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 2z50_1_B DATA FIRST_RESID 4 DATA SEQUENCE NKMEAKIDEL INNDPVWSSQ NESLISKPYN HILLXXXXXX XXXXXXQINR DATA SEQUENCE VMNLPKDQLA IVSQIVELLH NSSLLIDDIE DNAPLRRGQT TSHLIFGVPS DATA SEQUENCE TINTANYMYF RAMQLVSQLT TKEPLYHNLI TIFNEELINL HRGQGLDIYW DATA SEQUENCE RDFLPEIIPT QEMYLNMVMN KTGGLFRLTL RLMEALSPSX XXXXSLVPFI DATA SEQUENCE NLLGIIYQIR DDYLNLKDFQ XXXXXXFAED ITEGKLSFPI VHALNFTKTK DATA SEQUENCE GQTEQHNEIL RILLLRTSDK DIKLKLIQIL EFDTNSLAYT KNFINQLVNM DATA SEQUENCE IKN 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.510 175.510 -0.000 0.000 1.280 4 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 4 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 5 K N 0.505 120.904 120.400 -0.001 0.000 2.155 5 K HA 0.201 4.522 4.320 0.001 0.000 0.203 5 K C 1.552 178.151 176.600 -0.000 0.000 1.052 5 K CA 1.180 57.467 56.287 -0.001 0.000 0.948 5 K CB -0.216 32.283 32.500 -0.001 0.000 0.728 5 K HN 0.597 nan 8.250 nan 0.000 0.448 6 M N 0.684 120.284 119.600 -0.000 0.000 2.086 6 M HA -0.186 4.294 4.480 0.001 0.000 0.261 6 M C 1.392 177.692 176.300 0.000 0.000 1.067 6 M CA 1.887 57.187 55.300 -0.000 0.000 1.116 6 M CB -0.362 32.238 32.600 -0.000 0.000 1.348 6 M HN 0.214 nan 8.290 nan 0.000 0.407 7 E N 0.108 120.308 120.200 -0.000 0.000 2.130 7 E HA -0.197 4.154 4.350 0.001 0.000 0.196 7 E C 1.932 178.532 176.600 0.000 0.000 0.998 7 E CA 1.399 57.799 56.400 -0.000 0.000 0.806 7 E CB -0.211 29.489 29.700 -0.000 0.000 0.738 7 E HN 0.659 nan 8.360 nan 0.000 0.459 8 A N 1.579 124.399 122.820 0.000 0.000 1.898 8 A HA -0.185 4.135 4.320 0.001 0.000 0.216 8 A C 1.980 179.564 177.584 0.001 0.000 1.181 8 A CA 1.159 53.196 52.037 0.000 0.000 0.620 8 A CB -0.133 18.867 19.000 -0.000 0.000 0.819 8 A HN -0.025 nan 8.150 nan 0.000 0.442 9 K N -0.138 120.262 120.400 0.001 0.000 2.025 9 K HA -0.035 4.285 4.320 0.001 0.000 0.207 9 K C 1.848 178.449 176.600 0.002 0.000 1.049 9 K CA 0.955 57.243 56.287 0.001 0.000 0.933 9 K CB -0.583 31.918 32.500 0.001 0.000 0.714 9 K HN 0.427 nan 8.250 nan 0.000 0.438 10 I N 1.649 122.220 120.570 0.002 0.000 2.286 10 I HA -0.245 3.925 4.170 0.001 0.000 0.248 10 I C 1.906 178.024 176.117 0.002 0.000 1.115 10 I CA 1.423 62.724 61.300 0.002 0.000 1.392 10 I CB -1.005 36.996 38.000 0.001 0.000 1.065 10 I HN 0.187 nan 8.210 nan 0.000 0.418 11 D N 0.482 120.882 120.400 0.001 0.000 2.117 11 D HA -0.234 4.406 4.640 0.001 0.000 0.197 11 D C 2.231 178.532 176.300 0.002 0.000 0.987 11 D CA 1.240 55.241 54.000 0.001 0.000 