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 2i62_1_B DATA FIRST_RESID 5 DATA SEQUENCE GFTSKDTYLS HFNPRDYLEK YYSFGSRHCA ENEILRHLLK NLFKIFCLGA DATA SEQUENCE VKGELLIDIG SGPTIYQLLS ACESFTEIIV SDYTDQNLWE LQKWLKKEPG DATA SEQUENCE AFDWSPVVTY VCDLEGNRMK GPEKEEKLRR AIKQVLKCDV TQSQPLGGVS DATA SEQUENCE LPPADCLLST LCLDAACPDL PAYRTALRNL GSLLKPGGFL VMVDALKSSY DATA SEQUENCE YMIGEQKFSS LPLGWETVRD AVEEAGYTIE QFEVISQNYS STTSNNEGLF DATA SEQUENCE SLVGRKPGRS E 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 5 G C 0.000 175.069 174.900 0.282 0.000 0.946 5 G CA 0.000 45.237 45.100 0.229 0.000 0.502 6 F N 1.969 121.963 119.950 0.073 0.000 2.661 6 F HA 0.302 4.833 4.527 0.006 0.000 0.298 6 F C 0.832 176.650 175.800 0.031 0.000 1.137 6 F CA 0.831 58.855 58.000 0.040 0.000 1.454 6 F CB -0.022 38.988 39.000 0.016 0.000 1.103 6 F HN 0.143 nan 8.300 nan 0.000 0.577 7 T N 2.786 117.526 114.554 0.311 0.000 2.831 7 T HA 0.042 4.396 4.350 0.006 0.000 0.291 7 T C 0.485 175.223 174.700 0.063 0.000 0.981 7 T CA 0.345 62.494 62.100 0.081 0.000 1.174 7 T CB 0.422 69.422 68.868 0.220 0.000 0.929 7 T HN 0.439 nan 8.240 nan 0.000 0.532 8 S N 3.060 118.723 115.700 -0.060 0.000 2.592 8 S HA 0.177 4.650 4.470 0.006 0.000 0.271 8 S C 1.479 176.146 174.600 0.112 0.000 1.326 8 S CA -0.904 57.286 58.200 -0.016 0.000 1.024 8 S CB 0.897 64.050 63.200 -0.078 0.000 0.921 8 S HN 0.785 nan 8.310 nan 0.000 0.527 9 K N 1.133 121.547 120.400 0.023 0.000 2.209 9 K HA -0.160 4.163 4.320 0.006 0.000 0.204 9 K C 0.730 177.466 176.600 0.225 0.000 1.048 9 K CA 1.491 57.764 56.287 -0.024 0.000 0.940 9 K CB -0.446 31.654 32.500 -0.666 0.000 0.729 9 K HN 0.549 nan 8.250 nan 0.000 0.451 10 D N 1.296 121.798 120.400 0.170 0.000 2.144 10 D HA -0.100 4.544 4.640 0.006 0.000 0.199 10 D C 1.652 178.082 176.300 0.218 0.000 0.984 10 D CA 1.464 55.586 54.000 0.204 0.000 0.834 10 D CB -0.194 40.675 40.800 0.114 0.000 0.955 10 D HN 0.284 nan 8.370 nan 0.000 0.465 11 T N 0.194 114.844 114.554 0.160 0.000 2.788 11 T HA -0.175 4.178 4.350 0.006 0.000 0.268 11 T C 1.720 176.567 174.700 0.244 0.000 1.044 11 T CA 0.796 62.956 62.100 0.101 0.000 1.139 11 T CB -0.388 68.391 68.868 -0.149 0.000 0.867 11 T HN 0.223 nan 8.240 nan 0.000 0.454 12 Y N 1.382 121.867 120.300 0.308 0.000 2.128 12 Y HA -0.097 4.457 4.550 0.006 0.000 0.284 12 Y C 2.269 178.330 175.900 0.267 0.000 1.154 12 Y CA 1.034 59.328 58.100 0.324 0.000 1.149 12 Y CB -0.597 37.944 38.460 0.135 0.000 0.976 12 Y HN 0.148 nan 8.280 nan 0.000 0.505 13 L N -0.731 120.704 121.223 0.353 0.000 2.042 13 L HA -0.237 4.107 4.340 0.006 0.000 0.210 13 L C 2.345 179.319 176.870 0.172 0.000 1.076 13 L CA 1.876 56.828 54.840 0.186 0.000 0.749 13 L CB -0.735 41.401 42.059 0.129 0.000 0.893 13 L HN 0.292 nan 8.230 nan 0.000 0.432 14 S N -2.718 113.121 115.700 0.233 0.000 2.524 14 S HA -0.018 4.456 4.470 0.006 0.000 0.216 14 S C 1.315 175.932 174.600 0.029 0.000 0.987 14 S CA 0.058 58.345 58.200 0.146 0.000 0.909 14 S CB -0.098 63.198 63.200 0.159 0.000 0.781 14 S HN 0.470 nan 8.310 nan 0.000 0.521 15 H N -0.910 118.252 119.070 0.154 0.000 3.205 15 H HA 0.428 4.987 4.556 0.006 0.000 0.252 15 H C -0.507 175.005 175.328 0.306 0.000 1.015 15 H CA -0.799 55.348 56.048 0.165 0.000 1.192 15 H CB 0.146 29.930 29.762 0.036 0.000 1.474 15 H HN 0.422 nan 8.280 nan 0.000 0.484 16 F N 2.988 123.122 119.950 0.305 0.000 2.466 16 F HA 0.176 4.706 4.527 0.006 0.000 0.363 16 F C 0.375 176.249 175.800 0.123 0.000 1.109 16 F CA -0.452 57.653 58.000 0.176 0.000 1.161 16 F CB 0.316 39.321 39.000 0.009 0.000 1.117 16 F HN 0.038 nan 8.300 nan 0.000 0.539 17 N N 8.502 127.212 118.700 0.015 0.000 2.439 17 N HA 0.227 4.971 4.740 0.006 0.000 0.249 17 N C -2.135 173.410 175.510 0.059 0.000 1.003 17 N CA -1.976 51.120 53.050 0.078 0.000 0.942 17 N CB 1.682 40.203 38.487 0.057 0.000 1.115 17 N HN 0.276 nan 8.380 nan 0.000 0.505 18 P HA -0.077 nan 4.420 nan 0.000 0.215 18 P C 1.225 178.645 177.300 0.199 0.000 1.157 18 P CA 0.999 64.281 63.100 0.304 0.000 0.863 18 P CB 0.384 32.255 31.700 0.284 0.000 0.787 19 R N 0.198 120.788 120.500 0.150 0.000 2.092 19 R HA -0.132 4.212 4.340 0.006 0.000 0.231 19 R C 1.891 178.232 176.300 0.067 0.000 1.119 19 R CA 1.763 57.927 56.100 0.106 0.000 0.970 19 R CB -1.564 28.823 30.300 0.145 0.000 0.864 19 R HN 0.018 nan 8.270 nan 0.000 0.440 20 D N -1.123 119.321 120.400 0.074 0.000 2.144 20 D HA -0.176 4.468 4.640 0.006 0.000 0.200 20 D C 1.571 177.901 176.300 0.049 0.000 0.978 20 D CA 0.973 55.004 54.000 0.052 0.000 0.833 20 D CB -0.255 40.573 40.800 0.047 0.000 0.961 20 D HN 0.301 nan 8.370 nan 0.000 0.470 21 Y N 0.973 121.220 120.300 -0.089 0.000 2.128 21 Y HA -0.154 4.400 4.550 0.007 0.000 0.284 21 Y C 2.053 177.979 175.900 0.043 0.000 1.154 21 Y CA 1.513 59.587 58.100 -0.044 0.000 1.149 21 Y CB -0.447 37.905 38.460 -0.179 0.000 0.976 21 Y HN -0.010 nan 8.280 nan 0.000 0.505 22 L N -0.139 121.013 121.223 -0.117 0.000 2.017 22 L HA -0.230 4.113 4.340 0.006 0.000 0.208 22 L C 2.415 179.037 176.870 -0.413 0.000 1.073 22 L CA 1.922 56.461 54.840 -0.502 0.000 0.745 22 L CB -0.626 40.773 42.059 -1.099 0.000 0.894 22 L HN 0.275 nan 8.230 nan 0.000 0.432 23 E N 0.157 120.270 120.200 -0.145 0.000 2.077 23 E HA -0.237 4.117 4.350 0.006 0.000 0.193 23 E C 2.174 178.700 176.600 -0.123 0.000 0.989 23 E CA 1.264 57.696 56.400 0.054 0.000 0.800 23 E CB 0.044 29.805 29.700 0.102 0.000 0.746 23 E HN 0.430 nan 8.360 nan 0.000 0.452 24 K N -0.599 119.629 120.400 -0.287 0.000 2.167 24 K HA -0.057 4.266 4.320 0.006 0.000 0.203 24 K C 1.434 177.494 176.600 -0.899 0.000 1.052 24 K CA 0.911 56.773 56.287 -0.708 0.000 0.956 24 K CB 0.153 32.357 32.500 -0.495 0.000 0.735 24 K HN 0.166 nan 8.250 nan 0.000 0.451 25 Y N -2.208 117.658 120.300 -0.724 0.000 2.535 25 Y HA 0.068 4.622 4.550 0.006 0.000 0.266 25 Y C 0.679 175.941 175.900 -1.063 0.000 1.088 25 Y CA 0.261 57.771 58.100 -0.983 0.000 1.285 25 Y CB 0.713 38.287 38.460 -1.477 0.000 1.166 25 Y HN -0.029 nan 8.280 nan 0.000 0.525 26 Y N -1.959 118.242 120.300 -0.165 0.000 2.626 26 Y HA 0.136 4.689 4.550 0.006 0.000 0.248 26 Y C 1.985 177.933 175.900 0.080 0.000 1.147 26 Y CA -0.282 57.745 58.100 -0.122 0.000 1.219 26 Y CB -0.070 38.240 38.460 -0.249 0.000 1.279 26 Y HN -0.005 nan 8.280 nan 0.000 0.541 27 S N -0.626 115.227 115.700 0.254 0.000 2.453 27 S HA -0.162 4.312 4.470 0.006 0.000 0.231 27 S C 0.837 175.601 174.600 0.274 0.000 1.005 27 S CA 0.282 58.659 58.200 0.296 0.000 0.949 27 S CB -0.559 62.777 63.200 0.227 0.000 0.774 27 S HN 0.325 nan 8.310 nan 0.000 0.510 28 F N 1.821 121.804 119.950 0.054 0.000 3.067 28 F HA -0.119 4.412 4.527 0.006 0.000 0.279 28 F C 0.796 176.602 175.800 0.010 0.000 0.945 28 F CA 0.002 58.014 58.000 0.021 0.000 0.948 28 F CB -1.372 37.651 39.000 0.038 0.000 0.898 28 F HN 0.385 nan 8.300 nan 0.000 0.746 29 G N 0.165 109.009 108.800 0.072 0.000 2.940 29 G HA2 0.432 4.395 3.960 0.006 0.000 0.164 29 G HA3 0.432 4.395 3.960 0.006 0.000 0.164 29 G C 0.876 175.729 174.900 -0.078 0.000 1.326 29 G CA 0.123 45.208 45.100 -0.025 0.000 1.020 29 G HN 0.583 nan 8.290 nan 0.000 0.586 30 S N -1.090 114.564 115.700 -0.078 0.000 2.446 30 S HA 0.171 4.645 4.470 0.006 0.000 0.225 30 S C 1.215 175.745 174.600 -0.116 0.000 1.016 30 S CA 0.149 58.292 58.200 -0.094 0.000 0.943 30 S CB -0.043 63.107 63.200 -0.083 0.000 0.786 30 S HN 0.411 nan 8.310 nan 0.000 0.508 31 R N 0.142 120.542 120.500 -0.166 0.000 2.549 31 R HA 0.448 4.792 4.340 0.006 0.000 0.259 31 R C -0.457 175.674 176.300 -0.282 0.000 1.095 31 R CA -0.510 55.394 56.100 -0.326 0.000 1.148 31 R CB -0.024 29.946 30.300 -0.551 0.000 1.181 31 R HN 0.494 nan 8.270 nan 0.000 0.571 32 H N -1.741 117.294 119.070 -0.058 0.000 2.756 32 H HA -0.174 4.385 4.556 0.006 0.000 0.315 32 H C 0.565 175.862 175.328 -0.052 0.000 1.210 32 H CA 0.036 56.039 56.048 -0.074 0.000 1.150 32 H CB -2.193 27.501 29.762 -0.113 0.000 1.463 32 H HN 0.582 nan 8.280 nan 0.000 0.427 33 C N -0.181 119.129 119.300 0.018 0.000 2.425 33 C HA -0.139 4.325 4.460 0.006 0.000 0.277 33 C C 3.005 178.006 174.990 0.018 0.000 1.280 33 C CA 1.111 60.132 59.018 0.005 0.000 1.744 33 C CB -1.078 26.649 27.740 -0.022 0.000 1.989 33 C HN 0.923 nan 8.230 nan 0.000 0.491 34 A N 0.774 123.604 122.820 0.017 0.000 1.902 34 A HA -0.172 4.152 4.320 0.006 0.000 0.217 34 A C 1.924 179.494 177.584 -0.023 0.000 1.181 34 A CA 1.892 53.928 52.037 -0.003 0.000 0.623 34 A CB -0.437 18.569 19.000 0.010 0.000 0.818 34 A HN 0.554 nan 8.150 nan 0.000 0.443 35 E N 0.719 120.929 120.200 0.017 0.000 2.072 35 E HA -0.134 4.220 4.350 0.006 0.000 0.191 35 E C 1.869 178.466 176.600 -0.005 0.000 0.985 35 E CA 1.328 57.729 56.400 0.002 0.000 0.801 35 E CB -0.313 29.328 29.700 -0.099 0.000 0.750 35 E HN 0.600 nan 8.360 nan 0.000 0.452 36 N N 0.618 119.363 118.700 0.074 0.000 2.104 36 N HA -0.194 4.550 4.740 0.006 0.000 0.190 36 N C 1.756 177.359 175.510 0.154 0.000 1.024 36 N CA 1.293 54.471 53.050 0.214 0.000 0.853 36 N CB -0.296 38.302 38.487 0.184 0.000 1.008 36 N HN 0.134 nan 