.870 0.056 0.000 1.078 10 L CA 1.303 56.188 54.840 0.074 0.000 0.749 10 L CB -0.575 41.498 42.059 0.023 0.000 0.901 10 L HN 0.275 nan 8.230 nan 0.000 0.433 11 Q N -0.023 119.799 119.800 0.037 0.000 2.050 11 Q HA -0.254 4.085 4.340 -0.001 0.000 0.202 11 Q C 2.285 178.323 176.000 0.065 0.000 0.980 11 Q CA 1.573 57.397 55.803 0.035 0.000 0.840 11 Q CB -0.132 28.616 28.738 0.016 0.000 0.898 11 Q HN 0.328 nan 8.270 nan 0.000 0.424 12 K N 0.134 120.574 120.400 0.066 0.000 2.063 12 K HA -0.156 4.163 4.320 -0.001 0.000 0.208 12 K C 2.069 178.746 176.600 0.129 0.000 1.048 12 K CA 1.401 57.744 56.287 0.094 0.000 0.928 12 K CB -0.357 32.185 32.500 0.071 0.000 0.713 12 K HN 0.300 nan 8.250 nan 0.000 0.442 13 G N 1.468 110.332 108.800 0.106 0.000 2.440 13 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.218 13 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.218 13 G C 1.370 176.324 174.900 0.091 0.000 1.154 13 G CA 0.490 45.653 45.100 0.105 0.000 0.767 13 G HN 0.229 nan 8.290 nan 0.000 0.552 14 L N 0.244 121.520 121.223 0.087 0.000 2.141 14 L HA 0.050 4.389 4.340 -0.001 0.000 0.209 14 L C 2.369 179.287 176.870 0.079 0.000 1.094 14 L CA 1.967 56.844 54.840 0.062 0.000 0.763 14 L CB -0.849 41.236 42.059 0.044 0.000 0.908 14 L HN 0.517 nan 8.230 nan 0.000 0.437 15 H N -1.221 117.865 119.070 0.028 0.000 2.372 15 H HA -0.077 4.478 4.556 -0.002 0.000 0.301 15 H C 1.695 177.056 175.328 0.055 0.000 1.065 15 H CA 1.757 57.826 56.048 0.035 0.000 1.364 15 H CB 0.173 29.955 29.762 0.033 0.000 1.406 15 H HN 0.253 nan 8.280 nan 0.000 0.521 16 D N -0.018 120.381 120.400 -0.002 0.000 2.178 16 D HA -0.138 4.501 4.640 -0.001 0.000 0.202 16 D C 2.312 178.609 176.300 -0.005 0.000 0.974 16 D CA 0.925 54.912 54.000 -0.020 0.000 0.841 16 D CB -0.448 40.407 40.800 0.090 0.000 0.953 16 D HN 0.313 nan 8.370 nan 0.000 0.478 17 V N 1.271 121.174 119.914 -0.018 0.000 2.469 17 V HA -0.179 3.940 4.120 -0.001 0.000 0.251 17 V C 1.031 177.048 176.094 -0.128 0.000 1.064 17 V CA 1.620 63.886 62.300 -0.057 0.000 1.066 17 V CB -0.134 31.635 31.823 -0.091 0.000 0.667 17 V HN 0.161 nan 8.190 nan 0.000 0.461 18 N N -0.908 117.736 118.700 -0.094 0.000 2.184 18 N HA 0.101 4.840 4.740 -0.001 0.000 0.206 18 N C 1.392 177.001 175.510 0.165 0.000 1.151 18 N CA 0.889 53.905 53.050 -0.057 0.000 0.878 18 N CB 0.958 39.402 38.487 -0.072 0.000 1.014 18 N HN 0.698 nan 8.380 nan 0.000 0.512 19 S N 0.122 115.868 115.700 0.076 0.000 2.998 19 S HA 0.122 4.591 4.470 -0.001 0.000 0.208 19 S C 1.160 175.834 174.600 0.124 0.000 0.876 19 S CA 0.208 58.433 58.200 0.043 0.000 0.836 19 S CB -0.067 62.986 63.200 -0.245 0.000 0.817 19 S HN -0.171 nan 8.310 nan 0.000 0.631 20 D N 0.130 120.578 120.400 0.080 0.000 2.310 20 D HA 0.009 4.648 4.640 -0.001 0.000 0.212 20 D C -0.454 175.982 176.300 0.226 0.000 0.965 20 D CA 0.563 54.616 54.000 0.088 0.000 0.879 20 D CB -0.420 40.426 40.800 0.076 0.000 0.921 20 D HN 0.517 nan 8.370 nan 0.000 0.510 21 W N 0.857 122.139 121.300 -0.030 0.000 5.563 21 W HA -0.216 4.444 4.660 -0.000 0.000 0.396 21 W C 0.403 176.967 176.519 0.076 0.000 1.519 21 W CA 0.381 57.732 57.345 0.010 0.000 0.953 21 W CB -2.879 26.582 29.460 0.002 0.000 2.691 21 W HN -0.024 nan 8.180 nan 0.000 1.444 22 T N -3.369 111.332 114.554 0.244 0.000 2.907 22 T HA 0.906 5.255 4.350 -0.001 0.000 0.290 22 T C -0.516 174.301 174.700 0.195 0.000 1.066 22 T CA -0.925 61.306 62.100 0.219 0.000 1.012 22 T CB 3.114 72.059 68.868 0.129 0.000 1.184 22 T HN 0.016 nan 8.240 nan 0.000 0.522 23 V N 1.772 121.816 119.914 0.217 0.000 2.760 23 V HA 0.507 4.626 4.120 -0.001 0.000 0.309 23 V C -2.674 173.484 176.094 0.107 0.000 1.077 23 V CA -2.282 60.108 62.300 0.151 0.000 0.910 23 V CB 2.203 34.118 31.823 0.154 0.000 1.008 23 V HN 0.823 nan 8.190 nan 0.000 0.424 24 P HA 0.102 nan 4.420 nan 0.000 0.264 24 P C 0.479 177.795 177.300 0.027 0.000 1.193 24 P CA 0.186 63.316 63.100 0.050 0.000 0.763 24 P CB 0.783 32.523 31.700 0.066 0.000 0.810 25 A N 4.362 127.182 122.820 -0.001 0.000 2.121 25 A HA -0.070 4.249 4.320 -0.001 0.000 0.218 25 A C 1.999 179.573 177.584 -0.017 0.000 1.154 25 A CA 1.590 53.613 52.037 -0.023 0.000 0.679 25 A CB -1.204 17.767 19.000 -0.048 0.000 0.795 25 A HN 0.540 nan 8.150 nan 0.000 0.458 26 A N 0.490 123.314 122.820 0.008 0.000 2.172 26 A HA 0.015 4.334 4.320 -0.001 0.000 0.216 26 A C 1.889 179.502 177.584 0.049 0.000 1.154 26 A CA 1.129 53.184 52.037 0.031 0.000 0.701 26 A CB -0.850 18.180 19.000 0.051 0.000 0.789 26 A HN 0.994 nan 8.150 nan 0.000 0.465 27 I N -4.039 116.540 120.570 0.016 0.000 3.251 27 I HA 0.028 4.198 4.170 -0.001 0.000 0.277 27 I C 1.740 177.793 176.117 -0.105 0.000 1.268 27 I CA 0.696 61.986 61.300 -0.017 0.000 1.449 27 I CB -0.162 37.711 38.000 -0.212 0.000 1.083 27 I HN 0.180 nan 8.210 nan 0.000 0.464 28 I N 1.245 121.758 120.570 -0.095 0.000 2.235 28 I HA -0.067 4.102 4.170 -0.001 0.000 0.241 28 I C 0.744 176.833 176.117 -0.047 0.000 1.085 28 I CA 1.019 62.245 61.300 -0.123 0.000 1.378 28 I CB -0.092 37.842 38.000 -0.110 0.000 1.076 28 I HN 0.308 nan 8.210 nan 0.000 0.415 29 N N 1.000 119.701 118.700 0.002 0.000 2.690 29 N HA 0.221 4.961 4.740 -0.001 0.000 0.255 29 N C -1.805 173.739 175.510 0.057 0.000 1.195 29 N CA -0.247 52.821 53.050 0.030 0.000 0.790 29 N CB 0.700 39.196 38.487 0.014 0.000 1.216 29 N HN 0.093 nan 8.380 nan 0.000 0.528 30 D N 2.328 122.787 120.400 0.098 0.000 2.970 30 D HA 0.428 5.067 4.640 -0.001 0.000 0.230 30 D C -1.969 174.418 176.300 0.145 0.000 1.276 30 D CA -1.625 52.440 54.000 0.108 0.000 0.910 30 D CB 2.249 43.118 40.800 0.115 0.000 1.590 30 D HN 0.112 nan 8.370 nan 0.000 0.551 31 P HA -0.130 nan 4.420 nan 0.000 0.216 31 P C 0.929 178.328 177.300 0.165 0.000 1.150 31 P CA 0.808 63.987 63.100 0.131 0.000 0.837 31 P CB 0.300 32.052 31.700 0.087 0.000 0.786 32 E N -0.359 119.922 120.200 0.135 0.000 2.107 32 E HA -0.102 4.247 4.350 -0.001 0.000 0.191 32 E C 1.867 178.558 176.600 0.152 0.000 0.982 32 E CA 0.792 57.265 56.400 0.123 0.000 0.809 32 E CB -0.215 29.540 29.700 0.092 0.000 0.756 32 E HN -0.067 nan 8.360 nan 0.000 0.459 33 V N 0.544 120.571 119.914 0.189 0.000 2.255 33 V HA -0.276 3.844 4.120 -0.001 0.000 0.247 33 V C 2.287 178.556 176.094 0.292 0.000 1.051 33 V CA 2.381 64.831 62.300 0.250 0.000 1.018 33 V CB -0.739 31.267 31.823 0.305 0.000 0.641 33 V HN 0.413 nan 8.190 nan 0.000 0.445 34 H N 0.259 119.463 119.070 0.223 0.000 2.352 34 H HA -0.180 4.375 4.556 -0.001 0.000 0.299 34 H C 2.114 177.565 175.328 0.205 0.000 1.097 34 H CA 2.199 58.396 56.048 0.248 0.000 1.311 34 H CB -0.119 29.759 29.762 0.193 0.000 1.377 34 H HN 0.419 nan 8.280 nan 0.000 0.504 35 D N -0.690 119.830 120.400 0.200 0.000 2.117 35 D HA -0.121 4.518 4.640 -0.001 0.000 0.198 35 D C 2.436 178.778 176.300 0.069 0.000 0.982 35 D CA 1.178 55.250 54.000 0.120 0.000 0.828 35 D CB -0.320 40.551 40.800 0.120 0.000 0.967 35 D HN 0.258 nan 8.370 nan 0.000 0.464 36 V N 1.153 121.108 119.914 0.068 0.000 2.307 36 V HA -0.202 3.917 4.120 -0.001 0.000 0.245 36 V C 2.465 178.560 176.094 0.002 0.000 1.045 36 V CA 1.660 63.974 62.300 0.023 0.000 1.024 36 V CB -0.433 31.391 31.823 0.002 0.000 0.651 36 V HN 0.227 nan 8.190 nan 0.000 0.449 37 E N 0.437 120.660 120.200 0.037 0.000 2.118 37 E HA -0.300 4.049 4.350 -0.001 0.000 0.195 37 E C 2.434 179.104 176.600 0.117 0.000 0.992 37 E CA 1.542 57.982 56.400 0.067 0.000 0.804 37 E CB -0.140 29.741 29.700 0.302 0.000 0.741 37 E HN 0.500 nan 8.360 nan 0.000 0.458 38 R N 0.683 121.236 120.500 0.089 0.000 2.083 38 R HA -0.218 4.122 4.340 -0.001 0.000 0.237 38 R C 2.320 178.699 176.300 0.131 0.000 1.137 38 R CA 2.043 58.219 56.100 0.127 0.000 0.951 38 R CB -0.215 30.092 30.300 0.012 0.000 0.851 38 R HN 0.257 nan 8.270 nan 0.000 0.434 39 E N -0.115 120.133 120.200 0.079 0.000 2.051 39 E HA -0.130 4.219 4.350 -0.001 0.000 0.189 39 E C 2.064 178.748 176.600 0.140 0.000 0.979 39 E CA 0.590 57.041 56.400 0.085 0.000 0.803 39 E CB 0.131 29.872 29.700 0.067 0.000 0.761 39 E HN 0.321 nan 8.360 nan 0.000 0.451 40 R N -0.318 120.213 120.500 0.051 0.000 2.119 40 R HA -0.006 4.333 4.340 -0.001 0.000 0.222 40 R C 2.072 178.331 176.300 -0.068 0.000 1.088 40 R CA 0.621 56.704 56.100 -0.028 0.000 0.984 40 R CB 0.060 30.253 30.300 -0.179 0.000 0.884 40 R HN 0.223 nan 8.270 nan 0.000 0.447 41 I N -0.961 119.541 120.570 -0.113 0.000 2.726 41 I HA -0.064 4.105 4.170 -0.001 0.000 0.243 41 I C 1.532 177.508 176.117 -0.235 0.000 1.082 41 I CA 1.097 62.263 61.300 -0.224 0.000 1.447 41 I CB -0.116 37.643 38.000 -0.402 0.000 1.250 41 I HN -0.088 nan 8.210 nan 0.000 0.453 42 F N 0.248 120.205 119.950 0.011 0.000 2.558 42 F HA 0.066 4.593 4.527 -0.001 0.000 0.298 42 F C 2.293 178.061 175.800 -0.053 0.000 1.119 42 F CA 0.820 58.797 58.000 -0.038 0.000 1.451 42 F CB -0.575 38.370 39.000 -0.092 0.000 1.091 42 F HN 0.080 nan 8.300 nan 0.000 0.563 43 G N -1.998 106.845 108.800 0.071 0.000 2.920 43 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.208 43 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.208 43 G C 0.787 175.454 174.900 -0.388 0.000 1.159 43 G CA 0.417 45.446 45.100 -0.118 0.000 0.784 43 G HN 0.393 nan 8.290 nan 0.000 0.535 44 H N -0.737 118.276 119.070 -0.096 0.000 2.573 44 H HA 0.484 5.039 4.556 -0.001 0.000 0.236 44 H C 1.673 176.889 175.328 -0.188 0.000 0.907 44 H CA 0.156 56.125 56.048 -0.132 0.000 1.058 44 H CB 0.410 30.121 29.762 -0.086 0.000 1.417 44 H HN 0.303 nan 8.280 nan 0.000 0.425 45 A N 0.410 123.236 122.820 0.009 0.000 2.346 45 A HA 0.214 4.534 4.320 -0.001 0.000 0.252 45 A C -0.877 176.579 177.584 -0.214 0.000 1.089 45 A CA -0.286 51.761 52.037 0.018 0.000 0.797 45 A CB 0.019 19.182 19.000 0.273 0.000 1.047 45 A HN 0.386 nan 8.150 nan 0.000 0.494 46 W N 0.514 121.556 121.300 -0.430 0.000 2.322 46 W HA 0.484 5.143 4.660 -0.001 0.000 0.307 46 W C -0.486 176.149 176.519 0.195 0.000 1.220 46 W CA 0.011 57.198 57.345 -0.265 0.000 1.210 46 W CB 1.239 30.305 29.460 -0.658 0.000 1.223 46 W HN 0.368 nan 8.180 nan 0.000 0.511 47 V N 5.540 125.750 119.914 0.493 0.000 2.495 47 V HA 0.281 4.400 4.120 -0.001 0.000 0.298 47 V C -0.396 175.894 176.094 0.327 0.000 1.031 47 V CA -1.356 61.210 62.300 0.443 0.000 0.871 47 V CB 1.203 33.188 31.823 0.271 0.000 0.988 47 V HN 0.282 nan 8.190 nan 0.000 0.432 48 F N 4.412 124.345 119.950 -0.028 0.000 2.484 48 F HA 0.366 4.892 4.527 -0.001 0.000 0.360 48 F C 0.667 176.312 175.800 -0.257 0.000 1.101 48 F CA 0.213 57.873 58.000 -0.567 0.000 1.251 48 F CB 0.584 39.211 39.000 -0.621 0.000 1.132 48 F HN 0.422 nan 8.300 nan 0.000 0.570 49 L N 4.307 124.819 121.223 -1.185 0.000 2.515 49 L HA 0.547 4.886 4.340 -0.001 0.000 0.202 49 L C 0.398 176.681 176.870 -0.979 0.000 1.056 49 L CA 0.317 54.691 54.840 -0.777 0.000 0.847 49 L CB -0.268 41.509 42.059 -0.469 0.000 1.131 49 L HN 0.712 nan 8.230 nan 0.000 0.484 50 A N -1.851 120.164 122.820 -1.340 0.000 2.601 50 A HA 0.463 4.782 4.320 -0.001 0.000 0.291 50 A C -1.760 175.527 177.584 -0.495 0.000 1.075 50 A CA -0.504 51.106 52.037 -0.712 0.000 0.671 50 A CB 0.939 19.768 19.000 -0.286 0.000 1.277 50 A HN 0.133 nan 8.150 nan 0.000 0.417 51 H N 0.461 119.421 119.070 -0.184 0.000 2.467 51 H HA 0.306 4.861 4.556 -0.001 0.000 0.331 51 H C 0.647 175.935 175.328 -0.066 0.000 1.120 51 H CA 0.157 56.171 56.048 -0.057 0.000 1.270 51 H CB 1.531 31.268 29.762 -0.041 0.000 1.466 51 H HN 0.862 nan 8.280 nan 0.000 0.504 52 E N 1.655 121.669 120.200 -0.310 0.000 2.160 52 E HA -0.177 4.173 4.350 -0.001 0.000 0.195 52 E C 1.781 178.395 176.600 0.023 0.000 0.991 52 E CA 1.530 57.842 56.400 -0.147 0.000 0.810 52 E CB 0.228 29.798 29.700 -0.217 0.000 0.742 52 E HN 0.633 nan 8.360 nan 0.000 0.466 53 S N 0.477 116.321 115.700 0.241 0.000 2.547 53 S HA -0.106 4.363 4.470 -0.001 0.000 0.235 53 S C 1.476 176.143 174.600 0.113 0.000 0.980 53 S CA 0.625 58.938 58.200 0.188 0.000 0.941 53 S CB -0.097 63.222 63.200 0.198 0.000 0.763 53 S HN 0.252 nan 8.310 nan 0.000 0.532 54 E N 1.143 121.416 120.200 0.121 0.000 2.285 54 E HA 0.096 4.446 4.350 -0.001 0.000 0.194 54 E C 0.844 177.467 176.600 0.039 0.000 0.997 54 E CA 0.871 57.320 56.400 0.081 0.000 0.845 54 E CB -0.141 29.624 29.700 0.108 0.000 0.782 54 E HN 0.878 nan 8.360 nan 0.000 0.491 55 I N -2.395 118.193 120.570 0.031 0.000 2.954 55 I HA 0.275 4.445 4.170 -0.001 0.000 0.312 55 I C -2.317 173.810 176.117 0.016 0.000 1.391 55 I CA -1.863 59.449 61.300 0.020 0.000 0.906 55 I CB 1.065 39.082 38.000 0.028 0.000 2.079 55 I HN -0.228 nan 8.210 nan 0.000 0.618 56 P HA 0.037 nan 4.420 nan 0.000 0.224 56 P C 0.242 177.546 177.300 0.007 0.000 1.157 56 P CA 1.250 64.356 63.100 0.010 0.000 0.799 56 P CB 0.383 32.089 31.700 0.011 0.000 0.809 57 E N 0.392 120.598 120.200 0.011 0.000 2.222 57 E HA 0.278 4.628 4.350 -0.001 0.000 0.272 57 E C 0.223 176.835 176.600 0.021 0.000 0.982 57 E CA -0.903 55.504 56.400 0.012 0.000 0.842 57 E CB 1.265 30.971 29.700 0.010 0.000 1.144 57 E HN 0.073 nan 8.360 nan 0.000 0.397 58 R N 0.124 120.635 120.500 0.019 0.000 2.484 58 R HA 0.219 4.559 4.340 -0.001 0.000 0.293 58 R C 1.028 177.348 176.300 0.034 0.000 1.023 58 R CA 1.106 57.220 56.100 0.024 0.000 1.037 58 R CB 0.003 30.311 30.300 0.015 0.000 0.951 58 R HN 0.894 nan 8.270 nan 0.000 0.418 59 G N 2.358 111.190 108.800 0.054 0.000 2.258 59 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.233 59 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.233 59 G C -0.148 174.848 174.900 0.160 0.000 1.006 59 G CA -0.131 45.014 45.100 0.076 0.000 0.620 59 G HN 0.600 nan 8.290 nan 0.000 0.511 60 D N 0.759 121.225 120.400 0.110 0.000 2.455 60 D HA 0.527 5.166 4.640 -0.001 0.000 0.241 60 D C 0.330 176.750 176.300 0.200 0.000 1.138 60 D CA 1.018 55.065 54.000 0.079 0.000 0.877 60 D CB 0.374 41.190 40.800 0.026 0.000 1.187 60 D HN 0.723 nan 8.370 nan 0.000 0.451 61 Y N -1.113 119.247 120.300 0.100 0.000 2.597 61 Y HA 0.601 5.150 4.550 -0.001 0.000 0.340 61 Y C -1.218 174.731 175.900 0.082 0.000 1.097 61 Y CA -1.326 56.843 58.100 0.116 0.000 1.037 61 Y CB 0.798 39.398 38.460 0.235 0.000 1.305 61 Y HN 0.181 nan 8.280 nan 0.000 0.463 62 V N -0.364 119.677 119.914 0.212 0.000 2.962 62 V HA 0.866 4.985 4.120 -0.001 0.000 0.313 62 V C -1.292 174.909 176.094 0.177 0.000 1.099 62 V CA -1.217 61.163 62.300 0.134 0.000 0.971 62 V CB 1.437 33.299 31.823 0.065 0.000 1.028 62 V HN 0.804 nan 8.190 nan 0.000 0.430 63 V N 4.250 124.236 119.914 0.121 0.000 2.370 63 V HA 0.719 4.838 4.120 -0.001 0.000 0.279 63 V C 0.123 176.145 176.094 -0.120 0.000 1.029 63 V CA -0.377 61.912 62.300 -0.018 0.000 0.870 63 V CB 0.955 32.759 31.823 -0.031 0.000 0.984 63 V HN 0.979 nan 8.190 nan 0.000 0.451 64 R N 3.042 123.402 120.500 -0.232 0.000 2.922 64 R HA 0.655 4.994 4.340 -0.001 0.000 0.256 64 R C -1.707 174.355 176.300 -0.397 0.000 1.138 64 R CA -0.849 55.133 56.100 -0.196 0.000 0.995 64 R CB 2.073 32.334 30.300 -0.065 0.000 1.226 64 R HN 0.557 nan 8.270 nan 0.000 0.481 65 Y N -0.377 119.907 120.300 -0.026 0.000 2.545 