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 2c96_1_A DATA FIRST_RESID 8 DATA SEQUENCE LLGEANSFLE VLEQVSHLAP LDKPVLIIGE RGTGKELIAS RLHYLSSRWQ DATA SEQUENCE GPFISLNCAA LNENLLDSEL FXXXXXXXXX XXXXHPGRFE RADGGTLFLD DATA SEQUENCE ELATAPMMVQ EKLLRVIEYG ELERVGGSQP LQVNVRLVCA TNADLPAMVN DATA SEQUENCE EGTFRADLLD RLAFDVVQLP PLRERESDIM LMAEYFAIQM CREIKLPLFP DATA SEQUENCE GFTERARETL LNYRWPGNIR ELKNVVERSV YRHGTSDYPL DDIIIDPFKR DATA SEQUENCE R 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.835 176.870 -0.058 0.000 1.165 8 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 8 L CB 0.000 42.135 42.059 0.127 0.000 0.961 9 L N 2.613 123.708 121.223 -0.213 0.000 2.399 9 L HA 0.987 5.328 4.340 0.003 0.000 0.266 9 L C 0.770 177.432 176.870 -0.347 0.000 1.114 9 L CA -0.435 54.224 54.840 -0.301 0.000 0.804 9 L CB 1.366 43.139 42.059 -0.477 0.000 1.146 9 L HN 0.779 nan 8.230 nan 0.000 0.451 10 G N 1.354 110.004 108.800 -0.250 0.000 2.435 10 G HA2 0.032 3.993 3.960 0.003 0.000 0.603 10 G HA3 0.032 3.993 3.960 0.003 0.000 0.603 10 G C -0.576 174.342 174.900 0.029 0.000 1.496 10 G CA -0.681 44.266 45.100 -0.256 0.000 0.896 10 G HN 0.724 nan 8.290 nan 0.000 0.657 11 E N 0.024 120.232 120.200 0.013 0.000 2.676 11 E HA 0.406 4.758 4.350 0.003 0.000 0.225 11 E C 1.137 177.774 176.600 0.062 0.000 0.944 11 E CA 0.147 56.579 56.400 0.053 0.000 1.156 11 E CB 1.397 31.101 29.700 0.007 0.000 1.117 11 E HN 1.006 nan 8.360 nan 0.000 0.523 12 A N 1.568 124.427 122.820 0.064 0.000 2.511 12 A HA 0.034 4.356 4.320 0.003 0.000 0.242 12 A C 0.988 178.631 177.584 0.097 0.000 1.069 12 A CA -0.256 51.817 52.037 0.060 0.000 0.763 12 A CB 0.219 19.243 19.000 0.040 0.000 1.001 12 A HN 0.082 nan 8.150 nan 0.000 0.498 13 N N 1.580 120.315 118.700 0.058 0.000 2.094 13 N HA -0.211 4.530 4.740 0.003 0.000 0.191 13 N C 2.191 177.733 175.510 0.054 0.000 1.023 13 N CA 2.020 55.098 53.050 0.046 0.000 0.857 13 N CB -0.460 38.044 38.487 0.027 0.000 1.013 13 N HN 0.855 nan 8.380 nan 0.000 0.426 14 S N 0.207 115.948 115.700 0.068 0.000 2.370 14 S HA -0.140 4.332 4.470 0.003 0.000 0.226 14 S C 1.987 176.652 174.600 0.109 0.000 1.033 14 S CA 0.729 58.972 58.200 0.072 0.000 1.011 14 S CB -0.819 62.424 63.200 0.072 0.000 0.852 14 S HN 0.334 nan 8.310 nan 0.000 0.457 15 F N 2.463 122.403 119.950 -0.017 0.000 2.186 15 F HA 0.215 4.743 4.527 0.002 0.000 0.299 15 F C 1.923 177.710 175.800 -0.023 0.000 1.090 15 F CA 0.782 58.768 58.000 -0.023 0.000 1.307 15 F CB -0.366 38.613 39.000 -0.034 0.000 1.019 15 F HN 0.125 nan 8.300 nan 0.000 0.489 16 L N -0.197 121.017 121.223 -0.016 0.000 2.141 16 L HA -0.177 4.164 4.340 0.003 0.000 0.209 16 L C 2.187 178.980 176.870 -0.129 0.000 1.094 16 L CA 1.440 56.212 54.840 -0.113 0.000 0.763 16 L CB -0.739 41.314 42.059 -0.010 0.000 0.908 16 L HN 0.161 nan 8.230 nan 0.000 0.437 17 E N -0.388 119.768 120.200 -0.073 0.000 2.152 17 E HA -0.146 4.206 4.350 0.003 0.000 0.192 17 E C 2.284 178.832 176.600 -0.085 0.000 0.983 17 E CA 0.814 57.182 56.400 -0.055 0.000 0.818 17 E CB 0.051 29.740 29.700 -0.020 0.000 0.758 17 E HN 0.250 nan 8.360 nan 0.000 0.467 18 V N 1.537 121.366 119.914 -0.142 0.000 2.261 18 V HA -0.263 3.859 4.120 0.003 0.000 0.246 18 V C 2.281 178.241 176.094 -0.223 0.000 1.047 18 V CA 1.502 63.702 62.300 -0.166 0.000 1.015 18 V CB -0.446 31.259 31.823 -0.197 0.000 0.642 18 V HN 0.294 nan 8.190 nan 0.000 0.446 19 L N -0.172 120.826 121.223 -0.374 0.000 2.042 19 L HA -0.238 4.104 4.340 0.003 0.000 0.210 19 L C 2.608 179.370 176.870 -0.180 0.000 1.076 19 L CA 2.107 56.759 54.840 -0.312 0.000 0.749 19 L CB -0.735 41.104 42.059 -0.366 0.000 0.893 19 L HN 0.472 nan 8.230 nan 0.000 0.432 20 E N 0.253 120.374 120.200 -0.132 0.000 2.058 20 E HA -0.311 4.041 4.350 0.003 0.000 0.194 20 E C 2.210 178.820 176.600 0.017 0.000 0.997 20 E CA 1.602 57.966 56.400 -0.059 0.000 0.801 20 E CB -0.033 29.668 29.700 0.002 0.000 0.746 20 E HN 0.472 nan 8.360 nan 0.000 0.450 21 Q N 0.260 120.076 119.800 0.028 0.000 2.030 21 Q HA -0.173 4.168 4.340 0.003 0.000 0.204 21 Q C 2.277 178.306 176.000 0.048 0.000 0.986 21 Q CA 1.994 57.840 55.803 0.072 0.000 0.843 21 Q CB -0.004 28.749 28.738 0.025 0.000 0.904 21 Q HN 0.234 nan 8.270 nan 0.000 0.420 22 V N 1.253 121.154 119.914 -0.022 0.000 2.469 22 V HA -0.291 3.830 4.120 0.003 0.000 0.251 22 V C 2.522 178.585 176.094 -0.052 0.000 1.064 22 V CA 1.991 64.273 62.300 -0.029 0.000 1.066 22 V CB -0.812 30.970 31.823 -0.068 0.000 0.667 22 V HN 0.592 nan 8.190 nan 0.000 0.461 23 S N -0.838 114.786 115.700 -0.127 0.000 2.402 23 S HA -0.223 4.248 4.470 0.003 0.000 0.229 23 S C 1.866 176.318 174.600 -0.248 0.000 1.021 23 S CA 1.301 59.369 58.200 -0.220 0.000 0.974 23 S CB -0.546 62.460 63.200 -0.323 0.000 0.800 23 S HN 0.733 nan 8.310 nan 0.000 0.484 24 H N 0.999 120.066 119.070 -0.005 0.000 2.448 24 H HA 0.277 4.835 4.556 0.002 0.000 0.292 24 H C 2.032 177.385 175.328 0.041 0.000 1.035 24 H CA 1.122 57.179 56.048 0.015 0.000 1.349 24 H CB -0.130 29.641 29.762 0.016 0.000 1.425 24 H HN 0.390 nan 8.280 nan 0.000 0.539 25 L N 0.181 121.493 121.223 0.149 0.000 2.209 25 L HA 0.024 4.366 4.340 0.003 0.000 0.207 25 L C 2.826 179.751 176.870 0.092 0.000 1.094 25 L CA 0.577 55.504 54.840 0.144 0.000 0.790 25 L CB -0.320 41.826 42.059 0.144 0.000 0.932 25 L HN 0.156 nan 8.230 nan 0.000 0.447 26 A N 1.142 123.992 122.820 0.051 0.000 1.892 26 A HA -0.149 4.173 4.320 0.003 0.000 0.218 26 A C -0.191 177.409 177.584 0.027 0.000 1.188 26 A CA 1.825 53.880 52.037 0.029 0.000 0.631 26 A CB -1.812 17.185 19.000 -0.004 0.000 0.822 26 A HN 0.282 nan 8.150 nan 0.000 0.447 27 P HA 0.050 nan 4.420 nan 0.000 0.226 27 P C 0.234 177.545 177.300 0.019 0.000 1.153 27 P CA 0.467 63.582 63.100 0.024 0.000 0.777 27 P CB -0.136 31.581 31.700 0.027 0.000 0.794 28 L N -0.122 121.112 121.223 0.019 0.000 2.473 28 L HA 0.046 4.387 4.340 0.003 0.000 0.268 28 L C 1.177 178.023 176.870 -0.041 0.000 1.215 28 L CA 0.346 55.169 54.840 -0.028 0.000 0.823 28 L CB 0.070 42.093 42.059 -0.060 0.000 1.099 28 L HN -0.226 nan 8.230 nan 0.000 0.483 29 D N 0.028 120.379 120.400 -0.081 0.000 2.368 29 D HA 0.057 4.698 4.640 0.003 0.000 0.218 29 D C 0.065 176.305 176.300 -0.100 0.000 1.112 29 D CA 0.230 54.195 54.000 -0.058 0.000 0.834 29 D CB 0.296 41.070 40.800 -0.042 0.000 0.953 29 D HN 0.208 nan 8.370 nan 0.000 0.505 30 K N 1.784 122.058 120.400 -0.210 0.000 2.185 30 K HA 0.267 4.589 4.320 0.003 0.000 0.271 30 K C -2.340 174.218 176.600 -0.070 0.000 1.013 30 K CA -1.796 54.303 56.287 -0.313 0.000 0.943 30 K CB 0.561 32.469 32.500 -0.987 0.000 0.998 30 K HN 0.033 nan 8.250 nan 0.000 0.468 31 P HA 0.103 nan 4.420 nan 0.000 0.271 31 P C -0.524 176.903 177.300 0.211 0.000 1.216 31 P CA -0.267 62.912 63.100 0.131 0.000 0.776 31 P CB 0.732 32.516 31.700 0.140 0.000 0.881 32 V N 4.216 124.246 119.914 0.193 0.000 2.604 32 V HA 0.297 4.419 4.120 0.003 0.000 0.305 32 V C 0.070 176.265 176.094 0.169 0.000 1.043 32 V CA -0.846 61.572 62.300 0.197 0.000 0.888 32 V CB 1.906 33.837 31.823 0.180 0.000 0.995 32 V HN 0.403 nan 8.190 nan 0.000 0.429 33 L N 6.054 127.360 121.223 0.139 0.000 2.282 33 L HA 0.634 4.976 4.340 0.003 0.000 0.288 33 L C -0.540 176.390 176.870 0.101 0.000 1.033 33 L CA 0.176 55.083 54.840 0.111 0.000 0.807 33 L CB 1.091 43.193 42.059 0.072 0.000 1.209 33 L HN 0.535 nan 8.230 nan 0.000 0.423 34 I N 6.399 127.043 120.570 0.124 0.000 2.330 34 I HA 0.340 4.511 4.170 0.003 0.000 0.289 34 I C -0.630 175.539 176.117 0.087 0.000 1.001 34 I CA -0.522 60.846 61.300 0.114 0.000 1.193 34 I CB 1.165 39.261 38.000 0.159 0.000 1.345 34 I HN 0.359 nan 8.210 nan 0.000 0.461 35 I N 5.357 125.961 120.570 0.057 0.000 2.336 35 I HA 0.764 4.936 4.170 0.003 0.000 0.292 35 I C 0.579 176.724 176.117 0.048 0.000 0.991 35 I CA -0.344 60.979 61.300 0.038 0.000 1.227 35 I CB 0.834 38.843 38.000 0.015 0.000 1.366 35 I HN 0.746 nan 8.210 nan 0.000 0.466 36 G N 5.029 113.859 108.800 0.049 0.000 2.355 36 G HA2 0.270 4.232 3.960 0.003 0.000 0.296 36 G HA3 0.270 4.232 3.960 0.003 0.000 0.296 36 G C -1.160 173.771 174.900 0.051 0.000 1.507 36 G CA -0.771 44.360 45.100 0.052 0.000 0.823 36 G HN 0.465 nan 