0.829 11 D CB 0.155 40.956 40.800 0.000 0.000 0.961 11 D HN 0.361 nan 8.370 nan 0.000 0.460 12 E N -0.493 119.708 120.200 0.002 0.000 2.072 12 E HA -0.172 4.178 4.350 0.001 0.000 0.191 12 E C 2.108 178.711 176.600 0.005 0.000 0.985 12 E CA 0.519 56.921 56.400 0.003 0.000 0.801 12 E CB -0.140 29.561 29.700 0.003 0.000 0.750 12 E HN 0.231 nan 8.360 nan 0.000 0.452 13 L N 1.518 122.744 121.223 0.005 0.000 1.990 13 L HA -0.188 4.153 4.340 0.001 0.000 0.213 13 L C 2.428 179.302 176.870 0.006 0.000 1.072 13 L CA 2.034 56.879 54.840 0.007 0.000 0.755 13 L CB -0.455 41.608 42.059 0.007 0.000 0.889 13 L HN 0.454 nan 8.230 nan 0.000 0.432 14 I N -3.671 116.902 120.570 0.004 0.000 3.001 14 I HA -0.074 4.097 4.170 0.001 0.000 0.268 14 I C 1.228 177.346 176.117 0.001 0.000 1.267 14 I CA 1.039 62.340 61.300 0.002 0.000 1.472 14 I CB -0.563 37.437 38.000 0.000 0.000 1.089 14 I HN 0.287 nan 8.210 nan 0.000 0.468 15 N N 1.503 120.204 118.700 0.002 0.000 2.236 15 N HA 0.164 4.904 4.740 0.001 0.000 0.196 15 N C -0.228 175.283 175.510 0.002 0.000 1.114 15 N CA 0.084 53.135 53.050 0.001 0.000 0.859 15 N CB 0.225 38.712 38.487 0.001 0.000 0.982 15 N HN 0.461 nan 8.380 nan 0.000 0.493 16 N N 0.480 119.183 118.700 0.005 0.000 2.457 16 N HA 0.195 4.935 4.740 0.001 0.000 0.290 16 N C -0.751 174.765 175.510 0.010 0.000 1.232 16 N CA -0.385 52.670 53.050 0.008 0.000 0.852 16 N CB 1.382 39.876 38.487 0.011 0.000 1.313 16 N HN -0.098 nan 8.380 nan 0.000 0.522 17 D N 0.796 121.204 120.400 0.013 0.000 2.360 17 D HA 0.244 4.884 4.640 0.001 0.000 0.242 17 D C -1.870 174.444 176.300 0.025 0.000 1.184 17 D CA -0.522 53.486 54.000 0.014 0.000 0.930 17 D CB -0.010 40.800 40.800 0.017 0.000 1.161 17 D HN 0.242 nan 8.370 nan 0.000 0.447 18 P HA 0.033 nan 4.420 nan 0.000 0.268 18 P C -0.501 176.850 177.300 0.086 0.000 1.205 18 P CA -0.242 62.883 63.100 0.043 0.000 0.771 18 P CB 0.411 32.125 31.700 0.023 0.000 0.858 19 V N 4.228 124.201 119.914 0.099 0.000 2.508 19 V HA 0.168 4.289 4.120 0.001 0.000 0.281 19 V C 0.024 176.261 176.094 0.239 0.000 1.041 19 V CA -0.012 62.361 62.300 0.121 0.000 1.016 19 V CB 0.253 32.117 31.823 0.068 0.000 0.984 19 V HN 0.639 nan 8.190 nan 0.000 0.478 20 W N 5.464 126.758 121.300 -0.011 0.000 3.036 20 W HA 0.474 5.134 4.660 0.000 0.000 0.337 20 W C -0.079 176.435 176.519 -0.007 0.000 1.055 20 W CA -0.626 56.711 57.345 -0.014 0.000 1.248 20 W CB 2.284 31.738 29.460 -0.010 0.000 1.335 20 W HN 0.698 nan 8.180 nan 0.000 0.446 21 S N 1.597 117.013 115.700 -0.472 0.000 