65 Y HA 0.559 5.108 4.550 -0.001 0.000 0.348 65 Y C 0.091 176.057 175.900 0.109 0.000 1.002 65 Y CA -0.783 57.343 58.100 0.043 0.000 1.039 65 Y CB 1.978 40.333 38.460 -0.175 0.000 1.271 65 Y HN 0.269 nan 8.280 nan 0.000 0.467 66 I N 2.190 122.987 120.570 0.379 0.000 2.420 66 I HA 0.300 4.469 4.170 -0.001 0.000 0.282 66 I C 0.124 176.382 176.117 0.236 0.000 1.019 66 I CA -0.234 61.221 61.300 0.258 0.000 1.130 66 I CB 1.015 39.118 38.000 0.173 0.000 1.262 66 I HN 0.849 nan 8.210 nan 0.000 0.454 67 S N 4.399 120.159 115.700 0.100 0.000 4.050 67 S HA -0.316 4.153 4.470 -0.001 0.000 0.602 67 S C 1.257 175.978 174.600 0.201 0.000 2.030 67 S CA 1.525 59.690 58.200 -0.059 0.000 4.208 67 S CB -0.504 62.586 63.200 -0.182 0.000 0.290 67 S HN 0.820 nan 8.310 nan 0.000 0.615 68 E N 2.320 122.592 120.200 0.121 0.000 2.427 68 E HA 0.138 4.487 4.350 -0.001 0.000 0.196 68 E C 0.010 176.729 176.600 0.197 0.000 1.028 68 E CA 0.427 56.922 56.400 0.159 0.000 0.864 68 E CB -0.070 29.680 29.700 0.082 0.000 0.813 68 E HN 0.369 nan 8.360 nan 0.000 0.514 69 D N 1.347 121.853 120.400 0.177 0.000 2.351 69 D HA 0.033 4.672 4.640 -0.001 0.000 0.251 69 D C -0.293 175.976 176.300 -0.050 0.000 1.137 69 D CA 0.189 54.204 54.000 0.025 0.000 0.879 69 D CB 0.878 41.720 40.800 0.070 0.000 1.181 69 D HN 0.032 nan 8.370 nan 0.000 0.448 70 Q N 2.357 121.920 119.800 -0.395 0.000 2.307 70 Q HA 0.390 4.729 4.340 -0.001 0.000 0.262 70 Q C -1.498 174.044 176.000 -0.763 0.000 0.961 70 Q CA -0.616 54.845 55.803 -0.569 0.000 0.882 70 Q CB 0.850 29.333 28.738 -0.426 0.000 1.264 70 Q HN 0.282 nan 8.270 nan 0.000 0.446 71 F N 3.140 122.874 119.950 -0.360 0.000 2.540 71 F HA 0.474 5.001 4.527 -0.001 0.000 0.317 71 F C -0.133 175.516 175.800 -0.251 0.000 1.104 71 F CA -0.782 57.066 58.000 -0.253 0.000 0.913 71 F CB 1.392 40.270 39.000 -0.203 0.000 1.170 71 F HN 0.410 nan 8.300 nan 0.000 0.450 72 I N 3.788 124.317 120.570 -0.067 0.000 2.416 72 I HA 0.250 4.419 4.170 -0.001 0.000 0.288 72 I C -0.656 175.447 176.117 -0.022 0.000 1.051 72 I CA -0.414 60.832 61.300 -0.089 0.000 1.375 72 I CB 0.707 38.533 38.000 -0.290 0.000 1.407 72 I HN 0.193 nan 8.210 nan 0.000 0.516 73 V N 6.843 126.767 119.914 0.017 0.000 2.357 73 V HA 0.396 4.515 4.120 -0.001 0.000 0.284 73 V C -0.077 176.055 176.094 0.063 0.000 1.018 73 V CA -0.431 61.854 62.300 -0.024 0.000 0.841 73 V CB 1.051 32.833 31.823 -0.069 0.000 0.991 73 V HN 0.996 nan 8.190 nan 0.000 0.437 74 C N 3.465 122.793 119.300 0.046 0.000 3.171 74 C HA 0.827 5.286 4.460 -0.001 0.000 0.308 74 C C -0.458 174.578 174.990 0.077 0.000 1.334 74 C CA -1.254 57.853 59.018 0.148 0.000 1.473 74 C CB 1.876 29.801 27.740 0.308 0.000 1.866 74 C HN 0.901 nan 8.230 nan 0.000 0.465 75 R N 1.601 122.155 120.500 0.091 0.000 2.229 75 R HA 0.493 4.832 4.340 -0.001 0.000 0.332 75 R C -0.135 176.207 176.300 0.071 0.000 0.989 75 R CA 0.024 56.156 56.100 0.053 0.000 0.842 75 R CB 0.612 30.933 30.300 0.034 0.000 1.119 75 R HN 0.960 nan 8.270 nan 0.000 0.456 76 D N 2.436 122.871 120.400 0.060 0.000 2.447 76 D HA -0.017 4.622 4.640 -0.001 0.000 0.265 76 D C 0.426 176.741 176.300 0.025 0.000 1.250 76 D CA -0.285 53.752 54.000 0.061 0.000 1.046 76 D CB 0.631 41.480 40.800 0.082 0.000 1.095 76 D HN 0.378 nan 8.370 nan 0.000 0.555 77 E N -0.616 119.585 120.200 0.002 0.000 2.409 77 E HA -0.023 4.326 4.350 -0.001 0.000 0.198 77 E C 1.658 178.259 176.600 0.001 0.000 1.024 77 E CA 0.954 57.350 56.400 -0.007 0.000 0.861 77 E CB -0.276 29.407 29.700 -0.029 0.000 0.788 77 E HN 0.716 nan 8.360 nan 0.000 0.521 78 G N -0.234 108.570 108.800 0.006 0.000 3.088 78 G HA2 0.221 4.180 3.960 -0.001 0.000 0.217 78 G HA3 0.221 4.180 3.960 -0.001 0.000 0.217 78 G C 1.076 175.979 174.900 0.005 0.000 1.159 78 G CA 0.259 45.362 45.100 0.005 0.000 0.760 78 G HN 0.343 nan 8.290 nan 0.000 0.550 79 G N -0.280 108.524 108.800 0.007 0.000 2.157 79 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.248 79 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.248 79 G C 0.081 174.981 174.900 0.000 0.000 0.979 79 G CA 0.338 45.440 45.100 0.003 0.000 0.650 79 G HN 0.642 nan 8.290 nan 0.000 0.529 80 E N 0.377 120.580 120.200 0.005 0.000 2.301 80 E HA 0.504 4.853 4.350 -0.001 0.000 0.275 80 E C 0.399 176.996 176.600 -0.006 0.000 1.030 80 E CA -0.981 55.419 56.400 -0.001 0.000 0.852 80 E CB 0.395 30.098 29.700 0.005 0.000 1.060 80 E HN 0.100 nan 8.360 nan 0.000 0.401 81 I N 4.692 125.248 120.570 -0.023 0.000 2.371 81 I HA 0.221 4.390 4.170 -0.001 0.000 0.290 81 I C 0.392 176.469 176.117 -0.067 0.000 1.028 81 I CA -0.064 61.211 61.300 -0.041 0.000 1.345 81 I CB 0.407 38.375 38.000 -0.053 0.000 1.407 81 I HN 0.476 nan 8.210 nan 0.000 0.501 82 R N 4.086 124.518 120.500 -0.113 0.000 2.803 82 R HA 0.723 5.062 4.340 -0.001 0.000 0.276 82 R C -0.163 175.934 176.300 -0.337 0.000 0.978 82 R CA -0.877 55.070 56.100 -0.255 0.000 0.939 82 R CB 2.236 32.301 30.300 -0.393 0.000 1.179 82 R HN 0.780 nan 8.270 nan 0.000 0.472 83 G N 2.175 110.747 108.800 -0.380 0.000 2.730 83 G HA2 0.445 4.404 3.960 -0.001 0.000 0.291 83 G HA3 0.445 4.404 3.960 -0.001 0.000 0.291 83 G C -0.996 173.781 174.900 -0.205 0.000 1.456 83 G CA -0.350 44.585 45.100 -0.276 0.000 0.996 83 G HN 0.420 nan 8.290 nan 0.000 0.528 84 H N 2.360 121.482 119.070 0.086 0.000 2.489 84 H HA 0.282 4.837 4.556 -0.001 0.000 0.343 84 H C -0.199 175.136 175.328 0.013 0.000 1.086 84 H CA -0.839 55.225 56.048 0.028 0.000 1.198 84 H CB 2.433 32.112 29.762 -0.138 0.000 1.490 84 H HN 0.466 nan 8.280 nan 0.000 0.504 85 L N 2.945 124.206 121.223 0.064 0.000 2.559 85 L HA -0.041 4.298 4.340 -0.001 0.000 0.274 85 L C 0.793 177.452 176.870 -0.352 0.000 1.205 85 L CA 0.115 54.714 54.840 -0.402 0.000 0.907 85 L CB 0.140 42.004 42.059 -0.326 0.000 1.153 85 L HN 0.513 nan 8.230 nan 0.000 0.490 86 N N 4.350 122.785 118.700 -0.442 0.000 3.243 86 N HA 0.380 5.119 4.740 -0.001 0.000 0.310 86 N C -1.220 174.120 175.510 -0.284 0.000 1.313 86 N CA 0.451 53.282 53.050 -0.364 0.000 1.204 86 N CB -0.328 37.947 38.487 -0.352 0.000 1.483 86 N HN 0.669 nan 8.380 nan 0.000 0.553 87 A N 1.118 123.784 122.820 -0.258 0.000 2.476 87 A HA 0.285 4.604 4.320 -0.001 0.000 0.280 87 A C -0.163 177.337 177.584 -0.140 0.000 1.081 87 A CA -0.779 51.157 52.037 -0.168 0.000 0.753 87 A CB -0.079 18.831 19.000 -0.150 0.000 1.248 87 A HN 0.448 nan 8.150 nan 0.000 0.424 88 C N 3.013 122.266 119.300 -0.079 0.000 2.634 88 C HA 0.172 4.631 4.460 -0.001 0.000 0.417 88 C C 1.676 176.711 174.990 0.074 0.000 1.334 88 C CA -0.023 59.011 59.018 0.027 0.000 1.829 88 C CB -0.263 27.549 27.740 0.120 0.000 2.665 88 C HN 0.857 nan 8.230 nan 0.000 0.614 89 R N 2.284 122.933 120.500 0.249 0.000 2.276 89 R HA -0.022 4.318 4.340 -0.001 0.000 0.203 89 R C 1.885 178.235 176.300 0.084 0.000 1.017 89 R CA 0.906 57.191 56.100 0.308 0.000 1.010 89 R CB -0.796 29.906 30.300 0.669 0.000 0.900 89 R HN 0.891 nan 8.270 nan 0.000 0.469 90 H N -0.048 118.787 119.070 -0.392 0.000 2.268 90 H HA 0.071 4.627 4.556 -0.001 0.000 0.313 90 H C 0.709 175.786 175.328 -0.419 0.000 1.056 90 H CA 0.954 56.506 56.048 -0.826 0.000 1.369 90 H CB 0.533 29.268 29.762 -1.710 0.000 1.422 90 H HN -0.087 nan 8.280 nan 0.000 0.520 91 R N -0.584 119.646 120.500 -0.450 0.000 2.596 91 R HA 0.179 4.518 4.340 -0.001 0.000 0.369 91 R C 0.385 176.645 176.300 -0.066 0.000 1.042 91 R CA 0.612 56.538 56.100 -0.290 0.000 1.120 91 R CB 0.567 30.697 30.300 -0.283 0.000 1.353 91 R HN 0.697 nan 8.270 nan 0.000 0.564 92 G N 0.635 109.407 108.800 -0.046 0.000 2.143 92 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.249 92 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.249 92 G C 0.186 175.081 174.900 -0.008 0.000 0.981 92 G CA 0.388 45.474 45.100 -0.023 0.000 0.665 92 G HN 0.342 nan 8.290 nan 0.000 0.528 93 M N 0.783 120.408 119.600 0.042 0.000 2.248 93 M HA 0.266 4.745 4.480 -0.001 0.000 0.337 93 M C 0.967 177.257 176.300 -0.016 0.000 1.121 93 M CA 0.052 55.371 55.300 0.033 0.000 1.155 93 M CB 0.307 32.964 32.600 0.095 0.000 1.514 93 M HN 0.343 nan 8.290 nan 0.000 0.452 94 Q N 2.134 121.909 119.800 -0.043 0.000 2.263 94 Q HA 0.029 4.368 4.340 -0.001 0.000 0.289 94 Q C 0.918 176.887 176.000 -0.052 0.000 1.061 94 Q CA -0.259 55.497 55.803 -0.079 0.000 0.927 94 Q CB 0.492 29.188 28.738 -0.070 0.000 1.154 94 Q HN 0.716 nan 8.270 nan 0.000 0.378 95 V N -0.542 119.307 119.914 -0.109 0.000 3.649 95 V HA 0.167 4.286 4.120 -0.001 0.000 0.275 95 V C 0.339 176.408 176.094 -0.041 0.000 1.281 95 V CA -0.182 62.096 62.300 -0.036 0.000 1.143 95 V CB 0.407 32.193 31.823 -0.062 0.000 0.892 95 V HN 0.755 nan 8.190 nan 0.000 0.441 96 C N 0.936 120.154 119.300 -0.137 0.000 2.522 96 C HA 0.614 5.073 4.460 -0.001 0.000 0.344 96 C C 0.939 175.913 174.990 -0.027 0.000 1.104 96 C CA -0.461 58.510 59.018 -0.079 0.000 1.317 96 C CB 1.203 28.751 27.740 -0.319 0.000 1.896 96 C HN 0.573 nan 8.230 nan 0.000 0.443 97 R N 2.872 123.398 120.500 0.044 0.000 2.393 97 R HA 0.366 4.706 4.340 -0.001 0.000 0.244 97 R C 0.854 177.208 176.300 0.090 0.000 0.920 97 R CA 0.199 56.328 56.100 0.048 0.000 1.076 97 R CB 0.641 30.964 30.300 0.037 0.000 1.119 97 R HN 0.765 nan 8.270 nan 0.000 0.524 98 A N 0.696 123.607 122.820 0.152 0.000 2.271 98 A HA 0.195 4.515 4.320 -0.001 0.000 0.288 98 A C 0.462 178.165 177.584 0.198 0.000 1.094 98 A CA -0.446 51.700 52.037 0.182 0.000 0.828 98 A CB 0.697 19.844 19.000 0.245 0.000 1.091 98 A HN 0.241 nan 8.150 nan 0.000 0.493 99 E N -0.443 119.841 120.200 0.141 0.000 2.385 99 E HA 0.111 4.460 4.350 -0.001 0.000 0.194 99 E C 0.143 176.802 176.600 0.098 0.000 1.013 99 E CA 0.914 57.385 56.400 0.118 0.000 0.866 99 E CB -0.069 29.682 29.700 0.085 0.000 0.832 99 E HN 0.740 nan 8.360 nan 0.000 0.500 100 M N -2.850 116.763 119.600 0.022 0.000 2.956 100 M HA 0.628 5.108 4.480 -0.001 0.000 0.272 100 M C -0.614 175.358 176.300 -0.547 0.000 1.132 100 M CA -0.888 54.241 55.300 -0.285 0.000 0.805 100 M CB 1.805 34.309 32.600 -0.160 0.000 1.639 100 M HN -0.047 nan 8.290 nan 0.000 0.520 101 G N 0.830 109.030 108.800 -1.001 0.000 2.333 101 G HA2 0.287 4.247 3.960 -0.001 0.000 0.288 101 G HA3 0.287 4.247 3.960 -0.001 0.000 0.288 101 G C -2.530 172.044 174.900 -0.544 0.000 1.286 101 G CA -0.487 44.222 45.100 -0.652 0.000 0.865 101 G HN 1.010 nan 8.290 nan 0.000 0.506 102 N N -0.335 118.322 118.700 -0.072 0.000 2.397 102 N HA 0.655 5.394 4.740 -0.001 0.000 0.291 102 N C -1.640 173.985 175.510 0.191 0.000 1.065 102 N CA 0.054 53.159 53.050 0.092 0.000 0.884 102 N CB 2.412 40.915 38.487 0.026 0.000 1.551 102 N HN 0.815 nan 8.380 nan 0.000 0.487 103 T N 0.253 114.914 114.554 0.178 0.000 2.889 103 T HA 0.254 4.604 4.350 -0.001 0.000 0.315 103 T C 0.906 175.527 174.700 -0.131 0.000 1.291 103 T CA -0.221 61.876 62.100 -0.004 0.000 1.028 103 T CB 0.844 69.652 68.868 -0.100 0.000 1.235 103 T HN 0.497 nan 8.240 nan 0.000 0.491 104 S N 1.948 117.597 115.700 -0.085 0.000 2.478 104 S HA 0.206 4.676 4.470 -0.001 0.000 0.222 104 S C 0.364 174.731 174.600 -0.388 0.000 1.008 104 S CA 0.482 58.613 58.200 -0.115 0.000 0.928 104 S CB -0.262 62.997 63.200 0.098 0.000 0.781 104 S HN 0.780 nan 8.310 nan 0.000 0.518 105 H N -1.150 117.717 119.070 -0.339 0.000 2.961 105 H HA 0.602 5.157 4.556 -0.001 0.000 0.371 105 H C -1.740 173.292 175.328 -0.493 0.000 1.190 105 H CA -0.896 54.961 56.048 -0.319 0.000 1.138 105 H CB 1.145 30.841 29.762 -0.109 0.000 1.816 105 H HN 0.183 nan 8.280 nan 0.000 0.551 106 F N 0.956 121.000 119.950 0.156 0.000 2.427 106 F HA 0.455 4.981 4.527 -0.001 0.000 0.348 106 F C 0.206 176.135 175.800 0.216 0.000 1.125 106 F CA -0.774 57.289 58.000 0.104 0.000 0.989 106 F CB 1.446 40.442 39.000 -0.007 0.000 1.165 106 F HN 0.169 nan 8.300 nan 0.000 0.442 107 R N 2.722 123.409 120.500 0.312 0.000 2.295 107 R HA 0.484 4.823 4.340 -0.001 0.000 0.324 107 R C -1.063 175.387 176.300 0.249 0.000 0.968 107 R CA -0.410 55.844 56.100 0.256 0.000 0.837 107 R CB 1.054 31.447 30.300 0.154 0.000 1.133 107 R HN 0.835 nan 8.270 nan 0.000 0.450 108 C N 7.860 127.335 119.300 0.292 0.000 2.627 108 C HA 0.350 4.809 4.460 -0.001 0.000 0.404 108 C C -1.269 173.834 174.990 0.189 0.000 1.340 108 C CA -1.795 57.373 59.018 0.250 0.000 1.758 108 C CB 0.403 28.328 27.740 0.309 0.000 2.501 108 C HN 0.780 nan 8.230 nan 0.000 0.588 109 P HA -0.083 nan 4.420 nan 0.000 0.223 109 P C 1.143 178.513 177.300 0.116 0.000 1.151 109 P CA 1.284 64.444 63.100 0.100 0.000 0.787 109 P CB -0.105 31.626 31.700 0.052 0.000 0.788 110 Y N -0.099 120.175 120.300 -0.043 0.000 2.084 110 Y HA -0.224 4.326 4.550 -0.001 0.000 0.279 110 Y C 1.552 177.225 175.900 -0.378 0.000 1.119 110 Y CA 1.396 59.368 58.100 -0.214 0.000 1.101 110 Y CB -0.008 38.348 38.460 -0.172 0.000 0.989 110 Y HN 0.077 nan 8.280 nan 0.000 0.484 111 H N -1.773 117.370 119.070 0.122 0.000 2.893 111 H HA 0.294 4.850 4.556 -0.001 0.000 0.270 111 H C 1.050 176.445 175.328 0.112 0.000 1.095 111 H CA 0.446 56.514 56.048 0.033 0.000 1.186 111 H CB 1.037 30.716 29.762 -0.138 0.000 1.562 111 H HN 0.489 nan 8.280 nan 0.000 0.536 112 G N 0.057 108.997 108.800 0.234 0.000 2.136 112 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.242 112 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.242 112 G C -0.425 174.637 174.900 0.271 0.000 0.989 112 G CA -0.329 44.901 45.100 0.216 0.000 0.682 112 G HN 0.172 nan 8.290 nan 0.000 0.522 113 W N 1.022 122.315 121.300 -0.012 0.000 2.257 113 W HA 0.515 5.174 4.660 -0.001 0.000 0.337 113 W C 0.772 177.186 176.519 -0.176 0.000 1.321 113 W CA 0.512 57.757 57.345 -0.166 0.000 1.267 113 W CB 0.317 29.660 29.460 -0.196 0.000 1.187 113 W HN 0.074 nan 8.180 nan 0.000 0.565 114 T N 4.449 118.914 114.554 -0.148 0.000 2.812 114 T HA 0.450 4.799 4.350 -0.001 0.000 0.282 114 T C -1.316 173.282 174.700 -0.170 0.000 0.990 114 T CA -0.505 61.570 62.100 -0.042 0.000 0.960 114 T CB 0.654 69.516 68.868 -0.011 0.000 0.948 114 T HN 0.014 nan 8.240 nan 0.000 0.438 115 Y N 0.916 121.321 120.300 0.175 0.000 2.364 115 Y HA 0.558 5.107 4.550 -0.001 0.000 0.340 115 Y C 0.907 176.850 175.900 0.070 0.000 0.975 115 Y CA -0.914 57.260 58.100 0.123 0.000 1.089 115 Y CB 1.604 40.132 38.460 0.113 0.000 1.192 115 Y HN 0.583 nan 8.280 nan 0.000 0.454 116 S N 1.656 117.411 115.700 0.092 0.000 2.566 116 S HA -0.074 4.395 4.470 -0.001 0.000 0.280 116 S C 1.193 175.746 174.600 -0.079 0.000 1.343 116 S CA -0.286 57.790 58.200 -0.207 0.000 1.036 116 S CB 0.259 63.375 63.200 -0.140 0.000 0.866 116 S HN 0.851 nan 8.310 nan 0.000 0.526 117 N N 2.498 121.090 118.700 -0.180 0.000 2.573 117 N HA -0.067 4.672 4.740 -0.001 0.000 0.187 117 N C 1.234 176.890 175.510 0.244 0.000 1.107 117 N CA 1.194 54.298 53.050 0.090 0.000 0.918 117 N CB -0.925 37.551 38.487 -0.018 0.000 0.966 117 N HN 0.495 nan 8.380 nan 0.000 0.448 118 T N -1.005 113.609 114.554 0.100 0.000 2.881 118 T HA 0.084 4.433 4.350 -0.001 0.000 0.270 118 T C 1.387 176.208 174.700 0.201 0.000 1.068 118 T CA 1.677 63.862 62.100 0.141 0.000 1.131 118 T CB -0.595 