8.290 nan 0.000 0.569 37 E N -0.227 120.001 120.200 0.047 0.000 2.397 37 E HA 0.303 4.655 4.350 0.003 0.000 0.254 37 E C 0.946 177.580 176.600 0.056 0.000 1.231 37 E CA -0.488 55.939 56.400 0.044 0.000 0.954 37 E CB 0.631 30.355 29.700 0.039 0.000 1.024 37 E HN 0.639 nan 8.360 nan 0.000 0.481 38 R N -0.360 120.173 120.500 0.055 0.000 2.679 38 R HA 0.175 4.516 4.340 0.003 0.000 0.268 38 R C 0.703 177.042 176.300 0.065 0.000 1.044 38 R CA 0.465 56.602 56.100 0.063 0.000 1.105 38 R CB -0.003 30.332 30.300 0.058 0.000 0.989 38 R HN 0.702 nan 8.270 nan 0.000 0.447 39 G N 1.381 110.221 108.800 0.066 0.000 2.148 39 G HA2 -0.353 3.609 3.960 0.003 0.000 0.254 39 G HA3 -0.353 3.609 3.960 0.003 0.000 0.254 39 G C 0.650 175.576 174.900 0.044 0.000 0.981 39 G CA 0.683 45.816 45.100 0.055 0.000 0.670 39 G HN 0.902 nan 8.290 nan 0.000 0.528 40 T N -2.466 112.120 114.554 0.053 0.000 3.081 40 T HA 0.452 4.804 4.350 0.003 0.000 0.250 40 T C 2.058 176.791 174.700 0.055 0.000 1.100 40 T CA 1.323 63.450 62.100 0.045 0.000 1.038 40 T CB 0.513 69.416 68.868 0.057 0.000 0.962 40 T HN 2.155 nan 8.240 nan 0.000 0.516 41 G N 1.648 110.483 108.800 0.058 0.000 2.141 41 G HA2 -0.226 3.736 3.960 0.003 0.000 0.195 41 G HA3 -0.226 3.736 3.960 0.003 0.000 0.195 41 G C 0.669 175.598 174.900 0.049 0.000 1.012 41 G CA 0.188 45.324 45.100 0.059 0.000 0.696 41 G HN 0.501 nan 8.290 nan 0.000 0.508 42 K N -0.230 120.207 120.400 0.063 0.000 2.057 42 K HA -0.051 4.270 4.320 0.003 0.000 0.206 42 K C 2.049 178.573 176.600 -0.127 0.000 1.050 42 K CA 1.461 57.781 56.287 0.055 0.000 0.935 42 K CB -0.015 32.590 32.500 0.175 0.000 0.715 42 K HN 0.522 nan 8.250 nan 0.000 0.439 43 E N 1.292 121.409 120.200 -0.138 0.000 2.077 43 E HA -0.153 4.198 4.350 0.003 0.000 0.193 43 E C 2.006 178.430 176.600 -0.294 0.000 0.989 43 E CA 0.731 56.887 56.400 -0.405 0.000 0.800 43 E CB 0.025 29.692 29.700 -0.054 0.000 0.746 43 E HN 0.186 nan 8.360 nan 0.000 0.452 44 L N 0.724 121.869 121.223 -0.130 0.000 2.042 44 L HA -0.214 4.128 4.340 0.003 0.000 0.210 44 L C 2.441 179.243 176.870 -0.113 0.000 1.076 44 L CA 0.701 55.483 54.840 -0.097 0.000 0.749 44 L CB -0.376 41.671 42.059 -0.021 0.000 0.893 44 L HN 0.334 nan 8.230 nan 0.000 0.432 45 I N -0.021 120.493 120.570 -0.094 0.000 2.252 45 I HA -0.242 3.930 4.170 0.003 0.000 0.245 45 I C 2.838 178.883 176.117 -0.119 0.000 1.102 45 I CA 1.477 62.729 61.300 -0.080 0.000 1.385 45 I CB -1.305 36.676 38.000 -0.032 0.000 1.064 45 I HN 0.193 nan 8.210 nan 0.000 0.414 46 A N 0.203 122.886 122.820 -0.229 0.000 1.908 46 A HA -0.243 4.078 4.320 0.003 0.000 0.218 46 A C 2.618 180.099 177.584 -0.173 0.000 1.181 46 A CA 2.257 54.175 52.037 -0.198 0.000 0.627 46 A CB -0.847 17.776 19.000 -0.628 0.000 0.818 46 A HN 0.428 nan 8.150 nan 0.000 0.445 47 S N -0.853 114.612 115.700 -0.391 0.000 2.382 47 S HA -0.200 4.271 4.470 0.003 0.000 0.228 47 S C 2.194 176.703 174.600 -0.150 0.000 1.027 47 S CA 1.529 59.352 58.200 -0.628 0.000 0.991 47 S CB -0.378 62.513 63.200 -0.514 0.000 0.823 47 S HN 0.604 nan 8.310 nan 0.000 0.469 48 R N 0.125 120.579 120.500 -0.077 0.000 2.081 48 R HA 0.032 4.374 4.340 0.003 0.000 0.235 48 R C 2.322 178.621 176.300 -0.001 0.000 1.131 48 R CA 1.492 57.587 56.100 -0.008 0.000 0.960 48 R CB -0.396 29.877 30.300 -0.045 0.000 0.856 48 R HN 0.446 nan 8.270 nan 0.000 0.436 49 L N -0.812 120.408 121.223 -0.006 0.000 2.079 49 L HA -0.232 4.109 4.340 0.003 0.000 0.210 49 L C 2.474 179.368 176.870 0.041 0.000 1.081 49 L CA 1.758 56.615 54.840 0.029 0.000 0.752 49 L CB -0.473 41.628 42.059 0.071 0.000 0.896 49 L HN 0.376 nan 8.230 nan 0.000 0.433 50 H N -1.146 117.874 119.070 -0.083 0.000 2.307 50 H HA -0.163 4.395 4.556 0.003 0.000 0.303 50 H C 2.065 177.266 175.328 -0.211 0.000 1.073 50 H CA 1.702 57.658 56.048 -0.154 0.000 1.338 50 H CB -0.204 29.416 29.762 -0.237 0.000 1.389 50 H HN 0.232 nan 8.280 nan 0.000 0.503 51 Y N -0.053 120.224 120.300 -0.038 0.000 2.421 51 Y HA -0.061 4.490 4.550 0.003 0.000 0.292 51 Y C 2.007 177.861 175.900 -0.077 0.000 1.136 51 Y CA 0.697 58.777 58.100 -0.034 0.000 1.255 51 Y CB 0.105 38.561 38.460 -0.006 0.000 0.991 51 Y HN 0.221 nan 8.280 nan 0.000 0.552 52 L N -0.423 120.807 121.223 0.011 0.000 2.592 52 L HA 0.055 4.397 4.340 0.003 0.000 0.227 52 L C 1.181 178.031 176.870 -0.034 0.000 1.127 52 L CA -0.127 54.687 54.840 -0.044 0.000 0.884 52 L CB -0.279 41.748 42.059 -0.054 0.000 1.065 52 L HN 0.130 nan 8.230 nan 0.000 0.457 53 S N -1.516 114.171 115.700 -0.022 0.000 2.713 53 S HA 0.123 4.594 4.470 0.003 0.000 0.277 53 S C 1.389 176.047 174.600 0.097 0.000 1.168 53 S CA -0.050 58.154 58.200 0.006 0.000 0.994 53 S CB 1.454 64.638 63.200 -0.027 0.000 1.054 53 S HN 0.210 nan 8.310 nan 0.000 0.555 54 S N 0.386 116.141 115.700 0.092 0.000 2.423 54 S HA -0.052 4.419 4.470 0.003 0.000 0.231 54 S C 1.369 176.021 174.600 0.087 0.000 1.014 54 S CA 0.310 58.600 58.200 0.150 0.000 0.965 54 S CB -0.600 62.643 63.200 0.071 0.000 0.785 54 S HN 0.743 nan 8.310 nan 0.000 0.495 55 R N 1.206 121.696 120.500 -0.017 0.000 2.340 55 R HA 0.103 4.445 4.340 0.003 0.000 0.215 55 R C 1.683 177.799 176.300 -0.307 0.000 1.017 55 R CA 0.522 56.546 56.100 -0.128 0.000 1.111 55 R CB -0.384 29.875 30.300 -0.068 0.000 1.049 55 R HN 0.803 nan 8.270 nan 0.000 0.490 56 W N 0.360 121.461 121.300 -0.332 0.000 2.402 56 W HA -0.120 4.541 4.660 0.003 0.000 0.286 56 W C 0.768 177.230 176.519 -0.095 0.000 1.221 56 W CA 0.512 57.609 57.345 -0.413 0.000 1.257 56 W CB -0.431 28.942 29.460 -0.144 0.000 1.120 56 W HN 0.139 nan 8.180 nan 0.000 0.551 57 Q N 1.023 120.249 119.800 -0.955 0.000 2.472 57 Q HA 0.124 4.466 4.340 0.003 0.000 0.208 57 Q C 1.379 177.214 176.000 -0.275 0.000 0.958 57 Q CA 0.486 55.824 55.803 -0.775 0.000 0.932 57 Q CB 0.103 28.200 28.738 -1.069 0.000 1.007 57 Q HN 0.231 nan 8.270 nan 0.000 0.508 58 G N 1.617 110.321 108.800 -0.159 0.000 2.557 58 G HA2 0.302 4.264 3.960 0.003 0.000 0.292 58 G HA3 0.302 4.264 3.960 0.003 0.000 0.292 58 G C -2.543 172.453 174.900 0.160 0.000 1.237 58 G CA -1.048 44.054 45.100 0.004 0.000 0.978 58 G HN -0.017 nan 8.290 nan 0.000 0.498 59 P HA 0.194 nan 4.420 nan 0.000 0.272 59 P C -1.315 175.924 177.300 -0.102 0.000 1.223 59 P CA -0.155 62.972 63.100 0.045 0.000 0.784 59 P CB 0.946 32.642 31.700 -0.008 0.000 0.923 60 F N 3.394 123.109 119.950 -0.391 0.000 2.434 60 F HA 0.385 4.914 4.527 0.004 0.000 0.355 60 F C -0.940 174.714 175.800 -0.243 0.000 1.115 60 F CA -1.098 56.532 58.000 -0.616 0.000 1.010 60 F CB 0.433 38.975 39.000 -0.764 0.000 1.234 60 F HN 0.024 nan 8.300 nan 0.000 0.439 61 I N 4.080 124.276 120.570 -0.623 0.000 2.437 61 I HA 0.458 4.630 4.170 0.003 0.000 0.298 61 I C 0.061 175.750 176.117 -0.713 0.000 0.984 61 I CA -0.538 60.468 61.300 -0.489 0.000 1.214 61 I CB 1.323 39.129 38.000 -0.323 0.000 1.365 61 I HN 0.567 nan 8.210 nan 0.000 0.469 62 S N 5.562 120.997 115.700 -0.441 0.000 2.595 62 S HA 0.909 5.380 4.470 0.003 0.000 0.281 62 S C -1.503 172.981 174.600 -0.194 0.000 1.117 62 S CA -0.466 57.553 58.200 -0.301 0.000 0.873 62 S CB 1.828 64.988 63.200 -0.066 0.000 1.108 62 S HN 0.501 nan 8.310 nan 0.000 0.477 63 L N 2.933 124.040 121.223 -0.194 0.000 2.643 63 L HA 0.563 4.904 4.340 0.003 0.000 0.257 63 L C -1.579 175.161 176.870 -0.217 0.000 0.922 63 L CA -0.181 54.547 54.840 -0.186 0.000 0.909 63 L CB 1.759 43.682 42.059 -0.226 0.000 1.424 63 L HN 0.834 nan 8.230 nan 0.000 0.422 64 N N 3.222 121.837 118.700 -0.141 0.000 2.469 64 N HA 0.319 5.060 4.740 0.003 0.000 0.253 64 N C 0.067 175.511 175.510 -0.109 0.000 0.970 64 N CA -0.581 52.392 53.050 -0.129 0.000 0.940 64 N CB 0.979 39.432 38.487 -0.055 0.000 1.128 64 N HN 0.797 nan 8.380 nan 0.000 0.503 65 C N 3.160 122.387 119.300 -0.123 0.000 2.458 65 C HA 0.158 4.620 4.460 0.003 0.000 0.343 65 C C 1.579 176.540 174.990 -0.047 0.000 1.384 65 C CA -0.026 58.942 59.018 -0.084 0.000 1.555 65 C CB -2.321 25.375 27.740 -0.072 0.000 1.599 65 C HN 0.765 nan 8.230 nan 0.000 0.600 66 A N -0.762 122.033 122.820 -0.041 0.000 2.600 66 A HA 0.625 4.946 4.320 0.003 0.000 0.252 66 A C 1.477 179.051 177.584 -0.017 0.000 1.200 66 A CA 0.554 52.579 52.037 -0.020 