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 3pkp_1_I DATA FIRST_RESID 2 DATA SEQUENCE KTRKGIILAG GSGTRLYPVT MAVSKQLLPI YDKPMIYYPL STLMLAGIRD DATA SEQUENCE ILIISTPQDT PRFQQLLGDG SQWGLNLQYK VSPSPDGLAQ AFIIGEEFIG DATA SEQUENCE HDDCALVLGD NIFYGHDLPK LMEAAVNKES GATVFAYHVN DPERYGVVEF DATA SEQUENCE DQKGTAVSLE EKPLQPKSNY AVTGLYFYDN SVVEMAKNLK PSARGELEIT DATA SEQUENCE DINRIYMEQG RLSVAMMGRG YAWLDTGTHQ SLIEASNFIA TIEERQGLKV DATA SEQUENCE SCPEEIAFRK NFINAQQVIE LAGPLSKNDY GKYLLKMVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.599 176.600 -0.002 0.000 0.988 2 K CA 0.000 56.289 56.287 0.004 0.000 0.838 2 K CB 0.000 32.508 32.500 0.014 0.000 1.064 3 T N -0.767 113.781 114.554 -0.011 0.000 2.909 3 T HA 0.542 4.893 4.350 0.001 0.000 0.299 3 T C -0.692 173.999 174.700 -0.015 0.000 1.073 3 T CA -1.241 60.847 62.100 -0.020 0.000 0.999 3 T CB 1.345 70.187 68.868 -0.043 0.000 1.098 3 T HN 0.590 nan 8.240 nan 0.000 0.477 4 R N 1.820 122.321 120.500 0.003 0.000 2.267 4 R HA 0.500 4.841 4.340 0.001 0.000 0.319 4 R C -0.143 176.172 176.300 0.026 0.000 1.067 4 R CA -0.544 55.576 56.100 0.033 0.000 0.936 4 R CB 0.748 31.084 30.300 0.059 0.000 1.006 4 R HN 0.529 nan 8.270 nan 0.000 0.452 5 K N 0.950 121.370 120.400 0.034 0.000 2.328 5 K HA 0.612 4.932 4.320 0.001 0.000 0.246 5 K C -0.271 176.414 176.600 0.142 0.000 0.955 5 K CA -0.854 55.477 56.287 0.074 0.000 0.817 5 K CB 2.532 34.962 32.500 -0.117 0.000 1.208 5 K HN 0.710 nan 8.250 nan 0.000 0.432 6 G N 1.081 110.019 108.800 0.231 0.000 2.672 6 G HA2 0.722 4.683 3.960 0.001 0.000 0.292 6 G HA3 0.722 4.683 3.960 0.001 0.000 0.292 6 G C -1.358 173.599 174.900 0.094 0.000 1.375 6 G CA -0.612 44.553 45.100 0.108 0.000 0.890 6 G HN 0.444 nan 8.290 nan 0.000 0.476 7 I N 0.642 121.202 120.570 -0.018 0.000 2.533 7 I HA 0.397 4.567 4.170 0.001 0.000 0.290 7 I C -0.709 175.324 176.117 -0.140 0.000 1.056 7 I CA -0.703 60.510 61.300 -0.145 0.000 1.057 7 I CB 2.433 40.333 38.000 -0.166 0.000 1.240 7 I HN 0.202 nan 8.210 nan 0.000 0.423 8 I N 6.635 127.097 120.570 -0.180 0.000 2.339 8 I HA 0.342 4.513 4.170 0.001 0.000 0.290 8 I C -0.437 175.583 176.117 -0.161 0.000 0.994 8 I CA -0.663 60.556 61.300 -0.134 0.000 1.191 8 I CB 1.501 39.425 38.000 -0.127 0.000 1.343 8 I HN 0.295 nan 8.210 nan 0.000 0.458 9 L N 6.506 127.664 121.223 -0.108 0.000 2.295 9 L HA 0.399 4.740 4.340 0.001 0.000 0.288 9 L C 0.713 177.530 176.870 -0.088 0.000 1.079 9 L CA -0.002 54.776 54.840 -0.104 0.000 0.830 9 L CB 0.938 42.956 42.059 -0.069 0.000 1.200 9 L HN 0.772 nan 8.230 nan 0.000 0.438 10 A N 2.845 125.577 122.820 -0.146 0.000 2.610 10 A HA 0.579 4.900 4.320 0.001 0.000 0.290 10 A C 0.556 178.091 177.584 -0.082 0.000 1.001 10 A CA 0.091 52.020 52.037 -0.180 0.000 1.004 10 A CB 0.299 18.999 19.000 -0.500 0.000 1.220 10 A HN 0.733 nan 8.150 nan 0.000 0.507 11 G N -0.752 108.039 108.800 -0.016 0.000 3.194 11 G HA2 0.704 4.664 3.960 0.001 0.000 0.160 11 G HA3 0.704 4.664 3.960 0.001 0.000 0.160 11 G C 0.673 175.605 174.900 0.055 0.000 1.267 11 G CA -0.181 44.948 45.100 0.048 0.000 0.962 11 G HN 1.765 nan 8.290 nan 0.000 0.612 12 G N -1.844 106.981 108.800 0.042 0.000 2.757 12 G HA2 0.057 4.018 3.960 0.001 0.000 0.638 12 G HA3 0.057 4.018 3.960 0.001 0.000 0.638 12 G C 0.648 175.572 174.900 0.041 0.000 1.344 12 G CA 0.424 45.542 45.100 0.030 0.000 0.855 12 G HN 1.199 nan 8.290 nan 0.000 0.537 13 S N -0.228 115.481 115.700 0.015 0.000 2.497 13 S HA 0.388 4.859 4.470 0.001 0.000 0.218 13 S C 2.079 176.655 174.600 -0.041 0.000 1.023 13 S CA 1.504 59.718 58.200 0.022 0.000 0.913 13 S CB 0.200 63.410 63.200 0.016 0.000 0.800 13 S HN 2.616 nan 8.310 nan 0.000 0.505 14 G N 2.400 111.142 108.800 -0.096 0.000 2.225 14 G HA2 -0.351 3.610 3.960 0.001 0.000 0.267 14 G HA3 -0.351 3.610 3.960 0.001 0.000 0.267 14 G C 0.938 175.597 174.900 -0.402 0.000 1.024 14 G CA 1.114 46.121 45.100 -0.155 0.000 0.784 14 G HN 0.656 nan 8.290 nan 0.000 0.507 15 T N -2.174 112.033 114.554 -0.578 0.000 2.778 15 T HA -0.166 4.184 4.350 0.001 0.000 0.269 15 T C 2.104 176.399 174.700 -0.676 0.000 1.050 15 T CA 1.698 63.160 62.100 -1.064 0.000 1.137 15 T CB -0.241 68.284 68.868 -0.570 0.000 0.860 15 T HN 0.560 nan 8.240 nan 0.000 0.468 16 R N 0.216 120.489 120.500 -0.379 0.000 2.237 16 R HA 0.246 4.587 4.340 0.001 0.000 0.219 16 R C 2.065 178.163 176.300 -0.337 0.000 1.080 16 R CA 0.787 56.725 56.100 -0.270 0.000 0.995 16 R CB -0.302 29.870 30.300 -0.213 0.000 0.875 16 R HN 0.426 nan 8.270 nan 0.000 0.462 17 L N -0.057 120.954 121.223 -0.353 0.000 2.607 17 L HA 0.120 4.460 4.340 0.001 0.000 0.228 17 L C -0.152 176.758 176.870 0.066 0.000 1.123 17 L CA -0.482 54.149 54.840 -0.349 0.000 0.890 17 L CB 0.107 42.042 42.059 -0.206 0.000 1.103 17 L HN 0.045 nan 8.230 nan 0.000 0.468 18 Y N 1.695 122.011 120.300 0.028 0.000 2.805 18 Y HA -0.028 4.523 4.550 0.001 0.000 0.337 18 Y C -1.081 174.930 175.900 0.185 0.000 1.252 18 Y CA -2.242 55.910 58.100 0.087 0.000 1.515 18 Y CB -0.337 38.154 38.460 0.051 0.000 1.305 18 Y HN 0.048 nan 8.280 nan 0.000 0.600 19 P HA -0.006 nan 4.420 nan 0.000 0.255 19 P C 1.029 178.423 177.300 0.156 0.000 1.248 19 P CA 0.561 63.757 63.100 0.161 0.000 0.807 19 P CB 0.064 31.793 31.700 0.049 0.000 1.150 20 V N -1.298 118.748 119.914 0.220 0.000 3.217 20 V HA -0.012 4.109 4.120 0.001 0.000 0.264 20 V C 1.470 177.651 176.094 0.145 0.000 1.135 20 V CA 1.995 64.388 62.300 0.155 0.000 1.142 20 V CB -1.880 30.038 31.823 0.159 0.000 0.754 20 V HN 0.185 nan 8.190 nan 0.000 0.484 21 T N -3.971 110.716 114.554 0.222 0.000 3.134 21 T HA 0.343 4.694 4.350 0.001 0.000 0.260 21 T C 1.389 176.234 174.700 0.243 0.000 1.027 21 T CA 0.200 62.425 62.100 0.208 0.000 0.913 21 T CB 0.142 69.120 68.868 0.182 0.000 1.046 21 T HN 0.361 nan 8.240 nan 0.000 0.553 22 M N 1.056 120.740 119.600 0.139 0.000 2.175 22 M HA 0.148 4.629 4.480 0.001 0.000 0.264 22 M C 2.217 178.514 176.300 -0.004 0.000 1.063 22 M CA 1.683 56.962 55.300 -0.035 0.000 1.119 22 M CB -0.066 32.420 32.600 -0.189 0.000 1.377 22 M HN 0.511 nan 8.290 nan 0.000 0.415 23 A N -0.796 122.030 122.820 0.011 0.000 2.545 23 A HA 0.432 4.752 4.320 0.001 0.000 0.263 23 A C 0.023 177.609 177.584 0.004 0.000 1.202 23 A CA -0.238 51.799 52.037 0.001 0.000 0.959 23 A CB 0.662 19.653 19.000 -0.015 0.000 1.124 23 A HN 0.160 nan 8.150 nan 0.000 0.543 24 V N 0.612 120.540 119.914 0.024 0.000 2.525 24 V HA 0.382 4.503 4.120 0.001 0.000 0.299 24 V C 0.431 176.546 176.094 0.035 0.000 1.034 24 V CA -0.755 61.550 62.300 0.008 0.000 0.863 24 V CB 1.516 33.343 31.823 0.007 0.000 0.999 24 V HN 0.344 nan 8.190 nan 0.000 0.423 25 S N 3.370 119.080 115.700 0.017 0.000 2.558 25 S HA -0.002 4.468 4.470 0.001 0.000 0.293 25 S C 1.408 176.066 174.600 0.097 0.000 1.292 25 S CA 0.404 58.653 58.200 0.081 0.000 1.063 25 S CB 0.442 63.713 63.200 0.119 0.000 0.831 25 S HN 0.881 nan 8.310 nan 0.000 0.499 26 K N 3.042 123.510 120.400 0.114 0.000 2.074 26 K HA -0.204 4.117 4.320 0.001 0.000 0.209 26 K C 1.614 178.294 176.600 0.133 0.000 1.048 26 K CA 2.028 58.370 56.287 0.092 0.000 0.926 26 K CB -0.186 32.349 32.500 0.059 0.000 0.713 26 K HN 0.660 nan 8.250 nan 0.000 0.444 27 Q N 0.054 119.994 119.800 0.234 0.000 2.482 27 Q HA 0.101 4.442 4.340 0.001 0.000 0.209 27 Q C 1.063 177.271 176.000 0.346 0.000 0.961 27 Q CA 0.497 56.495 55.803 0.324 0.000 0.945 27 Q CB 0.326 29.314 28.738 0.416 0.000 1.012 27 Q HN 0.357 nan 8.270 nan 0.000 0.515 28 L N -0.759 120.560 121.223 0.160 0.000 2.664 28 L HA 0.233 4.574 4.340 0.001 0.000 0.233 28 L C -0.038 176.843 176.870 0.019 0.000 1.113 28 L CA -0.213 54.638 54.840 0.019 0.000 0.896 28 L CB 0.358 42.307 42.059 -0.183 0.000 1.163 28 L HN 0.148 nan 8.230 nan 0.000 0.497 29 L N 2.279 123.532 121.223 0.050 0.000 2.461 29 L HA 0.153 4.494 4.340 0.001 0.000 0.272 29 L C -1.943 174.955 176.870 0.048 0.000 1.197 29 L CA -1.556 53.307 54.840 0.040 0.000 0.836 29 L CB 0.084 42.171 42.059 0.047 0.000 1.105 29 L HN -0.161 nan 8.230 nan 0.000 0.477 30 P HA 0.157 nan 4.420 nan 0.000 0.281 30 P C -0.908 176.436 177.300 0.073 0.000 1.252 30 P CA -0.221 62.905 63.100 0.042 0.000 0.778 30 P CB 1.076 32.782 31.700 0.011 0.000 0.895 31 I N 5.798 126.444 120.570 0.126 0.000 2.337 31 I HA 0.104 4.275 4.170 0.001 0.000 0.285 31 I C 1.170 177.436 176.117 0.249 0.000 1.041 31 I CA -0.350 61.005 61.300 0.092 0.000 1.199 31 I CB -0.819 37.079 38.000 -0.171 0.000 1.370 31 I HN 0.533 nan 8.210 nan 0.000 0.470 32 Y N 6.090 126.414 120.300 0.041 0.000 2.819 32 Y HA -0.442 4.109 4.550 0.001 0.000 0.471 32 Y C 1.124 177.061 175.900 0.062 0.000 1.144 32 Y CA 2.207 60.333 58.100 0.044 0.000 2.720 32 Y CB -0.840 37.643 38.460 0.038 0.000 1.169 32 Y HN 0.724 nan 8.280 nan 0.000 0.619 33 D N 1.691 121.870 120.400 -0.368 0.000 2.402 33 D HA 0.232 4.873 4.640 0.001 0.000 0.216 33 D C -0.408 175.848 176.300 -0.073 0.000 1.128 33 D CA 0.179 53.958 54.000 -0.369 0.000 0.833 33 D CB -0.041 40.425 40.800 -0.556 0.000 0.971 33 D HN 0.509 nan 8.370 nan 0.000 0.503 34 K N 0.489 120.898 120.400 0.015 0.000 2.426 34 K HA 0.511 4.832 4.320 0.001 0.000 0.251 34 K C -2.966 173.581 176.600 -0.088 0.000 0.941 34 K CA -2.244 53.962 56.287 -0.135 0.000 0.808 34 K CB 2.164 34.599 32.500 -0.109 0.000 1.265 34 K HN -0.221 nan 8.250 nan 0.000 0.432 35 P HA -0.033 nan 4.420 nan 0.000 0.266 35 P C 0.578 177.987 177.300 0.182 0.000 1.195 35 P CA 0.050 63.108 63.100 -0.069 0.000 0.768 35 P CB 0.496 32.129 31.700 -0.113 0.000 0.838 36 M N 3.864 123.615 119.600 0.251 0.000 2.116 36 M HA -0.239 4.242 4.480 0.001 0.000 0.255 36 M C 1.621 178.204 176.300 0.472 0.000 1.075 36 M CA 2.041 57.550 55.300 0.348 0.000 1.087 36 M CB -0.472 32.246 32.600 0.197 0.000 1.340 36 M HN 0.336 nan 8.290 nan 0.000 0.402 37 I N -0.357 120.465 120.570 0.419 0.000 2.756 37 I HA -0.294 3.876 4.170 0.001 0.000 0.262 37 I C 1.426 177.810 176.117 0.444 0.000 1.225 37 I CA 0.893 62.439 61.300 0.410 0.000 1.472 37 I CB -0.186 38.073 38.000 0.431 0.000 1.094 37 I HN 0.315 nan 8.210 