68.302 68.868 0.049 0.000 0.871 118 T HN 0.680 nan 8.240 nan 0.000 0.479 119 G N 0.236 109.026 108.800 -0.016 0.000 2.232 119 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.226 119 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.226 119 G C 0.391 175.327 174.900 0.061 0.000 0.996 119 G CA 0.119 45.096 45.100 -0.206 0.000 0.626 119 G HN 0.536 nan 8.290 nan 0.000 0.509 120 S N 0.997 116.753 115.700 0.093 0.000 2.533 120 S HA 0.448 4.918 4.470 -0.001 0.000 0.282 120 S C 0.316 174.998 174.600 0.138 0.000 1.304 120 S CA -0.274 57.988 58.200 0.103 0.000 1.063 120 S CB 1.476 64.704 63.200 0.046 0.000 0.881 120 S HN 0.855 nan 8.310 nan 0.000 0.493 121 L N 6.236 127.524 121.223 0.108 0.000 2.530 121 L HA 0.171 4.510 4.340 -0.001 0.000 0.273 121 L C 0.776 177.549 176.870 -0.162 0.000 1.141 121 L CA 0.511 55.262 54.840 -0.148 0.000 0.905 121 L CB 0.385 42.334 42.059 -0.184 0.000 1.202 121 L HN 0.577 nan 8.230 nan 0.000 0.473 122 V N 1.911 121.725 119.914 -0.167 0.000 3.612 122 V HA 0.641 4.760 4.120 -0.001 0.000 0.268 122 V C 0.650 176.653 176.094 -0.151 0.000 1.365 122 V CA 0.491 62.730 62.300 -0.101 0.000 1.044 122 V CB 0.039 31.868 31.823 0.011 0.000 0.820 122 V HN 0.789 nan 8.190 nan 0.000 0.444 123 G N 0.023 108.686 108.800 -0.228 0.000 2.741 123 G HA2 0.602 4.561 3.960 -0.001 0.000 0.293 123 G HA3 0.602 4.561 3.960 -0.001 0.000 0.293 123 G C -1.667 173.018 174.900 -0.357 0.000 1.457 123 G CA -0.406 44.553 45.100 -0.235 0.000 1.098 123 G HN 0.180 nan 8.290 nan 0.000 0.536 124 V N 3.715 123.392 119.914 -0.395 0.000 2.407 124 V HA 0.393 4.512 4.120 -0.001 0.000 0.291 124 V C -2.102 173.866 176.094 -0.211 0.000 1.018 124 V CA -1.530 60.462 62.300 -0.514 0.000 0.842 124 V CB 2.079 33.361 31.823 -0.902 0.000 0.996 124 V HN 0.632 nan 8.190 nan 0.000 0.426 125 P HA 0.285 nan 4.420 nan 0.000 0.268 125 P C 0.456 177.800 177.300 0.072 0.000 1.204 125 P CA 0.622 63.739 63.100 0.028 0.000 0.768 125 P CB 0.722 32.478 31.700 0.093 0.000 0.842 126 A N 3.013 125.864 122.820 0.050 0.000 2.925 126 A HA -0.171 4.149 4.320 -0.001 0.000 0.265 126 A C 1.867 179.526 177.584 0.126 0.000 1.419 126 A CA 1.140 53.220 52.037 0.071 0.000 0.807 126 A CB -2.318 16.725 19.000 0.073 0.000 1.043 126 A HN 0.697 nan 8.150 nan 0.000 0.600 127 G N -0.105 108.729 108.800 0.055 0.000 2.475 127 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.220 127 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.220 127 G C 1.306 176.248 174.900 0.071 0.000 1.125 127 G CA 1.673 46.791 45.100 0.030 0.000 0.755 127 G HN 0.963 nan 8.290 nan 0.000 0.565 128 K N 0.840 121.262 120.400 0.036 0.000 2.063 128 K HA 0.162 4.482 4.320 -0.001 0.000 0.204 128 K C 1.835 178.447 176.600 0.021 0.000 1.039 128 K CA 1.167 57.468 56.287 0.023 0.000 0.957 128 K CB -0.728 31.774 32.500 0.003 0.000 0.764 128 K HN 0.048 nan 8.250 nan 0.000 0.447 129 D N 0.939 121.348 120.400 0.014 0.000 2.144 129 D HA -0.057 4.582 4.640 -0.001 0.000 0.199 129 D C 1.751 178.031 176.300 -0.034 0.000 0.984 129 D CA 1.823 55.819 54.000 -0.007 0.000 0.834 129 D CB -0.148 40.648 40.800 -0.006 0.000 0.955 129 D HN 0.349 nan 8.370 nan 0.000 0.465 130 A N -0.699 122.095 122.820 -0.043 0.000 1.942 130 A HA 0.019 4.338 4.320 -0.001 0.000 0.209 130 A C 1.456 178.856 177.584 -0.306 0.000 1.214 130 A CA 0.300 52.221 52.037 -0.193 0.000 0.686 130 A CB -0.374 18.469 19.000 -0.262 0.000 0.871 130 A HN 0.181 nan 8.150 nan 0.000 0.460 131 Y N -0.452 119.819 120.300 -0.048 0.000 2.449 131 Y HA 0.353 4.902 4.550 -0.001 0.000 0.254 131 Y C 1.772 177.647 175.900 -0.042 0.000 1.140 131 Y CA 0.066 58.135 58.100 -0.052 0.000 1.272 131 Y CB 0.170 38.581 38.460 -0.083 0.000 1.114 131 Y HN 0.395 nan 8.280 nan 0.000 0.525 132 G N 1.500 110.342 108.800 0.071 0.000 2.283 132 G HA2 -0.435 3.524 3.960 -0.001 0.000 0.280 132 G HA3 -0.435 3.524 3.960 -0.001 0.000 0.280 132 G C 0.355 175.280 174.900 0.041 0.000 1.029 132 G CA 0.753 45.876 45.100 0.037 0.000 0.840 132 G HN 0.740 nan 8.290 nan 0.000 0.505 133 N N -1.956 116.773 118.700 0.048 0.000 2.708 133 N HA -0.221 4.518 4.740 -0.001 0.000 0.251 133 N C 1.310 176.830 175.510 0.016 0.000 1.123 133 N CA 1.112 54.169 53.050 0.013 0.000 0.739 133 N CB -0.216 38.269 38.487 -0.004 0.000 1.113 133 N HN 0.560 nan 8.380 nan 0.000 0.561 134 Q N -0.234 119.597 119.800 0.051 0.000 2.356 134 Q HA 0.176 4.515 4.340 -0.001 0.000 0.205 134 Q C 0.323 176.354 176.000 0.053 0.000 0.901 134 Q CA 0.142 55.977 55.803 0.053 0.000 0.938 134 Q CB 0.361 29.141 28.738 0.070 0.000 1.081 134 Q HN 0.488 nan 8.270 nan 0.000 0.517 135 L N 2.029 123.255 121.223 0.005 0.000 2.369 135 L HA 0.135 4.474 4.340 -0.001 0.000 0.279 135 L C 0.106 176.947 176.870 -0.049 0.000 1.108 135 L CA 0.184 54.981 54.840 -0.073 0.000 0.852 135 L CB 0.515 42.328 42.059 -0.409 0.000 1.169 135 L HN -0.201 nan 8.230 nan 0.000 0.452 136 K N 5.023 125.472 120.400 0.082 0.000 2.262 136 K HA 0.107 4.427 4.320 -0.001 0.000 0.288 136 K C 0.837 177.498 176.600 0.102 0.000 1.090 136 K CA -0.125 56.203 56.287 0.069 0.000 0.918 136 K CB 0.456 33.003 32.500 0.079 0.000 1.139 136 K HN 0.645 nan 8.250 nan 0.000 0.462 137 K N 0.795 121.181 120.400 -0.023 0.000 2.074 137 K HA -0.157 4.163 4.320 -0.001 0.000 0.209 137 K C 1.693 178.299 176.600 0.010 0.000 1.048 137 K CA 2.004 58.258 56.287 -0.056 0.000 0.926 137 K CB -0.025 32.380 32.500 -0.160 0.000 0.713 137 K HN 0.629 nan 8.250 nan 0.000 0.444 138 S N 1.111 116.798 115.700 -0.020 0.000 2.474 138 S HA -0.102 4.367 4.470 -0.001 0.000 0.235 138 S C 1.171 175.710 174.600 -0.101 0.000 0.997 138 S CA 1.087 59.265 58.200 -0.036 0.000 0.949 138 S CB -0.067 63.111 63.200 -0.037 0.000 0.766 138 S HN 0.159 nan 8.310 nan 0.000 0.517 139 D N 0.360 120.650 120.400 -0.183 0.000 2.347 139 D HA 0.064 4.704 4.640 -0.001 0.000 0.215 139 D C -0.214 175.544 176.300 -0.903 0.000 0.976 139 D CA 0.515 54.192 54.000 -0.539 0.000 0.884 139 D CB -0.092 40.326 40.800 -0.637 0.000 0.915 139 D HN 0.709 nan 8.370 nan 0.000 0.526 140 W N 1.315 122.646 121.300 0.052 0.000 1.658 140 W HA 0.267 4.926 4.660 -0.001 0.000 0.325 140 W C 0.034 176.687 176.519 0.223 0.000 0.833 140 W CA -0.852 56.582 57.345 0.148 0.000 2.665 140 W CB -0.239 29.336 29.460 0.190 0.000 1.615 140 W HN -0.339 nan 8.180 nan 0.000 0.589 141 N N 1.167 120.007 118.700 0.232 0.000 2.371 141 N HA 0.192 4.932 4.740 -0.001 0.000 0.243 141 N C 0.235 175.874 175.510 0.215 0.000 1.287 141 N CA -0.118 53.084 53.050 0.253 0.000 0.911 141 N CB 0.717 39.274 38.487 0.117 0.000 1.142 141 N HN 0.015 nan 8.380 nan 0.000 0.451 142 L N 1.370 122.637 121.223 0.073 0.000 2.514 142 L HA 0.024 4.364 4.340 -0.001 0.000 0.280 142 L C 1.036 177.916 176.870 0.016 0.000 1.223 142 L CA 0.260 55.026 54.840 -0.123 0.000 0.864 142 L CB 0.210 42.032 42.059 -0.396 0.000 1.118 142 L HN 0.242 nan 8.230 nan 0.000 0.494 143 R N 3.664 124.175 120.500 0.017 0.000 2.370 143 R HA 0.173 4.512 4.340 -0.001 0.000 0.309 143 R C -2.221 174.147 176.300 0.112 0.000 1.059 143 R CA -1.602 54.530 56.100 0.052 0.000 0.981 143 R CB -0.034 30.286 30.300 0.034 0.000 0.972 143 R HN 0.324 nan 8.270 nan 0.000 0.437 144 P HA -0.019 nan 4.420 nan 0.000 0.275 144 P C -0.389 176.963 177.300 0.087 0.000 1.228 144 P CA -0.588 62.571 63.100 0.098 0.000 0.786 144 P CB 0.545 32.272 31.700 0.044 0.000 0.927 145 M N 5.669 125.288 119.600 0.031 0.000 2.338 145 M HA 0.034 4.513 4.480 -0.001 0.000 0.360 145 M C -1.787 174.430 176.300 -0.139 0.000 1.547 145 M CA -0.966 54.237 55.300 -0.161 0.000 1.001 145 M CB -0.533 31.844 32.600 -0.372 0.000 2.008 145 M HN 0.220 nan 8.290 nan 0.000 0.464 146 P HA -0.107 nan 4.420 nan 0.000 0.216 146 P C -0.435 176.754 177.300 -0.186 0.000 1.153 146 P CA 1.392 64.394 63.100 -0.164 0.000 0.858 146 P CB 0.210 31.789 31.700 -0.202 0.000 0.789 147 N N -0.474 118.067 118.700 -0.264 0.000 2.410 147 N HA 0.400 5.139 4.740 -0.001 0.000 0.287 147 N C -1.615 173.839 175.510 -0.093 0.000 1.044 147 N CA -0.408 52.516 53.050 -0.211 0.000 0.881 147 N CB 1.653 39.867 38.487 -0.456 0.000 1.405 147 N HN -0.143 nan 8.380 nan 0.000 0.490 148 L N 2.262 123.560 121.223 0.124 0.000 2.408 148 L HA 0.920 5.260 4.340 -0.001 0.000 0.268 148 L C -1.160 175.849 176.870 0.232 0.000 0.986 148 L CA -0.361 54.586 54.840 0.179 0.000 0.820 148 L CB 1.707 43.766 42.059 0.001 0.000 1.303 148 L HN 0.647 nan 8.230 nan 0.000 0.411 149 A N 2.518 125.474 122.820 0.227 0.000 2.599 149 A HA 0.848 5.167 4.320 -0.001 0.000 0.290 149 A C -1.473 176.142 177.584 0.051 0.000 1.101 149 A CA -0.529 51.535 52.037 0.044 0.000 0.674 149 A CB 1.707 20.607 19.000 -0.167 0.000 1.277 149 A HN 0.530 nan 8.150 nan 0.000 0.419 150 S N -0.725 114.984 115.700 0.015 0.000 2.526 150 S HA 0.693 5.162 4.470 -0.001 0.000 0.293 150 S C -1.865 172.787 174.600 0.088 0.000 1.092 150 S CA -0.220 58.013 58.200 0.055 0.000 0.980 150 S CB 1.081 64.267 63.200 -0.024 0.000 1.048 150 S HN 0.850 nan 8.310 nan 0.000 0.483 151 Y N 3.857 124.169 120.300 0.019 0.000 2.326 151 Y HA 0.350 4.900 4.550 -0.001 0.000 0.329 151 Y C 0.085 175.977 175.900 -0.013 0.000 0.973 151 Y CA -0.670 57.412 58.100 -0.030 0.000 1.162 151 Y CB 0.609 39.025 38.460 -0.073 0.000 1.147 151 Y HN 0.706 nan 8.280 nan 0.000 0.456 152 K N 4.780 124.823 120.400 -0.596 0.000 3.278 152 K HA -0.251 4.068 4.320 -0.001 0.000 0.270 152 K C 0.886 177.338 176.600 -0.246 0.000 0.955 152 K CA 1.209 57.220 56.287 -0.459 0.000 0.723 152 K CB -1.752 30.406 32.500 -0.569 0.000 1.382 152 K HN 1.358 nan 8.250 nan 0.000 0.461 153 G N -1.302 107.343 108.800 -0.258 0.000 2.241 153 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.244 153 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.244 153 G C -0.098 174.500 174.900 -0.503 0.000 0.998 153 G CA 0.056 44.883 45.100 -0.455 0.000 0.621 153 G HN 0.179 nan 8.290 nan 0.000 0.519 154 L N 1.854 122.999 121.223 -0.130 0.000 2.283 154 L HA 0.549 4.888 4.340 -0.001 0.000 0.287 154 L C 0.740 177.668 176.870 0.097 0.000 1.073 154 L CA -0.341 54.564 54.840 0.108 0.000 0.822 154 L CB 1.021 43.279 42.059 0.331 0.000 1.186 154 L HN 0.223 nan 8.230 nan 0.000 0.436 155 I N 4.471 124.958 120.570 -0.139 0.000 2.337 155 I HA 0.231 4.401 4.170 -0.001 0.000 0.291 155 I C -0.316 175.638 176.117 -0.270 0.000 1.046 155 I CA 0.009 61.216 61.300 -0.155 0.000 1.324 155 I CB 0.140 37.998 38.000 -0.236 0.000 1.409 155 I HN 0.300 nan 8.210 nan 0.000 0.494 156 F N 3.580 123.529 119.950 -0.003 0.000 2.507 156 F HA 0.780 5.306 4.527 -0.001 0.000 0.327 156 F C 0.767 176.698 175.800 0.219 0.000 1.068 156 F CA -0.608 57.470 58.000 0.130 0.000 0.965 156 F CB 2.031 41.191 39.000 0.266 0.000 1.192 156 F HN 0.378 nan 8.300 nan 0.000 0.476 157 G N -0.000 108.997 108.800 0.329 0.000 2.563 157 G HA2 0.533 4.492 3.960 -0.001 0.000 0.302 157 G HA3 0.533 4.492 3.960 -0.001 0.000 0.302 157 G C -1.786 172.970 174.900 -0.240 0.000 1.301 157 G CA -0.779 44.331 45.100 0.017 0.000 0.965 157 G HN 0.636 nan 8.290 nan 0.000 0.480 158 S N 0.220 115.520 115.700 -0.667 0.000 2.536 158 S HA 0.431 4.901 4.470 -0.001 0.000 0.287 158 S C 0.346 174.623 174.600 -0.537 0.000 1.101 158 S CA -0.652 57.082 58.200 -0.776 0.000 0.950 158 S CB 1.505 63.824 63.200 -1.469 0.000 1.056 158 S HN 0.293 nan 8.310 nan 0.000 0.481 159 L N 2.582 123.573 121.223 -0.386 0.000 2.552 159 L HA 0.352 4.691 4.340 -0.001 0.000 0.227 159 L C 0.555 177.236 176.870 -0.316 0.000 1.146 159 L CA 1.003 55.675 54.840 -0.281 0.000 0.858 159 L CB -0.805 41.148 42.059 -0.177 0.000 0.969 159 L HN 0.690 nan 8.230 nan 0.000 0.451 160 D N -0.063 120.100 120.400 -0.395 0.000 2.373 160 D HA 0.184 4.823 4.640 -0.001 0.000 0.227 160 D C -1.659 174.444 176.300 -0.327 0.000 1.091 160 D CA -2.299 51.495 54.000 -0.343 0.000 0.840 160 D CB 1.766 42.387 40.800 -0.298 0.000 1.060 160 D HN -0.066 nan 8.370 nan 0.000 0.502 161 P HA -0.109 nan 4.420 nan 0.000 0.222 161 P C 0.383 177.433 177.300 -0.416 0.000 1.147 161 P CA 0.956 63.804 63.100 -0.420 0.000 0.790 161 P CB 0.217 31.596 31.700 -0.533 0.000 0.780 162 H N -1.052 117.987 119.070 -0.051 0.000 2.505 162 H HA 0.442 4.997 4.556 -0.001 0.000 0.286 162 H C 0.835 176.172 175.328 0.016 0.000 1.072 162 H CA -0.702 55.343 56.048 -0.005 0.000 1.141 162 H CB -0.181 29.587 29.762 0.010 0.000 1.550 162 H HN 0.071 nan 8.280 nan 0.000 0.547 163 A N 1.178 124.017 122.820 0.031 0.000 2.507 163 A HA 0.002 4.322 4.320 -0.001 0.000 0.235 163 A C 0.298 177.990 177.584 0.181 0.000 1.070 163 A CA -0.240 51.825 52.037 0.048 0.000 0.768 163 A CB 0.319 19.197 19.000 -0.204 0.000 1.011 163 A HN 0.163 nan 8.150 nan 0.000 0.502 164 D N 1.061 121.608 120.400 0.244 0.000 2.400 164 D HA 0.231 4.870 4.640 -0.001 0.000 0.238 164 D C 1.014 177.526 176.300 0.352 0.000 1.157 164 D CA 0.919 55.071 54.000 0.253 0.000 0.889 164 D CB 0.648 41.592 40.800 0.241 0.000 1.199 164 D HN 0.677 nan 8.370 nan 0.000 0.436 165 S N 1.434 117.251 115.700 0.196 0.000 2.566 165 S HA -0.029 4.440 4.470 -0.001 0.000 0.280 165 S C 1.633 176.127 174.600 -0.177 0.000 1.343 165 S CA -0.778 57.481 58.200 0.099 0.000 1.036 165 S CB 0.652 63.856 63.200 0.008 0.000 0.866 165 S HN 0.515 nan 8.310 nan 0.000 0.526 166 L N 1.284 122.067 121.223 -0.734 0.000 2.034 166 L HA -0.210 4.130 4.340 -0.001 0.000 0.217 166 L C 2.724 179.228 176.870 -0.609 0.000 1.077 166 L CA 2.272 56.356 54.840 -1.261 0.000 0.769 166 L CB -0.805 40.457 42.059 -1.329 0.000 0.890 166 L HN 0.869 nan 8.230 nan 0.000 0.435 167 E N -0.448 119.519 120.200 -0.388 0.000 2.077 167 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 167 E C 1.716 178.187 176.600 -0.216 0.000 0.989 167 E CA 1.435 57.661 56.400 -0.290 0.000 0.800 167 E CB -0.140 29.461 29.700 -0.165 0.000 0.746 167 E HN 0.597 nan 8.360 nan 0.000 0.452 168 D N 0.130 120.448 120.400 -0.137 0.000 2.117 168 D HA -0.153 4.486 4.640 -0.001 0.000 0.198 168 D C 1.727 177.950 176.300 -0.128 0.000 0.982 168 D CA 0.796 54.758 54.000 -0.064 0.000 0.828 168 D CB -0.406 40.402 40.800 0.014 0.000 0.967 168 D HN 0.203 nan 8.370 nan 0.000 0.464 169 Y N 1.157 121.234 120.300 -0.371 0.000 2.181 169 Y HA -0.128 4.422 4.550 -0.001 0.000 0.288 169 Y C 2.072 177.756 175.900 -0.359 0.000 1.146 169 Y CA 1.321 59.064 58.100 -0.594 0.000 1.164 169 Y CB -0.228 38.018 38.460 -0.356 0.000 0.982 169 Y HN -0.075 nan 8.280 nan 0.000 0.515 170 L N -0.769 120.290 121.223 -0.272 0.000 2.072 170 L HA 0.045 4.385 4.340 -0.001 0.000 0.205 170 L C 2.139 178.903 176.870 -0.176 0.000 1.079 170 L CA 0.681 55.321 54.840 -0.334 0.000 0.752 170 L CB -1.320 40.436 42.059 -0.505 0.000 0.906 170 L HN 0.506 nan 8.230 nan 0.000 0.436 171 G N 0.726 109.434 108.800 -0.152 0.000 2.651 171 G HA2 -0.414 3.545 3.960 -0.001 0.000 0.315 171 G HA3 -0.414 3.545 3.960 -0.001 0.000 0.315 171 G C 0.511 175.384 174.900 -0.045 0.000 1.258 171 G CA 0.622 45.689 45.100 -0.054 0.000 1.002 171 G HN 0.296 nan 8.290 nan 0.000 0.551 172 D N 0.464 120.874 120.400 0.016 0.000 2.310 172 D HA 0.005 4.645 4.640 -0.001 0.000 0.212 172 D C 2.439 178.824 176.300 0.140 