0.000 0.981 66 A CB -0.061 18.933 19.000 -0.010 0.000 1.207 66 A HN 0.471 nan 8.150 nan 0.000 0.577 67 A N -0.146 122.658 122.820 -0.026 0.000 2.532 67 A HA 0.620 4.942 4.320 0.003 0.000 0.273 67 A C -0.150 177.421 177.584 -0.023 0.000 1.342 67 A CA 0.045 52.070 52.037 -0.020 0.000 0.929 67 A CB -0.426 18.561 19.000 -0.021 0.000 1.051 67 A HN 0.943 nan 8.150 nan 0.000 0.521 68 L N -0.973 120.237 121.223 -0.023 0.000 2.643 68 L HA 0.312 4.654 4.340 0.003 0.000 0.257 68 L C -0.859 176.002 176.870 -0.016 0.000 0.922 68 L CA -0.533 54.293 54.840 -0.023 0.000 0.909 68 L CB 1.280 43.316 42.059 -0.038 0.000 1.424 68 L HN 0.259 nan 8.230 nan 0.000 0.422 69 N N 2.765 121.458 118.700 -0.011 0.000 2.357 69 N HA 0.151 4.892 4.740 0.003 0.000 0.257 69 N C 1.188 176.696 175.510 -0.004 0.000 1.250 69 N CA 1.352 54.399 53.050 -0.005 0.000 0.862 69 N CB 1.231 39.717 38.487 -0.002 0.000 1.066 69 N HN 0.806 nan 8.380 nan 0.000 0.468 70 E N 3.321 123.522 120.200 0.001 0.000 2.169 70 E HA -0.299 4.053 4.350 0.003 0.000 0.202 70 E C 1.215 177.822 176.600 0.011 0.000 1.016 70 E CA 1.984 58.388 56.400 0.006 0.000 0.817 70 E CB -0.776 28.930 29.700 0.009 0.000 0.736 70 E HN 0.807 nan 8.360 nan 0.000 0.462 71 N N -0.575 118.132 118.700 0.011 0.000 2.446 71 N HA 0.084 4.826 4.740 0.003 0.000 0.179 71 N C 1.655 177.175 175.510 0.018 0.000 1.054 71 N CA 0.726 53.786 53.050 0.016 0.000 0.905 71 N CB 0.310 38.805 38.487 0.013 0.000 0.973 71 N HN 0.422 nan 8.380 nan 0.000 0.448 72 L N 0.344 121.571 121.223 0.008 0.000 2.592 72 L HA 0.068 4.410 4.340 0.003 0.000 0.227 72 L C 1.841 178.705 176.870 -0.010 0.000 1.127 72 L CA -0.095 54.746 54.840 0.003 0.000 0.884 72 L CB -0.007 42.048 42.059 -0.005 0.000 1.065 72 L HN 0.036 nan 8.230 nan 0.000 0.457 73 L N 0.360 121.575 121.223 -0.013 0.000 2.013 73 L HA -0.274 4.068 4.340 0.003 0.000 0.212 73 L C 2.117 178.945 176.870 -0.071 0.000 1.073 73 L CA 1.880 56.692 54.840 -0.046 0.000 0.753 73 L CB -0.681 41.359 42.059 -0.031 0.000 0.890 73 L HN 0.293 nan 8.230 nan 0.000 0.432 74 D N -1.081 119.342 120.400 0.039 0.000 2.088 74 D HA -0.193 4.448 4.640 0.003 0.000 0.191 74 D C 2.133 178.525 176.300 0.154 0.000 0.992 74 D CA 2.203 56.319 54.000 0.193 0.000 0.831 74 D CB 0.159 41.094 40.800 0.224 0.000 0.973 74 D HN 0.525 nan 8.370 nan 0.000 0.447 75 S N 0.547 116.306 115.700 0.099 0.000 2.383 75 S HA -0.184 4.287 4.470 0.003 0.000 0.227 75 S C 1.859 176.467 174.600 0.013 0.000 1.026 75 S CA 1.209 59.454 58.200 0.075 0.000 0.981 75 S CB -0.146 63.084 63.200 0.050 0.000 0.818 75 S HN 0.063 nan 8.310 nan 0.000 0.472 76 E N 0.949 121.127 120.200 -0.036 0.000 2.118 76 E HA -0.067 4.285 4.350 0.003 0.000 0.195 76 E C 1.751 178.267 176.600 -0.140 0.000 0.992 76 E CA 0.941 57.294 56.400 -0.078 0.000 0.804 76 E CB -0.456 29.190 29.700 -0.090 0.000 0.741 76 E HN 0.465 nan 8.360 nan 0.000 0.458 77 L N -1.106 119.957 121.223 -0.267 0.000 2.071 77 L HA 0.203 4.545 4.340 0.003 0.000 0.201 77 L C 0.376 177.124 176.870 -0.204 0.000 1.076 77 L CA 1.291 55.859 54.840 -0.452 0.000 0.755 77 L CB -0.277 41.185 42.059 -0.994 0.000 0.915 77 L HN 0.044 nan 8.230 nan 0.000 0.445 93 P HA 0.558 nan 4.420 nan 0.000 0.275 93 P C 0.562 177.873 177.300 0.019 0.000 1.270 93 P CA 0.606 63.721 63.100 0.025 0.000 0.791 93 P CB 0.743 32.454 31.700 0.018 0.000 1.089 94 G N -0.901 107.919 108.800 0.033 0.000 2.630 94 G HA2 0.311 4.273 3.960 0.003 0.000 0.296 94 G HA3 0.311 4.273 3.960 0.003 0.000 0.296 94 G C 0.756 175.652 174.900 -0.007 0.000 1.285 94 G CA -0.634 44.475 45.100 0.015 0.000 0.958 94 G HN 0.249 nan 8.290 nan 0.000 0.479 95 R N -0.038 120.411 120.500 -0.084 0.000 2.103 95 R HA -0.114 4.227 4.340 0.003 0.000 0.242 95 R C 2.085 178.277 176.300 -0.181 0.000 1.142 95 R CA 1.370 57.361 56.100 -0.181 0.000 0.960 95 R CB -0.799 29.319 30.300 -0.304 0.000 0.858 95 R HN 0.585 nan 8.270 nan 0.000 0.439 96 F N 1.576 121.482 119.950 -0.072 0.000 2.095 96 F HA -0.205 4.323 4.527 0.001 0.000 0.298 96 F C 2.541 178.334 175.800 -0.013 0.000 1.104 96 F CA 1.632 59.617 58.000 -0.024 0.000 1.232 96 F CB -0.308 38.711 39.000 0.031 0.000 0.987 96 F HN 0.145 nan 8.300 nan 0.000 0.475 97 E N -0.244 120.061 120.200 0.174 0.000 2.085 97 E HA -0.231 4.121 4.350 0.003 0.000 0.194 97 E C 2.224 178.851 176.600 0.046 0.000 0.994 97 E CA 1.207 57.666 56.400 0.099 0.000 0.801 97 E CB -0.235 29.510 29.700 0.075 0.000 0.743 97 E HN 0.417 nan 8.360 nan 0.000 0.453 98 R N 0.178 120.683 120.500 0.008 0.000 2.148 98 R HA -0.000 4.341 4.340 0.003 0.000 0.227 98 R C 1.973 178.250 176.300 -0.038 0.000 1.103 98 R CA 0.990 57.075 56.100 -0.025 0.000 0.983 98 R CB -0.025 30.243 30.300 -0.055 0.000 0.874 98 R HN 0.063 nan 8.270 nan 0.000 0.451 99 A N 0.934 123.723 122.820 -0.051 0.000 2.251 99 A HA -0.022 4.300 4.320 0.003 0.000 0.209 99 A C 0.038 177.628 177.584 0.009 0.000 1.187 99 A CA -0.262 51.738 52.037 -0.061 0.000 0.823 99 A CB -0.041 18.873 19.000 -0.142 0.000 0.846 99 A HN 0.093 nan 8.150 nan 0.000 0.486 100 D N -0.131 120.292 120.400 0.037 0.000 2.487 100 D HA 0.341 4.983 4.640 0.003 0.000 0.243 100 D C 1.343 177.664 176.300 0.035 0.000 1.154 100 D CA 1.746 55.779 54.000 0.054 0.000 0.876 100 D CB 0.207 41.039 40.800 0.053 0.000 1.161 100 D HN 0.519 nan 8.370 nan 0.000 0.478 101 G N 1.919 110.742 108.800 0.038 0.000 2.175 101 G HA2 -0.110 3.851 3.960 0.003 0.000 0.244 101 G HA3 -0.110 3.851 3.960 0.003 0.000 0.244 101 G C 0.592 175.514 174.900 0.038 0.000 0.982 101 G CA 0.334 45.447 45.100 0.022 0.000 0.641 101 G HN 0.961 nan 8.290 nan 0.000 0.527 102 G N -1.787 107.052 108.800 0.065 0.000 3.195 102 G HA2 0.748 4.709 3.960 0.003 0.000 0.217 102 G HA3 0.748 4.709 3.960 0.003 0.000 0.217 102 G C -0.844 174.141 174.900 0.143 0.000 1.166 102 G CA 0.586 45.765 45.100 0.131 0.000 0.812 102 G HN 0.765 nan 8.290 nan 0.000 0.617 103 T N 0.136 114.765 114.554 0.125 0.000 2.893 103 T HA 0.544 4.896 4.350 0.003 0.000 0.293 103 T C -1.539 173.080 174.700 -0.135 0.000 1.027 103 T CA -0.226 61.938 62.100 0.107 0.000 0.988 103 T CB 1.927 71.024 68.868 0.382 0.000 1.043 103 T HN 0.460 nan 8.240 nan 0.000 0.461 104 L N 3.633 124.771 121.223 -0.142 0.000 2.325 104 L HA 0.715 5.057 4.340 0.003 0.000 0.281 104 L C -1.466 175.297 176.870 -0.178 0.000 1.004 104 L CA -0.817 53.841 54.840 -0.304 0.000 0.823 104 L CB 0.756 42.549 42.059 -0.444 0.000 1.236 104 L HN 0.617 nan 8.230 nan 0.000 0.415 105 F N 6.388 126.084 119.950 -0.423 0.000 2.404 105 F HA 0.595 5.125 4.527 0.005 0.000 0.354 105 F C -1.236 174.453 175.800 -0.186 0.000 1.122 105 F CA -0.959 56.914 58.000 -0.212 0.000 1.080 105 F CB 0.848 39.781 39.000 -0.112 0.000 1.131 105 F HN 0.323 nan 8.300 nan 0.000 0.471 106 L N 6.419 127.246 121.223 -0.660 0.000 2.324 106 L HA 0.309 4.650 4.340 0.003 0.000 0.274 106 L C -0.620 175.758 176.870 -0.820 0.000 1.012 106 L CA -0.765 53.697 54.840 -0.631 0.000 0.859 106 L CB 0.992 42.871 42.059 -0.299 0.000 1.224 106 L HN 0.527 nan 8.230 nan 0.000 0.429 107 D N 2.677 122.525 120.400 -0.920 0.000 2.294 107 D HA 0.150 4.791 4.640 0.003 0.000 0.250 107 D C 0.140 176.289 176.300 -0.252 0.000 1.058 107 D CA 0.092 53.739 54.000 -0.588 0.000 0.950 107 D CB 0.976 41.578 40.800 -0.330 0.000 1.158 107 D HN 0.500 nan 8.370 nan 0.000 0.453 108 E N 0.333 120.462 120.200 -0.118 0.000 2.246 108 E HA -0.230 4.122 4.350 0.003 0.000 0.211 108 E C 0.443 177.020 176.600 -0.037 0.000 1.278 108 E CA -0.145 56.222 56.400 -0.055 0.000 0.694 108 E CB -0.837 28.839 29.700 -0.041 0.000 1.166 108 E HN 0.343 nan 8.360 nan 0.000 0.370 109 L N 0.154 121.367 121.223 -0.017 0.000 2.179 109 L HA 0.060 4.402 4.340 0.003 0.000 0.208 109 L C 2.201 179.172 176.870 0.168 0.000 1.096 109 L CA 2.118 57.000 54.840 0.071 0.000 0.779 109 L CB -0.024 42.089 42.059 0.090 0.000 0.922 109 L HN 0.402 nan 8.230 nan 0.000 0.443 110 A N -1.616 121.257 122.820 0.088 0.000 2.248 110 A HA -0.052 4.269 4.320 0.003 0.000 0.210 110 A C 1.618 179.288 177.584 0.143 0.000 1.174 110 A CA 1.327 53.439 52.037 0.124 0.000 0.750 110 A CB -1.108 17.890 19.000 -0.005 0.000 0.780 110 A HN 0.543 nan 8.150 nan 0.000 0.478 111 T N -4.175 110.441 114.554 0.103 0.000 3.231 