nan 0.000 0.454 38 Y N 0.365 120.783 120.300 0.198 0.000 2.256 38 Y HA -0.285 4.266 4.550 0.001 0.000 0.288 38 Y C 2.124 177.978 175.900 -0.076 0.000 1.155 38 Y CA 1.481 59.587 58.100 0.009 0.000 1.203 38 Y CB -1.144 37.223 38.460 -0.155 0.000 0.980 38 Y HN 0.264 nan 8.280 nan 0.000 0.530 39 Y N -0.178 120.291 120.300 0.283 0.000 2.114 39 Y HA -0.128 4.423 4.550 0.001 0.000 0.284 39 Y C 0.014 176.037 175.900 0.204 0.000 1.119 39 Y CA 1.321 59.552 58.100 0.219 0.000 1.108 39 Y CB -2.104 36.476 38.460 0.200 0.000 0.995 39 Y HN 0.037 nan 8.280 nan 0.000 0.491 40 P HA -0.175 nan 4.420 nan 0.000 0.218 40 P C 1.772 179.167 177.300 0.157 0.000 1.148 40 P CA 1.271 64.530 63.100 0.265 0.000 0.822 40 P CB -0.008 31.826 31.700 0.224 0.000 0.784 41 L N 0.173 121.479 121.223 0.138 0.000 2.056 41 L HA -0.070 4.271 4.340 0.001 0.000 0.207 41 L C 2.301 179.190 176.870 0.032 0.000 1.078 41 L CA 1.993 56.878 54.840 0.074 0.000 0.749 41 L CB -1.460 40.647 42.059 0.079 0.000 0.901 41 L HN -0.158 nan 8.230 nan 0.000 0.433 42 S N -1.008 114.697 115.700 0.008 0.000 2.368 42 S HA -0.168 4.303 4.470 0.001 0.000 0.224 42 S C 1.788 176.407 174.600 0.033 0.000 1.029 42 S CA 1.589 59.773 58.200 -0.027 0.000 0.988 42 S CB -0.574 62.595 63.200 -0.052 0.000 0.838 42 S HN 0.590 nan 8.310 nan 0.000 0.462 43 T N 3.204 117.809 114.554 0.084 0.000 2.684 43 T HA -0.039 4.312 4.350 0.001 0.000 0.267 43 T C 1.725 176.436 174.700 0.018 0.000 1.036 43 T CA 1.123 63.259 62.100 0.060 0.000 1.148 43 T CB -0.512 68.402 68.868 0.077 0.000 0.863 43 T HN 0.278 nan 8.240 nan 0.000 0.436 44 L N 0.056 121.292 121.223 0.022 0.000 2.083 44 L HA -0.078 4.263 4.340 0.001 0.000 0.209 44 L C 2.689 179.607 176.870 0.080 0.000 1.083 44 L CA 1.278 56.135 54.840 0.028 0.000 0.752 44 L CB -0.602 41.467 42.059 0.017 0.000 0.899 44 L HN 0.323 nan 8.230 nan 0.000 0.433 45 M N -0.468 119.187 119.600 0.091 0.000 2.117 45 M HA -0.205 4.276 4.480 0.001 0.000 0.262 45 M C 2.218 178.601 176.300 0.138 0.000 1.065 45 M CA 1.680 57.080 55.300 0.167 0.000 1.114 45 M CB -0.338 32.340 32.600 0.129 0.000 1.361 45 M HN 0.220 nan 8.290 nan 0.000 0.408 46 L N -0.317 120.940 121.223 0.057 0.000 2.353 46 L HA -0.115 4.226 4.340 0.001 0.000 0.220 46 L C 2.222 179.126 176.870 0.057 0.000 1.133 46 L CA 0.535 55.391 54.840 0.028 0.000 0.798 46 L CB -0.669 41.393 42.059 0.006 0.000 0.922 46 L HN 0.278 nan 8.230 nan 0.000 0.445 47 A N -0.606 122.270 122.820 0.093 0.000 2.345 47 A HA 0.393 4.714 4.320 0.001 0.000 0.225 47 A C 1.649 179.314 177.584 0.136 0.000 1.243 47 A CA 0.541 52.649 52.037 0.118 0.000 0.875 47 A CB -0.218 18.901 19.000 0.199 0.000 0.929 47 A HN 0.462 nan 8.150 nan 0.000 0.502 48 G N -0.425 108.475 108.800 0.165 0.000 2.143 48 G HA2 -0.229 3.732 3.960 0.001 0.000 0.248 48 G HA3 -0.229 3.732 3.960 0.001 0.000 0.248 48 G C 0.082 175.062 174.900 0.133 0.000 0.991 48 G CA 0.309 45.529 45.100 0.201 0.000 0.689 48 G HN 0.499 nan 8.290 nan 0.000 0.522 49 I N 0.496 121.142 120.570 0.127 0.000 2.379 49 I HA 0.288 4.459 4.170 0.001 0.000 0.290 49 I C 1.526 177.673 176.117 0.050 0.000 1.063 49 I CA -0.346 61.002 61.300 0.079 0.000 1.351 49 I CB 0.844 38.893 38.000 0.081 0.000 1.410 49 I HN 0.067 nan 8.210 nan 0.000 0.505 50 R N 3.175 123.661 120.500 -0.023 0.000 2.446 50 R HA 0.176 4.517 4.340 0.001 0.000 0.254 50 R C -0.706 175.588 176.300 -0.010 0.000 0.918 50 R CA -0.126 55.922 56.100 -0.087 0.000 1.069 50 R CB 0.467 30.590 30.300 -0.294 0.000 1.194 50 R HN 0.562 nan 8.270 nan 0.000 0.534 51 D N 1.107 121.536 120.400 0.048 0.000 2.440 51 D HA 0.418 5.059 4.640 0.001 0.000 0.239 51 D C -0.654 175.812 176.300 0.276 0.000 1.084 51 D CA -0.047 54.036 54.000 0.139 0.000 0.843 51 D CB 1.565 42.430 40.800 0.108 0.000 1.097 51 D HN -0.047 nan 8.370 nan 0.000 0.531 52 I N 2.059 122.721 120.570 0.154 0.000 2.533 52 I HA 0.308 4.479 4.170 0.001 0.000 0.290 52 I C -1.171 174.716 176.117 -0.384 0.000 1.056 52 I CA -1.193 60.090 61.300 -0.028 0.000 1.057 52 I CB 2.124 40.094 38.000 -0.050 0.000 1.240 52 I HN 0.099 nan 8.210 nan 0.000 0.423 53 L N 7.753 128.529 121.223 -0.744 0.000 2.282 53 L HA 0.610 4.951 4.340 0.001 0.000 0.288 53 L C -0.922 175.609 176.870 -0.564 0.000 1.033 53 L CA 0.028 54.331 54.840 -0.894 0.000 0.807 53 L CB 1.087 42.332 42.059 -1.356 0.000 1.209 53 L HN 0.395 nan 8.230 nan 0.000 0.423 54 I N 6.482 126.712 120.570 -0.566 0.000 2.339 54 I HA 0.383 4.554 4.170 0.001 0.000 0.290 54 I C -0.555 175.381 176.117 -0.301 0.000 0.994 54 I CA -0.377 60.657 61.300 -0.444 0.000 1.191 54 I CB 1.417 39.096 38.000 -0.534 0.000 1.343 54 I HN 0.512 nan 8.210 nan 0.000 0.458 55 I N 5.527 125.951 120.570 -0.245 0.000 2.362 55 I HA 0.395 4.566 4.170 0.001 0.000 0.289 55 I C 0.086 176.124 176.117 -0.131 0.000 0.994 55 I CA 0.050 61.255 61.300 -0.158 0.000 1.158 55 I CB 1.727 39.631 38.000 -0.161 0.000 1.315 55 I HN 0.531 nan 8.210 nan 0.000 0.451 56 S N 3.297 118.968 115.700 -0.048 0.000 2.794 56 S HA 0.596 5.067 4.470 0.001 0.000 0.299 56 S C -0.237 174.400 174.600 0.062 0.000 1.179 56 S CA -0.486 57.717 58.200 0.006 0.000 0.838 56 S CB 1.709 64.942 63.200 0.055 0.000 1.206 56 S HN 0.701 nan 8.310 nan 0.000 0.523 57 T N 0.597 115.214 114.554 0.105 0.000 2.766 57 T HA 0.396 4.747 4.350 0.001 0.000 0.295 57 T C -2.114 172.635 174.700 0.083 0.000 1.024 57 T CA -0.982 61.168 62.100 0.083 0.000 1.018 57 T CB 0.226 69.149 68.868 0.092 0.000 1.002 57 T HN 0.351 nan 8.240 nan 0.000 0.532 58 P HA -0.119 nan 4.420 nan 0.000 0.217 58 P C 1.914 179.240 177.300 0.043 0.000 1.150 58 P CA 0.906 64.033 63.100 0.044 0.000 0.832 58 P CB -0.005 31.713 31.700 0.030 0.000 0.787 59 Q N -0.741 119.086 119.800 0.045 0.000 2.187 59 Q HA -0.091 4.250 4.340 0.001 0.000 0.199 59 Q C 0.855 176.874 176.000 0.031 0.000 0.957 59 Q CA 1.543 57.363 55.803 0.029 0.000 0.857 59 Q CB -0.941 27.811 28.738 0.023 0.000 0.929 59 Q HN 0.242 nan 8.270 nan 0.000 0.453 60 D N 0.522 120.965 120.400 0.072 0.000 2.389 60 D HA 0.065 4.706 4.640 0.001 0.000 0.206 60 D C 1.319 177.730 176.300 0.184 0.000 1.055 60 D CA 0.511 54.555 54.000 0.073 0.000 0.856 60 D CB 0.370 41.242 40.800 0.119 0.000 0.957 60 D HN 0.189 nan 8.370 nan 0.000 0.509 61 T N 1.713 116.400 114.554 0.221 0.000 2.699 61 T HA -0.112 4.239 4.350 0.001 0.000 0.268 61 T C -0.930 173.826 174.700 0.093 0.000 1.036 61 T CA 1.157 63.408 62.100 0.252 0.000 1.147 61 T CB -0.833 68.123 68.868 0.146 0.000 0.862 61 T HN 0.188 nan 8.240 nan 0.000 0.446 62 P HA 0.017 nan 4.420 nan 0.000 0.221 62 P C 1.553 178.799 177.300 -0.090 0.000 1.150 62 P CA 0.769 63.824 63.100 -0.075 0.000 0.800 62 P CB 0.036 31.701 31.700 -0.058 0.000 0.787 63 R N -1.169 119.274 120.500 -0.096 0.000 2.075 63 R HA -0.022 4.319 4.340 0.001 0.000 0.232 63 R C 2.132 178.315 176.300 -0.195 0.000 1.126 63 R CA 1.218 57.211 56.100 -0.178 0.000 0.963 63 R CB -1.603 28.539 30.300 -0.264 0.000 0.858 63 R HN 0.290 nan 8.270 nan 0.000 0.435 64 F N 1.698 121.652 119.950 0.006 0.000 2.171 64 F HA -0.137 4.391 4.527 0.001 0.000 0.300 64 F C 2.547 178.342 175.800 -0.008 0.000 1.090 64 F CA 1.248 59.297 58.000 0.082 0.000 1.293 64 F CB -0.402 38.728 39.000 0.216 0.000 1.013 64 F HN 0.084 nan 8.300 nan 0.000 0.486 65 Q N -0.375 119.356 119.800 -0.116 0.000 2.123 65 Q HA -0.233 4.108 4.340 0.001 0.000 0.199 65 Q C 2.223 178.141 176.000 -0.137 0.000 0.966 65 Q CA 1.281 56.873 55.803 -0.351 0.000 0.845 65 Q CB -0.358 28.041 28.738 -0.565 0.000 0.907 65 Q HN 0.522 nan 8.270 nan 0.000 0.439 66 Q N 0.684 120.423 119.800 -0.101 0.000 2.084 66 Q HA -0.196 4.145 4.340 0.001 0.000 0.202 66 Q C 2.063 178.038 176.000 -0.042 0.000 0.978 66 Q CA 1.074 56.833 55.803 -0.075 0.000 0.844 66 Q CB 0.020 28.711 28.738 -0.078 0.000 0.898 66 Q HN 0.325 nan 8.270 nan 0.000 0.426 67 L N -0.190 121.031 121.223 -0.002 0.000 2.072 67 L HA -0.039 4.302 4.340 0.001 0.000 0.205 67 L C 1.650 178.564 176.870 0.073 0.000 1.079 67 L CA 1.632 56.506 54.840 0.057 0.000 0.752 67 L CB -0.008 42.119 42.059 0.114 0.000 0.906 67 L HN 0.275 nan 8.230 nan 0.000 0.436 68 L N -1.417 119.864 121.223 0.097 0.000 2.609 68 L HA 0.435 4.776 4.340 0.001 0.000 0.230 68 L C 1.495 178.333 176.870 -0.053 0.000 1.087 68 L CA 0.189 55.053 54.840 0.040 0.000 0.874 68 L CB -0.575 41.639 42.059 0.258 0.000 1.114 68 L HN 0.433 nan 8.230 nan 0.000 0.488 69 G N 2.241 111.031 108.800 -0.017 0.000 2.582 69 G HA2 -0.409 3.552 3.960 0.001 0.000 0.288 69 G HA3 -0.409 3.552 3.960 0.001 0.000 0.288 69 G C 0.220 175.163 174.900 0.071 0.000 1.247 69 G CA 0.539 45.616 45.100 -0.037 0.000 0.972 69 G HN 0.520 nan 8.290 nan 0.000 0.557 70 D N 0.611 121.030 120.400 0.033 0.000 2.342 70 D HA 0.399 5.040 4.640 0.001 0.000 0.221 70 D C 1.793 178.115 176.300 0.036 0.000 1.101 70 D CA 1.018 55.072 54.000 0.090 0.000 0.837 70 D CB -0.362 40.474 40.800 0.059 0.000 0.938 70 D HN 2.149 nan 8.370 nan 0.000 0.508 71 G N 0.691 109.465 108.800 -0.043 0.000 2.196 71 G HA2 -0.413 3.548 3.960 0.001 0.000 0.268 71 G HA3 -0.413 3.548 3.960 0.001 0.000 0.268 71 G C 1.293 176.173 174.900 -0.034 0.000 0.975 71 G CA 1.098 46.156 45.100 -0.070 0.000 0.648 71 G HN 0.660 nan 8.290 nan 0.000 0.538 72 S N 0.379 116.054 115.700 -0.042 0.000 2.419 72 S HA -0.174 4.297 4.470 0.001 0.000 0.233 72 S C 2.116 176.716 174.600 -0.000 0.000 1.016 72 S CA 1.650 59.849 58.200 -0.002 0.000 0.974 72 S CB -0.259 62.938 63.200 -0.005 0.000 0.786 72 S HN 0.930 nan 8.310 nan 0.000 0.492 73 Q N -0.260 119.470 119.800 -0.115 0.000 2.364 73 Q HA -0.094 4.247 4.340 0.001 0.000 0.207 73 Q C 0.498 176.553 176.000 0.091 0.000 0.970 73 Q CA 0.855 56.587 55.803 -0.118 0.000 0.888 73 Q CB -0.433 28.101 28.738 -0.339 0.000 0.951 73 Q HN 0.809 nan 8.270 nan 0.000 0.469 74 W N 0.047 121.401 121.300 0.090 0.000 2.846 74 W HA 0.479 5.140 4.660 0.001 0.000 0.391 74 W C 0.724 177.361 176.519 0.197 0.000 1.011 74 W CA -0.279 57.147 57.345 0.134 0.000 1.832 74 W CB 0.187 29.710 29.460 0.105 0.000 1.151 74 W HN 0.372 nan 8.180 nan 0.000 0.582 75 G N 1.260 110.245 108.800 