2.713 21 S HA 0.321 4.791 4.470 0.001 0.000 0.283 21 S C 1.113 175.472 174.600 -0.403 0.000 1.161 21 S CA 0.098 58.095 58.200 -0.339 0.000 0.999 21 S CB 1.697 64.736 63.200 -0.268 0.000 1.039 21 S HN 0.481 nan 8.310 nan 0.000 0.548 22 S N 0.141 115.725 115.700 -0.193 0.000 2.461 22 S HA -0.090 4.381 4.470 0.001 0.000 0.228 22 S C 1.436 175.941 174.600 -0.158 0.000 1.005 22 S CA 0.450 58.576 58.200 -0.123 0.000 0.942 22 S CB -0.565 62.609 63.200 -0.044 0.000 0.776 22 S HN 0.655 nan 8.310 nan 0.000 0.514 23 Q N 2.077 121.758 119.800 -0.200 0.000 2.123 23 Q HA 0.174 4.514 4.340 0.001 0.000 0.199 23 Q C 1.903 177.738 176.000 -0.275 0.000 0.966 23 Q CA 1.136 56.831 55.803 -0.181 0.000 0.845 23 Q CB -0.609 28.039 28.738 -0.149 0.000 0.907 23 Q HN 0.501 nan 8.270 nan 0.000 0.439 24 N N 0.528 118.921 118.700 -0.512 0.000 2.120 24 N HA -0.178 4.562 4.740 0.001 0.000 0.188 24 N C 1.642 176.821 175.510 -0.551 0.000 1.024 24 N CA 1.275 53.850 53.050 -0.791 0.000 0.852 24 N CB -0.183 37.221 38.487 -1.805 0.000 1.003 24 N HN 0.282 nan 8.380 nan 0.000 0.424 25 E N 0.816 120.765 120.200 -0.418 0.000 2.118 25 E HA -0.036 4.315 4.350 0.001 0.000 0.195 25 E C 1.624 178.270 176.600 0.076 0.000 0.992 25 E CA 1.229 57.697 56.400 0.113 0.000 0.804 25 E CB -0.114 29.719 29.700 0.222 0.000 0.741 25 E HN 0.170 nan 8.360 nan 0.000 0.458 26 S N -0.135 115.554 115.700 -0.017 0.000 2.406 26 S HA -0.003 4.467 4.470 0.001 0.000 0.228 26 S C 1.833 176.427 174.600 -0.010 0.000 1.020 26 S CA 0.619 58.822 58.200 0.005 0.000 0.965 26 S CB -0.166 63.027 63.200 -0.012 0.000 0.798 26 S HN 0.251 nan 8.310 nan 0.000 0.488 27 L N 1.090 122.287 121.223 -0.043 0.000 2.017 27 L HA -0.090 4.251 4.340 0.001 0.000 0.208 27 L C 2.045 178.901 176.870 -0.024 0.000 1.073 27 L CA 0.948 55.766 54.840 -0.036 0.000 0.745 27 L CB -0.475 41.552 42.059 -0.052 0.000 0.894 27 L HN 0.297 nan 8.230 nan 0.000 0.432 28 I N -0.484 120.098 120.570 0.020 0.000 2.454 28 I HA -0.200 3.970 4.170 0.001 0.000 0.254 28 I C 2.291 178.423 176.117 0.024 0.000 1.156 28 I CA 1.285 62.598 61.300 0.021 0.000 1.433 28 I CB -1.010 37.016 38.000 0.043 0.000 1.082 28 I HN 0.161 nan 8.210 nan 0.000 0.432 29 S N -0.053 115.679 115.700 0.055 0.000 2.593 29 S HA 0.038 4.508 4.470 0.001 0.000 0.217 29 S C 1.738 176.335 174.600 -0.005 0.000 0.966 29 S CA -0.028 58.224 58.200 0.087 0.000 0.914 29 S CB 0.098 63.383 63.200 0.142 0.000 0.776 29 S HN 0.412 nan 8.310 nan 0.000 0.523 30 K N 1.682 121.986 120.400 -0.161 0.000 2.074 30 K HA -0.106 4.214 4.320 