111 T HA 0.611 4.963 4.350 0.003 0.000 0.292 111 T C 0.326 175.061 174.700 0.059 0.000 1.001 111 T CA 0.347 62.488 62.100 0.069 0.000 0.920 111 T CB -0.114 68.775 68.868 0.036 0.000 1.140 111 T HN 0.529 nan 8.240 nan 0.000 0.525 112 A N 2.592 125.462 122.820 0.083 0.000 2.354 112 A HA 0.694 5.015 4.320 0.003 0.000 0.269 112 A C -2.597 175.012 177.584 0.041 0.000 1.109 112 A CA -1.741 50.329 52.037 0.055 0.000 0.800 112 A CB -0.018 19.021 19.000 0.065 0.000 1.045 112 A HN 0.269 nan 8.150 nan 0.000 0.489 113 P HA -0.034 nan 4.420 nan 0.000 0.261 113 P C 1.199 178.497 177.300 -0.003 0.000 1.183 113 P CA -0.084 63.027 63.100 0.019 0.000 0.761 113 P CB 0.245 31.962 31.700 0.029 0.000 0.785 114 M N 3.267 122.848 119.600 -0.031 0.000 2.240 114 M HA -0.285 4.197 4.480 0.003 0.000 0.250 114 M C 1.822 178.096 176.300 -0.042 0.000 1.075 114 M CA 2.373 57.635 55.300 -0.065 0.000 1.072 114 M CB -1.873 30.696 32.600 -0.052 0.000 1.305 114 M HN 0.495 nan 8.290 nan 0.000 0.414 115 M N -0.219 119.374 119.600 -0.013 0.000 2.117 115 M HA -0.093 4.388 4.480 0.003 0.000 0.262 115 M C 2.083 178.400 176.300 0.029 0.000 1.065 115 M CA 2.327 57.624 55.300 -0.005 0.000 1.114 115 M CB -1.467 31.136 32.600 0.006 0.000 1.361 115 M HN 0.207 nan 8.290 nan 0.000 0.408 116 V N -0.755 119.214 119.914 0.092 0.000 2.427 116 V HA -0.211 3.910 4.120 0.003 0.000 0.248 116 V C 2.185 178.393 176.094 0.189 0.000 1.051 116 V CA 1.794 64.236 62.300 0.235 0.000 1.048 116 V CB -1.362 30.596 31.823 0.225 0.000 0.666 116 V HN 0.602 nan 8.190 nan 0.000 0.456 117 Q N 0.168 119.995 119.800 0.046 0.000 2.079 117 Q HA -0.207 4.135 4.340 0.003 0.000 0.200 117 Q C 2.359 178.331 176.000 -0.047 0.000 0.974 117 Q CA 1.895 57.672 55.803 -0.043 0.000 0.840 117 Q CB -0.187 28.407 28.738 -0.241 0.000 0.898 117 Q HN 0.751 nan 8.270 nan 0.000 0.430 118 E N 1.334 121.501 120.200 -0.055 0.000 2.072 118 E HA -0.145 4.207 4.350 0.003 0.000 0.191 118 E C 1.488 178.052 176.600 -0.060 0.000 0.985 118 E CA 1.357 57.724 56.400 -0.055 0.000 0.801 118 E CB 0.138 29.803 29.700 -0.058 0.000 0.750 118 E HN 0.145 nan 8.360 nan 0.000 0.452 119 K N -0.307 120.037 120.400 -0.093 0.000 2.148 119 K HA -0.090 4.232 4.320 0.003 0.000 0.204 119 K C 2.021 178.516 176.600 -0.175 0.000 1.050 119 K CA 0.908 57.035 56.287 -0.267 0.000 0.942 119 K CB -0.173 31.944 32.500 -0.638 0.000 0.724 119 K HN 0.129 nan 8.250 nan 0.000 0.446 120 L N 1.411 122.689 121.223 0.092 0.000 2.017 120 L HA -0.143 4.198 4.340 0.003 0.000 0.208 120 L C 2.031 178.955 176.870 0.091 0.000 1.073 120 L CA 1.371 56.345 54.840 0.223 0.000 0.745 120 L CB -0.659 41.559 42.059 0.265 0.000 0.894 120 L HN 0.086 nan 8.230 nan 0.000 0.432 121 L N 0.283 121.534 121.223 0.047 0.000 2.043 121 L HA -0.262 4.079 4.340 0.003 0.000 0.212 121 L C 2.921 179.801 176.870 0.016 0.000 1.075 121 L CA 2.846 57.702 54.840 0.026 0.000 0.752 121 L CB -1.093 40.971 42.059 0.008 0.000 0.891 121 L HN 0.355 nan 8.230 nan 0.000 0.432 122 R N -1.123 119.389 120.500 0.021 0.000 2.096 122 R HA -0.049 4.292 4.340 0.003 0.000 0.235 122 R C 2.125 178.465 176.300 0.067 0.000 1.127 122 R CA 1.928 58.097 56.100 0.115 0.000 0.968 122 R CB -2.006 28.318 30.300 0.040 0.000 0.861 122 R HN 0.438 nan 8.270 nan 0.000 0.440 123 V N 0.849 120.723 119.914 -0.068 0.000 2.548 123 V HA -0.130 3.992 4.120 0.003 0.000 0.249 123 V C 2.455 178.501 176.094 -0.079 0.000 1.055 123 V CA 1.664 63.876 62.300 -0.146 0.000 1.065 123 V CB -0.414 31.169 31.823 -0.401 0.000 0.681 123 V HN 0.525 nan 8.190 nan 0.000 0.462 124 I N -0.131 120.426 120.570 -0.023 0.000 2.202 124 I HA -0.187 3.985 4.170 0.003 0.000 0.242 124 I C 2.599 178.680 176.117 -0.061 0.000 1.091 124 I CA 1.590 62.891 61.300 0.002 0.000 1.368 124 I CB -0.348 37.677 38.000 0.042 0.000 1.058 124 I HN 0.329 nan 8.210 nan 0.000 0.410 125 E N -0.127 120.002 120.200 -0.117 0.000 2.107 125 E HA -0.179 4.172 4.350 0.003 0.000 0.191 125 E C 1.730 178.044 176.600 -0.476 0.000 0.982 125 E CA 1.363 57.565 56.400 -0.330 0.000 0.809 125 E CB 0.049 29.485 29.700 -0.441 0.000 0.756 125 E HN 0.576 nan 8.360 nan 0.000 0.459 126 Y N -1.043 119.226 120.300 -0.053 0.000 2.462 126 Y HA 0.242 4.793 4.550 0.002 0.000 0.253 126 Y C 1.534 177.399 175.900 -0.059 0.000 1.095 126 Y CA 0.234 58.301 58.100 -0.056 0.000 1.283 126 Y CB 1.268 39.686 38.460 -0.069 0.000 1.138 126 Y HN 0.093 nan 8.280 nan 0.000 0.522 127 G N 1.273 110.097 108.800 0.039 0.000 2.143 127 G HA2 -0.272 3.690 3.960 0.003 0.000 0.248 127 G HA3 -0.272 3.690 3.960 0.003 0.000 0.248 127 G C -0.134 174.763 174.900 -0.006 0.000 0.991 127 G CA 0.460 45.564 45.100 0.006 0.000 0.689 127 G HN 0.498 nan 8.290 nan 0.000 0.522 128 E N -0.903 119.283 120.200 -0.023 0.000 2.392 128 E HA 0.680 5.032 4.350 0.003 0.000 0.279 128 E C -0.620 175.924 176.600 -0.092 0.000 0.964 128 E CA -1.404 54.971 56.400 -0.042 0.000 0.777 128 E CB 1.211 30.899 29.700 -0.020 0.000 1.249 128 E HN 0.179 nan 8.360 nan 0.000 0.449 129 L N 1.824 123.000 121.223 -0.078 0.000 2.276 129 L HA 0.467 4.808 4.340 0.003 0.000 0.286 129 L C 0.669 177.487 176.870 -0.086 0.000 1.061 129 L CA -0.414 54.376 54.840 -0.085 0.000 0.807 129 L CB 0.948 43.004 42.059 -0.005 0.000 1.177 129 L HN 0.881 nan 8.230 nan 0.000 0.429 130 E N 4.379 124.495 120.200 -0.139 0.000 2.384 130 E HA 0.294 4.645 4.350 0.003 0.000 0.266 130 E C -0.382 176.170 176.600 -0.080 0.000 1.012 130 E CA -0.315 56.008 56.400 -0.129 0.000 0.901 130 E CB 0.463 30.056 29.700 -0.177 0.000 0.967 130 E HN 0.403 nan 8.360 nan 0.000 0.435 131 R N 1.421 121.882 120.500 -0.064 0.000 2.532 131 R HA 0.563 4.905 4.340 0.003 0.000 0.297 131 R C 1.010 177.285 176.300 -0.042 0.000 0.984 131 R CA 0.160 56.236 56.100 -0.040 0.000 0.884 131 R CB 0.760 31.044 30.300 -0.026 0.000 1.182 131 R HN 0.579 nan 8.270 nan 0.000 0.442 132 V N 2.551 122.445 119.914 -0.033 0.000 2.238 132 V HA 0.123 4.245 4.120 0.003 0.000 0.235 132 V C 0.977 177.052 176.094 -0.032 0.000 1.037 132 V CA 2.096 64.376 62.300 -0.034 0.000 0.991 132 V CB -0.667 31.141 31.823 -0.024 0.000 0.638 132 V HN 0.601 nan 8.190 nan 0.000 0.457 133 G N -3.736 105.050 108.800 -0.023 0.000 2.735 133 G HA2 0.617 4.578 3.960 0.003 0.000 0.301 133 G HA3 0.617 4.578 3.960 0.003 0.000 0.301 133 G C 0.758 175.648 174.900 -0.017 0.000 1.279 133 G CA 0.278 45.365 45.100 -0.021 0.000 1.019 133 G HN 1.912 nan 8.290 nan 0.000 0.497 134 G N -0.488 108.303 108.800 -0.015 0.000 5.059 134 G HA2 0.057 4.018 3.960 0.003 0.000 0.336 134 G HA3 0.057 4.018 3.960 0.003 0.000 0.336 134 G C 1.196 176.089 174.900 -0.012 0.000 1.364 134 G CA 1.191 46.284 45.100 -0.012 0.000 1.020 134 G HN 2.173 nan 8.290 nan 0.000 0.807 135 S N 1.087 116.780 115.700 -0.011 0.000 2.549 135 S HA 0.727 5.198 4.470 0.003 0.000 0.279 135 S C 0.617 175.207 174.600 -0.016 0.000 1.321 135 S CA 1.610 59.803 58.200 -0.010 0.000 1.054 135 S CB 0.142 63.338 63.200 -0.005 0.000 0.899 135 S HN 2.006 nan 8.310 nan 0.000 0.497 136 Q N 2.747 122.538 119.800 -0.016 0.000 2.368 136 Q HA 0.599 4.940 4.340 0.003 0.000 0.237 136 Q C -2.344 173.642 176.000 -0.023 0.000 0.987 136 Q CA -1.673 54.117 55.803 -0.021 0.000 0.896 136 Q CB -1.140 27.587 28.738 -0.018 0.000 1.241 136 Q HN 0.736 nan 8.270 nan 0.000 0.485 137 P HA 0.398 nan 4.420 nan 0.000 0.267 137 P C -0.686 176.601 177.300 -0.022 0.000 1.200 137 P CA 0.047 63.125 63.100 -0.037 0.000 0.772 137 P CB 0.017 31.683 31.700 -0.056 0.000 0.855 138 L N 1.387 122.601 121.223 -0.016 0.000 2.255 138 L HA 0.627 4.969 4.340 0.003 0.000 0.289 138 L C 0.949 177.818 176.870 -0.001 0.000 1.046 138 L CA -0.950 53.889 54.840 -0.001 0.000 0.816 138 L CB -0.707 41.362 42.059 0.016 0.000 1.197 138 L HN 0.626 nan 8.230 nan 0.000 0.427 139 Q N 2.313 122.115 119.800 0.004 0.000 2.289 139 Q HA 0.599 4.940 4.340 0.003 0.000 0.273 139 Q C -0.030 175.984 176.000 0.023 0.000 1.029 139 Q CA 0.336 56.144 55.803 0.009 0.000 0.896 139 Q CB 0.629 29.373 28.738 0.009 0.000 1.182 139 Q HN 2.390 nan 8.270 nan 0.000 0.385 140 V N -0.699 119.233 119.914 0.029 0.000 2.914 140 V HA 0.866 4.987 4.120 0.003 0.000 0.314 140 V C -0.727 175.405 176.094 0.063 0.000 1.084 140 V CA -1.161 61.176 62.300 0.060 