0.000 0.965 172 D CA 0.512 54.541 54.000 0.049 0.000 0.879 172 D CB -0.131 40.698 40.800 0.048 0.000 0.921 172 D HN 0.285 nan 8.370 nan 0.000 0.510 173 L N 0.804 122.098 121.223 0.118 0.000 2.187 173 L HA -0.191 4.148 4.340 -0.001 0.000 0.213 173 L C 1.938 178.870 176.870 0.103 0.000 1.100 173 L CA 1.275 56.212 54.840 0.161 0.000 0.765 173 L CB -0.122 41.910 42.059 -0.045 0.000 0.904 173 L HN 0.052 nan 8.230 nan 0.000 0.437 174 K N -0.745 119.613 120.400 -0.069 0.000 2.113 174 K HA -0.276 4.043 4.320 -0.001 0.000 0.208 174 K C 1.939 178.564 176.600 0.042 0.000 1.047 174 K CA 1.764 57.964 56.287 -0.144 0.000 0.928 174 K CB -0.428 31.879 32.500 -0.323 0.000 0.716 174 K HN 0.198 nan 8.250 nan 0.000 0.446 175 F N 0.800 120.668 119.950 -0.136 0.000 2.154 175 F HA -0.292 4.234 4.527 -0.001 0.000 0.301 175 F C 1.702 177.302 175.800 -0.334 0.000 1.087 175 F CA 1.621 59.450 58.000 -0.286 0.000 1.274 175 F CB -0.176 38.530 39.000 -0.491 0.000 1.009 175 F HN 0.019 nan 8.300 nan 0.000 0.485 176 Y N -0.650 119.788 120.300 0.229 0.000 2.347 176 Y HA 0.014 4.563 4.550 -0.001 0.000 0.294 176 Y C 2.266 178.185 175.900 0.032 0.000 1.117 176 Y CA 0.667 58.856 58.100 0.148 0.000 1.184 176 Y CB -0.532 38.059 38.460 0.219 0.000 1.047 176 Y HN -0.056 nan 8.280 nan 0.000 0.546 177 L N 0.019 121.352 121.223 0.183 0.000 2.042 177 L HA -0.273 4.066 4.340 -0.001 0.000 0.210 177 L C 1.763 178.666 176.870 0.055 0.000 1.076 177 L CA 1.337 56.253 54.840 0.126 0.000 0.749 177 L CB -0.511 41.654 42.059 0.178 0.000 0.893 177 L HN 0.234 nan 8.230 nan 0.000 0.432 178 D N 0.363 120.775 120.400 0.019 0.000 2.133 178 D HA -0.204 4.435 4.640 -0.001 0.000 0.195 178 D C 2.204 178.385 176.300 -0.197 0.000 0.997 178 D CA 1.351 55.291 54.000 -0.100 0.000 0.840 178 D CB -0.197 40.499 40.800 -0.173 0.000 0.947 178 D HN 0.339 nan 8.370 nan 0.000 0.452 179 I N 0.071 120.504 120.570 -0.229 0.000 2.361 179 I HA -0.209 3.960 4.170 -0.001 0.000 0.251 179 I C 2.184 178.050 176.117 -0.420 0.000 1.133 179 I CA 0.600 61.696 61.300 -0.339 0.000 1.413 179 I CB 0.130 38.000 38.000 -0.217 0.000 1.073 179 I HN -0.080 nan 8.210 nan 0.000 0.424 180 V N 0.174 119.952 119.914 -0.227 0.000 2.795 180 V HA -0.034 4.086 4.120 -0.001 0.000 0.243 180 V C 1.907 177.902 176.094 -0.164 0.000 1.069 180 V CA 0.991 63.176 62.300 -0.191 0.000 1.089 180 V CB 0.301 32.075 31.823 -0.083 0.000 0.756 180 V HN 0.309 nan 8.190 nan 0.000 0.471 181 L N -0.808 120.339 121.223 -0.127 0.000 2.463 181 L HA 0.249 4.588 4.340 -0.001 0.000 0.219 181 L C 1.130 177.922 176.870 -0.130 0.000 1.088 181 L CA 0.683 55.463 54.840 -0.100 0.000 0.849 181 L CB 0.094 42.122 42.059 -0.052 0.000 1.012 181 L HN 0.245 nan 8.230 nan 0.000 0.468 182 D N -0.349 119.951 120.400 -0.166 0.000 2.593 182 D HA 0.099 4.738 4.640 -0.001 0.000 0.241 182 D C 1.652 177.844 176.300 -0.181 0.000 1.257 182 D CA 0.011 53.908 54.000 -0.172 0.000 0.828 182 D CB 0.374 41.064 40.800 -0.183 0.000 1.049 182 D HN -0.028 nan 8.370 nan 0.000 0.490 183 R N -0.425 119.960 120.500 -0.193 0.000 2.148 183 R HA 0.060 4.399 4.340 -0.001 0.000 0.223 183 R C 0.858 177.062 176.300 -0.159 0.000 1.088 183 R CA 0.596 56.578 56.100 -0.198 0.000 0.985 183 R CB 0.069 30.241 30.300 -0.214 0.000 0.880 183 R HN 0.170 nan 8.270 nan 0.000 0.451 184 S N -0.628 114.989 115.700 -0.137 0.000 2.566 184 S HA 0.236 4.706 4.470 -0.001 0.000 0.298 184 S C -0.008 174.531 174.600 -0.102 0.000 1.083 184 S CA -1.053 57.076 58.200 -0.117 0.000 0.978 184 S CB 2.323 65.457 63.200 -0.110 0.000 1.073 184 S HN -0.149 nan 8.310 nan 0.000 0.491 185 D N 1.688 122.034 120.400 -0.090 0.000 2.097 185 D HA 0.014 4.653 4.640 -0.001 0.000 0.197 185 D C 2.030 178.288 176.300 -0.069 0.000 0.984 185 D CA 1.850 55.803 54.000 -0.078 0.000 0.826 185 D CB -0.559 40.200 40.800 -0.067 0.000 0.973 185 D HN 0.737 nan 8.370 nan 0.000 0.460 186 A N 0.041 122.823 122.820 -0.063 0.000 2.119 186 A HA 0.415 4.734 4.320 -0.001 0.000 0.216 186 A C 1.295 178.850 177.584 -0.049 0.000 1.152 186 A CA 1.334 53.340 52.037 -0.052 0.000 0.708 186 A CB -0.325 18.648 19.000 -0.045 0.000 0.805 186 A HN 0.367 nan 8.150 nan 0.000 0.460 187 G N -1.797 106.966 108.800 -0.061 0.000 2.728 187 G HA2 0.050 4.009 3.960 -0.001 0.000 0.294 187 G HA3 0.050 4.009 3.960 -0.001 0.000 0.294 187 G C -0.701 174.168 174.900 -0.052 0.000 1.342 187 G CA -0.383 44.687 45.100 -0.051 0.000 0.866 187 G HN 0.543 nan 8.290 nan 0.000 0.534 188 L N 1.128 122.328 121.223 -0.039 0.000 2.395 188 L HA 0.591 4.930 4.340 -0.001 0.000 0.269 188 L C 0.989 177.771 176.870 -0.146 0.000 1.133 188 L CA 0.006 54.773 54.840 -0.122 0.000 0.812 188 L CB 1.223 43.175 42.059 -0.178 0.000 1.125 188 L HN 0.895 nan 8.230 nan 0.000 0.452 189 Q N 1.474 121.144 119.800 -0.218 0.000 2.337 189 Q HA 0.574 4.913 4.340 -0.001 0.000 0.270 189 Q C -1.280 174.551 176.000 -0.282 0.000 1.043 189 Q CA -0.885 54.797 55.803 -0.201 0.000 0.794 189 Q CB 1.860 30.544 28.738 -0.090 0.000 1.281 189 Q HN 0.258 nan 8.270 nan 0.000 0.446 190 V N 2.899 122.656 119.914 -0.263 0.000 2.572 190 V HA 0.071 4.190 4.120 -0.001 0.000 0.291 190 V C 0.004 176.083 176.094 -0.025 0.000 1.039 190 V CA -0.276 61.948 62.300 -0.127 0.000 1.055 190 V CB 1.238 33.083 31.823 0.035 0.000 0.969 190 V HN 0.651 nan 8.190 nan 0.000 0.482 191 V N 6.379 126.314 119.914 0.035 0.000 2.364 191 V HA 0.657 4.776 4.120 -0.001 0.000 0.272 191 V C 1.109 177.247 176.094 0.073 0.000 1.036 191 V CA 0.936 63.283 62.300 0.080 0.000 0.880 191 V CB 0.058 31.995 31.823 0.189 0.000 0.991 191 V HN 1.258 nan 8.190 nan 0.000 0.460 192 G N 4.792 113.612 108.800 0.033 0.000 2.595 192 G HA2 0.005 3.965 3.960 -0.001 0.000 0.297 192 G HA3 0.005 3.965 3.960 -0.001 0.000 0.297 192 G C 0.234 175.164 174.900 0.050 0.000 1.181 192 G CA 0.415 45.530 45.100 0.025 0.000 0.963 192 G HN 1.851 nan 8.290 nan 0.000 0.541 193 A N 0.666 123.514 122.820 0.047 0.000 2.594 193 A HA 0.869 5.189 4.320 -0.001 0.000 0.291 193 A C -2.814 174.743 177.584 -0.045 0.000 1.105 193 A CA -0.076 51.977 52.037 0.027 0.000 0.694 193 A CB 1.513 20.520 19.000 0.012 0.000 1.291 193 A HN 0.957 nan 8.150 nan 0.000 0.410 194 P HA 0.226 nan 4.420 nan 0.000 0.275 194 P C -0.903 176.319 177.300 -0.130 0.000 1.228 194 P CA -0.007 62.812 63.100 -0.467 0.000 0.786 194 P CB 0.506 31.476 31.700 -1.217 0.000 0.927 195 Q N 1.992 121.812 119.800 0.033 0.000 2.311 195 Q HA 0.200 4.540 4.340 -0.001 0.000 0.272 195 Q C 0.067 176.226 176.000 0.265 0.000 1.012 195 Q CA 0.398 56.318 55.803 0.195 0.000 0.891 195 Q CB 0.595 29.519 28.738 0.310 0.000 1.201 195 Q HN 0.313 nan 8.270 nan 0.000 0.391 196 R N 2.728 123.393 120.500 0.275 0.000 2.476 196 R HA 0.533 4.872 4.340 -0.001 0.000 0.305 196 R C -1.345 175.187 176.300 0.386 0.000 0.965 196 R CA -0.541 55.695 56.100 0.227 0.000 0.867 196 R CB 1.172 31.516 30.300 0.073 0.000 1.176 196 R HN 0.696 nan 8.270 nan 0.000 0.447 197 W N 0.527 121.867 121.300 0.066 0.000 3.074 197 W HA 0.611 5.270 4.660 -0.001 0.000 0.332 197 W C -1.918 174.667 176.519 0.110 0.000 1.253 197 W CA -1.094 56.298 57.345 0.080 0.000 1.180 197 W CB 0.586 30.096 29.460 0.083 0.000 1.445 197 W HN 0.079 nan 8.180 nan 0.000 0.573 198 V N 3.288 123.292 119.914 0.150 0.000 2.394 198 V HA 0.457 4.576 4.120 -0.001 0.000 0.282 198 V C -0.053 176.114 176.094 0.121 0.000 1.031 198 V CA -0.755 61.578 62.300 0.056 0.000 0.881 198 V CB 1.024 32.900 31.823 0.089 0.000 0.982 198 V HN 0.507 nan 8.190 nan 0.000 0.451 199 I N 4.195 124.808 120.570 0.071 0.000 2.433 199 I HA 0.341 4.511 4.170 -0.001 0.000 0.292 199 I C -0.280 175.916 176.117 0.132 0.000 1.001 199 I CA -0.742 60.657 61.300 0.164 0.000 1.119 199 I CB 2.138 40.275 38.000 0.228 0.000 1.289 199 I HN 0.677 nan 8.210 nan 0.000 0.438 200 D N 6.191 126.667 120.400 0.126 0.000 2.767 200 D HA 0.332 4.971 4.640 -0.001 0.000 0.231 200 D C -0.178 176.183 176.300 0.102 0.000 1.105 200 D CA -0.065 53.991 54.000 0.093 0.000 1.024 200 D CB 0.245 41.089 40.800 0.075 0.000 1.123 200 D HN 0.449 nan 8.370 nan 0.000 0.470 201 A N 0.974 123.865 122.820 0.118 0.000 2.515 201 A HA 0.425 4.744 4.320 -0.001 0.000 0.296 201 A C -0.359 177.268 177.584 0.072 0.000 1.094 201 A CA -0.994 51.110 52.037 0.111 0.000 0.718 201 A CB 1.391 20.513 19.000 0.203 0.000 1.307 201 A HN 0.291 nan 8.150 nan 0.000 0.408 202 N N 1.578 120.282 118.700 0.007 0.000 2.513 202 N HA 0.006 4.746 4.740 -0.001 0.000 0.268 202 N C 1.357 176.812 175.510 -0.091 0.000 1.180 202 N CA -0.055 52.980 53.050 -0.025 0.000 0.948 202 N CB 0.480 38.892 38.487 -0.124 0.000 1.083 202 N HN 0.872 nan 8.380 nan 0.000 0.455 203 W N 5.221 126.521 121.300 0.000 0.000 2.331 203 W HA -0.168 4.491 4.660 -0.001 0.000 0.291 203 W C 0.747 177.150 176.519 -0.193 0.000 1.214 203 W CA 0.532 57.871 57.345 -0.011 0.000 1.228 203 W CB -0.527 29.035 29.460 0.170 0.000 1.135 203 W HN 0.530 nan 8.180 nan 0.000 0.537 204 K N 0.916 120.663 120.400 -1.088 0.000 2.209 204 K HA -0.102 4.217 4.320 -0.001 0.000 0.204 204 K C 2.219 178.333 176.600 -0.810 0.000 1.048 204 K CA 1.582 57.185 56.287 -1.141 0.000 0.940 204 K CB -0.320 31.460 32.500 -1.199 0.000 0.729 204 K HN 0.257 nan 8.250 nan 0.000 0.451 205 L N -0.380 120.372 121.223 -0.786 0.000 2.093 205 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 205 L C 2.497 178.471 176.870 -1.493 0.000 1.085 205 L CA 1.195 55.488 54.840 -0.912 0.000 0.755 205 L CB -0.696 40.915 42.059 -0.747 0.000 0.904 205 L HN 0.297 nan 8.230 nan 0.000 0.435 206 G N -0.226 107.444 108.800 -1.884 0.000 2.404 206 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.215 206 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.215 206 G C 1.800 175.874 174.900 -1.376 0.000 1.174 206 G CA 0.768 44.350 45.100 -2.531 0.000 0.780 206 G HN 0.434 nan 8.290 nan 0.000 0.537 207 A N 1.050 123.278 122.820 -0.986 0.000 1.902 207 A HA -0.094 4.225 4.320 -0.001 0.000 0.217 207 A C 2.027 179.308 177.584 -0.505 0.000 1.181 207 A CA 2.244 54.075 52.037 -0.345 0.000 0.623 207 A CB -0.677 18.272 19.000 -0.085 0.000 0.818 207 A HN 0.433 nan 8.150 nan 0.000 0.443 208 D N -0.410 119.588 120.400 -0.670 0.000 2.123 208 D HA -0.212 4.428 4.640 -0.001 0.000 0.196 208 D C 1.930 178.116 176.300 -0.191 0.000 0.992 208 D CA 1.563 55.280 54.000 -0.472 0.000 0.833 208 D CB -0.173 40.402 40.800 -0.376 0.000 0.954 208 D HN 0.475 nan 8.370 nan 0.000 0.455 209 N N -0.688 117.893 118.700 -0.198 0.000 2.084 209 N HA -0.168 4.571 4.740 -0.001 0.000 0.190 209 N C 1.625 177.206 175.510 0.119 0.000 1.030 209 N CA 1.013 54.044 53.050 -0.031 0.000 0.849 209 N CB -0.336 38.183 38.487 0.053 0.000 1.012 209 N HN 0.219 nan 8.380 nan 0.000 0.423 210 F N 0.573 120.615 119.950 0.153 0.000 2.367 210 F HA 0.063 4.589 4.527 -0.001 0.000 0.298 210 F C 2.325 178.348 175.800 0.372 0.000 1.094 210 F CA 0.148 58.367 58.000 0.365 0.000 1.409 210 F CB -0.483 38.803 39.000 0.477 0.000 1.064 210 F HN -0.137 nan 8.300 nan 0.000 0.528 211 V N -0.834 119.276 119.914 0.326 0.000 2.490 211 V HA -0.113 4.006 4.120 -0.001 0.000 0.250 211 V C 1.907 178.134 176.094 0.222 0.000 1.061 211 V CA 2.256 64.693 62.300 0.228 0.000 1.064 211 V CB -0.312 31.555 31.823 0.074 0.000 0.670 211 V HN 0.432 nan 8.190 nan 0.000 0.461 212 G N -1.915 107.072 108.800 0.311 0.000 3.584 212 G HA2 0.088 4.048 3.960 -0.001 0.000 0.201 212 G HA3 0.088 4.048 3.960 -0.001 0.000 0.201 212 G C -0.148 175.047 174.900 0.492 0.000 1.176 212 G CA 0.235 45.581 45.100 0.409 0.000 0.902 212 G HN 0.391 nan 8.290 nan 0.000 0.678 213 D N 1.531 122.105 120.400 0.290 0.000 2.467 213 D HA 0.612 5.252 4.640 -0.001 0.000 0.220 213 D C 1.156 177.579 176.300 0.205 0.000 1.103 213 D CA 0.050 54.203 54.000 0.256 0.000 0.886 213 D CB 1.449 42.361 40.800 0.186 0.000 1.025 213 D HN 0.081 nan 8.370 nan 0.000 0.514 214 A N 4.021 126.969 122.820 0.214 0.000 1.997 214 A HA -0.119 4.200 4.320 -0.001 0.000 0.212 214 A C 1.720 179.561 177.584 0.429 0.000 1.178 214 A CA 0.133 52.278 52.037 0.180 0.000 0.698 214 A CB -0.493 18.510 19.000 0.006 0.000 0.842 214 A HN 0.619 nan 8.150 nan 0.000 0.458 215 Y N 2.382 122.904 120.300 0.371 0.000 2.132 215 Y HA -0.358 4.192 4.550 -0.001 0.000 0.280 215 Y C 2.517 178.506 175.900 0.148 0.000 1.193 215 Y CA 2.186 60.414 58.100 0.213 0.000 1.157 215 Y CB -0.740 37.751 38.460 0.051 0.000 0.966 215 Y HN 0.755 nan 8.280 nan 0.000 0.511 216 H N -2.328 116.763 119.070 0.036 0.000 2.489 216 H HA -0.063 4.492 4.556 -0.001 0.000 0.293 216 H C 1.660 176.939 175.328 -0.080 0.000 1.066 216 H CA 1.569 57.543 56.048 -0.125 0.000 1.305 216 H CB -1.127 28.598 29.762 -0.062 0.000 1.386 216 H HN 0.291 nan 8.280 nan 0.000 0.551 217 T N 2.048 116.341 114.554 -0.435 0.000 2.653 217 T HA -0.214 4.135 4.350 -0.001 0.000 0.268 217 T C 2.295 176.916 174.700 -0.132 0.000 1.035 217 T CA 2.361 64.325 62.100 -0.228 0.000 1.154 217 T CB -0.287 68.552 68.868 -0.048 0.000 0.862 217 T HN 0.361 nan 8.240 nan 0.000 0.441 218 M N -0.525 119.045 119.600 -0.050 0.000 2.149 218 M HA -0.058 4.421 4.480 -0.001 0.000 0.261 218 M C 2.384 178.607 176.300 -0.127 0.000 1.064 218 M CA 1.620 56.888 55.300 -0.053 0.000 1.102 218 M CB -0.332 32.276 32.600 0.014 0.000 1.369 218 M HN 0.227 nan 8.290 nan 0.000 0.408 219 M N -0.367 119.119 119.600 -0.190 0.000 2.556 219 M HA 0.030 4.509 4.480 -0.001 0.000 0.259 219 M C 2.067 178.225 176.300 -0.236 0.000 1.175 219 M CA 1.610 56.793 55.300 -0.196 0.000 1.202 219 M CB -0.307 32.169 32.600 -0.206 0.000 1.298 219 M HN 0.004 nan 8.290 nan 0.000 0.492 220 T N 0.195 114.562 114.554 -0.310 0.000 2.720 220 T HA -0.137 4.213 4.350 -0.001 0.000 0.268 220 T C 0.909 175.271 174.700 -0.563 0.000 1.037 220 T CA 1.496 63.325 62.100 -0.451 0.000 1.144 220 T CB -0.452 68.096 68.868 -0.533 0.000 0.864 220 T HN 0.397 nan 8.240 nan 0.000 0.444 221 H N 0.053 118.988 119.070 -0.225 0.000 2.488 221 H HA 0.388 4.944 4.556 -0.001 0.000 0.294 221 H C 1.785 176.918 175.328 -0.324 0.000 1.088 221 H CA -0.213 55.620 56.048 -0.359 0.000 1.086 221 H CB 0.173 29.683 29.762 -0.420 0.000 1.569 221 H HN 0.066 nan 8.280 nan 0.000 0.548 222 R N 1.776 122.173 120.500 -0.172 0.000 2.103 222 R HA -0.169 4.170 4.340 -0.001 0.000 0.242 222 R C 2.199 178.409 176.300 -0.149 0.000 1.142 222 R CA 1.859 57.873 56.100 -0.143 0.000 0.960 222 R CB -0.459 29.764 30.300 -0.128 0.000 0.858 222 R HN 0.354 nan 8.270 nan 0.000 0.439 223 S N -0.544 115.053 115.700 -0.172 0.000 2.370 223 S HA -0.184 4.285 4.470 -0.001 0.000 0.226 223 S C 1.895 176.376 174.600 -0.198 0.000 1.033 223 S CA 1.566 59.663 58.200 -0.172 0.000 1.011 223 S CB -0.280 62.812 63.200 -0.179 0.000 0.852 223 S HN 0.220 nan 8.310 nan 0.000 0.457 224 M N 1.163 120.585 119.600 -0.296 0.000 2.288 224 M HA 0.148 4.627 4.480 -0.001 0.000 0.266 224 M C 2.351 178.547 176.300 -0.173 0.000 1.072 224 M CA 0.607 55.706 55.300 -0.334 0.000 1.132 224 M CB -1.568 30.535 32.600 -0.829 0.000 1.386 224 M HN 0.256 nan 8.290 nan 0.000 0.432 225 V N 0.971 120.793 119.914 -0.154 0.000 2.287 225 V HA -0.261 3.858 4.120 -0.001 0.000 0.248 225 