0.001 0.000 0.209 30 K C -1.023 175.172 176.600 -0.675 0.000 1.048 30 K CA 1.427 57.482 56.287 -0.387 0.000 0.926 30 K CB -1.009 31.177 32.500 -0.523 0.000 0.713 30 K HN 0.277 nan 8.250 nan 0.000 0.444 31 P HA -0.140 nan 4.420 nan 0.000 0.223 31 P C 0.799 178.084 177.300 -0.025 0.000 1.151 31 P CA 0.924 63.748 63.100 -0.461 0.000 0.787 31 P CB 0.047 31.614 31.700 -0.223 0.000 0.788 32 Y N 0.713 120.965 120.300 -0.080 0.000 2.231 32 Y HA -0.058 4.492 4.550 0.001 0.000 0.294 32 Y C 1.928 177.846 175.900 0.029 0.000 1.120 32 Y CA 1.382 59.482 58.100 -0.000 0.000 1.141 32 Y CB -0.774 37.692 38.460 0.009 0.000 1.022 32 Y HN -0.171 nan 8.280 nan 0.000 0.523 33 N N -0.414 118.314 118.700 0.047 0.000 2.205 33 N HA -0.242 4.498 4.740 0.001 0.000 0.186 33 N C 1.956 177.458 175.510 -0.013 0.000 1.015 33 N CA 1.582 54.630 53.050 -0.005 0.000 0.862 33 N CB -0.876 37.654 38.487 0.072 0.000 0.986 33 N HN 0.559 nan 8.380 nan 0.000 0.429 34 H N 0.460 119.514 119.070 -0.026 0.000 2.422 34 H HA -0.047 4.509 4.556 0.000 0.000 0.298 34 H C 1.915 177.232 175.328 -0.019 0.000 1.098 34 H CA 0.971 57.048 56.048 0.049 0.000 1.315 34 H CB -0.074 29.824 29.762 0.227 0.000 1.382 34 H HN 0.222 nan 8.280 nan 0.000 0.523 35 I N 0.455 120.955 120.570 -0.117 0.000 3.059 35 I HA -0.137 4.033 4.170 0.001 0.000 0.270 35 I C 1.961 177.936 176.117 -0.237 0.000 1.238 35 I CA 0.168 61.351 61.300 -0.195 0.000 1.478 35 I CB -0.011 37.905 38.000 -0.139 0.000 1.097 35 I HN 0.190 nan 8.210 nan 0.000 0.455 36 L N 0.766 121.830 121.223 -0.265 0.000 2.079 36 L HA -0.154 4.186 4.340 0.001 0.000 0.210 36 L C 1.340 178.137 176.870 -0.123 0.000 1.081 36 L CA 0.751 55.472 54.840 -0.197 0.000 0.752 36 L CB -0.734 41.224 42.059 -0.167 0.000 0.896 36 L HN 0.225 nan 8.230 nan 0.000 0.433 51 I N 1.371 121.958 120.570 0.028 0.000 2.617 51 I HA -0.016 4.155 4.170 0.001 0.000 0.256 51 I C 1.794 177.924 176.117 0.020 0.000 1.167 51 I CA 1.229 62.549 61.300 0.034 0.000 1.469 51 I CB -1.024 37.005 38.000 0.049 0.000 1.098 51 I HN 0.416 nan 8.210 nan 0.000 0.436 52 N N 1.192 119.901 118.700 0.016 0.000 2.381 52 N HA -0.141 4.599 4.740 0.001 0.000 0.182 52 N C 1.835 177.349 175.510 0.007 0.000 1.025 52 N CA 0.314 53.371 53.050 0.012 0.000 0.888 52 N CB 0.177 38.671 38.487 0.011 0.000 0.965 52 N HN 0.324 nan 8.380 nan 0.000 0.438 53 R N 0.009 120.512 120.500 0.005 0.000 2.139 53 R HA -0.118 4.222 4.340 0.001 0.000 0.243 53 R C 1.925 178.224 176.300 -0.003 0.000 1.145 53 R CA 1.135 57.235 56.100 0.001 0.000 0.976 53 R CB -0.170 30.129 30.300 -0.001 0.000 0.866 53 R HN 0.164 nan 8.270 nan 0.000 0.449 54 V N 0.266 120.178 119.914 -0.003 0.000 2.575 54 V HA -0.089 4.031 4.120 0.001 0.000 0.242 54 V C 2.091 178.184 176.094 -0.001 0.000 1.045 54 V CA 1.110 63.406 62.300 -0.007 0.000 1.065 54 V CB -0.097 31.718 31.823 -0.013 0.000 0.717 54 V HN 0.210 nan 8.190 nan 0.000 0.467 55 M N -0.567 119.036 119.600 0.005 0.000 2.388 55 M HA 0.164 4.644 4.480 0.001 0.000 0.265 55 M C 0.535 176.839 176.300 0.008 0.000 1.088 55 M CA 0.414 55.719 55.300 0.008 0.000 1.134 55 M CB -1.026 31.582 32.600 0.014 0.000 1.384 55 M HN 0.400 nan 8.290 nan 0.000 0.447 56 N N 2.070 120.774 118.700 0.007 0.000 2.696 56 N HA -0.147 4.593 4.740 0.001 0.000 0.256 56 N C -0.931 174.584 175.510 0.008 0.000 1.031 56 N CA 0.448 53.502 53.050 0.006 0.000 0.730 56 N CB -1.711 36.779 38.487 0.004 0.000 0.894 56 N HN 0.405 nan 8.380 nan 0.000 0.544 57 L N 0.947 122.176 121.223 0.010 0.000 2.350 57 L HA 0.387 4.727 4.340 0.001 0.000 0.275 57 L C -1.355 175.521 176.870 0.010 0.000 1.099 57 L CA -1.617 53.229 54.840 0.011 0.000 0.808 57 L CB 0.489 42.556 42.059 0.013 0.000 1.149 57 L HN -0.066 nan 8.230 nan 0.000 0.442 58 P HA 0.004 nan 4.420 nan 0.000 0.262 58 P C -0.014 177.292 177.300 0.010 0.000 1.199 58 P CA -0.073 63.032 63.100 0.009 0.000 0.763 58 P CB 0.706 32.411 31.700 0.009 0.000 0.790 59 K N 2.082 122.487 120.400 0.009 0.000 2.277 59 K HA -0.218 4.102 4.320 0.001 0.000 0.206 59 K C 1.259 177.865 176.600 0.010 0.000 1.044 59 K CA 1.995 58.288 56.287 0.009 0.000 0.932 59 K CB -0.189 32.316 32.500 0.008 0.000 0.726 59 K HN 0.514 nan 8.250 nan 0.000 0.473 60 D N -0.965 119.441 120.400 0.010 0.000 2.346 60 D HA -0.068 4.573 4.640 0.001 0.000 0.206 60 D C 1.684 177.991 176.300 0.012 0.000 1.001 60 D CA 0.427 54.433 54.000 0.011 0.000 0.871 60 D CB 0.255 41.060 40.800 0.009 0.000 0.943 60 D HN 0.331 nan 8.370 nan 0.000 0.518 61 Q N 0.405 120.212 119.800 0.012 0.000 2.137 61 Q HA -0.077 4.264 4.340 0.001 0.000 0.198 61 Q C 2.172 178.181 176.000 0.015 0.000 0.960 61 Q CA 0.387 56.198 55.803 0.015 0.000 0.847 61 Q CB 0.101 28.848 28.738 0.016 0.000 0.915 61 Q HN 0.094 nan 8.270 nan 0.000 0.448 62 L N 0.542 121.774 121.223 0.014 0.000 2.127 62 L HA -0.151 4.190 4.340 0.001 0.000 0.211 62 L C 2.041 178.919 176.870 0.014 0.000 1.089 62 L CA 1.983 56.831 54.840 0.013 0.000 0.757 62 L CB -0.531 41.535 42.059 0.011 0.000 0.899 62 L HN 0.212 nan 8.230 nan 0.000 0.434 63 A N -0.514 122.315 122.820 0.014 0.000 1.898 63 A HA -0.125 