0.000 0.963 140 V CB 2.626 34.511 31.823 0.103 0.000 1.025 140 V HN 0.862 nan 8.190 nan 0.000 0.432 141 N N 1.913 120.658 118.700 0.074 0.000 2.716 141 N HA 0.574 5.316 4.740 0.003 0.000 0.253 141 N C -1.648 173.914 175.510 0.086 0.000 1.170 141 N CA -0.215 52.872 53.050 0.062 0.000 0.807 141 N CB 1.345 39.856 38.487 0.039 0.000 1.183 141 N HN 0.706 nan 8.380 nan 0.000 0.524 142 V N 2.991 122.977 119.914 0.121 0.000 2.525 142 V HA 0.469 4.590 4.120 0.003 0.000 0.299 142 V C -0.037 176.137 176.094 0.134 0.000 1.034 142 V CA -0.933 61.455 62.300 0.146 0.000 0.863 142 V CB 1.587 33.570 31.823 0.266 0.000 0.999 142 V HN 0.446 nan 8.190 nan 0.000 0.423 143 R N 3.795 124.357 120.500 0.104 0.000 2.296 143 R HA 0.331 4.672 4.340 0.003 0.000 0.323 143 R C -0.983 175.383 176.300 0.109 0.000 1.067 143 R CA -0.481 55.679 56.100 0.101 0.000 0.946 143 R CB 0.894 31.256 30.300 0.102 0.000 0.991 143 R HN 0.580 nan 8.270 nan 0.000 0.448 144 L N 5.474 126.770 121.223 0.122 0.000 2.292 144 L HA 0.358 4.699 4.340 0.003 0.000 0.284 144 L C -1.043 175.913 176.870 0.144 0.000 1.065 144 L CA -0.286 54.626 54.840 0.120 0.000 0.806 144 L CB 1.727 43.884 42.059 0.164 0.000 1.175 144 L HN 0.304 nan 8.230 nan 0.000 0.431 145 V N 4.210 124.223 119.914 0.166 0.000 2.531 145 V HA 0.505 4.627 4.120 0.003 0.000 0.301 145 V C -0.480 175.756 176.094 0.236 0.000 1.034 145 V CA -0.637 61.812 62.300 0.249 0.000 0.865 145 V CB 1.480 33.512 31.823 0.349 0.000 0.995 145 V HN 0.894 nan 8.190 nan 0.000 0.424 146 C N 3.223 122.635 119.300 0.186 0.000 2.529 146 C HA 1.000 5.462 4.460 0.003 0.000 0.329 146 C C 0.447 175.526 174.990 0.150 0.000 1.194 146 C CA -0.572 58.495 59.018 0.080 0.000 1.779 146 C CB 1.362 29.141 27.740 0.064 0.000 2.322 146 C HN 1.075 nan 8.230 nan 0.000 0.500 147 A N 1.191 124.046 122.820 0.058 0.000 2.475 147 A HA 0.946 5.267 4.320 0.003 0.000 0.301 147 A C -0.586 177.017 177.584 0.032 0.000 1.059 147 A CA -0.280 51.832 52.037 0.124 0.000 0.710 147 A CB 1.908 21.108 19.000 0.332 0.000 1.288 147 A HN 0.978 nan 8.150 nan 0.000 0.408 148 T N -0.558 114.016 114.554 0.034 0.000 2.749 148 T HA 0.397 4.748 4.350 0.003 0.000 0.310 148 T C -0.597 174.107 174.700 0.007 0.000 1.496 148 T CA -0.179 61.921 62.100 0.001 0.000 1.006 148 T CB 1.521 70.356 68.868 -0.055 0.000 1.457 148 T HN 0.651 nan 8.240 nan 0.000 0.497 149 N N 0.275 118.974 118.700 -0.000 0.000 2.187 149 N HA 0.475 5.217 4.740 0.003 0.000 0.212 149 N C 0.133 175.632 175.510 -0.017 0.000 1.152 149 N CA 0.233 53.283 53.050 -0.000 0.000 0.872 149 N CB 0.506 39.001 38.487 0.014 0.000 1.025 149 N HN 0.812 nan 8.380 nan 0.000 0.514 150 A N -0.106 122.691 122.820 -0.039 0.000 2.351 150 A HA 0.184 4.505 4.320 0.003 0.000 0.257 150 A C -0.064 177.482 177.584 -0.064 0.000 1.087 150 A CA -0.359 51.648 52.037 -0.050 0.000 0.798 150 A CB 0.134 19.092 19.000 -0.069 0.000 1.033 150 A HN 0.307 nan 8.150 nan 0.000 0.488 151 D N 2.322 122.693 120.400 -0.049 0.000 2.455 151 D HA 0.135 4.777 4.640 0.003 0.000 0.234 151 D C 1.117 177.370 176.300 -0.078 0.000 1.224 151 D CA 0.061 54.032 54.000 -0.049 0.000 0.999 151 D CB -0.057 40.728 40.800 -0.025 0.000 1.072 151 D HN 0.487 nan 8.370 nan 0.000 0.514 152 L N 3.936 125.074 121.223 -0.141 0.000 2.081 152 L HA -0.146 4.196 4.340 0.003 0.000 0.212 152 L C -0.547 176.252 176.870 -0.118 0.000 1.080 152 L CA 1.176 55.864 54.840 -0.254 0.000 0.754 152 L CB -1.269 40.523 42.059 -0.444 0.000 0.893 152 L HN 0.339 nan 8.230 nan 0.000 0.433 153 P HA -0.142 nan 4.420 nan 0.000 0.221 153 P C 1.251 178.558 177.300 0.012 0.000 1.145 153 P CA 1.531 64.629 63.100 -0.003 0.000 0.795 153 P CB 0.050 31.746 31.700 -0.007 0.000 0.775 154 A N -1.032 121.787 122.820 -0.002 0.000 1.878 154 A HA -0.063 4.259 4.320 0.003 0.000 0.213 154 A C 2.120 179.721 177.584 0.029 0.000 1.192 154 A CA 1.151 53.194 52.037 0.010 0.000 0.619 154 A CB -1.245 17.754 19.000 -0.001 0.000 0.837 154 A HN 0.045 nan 8.150 nan 0.000 0.446 155 M N -0.395 119.222 119.600 0.028 0.000 2.202 155 M HA -0.141 4.340 4.480 0.003 0.000 0.262 155 M C 2.057 178.441 176.300 0.140 0.000 1.063 155 M CA 1.193 56.543 55.300 0.084 0.000 1.097 155 M CB -0.508 32.150 32.600 0.097 0.000 1.382 155 M HN 0.258 nan 8.290 nan 0.000 0.413 156 V N 0.790 120.790 119.914 0.144 0.000 2.261 156 V HA -0.268 3.854 4.120 0.003 0.000 0.246 156 V C 2.214 178.359 176.094 0.085 0.000 1.047 156 V CA 1.865 64.253 62.300 0.148 0.000 1.015 156 V CB -0.811 31.094 31.823 0.136 0.000 0.642 156 V HN 0.533 nan 8.190 nan 0.000 0.446 157 N N 0.123 118.860 118.700 0.062 0.000 2.289 157 N HA -0.164 4.577 4.740 0.003 0.000 0.184 157 N C 1.712 177.246 175.510 0.040 0.000 1.016 157 N CA 1.225 54.301 53.050 0.042 0.000 0.872 157 N CB -0.061 38.445 38.487 0.032 0.000 0.973 157 N HN 0.602 nan 8.380 nan 0.000 0.433 158 E N -0.848 119.381 120.200 0.048 0.000 2.502 158 E HA 0.086 4.438 4.350 0.003 0.000 0.194 158 E C 0.768 177.395 176.600 0.044 0.000 1.062 158 E CA 0.294 56.719 56.400 0.042 0.000 0.867 158 E CB -0.048 29.678 29.700 0.043 0.000 0.888 158 E HN 0.442 nan 8.360 nan 0.000 0.510 159 G N 1.455 110.286 108.800 0.051 0.000 2.162 159 G HA2 -0.342 3.620 3.960 0.003 0.000 0.260 159 G HA3 -0.342 3.620 3.960 0.003 0.000 0.260 159 G C 1.054 175.983 174.900 0.047 0.000 0.976 159 G CA 0.934 46.058 45.100 0.041 0.000 0.655 159 G HN 0.416 nan 8.290 nan 0.000 0.533 160 T N -3.304 111.297 114.554 0.079 0.000 3.069 160 T HA 0.602 4.954 4.350 0.003 0.000 0.252 160 T C 0.242 175.042 174.700 0.167 0.000 1.053 160 T CA 0.401 62.559 62.100 0.098 0.000 0.964 160 T CB 0.427 69.352 68.868 0.096 0.000 1.005 160 T HN 0.772 nan 8.240 nan 0.000 0.532 161 F N 1.619 121.579 119.950 0.017 0.000 2.591 161 F HA 0.549 5.077 4.527 0.003 0.000 0.309 161 F C -0.920 174.893 175.800 0.021 0.000 1.098 161 F CA -1.409 56.604 58.000 0.021 0.000 0.937 161 F CB 1.560 40.573 39.000 0.021 0.000 1.250 161 F HN -0.297 nan 8.300 nan 0.000 0.447 162 R N 3.619 123.888 120.500 -0.384 0.000 2.370 162 R HA 0.335 4.677 4.340 0.003 0.000 0.309 162 R C 0.789 177.095 176.300 0.011 0.000 1.059 162 R CA 0.579 56.576 56.100 -0.173 0.000 0.981 162 R CB 0.929 31.070 30.300 -0.264 0.000 0.972 162 R HN 0.895 nan 8.270 nan 0.000 0.437 163 A N 3.851 126.703 122.820 0.055 0.000 1.883 163 A HA -0.259 4.063 4.320 0.003 0.000 0.217 163 A C 1.615 179.238 177.584 0.066 0.000 1.186 163 A CA 1.985 54.071 52.037 0.082 0.000 0.624 163 A CB -0.312 18.721 19.000 0.056 0.000 0.822 163 A HN 0.791 nan 8.150 nan 0.000 0.444 164 D N 0.143 120.561 120.400 0.031 0.000 2.149 164 D HA -0.184 4.458 4.640 0.003 0.000 0.198 164 D C 1.705 178.025 176.300 0.033 0.000 0.990 164 D CA 1.540 55.555 54.000 0.024 0.000 0.839 164 D CB -0.793 40.011 40.800 0.006 0.000 0.948 164 D HN 0.370 nan 8.370 nan 0.000 0.460 165 L N -0.438 120.794 121.223 0.016 0.000 2.056 165 L HA 0.031 4.372 4.340 0.003 0.000 0.207 165 L C 2.223 179.182 176.870 0.148 0.000 1.078 165 L CA 1.202 56.066 54.840 0.041 0.000 0.749 165 L CB -0.887 41.129 42.059 -0.072 0.000 0.901 165 L HN 0.113 nan 8.230 nan 0.000 0.433 166 L N -0.290 121.067 121.223 0.224 0.000 2.093 166 L HA -0.161 4.181 4.340 0.003 0.000 0.208 166 L C 1.960 178.911 176.870 0.136 0.000 1.085 166 L CA 1.666 56.654 54.840 0.247 0.000 0.755 166 L CB -0.972 41.243 42.059 0.259 0.000 0.904 166 L HN 0.312 nan 8.230 nan 0.000 0.435 167 D N -0.926 119.535 120.400 0.102 0.000 2.263 167 D HA -0.182 4.459 4.640 0.003 0.000 0.208 167 D C 2.144 178.488 176.300 0.074 0.000 0.971 167 D CA 0.802 54.844 54.000 0.071 0.000 0.867 167 D CB 0.170 41.001 40.800 0.050 0.000 0.929 167 D HN 0.215 nan 8.370 nan 0.000 0.492 168 R N -0.260 120.291 120.500 0.085 0.000 2.287 168 R HA 0.155 4.497 4.340 0.003 0.000 0.197 168 R C 1.759 178.133 176.300 0.123 0.000 0.900 168 R CA 0.104 56.257 56.100 0.087 0.000 1.052 168 R CB -0.420 29.912 30.300 0.053 0.000 1.117 168 R HN 0.104 nan 8.270 nan 0.000 0.568 169 L N 0.166 121.472 121.223 0.138 0.000 2.131 169 L HA 0.385 4.726 4.340 0.003 0.000 0.206 169 L C 0.687 177.659 176.870 0.169 0.000 1.087 169 L CA 1.535 56.471 54.840 0.160 0.000 0.767 169 L CB -0.379 41.793 42.059 0.187 0.000 0.917 169 L HN 0.101 nan 8.230 