V C 2.270 178.327 176.094 -0.062 0.000 1.053 225 V CA 1.812 64.058 62.300 -0.090 0.000 1.027 225 V CB -0.760 31.010 31.823 -0.089 0.000 0.646 225 V HN 0.494 nan 8.190 nan 0.000 0.447 226 E N -0.138 120.016 120.200 -0.076 0.000 2.204 226 E HA -0.129 4.220 4.350 -0.001 0.000 0.194 226 E C 2.036 178.610 176.600 -0.043 0.000 0.989 226 E CA 0.952 57.319 56.400 -0.056 0.000 0.824 226 E CB -0.124 29.535 29.700 -0.067 0.000 0.756 226 E HN 0.525 nan 8.360 nan 0.000 0.477 227 L N -0.390 120.801 121.223 -0.053 0.000 2.554 227 L HA 0.109 4.448 4.340 -0.001 0.000 0.226 227 L C 1.394 178.286 176.870 0.037 0.000 1.137 227 L CA 0.487 55.314 54.840 -0.021 0.000 0.863 227 L CB -0.023 42.004 42.059 -0.053 0.000 0.985 227 L HN 0.295 nan 8.230 nan 0.000 0.451 228 G N -0.072 108.742 108.800 0.025 0.000 2.141 228 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.231 228 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.231 228 G C 0.579 175.527 174.900 0.079 0.000 0.984 228 G CA 0.246 45.375 45.100 0.049 0.000 0.660 228 G HN 0.277 nan 8.290 nan 0.000 0.525 229 L N 0.305 121.583 121.223 0.091 0.000 2.357 229 L HA 0.659 4.998 4.340 -0.001 0.000 0.211 229 L C 1.925 178.950 176.870 0.259 0.000 1.075 229 L CA 1.449 56.399 54.840 0.183 0.000 0.830 229 L CB 0.013 42.208 42.059 0.225 0.000 0.996 229 L HN 0.501 nan 8.230 nan 0.000 0.467 230 A N -0.392 122.531 122.820 0.173 0.000 2.282 230 A HA 0.621 4.940 4.320 -0.001 0.000 0.319 230 A C -2.358 175.210 177.584 -0.027 0.000 1.121 230 A CA -1.441 50.673 52.037 0.128 0.000 0.836 230 A CB -0.210 18.809 19.000 0.031 0.000 1.146 230 A HN -0.107 nan 8.150 nan 0.000 0.494 231 P HA 0.117 nan 4.420 nan 0.000 0.263 231 P C -1.915 175.289 177.300 -0.161 0.000 1.195 231 P CA -0.722 62.268 63.100 -0.182 0.000 0.762 231 P CB 0.246 31.665 31.700 -0.468 0.000 0.799 232 P HA -0.049 nan 4.420 nan 0.000 0.227 232 P C 0.198 177.531 177.300 0.055 0.000 1.161 232 P CA 0.901 64.001 63.100 0.001 0.000 0.788 232 P CB 0.260 31.972 31.700 0.021 0.000 0.822 233 D N 1.417 121.882 120.400 0.109 0.000 2.358 233 D HA 0.053 4.692 4.640 -0.001 0.000 0.258 233 D C -1.434 175.050 176.300 0.307 0.000 1.223 233 D CA -2.090 52.032 54.000 0.203 0.000 0.886 233 D CB 0.961 41.918 40.800 0.261 0.000 1.120 233 D HN -0.003 nan 8.370 nan 0.000 0.482 234 P HA -0.102 nan 4.420 nan 0.000 0.223 234 P C 0.525 178.094 177.300 0.448 0.000 1.144 234 P CA 0.998 64.292 63.100 0.324 0.000 0.783 234 P CB 0.242 32.060 31.700 0.196 0.000 0.771 235 Q N -1.528 118.504 119.800 0.388 0.000 2.247 235 Q HA 0.099 4.439 4.340 -0.001 0.000 0.204 235 Q C 1.424 177.569 176.000 0.242 0.000 0.872 235 Q CA -0.225 55.762 55.803 0.307 0.000 0.951 235 Q CB -0.376 28.494 28.738 0.220 0.000 1.099 235 Q HN 0.377 nan 8.270 nan 0.000 0.501 236 F N -0.275 119.805 119.950 0.217 0.000 2.192 236 F HA -0.183 4.343 4.527 -0.001 0.000 0.301 236 F C 1.822 177.685 175.800 0.105 0.000 1.079 236 F CA 1.247 59.388 58.000 0.236 0.000 1.303 236 F CB -0.263 38.847 39.000 0.182 0.000 1.024 236 F HN -0.033 nan 8.300 nan 0.000 0.494 237 A N 1.015 123.064 122.820 -1.285 0.000 2.208 237 A HA 0.202 4.522 4.320 -0.001 0.000 0.209 237 A C 2.109 179.202 177.584 -0.819 0.000 1.161 237 A CA 0.467 51.717 52.037 -1.311 0.000 0.782 237 A CB -0.974 16.883 19.000 -1.905 0.000 0.816 237 A HN 0.565 nan 8.150 nan 0.000 0.477 238 L N -1.680 119.140 121.223 -0.672 0.000 2.275 238 L HA -0.128 4.211 4.340 -0.001 0.000 0.215 238 L C 0.554 177.119 176.870 -0.508 0.000 1.119 238 L CA 0.798 55.310 54.840 -0.547 0.000 0.790 238 L CB -0.472 41.246 42.059 -0.568 0.000 0.919 238 L HN 0.524 nan 8.230 nan 0.000 0.443 239 Y N 0.304 120.541 120.300 -0.104 0.000 2.903 239 Y HA 0.464 5.014 4.550 -0.001 0.000 0.387 239 Y C 0.905 176.807 175.900 0.003 0.000 1.189 239 Y CA -0.460 57.633 58.100 -0.012 0.000 1.856 239 Y CB -0.073 38.410 38.460 0.038 0.000 1.917 239 Y HN -0.018 nan 8.280 nan 0.000 0.448 240 G N -0.226 108.590 108.800 0.027 0.000 2.663 240 G HA2 0.550 4.510 3.960 -0.001 0.000 0.299 240 G HA3 0.550 4.510 3.960 -0.001 0.000 0.299 240 G C -1.879 172.994 174.900 -0.046 0.000 1.372 240 G CA -0.799 44.320 45.100 0.032 0.000 0.781 240 G HN 0.049 nan 8.290 nan 0.000 0.491 241 E N -1.188 118.954 120.200 -0.097 0.000 2.272 241 E HA 0.565 4.914 4.350 -0.001 0.000 0.269 241 E C -1.640 174.859 176.600 -0.167 0.000 0.877 241 E CA -0.745 55.486 56.400 -0.281 0.000 0.755 241 E CB 1.721 30.948 29.700 -0.788 0.000 1.192 241 E HN 0.561 nan 8.360 nan 0.000 0.422 242 H N 3.467 122.413 119.070 -0.208 0.000 2.595 242 H HA 0.565 5.120 4.556 -0.001 0.000 0.313 242 H C -1.123 174.147 175.328 -0.097 0.000 1.023 242 H CA -0.433 55.569 56.048 -0.077 0.000 1.218 242 H CB 0.319 30.114 29.762 0.054 0.000 1.403 242 H HN 0.403 nan 8.280 nan 0.000 0.477 243 I N 6.190 126.581 120.570 -0.299 0.000 2.498 243 I HA 0.269 4.439 4.170 -0.001 0.000 0.290 243 I C -0.546 175.468 176.117 -0.172 0.000 1.032 243 I CA -0.701 60.422 61.300 -0.295 0.000 1.073 243 I CB 1.517 39.229 38.000 -0.481 0.000 1.251 243 I HN 0.707 nan 8.210 nan 0.000 0.426 244 H N 2.555 121.538 119.070 -0.145 0.000 2.949 244 H HA 0.704 5.259 4.556 -0.001 0.000 0.356 244 H C -1.595 173.702 175.328 -0.052 0.000 1.212 244 H CA -0.734 55.264 56.048 -0.084 0.000 1.136 244 H CB 2.234 31.968 29.762 -0.047 0.000 1.869 244 H HN 0.441 nan 8.280 nan 0.000 0.556 245 T N -0.476 114.131 114.554 0.089 0.000 2.804 245 T HA 0.492 4.842 4.350 -0.001 0.000 0.290 245 T C 0.347 175.041 174.700 -0.011 0.000 1.099 245 T CA 0.053 62.164 62.100 0.019 0.000 1.011 245 T CB 1.641 70.575 68.868 0.110 0.000 1.291 245 T HN 0.864 nan 8.240 nan 0.000 0.523 246 G N -0.422 108.306 108.800 -0.121 0.000 2.683 246 G HA2 0.358 4.317 3.960 -0.001 0.000 0.260 246 G HA3 0.358 4.317 3.960 -0.001 0.000 0.260 246 G C -0.173 174.371 174.900 -0.592 0.000 1.238 246 G CA -0.084 44.802 45.100 -0.357 0.000 0.934 246 G HN 1.006 nan 8.290 nan 0.000 0.534 247 H N -1.180 117.301 119.070 -0.982 0.000 2.820 247 H HA -0.252 4.304 4.556 -0.001 0.000 0.295 247 H C 1.844 176.105 175.328 -1.779 0.000 1.187 247 H CA 1.420 56.338 56.048 -1.883 0.000 1.144 247 H CB -1.555 27.302 29.762 -1.509 0.000 1.354 247 H HN 1.921 nan 8.280 nan 0.000 0.395 248 G N -0.306 107.898 108.800 -0.992 0.000 2.184 248 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.264 248 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.264 248 G C 0.128 175.022 174.900 -0.011 0.000 0.975 248 G CA 0.677 45.507 45.100 -0.449 0.000 0.642 248 G HN 0.736 nan 8.290 nan 0.000 0.536 249 H N 0.626 119.728 119.070 0.054 0.000 2.562 249 H HA 0.619 5.174 4.556 -0.001 0.000 0.352 249 H C 0.760 176.176 175.328 0.146 0.000 1.125 249 H CA 0.540 56.687 56.048 0.166 0.000 1.379 249 H CB 1.404 31.210 29.762 0.074 0.000 1.464 249 H HN 0.759 nan 8.280 nan 0.000 0.563 250 G N 0.660 109.629 108.800 0.282 0.000 2.623 250 G HA2 0.527 4.486 3.960 -0.001 0.000 0.290 250 G HA3 0.527 4.486 3.960 -0.001 0.000 0.290 250 G C -1.438 173.478 174.900 0.027 0.000 1.437 250 G CA -0.834 44.332 45.100 0.109 0.000 0.798 250 G HN 0.675 nan 8.290 nan 0.000 0.488 251 L N -2.200 118.935 121.223 -0.145 0.000 2.720 251 L HA 1.015 5.354 4.340 -0.001 0.000 0.261 251 L C -0.238 176.388 176.870 -0.407 0.000 1.046 251 L CA -0.993 53.710 54.840 -0.229 0.000 0.886 251 L CB 1.783 43.731 42.059 -0.185 0.000 1.493 251 L HN 1.123 nan 8.230 nan 0.000 0.407 252 G N 0.749 109.161 108.800 -0.648 0.000 2.524 252 G HA2 0.791 4.750 3.960 -0.001 0.000 0.310 252 G HA3 0.791 4.750 3.960 -0.001 0.000 0.310 252 G C -1.389 173.376 174.900 -0.226 0.000 1.279 252 G CA -0.780 44.047 45.100 -0.456 0.000 0.974 252 G HN 0.623 nan 8.290 nan 0.000 0.484 253 I N 1.495 122.065 120.570 -0.001 0.000 2.447 253 I HA 0.426 4.595 4.170 -0.001 0.000 0.287 253 I C -0.718 175.523 176.117 0.207 0.000 1.023 253 I CA -0.592 60.808 61.300 0.167 0.000 1.083 253 I CB 2.116 40.251 38.000 0.224 0.000 1.245 253 I HN 0.167 nan 8.210 nan 0.000 0.434 254 I N 4.655 125.412 120.570 0.312 0.000 2.509 254 I HA 0.639 4.808 4.170 -0.001 0.000 0.293 254 I C 0.419 176.707 176.117 0.285 0.000 1.020 254 I CA -0.379 61.111 61.300 0.316 0.000 1.088 254 I CB 2.178 40.441 38.000 0.438 0.000 1.267 254 I HN 0.656 nan 8.210 nan 0.000 0.430 255 G N 5.241 114.179 108.800 0.229 0.000 2.735 255 G HA2 0.735 4.694 3.960 -0.001 0.000 0.301 255 G HA3 0.735 4.694 3.960 -0.001 0.000 0.301 255 G C -2.933 172.043 174.900 0.126 0.000 1.279 255 G CA -1.361 43.819 45.100 0.135 0.000 1.019 255 G HN 0.313 nan 8.290 nan 0.000 0.497 256 P HA 0.297 nan 4.420 nan 0.000 0.274 256 P C -2.498 174.676 177.300 -0.210 0.000 1.237 256 P CA -1.115 61.956 63.100 -0.048 0.000 0.793 256 P CB 0.859 32.521 31.700 -0.063 0.000 0.977 257 P HA 0.172 nan 4.420 nan 0.000 0.272 257 P C -1.968 175.133 177.300 -0.332 0.000 1.240 257 P CA -1.431 61.175 63.100 -0.823 0.000 0.791 257 P CB -0.768 30.446 31.700 -0.810 0.000 0.978 258 P HA -0.128 nan 4.420 nan 0.000 0.217 258 P C 1.256 178.518 177.300 -0.065 0.000 1.151 258 P CA 1.914 64.969 63.100 -0.075 0.000 0.849 258 P CB -0.424 31.271 31.700 -0.008 0.000 0.787 259 G N -1.642 107.114 108.800 -0.074 0.000 3.424 259 G HA2 0.255 4.215 3.960 -0.001 0.000 0.263 259 G HA3 0.255 4.215 3.960 -0.001 0.000 0.263 259 G C 0.100 174.971 174.900 -0.049 0.000 1.310 259 G CA -0.019 45.055 45.100 -0.044 0.000 1.089 259 G HN 0.182 nan 8.290 nan 0.000 0.534 260 M N 1.459 121.020 119.600 -0.065 0.000 2.150 260 M HA 0.284 4.763 4.480 -0.001 0.000 0.255 260 M C -2.952 173.318 176.300 -0.052 0.000 0.963 260 M CA -1.608 53.660 55.300 -0.053 0.000 1.033 260 M CB 3.142 35.705 32.600 -0.062 0.000 2.007 260 M HN -0.118 nan 8.290 nan 0.000 0.462 261 P HA 0.469 nan 4.420 nan 0.000 0.287 261 P C -1.367 175.911 177.300 -0.036 0.000 1.281 261 P CA -0.251 62.825 63.100 -0.039 0.000 0.781 261 P CB 0.785 32.468 31.700 -0.028 0.000 0.903 262 L N 4.902 126.094 121.223 -0.051 0.000 2.370 262 L HA 0.499 4.838 4.340 -0.001 0.000 0.266 262 L C -2.085 174.749 176.870 -0.059 0.000 1.002 262 L CA -2.456 52.356 54.840 -0.046 0.000 0.818 262 L CB 1.740 43.764 42.059 -0.059 0.000 1.325 262 L HN 0.181 nan 8.230 nan 0.000 0.418 263 P HA -0.007 nan 4.420 nan 0.000 0.263 263 P C -0.636 176.608 177.300 -0.095 0.000 1.175 263 P CA 0.171 63.254 63.100 -0.029 0.000 0.761 263 P CB 0.353 32.070 31.700 0.029 0.000 0.794 264 E N 1.733 121.846 120.200 -0.145 0.000 2.418 264 E HA 0.060 4.409 4.350 -0.001 0.000 0.261 264 E C -0.058 176.384 176.600 -0.263 0.000 1.070 264 E CA -0.165 56.013 56.400 -0.371 0.000 0.931 264 E CB -0.082 29.282 29.700 -0.560 0.000 0.954 264 E HN 0.367 nan 8.360 nan 0.000 0.439 265 F N 1.066 120.827 119.950 -0.314 0.000 3.074 265 F HA -0.303 4.224 4.527 -0.001 0.000 0.287 265 F C 0.758 176.339 175.800 -0.364 0.000 0.932 265 F CA 0.276 57.968 58.000 -0.514 0.000 0.995 265 F CB -1.705 37.208 39.000 -0.144 0.000 0.966 265 F HN 0.625 nan 8.300 nan 0.000 0.721 266 M N -1.346 118.112 119.600 -0.237 0.000 2.818 266 M HA -0.279 4.200 4.480 -0.001 0.000 0.194 266 M C 1.259 177.603 176.300 0.072 0.000 0.586 266 M CA 1.374 56.631 55.300 -0.072 0.000 0.664 266 M CB -2.025 30.587 32.600 0.020 0.000 2.418 266 M HN 1.205 nan 8.290 nan 0.000 0.517 267 G N 1.033 109.876 108.800 0.072 0.000 2.225 267 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.267 267 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.267 267 G C 0.053 175.052 174.900 0.165 0.000 1.024 267 G CA 0.474 45.658 45.100 0.139 0.000 0.784 267 G HN 0.555 nan 8.290 nan 0.000 0.507 268 L N 0.240 121.530 121.223 0.112 0.000 2.499 268 L HA 0.228 4.567 4.340 -0.001 0.000 0.281 268 L C -1.134 175.639 176.870 -0.161 0.000 1.234 268 L CA -1.486 53.303 54.840 -0.086 0.000 0.839 268 L CB 0.172 42.220 42.059 -0.018 0.000 1.104 268 L HN 0.001 nan 8.230 nan 0.000 0.500 269 P HA 0.014 nan 4.420 nan 0.000 0.268 269 P C -0.032 177.201 177.300 -0.112 0.000 1.208 269 P CA -0.138 62.819 63.100 -0.239 0.000 0.777 269 P CB 0.557 31.993 31.700 -0.440 0.000 0.875 270 E N 1.428 121.618 120.200 -0.016 0.000 2.118 270 E HA -0.234 4.115 4.350 -0.001 0.000 0.195 270 E C 1.690 178.264 176.600 -0.044 0.000 0.992 270 E CA 1.564 57.961 56.400 -0.004 0.000 0.804 270 E CB -0.462 29.259 29.700 0.036 0.000 0.741 270 E HN 0.536 nan 8.360 nan 0.000 0.458 271 N N 0.885 119.552 118.700 -0.055 0.000 2.244 271 N HA -0.152 4.587 4.740 -0.001 0.000 0.183 271 N C 1.542 176.990 175.510 -0.102 0.000 1.016 271 N CA 1.044 54.054 53.050 -0.068 0.000 0.866 271 N CB -0.141 38.313 38.487 -0.055 0.000 0.980 271 N HN 0.144 nan 8.380 nan 0.000 0.430 272 I N 1.082 121.570 120.570 -0.137 0.000 2.353 272 I HA -0.087 4.083 4.170 -0.001 0.000 0.248 272 I C 2.394 178.411 176.117 -0.166 0.000 1.119 272 I CA 0.420 61.627 61.300 -0.155 0.000 1.417 272 I CB -1.079 36.806 38.000 -0.192 0.000 1.078 272 I HN -0.047 nan 8.210 nan 0.000 0.421 273 V N 0.825 120.638 119.914 -0.168 0.000 2.343 273 V HA -0.246 3.874 4.120 -0.001 0.000 0.247 273 V C 2.522 178.466 176.094 -0.250 0.000 1.051 273 V CA 1.567 63.707 62.300 -0.267 0.000 1.036 273 V CB -0.613 31.102 31.823 -0.180 0.000 0.654 273 V HN 0.405 nan 8.190 nan 0.000 0.451 274 E N -0.049 120.063 120.200 -0.147 0.000 2.049 274 E HA -0.292 4.057 4.350 -0.001 0.000 0.198 274 E C 2.288 178.812 176.600 -0.127 0.000 1.007 274 E CA 2.002 58.334 56.400 -0.113 0.000 0.809 274 E CB -0.101 29.555 29.700 -0.075 0.000 0.749 274 E HN 0.706 nan 8.360 nan 0.000 0.450 275 E N 0.142 120.264 120.200 -0.130 0.000 2.072 275 E HA -0.197 4.152 4.350 -0.001 0.000 0.191 275 E C 2.326 178.837 176.600 -0.148 0.000 0.985 275 E CA 1.115 57.441 56.400 -0.123 0.000 0.801 275 E CB -0.189 29.443 29.700 -0.113 0.000 0.750 275 E HN 0.221 nan 8.360 nan 0.000 0.452 276 L N 0.331 121.440 121.223 -0.191 0.000 2.083 276 L HA -0.088 4.251 4.340 -0.001 0.000 0.209 276 L C 1.762 178.509 176.870 -0.206 0.000 1.083 276 L CA 1.724 56.436 54.840 -0.213 0.000 0.752 276 L CB -0.511 41.401 42.059 -0.245 0.000 0.899 276 L HN -0.076 nan 8.230 nan 0.000 0.433 277 E N 0.128 120.190 120.200 -0.231 0.000 2.265 277 E HA -0.228 4.121 4.350 -0.001 0.000 0.196 277 E C 2.177 178.716 176.600 -0.101 0.000 0.996 277 E CA 1.170 57.475 56.400 -0.158 0.000 0.832 277 E CB -0.127 29.486 29.700 -0.144 0.000 0.756 277 E HN 0.653 nan 8.360 nan 0.000 0.491 278 R N 0.486 120.923 120.500 -0.106 0.000 2.225 278 R HA 0.098 4.437 4.340 -0.001 0.000 0.194 278 R C 1.889 178.135 176.300 -0.090 0.000 0.957 278 R CA 0.149 56.199 56.100 -0.083 0.000 1.042 278 R CB 0.311 30.566 30.300 -0.075 0.000 1.004 278 R HN -0.040 nan 8.270 nan 0.000 0.509 279 R N 0.105 120.539 120.500 -0.110 0.000 2.140 279 R HA 0.215 4.554 4.340 -0.001 0.000 0.213 279 R C 0.413 176.637 176.300 -0.127 0.000 1.059 279 R CA 0.412 56.442 56.100 -0.116 0.000 1.000 279 R CB 0.135 30.357 30.300 -0.130 0.000 0.910 279 R HN 0.123 nan 8.270 nan 0.000 0.455 280 L N 0.809 121.949 121.223 -0.138 0.000 2.375 280 L HA 0.247 4.587 4.340 -0.001 0.000 0.268 280 L C 0.685 177.481 176.870 -0.123 0.000 1.058 280 L CA -0.857 53.888 54.840 -0.158 0.000 0.803 280 L CB 1.469 43.418 42.059 -0.183 0.000 1.212 280 L HN 0.081 nan 8.230 nan 0.000 0.451 281 T N -2.283 112.188 114.554 -0.139 0.000 2.898 281 T HA 0.161 4.510 4.350 -0.001 0.000 0.301 281 T C -1.911 172.755 174.700 -0.056 0.000 1.049 281 T CA -1.410 60.639 62.100 -0.085 0.000 1.095 281 T CB 1.029 69.859 68.868 -0.064 0.000 0.976 281 T HN 0.354 nan 8.240 nan 0.000 0.539 282 P HA -0.114 nan 4.420 nan 0.000 0.216 282 P C 1.208 178.515 177.300 0.013 0.000 1.150 282 P CA 1.173 64.275 63.100 0.003 0.000 0.843 282 P CB 0.047 31.748 31.700 0.003 0.000 0.787 283 E N -0.566 119.643 120.200 0.014 0.000 2.077 283 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 283 E C 2.192 178.824 176.600 0.054 0.000 0.989 283 E CA 1.170 57.597 56.400 0.045 0.000 0.800 283 E CB -0.725 29.044 29.700 0.114 0.000 0.746 283 E HN 0.387 nan 8.360 nan 0.000 0.452 284 Q N 0.039 119.793 119.800 -0.077 0.000 2.084 284 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 284 Q C 2.304 178.308 176.000 0.008 0.000 0.978 284 Q CA 1.389 57.054 55.803 -0.230 0.000 0.844 284 Q CB -0.090 28.351 28.738 -0.494 0.000 0.898 284 Q HN 0.152 nan 8.270 nan 0.000 0.426 285 V N 1.419 121.363 119.914 0.050 0.000 2.287 285 V HA -0.253 3.866 4.120 -0.001 0.000 0.248 285 V C 2.089 178.353 176.094 0.284 0.000 1.053 285 V CA 1.820 64.245 62.300 0.209 0.000 1.027 285 V CB -0.460 31.453 31.823 0.150 0.000 0.646 285 V HN 0.326 nan 8.190 nan 0.000 0.447 286 E N -0.293 119.994 120.200 0.145 0.000 2.150 286 E HA -0.080 4.270 4.350 -0.001 0.000 0.193 286 E C 2.108 178.761 176.600 0.089 0.000 0.985 286 E CA 0.986 57.440 56.400 0.090 0.000 0.814 286 E CB -0.259 29.459 29.700 0.030 0.000 0.752 286 E HN 0.589 nan 8.360 nan 0.000 0.466 287 I N 0.177 120.815 120.570 0.113 0.000 2.252 287 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 287 I C 2.165 178.470 176.117 0.313 0.000 1.102 287 I CA 0.807 62.220 61.300 0.189 0.000 1.385 287 I CB -0.173 37.962 38.000 0.226 0.000 1.064 287 I HN -0.008 nan 8.210 nan 0.000 0.414 288 F N 1.603 121.647 119.950 0.156 0.000 2.325 288 F HA -0.081 4.446 4.527 -0.001 0.000 0.299 288 F C 2.564 178.438 175.800 0.123 0.000 1.090 288 F CA 1.118 59.229 58.000 0.186 0.000 1.392 288 F CB -0.457 38.678 39.000 0.225 0.000 1.053 288 F HN -0.128 nan 8.300 nan 0.000 0.521 289 R N 0.806 121.281 120.500 -0.042 0.000 2.113 289 R HA -0.165 4.174 4.340 -0.001 0.000 0.244 289 R C -1.068 174.902 176.300 -0.549 0.000 1.142 289 R CA 2.053 57.790 56.100 -0.605 0.000 0.953 289 R CB -1.552 28.458 30.300 -0.484 0.000 0.860 289 R HN 0.209 nan 8.270 nan 0.000 0.438 290 P HA 0.155 nan 4.420 nan 0.000 0.263 290 P C -0.802 176.419 177.300 -0.132 0.000 1.448 290 P CA 0.100 63.088 63.100 -0.187 0.000 0.983 290 P CB 0.609 32.266 31.700 -0.072 0.000 1.481 291 T N 0.544 114.989 114.554 -0.183 0.000 2.901 291 T HA 0.345 4.694 4.350 -0.001 0.000 0.301 291 T C 1.354 175.970 174.700 -0.141 0.000 1.012 291 T CA 0.437 62.495 62.100 -0.071 0.000 1.135 291 T CB 1.200 70.077 68.868 0.015 0.000 0.936 291 T HN 0.018 nan 8.240 nan 0.000 0.539 292 A N 2.997 125.743 122.820 -0.123 0.000 2.026 292 A HA 0.534 4.853 4.320 -0.001 0.000 0.198 292 A C 0.022 177.231 177.584 -0.624 0.000 1.390 292 A CA 0.060 51.846 52.037 -0.417 0.000 0.915 292 A CB 0.504 19.178 19.000 -0.543 0.000 0.974 292 A HN 0.678 nan 8.150 nan 0.000 0.477 293 F N -0.470 119.630 119.950 0.251 0.000 2.569 293 F HA 0.674 5.200 4.527 -0.001 0.000 0.312 293 F C -0.616 175.426 175.800 0.403 0.000 1.109 293 F CA -0.722 57.513 58.000 0.392 0.000 0.919 293 F CB 1.905 41.101 39.000 0.326 0.000 1.211 293 F HN -0.122 nan 8.300 nan 0.000 0.446 294 I N 2.652 123.592 120.570 0.617 0.000 2.498 294 I HA 0.419 4.588 4.170 -0.001 0.000 0.290 294 I C -1.168 175.243 176.117 0.490 0.000 1.032 294 I CA -0.731 60.816 61.300 0.411 0.000 1.073 294 I CB 2.143 40.300 38.000 0.262 0.000 1.251 294 I HN 0.721 nan 8.210 nan 0.000 0.426 295 H N 3.196 122.501 119.070 0.392 0.000 2.771 295 H HA 0.938 5.493 4.556 -0.001 0.000 0.361 295 H C -0.724 174.797 175.328 0.322 0.000 1.108 295 H CA -0.942 55.360 56.048 0.422 0.000 1.201 295 H CB 2.030 32.059 29.762 0.446 0.000 1.681 295 H HN 0.741 nan 8.280 nan 0.000 0.534 296 G N 0.359 109.403 108.800 0.407 0.000 2.576 296 G HA2 0.509 4.469 3.960 -0.001 0.000 0.290 296 G HA3 0.509 4.469 3.960 -0.001 0.000 0.290 296 G C -1.551 173.570 174.900 0.369 0.000 1.442 296 G CA -0.939 44.328 45.100 0.279 0.000 0.792 296 G HN 0.702 nan 8.290 nan 0.000 0.491 297 T N 0.251 115.009 114.554 0.339 0.000 2.881 297 T HA 0.488 4.837 4.350 -0.001 0.000 0.290 297 T C -0.404 174.558 174.700 0.437 0.000 1.000 297 T CA -0.319 62.024 62.100 0.405 0.000 0.978 297 T CB 1.756 70.888 68.868 0.440 0.000 0.997 297 T HN 0.511 nan 8.240 nan 0.000 0.443 298 V N 4.525 124.681 119.914 0.403 0.000 2.372 298 V HA 0.286 4.406 4.120 -0.001 0.000 0.261 298 V C 0.256 176.789 176.094 0.731 0.000 1.055 298 V CA -0.789 61.778 62.300 0.444 0.000 0.930 298 V CB -0.465 31.544 31.823 0.310 0.000 1.031 298 V HN 0.838 nan 8.190 nan 0.000 0.479 299 F N 9.658 130.107 119.950 0.832 0.000 2.629 299 F HA 0.148 4.674 4.527 -0.001 0.000 0.377 299 F C -0.924 175.292 175.800 0.693 0.000 1.101 299 F CA -0.963 57.426 58.000 0.648 0.000 1.301 299 F CB 1.062 40.233 39.000 0.285 0.000 1.062 299 F HN 0.384 nan 8.300 nan 0.000 0.583 300 P HA -0.080 nan 4.420 nan 0.000 0.217 300 P C -0.165 177.333 177.300 0.331 0.000 1.153 300 P CA 1.249 63.979 63.100 -0.616 0.000 0.843 300 P CB 0.144 31.329 31.700 -0.858 0.000 0.794 301 N N -0.918 118.013 118.700 0.385 0.000 2.305 301 N HA 0.124 4.863 4.740 -0.001 0.000 0.248 301 N C -0.636 175.102 175.510 0.379 0.000 1.290 301 N CA -0.358 53.015 53.050 0.538 0.000 0.873 301 N CB -0.411 38.272 38.487 0.325 0.000 1.261 301 N HN 0.045 nan 8.380 nan 0.000 0.504 302 L N 0.817 122.241 121.223 0.334 0.000 2.287 302 L HA 0.659 4.998 4.340 -0.001 0.000 0.287 302 L C -0.746 176.204 176.870 0.134 0.000 1.022 302 L CA -0.046 54.865 54.840 0.118 0.000 0.814 302 L CB 1.617 43.737 42.059 0.101 0.000 1.217 302 L HN 0.031 nan 8.230 nan 0.000 0.420 303 S N 5.250 120.921 115.700 -0.048 0.000 2.607 303 S HA 0.735 5.205 4.470 -0.001 0.000 0.303 303 S C -0.548 173.986 174.600 -0.110 0.000 1.086 303 S CA -0.534 57.692 58.200 0.043 0.000 0.995 303 S CB 1.575 64.848 63.200 0.123 0.000 1.084 303 S HN 0.551 nan 8.310 nan 0.000 0.507 304 I N 1.285 121.889 120.570 0.056 0.000 2.509 304 I HA 0.599 4.768 4.170 -0.001 0.000 0.293 304 I C 0.190 176.391 176.117 0.140 0.000 1.020 304 I CA -0.570 60.740 61.300 0.016 0.000 1.088 304 I CB 2.132 40.151 38.000 0.033 0.000 1.267 304 I HN 0.736 nan 8.210 nan 0.000 0.430 305 G N 3.662 112.404 108.800 -0.097 0.000 2.626 305 G HA2 0.357 4.316 3.960 -0.001 0.000 0.304 305 G HA3 0.357 4.316 3.960 -0.001 0.000 0.304 305 G C -1.307 173.079 174.900 -0.857 0.000 1.385 305 G CA -0.505 44.220 45.100 -0.624 0.000 0.957 305 G HN 0.705 nan 8.290 nan 0.000 0.504 306 N N 2.475 120.734 118.700 -0.735 0.000 2.626 306 N HA 0.542 5.282 4.740 -0.001 0.000 0.249 306 N C -1.045 174.336 175.510 -0.214 0.000 1.021 306 N CA -0.507 52.307 53.050 -0.394 0.000 0.886 306 N CB 0.837 39.285 38.487 -0.064 0.000 1.149 306 N HN 0.324 nan 8.380 nan 0.000 0.517 307 F N 1.960 121.635 119.950 -0.459 0.000 2.577 307 F HA 0.457 4.983 4.527 -0.001 0.000 0.318 307 F C -0.196 175.354 175.800 -0.417 0.000 1.065 307 F CA -1.189 56.604 58.000 -0.345 0.000 0.929 307 F CB 2.156 40.955 39.000 -0.335 0.000 1.237 307 F HN 0.047 nan 8.300 nan 0.000 0.468 308 L N 3.647 124.839 121.223 -0.052 0.000 2.276 308 L HA 0.629 4.969 4.340 -0.001 0.000 0.286 308 L C -1.262 175.699 176.870 0.152 0.000 1.024 308 L CA -0.345 54.488 54.840 -0.011 0.000 0.826 308 L CB 1.356 43.311 42.059 -0.172 0.000 1.211 308 L HN 0.794 nan 8.230 nan 0.000 0.422 309 M N 2.496 122.275 119.600 0.298 0.000 2.465 309 M HA 0.455 4.934 4.480 -0.001 0.000 0.284 309 M C -0.166 176.308 176.300 0.290 0.000 1.212 309 M CA -0.253 55.258 55.300 0.352 0.000 0.910 309 M CB 2.249 35.159 32.600 0.517 0.000 1.725 309 M HN 0.518 nan 8.290 nan 0.000 0.477 310 G N 1.532 110.466 108.800 0.222 0.000 2.491 310 G HA2 0.232 4.191 3.960 -0.001 0.000 0.242 310 G HA3 0.232 4.191 3.960 -0.001 0.000 0.242 310 G C 0.253 175.234 174.900 0.136 0.000 1.266 310 G CA -0.358 44.837 45.100 0.158 0.000 0.844 310 G HN 0.909 nan 8.290 nan 0.000 0.571 311 K N -0.272 120.174 120.400 0.075 0.000 2.444 311 K HA 0.166 4.485 4.320 -0.001 0.000 0.193 311 K C -0.164 176.446 176.600 0.016 0.000 1.024 311 K CA 0.649 56.945 56.287 0.014 0.000 1.077 311 K CB 0.066 32.549 32.500 -0.028 0.000 0.833 311 K HN 0.607 nan 8.250 nan 0.000 0.517 312 D N -1.609 118.823 120.400 0.054 0.000 2.804 312 D HA -0.082 4.557 4.640 -0.001 0.000 0.309 312 D C 0.457 176.823 176.300 0.110 0.000 1.311 312 D CA -0.748 53.309 54.000 0.095 0.000 0.765 312 D CB -0.088 40.752 40.800 0.067 0.000 1.293 312 D HN 0.081 nan 8.370 nan 0.000 0.434 313 H N -0.346 118.729 119.070 0.009 0.000 2.563 313 H HA 0.189 4.744 4.556 -0.001 0.000 0.272 313 H C 0.761 176.098 175.328 0.015 0.000 1.005 313 H CA 0.488 56.543 56.048 0.012 0.000 1.171 313 H CB -0.081 29.678 29.762 -0.005 0.000 1.351 313 H HN 0.349 nan 8.280 nan 0.000 0.602 314 L N 0.336 121.342 121.223 -0.361 0.000 2.766 314 L HA 0.254 4.594 4.340 -0.001 0.000 0.242 314 L C 0.016 176.818 176.870 -0.113 0.000 1.136 314 L CA -0.154 54.514 54.840 -0.285 0.000 0.933 314 L CB 0.567 42.389 42.059 -0.395 0.000 1.241 314 L HN -0.016 nan 8.230 nan 0.000 0.522 315 S N 0.388 116.056 115.700 -0.053 0.000 2.532 315 S HA 0.701 5.170 4.470 -0.001 0.000 0.301 315 S C 0.132 174.752 174.600 0.033 0.000 1.083 315 S CA -0.697 57.500 58.200 -0.006 0.000 1.025 315 S CB 2.200 65.403 63.200 0.006 0.000 1.056 315 S HN 0.161 nan 8.310 nan 0.000 0.494 316 A N 3.685 126.531 122.820 0.044 0.000 2.462 316 A HA 0.507 4.826 4.320 -0.001 0.000 0.243 316 A C -2.166 175.476 177.584 0.097 0.000 1.076 316 A CA -0.950 51.127 52.037 0.066 0.000 0.773 316 A CB -0.657 18.383 19.000 0.066 0.000 1.010 316 A HN 0.539 nan 8.150 nan 0.000 0.493 317 P HA 0.297 nan 4.420 nan 0.000 0.275 317 P C -0.245 177.153 177.300 0.164 0.000 1.228 317 P CA 0.108 63.294 63.100 0.142 0.000 0.786 317 P CB 1.098 32.875 31.700 0.128 0.000 0.927 318 T N -0.683 113.987 114.554 0.194 0.000 2.906 318 T HA 0.654 5.003 4.350 -0.001 0.000 0.295 318 T C -0.623 174.231 174.700 0.256 0.000 1.061 318 T CA -0.798 61.426 62.100 0.206 0.000 1.000 318 T CB 1.123 70.066 68.868 0.125 0.000 1.103 318 T HN 0.447 nan 8.240 nan 0.000 0.486 319 A N 3.057 126.040 122.820 0.271 0.000 2.425 319 A HA 0.664 4.984 4.320 -0.001 0.000 0.249 319 A C -0.301 177.489 177.584 0.345 0.000 1.084 319 A CA -0.442 51.750 52.037 0.257 0.000 0.781 319 A CB -0.578 18.607 19.000 0.308 0.000 1.019 319 A HN 1.112 nan 8.150 nan 0.000 0.490 320 F N 0.377 120.476 119.950 0.248 0.000 2.613 320 F HA 0.721 5.248 4.527 -0.001 0.000 0.310 320 F C -1.384 174.496 175.800 0.133 0.000 1.085 320 F CA -1.659 56.503 58.000 0.269 0.000 0.945 320 F CB 1.382 40.647 39.000 0.440 0.000 1.298 320 F HN 0.457 nan 8.300 nan 0.000 0.455 321 L N 2.150 123.494 121.223 0.202 0.000 2.341 321 L HA 0.781 5.120 4.340 -0.001 0.000 0.278 321 L C -0.661 176.222 176.870 0.022 0.000 1.005 321 L CA 0.016 54.845 54.840 -0.018 0.000 0.818 321 L CB 1.784 43.763 42.059 -0.133 0.000 1.259 321 L HN 1.004 nan 8.230 nan 0.000 0.418 322 T N 5.719 120.291 114.554 0.031 0.000 2.861 322 T HA 0.632 4.982 4.350 -0.001 0.000 0.287 322 T C -1.062 173.597 174.700 -0.068 0.000 1.003 322 T CA -0.579 61.535 62.100 0.025 0.000 0.977 322 T CB 0.667 69.700 68.868 0.275 0.000 0.996 322 T HN 0.544 nan 8.240 nan 0.000 0.448 323 L N 5.547 126.718 121.223 -0.086 0.000 2.334 323 L HA 0.772 5.111 4.340 -0.001 0.000 0.276 323 L C 0.076 176.906 176.870 -0.066 0.000 1.014 323 L CA -1.180 53.544 54.840 -0.194 0.000 0.815 323 L CB 1.626 43.428 42.059 -0.428 0.000 1.268 323 L HN 0.687 nan 8.230 nan 0.000 0.428 324 R N 3.217 123.571 120.500 -0.243 0.000 2.698 324 R HA 0.600 4.939 4.340 -0.001 0.000 0.275 324 R C -1.743 174.267 176.300 -0.483 0.000 1.001 324 R CA -0.856 55.067 56.100 -0.294 0.000 0.896 324 R CB 1.702 31.661 30.300 -0.569 0.000 1.218 324 R HN 0.497 nan 8.270 nan 0.000 0.462 325 L N 1.732 122.787 121.223 -0.279 0.000 2.289 325 L HA 0.441 4.780 4.340 -0.001 0.000 0.285 325 L C -0.547 176.108 176.870 -0.359 0.000 1.049 325 L CA -0.693 54.018 54.840 -0.215 0.000 0.804 325 L CB 0.941 43.071 42.059 0.118 0.000 1.195 325 L HN 0.558 nan 8.230 nan 0.000 0.428 326 W N 3.019 124.414 121.300 0.157 0.000 2.228 326 W HA 0.261 4.920 4.660 -0.001 0.000 0.364 326 W C 0.458 177.051 176.519 0.123 0.000 0.917 326 W CA -0.562 56.876 57.345 0.155 0.000 1.513 326 W CB -0.059 29.549 29.460 0.247 0.000 1.494 326 W HN 0.424 nan 8.180 nan 0.000 0.346 327 H N 5.473 124.608 119.070 0.108 0.000 2.819 327 H HA 0.105 4.660 4.556 -0.001 0.000 0.303 327 H C -1.957 173.325 175.328 -0.076 0.000 1.058 327 H CA -1.729 54.282 56.048 -0.061 0.000 1.471 327 H CB 1.315 31.012 29.762 -0.109 0.000 1.480 327 H HN 0.060 nan 8.280 nan 0.000 0.517 328 P HA 0.022 nan 4.420 nan 0.000 0.276 328 P C 0.273 177.324 177.300 -0.415 0.000 1.253 328 P CA 0.037 62.864 63.100 -0.454 0.000 0.766 328 P CB 1.216 32.495 31.700 -0.702 0.000 0.845 329 L N 2.034 123.181 121.223 -0.126 0.000 2.577 329 L HA 0.414 4.753 4.340 -0.001 0.000 0.225 329 L C 1.259 178.069 176.870 -0.101 0.000 1.053 329 L CA 0.560 55.339 54.840 -0.102 0.000 0.866 329 L CB 0.270 42.295 42.059 -0.057 0.000 1.132 329 L HN 0.554 nan 8.230 nan 0.000 0.486 330 G N -1.476 107.177 108.800 -0.246 0.000 2.430 330 G HA2 0.213 4.172 3.960 -0.001 0.000 0.300 330 G HA3 0.213 4.172 3.960 -0.001 0.000 0.300 330 G C -2.546 171.905 174.900 -0.748 0.000 1.330 330 G CA -0.291 44.392 45.100 -0.695 0.000 0.813 330 G HN -0.377 nan 8.290 nan 0.000 0.487 331 P HA -0.012 nan 4.420 nan 0.000 0.218 331 P C 0.402 177.683 177.300 -0.031 0.000 1.148 331 P CA 1.886 64.908 63.100 -0.130 0.000 0.822 331 P CB 0.135 31.819 31.700 -0.026 0.000 0.784 332 D N -2.201 118.164 120.400 -0.058 0.000 2.571 332 D HA 0.196 4.835 4.640 -0.001 0.000 0.239 332 D C 0.152 176.460 176.300 0.013 0.000 1.267 332 D CA -0.391 53.607 54.000 -0.004 0.000 0.823 332 D CB 0.075 40.876 40.800 0.002 0.000 1.056 332 D HN 0.083 nan 8.370 nan 0.000 0.494 333 K N 0.608 121.013 120.400 0.009 0.000 2.543 333 K HA 0.544 4.863 4.320 -0.001 0.000 0.255 333 K C -1.431 175.203 176.600 0.057 0.000 0.934 333 K CA -0.655 55.650 56.287 0.029 0.000 0.810 333 K CB 2.023 34.521 32.500 -0.002 0.000 1.315 333 K HN 0.182 nan 8.250 nan 0.000 0.433 334 M N 0.427 120.075 119.600 0.080 0.000 2.618 334 M HA 0.514 4.993 4.480 -0.001 0.000 0.281 334 M C -1.442 174.885 176.300 0.045 0.000 1.267 334 M CA -0.788 54.568 55.300 0.093 0.000 0.845 334 M CB 2.251 34.975 32.600 0.206 0.000 1.732 334 M HN 0.479 nan 8.290 nan 0.000 0.461 335 E N 1.513 121.738 120.200 0.043 0.000 2.165 335 E HA 0.551 4.900 4.350 -0.001 0.000 0.266 