4.196 4.320 0.001 0.000 0.216 63 A C 2.230 179.825 177.584 0.018 0.000 1.181 63 A CA 1.810 53.856 52.037 0.016 0.000 0.620 63 A CB -0.712 18.297 19.000 0.015 0.000 0.819 63 A HN 0.474 nan 8.150 nan 0.000 0.442 64 I N -0.451 120.129 120.570 0.017 0.000 2.252 64 I HA -0.196 3.974 4.170 0.001 0.000 0.245 64 I C 2.307 178.437 176.117 0.022 0.000 1.102 64 I CA 0.976 62.286 61.300 0.018 0.000 1.385 64 I CB -0.293 37.716 38.000 0.015 0.000 1.064 64 I HN 0.137 nan 8.210 nan 0.000 0.414 65 V N 0.062 119.990 119.914 0.022 0.000 2.343 65 V HA -0.305 3.816 4.120 0.001 0.000 0.247 65 V C 2.635 178.743 176.094 0.023 0.000 1.051 65 V CA 2.247 64.563 62.300 0.026 0.000 1.036 65 V CB -0.584 31.252 31.823 0.021 0.000 0.654 65 V HN 0.503 nan 8.190 nan 0.000 0.451 66 S N -0.812 114.898 115.700 0.018 0.000 2.382 66 S HA -0.283 4.187 4.470 0.001 0.000 0.228 66 S C 2.025 176.643 174.600 0.030 0.000 1.027 66 S CA 1.957 60.166 58.200 0.015 0.000 0.991 66 S CB -0.226 62.982 63.200 0.013 0.000 0.823 66 S HN 0.703 nan 8.310 nan 0.000 0.469 67 Q N 0.097 119.917 119.800 0.035 0.000 2.119 67 Q HA 0.000 4.341 4.340 0.001 0.000 0.201 67 Q C 2.200 178.233 176.000 0.055 0.000 0.972 67 Q CA 1.653 57.483 55.803 0.046 0.000 0.847 67 Q CB -0.247 28.511 28.738 0.034 0.000 0.903 67 Q HN 0.606 nan 8.270 nan 0.000 0.433 68 I N -0.181 120.420 120.570 0.052 0.000 2.142 68 I HA -0.271 3.900 4.170 0.001 0.000 0.240 68 I C 2.177 178.347 176.117 0.089 0.000 1.078 68 I CA 0.951 62.298 61.300 0.078 0.000 1.343 68 I CB -0.281 37.773 38.000 0.089 0.000 1.046 68 I HN 0.053 nan 8.210 nan 0.000 0.405 69 V N 0.607 120.556 119.914 0.058 0.000 2.343 69 V HA -0.240 3.880 4.120 0.001 0.000 0.247 69 V C 2.496 178.633 176.094 0.072 0.000 1.051 69 V CA 1.710 64.030 62.300 0.033 0.000 1.036 69 V CB -0.633 31.176 31.823 -0.024 0.000 0.654 69 V HN 0.402 nan 8.190 nan 0.000 0.451 70 E N -0.085 120.167 120.200 0.087 0.000 2.072 70 E HA -0.144 4.206 4.350 0.001 0.000 0.191 70 E C 2.264 178.986 176.600 0.204 0.000 0.985 70 E CA 1.020 57.505 56.400 0.141 0.000 0.801 70 E CB -0.285 29.488 29.700 0.122 0.000 0.750 70 E HN 0.501 nan 8.360 nan 0.000 0.452 71 L N 0.523 121.848 121.223 0.169 0.000 1.989 71 L HA -0.205 4.135 4.340 0.001 0.000 0.211 71 L C 2.643 179.622 176.870 0.181 0.000 1.071 71 L CA 1.014 55.945 54.840 0.151 0.000 0.749 71 L CB -0.446 41.635 42.059 0.037 0.000 0.890 71 L HN 0.132 nan 8.230 nan 0.000 0.431 72 L N -1.203 120.119 121.223 0.165 0.000 2.046 72 L HA -0.283 4.057 4.340 0.001 0.000 0.208 72 L C 2.665 