nan 0.000 0.441 170 A N -0.512 122.393 122.820 0.141 0.000 3.063 170 A HA 0.100 4.421 4.320 0.003 0.000 0.263 170 A C 1.066 178.713 177.584 0.105 0.000 1.736 170 A CA -0.328 51.775 52.037 0.109 0.000 1.408 170 A CB -1.520 17.516 19.000 0.060 0.000 1.108 170 A HN 0.542 nan 8.150 nan 0.000 0.621 171 F N 1.042 121.021 119.950 0.047 0.000 2.095 171 F HA -0.045 4.484 4.527 0.002 0.000 0.298 171 F C 0.429 176.249 175.800 0.033 0.000 1.104 171 F CA 1.951 59.973 58.000 0.038 0.000 1.232 171 F CB 0.260 39.285 39.000 0.041 0.000 0.987 171 F HN 0.420 nan 8.300 nan 0.000 0.475 172 D N -1.167 119.184 120.400 -0.083 0.000 2.583 172 D HA 0.408 5.050 4.640 0.003 0.000 0.248 172 D C -1.616 174.688 176.300 0.007 0.000 1.209 172 D CA -0.298 53.616 54.000 -0.143 0.000 0.848 172 D CB 2.651 43.344 40.800 -0.179 0.000 1.431 172 D HN -0.196 nan 8.370 nan 0.000 0.436 173 V N 1.458 121.364 119.914 -0.015 0.000 2.540 173 V HA 0.448 4.570 4.120 0.003 0.000 0.302 173 V C -0.201 175.903 176.094 0.017 0.000 1.035 173 V CA -0.786 61.522 62.300 0.013 0.000 0.873 173 V CB 1.880 33.701 31.823 -0.004 0.000 0.992 173 V HN 0.375 nan 8.190 nan 0.000 0.428 174 V N 5.214 125.150 119.914 0.036 0.000 2.350 174 V HA 0.372 4.494 4.120 0.003 0.000 0.276 174 V C -0.094 176.019 176.094 0.033 0.000 1.028 174 V CA -0.518 61.801 62.300 0.031 0.000 0.860 174 V CB 1.329 33.176 31.823 0.040 0.000 0.990 174 V HN 0.928 nan 8.190 nan 0.000 0.453 175 Q N 5.039 124.853 119.800 0.025 0.000 2.398 175 Q HA 0.493 4.835 4.340 0.003 0.000 0.251 175 Q C -0.805 175.222 176.000 0.044 0.000 0.999 175 Q CA -0.282 55.539 55.803 0.030 0.000 0.874 175 Q CB 1.870 30.619 28.738 0.019 0.000 1.215 175 Q HN 0.631 nan 8.270 nan 0.000 0.470 176 L N 5.881 127.140 121.223 0.060 0.000 2.313 176 L HA 0.312 4.653 4.340 0.003 0.000 0.282 176 L C -1.851 175.067 176.870 0.081 0.000 1.092 176 L CA -1.882 53.011 54.840 0.089 0.000 0.831 176 L CB 0.660 42.778 42.059 0.098 0.000 1.159 176 L HN 0.327 nan 8.230 nan 0.000 0.442 177 P HA 0.169 nan 4.420 nan 0.000 0.271 177 P C -2.587 174.743 177.300 0.050 0.000 1.216 177 P CA -1.260 61.880 63.100 0.066 0.000 0.776 177 P CB 0.122 31.866 31.700 0.074 0.000 0.881 178 P HA 0.021 nan 4.420 nan 0.000 0.272 178 P C 1.003 178.315 177.300 0.020 0.000 1.230 178 P CA -0.426 62.694 63.100 0.033 0.000 0.788 178 P CB 0.692 32.413 31.700 0.035 0.000 0.949 179 L N 2.313 123.544 121.223 0.013 0.000 2.079 179 L HA -0.163 4.178 4.340 0.003 0.000 0.210 179 L C 2.662 179.549 176.870 0.029 0.000 1.081 179 L CA 1.847 56.671 54.840 -0.028 0.000 0.752 179 L CB -1.151 40.847 42.059 -0.101 0.000 0.896 179 L HN 0.420 nan 8.230 nan 0.000 0.433 180 R N -0.839 119.715 120.500 0.090 0.000 2.237 180 R HA -0.107 4.234 4.340 0.003 0.000 0.219 180 R C 1.303 177.632 176.300 0.049 0.000 1.080 180 R CA 1.502 57.661 56.100 0.098 0.000 0.995 180 R CB -0.537 29.810 30.300 0.079 0.000 0.875 180 R HN 0.458 nan 8.270 nan 0.000 0.462 181 E N 0.643 120.862 120.200 0.033 0.000 2.481 181 E HA 0.108 4.459 4.350 0.003 0.000 0.198 181 E C 0.057 176.669 176.600 0.019 0.000 1.027 181 E CA -0.092 56.323 56.400 0.025 0.000 0.900 181 E CB 0.603 30.319 29.700 0.026 0.000 0.993 181 E HN 0.311 nan 8.360 nan 0.000 0.482 182 R N 0.078 120.580 120.500 0.004 0.000 2.903 182 R HA 0.147 4.489 4.340 0.003 0.000 0.363 182 R C 1.200 177.481 176.300 -0.031 0.000 1.161 182 R CA 0.185 56.274 56.100 -0.019 0.000 1.109 182 R CB 0.387 30.648 30.300 -0.065 0.000 1.399 182 R HN 0.057 nan 8.270 nan 0.000 0.587 183 E N 1.206 121.404 120.200 -0.003 0.000 2.118 183 E HA -0.207 4.145 4.350 0.003 0.000 0.195 183 E C 1.785 178.377 176.600 -0.013 0.000 0.992 183 E CA 1.900 58.303 56.400 0.006 0.000 0.804 183 E CB -0.360 29.356 29.700 0.028 0.000 0.741 183 E HN 0.483 nan 8.360 nan 0.000 0.458 184 S N 0.769 116.460 115.700 -0.016 0.000 2.419 184 S HA -0.187 4.285 4.470 0.003 0.000 0.235 184 S C 1.345 175.913 174.600 -0.054 0.000 1.019 184 S CA 1.410 59.595 58.200 -0.024 0.000 0.982 184 S CB -0.085 63.106 63.200 -0.015 0.000 0.789 184 S HN 0.546 nan 8.310 nan 0.000 0.490 185 D N 1.052 121.401 120.400 -0.086 0.000 2.333 185 D HA 0.272 4.913 4.640 0.003 0.000 0.208 185 D C 1.696 177.896 176.300 -0.165 0.000 0.984 185 D CA 0.190 54.106 54.000 -0.141 0.000 0.873 185 D CB -0.210 40.468 40.800 -0.202 0.000 0.935 185 D HN 0.429 nan 8.370 nan 0.000 0.521 186 I N 0.497 120.984 120.570 -0.139 0.000 2.179 186 I HA -0.259 3.912 4.170 0.003 0.000 0.242 186 I C 2.156 178.178 176.117 -0.159 0.000 1.088 186 I CA 0.878 62.072 61.300 -0.177 0.000 1.357 186 I CB -0.052 37.886 38.000 -0.103 0.000 1.051 186 I HN -0.020 nan 8.210 nan 0.000 0.409 187 M N -0.162 119.375 119.600 -0.104 0.000 2.254 187 M HA -0.135 4.347 4.480 0.003 0.000 0.265 187 M C 2.331 178.602 176.300 -0.049 0.000 1.066 187 M CA 1.516 56.765 55.300 -0.084 0.000 1.123 187 M CB -1.166 31.415 32.600 -0.032 0.000 1.388 187 M HN 0.296 nan 8.290 nan 0.000 0.425 188 L N -0.091 121.086 121.223 -0.076 0.000 2.017 188 L HA -0.235 4.107 4.340 0.003 0.000 0.208 188 L C 2.272 179.044 176.870 -0.163 0.000 1.073 188 L CA 1.405 56.193 54.840 -0.088 0.000 0.745 188 L CB -0.124 41.868 42.059 -0.112 0.000 0.894 188 L HN 0.217 nan 8.230 nan 0.000 0.432 189 M N -0.572 118.870 119.600 -0.264 0.000 2.156 189 M HA -0.123 4.358 4.480 0.003 0.000 0.264 189 M C 2.448 178.504 176.300 -0.408 0.000 1.067 189 M CA 1.510 56.526 55.300 -0.474 0.000 1.131 189 M CB -0.521 31.793 32.600 -0.478 0.000 1.368 189 M HN 0.450 nan 8.290 nan 0.000 0.416 190 A N 0.293 123.019 122.820 -0.157 0.000 1.908 190 A HA -0.226 4.095 4.320 0.003 0.000 0.218 190 A C 1.955 179.630 177.584 0.152 0.000 1.181 190 A CA 2.209 54.262 52.037 0.027 0.000 0.627 190 A CB -0.681 18.237 19.000 -0.137 0.000 0.818 190 A HN 0.466 nan 8.150 nan 0.000 0.445 191 E N -1.308 118.981 120.200 0.148 0.000 2.072 191 E HA -0.201 4.151 4.350 0.003 0.000 0.191 191 E C 1.755 178.290 176.600 -0.109 0.000 0.985 191 E CA 1.543 57.999 56.400 0.093 0.000 0.801 191 E CB -0.499 29.299 29.700 0.163 0.000 0.750 191 E HN 0.683 nan 8.360 nan 0.000 0.452 192 Y N -0.282 119.879 120.300 -0.231 0.000 2.145 192 Y HA -0.200 4.352 4.550 0.002 0.000 0.286 192 Y C 1.758 177.548 175.900 -0.183 0.000 1.145 192 Y CA 2.092 60.034 58.100 -0.265 0.000 1.148 192 Y CB -0.368 37.846 38.460 -0.409 0.000 0.981 192 Y HN 0.102 nan 8.280 nan 0.000 0.507 193 F N -0.545 119.418 119.950 0.021 0.000 2.234 193 F HA -0.162 4.367 4.527 0.003 0.000 0.299 193 F C 2.526 178.215 175.800 -0.185 0.000 1.087 193 F CA 0.310 58.275 58.000 -0.059 0.000 1.340 193 F CB -0.436 38.570 39.000 0.009 0.000 1.031 193 F HN 0.179 nan 8.300 nan 0.000 0.500 194 A N 0.697 123.444 122.820 -0.122 0.000 1.898 194 A HA -0.116 4.206 4.320 0.003 0.000 0.216 194 A C 2.090 179.406 177.584 -0.447 0.000 1.181 194 A CA 1.272 53.052 52.037 -0.428 0.000 0.620 194 A CB -0.914 17.410 19.000 -1.126 0.000 0.819 194 A HN 0.369 nan 8.150 nan 0.000 0.442 195 I N -0.390 119.915 120.570 -0.442 0.000 2.226 195 I HA -0.261 3.910 4.170 0.003 0.000 0.245 195 I C 2.577 178.565 176.117 -0.215 0.000 1.100 195 I CA 1.089 62.225 61.300 -0.272 0.000 1.374 195 I CB -0.301 37.552 38.000 -0.245 0.000 1.057 195 I HN 0.257 nan 8.210 nan 0.000 0.413 196 Q N -0.216 119.423 119.800 -0.269 0.000 2.084 196 Q HA -0.218 4.124 4.340 0.003 0.000 0.202 196 Q C 2.121 178.069 176.000 -0.086 0.000 0.978 196 Q CA 1.625 57.314 55.803 -0.190 0.000 0.844 196 Q CB -0.608 28.009 28.738 -0.202 0.000 0.898 196 Q HN 0.404 nan 8.270 nan 0.000 0.426 197 M N -0.295 119.267 119.600 -0.063 0.000 2.175 197 M HA -0.090 4.391 4.480 0.003 0.000 0.264 197 M C 1.983 178.285 176.300 0.004 0.000 1.063 197 M CA 1.216 56.508 55.300 -0.014 0.000 1.119 197 M CB -0.550 32.057 32.600 0.011 0.000 1.377 197 M HN 0.228 nan 8.290 nan 0.000 0.415 198 C N 0.052 119.346 119.300 -0.010 0.000 2.429 198 C HA -0.109 4.352 4.460 0.003 0.000 0.277 198 C C 2.688 177.686 174.990 0.013 0.000 1.262 198 C CA 0.743 59.780 59.018 0.032 0.000 1.733 198 C CB -1.086 26.688 27.740 0.058 0.000 2.010 198 C HN 0.496 nan 8.230 nan 0.000 0.483 199 R N 0.908 121.399 120.500 -0.016 0.000 2.081 199 R HA -0.133 4.209 4.340 0.003 0.000 0.235 199 R C 2.010 