8.380 nan 0.000 0.424 37 E N 0.901 121.143 120.200 0.070 0.000 2.107 37 E HA 0.055 4.409 4.350 0.006 0.000 0.191 37 E C 1.978 178.644 176.600 0.110 0.000 0.982 37 E CA 0.530 56.982 56.400 0.086 0.000 0.809 37 E CB -0.265 29.477 29.700 0.070 0.000 0.756 37 E HN 0.346 nan 8.360 nan 0.000 0.459 38 I N -0.021 120.533 120.570 -0.028 0.000 2.179 38 I HA -0.239 3.935 4.170 0.006 0.000 0.242 38 I C 2.193 178.287 176.117 -0.039 0.000 1.088 38 I CA 0.651 61.891 61.300 -0.101 0.000 1.357 38 I CB -0.254 37.514 38.000 -0.386 0.000 1.051 38 I HN 0.221 nan 8.210 nan 0.000 0.409 39 L N 1.055 122.227 121.223 -0.086 0.000 2.042 39 L HA -0.227 4.116 4.340 0.006 0.000 0.210 39 L C 2.594 179.341 176.870 -0.205 0.000 1.076 39 L CA 1.825 56.559 54.840 -0.178 0.000 0.749 39 L CB -0.689 41.193 42.059 -0.295 0.000 0.893 39 L HN 0.101 nan 8.230 nan 0.000 0.432 40 R N -1.430 118.955 120.500 -0.191 0.000 2.096 40 R HA -0.203 4.141 4.340 0.006 0.000 0.240 40 R C 2.303 178.557 176.300 -0.077 0.000 1.139 40 R CA 1.747 57.694 56.100 -0.255 0.000 0.952 40 R CB -0.706 29.483 30.300 -0.184 0.000 0.854 40 R HN 0.585 nan 8.270 nan 0.000 0.436 41 H N 0.388 119.460 119.070 0.004 0.000 2.389 41 H HA -0.037 4.521 4.556 0.003 0.000 0.299 41 H C 2.297 177.654 175.328 0.047 0.000 1.081 41 H CA 1.225 57.294 56.048 0.035 0.000 1.345 41 H CB -0.010 29.748 29.762 -0.006 0.000 1.393 41 H HN 0.176 nan 8.280 nan 0.000 0.520 42 L N 0.399 121.706 121.223 0.140 0.000 2.017 42 L HA -0.200 4.144 4.340 0.006 0.000 0.208 42 L C 2.630 179.609 176.870 0.182 0.000 1.073 42 L CA 0.930 55.854 54.840 0.139 0.000 0.745 42 L CB -0.458 41.687 42.059 0.143 0.000 0.894 42 L HN 0.168 nan 8.230 nan 0.000 0.432 43 L N -0.522 120.803 121.223 0.169 0.000 2.056 43 L HA -0.205 4.139 4.340 0.006 0.000 0.207 43 L C 2.662 179.696 176.870 0.273 0.000 1.078 43 L CA 1.300 56.278 54.840 0.230 0.000 0.749 43 L CB -0.487 41.707 42.059 0.225 0.000 0.901 43 L HN 0.195 nan 8.230 nan 0.000 0.433 44 K N 0.044 120.597 120.400 0.254 0.000 2.032 44 K HA -0.170 4.154 4.320 0.006 0.000 0.209 44 K C 1.921 178.665 176.600 0.239 0.000 1.048 44 K CA 1.732 58.177 56.287 0.263 0.000 0.927 44 K CB -0.274 32.331 32.500 0.175 0.000 0.712 44 K HN 0.245 nan 8.250 nan 0.000 0.441 45 N N 0.975 119.772 118.700 0.161 0.000 2.166 45 N HA -0.101 4.643 4.740 0.006 0.000 0.186 45 N C 1.763 177.300 175.510 0.045 0.000 1.019 45 N CA 0.958 54.055 53.050 0.079 0.000 0.856 45 N CB -0.204 38.309 38.487 0.043 0.000 0.993 45 N HN 0.097 nan 8.380 nan 0.000 0.426 46 L N -0.666 120.631 121.223 0.123 0.000 2.156 46 L HA -0.064 4.280 4.340 0.006 0.000 0.208 46 L C 2.030 179.036 176.870 0.226 0.000 1.095 46 L CA 0.601 55.539 54.840 0.164 0.000 0.770 46 L CB -0.400 41.805 42.059 0.244 0.000 0.914 46 L HN 0.096 nan 8.230 nan 0.000 0.439 47 F N 1.291 121.309 119.950 0.113 0.000 2.095 47 F HA -0.237 4.293 4.527 0.005 0.000 0.298 47 F C 2.471 178.302 175.800 0.051 0.000 1.104 47 F CA 1.616 59.672 58.000 0.094 0.000 1.232 47 F CB -0.272 38.770 39.000 0.070 0.000 0.987 47 F HN -0.140 nan 8.300 nan 0.000 0.475 48 K N 0.769 120.926 120.400 -0.405 0.000 2.026 48 K HA -0.158 4.166 4.320 0.006 0.000 0.208 48 K C 2.294 178.682 176.600 -0.354 0.000 1.048 48 K CA 1.980 57.986 56.287 -0.468 0.000 0.929 48 K CB -0.889 31.483 32.500 -0.215 0.000 0.713 48 K HN 0.408 nan 8.250 nan 0.000 0.439 49 I N -0.045 120.343 120.570 -0.304 0.000 2.127 49 I HA -0.268 3.906 4.170 0.006 0.000 0.241 49 I C 1.822 177.645 176.117 -0.490 0.000 1.075 49 I CA 1.514 62.536 61.300 -0.463 0.000 1.334 49 I CB -0.197 37.404 38.000 -0.665 0.000 1.040 49 I HN -0.022 nan 8.210 nan 0.000 0.405 50 F N -1.143 118.737 119.950 -0.116 0.000 2.749 50 F HA 0.068 4.598 4.527 0.006 0.000 0.300 50 F C 1.908 177.653 175.800 -0.091 0.000 1.103 50 F CA 0.156 58.121 58.000 -0.058 0.000 1.342 50 F CB -0.167 38.850 39.000 0.029 0.000 1.098 50 F HN 0.117 nan 8.300 nan 0.000 0.586 51 C N -1.465 117.801 119.300 -0.057 0.000 3.270 51 C HA 0.308 4.772 4.460 0.006 0.000 0.369 51 C C 1.741 176.623 174.990 -0.180 0.000 1.326 51 C CA -0.032 58.933 59.018 -0.089 0.000 1.846 51 C CB -0.107 27.613 27.740 -0.033 0.000 2.534 51 C HN 0.230 nan 8.230 nan 0.000 0.649 52 L N 0.559 121.609 121.223 -0.288 0.000 2.766 52 L HA 0.448 4.791 4.340 0.006 0.000 0.242 52 L C 1.020 177.786 176.870 -0.172 0.000 1.136 52 L CA 0.616 55.305 54.840 -0.251 0.000 0.933 52 L CB -0.230 41.608 42.059 -0.368 0.000 1.241 52 L HN 0.412 nan 8.230 nan 0.000 0.522 53 G N -2.104 106.595 108.800 -0.168 0.000 3.137 53 G HA2 0.500 4.464 3.960 0.006 0.000 0.196 53 G HA3 0.500 4.464 3.960 0.006 0.000 0.196 53 G C 0.021 174.838 174.900 -0.139 0.000 1.135 53 G CA 0.237 45.251 45.100 -0.143 0.000 0.803 53 G HN -0.111 nan 8.290 nan 0.000 0.619 54 A N -0.732 121.992 122.820 -0.161 0.000 2.308 54 A HA 0.510 4.833 4.320 0.006 0.000 0.217 54 A C 0.497 177.894 177.584 -0.311 0.000 1.216 54 A CA 0.213 52.170 52.037 -0.132 0.000 0.864 54 A CB -0.071 18.931 19.000 0.003 0.000 0.902 54 A HN 0.572 nan 8.150 nan 0.000 0.499 55 V N 2.456 122.088 119.914 -0.471 0.000 2.338 55 V HA 0.342 4.466 4.120 0.006 0.000 0.255 55 V C 0.100 176.074 176.094 -0.199 0.000 1.082 55 V CA 0.140 62.067 62.300 -0.622 0.000 0.951 55 V CB -0.754 30.694 31.823 -0.626 0.000 1.102 55 V HN 0.683 nan 8.190 nan 0.000 0.489 56 K N 3.322 123.547 120.400 -0.292 0.000 2.578 56 K HA 0.940 5.264 4.320 0.006 0.000 0.287 56 K C -0.290 175.869 176.600 -0.735 0.000 1.010 56 K CA -0.515 55.303 56.287 -0.782 0.000 0.889 56 K CB 2.382 34.631 32.500 -0.418 0.000 1.514 56 K HN 0.672 nan 8.250 nan 0.000 0.424 57 G N 0.186 108.387 108.800 -0.999 0.000 2.344 57 G HA2 0.108 4.072 3.960 0.006 0.000 0.282 57 G HA3 0.108 4.072 3.960 0.006 0.000 0.282 57 G C -0.793 174.037 174.900 -0.116 0.000 1.281 57 G CA -0.496 44.435 45.100 -0.282 0.000 0.877 57 G HN 0.431 nan 8.290 nan 0.000 0.494 58 E N -1.091 119.183 120.200 0.123 0.000 2.102 58 E HA 0.189 4.543 4.350 0.006 0.000 0.190 58 E C 0.549 177.291 176.600 0.237 0.000 0.971 58 E CA 0.573 57.054 56.400 0.135 0.000 0.821 58 E CB 0.321 30.072 29.700 0.085 0.000 0.777 58 E HN 0.352 nan 8.360 nan 0.000 0.460 59 L N 1.056 122.456 121.223 0.296 0.000 2.404 59 L HA 0.428 4.772 4.340 0.006 0.000 0.272 59 L C -1.320 175.601 176.870 0.085 0.000 0.980 59 L CA -0.544 54.401 54.840 0.175 0.000 0.836 59 L CB 1.579 43.692 42.059 0.089 0.000 1.238 59 L HN -0.059 nan 8.230 nan 0.000 0.408 60 L N 5.895 127.053 121.223 -0.108 0.000 2.307 60 L HA 0.656 5.000 4.340 0.006 0.000 0.284 60 L C -1.090 175.652 176.870 -0.214 0.000 1.023 60 L CA -0.419 54.191 54.840 -0.384 0.000 0.810 60 L CB 1.288 42.854 42.059 -0.822 0.000 1.231 60 L HN 0.640 nan 8.230 nan 0.000 0.423 61 I N 4.047 124.514 120.570 -0.172 0.000 2.339 61 I HA 0.251 4.425 4.170 0.006 0.000 0.290 61 I C -0.822 175.207 176.117 -0.148 0.000 0.994 61 I CA -0.489 60.735 61.300 -0.128 0.000 1.191 61 I CB 1.594 39.546 38.000 -0.080 0.000 1.343 61 I HN 0.550 nan 8.210 nan 0.000 0.458 62 D N 7.582 127.887 120.400 -0.158 0.000 2.274 62 D HA 0.326 4.970 4.640 0.006 0.000 0.239 62 D C -0.571 175.647 176.300 -0.138 0.000 1.104 62 D CA -0.268 53.633 54.000 -0.165 0.000 0.840 62 D CB 0.935 41.612 40.800 -0.205 0.000 1.100 62 D HN 0.148 nan 8.370 nan 0.000 0.477 63 I N 3.402 123.896 120.570 -0.127 0.000 2.315 63 I HA 0.341 4.515 4.170 0.006 0.000 0.291 63 I C 1.355 177.390 176.117 -0.136 0.000 1.006 63 I CA -0.378 60.851 61.300 -0.117 0.000 1.265 63 I CB 0.636 38.576 38.000 -0.101 0.000 1.387 63 I HN 0.784 nan 8.210 nan 0.000 0.475 64 G N 4.506 113.218 108.800 -0.148 0.000 2.256 64 G HA2 -0.260 3.704 3.960 0.006 0.000 0.272 64 G HA3 -0.260 3.704 3.960 0.006 0.000 0.272 64 G C 0.890 175.676 174.900 -0.190 0.000 1.076 64 G CA 0.442 45.432 45.100 -0.184 0.000 0.882 64 G HN 0.612 nan 8.290 nan 0.000 0.497 65 S N -0.282 115.310 115.700 -0.179 0.000 2.420 65 S HA 0.186 4.660 4.470 0.006 0.000 0.237 65 S C 2.573 177.076 174.600 -0.162 0.000 1.023 65 S CA 1.404 59.495 58.200 -0.183 0.000 0.991 65 S CB -0.443 62.654 63.200 -0.171 0.000 0.792 65 S HN 2.376 nan 8.310 nan 0.000 0.488 66 G N 2.338 111.016 108.800 -0.202 0.000 2.582 66 G HA2 -0.287 3.676 3.960 0.006 0.000 0.300 66 G HA3 -0.287 3.676 3.960 0.006 0.000 0.300 66 G C -2.055 172.805 174.900 -0.068 0.000 1.300 66 G CA 0.361 45.333 45.100 -0.212 0.000 0.959 66 G HN 0.391 nan 8.290 nan 0.000 0.548 67 P HA 0.198 nan 4.420 nan 0.000 0.258 67 P C 0.584 177.996 177.300 0.186 0.000 1.416 67 P CA 1.223 64.414 63.100 0.151 0.000 0.927 67 P CB -0.098 31.749 31.700 0.246 0.000 1.444 68 T N -1.589 113.009 114.554 0.073 0.000 2.929 68 T HA 0.529 4.882 4.350 0.006 0.000 0.284 68 T C 0.779 175.204 174.700 -0.459 0.000 1.014 68 T CA -0.670 61.406 62.100 -0.040 0.000 1.051 68 T CB 1.154 69.998 68.868 -0.040 0.000 1.028 68 T HN -0.072 nan 8.240 nan 0.000 0.485 69 I N -0.816 119.125 120.570 -1.048 0.000 4.327 69 I HA 0.269 4.443 4.170 0.006 0.000 0.331 69 I C 1.529 177.030 176.117 -1.026 0.000 1.348 69 I CA -0.532 60.122 61.300 -1.078 0.000 1.152 69 I CB -0.870 36.336 38.000 -1.323 