179.646 176.870 0.184 0.000 1.077 72 L CA 1.382 56.325 54.840 0.170 0.000 0.747 72 L CB -0.729 41.363 42.059 0.055 0.000 0.896 72 L HN 0.363 nan 8.230 nan 0.000 0.432 73 H N 0.388 119.495 119.070 0.062 0.000 2.299 73 H HA -0.122 4.435 4.556 0.001 0.000 0.302 73 H C 2.156 177.532 175.328 0.080 0.000 1.078 73 H CA 1.892 57.959 56.048 0.032 0.000 1.323 73 H CB -0.012 29.734 29.762 -0.026 0.000 1.381 73 H HN 0.167 nan 8.280 nan 0.000 0.498 74 N N -0.008 118.678 118.700 -0.023 0.000 2.166 74 N HA -0.126 4.615 4.740 0.001 0.000 0.186 74 N C 2.063 177.600 175.510 0.045 0.000 1.019 74 N CA 1.414 54.423 53.050 -0.068 0.000 0.856 74 N CB -0.368 38.142 38.487 0.038 0.000 0.993 74 N HN 0.325 nan 8.380 nan 0.000 0.426 75 S N 0.457 116.259 115.700 0.171 0.000 2.368 75 S HA -0.110 4.361 4.470 0.001 0.000 0.224 75 S C 2.191 176.822 174.600 0.052 0.000 1.029 75 S CA 1.342 59.598 58.200 0.095 0.000 0.988 75 S CB -0.322 62.882 63.200 0.007 0.000 0.838 75 S HN 0.601 nan 8.310 nan 0.000 0.462 76 S N 1.954 117.741 115.700 0.145 0.000 2.402 76 S HA 0.040 4.510 4.470 0.001 0.000 0.229 76 S C 1.786 176.397 174.600 0.018 0.000 1.021 76 S CA 0.696 58.971 58.200 0.127 0.000 0.974 76 S CB -0.643 62.619 63.200 0.103 0.000 0.800 76 S HN 0.427 nan 8.310 nan 0.000 0.484 77 L N 0.522 121.713 121.223 -0.054 0.000 2.109 77 L HA 0.040 4.381 4.340 0.001 0.000 0.207 77 L C 2.621 179.489 176.870 -0.004 0.000 1.086 77 L CA 0.905 55.708 54.840 -0.062 0.000 0.760 77 L CB -0.630 41.333 42.059 -0.160 0.000 0.910 77 L HN 0.319 nan 8.230 nan 0.000 0.437 78 L N -0.452 120.778 121.223 0.012 0.000 2.042 78 L HA -0.261 4.079 4.340 0.001 0.000 0.210 78 L C 2.559 179.448 176.870 0.031 0.000 1.076 78 L CA 1.135 56.006 54.840 0.051 0.000 0.749 78 L CB -0.411 41.685 42.059 0.061 0.000 0.893 78 L HN 0.246 nan 8.230 nan 0.000 0.432 79 I N -0.119 120.456 120.570 0.008 0.000 2.286 79 I HA -0.263 3.907 4.170 0.001 0.000 0.245 79 I C 2.230 178.341 176.117 -0.011 0.000 1.104 79 I CA 1.517 62.817 61.300 -0.001 0.000 1.397 79 I CB -1.020 36.999 38.000 0.031 0.000 1.072 79 I HN 0.323 nan 8.210 nan 0.000 0.417 80 D N 1.223 121.624 120.400 0.001 0.000 2.123 80 D HA -0.228 4.412 4.640 0.001 0.000 0.196 80 D C 1.680 177.977 176.300 -0.006 0.000 0.992 80 D CA 1.477 55.477 54.000 0.000 0.000 0.833 80 D CB 0.077 40.885 40.800 0.013 0.000 0.954 80 D HN 0.183 nan 8.370 nan 0.000 0.455 81 D N -0.416 119.989 120.400 0.008 0.000 2.178 81 D HA -0.090 4.550 4.640 0.001 0.000 0.202 81 D C 2.217 178.442 176.300 -0.126 0.000 0.974 81 D CA 0.499 