0.308 0.000 2.153 75 G HA2 -0.299 3.661 3.960 0.001 0.000 0.252 75 G HA3 -0.299 3.661 3.960 0.001 0.000 0.252 75 G C 0.027 174.954 174.900 0.044 0.000 0.994 75 G CA 0.421 45.627 45.100 0.177 0.000 0.698 75 G HN 0.184 nan 8.290 nan 0.000 0.521 76 L N -0.727 120.567 121.223 0.118 0.000 2.335 76 L HA 0.667 5.008 4.340 0.001 0.000 0.268 76 L C 0.298 177.192 176.870 0.041 0.000 1.016 76 L CA -1.308 53.570 54.840 0.063 0.000 0.805 76 L CB 1.322 43.477 42.059 0.160 0.000 1.311 76 L HN 0.103 nan 8.230 nan 0.000 0.456 77 N N 1.505 120.225 118.700 0.033 0.000 2.573 77 N HA 0.411 5.152 4.740 0.001 0.000 0.262 77 N C -1.569 173.959 175.510 0.031 0.000 1.029 77 N CA -0.299 52.774 53.050 0.038 0.000 0.882 77 N CB 0.804 39.316 38.487 0.042 0.000 1.204 77 N HN 0.494 nan 8.380 nan 0.000 0.519 78 L N 2.081 123.310 121.223 0.010 0.000 2.325 78 L HA 0.492 4.833 4.340 0.001 0.000 0.279 78 L C 0.366 177.158 176.870 -0.130 0.000 1.054 78 L CA -0.588 54.189 54.840 -0.105 0.000 0.804 78 L CB 1.523 43.528 42.059 -0.090 0.000 1.200 78 L HN 0.345 nan 8.230 nan 0.000 0.436 79 Q N 1.812 121.399 119.800 -0.355 0.000 2.451 79 Q HA 0.562 4.903 4.340 0.001 0.000 0.281 79 Q C -1.813 173.880 176.000 -0.512 0.000 1.099 79 Q CA -0.837 54.830 55.803 -0.226 0.000 0.806 79 Q CB 3.079 31.744 28.738 -0.122 0.000 1.419 79 Q HN 0.383 nan 8.270 nan 0.000 0.427 80 Y N -0.101 120.143 120.300 -0.092 0.000 2.536 80 Y HA 0.655 5.206 4.550 0.001 0.000 0.347 80 Y C -0.457 175.393 175.900 -0.084 0.000 1.000 80 Y CA -0.930 57.116 58.100 -0.091 0.000 1.051 80 Y CB 2.436 40.874 38.460 -0.037 0.000 1.259 80 Y HN 0.421 nan 8.280 nan 0.000 0.468 81 K N 0.437 120.866 120.400 0.049 0.000 2.542 81 K HA 0.658 4.979 4.320 0.001 0.000 0.259 81 K C -2.112 174.494 176.600 0.011 0.000 0.932 81 K CA -0.550 55.742 56.287 0.008 0.000 0.820 81 K CB 2.034 34.501 32.500 -0.055 0.000 1.345 81 K HN 0.433 nan 8.250 nan 0.000 0.432 82 V N 2.293 122.217 119.914 0.016 0.000 2.439 82 V HA 0.349 4.469 4.120 0.001 0.000 0.282 82 V C 0.043 176.137 176.094 -0.001 0.000 1.039 82 V CA -0.615 61.696 62.300 0.018 0.000 0.913 82 V CB 1.542 33.381 31.823 0.027 0.000 0.983 82 V HN 0.810 nan 8.190 nan 0.000 0.460 83 S N 6.279 121.977 115.700 -0.003 0.000 2.531 83 S HA 0.245 4.716 4.470 0.001 0.000 0.279 83 S C -0.848 173.751 174.600 -0.002 0.000 1.305 83 S CA -0.855 57.338 58.200 -0.013 0.000 1.058 83 S CB 0.939 64.130 63.200 -0.015 0.000 0.899 83 S HN 0.748 nan 8.310 nan 0.000 0.493 84 P HA 0.123 nan 4.420 nan 0.000 0.224 84 P C 0.072 177.373 177.300 0.002 0.000 1.159 84 P CA 0.191 63.291 63.100 -0.000 0.000 0.824 84 P CB 0.212 31.911 31.700 -0.003 0.000 0.833 85 S N -0.322 115.377 115.700 -0.001 0.000 2.513 85 S HA 0.518 4.989 4.470 0.001 0.000 0.299 85 S C -1.962 172.640 174.600 0.003 0.000 1.087 85 S CA -1.688 56.513 58.200 0.002 0.000 1.012 85 S CB 1.373 64.573 63.200 -0.000 0.000 1.044 85 S HN -0.278 nan 8.310 nan 0.000 0.485 86 P HA 0.015 nan 4.420 nan 0.000 0.216 86 P C -0.278 177.025 177.300 0.006 0.000 1.150 86 P CA 1.407 64.513 63.100 0.011 0.000 0.843 86 P CB 0.101 31.809 31.700 0.014 0.000 0.787 87 D N -3.483 116.919 120.400 0.004 0.000 2.801 87 D HA 0.461 5.102 4.640 0.001 0.000 0.277 87 D C 0.119 176.419 176.300 -0.001 0.000 1.125 87 D CA -0.102 53.900 54.000 0.003 0.000 1.102 87 D CB 0.729 41.534 40.800 0.009 0.000 1.400 87 D HN 0.008 nan 8.370 nan 0.000 0.601 88 G N 0.571 109.372 108.800 0.002 0.000 2.734 88 G HA2 -0.180 3.781 3.960 0.001 0.000 0.277 88 G HA3 -0.180 3.781 3.960 0.001 0.000 0.277 88 G C 0.466 175.356 174.900 -0.017 0.000 1.099 88 G CA -0.241 44.859 45.100 -0.000 0.000 1.218 88 G HN 0.225 nan 8.290 nan 0.000 0.554 89 L N 0.899 122.111 121.223 -0.018 0.000 2.093 89 L HA 0.171 4.511 4.340 0.001 0.000 0.208 89 L C 3.080 179.896 176.870 -0.089 0.000 1.085 89 L CA 2.893 57.702 54.840 -0.053 0.000 0.755 89 L CB -0.696 41.341 42.059 -0.037 0.000 0.904 89 L HN 0.867 nan 8.230 nan 0.000 0.435 90 A N -1.493 121.317 122.820 -0.016 0.000 2.178 90 A HA -0.249 4.072 4.320 0.001 0.000 0.218 90 A C 2.195 179.799 177.584 0.034 0.000 1.157 90 A CA 1.102 53.179 52.037 0.067 0.000 0.689 90 A CB -0.583 18.494 19.000 0.129 0.000 0.787 90 A HN 0.507 nan 8.150 nan 0.000 0.465 91 Q N -0.812 118.972 119.800 -0.027 0.000 2.443 91 Q HA -0.111 4.229 4.340 0.001 0.000 0.213 91 Q C 2.122 178.059 176.000 -0.103 0.000 0.982 91 Q CA 0.866 56.648 55.803 -0.034 0.000 0.894 91 Q CB -0.347 28.371 28.738 -0.033 0.000 0.947 91 Q HN 0.749 nan 8.270 nan 0.000 0.480 92 A N -0.217 122.450 122.820 -0.255 0.000 1.933 92 A HA -0.177 4.144 4.320 0.001 0.000 0.218 92 A C 1.507 178.851 177.584 -0.400 0.000 1.175 92 A CA 1.157 52.950 52.037 -0.406 0.000 0.628 92 A CB -0.674 17.944 19.000 -0.637 0.000 0.814 92 A HN 0.458 nan 8.150 nan 0.000 0.444 93 F N -0.395 119.520 119.950 -0.059 0.000 2.407 93 F HA 0.039 4.567 4.527 0.001 0.000 0.299 93 F C 1.979 177.762 175.800 -0.028 0.000 1.097 93 F CA 0.700 58.671 58.000 -0.049 0.000 1.422 93 F CB -0.283 38.658 39.000 -0.098 0.000 1.067 93 F HN 0.126 nan 8.300 nan 0.000 0.539 94 I N -0.096 120.534 120.570 0.100 0.000 2.277 94 I HA -0.218 3.953 4.170 0.001 0.000 0.243 94 I C 2.239 178.371 176.117 0.026 0.000 1.094 94 I CA 1.052 62.386 61.300 0.056 0.000 1.393 94 I CB -0.415 37.606 38.000 0.036 0.000 1.078 94 I HN 0.030 nan 8.210 nan 0.000 0.417 95 I N 0.961 121.526 120.570 -0.008 0.000 2.194 95 I HA -0.235 3.935 4.170 0.001 0.000 0.246 95 I C 2.029 178.146 176.117 0.001 0.000 1.093 95 I CA 1.747 63.035 61.300 -0.020 0.000 1.355 95 I CB -0.688 37.276 38.000 -0.059 0.000 1.046 95 I HN 0.293 nan 8.210 nan 0.000 0.413 96 G N -0.235 108.574 108.800 0.016 0.000 3.523 96 G HA2 0.022 3.983 3.960 0.001 0.000 0.270 96 G HA3 0.022 3.983 3.960 0.001 0.000 0.270 96 G C 1.136 176.128 174.900 0.155 0.000 1.134 96 G CA -0.246 44.912 45.100 0.098 0.000 0.825 96 G HN 0.368 nan 8.290 nan 0.000 0.534 97 E N 0.516 120.771 120.200 0.092 0.000 2.097 97 E HA -0.227 4.123 4.350 0.001 0.000 0.196 97 E C 1.970 178.590 176.600 0.033 0.000 1.000 97 E CA 1.465 57.903 56.400 0.064 0.000 0.804 97 E CB 0.025 29.746 29.700 0.034 0.000 0.740 97 E HN 0.649 nan 8.360 nan 0.000 0.454 98 E N -0.530 119.698 120.200 0.047 0.000 2.072 98 E HA -0.178 4.173 4.350 0.001 0.000 0.190 98 E C 1.963 178.588 176.600 0.042 0.000 0.982 98 E CA 0.843 57.256 56.400 0.023 0.000 0.803 98 E CB -0.320 29.401 29.700 0.034 0.000 0.755 98 E HN 0.334 nan 8.360 nan 0.000 0.453 99 F N 1.609 121.542 119.950 -0.029 0.000 2.091 99 F HA -0.216 4.312 4.527 0.001 0.000 0.299 99 F C 1.875 177.661 175.800 -0.023 0.000 1.103 99 F CA 1.708 59.692 58.000 -0.027 0.000 1.228 99 F CB -0.239 38.741 39.000 -0.033 0.000 0.984 99 F HN 0.024 nan 8.300 nan 0.000 0.477 100 I N 0.011 120.488 120.570 -0.156 0.000 2.315 100 I HA -0.065 4.106 4.170 0.001 0.000 0.248 100 I C 2.154 178.133 176.117 -0.231 0.000 1.117 100 I CA 0.900 62.056 61.300 -0.240 0.000 1.404 100 I CB -1.289 36.727 38.000 0.026 0.000 1.071 100 I HN 0.505 nan 8.210 nan 0.000 0.419 101 G N 1.110 109.789 108.800 -0.201 0.000 2.622 101 G HA2 -0.341 3.620 3.960 0.001 0.000 0.307 101 G HA3 -0.341 3.620 3.960 0.001 0.000 0.307 101 G C 0.620 175.312 174.900 -0.347 0.000 1.226 101 G CA 0.558 45.480 45.100 -0.297 0.000 0.997 101 G HN 0.441 nan 8.290 nan 0.000 0.551 102 H N 2.329 121.372 119.070 -0.045 0.000 2.586 102 H HA 0.239 4.796 4.556 0.001 0.000 0.273 102 H C 0.408 175.722 175.328 -0.023 0.000 0.997 102 H CA 0.550 56.583 56.048 -0.025 0.000 1.177 102 H CB 0.167 29.917 29.762 -0.021 0.000 1.471 102 H HN 0.442 nan 8.280 nan 0.000 0.538 103 D N 1.179 121.598 120.400 0.031 0.000 2.387 103 D HA 0.058 4.699 4.640 0.001 0.000 0.251 103 D C 0.105 176.428 176.300 0.039 0.000 1.141 103 D CA -0.283 53.728 54.000 0.019 0.000 0.987 103 D CB 1.311 42.086 40.800 -0.042 0.000 1.116 103 D HN 0.072 nan 8.370 nan 0.000 0.491 104 D N -0.097 120.340 120.400 0.061 0.000 2.358 104 D HA 0.201 4.842 4.640 0.001 0.000 0.244 104 D C -0.311 176.054 176.300 0.109 0.000 1.163 104 D CA 0.102 54.164 54.000 0.103 0.000 0.945 104 D CB 1.115 41.986 40.800 0.119 0.000 1.152 104 D HN 0.145 nan 8.370 nan 0.000 0.451 105 C N 0.525 119.929 119.300 0.173 0.000 2.888 105 C HA 0.755 5.216 4.460 0.001 0.000 0.308 105 C C -0.689 174.409 174.990 0.180 0.000 1.213 105 C CA -0.294 58.841 59.018 0.196 0.000 1.461 105 C CB 0.823 28.734 27.740 0.284 0.000 1.934 105 C HN 0.661 nan 8.230 nan 0.000 0.474 106 A N 3.470 126.304 122.820 0.024 0.000 2.320 106 A HA 0.885 5.206 4.320 0.001 0.000 0.334 106 A C -1.336 176.225 177.584 -0.039 0.000 1.147 106 A CA -0.480 51.399 52.037 -0.264 0.000 0.820 106 A CB 1.214 19.777 19.000 -0.728 0.000 1.218 106 A HN 1.120 nan 8.150 nan 0.000 0.482 107 L N 2.002 123.220 121.223 -0.009 0.000 2.410 107 L HA 0.758 5.099 4.340 0.001 0.000 0.270 107 L C -1.201 175.732 176.870 0.105 0.000 0.983 107 L CA -0.495 54.394 54.840 0.082 0.000 0.822 107 L CB 1.929 44.103 42.059 0.193 0.000 1.285 107 L HN 0.703 nan 8.230 nan 0.000 0.409 108 V N 5.881 125.828 119.914 0.055 0.000 2.789 108 V HA 0.572 4.693 4.120 0.001 0.000 0.311 108 V C -0.728 175.451 176.094 0.142 0.000 1.073 108 V CA -0.705 61.667 62.300 0.121 0.000 0.921 108 V CB 2.219 34.072 31.823 0.049 0.000 1.009 108 V HN 0.735 nan 8.190 nan 0.000 0.426 109 L N 5.476 126.835 121.223 0.226 0.000 2.349 109 L HA 0.405 4.746 4.340 0.001 0.000 0.275 109 L C 1.843 178.800 176.870 0.145 0.000 1.115 109 L CA 0.374 55.317 54.840 0.172 0.000 0.820 109 L CB 1.073 43.264 42.059 0.219 0.000 1.135 109 L HN 0.843 nan 8.230 nan 0.000 0.445 110 G N 1.268 110.118 108.800 0.084 0.000 2.462 110 G HA2 -0.261 3.700 3.960 0.001 0.000 0.220 110 G HA3 -0.261 3.700 3.960 0.001 0.000 0.220 110 G C 0.799 175.768 174.900 0.114 0.000 1.121 110 G CA 0.832 45.982 45.100 0.084 0.000 0.758 110 G HN 0.885 nan 8.290 nan 0.000 0.559 111 D N -0.832 119.622 120.400 0.090 0.000 2.368 111 D HA 0.032 4.673 4.640 0.001 0.000 0.218 111 D C 0.208 176.505 176.300 -0.005 0.000 1.112 111 D CA -0.482 53.543 54.000 0.042 0.000 