0.000 1.151 69 I HN 0.760 nan 8.210 nan 0.000 0.410 70 Y N 2.613 122.276 120.300 -1.062 0.000 2.207 70 Y HA -0.203 4.351 4.550 0.007 0.000 0.287 70 Y C 2.214 177.901 175.900 -0.355 0.000 1.156 70 Y CA 1.766 59.496 58.100 -0.617 0.000 1.182 70 Y CB -1.123 37.107 38.460 -0.382 0.000 0.979 70 Y HN 0.422 nan 8.280 nan 0.000 0.521 71 Q N 1.229 120.193 119.800 -1.394 0.000 2.515 71 Q HA 0.006 4.350 4.340 0.006 0.000 0.212 71 Q C 1.083 176.774 176.000 -0.514 0.000 0.970 71 Q CA 1.124 56.362 55.803 -0.942 0.000 0.941 71 Q CB -0.297 27.843 28.738 -0.997 0.000 0.998 71 Q HN 0.748 nan 8.270 nan 0.000 0.518 72 L N -0.497 120.426 121.223 -0.499 0.000 2.817 72 L HA 0.197 4.540 4.340 0.006 0.000 0.248 72 L C 1.915 178.601 176.870 -0.307 0.000 1.133 72 L CA -0.131 54.458 54.840 -0.418 0.000 0.935 72 L CB 0.085 41.909 42.059 -0.392 0.000 1.266 72 L HN 0.026 nan 8.230 nan 0.000 0.535 73 L N -0.397 120.677 121.223 -0.248 0.000 2.017 73 L HA -0.153 4.191 4.340 0.006 0.000 0.208 73 L C 2.574 179.414 176.870 -0.050 0.000 1.073 73 L CA 1.372 56.135 54.840 -0.129 0.000 0.745 73 L CB -0.367 41.638 42.059 -0.091 0.000 0.894 73 L HN 0.179 nan 8.230 nan 0.000 0.432 74 S N -0.379 115.321 115.700 0.000 0.000 2.387 74 S HA -0.068 4.406 4.470 0.006 0.000 0.226 74 S C 2.177 176.764 174.600 -0.021 0.000 1.026 74 S CA 0.913 59.173 58.200 0.100 0.000 0.972 74 S CB -0.212 63.159 63.200 0.284 0.000 0.814 74 S HN 0.462 nan 8.310 nan 0.000 0.477 75 A N 1.112 123.710 122.820 -0.369 0.000 1.978 75 A HA -0.203 4.121 4.320 0.006 0.000 0.220 75 A C 2.438 179.894 177.584 -0.214 0.000 1.170 75 A CA 1.739 53.325 52.037 -0.753 0.000 0.636 75 A CB -1.383 16.862 19.000 -1.258 0.000 0.810 75 A HN 0.817 nan 8.150 nan 0.000 0.448 76 C N -1.305 117.909 119.300 -0.143 0.000 2.491 76 C HA 0.129 4.593 4.460 0.006 0.000 0.277 76 C C 1.786 176.776 174.990 0.000 0.000 1.455 76 C CA 0.649 59.640 59.018 -0.044 0.000 1.758 76 C CB -0.942 26.772 27.740 -0.042 0.000 1.745 76 C HN 0.520 nan 8.230 nan 0.000 0.558 77 E N 1.267 121.474 120.200 0.011 0.000 2.358 77 E HA -0.004 4.349 4.350 0.006 0.000 0.195 77 E C 2.004 178.606 176.600 0.004 0.000 1.010 77 E CA 0.899 57.315 56.400 0.027 0.000 0.856 77 E CB -0.015 29.724 29.700 0.065 0.000 0.795 77 E HN 0.746 nan 8.360 nan 0.000 0.504 78 S N -0.903 114.800 115.700 0.005 0.000 2.604 78 S HA 0.238 4.712 4.470 0.006 0.000 0.235 78 S C -0.181 174.197 174.600 -0.370 0.000 1.043 78 S CA -0.354 57.772 58.200 -0.124 0.000 0.997 78 S CB 0.650 63.823 63.200 -0.045 0.000 0.956 78 S HN 0.003 nan 8.310 nan 0.000 0.535 79 F N 1.536 121.453 119.950 -0.055 0.000 2.518 79 F HA 0.286 4.816 4.527 0.006 0.000 0.323 79 F C 1.484 177.256 175.800 -0.047 0.000 1.129 79 F CA -0.764 57.207 58.000 -0.049 0.000 0.920 79 F CB 1.595 40.544 39.000 -0.084 0.000 1.160 79 F HN -0.007 nan 8.300 nan 0.000 0.440 80 T N -1.859 112.757 114.554 0.104 0.000 2.904 80 T HA -0.027 4.327 4.350 0.006 0.000 0.267 80 T C 0.467 175.203 174.700 0.061 0.000 1.059 80 T CA 0.806 62.940 62.100 0.056 0.000 1.137 80 T CB 0.055 68.942 68.868 0.032 0.000 0.879 80 T HN 0.555 nan 8.240 nan 0.000 0.467 81 E N -0.056 120.197 120.200 0.089 0.000 2.234 81 E HA 0.613 4.967 4.350 0.006 0.000 0.266 81 E C -1.546 175.069 176.600 0.025 0.000 0.877 81 E CA -0.802 55.628 56.400 0.049 0.000 0.758 81 E CB 1.572 31.297 29.700 0.041 0.000 1.170 81 E HN 0.387 nan 8.360 nan 0.000 0.415 82 I N 5.189 125.747 120.570 -0.019 0.000 2.465 82 I HA 0.411 4.585 4.170 0.006 0.000 0.291 82 I C -0.488 175.591 176.117 -0.063 0.000 1.014 82 I CA -0.732 60.523 61.300 -0.075 0.000 1.093 82 I CB 1.754 39.688 38.000 -0.109 0.000 1.267 82 I HN 0.440 nan 8.210 nan 0.000 0.431 83 I N 6.565 127.087 120.570 -0.080 0.000 2.406 83 I HA 0.405 4.578 4.170 0.006 0.000 0.290 83 I C -0.344 175.719 176.117 -0.089 0.000 0.999 83 I CA -0.943 60.318 61.300 -0.065 0.000 1.124 83 I CB 1.967 39.935 38.000 -0.053 0.000 1.289 83 I HN 0.270 nan 8.210 nan 0.000 0.441 84 V N 3.013 122.880 119.914 -0.078 0.000 2.630 84 V HA 0.916 5.040 4.120 0.006 0.000 0.305 84 V C -0.137 175.907 176.094 -0.083 0.000 1.046 84 V CA -0.391 61.851 62.300 -0.097 0.000 0.934 84 V CB 1.557 33.324 31.823 -0.092 0.000 1.003 84 V HN 0.841 nan 8.190 nan 0.000 0.451 85 S N 1.083 116.722 115.700 -0.102 0.000 2.537 85 S HA 0.783 5.257 4.470 0.006 0.000 0.271 85 S C -1.365 173.162 174.600 -0.121 0.000 1.148 85 S CA -0.581 57.561 58.200 -0.096 0.000 0.868 85 S CB 2.010 65.161 63.200 -0.081 0.000 1.115 85 S HN 1.097 nan 8.310 nan 0.000 0.461 86 D N -0.893 119.431 120.400 -0.128 0.000 2.609 86 D HA 0.389 5.033 4.640 0.006 0.000 0.239 86 D C -0.224 175.990 176.300 -0.144 0.000 1.229 86 D CA -0.538 53.366 54.000 -0.160 0.000 0.808 86 D CB 1.154 41.829 40.800 -0.209 0.000 1.448 86 D HN 0.485 nan 8.370 nan 0.000 0.433 87 Y N 1.062 121.205 120.300 -0.261 0.000 2.314 87 Y HA 0.141 4.694 4.550 0.006 0.000 0.293 87 Y C 0.485 176.248 175.900 -0.229 0.000 1.129 87 Y CA 1.135 59.096 58.100 -0.232 0.000 1.201 87 Y CB 0.414 38.715 38.460 -0.266 0.000 0.999 87 Y HN 0.242 nan 8.280 nan 0.000 0.541 88 T N 1.483 115.860 114.554 -0.295 0.000 2.738 88 T HA 0.092 4.446 4.350 0.006 0.000 0.298 88 T C 0.217 174.669 174.700 -0.413 0.000 0.962 88 T CA -0.296 61.610 62.100 -0.323 0.000 0.972 88 T CB 1.069 69.770 68.868 -0.278 0.000 0.928 88 T HN 0.186 nan 8.240 nan 0.000 0.474 89 D N 1.991 122.078 120.400 -0.521 0.000 2.123 89 D HA -0.176 4.467 4.640 0.006 0.000 0.196 89 D C 2.386 177.968 176.300 -1.197 0.000 0.992 89 D CA 1.033 54.576 54.000 -0.761 0.000 0.833 89 D CB 0.130 40.455 40.800 -0.792 0.000 0.954 89 D HN 0.612 nan 8.370 nan 0.000 0.455 90 Q N 0.657 119.844 119.800 -1.023 0.000 2.224 90 Q HA -0.121 4.223 4.340 0.006 0.000 0.203 90 Q C 1.259 177.136 176.000 -0.206 0.000 0.970 90 Q CA 0.939 56.306 55.803 -0.725 0.000 0.865 90 Q CB -0.403 28.183 28.738 -0.252 0.000 0.922 90 Q HN 0.233 nan 8.270 nan 0.000 0.445 91 N N 1.401 119.975 118.700 -0.209 0.000 2.120 91 N HA -0.041 4.703 4.740 0.006 0.000 0.188 91 N C 2.052 177.537 175.510 -0.041 0.000 1.024 91 N CA 1.150 54.149 53.050 -0.086 0.000 0.852 91 N CB -0.302 38.060 38.487 -0.207 0.000 1.003 91 N HN 0.285 nan 8.380 nan 0.000 0.424 92 L N -0.878 120.267 121.223 -0.131 0.000 2.093 92 L HA -0.124 4.219 4.340 0.006 0.000 0.208 92 L C 2.175 179.149 176.870 0.174 0.000 1.085 92 L CA 0.770 55.599 54.840 -0.017 0.000 0.755 92 L CB -0.448 41.567 42.059 -0.074 0.000 0.904 92 L HN 0.221 nan 8.230 nan 0.000 0.435 93 W N 0.868 122.198 121.300 0.049 0.000 2.335 93 W HA -0.206 4.458 4.660 0.006 0.000 0.311 93 W C 2.616 179.200 176.519 0.107 0.000 1.213 93 W CA 1.203 58.589 57.345 0.069 0.000 1.274 93 W CB -1.015 28.483 29.460 0.064 0.000 1.148 93 W HN 0.217 nan 8.180 nan 0.000 0.498 94 E N 0.380 120.795 120.200 0.359 0.000 2.085 94 E HA -0.196 4.157 4.350 0.006 0.000 0.194 94 E C 2.131 178.917 176.600 0.310 0.000 0.994 94 E CA 1.204 57.786 56.400 0.303 0.000 0.801 94 E CB -0.737 29.119 29.700 0.261 0.000 0.743 94 E HN 0.023 nan 8.360 nan 0.000 0.453 95 L N 0.624 122.004 121.223 0.262 0.000 2.046 95 L HA -0.182 4.162 4.340 0.006 0.000 0.208 95 L C 2.151 179.206 176.870 0.309 0.000 1.077 95 L CA 1.768 56.767 54.840 0.266 0.000 0.747 95 L CB -0.639 41.511 42.059 0.151 0.000 0.896 95 L HN 0.186 nan 8.230 nan 0.000 0.432 96 Q N -0.234 119.718 119.800 0.253 0.000 2.135 96 Q HA -0.246 4.098 4.340 0.006 0.000 0.204 96 Q C 2.220 178.343 176.000 0.205 0.000 0.981 96 Q CA 1.527 57.456 55.803 0.210 0.000 0.856 96 Q CB -0.240 28.608 28.738 0.183 0.000 0.902 96 Q HN 0.564 nan 8.270 nan 0.000 0.425 97 K N -0.808 119.739 120.400 0.246 0.000 2.103 97 K HA -0.193 4.131 4.320 0.006 0.000 0.207 97 K C 1.770 178.523 176.600 0.254 0.000 1.048 97 K CA 1.369 57.788 56.287 0.220 0.000 0.930 97 K CB -0.244 32.405 32.500 0.248 0.000 0.716 97 K HN 0.218 nan 8.250 nan 0.000 0.444 98 W N 1.451 122.863 121.300 0.186 0.000 2.408 98 W HA -0.055 4.610 4.660 0.007 0.000 0.311 98 W C 1.547 178.142 176.519 0.126 0.000 1.190 98 W CA 0.985 58.452 57.345 0.202 0.000 1.321 98 W CB -0.322 29.325 29.460 0.311 0.000 1.143 98 W HN -0.122 nan 8.180 nan 0.000 0.501 99 L N 0.825 122.165 121.223 0.195 0.000 2.051 99 L HA -0.284 4.060 4.340 0.006 0.000 0.214 99 L C 2.160 178.939 176.870 -0.152 0.000 1.076 99 L CA 1.801 56.617 54.840 -0.040 0.000 0.758 99 L CB -0.805 41.317 42.059 0.105 0.000 0.890 99 L HN -0.059 nan 8.230 nan 0.000 0.433 100 K N -0.132 120.233 120.400 -0.058 0.000 2.487 100 K HA 0.006 4.329 4.320 0.006 0.000 0.192 100 K C 0.265 176.809 176.600 -0.094 0.000 1.027 100 K CA -0.001 56.251 56.287 -0.059 0.000 1.054 100 K CB 0.181 32.679 32.500 -0.004 0.000 0.824 100 K HN 0.117 nan 8.250 nan 0.000 0.510 101 K N 1.446 121.748 120.400 -0.165 0.000 3.071 101 K HA -0.187 4.136 4.320 0.006 0.000 0.265 101 K C -1.129 175.441 176.600 -0.050 0.000 1.060 101 K CA 0.594 56.787 56.287 -0.156 0.000 0.767 101 K CB -1.322 31.079 32.500 -0.165 0.000 1.241 101 K HN 0.381 nan 8.250 nan 0.000 0.486 102 E N 1.502 121.702 120.200 0.001 0.000 2.373 102 E HA 0.085 4.439 4.350 0.006 0.000 