178.306 176.300 -0.007 0.000 1.131 199 R CA 1.430 57.519 56.100 -0.017 0.000 0.960 199 R CB -1.054 29.223 30.300 -0.038 0.000 0.856 199 R HN 0.716 nan 8.270 nan 0.000 0.436 200 E N 0.995 121.191 120.200 -0.007 0.000 2.110 200 E HA -0.143 4.208 4.350 0.003 0.000 0.193 200 E C 1.660 178.267 176.600 0.013 0.000 0.988 200 E CA 1.312 57.712 56.400 -0.001 0.000 0.804 200 E CB -0.026 29.671 29.700 -0.005 0.000 0.745 200 E HN 0.502 nan 8.360 nan 0.000 0.458 201 I N -3.145 117.444 120.570 0.032 0.000 3.928 201 I HA 0.181 4.353 4.170 0.003 0.000 0.335 201 I C -0.260 175.880 176.117 0.038 0.000 1.325 201 I CA -0.328 61.002 61.300 0.050 0.000 1.107 201 I CB 0.465 38.523 38.000 0.098 0.000 1.014 201 I HN -0.132 nan 8.210 nan 0.000 0.400 202 K N 1.611 122.025 120.400 0.023 0.000 3.129 202 K HA -0.116 4.206 4.320 0.003 0.000 0.273 202 K C -0.292 176.317 176.600 0.015 0.000 1.123 202 K CA 0.498 56.793 56.287 0.014 0.000 0.800 202 K CB -2.128 30.379 32.500 0.010 0.000 1.238 202 K HN 0.538 nan 8.250 nan 0.000 0.492 203 L N 1.721 122.958 121.223 0.024 0.000 2.380 203 L HA 0.094 4.435 4.340 0.003 0.000 0.273 203 L C -0.145 176.733 176.870 0.014 0.000 1.138 203 L CA -1.436 53.417 54.840 0.021 0.000 0.832 203 L CB 0.322 42.409 42.059 0.047 0.000 1.124 203 L HN -0.068 nan 8.230 nan 0.000 0.454 204 P HA -0.058 nan 4.420 nan 0.000 0.221 204 P C -0.163 177.137 177.300 -0.000 0.000 1.150 204 P CA 0.871 63.967 63.100 -0.006 0.000 0.800 204 P CB 0.580 32.268 31.700 -0.020 0.000 0.787 205 L N -1.759 119.468 121.223 0.008 0.000 2.545 205 L HA 0.439 4.780 4.340 0.003 0.000 0.258 205 L C -1.255 175.651 176.870 0.060 0.000 0.942 205 L CA -1.270 53.581 54.840 0.019 0.000 0.855 205 L CB 1.875 43.920 42.059 -0.022 0.000 1.374 205 L HN -0.289 nan 8.230 nan 0.000 0.411 206 F N 6.972 126.880 119.950 -0.069 0.000 2.506 206 F HA 0.448 4.977 4.527 0.003 0.000 0.371 206 F C -1.363 174.373 175.800 -0.108 0.000 1.078 206 F CA -1.815 56.125 58.000 -0.100 0.000 1.195 206 F CB 0.722 39.641 39.000 -0.136 0.000 1.099 206 F HN 0.458 nan 8.300 nan 0.000 0.548 207 P HA 0.234 nan 4.420 nan 0.000 0.249 207 P C 0.234 177.044 177.300 -0.816 0.000 1.229 207 P CA 0.846 63.598 63.100 -0.580 0.000 0.788 207 P CB -0.126 31.396 31.700 -0.298 0.000 1.072 208 G N 0.220 108.018 108.800 -1.670 0.000 2.661 208 G HA2 -0.105 3.856 3.960 0.003 0.000 0.685 208 G HA3 -0.105 3.856 3.960 0.003 0.000 0.685 208 G C -1.308 173.114 174.900 -0.797 0.000 1.298 208 G CA -1.022 43.472 45.100 -1.010 0.000 0.855 208 G HN 0.076 nan 8.290 nan 0.000 0.560 209 F N 1.291 121.202 119.950 -0.066 0.000 2.458 209 F HA 0.592 5.120 4.527 0.003 0.000 0.336 209 F C 1.444 177.241 175.800 -0.005 0.000 1.114 209 F CA 0.009 58.026 58.000 0.030 0.000 0.987 209 F CB 2.196 41.278 39.000 0.136 0.000 1.130 209 F HN 0.793 nan 8.300 nan 0.000 0.458 210 T N -1.515 113.135 114.554 0.161 0.000 2.734 210 T HA 0.016 4.368 4.350 0.003 0.000 0.314 210 T C 1.071 175.838 174.700 0.111 0.000 1.057 210 T CA -0.369 61.790 62.100 0.099 0.000 1.047 210 T CB 0.950 69.856 68.868 0.062 0.000 0.991 210 T HN 0.715 nan 8.240 nan 0.000 0.540 211 E N 0.148 120.391 120.200 0.072 0.000 2.153 211 E HA -0.126 4.225 4.350 0.003 0.000 0.194 211 E C 2.319 178.950 176.600 0.051 0.000 0.988 211 E CA 1.183 57.619 56.400 0.059 0.000 0.811 211 E CB -0.191 29.534 29.700 0.042 0.000 0.746 211 E HN 0.701 nan 8.360 nan 0.000 0.466 212 R N -0.223 120.306 120.500 0.048 0.000 2.073 212 R HA -0.107 4.235 4.340 0.003 0.000 0.234 212 R C 2.186 178.514 176.300 0.047 0.000 1.134 212 R CA 1.357 57.480 56.100 0.039 0.000 0.952 212 R CB -0.428 29.892 30.300 0.032 0.000 0.850 212 R HN 0.235 nan 8.270 nan 0.000 0.433 213 A N 1.315 124.180 122.820 0.075 0.000 1.892 213 A HA -0.221 4.101 4.320 0.003 0.000 0.218 213 A C 2.220 179.816 177.584 0.020 0.000 1.188 213 A CA 1.787 53.877 52.037 0.089 0.000 0.631 213 A CB -0.513 18.620 19.000 0.222 0.000 0.822 213 A HN 0.399 nan 8.150 nan 0.000 0.447 214 R N -0.369 120.143 120.500 0.020 0.000 2.096 214 R HA -0.119 4.222 4.340 0.003 0.000 0.235 214 R C 2.158 178.464 176.300 0.011 0.000 1.127 214 R CA 1.617 57.703 56.100 -0.024 0.000 0.968 214 R CB -0.331 29.981 30.300 0.020 0.000 0.861 214 R HN 0.727 nan 8.270 nan 0.000 0.440 215 E N -0.310 119.906 120.200 0.027 0.000 2.051 215 E HA -0.150 4.202 4.350 0.003 0.000 0.192 215 E C 1.948 178.569 176.600 0.035 0.000 0.991 215 E CA 1.724 58.142 56.400 0.031 0.000 0.799 215 E CB -0.154 29.561 29.700 0.025 0.000 0.748 215 E HN 0.251 nan 8.360 nan 0.000 0.449 216 T N 1.736 116.306 114.554 0.025 0.000 2.665 216 T HA -0.170 4.182 4.350 0.003 0.000 0.268 216 T C 1.963 176.693 174.700 0.051 0.000 1.035 216 T CA 1.049 63.156 62.100 0.012 0.000 1.151 216 T CB -0.292 68.573 68.868 -0.006 0.000 0.862 216 T HN 0.072 nan 8.240 nan 0.000 0.438 217 L N 0.057 121.342 121.223 0.102 0.000 2.046 217 L HA -0.013 4.329 4.340 0.003 0.000 0.208 217 L C 2.328 179.425 176.870 0.378 0.000 1.077 217 L CA 1.151 56.161 54.840 0.285 0.000 0.747 217 L CB -0.398 41.734 42.059 0.123 0.000 0.896 217 L HN 0.249 nan 8.230 nan 0.000 0.432 218 L N -1.038 120.302 121.223 0.194 0.000 2.446 218 L HA -0.019 4.323 4.340 0.003 0.000 0.219 218 L C 1.472 178.428 176.870 0.142 0.000 1.116 218 L CA 0.378 55.325 54.840 0.180 0.000 0.844 218 L CB -0.194 41.919 42.059 0.089 0.000 0.970 218 L HN 0.239 nan 8.230 nan 0.000 0.457 219 N N -1.552 117.210 118.700 0.103 0.000 2.325 219 N HA -0.046 4.695 4.740 0.003 0.000 0.182 219 N C 0.006 175.538 175.510 0.036 0.000 1.088 219 N CA -0.028 53.056 53.050 0.056 0.000 0.879 219 N CB 0.220 38.729 38.487 0.036 0.000 0.983 219 N HN 0.115 nan 8.380 nan 0.000 0.471 220 Y N 1.074 121.267 120.300 -0.178 0.000 2.309 220 Y HA 0.380 4.931 4.550 0.002 0.000 0.327 220 Y C 1.432 177.083 175.900 -0.415 0.000 1.172 220 Y CA -0.446 57.405 58.100 -0.414 0.000 1.280 220 Y CB 0.582 38.563 38.460 -0.800 0.000 1.234 220 Y HN 0.009 nan 8.280 nan 0.000 0.512 221 R N 3.354 123.341 120.500 -0.855 0.000 2.299 221 R HA 0.001 4.343 4.340 0.003 0.000 0.197 221 R C 0.159 176.123 176.300 -0.561 0.000 0.971 221 R CA 0.415 56.177 56.100 -0.563 0.000 1.030 221 R CB -1.927 28.144 30.300 -0.382 0.000 0.932 221 R HN 0.991 nan 8.270 nan 0.000 0.477 222 W N -0.577 120.161 121.300 -0.936 0.000 6.544 222 W HA -0.156 4.505 4.660 0.002 0.000 0.423 222 W C -1.600 174.780 176.519 -0.232 0.000 1.688 222 W CA -0.291 56.811 57.345 -0.404 0.000 1.082 222 W CB -1.168 28.216 29.460 -0.127 0.000 2.917 222 W HN 0.302 nan 8.180 nan 0.000 1.481 223 P HA -0.091 nan 4.420 nan 0.000 0.223 223 P C 1.523 178.867 177.300 0.074 0.000 1.151 223 P CA 2.341 65.429 63.100 -0.020 0.000 0.787 223 P CB 0.214 31.890 31.700 -0.040 0.000 0.788 224 G N -1.596 107.296 108.800 0.154 0.000 3.233 224 G HA2 0.075 4.037 3.960 0.003 0.000 0.234 224 G HA3 0.075 4.037 3.960 0.003 0.000 0.234 224 G C 0.572 175.570 174.900 0.163 0.000 1.137 224 G CA -0.192 45.003 45.100 0.157 0.000 0.763 224 G HN 0.107 nan 8.290 nan 0.000 0.549 225 N N -0.063 118.758 118.700 0.201 0.000 1.170 225 N HA -0.272 4.469 4.740 0.003 0.000 0.121 225 N C 1.439 176.961 175.510 0.020 0.000 0.786 225 N CA 1.906 55.025 53.050 0.115 0.000 0.876 225 N CB -0.973 37.552 38.487 0.063 0.000 1.094 225 N HN 0.138 nan 8.380 nan 0.000 0.586 226 I N 1.602 122.157 120.570 -0.024 0.000 2.439 226 I HA -0.129 4.043 4.170 0.003 0.000 0.251 226 I C 2.781 178.862 176.117 -0.060 0.000 1.139 226 I CA 1.007 62.279 61.300 -0.046 0.000 1.438 226 I CB -0.304 37.691 38.000 -0.009 0.000 1.085 226 I HN 0.382 nan 8.210 nan 0.000 0.427 227 R N 1.237 121.723 120.500 -0.024 0.000 2.081 227 R HA -0.231 4.111 4.340 0.003 0.000 0.235 227 R C 2.248 178.534 176.300 -0.023 0.000 1.131 227 R CA 1.896 57.971 56.100 -0.041 0.000 0.960 227 R CB -0.162 30.145 30.300 0.011 0.000 0.856 227 R HN 0.396 nan 8.270 nan 0.000 0.436 228 E N 0.185 120.435 120.200 0.083 0.000 2.072 228 E HA -0.197 4.155 4.350 0.003 0.000 0.191 228 E C 2.056 178.779 176.600 0.204 0.000 0.985 228 E CA 0.939 57.467 56.400 0.213 0.000 0.801 228 E CB -0.070 29.880 29.700 0.416 0.000 0.750 228 E HN 0.263 nan 8.360 nan 0.000 0.452 229 L N 1.946 123.151 121.223 -0.030 0.000 2.013 229 L HA -0.240 4.101 