0.834 111 D CB -0.601 40.202 40.800 0.005 0.000 0.953 111 D HN 0.143 nan 8.370 nan 0.000 0.505 112 N N 0.869 119.611 118.700 0.070 0.000 2.422 112 N HA 0.288 5.029 4.740 0.001 0.000 0.266 112 N C -0.588 174.906 175.510 -0.027 0.000 1.007 112 N CA -0.448 52.603 53.050 0.001 0.000 0.941 112 N CB 1.664 40.290 38.487 0.232 0.000 1.115 112 N HN 0.081 nan 8.380 nan 0.000 0.492 113 I N 3.843 124.261 120.570 -0.254 0.000 2.354 113 I HA 0.321 4.492 4.170 0.001 0.000 0.286 113 I C -0.893 175.149 176.117 -0.124 0.000 1.007 113 I CA -0.532 60.712 61.300 -0.093 0.000 1.167 113 I CB 0.509 38.390 38.000 -0.198 0.000 1.320 113 I HN 0.250 nan 8.210 nan 0.000 0.458 114 F N 6.232 126.354 119.950 0.287 0.000 2.436 114 F HA 0.465 4.993 4.527 0.001 0.000 0.340 114 F C -0.348 175.687 175.800 0.390 0.000 1.113 114 F CA -0.769 57.420 58.000 0.316 0.000 1.022 114 F CB 1.351 40.485 39.000 0.223 0.000 1.128 114 F HN 0.301 nan 8.300 nan 0.000 0.466 115 Y N 1.182 121.739 120.300 0.429 0.000 2.421 115 Y HA 0.761 5.311 4.550 0.001 0.000 0.339 115 Y C -0.521 175.569 175.900 0.316 0.000 0.996 115 Y CA -1.148 57.169 58.100 0.362 0.000 1.046 115 Y CB 2.260 40.969 38.460 0.415 0.000 1.226 115 Y HN 0.748 nan 8.280 nan 0.000 0.445 116 G N 4.576 113.106 108.800 -0.451 0.000 2.219 116 G HA2 0.035 3.996 3.960 0.001 0.000 0.304 116 G HA3 0.035 3.996 3.960 0.001 0.000 0.304 116 G C -0.516 174.129 174.900 -0.426 0.000 1.712 116 G CA -0.589 44.189 45.100 -0.536 0.000 0.905 116 G HN 0.855 nan 8.290 nan 0.000 0.706 117 H N 1.588 120.369 119.070 -0.483 0.000 2.321 117 H HA -0.103 4.454 4.556 0.001 0.000 0.295 117 H C 1.210 176.431 175.328 -0.178 0.000 1.102 117 H CA 2.179 58.060 56.048 -0.278 0.000 1.266 117 H CB 0.375 30.016 29.762 -0.201 0.000 1.363 117 H HN 0.489 nan 8.280 nan 0.000 0.492 118 D N 0.487 120.908 120.400 0.036 0.000 2.349 118 D HA -0.052 4.589 4.640 0.001 0.000 0.224 118 D C 2.235 178.654 176.300 0.198 0.000 1.029 118 D CA -0.083 54.000 54.000 0.137 0.000 0.879 118 D CB -0.050 40.828 40.800 0.131 0.000 0.906 118 D HN 0.283 nan 8.370 nan 0.000 0.528 119 L N 1.525 122.866 121.223 0.197 0.000 2.042 119 L HA -0.089 4.252 4.340 0.001 0.000 0.210 119 L C -0.923 176.038 176.870 0.151 0.000 1.076 119 L CA 2.071 57.097 54.840 0.310 0.000 0.749 119 L CB -1.166 41.061 42.059 0.279 0.000 0.893 119 L HN -0.048 nan 8.230 nan 0.000 0.432 120 P HA -0.176 nan 4.420 nan 0.000 0.216 120 P C 1.335 178.655 177.300 0.033 0.000 1.150 120 P CA 1.656 64.776 63.100 0.032 0.000 0.837 120 P CB -0.045 31.654 31.700 -0.002 0.000 0.786 121 K N -0.448 119.982 120.400 0.049 0.000 2.032 121 K HA -0.128 4.193 4.320 0.001 0.000 0.209 121 K C 2.149 178.759 176.600 0.017 0.000 1.048 121 K CA 1.218 57.526 56.287 0.034 0.000 0.927 121 K CB -0.974 31.557 32.500 0.052 0.000 0.712 121 K HN 0.150 nan 8.250 nan 0.000 0.441 122 L N 0.643 121.903 121.223 0.062 0.000 2.043 122 L HA -0.233 4.107 4.340 0.001 0.000 0.212 122 L C 2.586 179.453 176.870 -0.004 0.000 1.075 122 L CA 1.466 56.322 54.840 0.027 0.000 0.752 122 L CB -0.285 41.860 42.059 0.144 0.000 0.891 122 L HN 0.319 nan 8.230 nan 0.000 0.432 123 M N -1.390 118.220 119.600 0.017 0.000 2.288 123 M HA -0.164 4.316 4.480 0.001 0.000 0.266 123 M C 2.069 178.227 176.300 -0.237 0.000 1.072 123 M CA 1.091 56.291 55.300 -0.168 0.000 1.132 123 M CB -0.249 32.293 32.600 -0.095 0.000 1.386 123 M HN 0.090 nan 8.290 nan 0.000 0.432 124 E N 1.162 121.300 120.200 -0.103 0.000 2.106 124 E HA -0.110 4.240 4.350 0.001 0.000 0.192 124 E C 1.879 178.415 176.600 -0.108 0.000 0.984 124 E CA 1.738 58.092 56.400 -0.077 0.000 0.806 124 E CB -0.094 29.587 29.700 -0.032 0.000 0.750 124 E HN 0.388 nan 8.360 nan 0.000 0.458 125 A N 0.770 123.516 122.820 -0.124 0.000 1.877 125 A HA -0.071 4.250 4.320 0.001 0.000 0.216 125 A C 2.446 179.913 177.584 -0.194 0.000 1.186 125 A CA 2.121 54.075 52.037 -0.138 0.000 0.620 125 A CB -1.058 17.859 19.000 -0.139 0.000 0.822 125 A HN 0.380 nan 8.150 nan 0.000 0.443 126 A N -0.755 121.879 122.820 -0.312 0.000 1.969 126 A HA 0.049 4.370 4.320 0.001 0.000 0.218 126 A C 2.186 179.593 177.584 -0.296 0.000 1.169 126 A CA 1.670 53.467 52.037 -0.399 0.000 0.635 126 A CB -0.755 17.822 19.000 -0.706 0.000 0.810 126 A HN 0.376 nan 8.150 nan 0.000 0.445 127 V N 0.857 120.607 119.914 -0.272 0.000 2.427 127 V HA -0.202 3.919 4.120 0.001 0.000 0.248 127 V C 2.158 178.243 176.094 -0.015 0.000 1.051 127 V CA 1.993 64.268 62.300 -0.042 0.000 1.048 127 V CB -0.824 31.006 31.823 0.011 0.000 0.666 127 V HN 0.548 nan 8.190 nan 0.000 0.456 128 N N 0.192 118.861 118.700 -0.051 0.000 2.216 128 N HA -0.074 4.667 4.740 0.001 0.000 0.183 128 N C 1.094 176.587 175.510 -0.028 0.000 1.017 128 N CA 0.446 53.478 53.050 -0.031 0.000 0.861 128 N CB -0.275 38.190 38.487 -0.038 0.000 0.986 128 N HN 0.526 nan 8.380 nan 0.000 0.428 129 K N 2.067 122.437 120.400 -0.050 0.000 2.550 129 K HA -0.131 4.190 4.320 0.001 0.000 0.280 129 K C 0.905 177.503 176.600 -0.004 0.000 0.987 129 K CA 0.638 56.902 56.287 -0.038 0.000 1.048 129 K CB 0.472 32.933 32.500 -0.066 0.000 0.879 129 K HN 0.328 nan 8.250 nan 0.000 0.491 130 E N 1.632 121.838 120.200 0.009 0.000 2.399 130 E HA 0.010 4.361 4.350 0.001 0.000 0.205 130 E C -0.260 176.369 176.600 0.048 0.000 0.906 130 E CA -0.297 56.120 56.400 0.028 0.000 0.998 130 E CB 0.401 30.113 29.700 0.019 0.000 1.002 130 E HN 0.469 nan 8.360 nan 0.000 0.501 131 S N 0.274 116.004 115.700 0.050 0.000 2.472 131 S HA 0.686 5.157 4.470 0.001 0.000 0.303 131 S C 0.608 175.278 174.600 0.117 0.000 1.099 131 S CA -0.073 58.177 58.200 0.083 0.000 1.077 131 S CB 1.696 64.934 63.200 0.064 0.000 1.031 131 S HN 0.577 nan 8.310 nan 0.000 0.487 132 G N 1.698 110.635 108.800 0.228 0.000 2.484 132 G HA2 0.412 4.373 3.960 0.001 0.000 0.225 132 G HA3 0.412 4.373 3.960 0.001 0.000 0.225 132 G C -0.264 174.636 174.900 -0.001 0.000 1.250 132 G CA -0.138 45.165 45.100 0.338 0.000 0.926 132 G HN 2.093 nan 8.290 nan 0.000 0.581 133 A N -1.618 121.041 122.820 -0.269 0.000 2.539 133 A HA 0.914 5.234 4.320 0.001 0.000 0.296 133 A C -0.330 177.083 177.584 -0.283 0.000 1.073 133 A CA 0.655 52.399 52.037 -0.489 0.000 0.700 133 A CB 1.897 20.258 19.000 -1.066 0.000 1.296 133 A HN 1.665 nan 8.150 nan 0.000 0.405 134 T N 1.710 116.125 114.554 -0.231 0.000 2.815 134 T HA 0.551 4.902 4.350 0.001 0.000 0.289 134 T C 0.062 174.693 174.700 -0.115 0.000 1.000 134 T CA -0.312 61.673 62.100 -0.192 0.000 0.958 134 T CB 0.778 69.530 68.868 -0.194 0.000 0.944 134 T HN 1.393 nan 8.240 nan 0.000 0.442 135 V N 0.926 120.730 119.914 -0.184 0.000 2.973 135 V HA 0.778 4.899 4.120 0.001 0.000 0.314 135 V C -0.823 175.129 176.094 -0.236 0.000 1.066 135 V CA -0.935 61.286 62.300 -0.132 0.000 1.021 135 V CB 0.928 32.680 31.823 -0.118 0.000 1.076 135 V HN 0.734 nan 8.190 nan 0.000 0.462 136 F N 1.685 121.419 119.950 -0.360 0.000 2.426 136 F HA 0.803 5.331 4.527 0.001 0.000 0.348 136 F C 0.530 176.139 175.800 -0.319 0.000 1.124 136 F CA -0.210 57.593 58.000 -0.328 0.000 1.008 136 F CB 1.771 40.581 39.000 -0.318 0.000 1.139 136 F HN 0.919 nan 8.300 nan 0.000 0.452 137 A N 3.707 126.415 122.820 -0.187 0.000 2.355 137 A HA 0.719 5.040 4.320 0.001 0.000 0.324 137 A C -2.199 175.428 177.584 0.072 0.000 1.117 137 A CA -0.602 51.383 52.037 -0.087 0.000 0.785 137 A CB 1.102 20.056 19.000 -0.078 0.000 1.254 137 A HN 0.694 nan 8.150 nan 0.000 0.453 138 Y N 1.790 122.001 120.300 -0.148 0.000 2.373 138 Y HA 0.355 4.906 4.550 0.001 0.000 0.336 138 Y C -0.054 175.671 175.900 -0.292 0.000 0.979 138 Y CA -0.638 57.355 58.100 -0.177 0.000 1.080 138 Y CB 1.158 39.436 38.460 -0.303 0.000 1.190 138 Y HN 0.833 nan 8.280 nan 0.000 0.446 139 H N 5.890 124.388 119.070 -0.953 0.000 2.929 139 H HA 0.418 4.975 4.556 0.002 0.000 0.317 139 H C -0.786 174.142 175.328 -0.666 0.000 1.031 139 H CA 0.811 56.237 56.048 -1.036 0.000 1.466 139 H CB 0.359 29.586 29.762 -0.893 0.000 1.482 139 H HN 0.608 nan 8.280 nan 0.000 0.561 140 V N 2.739 122.395 119.914 -0.430 0.000 3.046 140 V HA 0.322 4.443 4.120 0.001 0.000 0.316 140 V C 0.543 176.611 176.094 -0.043 0.000 1.104 140 V CA -1.101 61.141 62.300 -0.096 0.000 1.006 140 V CB 2.102 33.886 31.823 -0.065 0.000 1.058 140 V HN 0.631 nan 8.190 nan 0.000 0.440 141 N N 1.260 120.010 118.700 0.084 0.000 2.422 141 N HA 0.056 4.797 4.740 0.001 0.000 0.181 141 N C 0.081 175.638 175.510 0.078 0.000 1.080 141 N CA 1.038 54.139 53.050 0.086 0.000 0.893 141 N CB -0.041 38.500 38.487 0.089 0.000 0.973 141 N HN 0.973 nan 8.380 nan 0.000 0.456 142 D N -1.367 119.111 120.400 0.130 0.000 2.886 142 D HA 0.231 4.872 4.640 0.001 0.000 0.355 142 D C -2.235 174.196 176.300 0.218 0.000 1.274 142 D CA -1.564 52.524 54.000 0.147 0.000 0.836 142 D CB 0.890 41.775 40.800 0.141 0.000 1.109 142 D HN -0.074 nan 8.370 nan 0.000 0.488 143 P HA -0.245 nan 4.420 nan 0.000 0.217 143 P C 1.598 179.022 177.300 0.207 0.000 1.151 143 P CA 1.521 64.728 63.100 0.179 0.000 0.849 143 P CB 0.141 31.878 31.700 0.062 0.000 0.787 144 E N 0.232 120.502 120.200 0.118 0.000 2.333 144 E HA -0.232 4.119 4.350 0.001 0.000 0.200 144 E C 1.437 178.061 176.600 0.041 0.000 1.010 144 E CA 1.183 57.626 56.400 0.072 0.000 0.841 144 E CB -0.567 29.157 29.700 0.040 0.000 0.757 144 E HN 0.315 nan 8.360 nan 0.000 0.508 145 R N -0.357 120.152 120.500 0.015 0.000 2.223 145 R HA 0.136 4.477 4.340 0.001 0.000 0.198 145 R C 0.453 176.561 176.300 -0.320 0.000 0.984 145 R CA 0.419 56.387 56.100 -0.220 0.000 1.018 145 R CB -0.026 30.017 30.300 -0.429 0.000 0.945 145 R HN 0.251 nan 8.270 nan 0.000 0.479 146 Y N -0.083 120.272 120.300 0.092 0.000 2.699 146 Y HA 0.541 5.092 4.550 0.001 0.000 0.326 146 Y C 1.167 177.131 175.900 0.108 0.000 1.141 146 Y CA -1.333 56.842 58.100 0.125 0.000 1.246 146 Y CB 0.345 38.916 38.460 0.184 0.000 1.426 146 Y HN -0.121 nan 8.280 nan 0.000 0.559 147 G N 0.400 109.388 108.800 0.313 0.000 2.364 147 G HA2 0.458 4.418 3.960 0.001 0.000 0.267 147 G HA3 0.458 4.418 3.960 0.001 0.000 0.267 147 G C -1.281 173.734 174.900 0.192 0.000 