0.267 102 E C -1.998 174.631 176.600 0.049 0.000 1.032 102 E CA -1.724 54.694 56.400 0.030 0.000 0.889 102 E CB 0.439 30.171 29.700 0.053 0.000 0.984 102 E HN 0.074 nan 8.360 nan 0.000 0.425 103 P HA -0.018 nan 4.420 nan 0.000 0.267 103 P C 0.510 177.849 177.300 0.065 0.000 1.205 103 P CA 0.398 63.525 63.100 0.045 0.000 0.765 103 P CB 0.721 32.439 31.700 0.029 0.000 0.828 104 G N 1.390 110.236 108.800 0.077 0.000 2.175 104 G HA2 -0.116 3.848 3.960 0.006 0.000 0.244 104 G HA3 -0.116 3.848 3.960 0.006 0.000 0.244 104 G C 0.410 175.397 174.900 0.145 0.000 0.982 104 G CA 0.051 45.208 45.100 0.094 0.000 0.641 104 G HN 0.881 nan 8.290 nan 0.000 0.527 105 A N -0.310 122.616 122.820 0.176 0.000 2.386 105 A HA 0.644 4.968 4.320 0.006 0.000 0.246 105 A C 0.208 177.971 177.584 0.299 0.000 1.089 105 A CA 0.019 52.226 52.037 0.283 0.000 0.790 105 A CB 0.316 19.517 19.000 0.334 0.000 1.042 105 A HN 1.334 nan 8.150 nan 0.000 0.497 106 F N 0.598 120.670 119.950 0.202 0.000 2.471 106 F HA 0.291 4.822 4.527 0.005 0.000 0.353 106 F C 0.409 176.208 175.800 -0.002 0.000 1.113 106 F CA -0.264 57.736 58.000 0.000 0.000 1.262 106 F CB 0.628 39.506 39.000 -0.203 0.000 1.146 106 F HN 0.577 nan 8.300 nan 0.000 0.578 107 D N 5.333 125.192 120.400 -0.902 0.000 2.393 107 D HA 0.047 4.691 4.640 0.006 0.000 0.232 107 D C -0.202 175.747 176.300 -0.585 0.000 1.192 107 D CA -0.056 53.642 54.000 -0.503 0.000 0.882 107 D CB 0.012 40.603 40.800 -0.349 0.000 1.038 107 D HN 0.559 nan 8.370 nan 0.000 0.499 108 W N 2.583 123.872 121.300 -0.018 0.000 3.353 108 W HA 0.091 4.754 4.660 0.005 0.000 0.304 108 W C 2.131 178.705 176.519 0.092 0.000 1.273 108 W CA -0.372 57.008 57.345 0.058 0.000 1.773 108 W CB 0.238 29.687 29.460 -0.017 0.000 1.095 108 W HN 0.328 nan 8.180 nan 0.000 0.676 109 S N 1.326 117.177 115.700 0.252 0.000 2.359 109 S HA -0.187 4.287 4.470 0.006 0.000 0.224 109 S C -0.594 174.147 174.600 0.234 0.000 1.035 109 S CA 1.415 59.749 58.200 0.223 0.000 1.018 109 S CB -1.474 61.813 63.200 0.145 0.000 0.876 109 S HN 0.142 nan 8.310 nan 0.000 0.448 110 P HA -0.003 nan 4.420 nan 0.000 0.217 110 P C 1.513 179.098 177.300 0.475 0.000 1.150 110 P CA 0.686 64.000 63.100 0.357 0.000 0.832 110 P CB -0.128 31.810 31.700 0.398 0.000 0.787 111 V N -0.437 119.696 119.914 0.364 0.000 2.358 111 V HA -0.176 3.947 4.120 0.006 0.000 0.246 111 V C 2.485 178.727 176.094 0.245 0.000 1.047 111 V CA 1.649 64.079 62.300 0.216 0.000 1.035 111 V CB -1.161 30.856 31.823 0.324 0.000 0.658 111 V HN -0.044 nan 8.190 nan 0.000 0.452 112 V N -0.205 119.862 119.914 0.253 0.000 2.343 112 V HA -0.257 3.867 4.120 0.006 0.000 0.247 112 V C 2.555 178.753 176.094 0.173 0.000 1.051 112 V CA 2.537 64.950 62.300 0.189 0.000 1.036 112 V CB -1.054 30.891 31.823 0.204 0.000 0.654 112 V HN 0.595 nan 8.190 nan 0.000 0.451 113 T N -0.951 113.723 114.554 0.200 0.000 2.674 113 T HA -0.253 4.101 4.350 0.006 0.000 0.265 113 T C 1.756 176.552 174.700 0.161 0.000 1.039 113 T CA 2.144 64.341 62.100 0.160 0.000 1.150 113 T CB -0.423 68.544 68.868 0.166 0.000 0.864 113 T HN 0.508 nan 8.240 nan 0.000 0.427 114 Y N 1.699 122.088 120.300 0.147 0.000 2.069 114 Y HA -0.248 4.304 4.550 0.004 0.000 0.278 114 Y C 2.415 178.336 175.900 0.035 0.000 1.175 114 Y CA 1.252 59.432 58.100 0.133 0.000 1.134 114 Y CB -0.684 37.911 38.460 0.225 0.000 0.965 114 Y HN -0.022 nan 8.280 nan 0.000 0.498 115 V N -1.342 118.669 119.914 0.163 0.000 2.295 115 V HA -0.391 3.733 4.120 0.006 0.000 0.246 115 V C 2.582 178.636 176.094 -0.067 0.000 1.049 115 V CA 1.834 64.162 62.300 0.047 0.000 1.024 115 V CB -1.103 30.776 31.823 0.093 0.000 0.648 115 V HN 0.622 nan 8.190 nan 0.000 0.447 116 C N 0.200 119.487 119.300 -0.022 0.000 2.413 116 C HA -0.181 4.282 4.460 0.006 0.000 0.276 116 C C 2.532 177.452 174.990 -0.117 0.000 1.248 116 C CA 1.081 60.073 59.018 -0.044 0.000 1.742 116 C CB -1.143 26.599 27.740 0.004 0.000 2.017 116 C HN 0.616 nan 8.230 nan 0.000 0.481 117 D N 0.924 121.234 120.400 -0.150 0.000 2.092 117 D HA -0.113 4.531 4.640 0.006 0.000 0.193 117 D C 2.047 178.153 176.300 -0.324 0.000 0.994 117 D CA 1.067 54.938 54.000 -0.215 0.000 0.828 117 D CB -0.615 40.038 40.800 -0.245 0.000 0.963 117 D HN 0.423 nan 8.370 nan 0.000 0.450 118 L N 0.625 121.572 121.223 -0.459 0.000 2.013 118 L HA -0.203 4.140 4.340 0.006 0.000 0.212 118 L C 2.121 178.468 176.870 -0.872 0.000 1.073 118 L CA 1.411 55.840 54.840 -0.686 0.000 0.753 118 L CB -0.409 41.201 42.059 -0.747 0.000 0.890 118 L HN 0.060 nan 8.230 nan 0.000 0.432 119 E N -0.658 119.192 120.200 -0.584 0.000 2.482 119 E HA -0.010 4.344 4.350 0.006 0.000 0.196 119 E C 1.200 177.711 176.600 -0.148 0.000 1.047 119 E CA 0.502 56.704 56.400 -0.331 0.000 0.869 119 E CB 0.150 29.799 29.700 -0.085 0.000 0.836 119 E HN 0.602 nan 8.360 nan 0.000 0.520 120 G N 1.523 110.221 108.800 -0.171 0.000 2.138 120 G HA2 -0.289 3.675 3.960 0.006 0.000 0.193 120 G HA3 -0.289 3.675 3.960 0.006 0.000 0.193 120 G C 0.051 174.915 174.900 -0.061 0.000 0.998 120 G CA -0.178 44.866 45.100 -0.094 0.000 0.668 120 G HN 0.376 nan 8.290 nan 0.000 0.516 121 N N -1.368 117.292 118.700 -0.067 0.000 2.708 121 N HA -0.244 4.500 4.740 0.006 0.000 0.249 121 N C 1.529 177.028 175.510 -0.018 0.000 1.097 121 N CA 0.997 54.024 53.050 -0.038 0.000 0.710 121 N CB -0.418 38.048 38.487 -0.036 0.000 1.032 121 N HN 0.689 nan 8.380 nan 0.000 0.551 122 R N -0.038 120.455 120.500 -0.012 0.000 2.115 122 R HA 0.022 4.365 4.340 0.006 0.000 0.230 122 R C 1.133 177.436 176.300 0.006 0.000 1.111 122 R CA 1.484 57.584 56.100 0.001 0.000 0.976 122 R CB 0.040 30.346 30.300 0.010 0.000 0.870 122 R HN 0.540 nan 8.270 nan 0.000 0.445 123 M N -1.635 117.969 119.600 0.006 0.000 2.691 123 M HA 0.520 5.003 4.480 0.006 0.000 0.293 123 M C -0.955 175.355 176.300 0.017 0.000 1.259 123 M CA -1.083 54.225 55.300 0.014 0.000 0.827 123 M CB 2.035 34.648 32.600 0.021 0.000 1.753 123 M HN -0.383 nan 8.290 nan 0.000 0.465 124 K N 0.417 120.832 120.400 0.025 0.000 2.139 124 K HA 0.460 4.784 4.320 0.006 0.000 0.243 124 K C 1.041 177.671 176.600 0.050 0.000 0.983 124 K CA 0.058 56.364 56.287 0.033 0.000 0.890 124 K CB 1.635 34.153 32.500 0.029 0.000 1.090 124 K HN 0.974 nan 8.250 nan 0.000 0.445 125 G N 2.251 111.091 108.800 0.066 0.000 2.681 125 G HA2 -0.252 3.712 3.960 0.006 0.000 0.220 125 G HA3 -0.252 3.712 3.960 0.006 0.000 0.220 125 G C -1.161 173.800 174.900 0.102 0.000 1.210 125 G CA 0.980 46.138 45.100 0.097 0.000 0.783 125 G HN 0.453 nan 8.290 nan 0.000 0.609 126 P HA -0.105 nan 4.420 nan 0.000 0.216 126 P C 1.675 179.005 177.300 0.051 0.000 1.154 126 P CA 1.762 64.900 63.100 0.063 0.000 0.865 126 P CB -0.130 31.595 31.700 0.041 0.000 0.789 127 E N -0.397 119.830 120.200 0.045 0.000 2.072 127 E HA -0.213 4.141 4.350 0.006 0.000 0.191 127 E C 2.017 178.646 176.600 0.048 0.000 0.985 127 E CA 1.035 57.457 56.400 0.036 0.000 0.801 127 E CB -0.376 29.341 29.700 0.029 0.000 0.750 127 E HN 0.129 nan 8.360 nan 0.000 0.452 128 K N 1.819 122.258 120.400 0.064 0.000 2.026 128 K HA -0.180 4.144 4.320 0.006 0.000 0.208 128 K C 1.818 178.485 176.600 0.112 0.000 1.048 128 K CA 1.630 57.963 56.287 0.076 0.000 0.929 128 K CB -0.084 32.463 32.500 0.079 0.000 0.713 128 K HN 0.094 nan 8.250 nan 0.000 0.439 129 E N -0.043 120.253 120.200 0.159 0.000 2.058 129 E HA -0.228 4.126 4.350 0.006 0.000 0.194 129 E C 1.997 178.658 176.600 0.102 0.000 0.997 129 E CA 1.412 57.962 56.400 0.249 0.000 0.801 129 E CB -0.149 29.727 29.700 0.294 0.000 0.746 129 E HN 0.324 nan 8.360 nan 0.000 0.450 130 E N 1.450 121.669 120.200 0.031 0.000 2.077 130 E HA -0.191 4.163 4.350 0.006 0.000 0.193 130 E C 1.844 178.448 176.600 0.006 0.000 0.989 130 E CA 1.294 57.685 56.400 -0.016 0.000 0.800 130 E CB -0.037 29.653 29.700 -0.017 0.000 0.746 130 E HN 0.057 nan 8.360 nan 0.000 0.452 131 K N -0.439 119.979 120.400 0.030 0.000 2.032 131 K HA -0.182 4.142 4.320 0.006 0.000 0.209 131 K C 2.103 178.725 176.600 0.037 0.000 1.048 131 K CA 1.447 57.751 56.287 0.029 0.000 0.927 131 K CB -0.288 32.231 32.500 0.031 0.000 0.712 131 K HN 0.189 nan 8.250 nan 0.000 0.441 132 L N 1.420 122.686 121.223 0.072 0.000 2.056 132 L HA -0.115 4.229 4.340 0.006 0.000 0.207 132 L C 2.148 179.079 176.870 0.101 0.000 1.078 132 L CA 1.485 56.376 54.840 0.085 0.000 0.749 132 L CB -0.392 41.748 42.059 0.134 0.000 0.901 132 L HN 0.087 nan 8.230 nan 0.000 0.433 133 R N -0.550 120.007 120.500 0.095 0.000 2.096 133 R HA -0.166 4.178 4.340 0.006 0.000 0.240 133 R C 2.262 178.562 176.300 -0.000 0.000 1.139 133 R CA 1.974 58.076 56.100 0.004 0.000 0.952 133 R CB -0.369 29.843 30.300 -0.148 0.000 0.854 133 R HN 0.431 nan 8.270 nan 0.000 0.436 134 R N -0.090 120.408 120.500 -0.003 0.000 2.115 134 R HA 0.002 4.346 4.340 0.006 0.000 0.230 134 R C 2.147 178.450 176.300 0.005 0.000 1.111 134 R CA 1.182 57.280 56.100 -0.003 0.000 0.976 134 R CB -0.372 29.925 30.300 -0.005 0.000 0.870 134 R HN 0.216 nan 8.270 nan 0.000 0.445 135 A N 1.881 124.708 122.820 0.011 0.000 1.968 135 A HA 0.007 4.330 4.320 0.006 