4.340 0.003 0.000 0.212 229 L C 2.393 179.173 176.870 -0.150 0.000 1.073 229 L CA 2.234 56.867 54.840 -0.345 0.000 0.753 229 L CB -0.521 41.155 42.059 -0.639 0.000 0.890 229 L HN 0.026 nan 8.230 nan 0.000 0.432 230 K N -0.691 119.491 120.400 -0.364 0.000 2.026 230 K HA -0.248 4.073 4.320 0.003 0.000 0.208 230 K C 2.172 178.609 176.600 -0.271 0.000 1.048 230 K CA 1.936 57.793 56.287 -0.716 0.000 0.929 230 K CB -0.404 31.389 32.500 -1.177 0.000 0.713 230 K HN 0.583 nan 8.250 nan 0.000 0.439 231 N N -0.046 118.571 118.700 -0.138 0.000 2.084 231 N HA -0.152 4.590 4.740 0.003 0.000 0.190 231 N C 1.779 177.314 175.510 0.041 0.000 1.030 231 N CA 1.363 54.391 53.050 -0.037 0.000 0.849 231 N CB 0.101 38.591 38.487 0.006 0.000 1.012 231 N HN 0.025 nan 8.380 nan 0.000 0.423 232 V N 0.998 120.982 119.914 0.117 0.000 2.282 232 V HA -0.211 3.911 4.120 0.003 0.000 0.249 232 V C 2.390 178.583 176.094 0.164 0.000 1.057 232 V CA 1.341 63.748 62.300 0.178 0.000 1.032 232 V CB -0.428 31.605 31.823 0.351 0.000 0.645 232 V HN 0.182 nan 8.190 nan 0.000 0.447 233 V N -0.495 119.508 119.914 0.149 0.000 2.379 233 V HA -0.202 3.919 4.120 0.003 0.000 0.245 233 V C 2.412 178.591 176.094 0.142 0.000 1.044 233 V CA 1.843 64.253 62.300 0.183 0.000 1.036 233 V CB -0.531 31.423 31.823 0.218 0.000 0.664 233 V HN 0.607 nan 8.190 nan 0.000 0.453 234 E N -0.007 120.242 120.200 0.082 0.000 2.051 234 E HA -0.263 4.089 4.350 0.003 0.000 0.192 234 E C 2.404 179.080 176.600 0.127 0.000 0.991 234 E CA 1.369 57.811 56.400 0.069 0.000 0.799 234 E CB -0.212 29.491 29.700 0.005 0.000 0.748 234 E HN 0.461 nan 8.360 nan 0.000 0.449 235 R N 0.858 121.431 120.500 0.122 0.000 2.091 235 R HA -0.135 4.207 4.340 0.003 0.000 0.238 235 R C 2.312 178.745 176.300 0.221 0.000 1.136 235 R CA 1.845 58.053 56.100 0.180 0.000 0.959 235 R CB -0.080 30.292 30.300 0.120 0.000 0.856 235 R HN -0.013 nan 8.270 nan 0.000 0.437 236 S N 0.042 115.849 115.700 0.177 0.000 2.368 236 S HA -0.098 4.373 4.470 0.003 0.000 0.225 236 S C 1.953 176.664 174.600 0.185 0.000 1.030 236 S CA 1.299 59.601 58.200 0.171 0.000 0.999 236 S CB -0.137 63.176 63.200 0.188 0.000 0.844 236 S HN 0.169 nan 8.310 nan 0.000 0.459 237 V N 1.052 121.086 119.914 0.200 0.000 2.295 237 V HA -0.200 3.921 4.120 0.003 0.000 0.246 237 V C 2.042 178.260 176.094 0.206 0.000 1.049 237 V CA 2.003 64.429 62.300 0.210 0.000 1.024 237 V CB -0.802 31.117 31.823 0.160 0.000 0.648 237 V HN 0.609 nan 8.190 nan 0.000 0.447 238 Y N 1.400 121.759 120.300 0.099 0.000 2.128 238 Y HA -0.218 4.333 4.550 0.003 0.000 0.284 238 Y C 2.701 178.648 175.900 0.080 0.000 1.154 238 Y CA 1.706 59.849 58.100 0.072 0.000 1.149 238 Y CB -0.370 38.115 38.460 0.041 0.000 0.976 238 Y HN 0.036 nan 8.280 nan 0.000 0.505 239 R N -0.845 119.468 120.500 -0.311 0.000 2.096 239 R HA -0.207 4.135 4.340 0.003 0.000 0.235 239 R C 2.165 178.378 176.300 -0.145 0.000 1.127 239 R CA 1.709 57.603 56.100 -0.343 0.000 0.968 239 R CB -0.954 29.302 30.300 -0.073 0.000 0.861 239 R HN 0.526 nan 8.270 nan 0.000 0.440 240 H N -0.390 118.622 119.070 -0.096 0.000 2.293 240 H HA -0.073 4.485 4.556 0.003 0.000 0.300 240 H C 1.224 176.525 175.328 -0.043 0.000 1.082 240 H CA 2.200 58.229 56.048 -0.031 0.000 1.308 240 H CB -0.358 29.426 29.762 0.036 0.000 1.375 240 H HN 0.437 nan 8.280 nan 0.000 0.495 241 G N -0.672 108.112 108.800 -0.027 0.000 2.155 241 G HA2 -0.276 3.686 3.960 0.003 0.000 0.257 241 G HA3 -0.276 3.686 3.960 0.003 0.000 0.257 241 G C 0.421 175.249 174.900 -0.120 0.000 0.983 241 G CA 1.002 46.044 45.100 -0.096 0.000 0.676 241 G HN 0.828 nan 8.290 nan 0.000 0.528 242 T N -1.883 112.564 114.554 -0.178 0.000 2.894 242 T HA 0.621 4.973 4.350 0.003 0.000 0.309 242 T C 0.823 175.484 174.700 -0.065 0.000 1.208 242 T CA 0.629 62.628 62.100 -0.168 0.000 1.016 242 T CB 1.578 70.294 68.868 -0.253 0.000 1.192 242 T HN 0.257 nan 8.240 nan 0.000 0.491 243 S N 1.574 117.223 115.700 -0.085 0.000 2.540 243 S HA 0.116 4.587 4.470 0.003 0.000 0.218 243 S C 0.963 175.457 174.600 -0.176 0.000 0.977 243 S CA -0.201 57.949 58.200 -0.084 0.000 0.918 243 S CB 0.107 63.265 63.200 -0.070 0.000 0.806 243 S HN 0.672 nan 8.310 nan 0.000 0.496 244 D N 0.681 120.900 120.400 -0.302 0.000 2.277 244 D HA 0.080 4.722 4.640 0.003 0.000 0.208 244 D C -0.279 175.548 176.300 -0.789 0.000 0.962 244 D CA 1.022 54.661 54.000 -0.602 0.000 0.865 244 D CB 0.224 40.519 40.800 -0.841 0.000 0.939 244 D HN 0.428 nan 8.370 nan 0.000 0.510 245 Y N -0.859 119.446 120.300 0.009 0.000 2.534 245 Y HA 0.335 4.886 4.550 0.003 0.000 0.345 245 Y C -2.194 173.767 175.900 0.102 0.000 1.031 245 Y CA -2.651 55.477 58.100 0.047 0.000 1.022 245 Y CB 1.871 40.376 38.460 0.075 0.000 1.292 245 Y HN -0.278 nan 8.280 nan 0.000 0.459 246 P HA 0.020 nan 4.420 nan 0.000 0.269 246 P C -0.548 176.633 177.300 -0.198 0.000 1.209 246 P CA -0.172 62.869 63.100 -0.099 0.000 0.776 246 P CB 1.261 32.910 31.700 -0.084 0.000 0.876 247 L N 2.267 123.207 121.223 -0.472 0.000 2.418 247 L HA 0.034 4.375 4.340 0.003 0.000 0.274 247 L C 0.945 177.729 176.870 -0.144 0.000 1.135 247 L CA 0.410 54.885 54.840 -0.608 0.000 0.870 247 L CB 0.117 41.952 42.059 -0.372 0.000 1.154 247 L HN 0.329 nan 8.230 nan 0.000 0.462 248 D N 1.775 122.116 120.400 -0.099 0.000 2.463 248 D HA -0.002 4.639 4.640 0.003 0.000 0.237 248 D C -0.203 176.126 176.300 0.049 0.000 1.013 248 D CA 0.258 54.271 54.000 0.021 0.000 0.910 248 D CB 0.518 41.334 40.800 0.026 0.000 1.080 248 D HN 0.523 nan 8.370 nan 0.000 0.498 249 D N 0.705 121.132 120.400 0.045 0.000 2.443 249 D HA 0.165 4.806 4.640 0.003 0.000 0.221 249 D C -0.722 175.623 176.300 0.075 0.000 1.097 249 D CA -0.450 53.583 54.000 0.055 0.000 0.865 249 D CB 0.390 41.223 40.800 0.054 0.000 1.034 249 D HN -0.008 nan 8.370 nan 0.000 0.511 250 I N 5.104 125.717 120.570 0.072 0.000 2.337 250 I HA 0.152 4.324 4.170 0.003 0.000 0.291 250 I C 0.214 176.350 176.117 0.032 0.000 1.046 250 I CA -0.608 60.743 61.300 0.085 0.000 1.324 250 I CB 0.996 39.043 38.000 0.079 0.000 1.409 250 I HN 0.339 nan 8.210 nan 0.000 0.494 251 I N 7.946 128.544 120.570 0.048 0.000 2.224 251 I HA 0.151 4.322 4.170 0.003 0.000 0.293 251 I C 1.518 177.627 176.117 -0.013 0.000 1.155 251 I CA 0.049 61.359 61.300 0.015 0.000 1.297 251 I CB 0.185 38.209 38.000 0.040 0.000 1.487 251 I HN 0.544 nan 8.210 nan 0.000 0.564 252 I N 2.251 122.757 120.570 -0.106 0.000 2.226 252 I HA -0.174 3.998 4.170 0.003 0.000 0.245 252 I C 0.737 176.788 176.117 -0.110 0.000 1.100 252 I CA 1.459 62.626 61.300 -0.223 0.000 1.374 252 I CB 0.093 37.743 38.000 -0.582 0.000 1.057 252 I HN 0.450 nan 8.210 nan 0.000 0.413 253 D N 0.632 120.997 120.400 -0.057 0.000 2.454 253 D HA 0.177 4.818 4.640 0.003 0.000 0.247 253 D C -1.809 174.515 176.300 0.040 0.000 1.129 253 D CA -2.267 51.757 54.000 0.039 0.000 0.877 253 D CB 1.441 42.263 40.800 0.037 0.000 1.082 253 D HN -0.027 nan 8.370 nan 0.000 0.537 254 P HA 0.012 nan 4.420 nan 0.000 0.237 254 P C 1.038 178.201 177.300 -0.228 0.000 1.178 254 P CA 0.224 63.242 63.100 -0.138 0.000 0.766 254 P CB 0.019 31.571 31.700 -0.246 0.000 0.876 255 F N 0.509 120.463 119.950 0.007 0.000 2.780 255 F HA 0.130 4.659 4.527 0.003 0.000 0.299 255 F C 2.276 178.078 175.800 0.003 0.000 1.146 255 F CA 0.685 58.689 58.000 0.007 0.000 1.428 255 F CB -0.253 38.751 39.000 0.007 0.000 1.115 255 F HN -0.143 nan 8.300 nan 0.000 0.583 256 K N 0.166 120.644 120.400 0.129 0.000 2.044 256 K HA 0.142 4.463 4.320 0.003 0.000 0.204 256 K C 2.320 178.943 176.600 0.039 0.000 1.045 256 K CA 1.543 57.873 56.287 0.072 0.000 0.951 256 K CB -0.022 32.504 32.500 0.043 0.000 0.738 256 K HN 0.185 nan 8.250 nan 0.000 0.443 257 R N -0.178 120.332 120.500 0.017 0.000 2.834 257 R HA 0.278 4.619 4.340 0.003 0.000 0.129 257 R C 0.741 177.034 176.300 -0.012 0.000 0.870 257 R CA 0.851 56.952 56.100 0.003 0.000 1.989 257 R CB 0.198 30.501 30.300 0.005 0.000 1.647 257 R HN 0.270 nan 8.270 nan 0.000 0.512 258 R N 0.000 120.494 120.500 -0.011 0.000 2.786 258 R HA 0.000 4.342 4.340 0.003 0.000 0.208 258 R CA 0.000 nan 56.100 nan 0.000 0.921 258 R CB 0.000 nan 30.300 nan 0.000 0.687 258 R HN 0.000 nan 8.270 nan 0.000 0.535