1.233 147 G CA -0.250 44.977 45.100 0.212 0.000 0.885 147 G HN 0.326 nan 8.290 nan 0.000 0.490 148 V N 2.988 122.995 119.914 0.155 0.000 2.459 148 V HA 0.458 4.578 4.120 0.001 0.000 0.295 148 V C -0.041 176.131 176.094 0.130 0.000 1.029 148 V CA -0.852 61.532 62.300 0.141 0.000 0.874 148 V CB 1.632 33.531 31.823 0.127 0.000 0.985 148 V HN 0.555 nan 8.190 nan 0.000 0.438 149 V N 5.062 125.064 119.914 0.147 0.000 2.384 149 V HA 0.540 4.661 4.120 0.001 0.000 0.287 149 V C -0.172 176.066 176.094 0.239 0.000 1.020 149 V CA -0.225 62.167 62.300 0.154 0.000 0.850 149 V CB 1.552 33.430 31.823 0.091 0.000 0.987 149 V HN 1.026 nan 8.190 nan 0.000 0.436 150 E N 6.701 127.012 120.200 0.185 0.000 2.175 150 E HA 0.578 4.929 4.350 0.001 0.000 0.278 150 E C -1.403 175.309 176.600 0.186 0.000 0.969 150 E CA -0.555 55.927 56.400 0.137 0.000 0.796 150 E CB 1.451 31.182 29.700 0.051 0.000 1.104 150 E HN 0.680 nan 8.360 nan 0.000 0.395 151 F N 1.125 121.028 119.950 -0.078 0.000 2.664 151 F HA 0.480 5.008 4.527 0.001 0.000 0.317 151 F C -0.258 175.487 175.800 -0.093 0.000 1.108 151 F CA -1.336 56.607 58.000 -0.094 0.000 0.957 151 F CB 0.738 39.655 39.000 -0.139 0.000 1.365 151 F HN 0.222 nan 8.300 nan 0.000 0.475 152 D N 0.434 120.896 120.400 0.104 0.000 2.384 152 D HA 0.097 4.738 4.640 0.001 0.000 0.244 152 D C 0.433 176.731 176.300 -0.003 0.000 1.251 152 D CA 0.213 54.221 54.000 0.013 0.000 0.961 152 D CB 1.431 42.259 40.800 0.046 0.000 1.116 152 D HN 0.804 nan 8.370 nan 0.000 0.484 153 Q N -0.029 119.751 119.800 -0.034 0.000 2.378 153 Q HA -0.013 4.328 4.340 0.001 0.000 0.205 153 Q C 1.479 177.482 176.000 0.005 0.000 0.954 153 Q CA 0.540 56.326 55.803 -0.028 0.000 0.901 153 Q CB 0.398 29.110 28.738 -0.043 0.000 0.981 153 Q HN 0.225 nan 8.270 nan 0.000 0.483 154 K N -0.726 119.681 120.400 0.011 0.000 2.217 154 K HA 0.032 4.353 4.320 0.001 0.000 0.202 154 K C 1.144 177.745 176.600 0.001 0.000 1.051 154 K CA 1.101 57.389 56.287 0.001 0.000 0.952 154 K CB 0.296 32.795 32.500 -0.002 0.000 0.736 154 K HN 0.352 nan 8.250 nan 0.000 0.453 155 G N 1.108 109.940 108.800 0.054 0.000 2.154 155 G HA2 -0.178 3.783 3.960 0.001 0.000 0.186 155 G HA3 -0.178 3.783 3.960 0.001 0.000 0.186 155 G C -0.031 174.848 174.900 -0.035 0.000 1.000 155 G CA 0.080 45.184 45.100 0.006 0.000 0.664 155 G HN 0.206 nan 8.290 nan 0.000 0.513 156 T N 1.605 116.181 114.554 0.037 0.000 2.771 156 T HA 0.674 5.024 4.350 0.001 0.000 0.291 156 T C 0.751 175.495 174.700 0.074 0.000 0.954 156 T CA 0.460 62.572 62.100 0.021 0.000 1.045 156 T CB 1.704 70.585 68.868 0.021 0.000 0.917 156 T HN 1.330 nan 8.240 nan 0.000 0.484 157 A N 2.374 125.219 122.820 0.040 0.000 2.498 157 A HA 0.392 4.713 4.320 0.001 0.000 0.239 157 A C 1.375 179.009 177.584 0.082 0.000 1.068 157 A CA -0.303 51.782 52.037 0.079 0.000 0.766 157 A CB 0.050 19.073 19.000 0.039 0.000 1.003 157 A HN 1.082 nan 8.150 nan 0.000 0.497 158 V N -0.483 119.486 119.914 0.092 0.000 3.548 158 V HA 0.455 4.576 4.120 0.001 0.000 0.279 158 V C 0.329 176.458 176.094 0.058 0.000 1.446 158 V CA 1.000 63.336 62.300 0.061 0.000 1.023 158 V CB -0.748 31.100 31.823 0.042 0.000 0.820 158 V HN 1.604 nan 8.190 nan 0.000 0.438 159 S N -0.007 115.736 115.700 0.072 0.000 2.543 159 S HA 0.756 5.227 4.470 0.001 0.000 0.274 159 S C -1.456 173.194 174.600 0.084 0.000 1.149 159 S CA -0.674 57.567 58.200 0.069 0.000 0.866 159 S CB 1.710 64.943 63.200 0.056 0.000 1.111 159 S HN 0.308 nan 8.310 nan 0.000 0.457 160 L N 1.706 122.978 121.223 0.082 0.000 2.372 160 L HA 0.628 4.969 4.340 0.001 0.000 0.274 160 L C -0.705 176.217 176.870 0.087 0.000 0.988 160 L CA -0.342 54.554 54.840 0.094 0.000 0.833 160 L CB 1.869 43.990 42.059 0.102 0.000 1.236 160 L HN 0.794 nan 8.230 nan 0.000 0.410 161 E N 3.260 123.515 120.200 0.092 0.000 2.241 161 E HA 0.241 4.592 4.350 0.001 0.000 0.263 161 E C -1.173 175.484 176.600 0.094 0.000 0.882 161 E CA -0.864 55.586 56.400 0.083 0.000 0.769 161 E CB 2.378 32.121 29.700 0.072 0.000 1.185 161 E HN 0.356 nan 8.360 nan 0.000 0.415 162 E N 2.897 123.150 120.200 0.087 0.000 2.220 162 E HA 0.018 4.369 4.350 0.001 0.000 0.272 162 E C -0.530 176.115 176.600 0.075 0.000 1.099 162 E CA 0.048 56.501 56.400 0.089 0.000 0.907 162 E CB 0.348 30.095 29.700 0.077 0.000 1.022 162 E HN 0.439 nan 8.360 nan 0.000 0.428 163 K N 1.745 122.195 120.400 0.085 0.000 3.689 163 K HA -0.155 4.166 4.320 0.001 0.000 0.276 163 K C -2.271 174.360 176.600 0.053 0.000 0.932 163 K CA 0.112 56.436 56.287 0.061 0.000 0.758 163 K CB -1.030 31.488 32.500 0.031 0.000 1.500 163 K HN 0.405 nan 8.250 nan 0.000 0.448 164 P HA -0.070 nan 4.420 nan 0.000 0.268 164 P C 0.513 177.837 177.300 0.040 0.000 1.204 164 P CA -0.284 62.846 63.100 0.051 0.000 0.768 164 P CB 0.950 32.684 31.700 0.057 0.000 0.842 165 L N 2.588 123.829 121.223 0.031 0.000 2.156 165 L HA -0.048 4.292 4.340 0.001 0.000 0.208 165 L C 1.407 178.292 176.870 0.025 0.000 1.095 165 L CA 1.919 56.774 54.840 0.025 0.000 0.770 165 L CB -0.843 41.228 42.059 0.020 0.000 0.914 165 L HN 0.427 nan 8.230 nan 0.000 0.439 166 Q N 0.310 120.126 119.800 0.027 0.000 2.788 166 Q HA 0.302 4.643 4.340 0.001 0.000 0.285 166 Q C -2.379 173.638 176.000 0.030 0.000 1.063 166 Q CA -2.227 53.591 55.803 0.025 0.000 0.958 166 Q CB 0.622 29.373 28.738 0.021 0.000 1.211 166 Q HN 0.072 nan 8.270 nan 0.000 0.478 167 P HA -0.094 nan 4.420 nan 0.000 0.260 167 P C -0.131 177.190 177.300 0.035 0.000 1.172 167 P CA 0.246 63.372 63.100 0.043 0.000 0.760 167 P CB 0.759 32.486 31.700 0.044 0.000 0.773 168 K N 0.788 121.212 120.400 0.040 0.000 2.459 168 K HA 0.108 4.429 4.320 0.001 0.000 0.193 168 K C 0.795 177.408 176.600 0.022 0.000 1.030 168 K CA 0.602 56.905 56.287 0.027 0.000 1.026 168 K CB 0.118 32.637 32.500 0.031 0.000 0.809 168 K HN 0.520 nan 8.250 nan 0.000 0.504 169 S N -0.469 115.256 115.700 0.042 0.000 2.615 169 S HA 0.253 4.724 4.470 0.001 0.000 0.268 169 S C -0.810 173.816 174.600 0.043 0.000 1.146 169 S CA -0.784 57.450 58.200 0.057 0.000 0.818 169 S CB 0.763 64.026 63.200 0.104 0.000 1.111 169 S HN 0.038 nan 8.310 nan 0.000 0.465 170 N N 0.680 119.381 118.700 0.001 0.000 2.268 170 N HA 0.180 4.921 4.740 0.001 0.000 0.204 170 N C -1.240 174.006 175.510 -0.440 0.000 1.124 170 N CA 0.289 53.168 53.050 -0.285 0.000 0.838 170 N CB 0.040 38.145 38.487 -0.637 0.000 0.994 170 N HN 0.530 nan 8.380 nan 0.000 0.489 171 Y N 0.830 121.060 120.300 -0.117 0.000 2.353 171 Y HA 0.445 4.996 4.550 0.001 0.000 0.340 171 Y C 0.452 176.323 175.900 -0.048 0.000 0.972 171 Y CA -0.883 57.178 58.100 -0.064 0.000 1.157 171 Y CB 1.122 39.641 38.460 0.097 0.000 1.157 171 Y HN -0.080 nan 8.280 nan 0.000 0.495 172 A N 3.303 126.091 122.820 -0.054 0.000 2.327 172 A HA 0.592 4.912 4.320 0.001 0.000 0.283 172 A C -0.579 176.935 177.584 -0.116 0.000 1.127 172 A CA -0.628 51.363 52.037 -0.076 0.000 0.810 172 A CB 0.400 19.198 19.000 -0.335 0.000 1.066 172 A HN 0.550 nan 8.150 nan 0.000 0.492 173 V N 3.178 123.070 119.914 -0.037 0.000 2.432 173 V HA 0.340 4.460 4.120 0.001 0.000 0.271 173 V C 1.113 177.094 176.094 -0.189 0.000 1.046 173 V CA 0.221 62.467 62.300 -0.089 0.000 0.945 173 V CB 0.623 32.470 31.823 0.040 0.000 0.992 173 V HN 1.108 nan 8.190 nan 0.000 0.471 174 T N 1.797 116.104 114.554 -0.411 0.000 2.824 174 T HA 0.442 4.793 4.350 0.001 0.000 0.277 174 T C 0.980 175.580 174.700 -0.168 0.000 0.975 174 T CA -0.004 61.788 62.100 -0.513 0.000 0.966 174 T CB 1.493 69.841 68.868 -0.867 0.000 1.054 174 T HN 0.762 nan 8.240 nan 0.000 0.533 175 G N 0.158 109.062 108.800 0.173 0.000 3.639 175 G HA2 0.443 4.404 3.960 0.001 0.000 0.279 175 G HA3 0.443 4.404 3.960 0.001 0.000 0.279 175 G C -0.502 174.523 174.900 0.208 0.000 1.312 175 G CA -0.289 44.995 45.100 0.306 0.000 1.355 175 G HN 0.620 nan 8.290 nan 0.000 0.595 176 L N 0.501 121.551 121.223 -0.289 0.000 2.376 176 L HA 0.745 5.086 4.340 0.001 0.000 0.275 176 L C -1.782 174.773 176.870 -0.524 0.000 0.987 176 L CA -1.565 53.055 54.840 -0.367 0.000 0.828 176 L CB 1.239 42.831 42.059 -0.780 0.000 1.249 176 L HN 0.129 nan 8.230 nan 0.000 0.409 177 Y N 4.304 124.502 120.300 -0.170 0.000 2.524 177 Y HA 0.669 5.220 4.550 0.001 0.000 0.347 177 Y C -1.063 174.549 175.900 -0.479 0.000 1.005 177 Y CA -0.996 56.981 58.100 -0.204 0.000 1.025 177 Y CB 1.869 40.207 38.460 -0.204 0.000 1.275 177 Y HN 0.354 nan 8.280 nan 0.000 0.460 178 F N 2.054 121.789 119.950 -0.358 0.000 2.493 178 F HA 0.599 5.127 4.527 0.001 0.000 0.329 178 F C -0.955 174.518 175.800 -0.545 0.000 1.126 178 F CA -1.308 56.515 58.000 -0.295 0.000 0.937 178 F CB 1.183 40.124 39.000 -0.097 0.000 1.146 178 F HN 0.358 nan 8.300 nan 0.000 0.442 179 Y N 1.052 121.410 120.300 0.097 0.000 2.524 179 Y HA 0.386 4.937 4.550 0.001 0.000 0.344 179 Y C -0.085 175.848 175.900 0.055 0.000 1.012 179 Y CA -1.300 56.785 58.100 -0.025 0.000 1.068 179 Y CB 1.479 39.890 38.460 -0.081 0.000 1.249 179 Y HN 0.556 nan 8.280 nan 0.000 0.468 180 D N -0.537 120.012 120.400 0.248 0.000 2.432 180 D HA 0.052 4.692 4.640 0.001 0.000 0.258 180 D C 0.375 176.780 176.300 0.174 0.000 1.146 180 D CA -0.578 53.538 54.000 0.193 0.000 1.015 180 D CB 0.548 41.453 40.800 0.175 0.000 1.107 180 D HN 0.626 nan 8.370 nan 0.000 0.529 181 N N -0.898 117.872 118.700 0.116 0.000 2.430 181 N HA -0.211 4.530 4.740 0.001 0.000 0.186 181 N C 1.354 176.890 175.510 0.043 0.000 1.032 181 N CA 1.387 54.483 53.050 0.077 0.000 0.893 181 N CB -0.047 38.486 38.487 0.077 0.000 0.957 181 N HN 0.418 nan 8.380 nan 0.000 0.442 182 S N -1.193 114.541 115.700 0.057 0.000 2.547 182 S HA -0.057 4.414 4.470 0.001 0.000 0.235 182 S C 1.840 176.396 174.600 -0.073 0.000 0.980 182 S CA 0.589 58.786 58.200 -0.006 0.000 0.941 182 S CB -0.317 62.869 63.200 -0.023 0.000 0.763 182 S HN 0.201 nan 8.310 nan 0.000 0.532 183 V N 1.348 121.216 119.914 -0.076 0.000 2.548 183 V HA -0.081 4.040 4.120 0.001 0.000 0.249 183 V C 2.257 178.135 176.094 -0.359 0.000 1.055 183 V CA 1.640 63.751 62.300 -0.315 0.000 1.065 183 V CB -0.400 30.997 