0.000 0.217 135 A C 1.396 178.982 177.584 0.003 0.000 1.169 135 A CA 0.445 52.487 52.037 0.009 0.000 0.638 135 A CB -0.234 18.770 19.000 0.006 0.000 0.812 135 A HN 0.130 nan 8.150 nan 0.000 0.446 136 I N 0.969 121.544 120.570 0.009 0.000 2.406 136 I HA 0.027 4.201 4.170 0.006 0.000 0.293 136 I C 0.872 176.993 176.117 0.007 0.000 1.101 136 I CA -0.322 60.981 61.300 0.005 0.000 1.334 136 I CB 0.798 38.814 38.000 0.027 0.000 1.421 136 I HN 0.133 nan 8.210 nan 0.000 0.513 137 K N 4.990 125.390 120.400 -0.001 0.000 2.276 137 K HA 0.206 4.530 4.320 0.006 0.000 0.198 137 K C 0.300 176.901 176.600 0.001 0.000 1.052 137 K CA 0.743 57.031 56.287 0.001 0.000 0.984 137 K CB 0.297 32.798 32.500 0.001 0.000 0.836 137 K HN 0.593 nan 8.250 nan 0.000 0.490 138 Q N 0.210 120.008 119.800 -0.004 0.000 2.389 138 Q HA 0.457 4.801 4.340 0.006 0.000 0.277 138 Q C -1.297 174.699 176.000 -0.007 0.000 1.082 138 Q CA -0.707 55.094 55.803 -0.003 0.000 0.810 138 Q CB 3.225 31.959 28.738 -0.008 0.000 1.374 138 Q HN -0.240 nan 8.270 nan 0.000 0.422 139 V N 3.293 123.208 119.914 0.002 0.000 2.357 139 V HA 0.435 4.558 4.120 0.006 0.000 0.281 139 V C -0.757 175.332 176.094 -0.008 0.000 1.015 139 V CA -0.404 61.896 62.300 0.001 0.000 0.827 139 V CB 0.815 32.657 31.823 0.032 0.000 1.018 139 V HN 0.556 nan 8.190 nan 0.000 0.432 140 L N 2.911 124.116 121.223 -0.031 0.000 2.342 140 L HA 0.659 5.003 4.340 0.006 0.000 0.271 140 L C -0.071 176.761 176.870 -0.062 0.000 1.008 140 L CA -1.111 53.706 54.840 -0.038 0.000 0.818 140 L CB 2.186 44.224 42.059 -0.035 0.000 1.296 140 L HN 0.355 nan 8.230 nan 0.000 0.427 141 K N 1.414 121.773 120.400 -0.068 0.000 2.401 141 K HA 0.359 4.682 4.320 0.006 0.000 0.278 141 K C -0.675 175.886 176.600 -0.065 0.000 1.018 141 K CA -0.081 56.147 56.287 -0.097 0.000 0.981 141 K CB 0.496 32.931 32.500 -0.108 0.000 0.933 141 K HN 0.736 nan 8.250 nan 0.000 0.477 142 C N 1.142 120.409 119.300 -0.055 0.000 3.171 142 C HA 0.779 5.243 4.460 0.006 0.000 0.308 142 C C -1.508 173.524 174.990 0.071 0.000 1.334 142 C CA -1.044 57.966 59.018 -0.013 0.000 1.473 142 C CB 1.699 29.415 27.740 -0.040 0.000 1.866 142 C HN 0.824 nan 8.230 nan 0.000 0.465 143 D N 0.787 121.222 120.400 0.059 0.000 2.616 143 D HA 0.315 4.959 4.640 0.006 0.000 0.238 143 D C 0.800 177.083 176.300 -0.028 0.000 1.354 143 D CA -0.239 53.799 54.000 0.064 0.000 0.970 143 D CB 1.964 42.847 40.800 0.138 0.000 1.369 143 D HN 1.066 nan 8.370 nan 0.000 0.585 144 V N 2.106 121.975 119.914 -0.075 0.000 2.867 144 V HA -0.092 4.032 4.120 0.006 0.000 0.260 144 V C 1.699 177.750 176.094 -0.073 0.000 1.099 144 V CA 2.196 64.448 62.300 -0.080 0.000 1.122 144 V CB -1.374 30.387 31.823 -0.103 0.000 0.708 144 V HN 0.679 nan 8.190 nan 0.000 0.490 145 T N -3.197 111.308 114.554 -0.081 0.000 3.113 145 T HA 0.090 4.443 4.350 0.006 0.000 0.256 145 T C 0.846 175.522 174.700 -0.039 0.000 1.131 145 T CA 0.117 62.179 62.100 -0.064 0.000 1.074 145 T CB -0.241 68.576 68.868 -0.084 0.000 0.944 145 T HN 0.540 nan 8.240 nan 0.000 0.516 146 Q N 1.793 121.575 119.800 -0.030 0.000 2.241 146 Q HA 0.381 4.724 4.340 0.006 0.000 0.254 146 Q C 1.400 177.391 176.000 -0.014 0.000 0.917 146 Q CA 0.078 55.872 55.803 -0.014 0.000 0.919 146 Q CB 1.825 30.562 28.738 -0.001 0.000 1.237 146 Q HN 0.464 nan 8.270 nan 0.000 0.434 147 S N 2.028 117.722 115.700 -0.010 0.000 2.419 147 S HA -0.170 4.304 4.470 0.006 0.000 0.235 147 S C 0.434 175.029 174.600 -0.008 0.000 1.019 147 S CA 1.062 59.257 58.200 -0.009 0.000 0.982 147 S CB 0.139 63.335 63.200 -0.006 0.000 0.789 147 S HN 0.599 nan 8.310 nan 0.000 0.490 148 Q N 1.295 121.091 119.800 -0.007 0.000 2.571 148 Q HA 0.356 4.700 4.340 0.006 0.000 0.243 148 Q C -2.240 173.756 176.000 -0.007 0.000 1.055 148 Q CA -2.205 53.594 55.803 -0.007 0.000 0.815 148 Q CB 1.747 30.483 28.738 -0.004 0.000 1.151 148 Q HN 0.279 nan 8.270 nan 0.000 0.519 149 P HA -0.162 nan 4.420 nan 0.000 0.218 149 P C 0.374 177.667 177.300 -0.012 0.000 1.148 149 P CA 1.164 64.255 63.100 -0.015 0.000 0.822 149 P CB 0.322 32.006 31.700 -0.027 0.000 0.784 150 L N -2.038 119.176 121.223 -0.015 0.000 2.728 150 L HA 0.334 4.678 4.340 0.006 0.000 0.235 150 L C 1.220 178.083 176.870 -0.012 0.000 1.197 150 L CA 0.241 55.071 54.840 -0.017 0.000 0.992 150 L CB -0.988 41.058 42.059 -0.021 0.000 1.263 150 L HN 0.105 nan 8.230 nan 0.000 0.484 151 G N 0.037 108.834 108.800 -0.006 0.000 2.153 151 G HA2 -0.268 3.696 3.960 0.006 0.000 0.252 151 G HA3 -0.268 3.696 3.960 0.006 0.000 0.252 151 G C 0.955 175.853 174.900 -0.004 0.000 0.994 151 G CA 0.271 45.369 45.100 -0.003 0.000 0.698 151 G HN 0.717 nan 8.290 nan 0.000 0.521 152 G N -2.253 106.544 108.800 -0.005 0.000 2.143 152 G HA2 0.051 4.015 3.960 0.006 0.000 0.249 152 G HA3 0.051 4.015 3.960 0.006 0.000 0.249 152 G C 1.064 175.961 174.900 -0.004 0.000 0.981 152 G CA 1.224 46.322 45.100 -0.004 0.000 0.665 152 G HN 2.298 nan 8.290 nan 0.000 0.528 153 V N -1.234 118.676 119.914 -0.005 0.000 2.901 153 V HA 0.552 4.676 4.120 0.006 0.000 0.307 153 V C 0.927 177.019 176.094 -0.004 0.000 1.084 153 V CA 0.412 62.709 62.300 -0.005 0.000 1.184 153 V CB 1.232 33.051 31.823 -0.006 0.000 0.941 153 V HN 0.550 nan 8.190 nan 0.000 0.493 154 S N 5.871 121.570 115.700 -0.002 0.000 2.416 154 S HA 0.557 5.031 4.470 0.006 0.000 0.302 154 S C -0.208 174.392 174.600 -0.000 0.000 1.120 154 S CA -0.310 57.889 58.200 -0.001 0.000 1.067 154 S CB -0.782 62.418 63.200 0.000 0.000 1.057 154 S HN 0.584 nan 8.310 nan 0.000 0.518 155 L N 3.943 125.166 121.223 -0.000 0.000 2.323 155 L HA 0.592 4.936 4.340 0.006 0.000 0.265 155 L C -2.084 174.789 176.870 0.005 0.000 1.012 155 L CA -2.484 52.357 54.840 0.002 0.000 0.820 155 L CB 0.878 42.936 42.059 -0.002 0.000 1.334 155 L HN 0.307 nan 8.230 nan 0.000 0.427 156 P HA 0.221 nan 4.420 nan 0.000 0.270 156 P C -2.568 174.742 177.300 0.016 0.000 1.223 156 P CA -1.059 62.049 63.100 0.014 0.000 0.785 156 P CB -0.467 31.245 31.700 0.021 0.000 0.923 157 P HA 0.133 nan 4.420 nan 0.000 0.264 157 P C -0.561 176.761 177.300 0.038 0.000 1.193 157 P CA 0.261 63.375 63.100 0.022 0.000 0.763 157 P CB 0.159 31.870 31.700 0.019 0.000 0.810 158 A N 3.090 125.933 122.820 0.038 0.000 2.371 158 A HA 0.135 4.459 4.320 0.006 0.000 0.257 158 A C 1.049 178.690 177.584 0.094 0.000 1.089 158 A CA -0.205 51.863 52.037 0.052 0.000 0.794 158 A CB 0.140 19.150 19.000 0.017 0.000 1.029 158 A HN 0.516 nan 8.150 nan 0.000 0.488 159 D N -0.304 120.195 120.400 0.165 0.000 2.289 159 D HA 0.060 4.704 4.640 0.006 0.000 0.207 159 D C 0.076 176.588 176.300 0.353 0.000 0.966 159 D CA 0.988 55.154 54.000 0.276 0.000 0.868 159 D CB 0.282 41.329 40.800 0.412 0.000 0.943 159 D HN 0.448 nan 8.370 nan 0.000 0.514 160 C N 0.958 120.361 119.300 0.171 0.000 2.891 160 C HA 0.531 4.995 4.460 0.006 0.000 0.342 160 C C -1.704 173.253 174.990 -0.055 0.000 1.126 160 C CA -0.930 58.131 59.018 0.073 0.000 1.322 160 C CB 0.569 28.208 27.740 -0.169 0.000 1.763 160 C HN 0.043 nan 8.230 nan 0.000 0.491 161 L N 5.699 126.926 121.223 0.006 0.000 2.287 161 L HA 0.779 5.122 4.340 0.006 0.000 0.287 161 L C -0.614 176.232 176.870 -0.041 0.000 1.022 161 L CA -0.213 54.605 54.840 -0.036 0.000 0.814 161 L CB 1.314 43.369 42.059 -0.007 0.000 1.217 161 L HN 0.756 nan 8.230 nan 0.000 0.420 162 L N 4.152 125.327 121.223 -0.080 0.000 2.329 162 L HA 0.777 5.121 4.340 0.006 0.000 0.279 162 L C -0.579 176.237 176.870 -0.090 0.000 1.014 162 L CA 0.253 55.057 54.840 -0.059 0.000 0.814 162 L CB 1.888 43.898 42.059 -0.081 0.000 1.257 162 L HN 0.626 nan 8.230 nan 0.000 0.424 163 S N 2.213 117.864 115.700 -0.081 0.000 2.720 163 S HA 0.651 5.125 4.470 0.006 0.000 0.278 163 S C -0.937 173.606 174.600 -0.095 0.000 1.172 163 S CA -0.229 57.913 58.200 -0.097 0.000 1.019 163 S CB 0.709 63.856 63.200 -0.089 0.000 1.049 163 S HN 0.908 nan 8.310 nan 0.000 0.483 164 T N 2.505 116.994 114.554 -0.109 0.000 2.770 164 T HA 0.592 4.946 4.350 0.006 0.000 0.283 164 T C 0.560 175.228 174.700 -0.053 0.000 0.988 164 T CA -0.715 61.335 62.100 -0.083 0.000 0.957 164 T CB 0.542 69.365 68.868 -0.076 0.000 0.930 164 T HN 0.908 nan 8.240 nan 0.000 0.443 165 L N 1.113 122.302 121.223 -0.057 0.000 3.843 165 L HA -0.241 4.103 4.340 0.006 0.000 0.411 165 L C 1.483 178.303 176.870 -0.083 0.000 1.205 165 L CA 0.400 55.209 54.840 -0.052 0.000 0.945 165 L CB -2.196 39.857 42.059 -0.009 0.000 1.929 165 L HN 0.939 nan 8.230 nan 0.000 0.934 166 C N -1.085 118.176 119.300 -0.066 0.000 2.393 166 C HA 0.205 4.669 4.460 0.006 0.000 0.332 166 C C 2.266 177.240 174.990 -0.028 0.000 1.423 166 C CA 0.662 59.625 59.018 -0.091 0.000 2.097 166 C CB -0.260 27.405 27.740 -0.125 0.000 2.274 166 C HN 0.528 nan 8.230 nan 0.000 0.570 167 L N 1.734 122.974 121.223 0.029 0.000 2.056 167 L HA -0.045 4.298 4.340 0.006 0.000 0.207 167 L C 2.079 179.090 176.870 0.235 0.000 1.078 167 L CA 2.084 56.971 54.840 0.079 0.000 0.749 167 L CB -0.795 41.267 42.059 0.004 0.000 0.901 167 L HN 0.332 nan 8.230 nan 0.000 0.433 168 D N -0.515 120.055 120.400 0.283 0.000 2.133 168 D HA -0.194 4.450 4.640 0.006 0.000 0.195 168 D C 2.190 178.622 176.300 0.220 0.000 0.997 168 D CA 1.523 55.677 54.000 0.257 0.000 0.840 168 D CB -0.085 40.841 40.800 0.211 0.000 0.947 168 D HN 0.364 nan 8.370 nan 0.000 0.452 169 A N 0.209 123.144 122.820 0.192 0.000 1.970 169 A HA 0.184 4.508 4.320 0.006 0.000 0.216 169 A C 2.114 179.808 177.584 0.184 0.000 1.170 169 A CA 1.507 53.705 52.037 0.269 0.000 0.645 169 A CB -0.226 18.960 19.000 0.309 0.000 0.816 169 A HN 0.210 nan 8.150 nan 0.000 0.447 170 A N -1.864 120.993 122.820 0.062 0.000 2.218 170 A HA 0.316 4.640 4.320 0.006 0.000 0.209 170 A C 0.568 178.168 177.584 0.027 0.000 1.168 170 A CA 0.465 52.482 52.037 -0.033 0.000 0.804 170 A CB -0.469 18.452 19.000 -0.131 0.000 0.834 170 A HN 0.457 nan 8.150 nan 0.000 0.482 171 C N 0.651 120.018 119.300 0.111 0.000 2.340 171 C HA 0.445 4.909 4.460 0.006 0.000 0.323 171 C C -1.248 173.826 174.990 0.141 0.000 1.260 171 C CA -0.994 58.102 59.018 0.130 0.000 1.464 171 C CB 1.611 29.479 27.740 0.213 0.000 2.156 171 C HN 0.397 nan 8.230 nan 0.000 0.476 172 P HA -0.041 nan 4.420 nan 0.000 0.223 172 P C -0.159 177.204 177.300 0.103 0.000 1.151 172 P CA 1.535 64.706 63.100 0.118 0.000 0.787 172 P CB 0.224 31.982 31.700 0.097 0.000 0.788 173 D N -3.215 117.243 120.400 0.097 0.000 2.665 173 D HA 0.077 4.721 4.640 0.006 0.000 0.287 173 D C 0.559 176.912 176.300 0.088 0.000 1.266 173 D CA -0.848 53.197 54.000 0.074 0.000 0.830 173 D CB 0.051 40.886 40.800 0.059 0.000 1.356 173 D HN -0.291 nan 8.370 nan 0.000 0.437 174 L N 0.243 121.499 121.223 0.054 0.000 2.012 174 L HA 0.102 4.445 4.340 0.006 0.000 0.210 174 L C -1.067 175.876 176.870 0.121 0.000 1.073 174 L CA 2.021 56.902 54.840 0.068 0.000 0.748 174 L CB -1.585 40.480 42.059 0.010 0.000 0.891 174 L HN 0.428 nan 8.230 nan 0.000 0.431 175 P HA -0.200 nan 4.420 nan 0.000 0.216 175 P C 1.576 178.928 177.300 0.086 0.000 1.153 175 P CA 2.185 65.329 63.100 0.074 0.000 0.858 175 P CB -0.216 31.513 31.700 0.049 0.000 0.789 176 A N -1.694 121.182 122.820 0.093 0.000 1.902 176 A HA -0.236 4.088 4.320 0.006 0.000 0.217 176 A C 2.290 179.942 177.584 0.114 0.000 1.181 176 A CA 1.472 53.560 52.037 0.084 0.000 0.623 176 A CB -1.903 17.143 19.000 0.077 0.000 0.818 176 A HN 0.158 nan 8.150 nan 0.000 0.443 177 Y N 0.662 120.979 120.300 0.027 0.000 2.128 177 Y HA -0.247 4.306 4.550 0.006 0.000 0.284 177 Y C 2.567 178.487 175.900 0.034 0.000 1.154 177 Y CA 2.182 60.302 58.100 0.034 0.000 1.149 177 Y CB -0.239 38.247 38.460 0.044 0.000 0.976 177 Y HN 0.269 nan 8.280 nan 0.000 0.505 178 R N -0.976 119.633 120.500 0.182 0.000 2.096 178 R HA -0.173 4.171 4.340 0.006 0.000 0.240 178 R C 2.164 178.474 176.300 0.015 0.000 1.139 178 R CA 2.061 58.214 56.100 0.087 0.000 0.952 178 R CB -0.886 29.474 30.300 0.100 0.000 0.854 178 R HN 0.293 nan 8.270 nan 0.000 0.436 179 T N 0.910 115.475 114.554 0.020 0.000 2.708 179 T HA -0.130 4.224 4.350 0.006 0.000 0.266 179 T C 1.980 176.662 174.700 -0.029 0.000 1.037 179 T CA 1.397 63.498 62.100 0.001 0.000 1.146 179 T CB -0.281 68.593 68.868 0.010 0.000 0.865 179 T HN 0.409 nan 8.240 nan 0.000 0.435 180 A N 1.277 124.061 122.820 -0.059 0.000 1.883 180 A HA -0.046 4.278 4.320 0.006 0.000 0.217 180 A C 2.315 179.828 177.584 -0.117 0.000 1.186 180 A CA 1.350 53.327 52.037 -0.100 0.000 0.624 180 A CB -0.943 17.973 19.000 -0.140 0.000 0.822 180 A HN 0.477 nan 8.150 nan 0.000 0.444 181 L N -1.282 119.846 121.223 -0.158 0.000 2.046 181 L HA -0.193 4.151 4.340 0.006 0.000 0.208 181 L C 2.824 179.696 176.870 0.004 0.000 1.077 181 L CA 1.771 56.549 54.840 -0.105 0.000 0.747 181 L CB -0.438 41.560 42.059 -0.102 0.000 0.896 181 L HN 0.468 nan 8.230 nan 0.000 0.432 182 R N 0.212 120.715 120.500 0.005 0.000 2.073 182 R HA -0.173 4.171 4.340 0.006 0.000 0.234 182 R C 2.149 178.454 176.300 0.009 0.000 1.134 182 R CA 1.769 57.881 56.100 0.020 0.000 0.952 182 R CB -0.103 30.203 30.300 0.010 0.000 0.850 182 R HN 0.380 nan 8.270 nan 0.000 0.433 183 N N 0.772 119.466 118.700 -0.010 0.000 2.104 183 N HA -0.171 4.573 4.740 0.006 0.000 0.190 183 N C 1.829 177.334 175.510 -0.010 0.000 1.024 183 N CA 1.352 54.393 53.050 -0.014 0.000 0.853 183 N CB -0.292 38.179 38.487 -0.027 0.000 1.008 183 N HN 0.282 nan 8.380 nan 0.000 0.424 184 L N -0.143 121.073 121.223 -0.013 0.000 2.156 184 L HA 0.021 4.365 4.340 0.006 0.000 0.208 184 L C 2.363 179.249 176.870 0.028 0.000 1.095 184 L CA 1.003 55.838 54.840 -0.008 0.000 0.770 184 L CB -0.862 41.178 42.059 -0.031 0.000 0.914 184 L HN 0.184 nan 8.230 nan 0.000 0.439 185 G N 0.151 108.989 108.800 0.064 0.000 2.479 185 G HA2 -0.282 3.682 3.960 0.006 0.000 0.220 185 G HA3 -0.282 3.682 3.960 0.006 0.000 0.220 185 G C 1.763 176.685 174.900 0.036 0.000 1.115 185 G CA 0.996 46.151 45.100 0.093 0.000 0.757 185 G HN 0.517 nan 8.290 nan 0.000 0.560 186 S N 0.016 115.726 115.700 0.017 0.000 2.469 186 S HA 0.083 4.556 4.470 0.006 0.000 0.238 186 S C 2.025 176.628 174.600 0.005 0.000 0.998 186 S CA 0.670 58.872 58.200 0.004 0.000 0.957 186 S CB -0.188 63.011 63.200 -0.002 0.000 0.764 186 S HN 0.314 nan 8.310 nan 0.000 0.514 187 L N -0.121 121.108 121.223 0.010 0.000 2.554 187 L HA 0.439 4.783 4.340 0.006 0.000 0.225 187 L C 0.233 177.113 176.870 0.017 0.000 1.104 187 L CA -0.151 54.693 54.840 0.007 0.000 0.866 187 L CB 0.149 42.206 42.059 -0.003 0.000 1.047 187 L HN 0.296 nan 8.230 nan 0.000 0.468 188 L N 1.334 122.575 121.223 0.030 0.000 2.307 188 L HA 0.290 4.634 4.340 0.006 0.000 0.284 188 L C 0.298 177.184 176.870 0.027 0.000 1.023 188 L CA -0.605 54.262 54.840 0.045 0.000 0.810 188 L CB 1.164 43.275 42.059 0.086 0.000 1.231 188 L HN 0.049 nan 8.230 nan 0.000 0.423 189 K N 5.217 125.633 120.400 0.027 0.000 2.436 189 K HA 0.253 4.577 4.320 0.006 0.000 0.275 189 K C -2.415 174.174 176.600 -0.019 0.000 0.999 189 K CA -1.118 55.174 56.287 0.008 0.000 0.980 189 K CB -0.047 32.464 32.500 0.020 0.000 0.919 189 K HN 0.366 nan 8.250 nan 0.000 0.484 190 P HA -0.062 nan 4.420 nan 0.000 0.262 190 P C 0.500 177.757 177.300 -0.073 0.000 1.182 190 P CA 1.417 64.481 63.100 -0.061 0.000 0.761 190 P CB 0.596 32.265 31.700 -0.052 0.000 0.795 191 G N 1.783 110.516 108.800 -0.112 0.000 2.176 191 G HA2 -0.160 3.803 3.960 0.006 0.000 0.253 191 G HA3 -0.160 3.803 3.960 0.006 0.000 0.253 191 G C 0.615 175.346 174.900 -0.282 0.000 0.979 191 G CA -0.152 44.850 45.100 -0.163 0.000 0.641 191 G HN 0.880 nan 8.290 nan 0.000 0.530 192 G N -0.888 107.790 108.800 -0.203 0.000 2.557 192 G HA2 0.640 4.604 3.960 0.006 0.000 0.292 192 G HA3 0.640 4.604 3.960 0.006 0.000 0.292 192 G C -0.574 174.138 174.900 -0.314 0.000 1.237 192 G CA -0.952 44.031 45.100 -0.195 0.000 0.978 192 G HN 0.303 nan 8.290 nan 0.000 0.498 193 F N -0.751 119.288 119.950 0.148 0.000 2.458 193 F HA 0.431 4.962 4.527 0.007 0.000 0.336 193 F C 0.055 175.904 175.800 0.082 0.000 1.114 193 F CA -0.747 57.331 58.000 0.129 0.000 0.987 193 F CB 2.112 41.188 39.000 0.127 0.000 1.130 193 F HN 0.247 nan 8.300 nan 0.000 0.458 194 L N 4.828 126.171 121.223 0.199 0.000 2.264 194 L HA 0.716 5.060 4.340 0.006 0.000 0.289 194 L C -1.098 175.774 176.870 0.004 0.000 1.044 194 L CA -0.359 54.482 54.840 0.002 0.000 0.807 194 L CB 0.995 42.844 42.059 -0.350 0.000 1.192 194 L HN 0.378 nan 8.230 nan 0.000 0.425 195 V N 6.852 126.764 119.914 -0.003 0.000 2.409 195 V HA 0.568 4.692 4.120 0.006 0.000 0.291 195 V C -0.107 175.964 176.094 -0.038 0.000 1.020 195 V CA -0.385 61.892 62.300 -0.038 0.000 0.848 195 V CB 1.443 33.223 31.823 -0.073 0.000 0.990 195 V HN 0.916 nan 8.190 nan 0.000 0.430 196 M N 5.232 124.813 119.600 -0.032 0.000 2.446 196 M HA 0.782 5.266 4.480 0.006 0.000 0.294 196 M C -1.994 174.224 176.300 -0.136 0.000 1.158 196 M CA -0.430 54.861 55.300 -0.015 0.000 0.899 196 M CB 2.353 35.023 32.600 0.117 0.000 1.687 196 M HN 0.425 nan 8.290 nan 0.000 0.455 197 V N 3.251 122.997 119.914 -0.281 0.000 2.638 197 V HA 0.703 4.827 4.120 0.006 0.000 0.306 197 V C -1.119 174.606 176.094 -0.616 0.000 1.052 197 V CA -0.565 61.418 62.300 -0.528 0.000 0.885 197 V CB 2.117 33.804 31.823 -0.227 0.000 0.999 197 V HN 0.868 nan 8.190 nan 0.000 0.424 198 D N 1.367 121.135 120.400 -1.054 0.000 2.671 198 D HA 0.664 5.308 4.640 0.006 0.000 0.273 198 D C -0.532 175.610 176.300 -0.262 0.000 1.264 198 D CA -0.144 53.577 54.000 -0.464 0.000 0.788 198 D CB 2.561 43.305 40.800 -0.093 0.000 1.324 198 D HN 0.757 nan 8.370 nan 0.000 0.424 199 A N 0.848 123.685 122.820 0.029 0.000 2.351 199 A HA 0.617 4.941 4.320 0.006 0.000 0.257 199 A C -0.269 177.451 177.584 0.227 0.000 1.087 199 A CA -0.143 51.976 52.037 0.136 0.000 0.798 199 A CB 0.297 19.411 19.000 0.190 0.000 1.033 199 A HN 0.451 nan 8.150 nan 0.000 0.488 200 L N 1.251 122.608 121.223 0.223 0.000 2.322 200 L HA 0.371 4.715 4.340 0.006 0.000 0.279 200 L C 0.453 177.413 176.870 0.152 0.000 1.036 200 L CA -0.709 54.272 54.840 0.235 0.000 0.807 200 L CB 1.369 43.585 42.059 0.262 0.000 1.226 200 L HN 0.946 nan 8.230 nan 0.000 0.433 201 K N 0.390 120.861 120.400 0.118 0.000 3.012 201 K HA -0.190 4.134 4.320 0.006 0.000 0.259 201 K C -0.071 176.570 176.600 0.068 0.000 0.989 201 K CA 0.452 56.785 56.287 0.077 0.000 0.728 201 K CB -1.081 31.461 32.500 0.070 0.000 1.260 201 K HN 0.518 nan 8.250 nan 0.000 0.480 202 S N 0.221 115.970 115.700 0.082 0.000 2.462 202 S HA 0.410 4.883 4.470 0.006 0.000 0.294 202 S C 0.901 175.546 174.600 0.075 0.000 1.144 202 S CA -0.058 58.179 58.200 0.061 0.000 1.088 202 S CB 1.514 64.772 63.200 0.098 0.000 1.009 202 S HN 0.335 nan 8.310 nan 0.000 0.484 203 S N 3.290 119.021 115.700 0.052 0.000 2.540 203 S HA 0.331 4.805 4.470 0.006 0.000 0.222 203 S C -0.151 174.599 174.600 0.249 0.000 1.008 203 S CA -0.341 57.940 58.200 0.135 0.000 0.939 203 S CB -0.216 63.067 63.200 0.137 0.000 0.865 203 S HN 0.986 nan 8.310 nan 0.000 0.499 204 Y N -0.848 119.536 120.300 0.141 0.000 2.677 204 Y HA 0.709 5.263 4.550 0.007 0.000 0.334 204 Y C -1.503 174.547 175.900 0.249 0.000 1.196 204 Y CA -2.290 55.897 58.100 0.145 0.000 1.059 204 Y CB 0.267 38.747 38.460 0.033 0.000 1.315 204 Y HN 0.215 nan 8.280 nan 0.000 0.455 205 Y N 0.949 121.450 120.300 0.335 0.000 2.562 205 Y HA 0.866 5.420 4.550 0.006 0.000 0.345 205 Y C -1.484 174.686 175.900 0.451 0.000 1.045 205 Y CA -1.847 56.411 58.100 0.263 0.000 1.028 205 Y CB 1.775 40.305 38.460 0.117 0.000 1.297 205 Y HN 0.648 nan 8.280 nan 0.000 0.463 206 M N 4.024 123.890 119.600 0.443 0.000 2.578 206 M HA 0.503 4.987 4.480 0.006 0.000 0.321 206 M C -1.130 175.409 176.300 0.399 0.000 1.182 206 M CA -0.775 54.706 55.300 0.301 0.000 0.965 206 M CB 1.825 34.553 32.600 0.213 0.000 1.694 206 M HN 0.803 nan 8.290 nan 0.000 0.461 207 I N 1.660 122.413 120.570 0.306 0.000 2.502 207 I HA 0.440 4.614 4.170 0.006 0.000 0.276 207 I C 0.964 177.155 176.117 0.124 0.000 1.057 207 I CA -0.273 61.182 61.300 0.257 0.000 1.163 207 I CB 0.798 38.933 38.000 0.225 0.000 1.288 207 I HN 0.989 nan 8.210 nan 0.000 0.479 208 G N 4.937 113.783 108.800 0.077 0.000 2.629 208 G HA2 -0.331 3.633 3.960 0.006 0.000 0.313 208 G HA3 -0.331 3.633 3.960 0.006 0.000 0.313 208 G C 0.674 175.592 174.900 0.030 0.000 1.217 208 G CA 0.666 45.792 45.100 0.044 0.000 0.994 208 G HN 0.618 nan 8.290 nan 0.000 0.549 209 E N 1.083 121.288 120.200 0.008 0.000 2.442 209 E HA 0.079 4.433 4.350 0.006 0.000 0.195 209 E C 0.521 177.079 176.600 -0.071 0.000 1.030 209 E CA 0.088 56.473 56.400 -0.025 0.000 0.869 209 E CB 0.104 29.790 29.700 -0.022 0.000 0.857 209 E HN 0.385 nan 8.360 nan 0.000 0.505 210 Q N 1.766 121.525 119.800 -0.068 0.000 2.293 210 Q HA 0.149 4.493 4.340 0.006 0.000 0.263 210 Q C -0.360 175.433 176.000 -0.345 0.000 1.002 210 Q CA 0.342 56.011 55.803 -0.224 0.000 0.910 210 Q CB 1.187 29.842 28.738 -0.139 0.000 1.185 210 Q HN 0.027 nan 8.270 nan 0.000 0.401 211 K N 2.884 122.975 120.400 -0.516 0.000 2.182 211 K HA 0.508 4.831 4.320 0.006 0.000 0.262 211 K C -1.290 174.888 176.600 -0.704 0.000 0.957 211 K CA -0.412 55.622 56.287 -0.421 0.000 0.842 211 K CB 0.713 33.015 32.500 -0.330 0.000 1.099 211 K HN 0.288 nan 8.250 nan 0.000 0.438 212 F N 1.112 120.850 119.950 -0.353 0.000 2.540 212 F HA 0.303 4.833 4.527 0.006 0.000 0.317 212 F C 0.254 175.964 175.800 -0.150 0.000 1.104 212 F CA -0.583 57.176 58.000 -0.401 0.000 0.913 212 F CB 2.247 40.719 39.000 -0.880 0.000 1.170 212 F HN 0.397 nan 8.300 nan 0.000 0.450 213 S N 0.977 116.823 115.700 0.244 0.000 2.614 213 S HA 0.563 5.037 4.470 0.006 0.000 0.265 213 S C -0.315 174.499 174.600 0.357 0.000 1.303 213 S CA -0.555 57.815 58.200 0.283 0.000 1.000 213 S CB 1.473 64.857 63.200 0.306 0.000 0.935 213 S HN 0.591 nan 8.310 nan 0.000 0.551 214 S N 0.155 116.036 115.700 0.302 0.000 2.541 214 S HA 0.529 5.002 4.470 0.006 0.000 0.271 214 S C -1.552 173.162 174.600 0.190 0.000 1.133 214 S CA -0.754 57.614 58.200 0.279 0.000 0.876 214 S CB 0.937 64.314 63.200 0.295 0.000 1.105 214 S HN 0.509 nan 8.310 nan 0.000 0.470 215 L N 5.254 126.573 121.223 0.160 0.000 2.283 215 L HA 0.560 4.904 4.340 0.006 0.000 0.287 215 L C -2.327 174.577 176.870 0.057 0.000 1.073 215 L CA -1.603 53.294 54.840 0.095 0.000 0.822 215 L CB 0.813 42.916 42.059 0.073 0.000 1.186 215 L HN 0.400 nan 8.230 nan 0.000 0.436 216 P HA 0.251 nan 4.420 nan 0.000 0.280 216 P C -1.285 176.012 177.300 -0.005 0.000 1.300 216 P CA 0.050 63.172 63.100 0.037 0.000 0.785 216 P CB 0.555 32.279 31.700 0.040 0.000 0.874 217 L N 2.857 124.077 121.223 -0.005 0.000 2.386 217 L HA 0.630 4.974 4.340 0.006 0.000 0.271 217 L C 1.041 177.914 176.870 0.006 0.000 0.993 217 L CA -0.897 53.908 54.840 -0.057 0.000 0.819 217 L CB 2.383 44.340 42.059 -0.169 0.000 1.294 217 L HN 0.340 nan 8.230 nan 0.000 0.414 218 G N 0.673 109.454 108.800 -0.031 0.000 2.537 218 G HA2 0.087 4.050 3.960 0.006 0.000 0.273 218 G HA3 0.087 4.050 3.960 0.006 0.000 0.273 218 G C 0.622 175.517 174.900 -0.009 0.000 1.189 218 G CA -0.387 44.711 45.100 -0.003 0.000 0.881 218 G HN 0.967 nan 8.290 nan 0.000 0.535 219 W N 0.456 121.766 121.300 0.017 0.000 2.363 219 W HA -0.070 4.595 4.660 0.008 0.000 0.296 219 W C 1.184 177.651 176.519 -0.087 0.000 1.212 219 W CA 1.210 58.579 57.345 0.040 0.000 1.260 219 W CB -0.364 29.209 29.460 0.190 0.000 1.131 219 W HN 0.594 nan 8.180 nan 0.000 0.530 220 E N 1.021 120.650 120.200 -0.950 0.000 2.110 220 E HA -0.147 4.207 4.350 0.006 0.000 0.193 220 E C 2.228 178.581 176.600 -0.412 0.000 0.988 220 E CA 2.726 58.570 56.400 -0.927 0.000 0.804 220 E CB -0.757 28.354 29.700 -0.982 0.000 0.745 220 E HN 0.114 nan 8.360 nan 0.000 0.458 221 T N 0.147 114.524 114.554 -0.294 0.000 2.821 221 T HA -0.088 4.266 4.350 0.006 0.000 0.267 221 T C 1.982 176.603 174.700 -0.131 0.000 1.046 221 T CA 0.983 62.972 62.100 -0.186 0.000 1.139 221 T CB -0.159 68.607 68.868 -0.171 0.000 0.871 221 T HN -0.025 nan 8.240 nan 0.000 0.454 222 V N 1.675 121.507 119.914 -0.137 0.000 2.270 222 V HA -0.147 3.977 4.120 0.006 0.000 0.245 222 V C 2.636 178.738 176.094 0.013 0.000 1.043 222 V CA 1.689 63.932 62.300 -0.095 0.000 1.014 222 V CB -0.630 30.971 31.823 -0.370 0.000 0.645 222 V HN 0.377 nan 8.190 nan 0.000 0.447 223 R N 0.355 120.862 120.500 0.011 0.000 2.115 223 R HA -0.266 4.078 4.340 0.006 0.000 0.239 223 R C 2.036 178.337 176.300 0.002 0.000 1.133 223 R CA 2.632 58.731 56.100 -0.001 0.000 0.935 223 R CB -0.634 29.564 30.300 -0.170 0.000 0.853 223 R HN 0.506 nan 8.270 nan 0.000 0.433 224 D N 0.087 120.455 120.400 -0.053 0.000 2.123 224 D HA -0.139 4.505 4.640 0.006 0.000 0.196 224 D C 1.796 178.118 176.300 0.036 0.000 0.992 224 D CA 1.624 55.608 54.000 -0.026 0.000 0.833 224 D CB -0.391 40.369 40.800 -0.066 0.000 0.954 224 D HN 0.459 nan 8.370 nan 0.000 0.455 225 A N 0.577 123.437 122.820 0.067 0.000 1.877 225 A HA -0.144 4.180 4.320 0.006 0.000 0.216 225 A C 2.551 180.228 177.584 0.156 0.000 1.186 225 A CA 1.380 53.501 52.037 0.140 0.000 0.620 225 A CB -0.789 18.371 19.000 0.267 0.000 0.822 225 A HN 0.151 nan 8.150 nan 0.000 0.443 226 V N 0.115 120.123 119.914 0.155 0.000 2.343 226 V HA -0.265 3.858 4.120 0.006 0.000 0.247 226 V C 2.415 178.654 176.094 0.242 0.000 1.051 226 V CA 2.283 64.686 62.300 0.171 0.000 1.036 226 V CB -0.871 31.021 31.823 0.115 0.000 0.654 226 V HN 0.631 nan 8.190 nan 0.000 0.451 227 E N -0.095 120.200 120.200 0.159 0.000 2.077 227 E HA -0.239 4.115 4.350 0.006 0.000 0.193 227 E C 2.216 178.876 176.600 0.100 0.000 0.989 227 E CA 1.383 57.860 56.400 0.128 0.000 0.800 227 E CB -0.136 29.607 29.700 0.072 0.000 0.746 227 E HN 0.685 nan 8.360 nan 0.000 0.452 228 E N 0.385 120.636 120.200 0.086 0.000 2.204 228 E HA -0.107 4.246 4.350 0.006 0.000 0.194 228 E C 1.672 178.311 176.600 0.066 0.000 0.989 228 E CA 0.699 57.135 56.400 0.060 0.000 0.824 228 E CB 0.014 29.742 29.700 0.047 0.000 0.756 228 E HN 0.169 nan 8.360 nan 0.000 0.477 229 A N 0.109 123.004 122.820 0.124 0.000 2.235 229 A HA 0.237 4.561 4.320 0.006 0.000 0.208 229 A C 1.672 179.242 177.584 -0.024 0.000 1.172 229 A CA 0.857 52.967 52.037 0.122 0.000 0.786 229 A CB -0.315 18.847 19.000 0.271 0.000 0.804 229 A HN 0.345 nan 8.150 nan 0.000 0.479 230 G N -2.577 106.204 108.800 -0.031 0.000 2.195 230 G HA2 -0.249 3.714 3.960 0.006 0.000 0.224 230 G HA3 -0.249 3.714 3.960 0.006 0.000 0.224 230 G C -0.029 174.757 174.900 -0.190 0.000 0.990 230 G CA 0.063 45.064 45.100 -0.164 0.000 0.639 230 G HN 0.429 nan 8.290 nan 0.000 0.514 231 Y N 1.703 122.015 120.300 0.019 0.000 2.304 231 Y HA 0.532 5.086 4.550 0.007 0.000 0.328 231 Y C 1.158 177.080 175.900 0.036 0.000 1.123 231 Y CA 0.056 58.172 58.100 0.027 0.000 1.218 231 Y CB 1.244 39.733 38.460 0.048 0.000 1.207 231 Y HN 0.004 nan 8.280 nan 0.000 0.495 232 T N 5.212 119.868 114.554 0.171 0.000 2.737 232 T HA 0.274 4.628 4.350 0.006 0.000 0.296 232 T C 0.277 175.082 174.700 0.176 0.000 0.922 232 T CA -0.392 61.789 62.100 0.135 0.000 1.079 232 T CB -0.289 68.629 68.868 0.083 0.000 0.892 232 T HN 0.383 nan 8.240 nan 0.000 0.514 233 I N 4.077 124.748 120.570 0.167 0.000 2.483 233 I HA 0.029 4.203 4.170 0.006 0.000 0.291 233 I C 1.530 177.741 176.117 0.158 0.000 1.112 233 I CA 0.240 61.651 