335 E C -1.668 174.881 176.600 -0.085 0.000 0.889 335 E CA -0.860 55.518 56.400 -0.037 0.000 0.756 335 E CB 1.898 31.603 29.700 0.008 0.000 1.131 335 E HN 0.654 nan 8.360 nan 0.000 0.411 336 V N 5.812 125.504 119.914 -0.370 0.000 2.583 336 V HA 0.222 4.342 4.120 -0.001 0.000 0.287 336 V C 0.347 176.217 176.094 -0.374 0.000 1.051 336 V CA 0.076 62.095 62.300 -0.468 0.000 1.010 336 V CB 1.062 32.266 31.823 -1.032 0.000 0.988 336 V HN 0.768 nan 8.190 nan 0.000 0.478 337 M N 4.242 123.708 119.600 -0.223 0.000 2.043 337 M HA 0.346 4.825 4.480 -0.001 0.000 0.322 337 M C -0.329 175.870 176.300 -0.168 0.000 0.962 337 M CA 0.052 55.246 55.300 -0.176 0.000 0.927 337 M CB 1.634 34.180 32.600 -0.090 0.000 1.466 337 M HN 0.582 nan 8.290 nan 0.000 0.412 338 S N 3.650 119.309 115.700 -0.069 0.000 2.438 338 S HA 0.694 5.163 4.470 -0.001 0.000 0.316 338 S C -1.107 173.512 174.600 0.033 0.000 1.084 338 S CA -0.525 57.752 58.200 0.129 0.000 1.107 338 S CB 0.345 63.830 63.200 0.475 0.000 0.981 338 S HN 0.458 nan 8.310 nan 0.000 0.466 339 F N 4.320 124.310 119.950 0.068 0.000 2.421 339 F HA 0.525 5.051 4.527 -0.001 0.000 0.337 339 F C -0.120 175.608 175.800 -0.119 0.000 1.105 339 F CA -1.059 56.943 58.000 0.005 0.000 1.049 339 F CB 1.019 39.995 39.000 -0.039 0.000 1.139 339 F HN 0.568 nan 8.300 nan 0.000 0.479 340 F N 4.306 124.157 119.950 -0.165 0.000 2.420 340 F HA 0.757 5.284 4.527 -0.001 0.000 0.342 340 F C -1.643 174.060 175.800 -0.161 0.000 1.113 340 F CA -0.917 56.847 58.000 -0.393 0.000 1.059 340 F CB 0.702 39.356 39.000 -0.577 0.000 1.128 340 F HN 0.251 nan 8.300 nan 0.000 0.475 341 L N 6.446 127.076 121.223 -0.987 0.000 2.354 341 L HA 0.844 5.183 4.340 -0.001 0.000 0.264 341 L C -0.929 175.382 176.870 -0.931 0.000 1.008 341 L CA -0.969 53.400 54.840 -0.785 0.000 0.819 341 L CB 1.938 43.701 42.059 -0.492 0.000 1.339 341 L HN 0.565 nan 8.230 nan 0.000 0.420 342 V N 0.477 120.058 119.914 -0.555 0.000 3.120 342 V HA 0.465 4.584 4.120 -0.001 0.000 0.303 342 V C -1.122 174.880 176.094 -0.153 0.000 1.238 342 V CA -0.615 61.514 62.300 -0.285 0.000 1.008 342 V CB 2.588 34.326 31.823 -0.143 0.000 1.064 342 V HN 0.785 nan 8.190 nan 0.000 0.434 343 E N 3.016 123.167 120.200 -0.081 0.000 2.415 343 E HA 0.157 4.506 4.350 -0.001 0.000 0.263 343 E C 0.817 177.376 176.600 -0.068 0.000 0.995 343 E CA 0.291 56.639 56.400 -0.087 0.000 0.915 343 E CB 0.694 30.335 29.700 -0.098 0.000 0.951 343 E HN 0.528 nan 8.360 nan 0.000 0.449 344 K N 1.892 122.252 120.400 -0.067 0.000 2.113 344 K HA -0.176 4.143 4.320 -0.001 0.000 0.208 344 K C 0.440 177.014 176.600 -0.042 0.000 1.047 344 K CA 1.325 57.583 56.287 -0.047 0.000 0.928 344 K CB 0.107 32.584 32.500 -0.040 0.000 0.716 344 K HN 0.409 nan 8.250 nan 0.000 0.446 345 D N 0.006 120.372 120.400 -0.057 0.000 2.328 345 D HA 0.096 4.736 4.640 -0.001 0.000 0.221 345 D C -0.126 176.125 176.300 -0.082 0.000 1.072 345 D CA 0.081 54.045 54.000 -0.059 0.000 0.850 345 D CB 0.122 40.885 40.800 -0.061 0.000 0.922 345 D HN 0.149 nan 8.370 nan 0.000 0.516 346 A N 1.825 124.587 122.820 -0.098 0.000 2.483 346 A HA 0.316 4.636 4.320 -0.001 0.000 0.238 346 A C -2.136 175.370 177.584 -0.129 0.000 1.070 346 A CA -0.749 51.194 52.037 -0.157 0.000 0.770 346 A CB -0.081 18.854 19.000 -0.108 0.000 1.008 346 A HN -0.054 nan 8.150 nan 0.000 0.497 347 P HA 0.118 nan 4.420 nan 0.000 0.269 347 P C -0.072 177.117 177.300 -0.186 0.000 1.215 347 P CA -0.211 62.786 63.100 -0.172 0.000 0.780 347 P CB 0.516 32.079 31.700 -0.227 0.000 0.898 348 D N 0.937 121.327 120.400 -0.016 0.000 2.178 348 D HA -0.144 4.496 4.640 -0.001 0.000 0.201 348 D C 1.812 178.168 176.300 0.093 0.000 0.980 348 D CA 1.146 55.175 54.000 0.048 0.000 0.842 348 D CB -0.465 40.392 40.800 0.094 0.000 0.948 348 D HN 0.602 nan 8.370 nan 0.000 0.472 349 W N 0.434 121.820 121.300 0.142 0.000 2.338 349 W HA -0.205 4.454 4.660 -0.001 0.000 0.304 349 W C 1.910 178.539 176.519 0.183 0.000 1.212 349 W CA 0.233 57.662 57.345 0.139 0.000 1.264 349 W CB -1.475 28.059 29.460 0.124 0.000 1.142 349 W HN -0.051 nan 8.180 nan 0.000 0.512 350 F N 2.723 122.169 119.950 -0.839 0.000 2.186 350 F HA -0.066 4.460 4.527 -0.001 0.000 0.299 350 F C 2.555 178.258 175.800 -0.162 0.000 1.090 350 F CA 2.285 59.844 58.000 -0.735 0.000 1.307 350 F CB -0.322 38.009 39.000 -1.114 0.000 1.019 350 F HN -0.283 nan 8.300 nan 0.000 0.489 351 K N -0.093 120.322 120.400 0.024 0.000 2.032 351 K HA -0.250 4.069 4.320 -0.001 0.000 0.209 351 K C 1.804 178.475 176.600 0.118 0.000 1.048 351 K CA 1.967 58.327 56.287 0.121 0.000 0.927 351 K CB -0.535 32.039 32.500 0.123 0.000 0.712 351 K HN 0.277 nan 8.250 nan 0.000 0.441 352 D N 0.768 121.229 120.400 0.103 0.000 2.097 352 D HA -0.157 4.482 4.640 -0.001 0.000 0.195 352 D C 1.871 178.241 176.300 0.116 0.000 0.989 352 D CA 1.184 55.280 54.000 0.160 0.000 0.827 352 D CB 0.164 41.062 40.800 0.163 0.000 0.966 352 D HN 0.060 nan 8.370 nan 0.000 0.456 353 E N -0.026 120.205 120.200 0.051 0.000 2.077 353 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 353 E C 2.087 178.634 176.600 -0.088 0.000 0.989 353 E CA 0.802 57.204 56.400 0.002 0.000 0.800 353 E CB -0.666 29.076 29.700 0.071 0.000 0.746 353 E HN 0.219 nan 8.360 nan 0.000 0.452 354 S N -0.129 115.448 115.700 -0.205 0.000 2.383 354 S HA -0.168 4.301 4.470 -0.001 0.000 0.227 354 S C 2.013 176.648 174.600 0.059 0.000 1.026 354 S CA 0.939 59.108 58.200 -0.051 0.000 0.981 354 S CB -0.330 62.795 63.200 -0.125 0.000 0.818 354 S HN 0.364 nan 8.310 nan 0.000 0.472 355 Y N 2.511 122.611 120.300 -0.332 0.000 2.128 355 Y HA -0.078 4.471 4.550 -0.001 0.000 0.284 355 Y C 2.013 177.669 175.900 -0.406 0.000 1.154 355 Y CA 1.953 59.536 58.100 -0.861 0.000 1.149 355 Y CB -0.486 37.609 38.460 -0.608 0.000 0.976 355 Y HN 0.121 nan 8.280 nan 0.000 0.505 356 K N 0.124 120.220 120.400 -0.506 0.000 2.097 356 K HA -0.081 4.238 4.320 -0.001 0.000 0.205 356 K C 2.364 178.774 176.600 -0.317 0.000 1.050 356 K CA 1.272 57.254 56.287 -0.508 0.000 0.938 356 K CB -0.746 31.586 32.500 -0.280 0.000 0.718 356 K HN 0.317 nan 8.250 nan 0.000 0.442 357 S N 0.884 116.483 115.700 -0.168 0.000 2.356 357 S HA -0.175 4.294 4.470 -0.001 0.000 0.223 357 S C 1.835 176.217 174.600 -0.364 0.000 1.032 357 S CA 1.269 59.434 58.200 -0.058 0.000 1.005 357 S CB -0.438 62.889 63.200 0.211 0.000 0.867 357 S HN 0.394 nan 8.310 nan 0.000 0.449 358 Y N 1.917 121.707 120.300 -0.851 0.000 2.128 358 Y HA -0.130 4.419 4.550 -0.001 0.000 0.284 358 Y C 2.050 177.628 175.900 -0.537 0.000 1.154 358 Y CA 1.331 58.673 58.100 -1.262 0.000 1.149 358 Y CB -0.600 37.433 38.460 -0.712 0.000 0.976 358 Y HN 0.191 nan 8.280 nan 0.000 0.505 359 L N 0.529 121.340 121.223 -0.688 0.000 2.109 359 L HA -0.057 4.282 4.340 -0.001 0.000 0.207 359 L C 2.013 178.592 176.870 -0.486 0.000 1.086 359 L CA 1.640 56.062 54.840 -0.697 0.000 0.760 359 L CB -0.459 41.229 42.059 -0.618 0.000 0.910 359 L HN 0.050 nan 8.230 nan 0.000 0.437 360 R N -1.400 118.890 120.500 -0.350 0.000 2.276 360 R HA 0.076 4.415 4.340 -0.001 0.000 0.196 360 R C 1.897 178.124 176.300 -0.121 0.000 0.961 360 R CA 1.092 57.070 56.100 -0.203 0.000 1.024 360 R CB -0.432 29.790 30.300 -0.130 0.000 0.940 360 R HN 0.620 nan 8.270 nan 0.000 0.480 361 T N -3.549 110.928 114.554 -0.129 0.000 3.071 361 T HA 0.284 4.633 4.350 -0.001 0.000 0.239 361 T C 0.465 175.020 174.700 -0.242 0.000 0.997 361 T CA 0.072 62.178 62.100 0.011 0.000 1.134 361 T CB 0.035 69.001 68.868 0.164 0.000 0.928 361 T HN -0.113 nan 8.240 nan 0.000 0.453 362 F N 1.129 120.978 119.950 -0.168 0.000 2.671 362 F HA 0.687 5.213 4.527 -0.001 0.000 0.373 362 F C 1.335 176.958 175.800 -0.296 0.000 1.122 362 F CA -0.024 57.956 58.000 -0.033 0.000 1.082 362 F CB 1.106 40.280 39.000 0.291 0.000 1.399 362 F HN 0.650 nan 8.300 nan 0.000 0.509 363 G N 0.481 109.404 108.800 0.205 0.000 2.782 363 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.228 363 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.228 363 G C 0.451 175.189 174.900 -0.270 0.000 1.372 363 G CA -0.149 44.976 45.100 0.042 0.000 0.862 363 G HN 0.915 nan 8.290 nan 0.000 0.547 364 I N 0.519 120.636 120.570 -0.755 0.000 2.361 364 I HA -0.087 4.082 4.170 -0.001 0.000 0.251 364 I C 2.448 178.227 176.117 -0.564 0.000 1.133 364 I CA 2.552 63.140 61.300 -1.185 0.000 1.413 364 I CB -0.081 37.123 38.000 -1.326 0.000 1.073 364 I HN 0.819 nan 8.210 nan 0.000 0.424 365 S N -0.632 114.841 115.700 -0.377 0.000 2.559 365 S HA 0.244 4.714 4.470 -0.001 0.000 0.226 365 S C 1.001 175.473 174.600 -0.213 0.000 1.000 365 S CA -0.110 57.935 58.200 -0.258 0.000 0.948 365 S CB -0.148 62.923 63.200 -0.215 0.000 0.870 365 S HN 0.331 nan 8.310 nan 0.000 0.497 366 G N 0.580 109.246 108.800 -0.223 0.000 2.432 366 G HA2 0.425 4.385 3.960 -0.001 0.000 0.239 366 G HA3 0.425 4.385 3.960 -0.001 0.000 0.239 366 G C 0.970 175.781 174.900 -0.149 0.000 1.291 366 G CA -0.236 44.748 45.100 -0.193 0.000 0.863 366 G HN 0.380 nan 8.290 nan 0.000 0.560 367 G N 0.861 109.591 108.800 -0.115 0.000 2.471 367 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.219 367 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.219 367 G C 1.226 175.999 174.900 -0.212 0.000 1.125 367 G CA 0.539 45.553 45.100 -0.143 0.000 0.775 367 G HN 0.488 nan 8.290 nan 0.000 0.548 368 F N 0.260 119.969 119.950 -0.401 0.000 2.123 368 F HA 0.175 4.701 4.527 -0.001 0.000 0.289 368 F C 2.539 178.171 175.800 -0.279 0.000 1.099 368 F CA 1.233 58.901 58.000 -0.552 0.000 1.234 368 F CB -0.465 37.774 39.000 -1.269 0.000 1.034 368 F HN 0.166 nan 8.300 nan 0.000 0.479 369 E N 0.483 120.573 120.200 -0.183 0.000 2.153 369 E HA -0.251 4.099 4.350 -0.001 0.000 0.194 369 E C 2.175 178.806 176.600 0.052 0.000 0.988 369 E CA 1.268 57.704 56.400 0.061 0.000 0.811 369 E CB -0.184 29.675 29.700 0.266 0.000 0.746 369 E HN 0.588 nan 8.360 nan 0.000 0.466 370 Q N 0.077 119.863 119.800 -0.023 0.000 2.170 370 Q HA -0.211 4.129 4.340 -0.001 0.000 0.203 370 Q C 1.070 177.029 176.000 -0.068 0.000 0.976 370 Q CA 1.651 57.430 55.803 -0.039 0.000 0.858 370 Q CB -0.082 28.607 28.738 -0.081 0.000 0.907 370 Q HN 0.205 nan 8.270 nan 0.000 0.433 371 D N 1.352 121.703 120.400 -0.081 0.000 2.162 371 D HA -0.102 4.537 4.640 -0.001 0.000 0.203 371 D C 1.487 177.637 176.300 -0.250 0.000 0.967 371 D CA 0.945 54.862 54.000 -0.138 0.000 0.840 371 D CB -0.242 40.475 40.800 -0.139 0.000 0.972 371 D HN 0.283 nan 8.370 nan 0.000 0.482 372 D N 0.955 121.200 120.400 -0.259 0.000 2.116 372 D HA -0.172 4.467 4.640 -0.001 0.000 0.193 372 D C 1.999 177.596 176.300 -1.171 0.000 0.998 372 D CA 1.446 55.009 54.000 -0.729 0.000 0.836 372 D CB -0.138 40.329 40.800 -0.554 0.000 0.951 372 D HN 0.142 nan 8.370 nan 0.000 0.449 373 A N 0.950 123.435 122.820 -0.559 0.000 1.883 373 A HA -0.237 4.083 4.320 -0.001 0.000 0.217 373 A C 2.154 179.648 177.584 -0.149 0.000 1.186 373 A CA 2.093 53.999 52.037 -0.219 0.000 0.624 373 A CB -0.595 18.495 19.000 0.150 0.000 0.822 373 A HN 0.198 nan 8.150 nan 0.000 0.444 374 E N 0.668 120.778 120.200 -0.151 0.000 2.058 374 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 374 E C 1.760 178.290 176.600 -0.117 0.000 0.997 374 E CA 1.877 58.219 56.400 -0.095 0.000 0.801 374 E CB -0.290 29.355 29.700 -0.092 0.000 0.746 374 E HN 0.569 nan 8.360 nan 0.000 0.450 375 N N -0.049 118.512 118.700 -0.232 0.000 2.104 375 N HA -0.162 4.577 4.740 -0.001 0.000 0.190 375 N C 1.447 176.946 175.510 -0.019 0.000 1.024 375 N CA 1.470 54.416 53.050 -0.174 0.000 0.853 375 N CB -0.539 37.798 38.487 -0.250 0.000 1.008 375 N HN 0.381 nan 8.380 nan 0.000 0.424 376 W N 2.425 123.711 121.300 -0.024 0.000 2.388 376 W HA 0.003 4.662 4.660 -0.002 0.000 0.294 376 W C 2.204 178.708 176.519 -0.025 0.000 1.212 376 W CA 0.512 57.830 57.345 -0.046 0.000 1.271 376 W CB -0.860 28.562 29.460 -0.063 0.000 1.126 376 W HN 0.290 nan 8.180 nan 0.000 0.535 377 R N 0.454 121.064 120.500 0.183 0.000 2.092 377 R HA -0.091 4.248 4.340 -0.001 0.000 0.231 377 R C 2.177 178.520 176.300 0.072 0.000 1.119 377 R CA 1.745 57.916 56.100 0.119 0.000 0.970 377 R CB -1.179 29.182 30.300 0.101 0.000 0.864 377 R HN -0.020 nan 8.270 nan 0.000 0.440 378 S N 1.224 116.953 115.700 0.049 0.000 2.348 378 S HA -0.095 4.374 4.470 -0.001 0.000 0.221 378 S C 2.070 176.687 174.600 0.029 0.000 1.033 378 S CA 1.179 59.394 58.200 0.026 0.000 1.010 378 S CB -0.236 62.965 63.200 0.001 0.000 0.891 378 S HN 0.393 nan 8.310 nan 0.000 0.442 379 I N 1.104 121.700 120.570 0.042 0.000 2.163 379 I HA -0.193 3.976 4.170 -0.001 0.000 0.243 379 I C 2.662 178.792 176.117 0.021 0.000 1.085 379 I CA 1.668 62.985 61.300 0.028 0.000 1.347 379 I CB -0.948 37.077 38.000 0.042 0.000 1.044 379 I HN 0.342 nan 8.210 nan 0.000 0.408 380 T N 0.190 114.766 114.554 0.036 0.000 2.720 380 T HA -0.239 4.110 4.350 -0.001 0.000 0.268 380 T C 2.000 176.713 174.700 0.022 0.000 1.037 380 T CA 1.570 63.684 62.100 0.022 0.000 1.144 380 T CB -0.303 68.588 68.868 0.039 0.000 0.864 380 T HN 0.317 nan 8.240 nan 0.000 0.444 381 R N 0.280 120.797 120.500 0.029 0.000 2.080 381 R HA -0.054 4.286 4.340 -0.001 0.000 0.236 381 R C 2.408 178.722 176.300 0.024 0.000 1.137 381 R CA 1.401 57.516 56.100 0.026 0.000 0.943 381 R CB -0.741 29.575 30.300 0.026 0.000 0.846 381 R HN 0.238 nan 8.270 nan 0.000 0.431 382 V N 0.640 120.567 119.914 0.021 0.000 2.809 382 V HA -0.106 4.014 4.120 -0.001 0.000 0.256 382 V C 1.710 177.816 176.094 0.021 0.000 1.080 382 V CA 1.123 63.437 62.300 0.023 0.000 1.102 382 V CB -0.008 31.827 31.823 0.020 0.000 0.705 382 V HN 0.384 nan 8.190 nan 0.000 0.475 383 M N -0.088 119.519 119.600 0.011 0.000 2.659 383 M HA 0.145 4.624 4.480 -0.001 0.000 0.243 383 M C 1.961 178.269 176.300 0.013 0.000 1.111 383 M CA 0.928 56.230 55.300 0.003 0.000 1.070 383 M CB -1.348 31.244 32.600 -0.014 0.000 1.525 383 M HN 0.394 nan 8.290 nan 0.000 0.517 384 G N -0.168 108.645 108.800 0.023 0.000 2.813 384 G HA2 0.157 4.117 3.960 -0.001 0.000 0.209 384 G HA3 0.157 4.117 3.960 -0.001 0.000 0.209 384 G C 0.813 175.737 174.900 0.040 0.000 1.150 384 G CA 0.097 45.215 45.100 0.031 0.000 0.785 384 G HN 0.530 nan 8.290 nan 0.000 0.535 385 G N 0.072 108.900 108.800 0.047 0.000 2.403 385 G HA2 0.359 4.318 3.960 -0.001 0.000 0.259 385 G HA3 0.359 4.318 3.960 -0.001 0.000 0.259 385 G C 0.949 175.897 174.900 0.079 0.000 1.244 385 G CA 0.201 45.343 45.100 0.070 0.000 0.849 385 G HN 0.424 nan 8.290 nan 0.000 0.532 386 Q N 2.142 121.999 119.800 0.095 0.000 2.124 386 Q HA -0.190 4.149 4.340 -0.001 0.000 0.202 386 Q C 1.741 177.821 176.000 0.134 0.000 0.977 386 Q CA 1.215 57.076 55.803 0.097 0.000 0.850 386 Q CB -0.264 28.530 28.738 0.093 0.000 0.901 386 Q HN 0.537 nan 8.270 nan 0.000 0.429 387 F N 1.678 121.636 119.950 0.014 0.000 2.163 387 F HA 0.108 4.634 4.527 -0.002 0.000 0.297 387 F C 2.349 178.156 175.800 0.012 0.000 1.094 387 F CA 1.027 59.035 58.000 0.013 0.000 1.290 387 F CB -0.536 38.470 39.000 0.009 0.000 1.017 387 F HN 0.165 nan 8.300 nan 0.000 0.483 388 A N 0.264 