31.823 -0.709 0.000 0.681 183 V HN 0.499 nan 8.190 nan 0.000 0.462 184 V N 0.239 120.042 119.914 -0.186 0.000 2.343 184 V HA -0.222 3.899 4.120 0.001 0.000 0.247 184 V C 2.563 178.622 176.094 -0.058 0.000 1.051 184 V CA 2.310 64.575 62.300 -0.059 0.000 1.036 184 V CB -0.836 30.989 31.823 0.002 0.000 0.654 184 V HN 0.641 nan 8.190 nan 0.000 0.451 185 E N 0.388 120.545 120.200 -0.071 0.000 2.051 185 E HA -0.196 4.155 4.350 0.001 0.000 0.192 185 E C 2.170 178.721 176.600 -0.082 0.000 0.991 185 E CA 1.718 58.081 56.400 -0.061 0.000 0.799 185 E CB -0.369 29.297 29.700 -0.057 0.000 0.748 185 E HN 0.542 nan 8.360 nan 0.000 0.449 186 M N -0.289 119.232 119.600 -0.131 0.000 2.080 186 M HA -0.182 4.299 4.480 0.001 0.000 0.260 186 M C 2.356 178.601 176.300 -0.092 0.000 1.068 186 M CA 1.799 57.017 55.300 -0.137 0.000 1.109 186 M CB -0.477 32.002 32.600 -0.202 0.000 1.342 186 M HN 0.218 nan 8.290 nan 0.000 0.405 187 A N 0.543 123.308 122.820 -0.092 0.000 1.898 187 A HA -0.165 4.156 4.320 0.001 0.000 0.216 187 A C 2.129 179.716 177.584 0.005 0.000 1.181 187 A CA 1.763 53.791 52.037 -0.014 0.000 0.620 187 A CB -0.536 18.510 19.000 0.076 0.000 0.819 187 A HN 0.416 nan 8.150 nan 0.000 0.442 188 K N -0.143 120.256 120.400 -0.002 0.000 2.063 188 K HA -0.099 4.222 4.320 0.001 0.000 0.208 188 K C 0.589 177.185 176.600 -0.007 0.000 1.048 188 K CA 1.437 57.725 56.287 0.001 0.000 0.928 188 K CB -0.119 32.380 32.500 -0.002 0.000 0.713 188 K HN 0.354 nan 8.250 nan 0.000 0.442 189 N N 0.695 119.383 118.700 -0.020 0.000 2.322 189 N HA 0.044 4.785 4.740 0.001 0.000 0.216 189 N C -0.611 174.886 175.510 -0.020 0.000 1.144 189 N CA 0.081 53.118 53.050 -0.021 0.000 0.830 189 N CB 0.200 38.669 38.487 -0.030 0.000 1.034 189 N HN 0.025 nan 8.380 nan 0.000 0.484 190 L N 0.611 121.825 121.223 -0.014 0.000 2.344 190 L HA 0.395 4.736 4.340 0.001 0.000 0.272 190 L C -0.206 176.664 176.870 0.000 0.000 1.035 190 L CA -0.285 54.550 54.840 -0.009 0.000 0.807 190 L CB 1.109 43.165 42.059 -0.006 0.000 1.237 190 L HN -0.141 nan 8.230 nan 0.000 0.442 191 K N 3.293 123.695 120.400 0.003 0.000 2.375 191 K HA 0.533 4.854 4.320 0.001 0.000 0.249 191 K C -2.502 174.104 176.600 0.011 0.000 0.942 191 K CA -1.801 54.489 56.287 0.006 0.000 0.806 191 K CB 1.280 33.783 32.500 0.004 0.000 1.227 191 K HN 0.358 nan 8.250 nan 0.000 0.430 192 P HA -0.106 nan 4.420 nan 0.000 0.267 192 P C 0.129 177.439 177.300 0.017 0.000 1.195 192 P CA 0.279 63.387 63.100 0.015 0.000 0.773 192 P CB 0.461 32.169 31.700 0.013 0.000 0.837 193 S N 1.303 117.016 115.700 0.021 0.000 2.484 193 S HA 0.322 4.793 4.470 0.001 0.000 0.256 193 S C 1.368 175.980 174.600 0.021 0.000 1.223 193 S CA 0.063 58.278 58.200 0.023 0.000 1.002 193 S CB -0.494 62.724 63.200 0.030 0.000 1.043 193 S HN 0.448 nan 8.310 nan 0.000 0.517 194 A N 0.035 122.868 122.820 0.022 0.000 2.235 194 A HA 0.133 4.453 4.320 0.001 0.000 0.208 194 A C 1.708 179.302 177.584 0.018 0.000 1.172 194 A CA 0.172 52.220 52.037 0.019 0.000 0.786 194 A CB -0.638 18.374 19.000 0.020 0.000 0.804 194 A HN 0.736 nan 8.150 nan 0.000 0.479 195 R N -1.627 118.885 120.500 0.019 0.000 2.577 195 R HA 0.402 4.743 4.340 0.001 0.000 0.344 195 R C 0.934 177.244 176.300 0.016 0.000 1.037 195 R CA 0.391 56.502 56.100 0.018 0.000 1.102 195 R CB 0.018 30.329 30.300 0.020 0.000 1.313 195 R HN 0.518 nan 8.270 nan 0.000 0.561 196 G N 1.533 110.342 108.800 0.015 0.000 2.157 196 G HA2 -0.284 3.677 3.960 0.001 0.000 0.239 196 G HA3 -0.284 3.677 3.960 0.001 0.000 0.239 196 G C -0.351 174.557 174.900 0.013 0.000 0.982 196 G CA 0.212 45.320 45.100 0.013 0.000 0.650 196 G HN 0.522 nan 8.290 nan 0.000 0.527 197 E N -0.664 119.546 120.200 0.015 0.000 2.390 197 E HA 0.680 5.030 4.350 0.001 0.000 0.277 197 E C -0.852 175.760 176.600 0.019 0.000 0.939 197 E CA -1.415 54.994 56.400 0.015 0.000 0.769 197 E CB 1.248 30.957 29.700 0.014 0.000 1.251 197 E HN 0.065 nan 8.360 nan 0.000 0.450 198 L N 2.243 123.477 121.223 0.019 0.000 2.361 198 L HA 0.236 4.577 4.340 0.001 0.000 0.278 198 L C 0.148 177.036 176.870 0.031 0.000 1.113 198 L CA 0.184 55.039 54.840 0.025 0.000 0.849 198 L CB -0.102 41.973 42.059 0.027 0.000 1.155 198 L HN 0.440 nan 8.230 nan 0.000 0.452 199 E N 3.145 123.368 120.200 0.039 0.000 2.214 199 E HA 0.292 4.643 4.350 0.001 0.000 0.274 199 E C 1.058 177.692 176.600 0.057 0.000 0.977 199 E CA -0.630 55.798 56.400 0.046 0.000 0.827 199 E CB 1.887 31.619 29.700 0.054 0.000 1.130 199 E HN 0.344 nan 8.360 nan 0.000 0.394 200 I N 0.936 121.535 120.570 0.049 0.000 2.286 200 I HA -0.214 3.957 4.170 0.001 0.000 0.248 200 I C 1.833 178.007 176.117 0.095 0.000 1.115 200 I CA 1.150 62.472 61.300 0.038 0.000 1.392 200 I CB -1.222 36.730 38.000 -0.081 0.000 1.065 200 I HN 0.389 nan 8.210 nan 0.000 0.418 201 T N 1.023 115.645 114.554 0.113 0.000 2.720 201 T HA -0.167 4.184 4.350 0.001 0.000 0.268 201 T C 1.537 176.309 174.700 0.120 0.000 1.037 201 T CA 1.599 63.781 62.100 0.138 0.000 1.144 201 T CB -0.247 68.696 68.868 0.125 0.000 0.864 201 T HN 0.313 nan 8.240 nan 0.000 0.444 202 D N 1.132 121.586 120.400 0.090 0.000 2.104 202 D HA -0.062 4.579 4.640 0.001 0.000 0.194 202 D C 2.151 178.501 176.300 0.083 0.000 0.994 202 D CA 0.880 54.923 54.000 0.072 0.000 0.830 202 D CB -0.387 40.442 40.800 0.049 0.000 0.959 202 D HN 0.334 nan 8.370 nan 0.000 0.452 203 I N 1.227 121.848 120.570 0.086 0.000 2.208 203 I HA -0.271 3.900 4.170 0.001 0.000 0.245 203 I C 1.863 178.129 176.117 0.249 0.000 1.097 203 I CA 1.001 62.359 61.300 0.096 0.000 1.363 203 I CB -0.345 37.662 38.000 0.011 0.000 1.051 203 I HN -0.017 nan 8.210 nan 0.000 0.413 204 N N 0.730 119.589 118.700 0.264 0.000 2.188 204 N HA -0.177 4.564 4.740 0.001 0.000 0.184 204 N C 1.865 177.523 175.510 0.245 0.000 1.018 204 N CA 0.955 54.192 53.050 0.312 0.000 0.858 204 N CB -0.469 38.181 38.487 0.271 0.000 0.989 204 N HN 0.335 nan 8.380 nan 0.000 0.426 205 R N 0.891 121.493 120.500 0.170 0.000 2.120 205 R HA 0.039 4.380 4.340 0.001 0.000 0.234 205 R C 2.037 178.402 176.300 0.109 0.000 1.123 205 R CA 0.748 56.922 56.100 0.123 0.000 0.975 205 R CB -0.147 30.207 30.300 0.091 0.000 0.866 205 R HN 0.167 nan 8.270 nan 0.000 0.446 206 I N -0.172 120.456 120.570 0.098 0.000 2.142 206 I HA -0.325 3.846 4.170 0.001 0.000 0.240 206 I C 1.831 177.965 176.117 0.027 0.000 1.078 206 I CA 1.568 62.882 61.300 0.023 0.000 1.343 206 I CB -0.575 37.394 38.000 -0.053 0.000 1.046 206 I HN 0.219 nan 8.210 nan 0.000 0.405 207 Y N 0.277 120.603 120.300 0.043 0.000 2.193 207 Y HA -0.335 4.216 4.550 0.001 0.000 0.285 207 Y C 2.735 178.658 175.900 0.038 0.000 1.166 207 Y CA 1.973 60.102 58.100 0.048 0.000 1.181 207 Y CB -0.275 38.236 38.460 0.085 0.000 0.976 207 Y HN 0.174 nan 8.280 nan 0.000 0.520 208 M N 0.076 119.802 119.600 0.210 0.000 2.132 208 M HA -0.242 4.239 4.480 0.001 0.000 0.263 208 M C 1.701 178.050 176.300 0.082 0.000 1.065 208 M CA 1.888 57.264 55.300 0.126 0.000 1.122 208 M CB -0.116 32.549 32.600 0.109 0.000 1.365 208 M HN 0.232 nan 8.290 nan 0.000 0.411 209 E N -0.009 120.230 120.200 0.065 0.000 2.265 209 E HA -0.224 4.127 4.350 0.001 0.000 0.196 209 E C 1.659 178.273 176.600 0.023 0.000 0.996 209 E CA 1.159 57.580 56.400 0.036 0.000 0.832 209 E CB -0.049 29.665 29.700 0.023 0.000 0.756 209 E HN 0.709 nan 8.360 nan 0.000 0.491 210 Q N -0.945 118.869 119.800 0.023 0.000 2.360 210 Q HA 0.114 4.455 4.340 0.001 0.000 0.202 210 Q C 1.103 177.123 176.000 0.034 0.000 0.915 210 Q CA 0.374 56.184 55.803 0.011 0.000 0.943 210 Q CB 0.986 29.710 28.738 -0.022 0.000 1.064 210 Q HN 0.363 nan 8.270 nan 0.000 0.511 211 G N 1.805 110.636 108.800 0.052 0.000 2.184 211 G HA2 -0.350 3.611 3.960 0.001 0.000 0.264 211 G HA3 -0.350 3.611 3.960 0.001 0.000 0.264 211 G C 0.698 175.637 174.900 0.066 0.000 0.975 211 G CA 0.382 45.512 45.100 0.050 0.000 0.642 211 G HN 0.335 nan 8.290 nan 0.000 0.536 212 R N -0.799 119.767 120.500 0.111 0.000 2.480 212 R HA 0.415 4.756 4.340 0.001 0.000 0.277 212 R C 0.244 176.643 176.300 0.165 0.000 1.008 212 R CA -0.211 55.977 56.100 0.147 0.000 1.090 212 R CB 0.276 30.701 30.300 0.209 0.000 1.234 212 R HN 0.307 nan 8.270 nan 0.000 0.549 213 L N 0.576 121.865 121.223 0.110 0.000 2.276 213 L HA 0.369 4.709 4.340 0.001 0.000 0.286 213 L C -0.550 176.293 176.870 -0.046 0.000 1.024 213 L CA -0.131 54.730 54.840 0.034 0.000 0.826 213 L CB 1.612 43.721 42.059 0.082 0.000 1.211 213 L HN -0.098 nan 8.230 nan 0.000 0.422 214 S N 3.088 118.719 115.700 -0.115 0.000 2.672 214 S HA 0.747 5.218 4.470 0.001 0.000 0.276 214 S C -0.707 173.715 174.600 -0.297 0.000 1.207 214 S CA -0.596 57.495 58.200 -0.183 0.000 1.002 214 S CB 1.803 64.889 63.200 -0.191 0.000 0.998 214 S HN 0.420 nan 8.310 nan 0.000 0.542 215 V N 1.903 121.564 119.914 -0.421 0.000 2.409 215 V HA 0.558 4.679 4.120 0.001 0.000 0.290 215 V C -0.006 175.659 176.094 -0.716 0.000 1.017 215 V CA -0.858 61.060 62.300 -0.637 0.000 0.841 215 V CB 1.054 32.282 31.823 -0.991 0.000 1.003 215 V HN 0.979 nan 8.190 nan 0.000 0.426 216 A N 6.128 128.447 122.820 -0.836 0.000 2.409 216 A HA 0.676 4.997 4.320 0.001 0.000 0.267 216 A C -0.185 176.970 177.584 -0.715 0.000 1.127 216 A CA -0.165 51.311 52.037 -0.935 0.000 0.795 216 A CB 0.293 18.212 19.000 -1.802 0.000 1.061 216 A HN 0.909 nan 8.150 nan 0.000 0.502 217 M N 3.802 123.108 119.600 -0.490 0.000 2.080 217 M HA 0.463 4.944 4.480 0.001 0.000 0.350 217 M C -0.764 175.401 176.300 -0.225 0.000 1.173 217 M CA 0.029 55.153 55.300 -0.294 0.000 1.052 217 M CB 0.404 32.883 32.600 -0.201 0.000 1.577 217 M HN 0.696 nan 8.290 nan 0.000 0.455 218 M N 5.036 124.535 119.600 -0.168 0.000 2.152 218 M HA 0.362 4.843 4.480 0.001 0.000 0.354 218 M C 0.389 176.675 176.300 -0.024 0.000 1.173 218 M CA -0.462 54.602 55.300 -0.393 0.000 1.110 218 M CB 0.717 33.122 32.600 -0.326 0.000 1.366 218 M HN 0.848 nan 8.290 nan 0.000 0.415 219 G N 2.459 111.338 108.800 0.131 0.000 2.695 219 G HA2 0.482 4.443 3.960 0.001 0.000 0.213 219 G HA3 0.482 4.443 3.960 0.001 0.000 0.213 219 G C -0.307 174.710 174.900 0.195 0.000 1.406 219 G CA -0.876 44.309 45.100 0.143 0.000 1.049 219 G HN 0.772 nan 8.290 nan 0.000 0.573 220 R N -0.988 119.564 120.500 0.087 0.000 2.640 220 R HA 0.420 4.761 4.340 0.001 0.000 0.270 220 R C 0.866 177.255 176.300 0.149 0.000 1.024 220 R CA 0.676 56.823 56.100 0.079 0.000 1.085 220 R CB 0.296 30.599 30.300 0.005 0.000 0.963 220 R HN 1.481 nan 8.270 nan 0.000 0.426 221 G N 1.138 110.015 108.800 0.130 0.000 2.284 221 G HA2 -0.258 3.703 3.960 0.001 0.000 0.216 221 G HA3 -0.258 3.703 3.960 0.001 0.000 0.216 221 G C -0.556 174.368 174.900 0.039 0.000 1.009 221 G CA -0.111 45.017 45.100 0.047 0.000 0.625 221 G HN 0.608 nan 8.290 nan 0.000 0.501 222 Y N 1.603 122.049 120.300 0.243 0.000 2.352 222 Y HA 0.690 5.241 4.550 0.002 0.000 0.326 222 Y C 0.647 176.820 175.900 0.456 0.000 1.166 222 Y CA 0.061 58.377 58.100 0.361 0.000 1.182 222 Y CB 1.913 40.628 38.460 0.425 0.000 1.216 222 Y HN 0.510 nan 8.280 nan 0.000 0.474 223 A N 2.626 125.776 122.820 0.550 0.000 2.350 223 A HA 0.690 5.010 4.320 0.001 0.000 0.324 223 A C -2.122 175.507 177.584 0.074 0.000 1.118 223 A CA -0.575 51.607 52.037 0.242 0.000 0.783 223 A CB 0.756 19.726 19.000 -0.050 0.000 1.236 223 A HN 0.807 nan 8.150 nan 0.000 0.457 224 W N 2.811 123.761 121.300 -0.584 0.000 3.042 224 W HA 0.653 5.313 4.660 0.001 0.000 0.337 224 W C -2.537 173.639 176.519 -0.572 0.000 1.086 224 W CA -0.613 56.279 57.345 -0.754 0.000 1.236 224 W CB 1.203 29.928 29.460 -1.226 0.000 1.381 224 W HN 0.551 nan 8.180 nan 0.000 0.472 225 L N 5.816 126.440 121.223 -0.998 0.000 2.362 225 L HA 0.356 4.697 4.340 0.001 0.000 0.275 225 L C -0.332 175.914 176.870 -1.040 0.000 0.998 225 L CA -0.664 53.619 54.840 -0.929 0.000 0.820 225 L CB 1.847 43.599 42.059 -0.512 0.000 1.270 225 L HN 0.313 nan 8.230 nan 0.000 0.415 226 D N 1.752 121.593 120.400 -0.932 0.000 2.443 226 D HA 0.149 4.789 4.640 0.001 0.000 0.221 226 D C -0.665 175.440 176.300 -0.326 0.000 1.097 226 D CA -0.268 53.404 54.000 -0.547 0.000 0.865 226 D CB 1.085 41.631 40.800 -0.424 0.000 1.034 226 D HN 0.414 nan 8.370 nan 0.000 0.511 227 T N 2.837 117.242 114.554 -0.248 0.000 3.176 227 T HA 0.474 4.825 4.350 0.001 0.000 0.301 227 T C 1.012 175.632 174.700 -0.133 0.000 1.115 227 T CA -0.476 61.514 62.100 -0.185 0.000 1.027 227 T CB 0.809 69.581 68.868 -0.160 0.000 1.063 227 T HN 0.459 nan 8.240 nan 0.000 0.669 228 G N 1.772 110.486 108.800 -0.143 0.000 3.738 228 G HA2 0.270 4.231 3.960 0.001 0.000 0.241 228 G HA3 0.270 4.231 3.960 0.001 0.000 0.241 228 G C 0.401 175.196 174.900 -0.176 0.000 1.068 228 G CA -0.243 44.776 45.100 -0.136 0.000 0.899 228 G HN 0.702 nan 8.290 nan 0.000 0.519 229 T N -3.755 110.694 114.554 -0.176 0.000 2.916 229 T HA 0.437 4.788 4.350 0.001 0.000 0.292 229 T C 0.812 175.410 174.700 -0.171 0.000 1.055 229 T CA -0.570 61.402 62.100 -0.212 0.000 1.009 229 T CB 1.841 70.626 68.868 -0.138 0.000 1.118 229 T HN -0.021 nan 8.240 nan 0.000 0.497 230 H N 0.351 119.399 119.070 -0.037 0.000 2.352 230 H HA -0.087 4.469 4.556 0.001 0.000 0.299 230 H C 2.113 177.422 175.328 -0.032 0.000 1.097 230 H CA 2.194 58.227 56.048 -0.026 0.000 1.311 230 H CB -0.173 29.581 29.762 -0.013 0.000 1.377 230 H HN 0.622 nan 8.280 nan 0.000 0.504 231 Q N 1.015 120.864 119.800 0.082 0.000 2.084 231 Q HA -0.120 4.221 4.340 0.001 0.000 0.202 231 Q C 2.524 178.514 176.000 -0.017 0.000 0.978 231 Q CA 2.132 57.950 55.803 0.025 0.000 0.844 231 Q CB -0.178 28.563 28.738 0.006 0.000 0.898 231 Q HN 0.487 nan 8.270 nan 0.000 0.426 232 S N -0.919 114.751 115.700 -0.051 0.000 2.414 232 S HA -0.065 4.406 4.470 0.001 0.000 0.227 232 S C 1.808 176.354 174.600 -0.090 0.000 1.022 232 S CA 0.686 58.830 58.200 -0.093 0.000 0.958 232 S CB -0.457 62.660 63.200 -0.140 0.000 0.797 232 S HN 0.342 nan 8.310 nan 0.000 0.493 233 L N 1.778 122.963 121.223 -0.063 0.000 2.012 233 L HA 0.150 4.491 4.340 0.001 0.000 0.210 233 L C 2.158 179.017 176.870 -0.019 0.000 1.073 233 L CA 1.614 56.428 54.840 -0.042 0.000 0.748 233 L CB -0.720 41.336 42.059 -0.004 0.000 0.891 233 L HN 0.486 nan 8.230 nan 0.000 0.431 234 I N -1.311 119.260 120.570 0.001 0.000 2.617 234 I HA -0.196 3.974 4.170 0.001 0.000 0.256 234 I C 2.141 178.255 176.117 -0.005 0.000 1.167 234 I CA 0.747 62.052 61.300 0.009 0.000 1.469 234 I CB 0.038 38.049 38.000 0.019 0.000 1.098 234 I HN 0.406 nan 8.210 nan 0.000 0.436 235 E N 0.751 120.938 120.200 -0.022 0.000 2.106 235 E HA -0.177 4.174 4.350 0.001 0.000 0.192 235 E C 2.225 178.818 176.600 -0.012 0.000 0.984 235 E CA 1.139 57.523 56.400 -0.025 0.000 0.806 235 E CB -0.075 29.593 29.700 -0.053 0.000 0.750 235 E HN 0.578 nan 8.360 nan 0.000 0.458 236 A N 0.829 123.623 122.820 -0.044 0.000 1.873 236 A HA -0.151 4.170 4.320 0.001 0.000 0.215 236 A C 2.346 179.934 177.584 0.006 0.000 1.186 236 A CA 1.437 53.452 52.037 -0.036 0.000 0.616 236 A CB -0.476 18.442 19.000 -0.137 0.000 0.823 236 A HN 0.095 nan 8.150 nan 0.000 0.442 237 S N 0.585 116.282 115.700 -0.005 0.000 2.353 237 S HA -0.188 4.282 4.470 0.001 0.000 0.222 237 S C 1.970 176.545 174.600 -0.042 0.000 1.035 237 S CA 1.542 59.760 58.200 0.030 0.000 1.025 237 S CB -0.506 62.734 63.200 0.068 0.000 0.902 237 S HN 0.658 nan 8.310 nan 0.000 0.440 238 N N 0.714 119.392 118.700 -0.035 0.000 2.149 238 N HA -0.084 4.657 4.740 0.001 0.000 0.188 238 N C 1.423 176.886 175.510 -0.078 0.000 1.019 238 N CA 0.968 53.973 53.050 -0.074 0.000 0.857 238 N CB -0.524 37.946 38.487 -0.027 0.000 0.997 238 N HN 0.447 nan 8.380 nan 0.000 0.426 239 F N 1.787 121.643 119.950 -0.156 0.000 2.113 239 F HA -0.064 4.464 4.527 0.002 0.000 0.297 239 F C 2.005 177.678 175.800 -0.213 0.000 1.103 239 F CA 0.938 58.835 58.000 -0.171 0.000 1.248 239 F CB -0.255 38.648 39.000 -0.162 0.000 0.999 239 F HN -0.143 nan 8.300 nan 0.000 0.475 240 I N 1.176 121.529 120.570 -0.361 0.000 2.208 240 I HA -0.265 3.906 4.170 0.001 0.000 0.245 240 I C 2.756 178.580 176.117 -0.487 0.000 1.097 240 I CA 1.511 62.558 61.300 -0.422 0.000 1.363 240 I CB -2.223 35.745 38.000 -0.053 0.000 1.051 240 I HN 0.294 nan 8.210 nan 0.000 0.413 241 A N 0.154 122.607 122.820 -0.612 0.000 1.898 241 A HA -0.168 4.152 4.320 0.001 0.000 0.216 241 A C 2.444 179.714 177.584 -0.523 0.000 1.181 241 A CA 2.217 53.685 52.037 -0.948 0.000 0.620 241 A CB -1.011 17.307 19.000 -1.137 0.000 0.819 241 A HN 0.396 nan 8.150 nan 0.000 0.442 242 T N 0.495 114.810 114.554 -0.397 0.000 2.708 242 T HA -0.103 4.248 4.350 0.001 0.000 0.266 242 T C 1.809 176.332 174.700 -0.296 0.000 1.037 242 T CA 1.458 63.390 62.100 -0.280 0.000 1.146 242 T CB -0.279 68.473 68.868 -0.193 0.000 0.865 242 T HN 0.286 nan 8.240 nan 0.000 0.435 243 I N 1.597 121.898 120.570 -0.449 0.000 2.226 243 I HA -0.109 4.062 4.170 0.001 0.000 0.245 243 I C 2.424 178.385 176.117 -0.261 0.000 1.100 243 I CA 1.484 62.535 61.300 -0.416 0.000 1.374 243 I CB -1.153 36.408 38.000 -0.732 0.000 1.057 243 I HN 0.424 nan 8.210 nan 0.000 0.413 244 E N 0.243 120.278 120.200 -0.275 0.000 2.072 244 E HA -0.244 4.107 4.350 0.001 0.000 0.191 244 E C 2.052 178.580 176.600 -0.119 0.000 0.985 244 E CA 1.097 57.389 56.400 -0.180 0.000 0.801 244 E CB -0.090 29.511 29.700 -0.165 0.000 0.750 244 E HN 0.553 nan 8.360 nan 0.000 0.452 245 E N 0.850 120.967 120.200 -0.138 0.000 2.107 245 E HA -0.133 4.217 4.350 0.001 0.000 0.191 245 E C 2.129 178.694 176.600 -0.058 0.000 0.982 245 E CA 0.542 56.893 56.400 -0.082 0.000 0.809 245 E CB 0.256 29.898 29.700 -0.097 0.000 0.756 245 E HN 0.012 nan 8.360 nan 0.000 0.459 246 R N -0.061 120.392 120.500 -0.077 0.000 2.127 246 R HA 0.037 4.378 4.340 0.001 0.000 0.217 246 R C 1.751 178.036 176.300 -0.025 0.000 1.074 246 R CA 0.905 56.976 56.100 -0.048 0.000 0.991 246 R CB 0.035 30.301 30.300 -0.056 0.000 0.895 246 R HN 0.337 nan 8.270 nan 0.000 0.450 247 Q N -0.820 118.962 119.800 -0.030 0.000 2.217 247 Q HA 0.169 4.510 4.340 0.001 0.000 0.217 247 Q C 0.273 176.287 176.000 0.024 0.000 0.844 247 Q CA 0.272 56.076 55.803 0.002 0.000 0.957 247 Q CB 1.306 30.049 28.738 0.009 0.000 1.127 247 Q HN 0.443 nan 8.270 nan 0.000 0.503 248 G N 1.872 110.684 108.800 0.020 0.000 2.249 248 G HA2 -0.249 3.712 3.960 0.001 0.000 0.273 248 G HA3 -0.249 3.712 3.960 0.001 0.000 0.273 248 G C -0.224 174.755 174.900 0.130 0.000 1.036 248 G CA 0.816 45.958 45.100 0.071 0.000 0.824 248 G HN 0.279 nan 8.290 nan 0.000 0.504 249 L N -4.229 117.028 121.223 0.056 0.000 2.376 249 L HA 0.915 5.256 4.340 0.001 0.000 0.258 249 L C -0.245 176.543 176.870 -0.137 0.000 1.013 249 L CA -1.837 53.046 54.840 0.072 0.000 0.822 249 L CB 1.218 43.330 42.059 0.088 0.000 1.388 249 L HN -0.033 nan 8.230 nan 0.000 0.413 250 K N 0.891 121.132 120.400 -0.266 0.000 2.130 250 K HA 0.677 4.998 4.320 0.001 0.000 0.268 250 K C -1.169 175.358 176.600 -0.121 0.000 0.983 250 K CA -0.872 55.195 56.287 -0.366 0.000 0.893 250 K CB 2.209 34.301 32.500 -0.679 0.000 1.066 250 K HN 0.502 nan 8.250 nan 0.000 0.450 251 V N 2.453 122.330 119.914 -0.063 0.000 2.383 251 V HA 0.031 4.152 4.120 0.001 0.000 0.275 251 V C 0.154 176.265 176.094 0.029 0.000 1.036 251 V CA -0.302 62.050 62.300 0.086 0.000 0.889 251 V CB 1.019 32.931 31.823 0.148 0.000 0.985 251 V HN 0.988 nan 8.190 nan 0.000 0.459 252 S N 2.198 117.909 115.700 0.018 0.000 3.706 252 S HA -0.189 4.281 4.470 0.001 0.000 0.363 252 S C 0.237 174.707 174.600 -0.217 0.000 0.999 252 S CA 0.617 58.752 58.200 -0.108 0.000 1.143 252 S CB -1.121 61.970 63.200 -0.181 0.000 0.902 252 S HN 1.037 nan 8.310 nan 0.000 0.476 253 C N 2.269 121.462 119.300 -0.178 0.000 2.227 253 C HA 0.475 4.936 4.460 0.001 0.000 0.333 253 C C -0.529 174.298 174.990 -0.271 0.000 1.145 253 C CA -2.046 56.859 59.018 -0.188 0.000 1.643 253 C CB -0.136 27.462 27.740 -0.237 0.000 2.185 253 C HN 0.390 nan 8.230 nan 0.000 0.497 254 P HA -0.099 nan 4.420 nan 0.000 0.218 254 P C 1.101 177.931 177.300 -0.783 0.000 1.148 254 P CA 1.488 64.092 63.100 -0.827 0.000 0.822 254 P CB 0.248 30.949 31.700 -1.665 0.000 0.784 255 E N -0.283 119.575 120.200 -0.571 0.000 2.072 255 E HA -0.191 4.160 4.350 0.001 0.000 0.191 255 E C 2.068 178.631 176.600 -0.061 0.000 0.985 255 E CA 1.016 57.278 56.400 -0.231 0.000 0.801 255 E CB -0.639 29.111 29.700 0.083 0.000 0.750 255 E HN 0.415 nan 8.360 nan 0.000 0.452 256 E N 0.595 120.773 120.200 -0.038 0.000 2.077 256 E HA -0.191 4.160 4.350 0.001 0.000 0.193 256 E C 1.948 178.542 176.600 -0.011 0.000 0.989 256 E CA 1.012 57.443 56.400 0.051 0.000 0.800 256 E CB -0.066 29.689 29.700 0.092 0.000 0.746 256 E HN 0.254 nan 8.360 nan 0.000 0.452 257 I N 0.914 121.401 120.570 -0.139 0.000 2.252 257 I HA -0.206 3.965 4.170 0.001 0.000 0.245 257 I C 2.569 178.470 176.117 -0.361 0.000 1.102 257 I CA 0.925 62.093 61.300 -0.220 0.000 1.385 257 I CB -0.273 37.594 38.000 -0.221 0.000 1.064 257 I HN 0.187 nan 8.210 nan 0.000 0.414 258 A N 0.493 123.135 122.820 -0.296 0.000 1.972 258 A HA -0.257 4.064 4.320 0.001 0.000 0.219 258 A C 2.198 179.687 177.584 -0.158 0.000 1.169 258 A CA 1.539 53.412 52.037 -0.273 0.000 0.635 258 A CB -0.830 18.215 19.000 0.074 0.000 0.810 258 A HN 0.482 nan 8.150 nan 0.000 0.446 259 F N 0.280 120.130 119.950 -0.167 0.000 2.149 259 F HA -0.006 4.522 4.527 0.001 0.000 0.294 259 F C 2.221 177.943 175.800 -0.130 0.000 1.095 259 F CA 1.265 59.210 58.000 -0.092 0.000 1.276 259 F CB -0.081 38.891 39.000 -0.046 0.000 1.023 259 F HN 0.022 nan 8.300 nan 0.000 0.480 260 R N 0.813 121.136 120.500 -0.295 0.000 2.235 260 R HA -0.006 4.334 4.340 0.001 0.000 0.213 260 R C 1.432 177.514 176.300 -0.364 0.000 1.059 260 R CA 0.801 56.678 56.100 -0.372 0.000 0.997 260 R CB -0.544 29.652 30.300 -0.172 0.000 0.884 260 R HN 0.376 nan 8.270 nan 0.000 0.462 261 K N 0.581 120.713 120.400 -0.447 0.000 2.387 261 K HA 0.105 4.426 4.320 0.001 0.000 0.198 261 K C -0.222 176.214 176.600 -0.275 0.000 1.022 261 K CA -0.221 55.805 56.287 -0.435 0.000 1.128 261 K CB 0.325 32.394 32.500 -0.719 0.000 0.853 261 K HN -0.009 nan 8.250 nan 0.000 0.523 262 N N 0.283 118.829 118.700 -0.257 0.000 2.747 262 N HA -0.194 4.547 4.740 0.001 0.000 0.249 262 N C 0.133 175.776 175.510 0.222 0.000 1.107 262 N CA 0.841 53.856 53.050 -0.058 0.000 0.707 262 N CB -1.973 36.492 38.487 -0.037 0.000 1.054 262 N HN 0.337 nan 8.380 nan 0.000 0.555 263 F N 0.037 119.998 119.950 0.018 0.000 2.367 263 F HA 0.081 4.609 4.527 0.001 0.000 0.298 263 F C 1.580 177.438 175.800 0.096 0.000 1.094 263 F CA 0.234 58.270 58.000 0.061 0.000 1.409 263 F CB 0.151 39.201 39.000 0.083 0.000 1.064 263 F HN 0.148 nan 8.300 nan 0.000 0.528 264 I N -2.026 118.720 120.570 0.294 0.000 2.994 264 I HA 0.417 4.588 4.170 0.001 0.000 0.306 264 I C -1.234 175.055 176.117 0.286 0.000 1.195 264 I CA -1.332 60.127 61.300 0.265 0.000 1.001 264 I CB 1.959 40.136 38.000 0.294 0.000 1.244 264 I HN -0.176 nan 8.210 nan 0.000 0.437 265 N N 2.706 121.562 118.700 0.261 0.000 2.491 265 N HA 0.543 5.284 4.740 0.001 0.000 0.279 265 N C 0.677 176.373 175.510 0.310 0.000 1.236 265 N CA -0.205 53.026 53.050 0.302 0.000 0.982 265 N CB 0.986 39.581 38.487 0.180 0.000 1.194 265 N HN 0.803 nan 8.380 nan 0.000 0.582 266 A N -1.016 121.970 122.820 0.277 0.000 2.019 266 A HA -0.151 4.170 4.320 0.001 0.000 0.219 266 A C 1.868 179.436 177.584 -0.026 0.000 1.164 266 A CA 1.046 53.083 52.037 0.001 0.000 0.644 266 A CB -0.638 18.380 19.000 0.029 0.000 0.805 266 A HN 0.658 nan 8.150 nan 0.000 0.449 267 Q N -0.237 119.588 119.800 0.043 0.000 2.049 267 Q HA -0.192 4.149 4.340 0.001 0.000 0.198 267 Q C 2.148 178.172 176.000 0.039 0.000 0.971 267 Q CA 1.741 57.563 55.803 0.032 0.000 0.833 267 Q CB -0.498 28.267 28.738 0.046 0.000 0.896 267 Q HN 0.835 nan 8.270 nan 0.000 0.434 268 Q N 0.093 119.936 119.800 0.072 0.000 2.135 268 Q HA -0.117 4.224 4.340 0.001 0.000 0.204 268 Q C 2.270 178.321 176.000 0.084 0.000 0.981 268 Q CA 1.368 57.225 55.803 0.089 0.000 0.856 268 Q CB -0.127 28.691 28.738 0.133 0.000 0.902 268 Q HN 0.128 nan 8.270 nan 0.000 0.425 269 V N 0.880 120.821 119.914 0.045 0.000 2.295 269 V HA -0.276 3.845 4.120 0.001 0.000 0.246 269 V C 2.102 178.193 176.094 -0.005 0.000 1.049 269 V CA 1.730 64.025 62.300 -0.007 0.000 1.024 269 V CB -0.439 31.255 31.823 -0.215 0.000 0.648 269 V HN 0.348 nan 8.190 nan 0.000 0.447 270 I N -0.082 120.470 120.570 -0.029 0.000 2.208 270 I HA -0.258 3.913 4.170 0.001 0.000 0.245 270 I C 2.553 178.679 176.117 0.015 0.000 1.097 270 I CA 1.678 62.969 61.300 -0.015 0.000 1.363 270 I CB -0.440 37.548 38.000 -0.021 0.000 1.051 270 I HN 0.416 nan 8.210 nan 0.000 0.413 271 E N 0.561 120.777 120.200 0.026 0.000 2.106 271 E HA -0.185 4.166 4.350 0.001 0.000 0.192 271 E C 2.323 178.948 176.600 0.043 0.000 0.984 271 E CA 1.106 57.525 56.400 0.031 0.000 0.806 271 E CB -0.165 29.554 29.700 0.031 0.000 0.750 271 E HN 0.519 nan 8.360 nan 0.000 0.458 272 L N 0.642 121.907 121.223 0.070 0.000 2.109 272 L HA -0.070 4.271 4.340 0.001 0.000 0.207 272 L C 2.508 179.436 176.870 0.097 0.000 1.086 272 L CA 0.779 55.682 54.840 0.104 0.000 0.760 272 L CB -0.345 41.829 42.059 0.192 0.000 0.910 272 L HN 0.090 nan 8.230 nan 0.000 0.437 273 A N 0.217 123.088 122.820 0.085 0.000 2.172 273 A HA -0.014 4.307 4.320 0.001 0.000 0.216 273 A C 2.321 179.938 177.584 0.054 0.000 1.154 273 A CA 1.161 53.249 52.037 0.085 0.000 0.701 273 A CB -0.931 18.109 19.000 0.067 0.000 0.789 273 A HN 0.432 nan 8.150 nan 0.000 0.465 274 G N 0.935 109.757 108.800 0.037 0.000 2.480 274 G HA2 -0.184 3.777 3.960 0.001 0.000 0.216 274 G HA3 -0.184 3.777 3.960 0.001 0.000 0.216 274 G C -0.193 174.716 174.900 0.016 0.000 1.200 274 G CA 1.296 46.410 45.100 0.022 0.000 0.782 274 G HN 0.500 nan 8.290 nan 0.000 0.554 275 P HA -0.001 nan 4.420 nan 0.000 0.218 275 P C 1.510 178.804 177.300 -0.011 0.000 1.148 275 P CA 0.786 63.883 63.100 -0.006 0.000 0.822 275 P CB -0.121 31.570 31.700 -0.014 0.000 0.784 276 L N -0.848 120.372 121.223 -0.004 0.000 2.627 276 L HA 0.113 4.453 4.340 0.001 0.000 0.232 276 L C 1.801 178.694 176.870 0.039 0.000 1.150 276 L CA 0.357 55.192 54.840 -0.009 0.000 0.917 276 L CB -0.856 41.179 42.059 -0.040 0.000 1.104 276 L HN 0.018 nan 8.230 nan 0.000 0.445 277 S N -1.194 114.525 115.700 0.032 0.000 2.561 277 S HA -0.063 4.407 4.470 0.001 0.000 0.225 277 S C 1.644 176.263 174.600 0.032 0.000 0.977 277 S CA 0.336 58.559 58.200 0.039 0.000 0.926 277 S CB -0.100 63.117 63.200 0.027 0.000 0.769 277 S HN 0.418 nan 8.310 nan 0.000 0.533 278 K N 1.331 121.744 120.400 0.021 0.000 2.444 278 K HA 0.134 4.454 4.320 0.001 0.000 0.193 278 K C 0.116 176.730 176.600 0.023 0.000 1.024 278 K CA 0.305 56.601 56.287 0.016 0.000 1.077 278 K CB 0.046 32.547 32.500 0.003 0.000 0.833 278 K HN 0.757 nan 8.250 nan 0.000 0.517 279 N N -1.989 116.735 118.700 0.039 0.000 3.102 279 N HA 0.102 4.843 4.740 0.001 0.000 0.299 279 N C -0.279 175.284 175.510 0.088 0.000 1.482 279 N CA -0.686 52.394 53.050 0.051 0.000 0.785 279 N CB 0.327 38.835 38.487 0.035 0.000 1.680 279 N HN -0.357 nan 8.380 nan 0.000 0.594 280 D N -1.316 119.140 120.400 0.094 0.000 2.312 280 D HA -0.060 4.581 4.640 0.001 0.000 0.211 280 D C 1.015 177.417 176.300 0.169 0.000 0.964 280 D CA 0.801 54.870 54.000 0.114 0.000 0.877 280 D CB -0.295 40.560 40.800 0.091 0.000 0.924 280 D HN 0.535 nan 8.370 nan 0.000 0.515 281 Y N 1.338 121.656 120.300 0.031 0.000 2.114 281 Y HA -0.192 4.359 4.550 0.001 0.000 0.284 281 Y C 2.483 178.442 175.900 0.099 0.000 1.143 281 Y CA 1.745 59.870 58.100 0.042 0.000 1.135 281 Y CB -0.202 38.257 38.460 -0.002 0.000 0.980 281 Y HN 0.012 nan 8.280 nan 0.000 0.499 282 G N -0.083 108.924 108.800 0.345 0.000 2.442 282 G HA2 -0.270 3.690 3.960 0.001 0.000 0.219 282 G HA3 -0.270 3.690 3.960 0.001 0.000 0.219 282 G C 1.543 176.544 174.900 0.169 0.000 1.141 282 G CA 1.114 46.349 45.100 0.226 0.000 0.763 282 G HN 0.359 nan 8.290 nan 0.000 0.554 283 K N -0.931 119.559 120.400 0.150 0.000 2.155 283 K HA 0.008 4.329 4.320 0.001 0.000 0.203 283 K C 2.116 178.776 176.600 0.101 0.000 1.052 283 K CA 0.740 57.086 56.287 0.099 0.000 0.948 283 K CB -0.257 32.292 32.500 0.083 0.000 0.728 283 K HN 0.409 nan 8.250 nan 0.000 0.448 284 Y N 1.984 122.293 120.300 0.015 0.000 2.114 284 Y HA -0.217 4.334 4.550 0.001 0.000 0.284 284 Y C 1.788 177.669 175.900 -0.031 0.000 1.143 284 Y CA 1.436 59.523 58.100 -0.022 0.000 1.135 284 Y CB -0.245 38.173 38.460 -0.069 0.000 0.980 284 Y HN -0.099 nan 8.280 nan 0.000 0.499 285 L N -0.330 120.976 121.223 0.139 0.000 2.129 285 L HA -0.292 4.049 4.340 0.001 0.000 0.212 285 L C 2.404 179.200 176.870 -0.122 0.000 1.087 285 L CA 1.348 56.195 54.840 0.012 0.000 0.757 285 L CB -0.699 41.435 42.059 0.124 0.000 0.896 285 L HN 0.353 nan 8.230 nan 0.000 0.434 286 L N -0.567 120.612 121.223 -0.074 0.000 2.044 286 L HA -0.177 4.164 4.340 0.001 0.000 0.205 286 L C 2.624 179.414 176.870 -0.133 0.000 1.075 286 L CA 1.278 56.063 54.840 -0.092 0.000 0.747 286 L CB -0.407 41.629 42.059 -0.038 0.000 0.903 286 L HN 0.172 nan 8.230 nan 0.000 0.435 287 K N -0.189 120.120 120.400 -0.152 0.000 2.097 287 K HA -0.222 4.099 4.320 0.001 0.000 0.206 287 K C 2.124 178.590 176.600 -0.224 0.000 1.049 287 K CA 1.602 57.789 56.287 -0.168 0.000 0.933 287 K CB -0.199 32.199 32.500 -0.170 0.000 0.717 287 K HN 0.269 nan 8.250 nan 0.000 0.442 288 M N 1.340 120.734 119.600 -0.344 0.000 2.080 288 M HA -0.141 4.340 4.480 0.001 0.000 0.260 288 M C 1.706 177.882 176.300 -0.205 0.000 1.068 288 M CA 1.788 56.901 55.300 -0.311 0.000 1.109 288 M CB -0.066 32.304 32.600 -0.383 0.000 1.342 288 M HN 0.043 nan 8.290 nan 0.000 0.405 289 V N -0.589 119.153 119.914 -0.287 0.000 3.623 289 V HA 0.133 4.254 4.120 0.001 0.000 0.274 289 V C 0.349 176.376 176.094 -0.112 0.000 1.244 289 V CA 0.749 62.868 62.300 -0.302 0.000 1.182 289 V CB -2.107 29.468 31.823 -0.414 0.000 0.925 289 V HN 0.608 nan 8.190 nan 0.000 0.462 290 K N 0.000 120.353 120.400 -0.079 0.000 2.780 290 K HA 0.000 4.321 4.320 0.001 0.000 0.191 290 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 290 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543