61.300 0.185 0.000 1.350 233 I CB 0.382 38.505 38.000 0.206 0.000 1.419 233 I HN 0.765 nan 8.210 nan 0.000 0.523 234 E N 4.947 125.244 120.200 0.163 0.000 2.250 234 E HA 0.039 4.393 4.350 0.006 0.000 0.192 234 E C -0.023 176.640 176.600 0.105 0.000 0.986 234 E CA 0.564 57.044 56.400 0.134 0.000 0.849 234 E CB 0.410 30.209 29.700 0.166 0.000 0.797 234 E HN 0.660 nan 8.360 nan 0.000 0.482 235 Q N -0.425 119.445 119.800 0.117 0.000 2.377 235 Q HA 0.510 4.853 4.340 0.006 0.000 0.279 235 Q C -1.623 174.482 176.000 0.175 0.000 1.049 235 Q CA -0.545 55.313 55.803 0.092 0.000 0.825 235 Q CB 2.608 31.347 28.738 0.002 0.000 1.401 235 Q HN -0.002 nan 8.270 nan 0.000 0.404 236 F N 1.095 121.046 119.950 0.000 0.000 2.651 236 F HA 0.323 4.853 4.527 0.005 0.000 0.329 236 F C -1.339 174.439 175.800 -0.037 0.000 1.186 236 F CA -0.396 57.611 58.000 0.011 0.000 1.046 236 F CB 1.454 40.457 39.000 0.005 0.000 1.296 236 F HN 0.367 nan 8.300 nan 0.000 0.497 237 E N 4.641 124.766 120.200 -0.125 0.000 2.238 237 E HA 0.528 4.882 4.350 0.006 0.000 0.267 237 E C -1.294 175.257 176.600 -0.082 0.000 0.887 237 E CA -0.886 55.486 56.400 -0.047 0.000 0.769 237 E CB 3.042 32.711 29.700 -0.052 0.000 1.187 237 E HN 0.320 nan 8.360 nan 0.000 0.416 238 V N 3.354 123.251 119.914 -0.028 0.000 2.394 238 V HA 0.348 4.471 4.120 0.006 0.000 0.282 238 V C 0.303 176.367 176.094 -0.051 0.000 1.031 238 V CA -0.608 61.681 62.300 -0.019 0.000 0.881 238 V CB 1.053 32.839 31.823 -0.061 0.000 0.982 238 V HN 0.532 nan 8.190 nan 0.000 0.451 239 I N 4.543 125.075 120.570 -0.063 0.000 2.301 239 I HA 0.169 4.342 4.170 0.006 0.000 0.292 239 I C 0.770 176.789 176.117 -0.163 0.000 1.046 239 I CA 0.122 61.332 61.300 -0.150 0.000 1.282 239 I CB 1.387 39.294 38.000 -0.154 0.000 1.409 239 I HN 0.708 nan 8.210 nan 0.000 0.484 240 S N 6.013 121.597 115.700 -0.194 0.000 4.120 240 S HA 0.345 4.819 4.470 0.006 0.000 0.196 240 S C -0.025 174.471 174.600 -0.173 0.000 1.447 240 S CA -0.765 57.355 58.200 -0.134 0.000 0.939 240 S CB -0.286 62.862 63.200 -0.087 0.000 1.496 240 S HN 0.510 nan 8.310 nan 0.000 0.460 241 Q N 1.713 121.396 119.800 -0.196 0.000 2.345 241 Q HA 0.493 4.837 4.340 0.006 0.000 0.275 241 Q C -1.222 174.667 176.000 -0.185 0.000 1.063 241 Q CA -0.509 55.175 55.803 -0.198 0.000 0.819 241 Q CB 2.042 30.616 28.738 -0.272 0.000 1.356 241 Q HN 0.471 nan 8.270 nan 0.000 0.418 242 N N 0.886 119.500 118.700 -0.144 0.000 2.370 242 N HA 0.389 5.133 4.740 0.006 0.000 0.303 242 N C -0.656 174.765 175.510 -0.148 0.000 1.103 242 N CA -0.431 52.548 53.050 -0.118 0.000 0.848 242 N CB 0.842 39.318 38.487 -0.019 0.000 1.235 242 N HN 0.337 nan 8.380 nan 0.000 0.496 243 Y N 0.459 120.752 120.300 -0.012 0.000 2.459 243 Y HA -0.004 4.551 4.550 0.009 0.000 0.349 243 Y C 1.465 177.352 175.900 -0.021 0.000 1.266 243 Y CA 0.380 58.467 58.100 -0.021 0.000 1.483 243 Y CB 0.355 38.816 38.460 0.001 0.000 1.362 243 Y HN 0.341 nan 8.280 nan 0.000 0.628 244 S N 0.602 116.394 115.700 0.155 0.000 2.558 244 S HA -0.079 4.395 4.470 0.006 0.000 0.287 244 S C 1.315 175.972 174.600 0.094 0.000 1.321 244 S CA 0.092 58.344 58.200 0.087 0.000 1.048 244 S CB 0.482 63.718 63.200 0.061 0.000 0.844 244 S HN 0.800 nan 8.310 nan 0.000 0.512 245 S N 1.690 117.435 115.700 0.075 0.000 2.419 245 S HA -0.166 4.308 4.470 0.006 0.000 0.235 245 S C 1.659 176.327 174.600 0.114 0.000 1.019 245 S CA 1.467 59.718 58.200 0.086 0.000 0.982 245 S CB -1.022 62.220 63.200 0.070 0.000 0.789 245 S HN 0.885 nan 8.310 nan 0.000 0.490 246 T N -2.604 112.006 114.554 0.093 0.000 3.148 246 T HA 0.159 4.513 4.350 0.006 0.000 0.253 246 T C 1.369 176.140 174.700 0.120 0.000 1.134 246 T CA 0.937 63.098 62.100 0.101 0.000 1.051 246 T CB -0.240 68.666 68.868 0.063 0.000 0.959 246 T HN 0.409 nan 8.240 nan 0.000 0.525 247 T N 0.663 115.278 114.554 0.102 0.000 3.087 247 T HA 0.382 4.735 4.350 0.006 0.000 0.237 247 T C 0.470 175.231 174.700 0.102 0.000 0.990 247 T CA 0.302 62.438 62.100 0.059 0.000 1.160 247 T CB 0.310 69.129 68.868 -0.081 0.000 0.923 247 T HN 0.449 nan 8.240 nan 0.000 0.442 248 S N 1.096 116.808 115.700 0.021 0.000 2.552 248 S HA 0.319 4.793 4.470 0.006 0.000 0.272 248 S C -1.359 173.125 174.600 -0.193 0.000 1.150 248 S CA -0.785 57.297 58.200 -0.197 0.000 0.849 248 S CB 1.027 64.171 63.200 -0.094 0.000 1.113 248 S HN 0.335 nan 8.310 nan 0.000 0.458 249 N N 2.570 121.004 118.700 -0.444 0.000 2.327 249 N HA 0.070 4.814 4.740 0.006 0.000 0.231 249 N C 0.029 175.510 175.510 -0.050 0.000 1.130 249 N CA -0.502 52.433 53.050 -0.191 0.000 0.845 249 N CB -0.679 37.694 38.487 -0.189 0.000 1.073 249 N HN 0.683 nan 8.380 nan 0.000 0.496 250 N N 0.726 119.443 118.700 0.029 0.000 2.344 250 N HA -0.094 4.650 4.740 0.006 0.000 0.236 250 N C -0.795 174.756 175.510 0.069 0.000 1.279 250 N CA 0.424 53.529 53.050 0.093 0.000 0.882 250 N CB 0.633 39.237 38.487 0.194 0.000 1.110 250 N HN 0.275 nan 8.380 nan 0.000 0.436 251 E N 0.251 120.494 120.200 0.073 0.000 2.489 251 E HA 0.428 4.782 4.350 0.006 0.000 0.232 251 E C 0.302 176.941 176.600 0.065 0.000 0.990 251 E CA -0.734 55.702 56.400 0.059 0.000 0.768 251 E CB 0.375 30.112 29.700 0.063 0.000 1.270 251 E HN 0.894 nan 8.360 nan 0.000 0.423 252 G N 2.015 110.828 108.800 0.021 0.000 2.796 252 G HA2 -0.208 3.755 3.960 0.006 0.000 0.226 252 G HA3 -0.208 3.755 3.960 0.006 0.000 0.226 252 G C -0.771 174.150 174.900 0.036 0.000 1.381 252 G CA -0.817 44.283 45.100 0.000 0.000 0.867 252 G HN 0.248 nan 8.290 nan 0.000 0.552 253 L N -0.845 120.389 121.223 0.018 0.000 2.322 253 L HA 0.928 5.272 4.340 0.006 0.000 0.252 253 L C 0.176 177.097 176.870 0.085 0.000 1.055 253 L CA -0.714 54.144 54.840 0.029 0.000 0.849 253 L CB 1.267 43.278 42.059 -0.080 0.000 1.446 253 L HN 1.126 nan 8.230 nan 0.000 0.416 254 F N -0.923 119.000 119.950 -0.045 0.000 2.603 254 F HA 0.853 5.384 4.527 0.005 0.000 0.317 254 F C -0.352 175.315 175.800 -0.221 0.000 1.066 254 F CA -0.947 56.942 58.000 -0.185 0.000 0.941 254 F CB 1.925 40.774 39.000 -0.252 0.000 1.291 254 F HN 0.430 nan 8.300 nan 0.000 0.472 255 S N 2.733 118.304 115.700 -0.214 0.000 2.538 255 S HA 0.882 5.356 4.470 0.006 0.000 0.288 255 S C -1.273 173.200 174.600 -0.211 0.000 1.108 255 S CA -0.667 57.401 58.200 -0.220 0.000 0.971 255 S CB 1.746 64.848 63.200 -0.164 0.000 1.041 255 S HN 1.345 nan 8.310 nan 0.000 0.483 256 L N -0.340 120.824 121.223 -0.099 0.000 2.469 256 L HA 0.967 5.311 4.340 0.006 0.000 0.256 256 L C -1.590 175.264 176.870 -0.027 0.000 1.006 256 L CA -1.020 53.773 54.840 -0.078 0.000 0.832 256 L CB 1.511 43.554 42.059 -0.026 0.000 1.421 256 L HN 0.463 nan 8.230 nan 0.000 0.410 257 V N 0.925 120.851 119.914 0.019 0.000 2.444 257 V HA 0.861 4.985 4.120 0.006 0.000 0.294 257 V C 0.388 176.565 176.094 0.139 0.000 1.022 257 V CA -0.016 62.310 62.300 0.042 0.000 0.850 257 V CB 1.368 33.186 31.823 -0.009 0.000 0.992 257 V HN 1.094 nan 8.190 nan 0.000 0.426 258 G N 3.221 112.104 108.800 0.138 0.000 2.416 258 G HA2 0.626 4.590 3.960 0.006 0.000 0.324 258 G HA3 0.626 4.590 3.960 0.006 0.000 0.324 258 G C -0.807 174.273 174.900 0.300 0.000 1.194 258 G CA -0.834 44.374 45.100 0.179 0.000 0.922 258 G HN 0.598 nan 8.290 nan 0.000 0.467 259 R N 1.694 122.353 120.500 0.266 0.000 2.221 259 R HA 0.325 4.669 4.340 0.006 0.000 0.327 259 R C 0.356 176.722 176.300 0.111 0.000 1.033 259 R CA -0.586 55.567 56.100 0.089 0.000 0.887 259 R CB 0.625 30.920 30.300 -0.008 0.000 1.057 259 R HN 0.459 nan 8.270 nan 0.000 0.455 260 K N 5.769 126.186 120.400 0.028 0.000 2.350 260 K HA 0.219 4.542 4.320 0.006 0.000 0.279 260 K C -2.110 174.391 176.600 -0.164 0.000 1.027 260 K CA -1.715 54.479 56.287 -0.155 0.000 0.969 260 K CB 0.625 33.062 32.500 -0.105 0.000 0.954 260 K HN 0.410 nan 8.250 nan 0.000 0.474 261 P HA -0.030 nan 4.420 nan 0.000 0.267 261 P C 0.279 177.514 177.300 -0.108 0.000 1.200 261 P CA 0.055 63.078 63.100 -0.128 0.000 0.772 261 P CB 0.681 32.303 31.700 -0.130 0.000 0.855 262 G N 2.121 110.872 108.800 -0.081 0.000 2.679 262 G HA2 -0.126 3.837 3.960 0.006 0.000 0.212 262 G HA3 -0.126 3.837 3.960 0.006 0.000 0.212 262 G C 0.543 175.410 174.900 -0.055 0.000 1.137 262 G CA -0.039 45.021 45.100 -0.066 0.000 0.787 262 G HN 0.574 nan 8.290 nan 0.000 0.534 263 R N 0.813 121.277 120.500 -0.059 0.000 2.641 263 R HA 0.333 4.677 4.340 0.006 0.000 0.269 263 R C 0.216 176.487 176.300 -0.047 0.000 1.074 263 R CA 0.069 56.139 56.100 -0.049 0.000 1.133 263 R CB 0.494 30.765 30.300 -0.048 0.000 1.029 263 R HN 0.077 nan 8.270 nan 0.000 0.488 264 S N 1.384 117.063 115.700 -0.036 0.000 2.614 264 S HA 0.199 4.673 4.470 0.006 0.000 0.265 264 S C -0.388 174.191 174.600 -0.034 0.000 1.303 264 S CA -0.702 57.479 58.200 -0.032 0.000 1.000 264 S CB 1.097 64.283 63.200 -0.024 0.000 0.935 264 S HN 0.777 nan 8.310 nan 0.000 0.551 265 E N 0.000 120.182 120.200 -0.030 0.000 2.725 265 E HA 0.000 4.354 4.350 0.006 0.000 0.291 265 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 265 E CB 0.000 29.679 29.700 -0.034 0.000 0.812 265 E HN 0.000 nan 8.360 nan 0.000 0.440