123.087 122.820 0.006 0.000 1.948 388 A HA -0.256 4.064 4.320 -0.001 0.000 0.220 388 A C 2.230 179.736 177.584 -0.131 0.000 1.177 388 A CA 1.978 53.959 52.037 -0.093 0.000 0.636 388 A CB -0.760 18.245 19.000 0.009 0.000 0.815 388 A HN 0.462 nan 8.150 nan 0.000 0.449 389 K N -0.685 119.673 120.400 -0.069 0.000 2.365 389 K HA -0.065 4.254 4.320 -0.001 0.000 0.199 389 K C 1.790 178.349 176.600 -0.068 0.000 1.045 389 K CA 1.382 57.643 56.287 -0.043 0.000 0.962 389 K CB -0.154 32.349 32.500 0.003 0.000 0.759 389 K HN 0.747 nan 8.250 nan 0.000 0.469 390 T N -2.453 112.021 114.554 -0.135 0.000 3.100 390 T HA 0.090 4.439 4.350 -0.001 0.000 0.253 390 T C 1.016 175.617 174.700 -0.164 0.000 1.118 390 T CA -0.056 61.964 62.100 -0.133 0.000 1.058 390 T CB 0.266 69.048 68.868 -0.143 0.000 0.953 390 T HN 0.089 nan 8.240 nan 0.000 0.515 391 G N 1.417 110.095 108.800 -0.203 0.000 2.525 391 G HA2 0.550 4.509 3.960 -0.001 0.000 0.287 391 G HA3 0.550 4.509 3.960 -0.001 0.000 0.287 391 G C -0.590 174.263 174.900 -0.078 0.000 1.350 391 G CA -0.718 44.286 45.100 -0.160 0.000 1.039 391 G HN 0.501 nan 8.290 nan 0.000 0.513 392 E N -0.741 119.423 120.200 -0.060 0.000 2.277 392 E HA 0.441 4.791 4.350 -0.001 0.000 0.266 392 E C -1.085 175.494 176.600 -0.034 0.000 0.901 392 E CA -0.821 55.568 56.400 -0.019 0.000 0.782 392 E CB 1.746 31.450 29.700 0.007 0.000 1.228 392 E HN 0.300 nan 8.360 nan 0.000 0.424 393 L N 1.822 123.038 121.223 -0.012 0.000 2.350 393 L HA 0.317 4.657 4.340 -0.001 0.000 0.275 393 L C 0.665 177.459 176.870 -0.127 0.000 1.099 393 L CA -0.786 53.996 54.840 -0.097 0.000 0.808 393 L CB 0.651 42.673 42.059 -0.061 0.000 1.149 393 L HN 0.496 nan 8.230 nan 0.000 0.442 394 N N 2.157 120.708 118.700 -0.249 0.000 2.439 394 N HA 0.126 4.865 4.740 -0.001 0.000 0.249 394 N C -0.850 174.477 175.510 -0.306 0.000 1.003 394 N CA -0.159 52.794 53.050 -0.162 0.000 0.942 394 N CB 0.609 39.036 38.487 -0.100 0.000 1.115 394 N HN 0.463 nan 8.380 nan 0.000 0.505 395 Y N 1.798 122.137 120.300 0.065 0.000 2.751 395 Y HA 0.218 4.767 4.550 -0.001 0.000 0.289 395 Y C 1.212 177.227 175.900 0.191 0.000 1.110 395 Y CA -0.290 57.856 58.100 0.078 0.000 1.251 395 Y CB 0.640 39.117 38.460 0.029 0.000 1.178 395 Y HN 0.493 nan 8.280 nan 0.000 0.540 396 Q N 0.336 120.281 119.800 0.242 0.000 2.415 396 Q HA 0.053 4.392 4.340 -0.001 0.000 0.206 396 Q C 0.660 176.750 176.000 0.150 0.000 0.946 396 Q CA 0.011 55.958 55.803 0.241 0.000 0.951 396 Q CB 0.322 29.084 28.738 0.039 0.000 1.026 396 Q HN 0.504 nan 8.270 nan 0.000 0.510 397 M N 0.601 120.276 119.600 0.125 0.000 2.474 397 M HA 0.019 4.498 4.480 -0.001 0.000 0.352 397 M C 0.492 176.842 176.300 0.083 0.000 1.690 397 M CA 1.281 56.578 55.300 -0.004 0.000 1.112 397 M CB -0.080 32.455 32.600 -0.108 0.000 2.062 397 M HN 0.480 nan 8.290 nan 0.000 0.461 398 G N 3.847 112.630 108.800 -0.027 0.000 2.195 398 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.224 398 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.224 398 G C 0.218 175.010 174.900 -0.180 0.000 0.990 398 G CA -0.036 45.048 45.100 -0.027 0.000 0.639 398 G HN 0.692 nan 8.290 nan 0.000 0.514 399 R N 0.790 120.987 120.500 -0.505 0.000 2.504 399 R HA 0.386 4.725 4.340 -0.001 0.000 0.291 399 R C 1.696 177.646 176.300 -0.583 0.000 0.974 399 R CA 1.690 57.078 56.100 -1.187 0.000 1.077 399 R CB -0.297 29.313 30.300 -1.151 0.000 0.926 399 R HN 1.515 nan 8.270 nan 0.000 0.407 400 G N 2.074 110.571 108.800 -0.505 0.000 2.184 400 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.264 400 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.264 400 G C 0.292 175.099 174.900 -0.155 0.000 0.975 400 G CA 0.318 45.260 45.100 -0.262 0.000 0.642 400 G HN 0.511 nan 8.290 nan 0.000 0.536 401 V N -0.197 119.633 119.914 -0.139 0.000 3.159 401 V HA 0.368 4.487 4.120 -0.001 0.000 0.234 401 V C 1.524 177.611 176.094 -0.011 0.000 1.313 401 V CA 0.237 62.496 62.300 -0.068 0.000 1.271 401 V CB -0.003 31.772 31.823 -0.080 0.000 1.053 401 V HN 0.274 nan 8.190 nan 0.000 0.476 402 L N 2.559 123.784 121.223 0.004 0.000 2.513 402 L HA 0.149 4.488 4.340 -0.001 0.000 0.272 402 L C 0.050 177.032 176.870 0.187 0.000 1.187 402 L CA 0.998 55.859 54.840 0.035 0.000 0.895 402 L CB 0.020 41.985 42.059 -0.157 0.000 1.147 402 L HN 0.419 nan 8.230 nan 0.000 0.483 403 E N 4.850 125.208 120.200 0.263 0.000 2.234 403 E HA 0.370 4.719 4.350 -0.001 0.000 0.266 403 E C -2.390 174.391 176.600 0.302 0.000 0.877 403 E CA -2.145 54.415 56.400 0.267 0.000 0.758 403 E CB 1.838 31.619 29.700 0.135 0.000 1.170 403 E HN 0.326 nan 8.360 nan 0.000 0.415 404 P HA -0.094 nan 4.420 nan 0.000 0.265 404 P C -0.576 176.681 177.300 -0.072 0.000 1.187 404 P CA 0.120 63.095 63.100 -0.209 0.000 0.766 404 P CB 0.444 32.029 31.700 -0.192 0.000 0.820 405 D N 3.768 124.103 120.400 -0.109 0.000 2.339 405 D HA 0.051 4.690 4.640 -0.001 0.000 0.256 405 D C -1.196 175.130 176.300 0.042 0.000 1.214 405 D CA -1.973 52.031 54.000 0.007 0.000 0.877 405 D CB 0.496 41.310 40.800 0.023 0.000 1.111 405 D HN 0.216 nan 8.370 nan 0.000 0.478 406 P HA -0.025 nan 4.420 nan 0.000 0.225 406 P C 0.372 177.713 177.300 0.067 0.000 1.156 406 P CA 0.435 63.562 63.100 0.045 0.000 0.787 406 P CB 0.538 32.259 31.700 0.035 0.000 0.802 407 N N -1.506 117.255 118.700 0.102 0.000 2.336 407 N HA -0.024 4.715 4.740 -0.001 0.000 0.189 407 N C 0.320 175.927 175.510 0.162 0.000 1.113 407 N CA -0.048 53.066 53.050 0.106 0.000 0.858 407 N CB -0.046 38.502 38.487 0.102 0.000 0.970 407 N HN 0.345 nan 8.380 nan 0.000 0.471 408 W N 3.127 124.419 121.300 -0.013 0.000 2.253 408 W HA -0.005 4.655 4.660 -0.001 0.000 0.322 408 W C 0.789 177.294 176.519 -0.023 0.000 1.342 408 W CA 0.261 57.602 57.345 -0.005 0.000 1.218 408 W CB 0.826 30.275 29.460 -0.019 0.000 1.205 408 W HN -0.002 nan 8.180 nan 0.000 0.551 409 T N 1.816 115.966 114.554 -0.674 0.000 3.081 409 T HA 0.196 4.545 4.350 -0.001 0.000 0.250 409 T C 0.744 175.085 174.700 -0.599 0.000 1.100 409 T CA 0.199 62.001 62.100 -0.497 0.000 1.038 409 T CB 0.419 69.062 68.868 -0.375 0.000 0.962 409 T HN 0.371 nan 8.240 nan 0.000 0.516 410 G N 2.451 110.713 108.800 -0.896 0.000 2.488 410 G HA2 0.635 4.594 3.960 -0.001 0.000 0.318 410 G HA3 0.635 4.594 3.960 -0.001 0.000 0.318 410 G C -2.660 172.058 174.900 -0.303 0.000 1.188 410 G CA -1.728 42.905 45.100 -0.778 0.000 0.944 410 G HN 0.137 nan 8.290 nan 0.000 0.495 411 P HA 0.542 nan 4.420 nan 0.000 0.277 411 P C 0.444 177.802 177.300 0.097 0.000 1.271 411 P CA 0.672 63.683 63.100 -0.148 0.000 0.795 411 P CB 1.093 32.657 31.700 -0.227 0.000 1.101 412 G N -0.565 108.236 108.800 0.003 0.000 2.655 412 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.680 412 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.680 412 G C -1.165 173.620 174.900 -0.191 0.000 1.302 412 G CA -0.560 44.497 45.100 -0.072 0.000 0.872 412 G HN 0.760 nan 8.290 nan 0.000 0.540 413 E N 0.137 120.087 120.200 -0.417 0.000 2.115 413 E HA 0.601 4.950 4.350 -0.001 0.000 0.282 413 E C 0.228 176.519 176.600 -0.516 0.000 0.987 413 E CA -0.133 55.962 56.400 -0.507 0.000 0.797 413 E CB 0.692 29.983 29.700 -0.681 0.000 1.086 413 E HN 1.264 nan 8.360 nan 0.000 0.397 414 A N 4.859 127.359 122.820 -0.534 0.000 2.355 414 A HA 0.570 4.890 4.320 -0.001 0.000 0.317 414 A C -1.739 175.458 177.584 -0.645 0.000 1.094 414 A CA -0.531 51.182 52.037 -0.541 0.000 0.764 414 A CB 0.630 19.267 19.000 -0.605 0.000 1.230 414 A HN 0.655 nan 8.150 nan 0.000 0.448 415 Y N 2.101 122.306 120.300 -0.157 0.000 2.446 415 Y HA 0.480 5.029 4.550 -0.001 0.000 0.345 415 Y C -1.772 174.047 175.900 -0.136 0.000 0.984 415 Y CA -2.239 55.810 58.100 -0.085 0.000 1.058 415 Y CB 2.474 40.927 38.460 -0.013 0.000 1.220 415 Y HN 0.547 nan 8.280 nan 0.000 0.455 416 P HA 0.074 nan 4.420 nan 0.000 0.243 416 P C -0.968 176.314 177.300 -0.030 0.000 1.668 416 P CA 0.589 63.684 63.100 -0.010 0.000 0.898 416 P CB -0.170 31.550 31.700 0.033 0.000 1.637 417 L N -4.273 116.927 121.223 -0.037 0.000 2.720 417 L HA 0.658 4.997 4.340 -0.001 0.000 0.261 417 L C -0.780 176.040 176.870 -0.084 0.000 1.046 417 L CA -0.821 53.957 54.840 -0.103 0.000 0.886 417 L CB 1.412 43.400 42.059 -0.119 0.000 1.493 417 L HN -0.437 nan 8.230 nan 0.000 0.407 418 D N -0.851 119.447 120.400 -0.170 0.000 2.501 418 D HA 0.242 4.882 4.640 -0.001 0.000 0.224 418 D C -0.885 175.342 176.300 -0.121 0.000 1.202 418 D CA 0.088 54.052 54.000 -0.061 0.000 0.829 418 D CB 0.033 40.839 40.800 0.010 0.000 1.023 418 D HN 0.512 nan 8.370 nan 0.000 0.499 419 Y N 0.794 120.999 120.300 -0.159 0.000 2.751 419 Y HA 0.568 5.117 4.550 -0.001 0.000 0.333 419 Y C 0.412 176.132 175.900 -0.301 0.000 1.122 419 Y CA -0.794 57.183 58.100 -0.205 0.000 1.367 419 Y CB 0.655 38.982 38.460 -0.221 0.000 1.242 419 Y HN -0.016 nan 8.280 nan 0.000 0.505 420 A N 1.989 124.649 122.820 -0.267 0.000 2.599 420 A HA 0.593 4.913 4.320 -0.001 0.000 0.290 420 A C -0.394 176.970 177.584 -0.368 0.000 1.101 420 A CA -0.870 50.885 52.037 -0.469 0.000 0.674 420 A CB 1.510 20.018 19.000 -0.820 0.000 1.277 420 A HN 0.647 nan 8.150 nan 0.000 0.419 421 E N 0.035 120.130 120.200 -0.175 0.000 2.758 421 E HA 0.294 4.643 4.350 -0.001 0.000 0.215 421 E C 1.197 177.798 176.600 0.002 0.000 0.985 421 E CA 0.420 56.857 56.400 0.062 0.000 1.102 421 E CB 0.903 30.730 29.700 0.211 0.000 1.042 421 E HN 0.728 nan 8.360 nan 0.000 0.480 422 A N 1.218 124.005 122.820 -0.054 0.000 1.902 422 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 422 A C 1.824 179.372 177.584 -0.061 0.000 1.181 422 A CA 1.424 53.386 52.037 -0.125 0.000 0.623 422 A CB -0.238 18.734 19.000 -0.048 0.000 0.818 422 A HN 0.131 nan 8.150 nan 0.000 0.443 423 N N -0.017 118.834 118.700 0.251 0.000 2.084 423 N HA -0.161 4.578 4.740 -0.001 0.000 0.190 423 N C 1.805 177.310 175.510 -0.009 0.000 1.030 423 N CA 1.801 54.849 53.050 -0.003 0.000 0.849 423 N CB -0.557 37.839 38.487 -0.153 0.000 1.012 423 N HN 0.589 nan 8.380 nan 0.000 0.423 424 Q N 0.470 120.278 119.800 0.014 0.000 2.124 424 Q HA 0.041 4.380 4.340 -0.001 0.000 0.202 424 Q C 2.070 177.896 176.000 -0.290 0.000 0.977 424 Q CA 1.088 56.823 55.803 -0.114 0.000 0.850 424 Q CB -0.062 28.639 28.738 -0.062 0.000 0.901 424 Q HN 0.318 nan 8.270 nan 0.000 0.429 425 R N 0.059 120.345 120.500 -0.358 0.000 2.075 425 R HA -0.099 4.240 4.340 -0.001 0.000 0.232 425 R C 1.996 178.131 176.300 -0.276 0.000 1.126 425 R CA 1.422 57.276 56.100 -0.410 0.000 0.963 425 R CB -0.352 29.671 30.300 -0.462 0.000 0.858 425 R HN 0.288 nan 8.270 nan 0.000 0.435 426 N N 0.599 119.119 118.700 -0.299 0.000 2.166 426 N HA -0.201 4.538 4.740 -0.001 0.000 0.186 426 N C 1.510 176.985 175.510 -0.058 0.000 1.019 426 N CA 1.194 54.078 53.050 -0.276 0.000 0.856 426 N CB -0.210 37.940 38.487 -0.562 0.000 0.993 426 N HN 0.152 nan 8.380 nan 0.000 0.426 427 F N 0.527 120.422 119.950 -0.092 0.000 2.113 427 F HA 0.022 4.548 4.527 -0.001 0.000 0.297 427 F C 1.814 177.710 175.800 0.160 0.000 1.103 427 F CA 1.171 59.237 58.000 0.110 0.000 1.248 427 F CB -0.152 38.937 39.000 0.149 0.000 0.999 427 F HN 0.040 nan 8.300 nan 0.000 0.475 428 L N 0.116 121.485 121.223 0.244 0.000 2.156 428 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 428 L C 2.440 179.387 176.870 0.128 0.000 1.095 428 L CA 1.440 56.373 54.840 0.155 0.000 0.770 428 L CB -0.747 41.283 42.059 -0.048 0.000 0.914 428 L HN 0.284 nan 8.230 nan 0.000 0.439 429 E N -0.060 120.148 120.200 0.013 0.000 2.051 429 E HA -0.302 4.047 4.350 -0.001 0.000 0.192 429 E C 2.212 178.812 176.600 -0.000 0.000 0.991 429 E CA 1.534 57.929 56.400 -0.008 0.000 0.799 429 E CB -0.188 29.467 29.700 -0.074 0.000 0.748 429 E HN 0.406 nan 8.360 nan 0.000 0.449 430 Y N -0.245 119.925 120.300 -0.218 0.000 2.181 430 Y HA -0.213 4.336 4.550 -0.001 0.000 0.288 430 Y C 1.901 177.618 175.900 -0.306 0.000 1.146 430 Y CA 1.915 59.787 58.100 -0.380 0.000 1.164 430 Y CB -0.736 37.307 38.460 -0.694 0.000 0.982 430 Y HN 0.294 nan 8.280 nan 0.000 0.515 431 W N 0.455 121.537 121.300 -0.363 0.000 2.335 431 W HA -0.288 4.371 4.660 -0.001 0.000 0.311 431 W C 2.179 178.599 176.519 -0.164 0.000 1.213 431 W CA 2.577 59.829 57.345 -0.154 0.000 1.274 431 W CB -0.346 29.130 29.460 0.028 0.000 1.148 431 W HN 0.044 nan 8.180 nan 0.000 0.498 432 M N 0.175 119.840 119.600 0.109 0.000 2.175 432 M HA -0.250 4.229 4.480 -0.001 0.000 0.264 432 M C 2.188 178.364 176.300 -0.207 0.000 1.063 432 M CA 1.842 57.117 55.300 -0.041 0.000 1.119 432 M CB -0.678 32.010 32.600 0.147 0.000 1.377 432 M HN 0.126 nan 8.290 nan 0.000 0.415 433 Q N 0.332 120.008 119.800 -0.205 0.000 2.096 433 Q HA -0.160 4.179 4.340 -0.001 0.000 0.204 433 Q C 2.050 177.850 176.000 -0.334 0.000 0.982 433 Q CA 1.325 56.991 55.803 -0.228 0.000 0.850 433 Q CB -0.245 28.387 28.738 -0.178 0.000 0.901 433 Q HN 0.525 nan 8.270 nan 0.000 0.422 434 L N -0.285 120.638 121.223 -0.502 0.000 2.093 434 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 434 L C 2.415 179.015 176.870 -0.451 0.000 1.085 434 L CA 0.547 55.079 54.840 -0.513 0.000 0.755 434 L CB -0.325 41.367 42.059 -0.611 0.000 0.904 434 L HN 0.363 nan 8.230 nan 0.000 0.435 435 M N -0.523 118.747 119.600 -0.549 0.000 2.149 435 M HA -0.192 4.287 4.480 -0.001 0.000 0.261 435 M C 2.158 178.274 176.300 -0.308 0.000 1.064 435 M CA 1.756 56.748 55.300 -0.514 0.000 1.102 435 M CB -0.773 31.370 32.600 -0.763 0.000 1.369 435 M HN 0.270 nan 8.290 nan 0.000 0.408 436 L N -0.580 120.488 121.223 -0.259 0.000 2.567 436 L HA 0.160 4.500 4.340 -0.001 0.000 0.225 436 L C 0.922 177.699 176.870 -0.155 0.000 1.119 436 L CA -0.522 54.217 54.840 -0.168 0.000 0.871 436 L CB -0.255 41.729 42.059 -0.125 0.000 1.036 436 L HN 0.054 nan 8.230 nan 0.000 0.459 437 A N 0.421 123.122 122.820 -0.198 0.000 2.476 437 A HA 0.052 4.372 4.320 -0.001 0.000 0.275 437 A C 1.119 178.609 177.584 -0.155 0.000 1.133 437 A CA -0.100 51.828 52.037 -0.181 0.000 0.797 437 A CB 0.107 18.964 19.000 -0.238 0.000 1.081 437 A HN 0.171 nan 8.150 nan 0.000 0.510 438 E N 1.578 121.714 120.200 -0.106 0.000 2.112 438 E HA 0.000 4.350 4.350 -0.001 0.000 0.190 438 E C 0.169 176.729 176.600 -0.068 0.000 0.979 438 E CA 0.862 57.216 56.400 -0.076 0.000 0.814 438 E CB 0.135 29.803 29.700 -0.053 0.000 0.762 438 E HN 0.535 nan 8.360 nan 0.000 0.460 439 S N 1.292 116.948 115.700 -0.074 0.000 2.482 439 S HA 0.427 4.896 4.470 -0.001 0.000 0.303 439 S C -2.444 172.095 174.600 -0.102 0.000 1.091 439 S CA -1.304 56.859 58.200 -0.062 0.000 1.057 439 S CB 1.861 65.039 63.200 -0.037 0.000 1.031 439 S HN -0.103 nan 8.310 nan 0.000 0.485 440 P HA 0.167 nan 4.420 nan 0.000 0.269 440 P C -0.398 176.849 177.300 -0.088 0.000 1.185 440 P CA 0.217 63.217 63.100 -0.166 0.000 0.769 440 P CB 0.147 31.853 31.700 0.010 0.000 0.809 441 L N 0.000 121.169 121.223 -0.090 0.000 2.949 441 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 441 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 441 L CB 0.000 42.086 42.059 0.046 0.000 0.961 441 L HN 0.000 nan 8.230 nan 0.000 0.502