54.518 54.000 0.032 0.000 0.841 81 D CB -0.124 40.761 40.800 0.141 0.000 0.953 81 D HN 0.397 nan 8.370 nan 0.000 0.478 82 I N 1.046 121.457 120.570 -0.266 0.000 2.252 82 I HA -0.205 3.965 4.170 0.001 0.000 0.245 82 I C 2.124 178.112 176.117 -0.215 0.000 1.102 82 I CA 1.032 62.054 61.300 -0.464 0.000 1.385 82 I CB -0.155 37.662 38.000 -0.305 0.000 1.064 82 I HN -0.074 nan 8.210 nan 0.000 0.414 83 E N 0.492 120.627 120.200 -0.107 0.000 2.265 83 E HA -0.207 4.143 4.350 0.001 0.000 0.196 83 E C 0.822 177.399 176.600 -0.037 0.000 0.996 83 E CA 0.985 57.353 56.400 -0.052 0.000 0.832 83 E CB 0.016 29.703 29.700 -0.021 0.000 0.756 83 E HN 0.483 nan 8.360 nan 0.000 0.491 84 D N -0.317 120.060 120.400 -0.037 0.000 2.398 84 D HA -0.010 4.630 4.640 0.001 0.000 0.210 84 D C -0.085 176.210 176.300 -0.008 0.000 1.094 84 D CA 0.006 54.000 54.000 -0.010 0.000 0.839 84 D CB 0.142 40.948 40.800 0.010 0.000 0.963 84 D HN -0.027 nan 8.370 nan 0.000 0.506 85 N N 0.676 119.359 118.700 -0.029 0.000 2.738 85 N HA -0.213 4.527 4.740 0.001 0.000 0.249 85 N C -0.851 174.706 175.510 0.079 0.000 1.047 85 N CA 0.675 53.737 53.050 0.021 0.000 0.707 85 N CB -1.124 37.369 38.487 0.009 0.000 0.937 85 N HN 0.205 nan 8.380 nan 0.000 0.545 86 A N 0.772 123.667 122.820 0.126 0.000 2.328 86 A HA 0.564 4.884 4.320 0.001 0.000 0.284 86 A C -0.832 176.806 177.584 0.090 0.000 1.160 86 A CA -0.817 51.277 52.037 0.095 0.000 0.818 86 A CB 0.854 19.900 19.000 0.077 0.000 1.087 86 A HN 0.299 nan 8.150 nan 0.000 0.504 87 P HA 0.102 nan 4.420 nan 0.000 0.226 87 P C -0.062 177.182 177.300 -0.093 0.000 1.161 87 P CA 0.763 63.815 63.100 -0.081 0.000 0.804 87 P CB 0.233 31.864 31.700 -0.115 0.000 0.829 88 L N -1.121 120.049 121.223 -0.087 0.000 2.371 88 L HA 0.674 5.014 4.340 0.001 0.000 0.262 88 L C -0.218 176.644 176.870 -0.014 0.000 1.006 88 L CA -1.104 53.697 54.840 -0.064 0.000 0.818 88 L CB 2.495 44.480 42.059 -0.123 0.000 1.354 88 L HN -0.272 nan 8.230 nan 0.000 0.415 89 R N 1.037 121.544 120.500 0.011 0.000 2.536 89 R HA 0.453 4.793 4.340 0.001 0.000 0.269 89 R C -0.809 175.503 176.300 0.021 0.000 1.113 89 R CA -0.693 55.424 56.100 0.028 0.000 0.948 89 R CB 1.080 31.403 30.300 0.038 0.000 1.237 89 R HN 0.531 nan 8.270 nan 0.000 0.441 90 R N 3.196 123.714 120.500 0.030 0.000 3.627 90 R HA -0.222 4.118 4.340 0.001 0.000 0.281 90 R C 0.621 176.933 176.300 0.020 0.000 1.140 90 R CA 1.183 57.297 56.100 0.024 0.000 0.761 90 R CB -1.816 28.482 30.300 -0.003 0.000 1.181 90 R HN 1.277 nan 8.270 nan 0.000 0.472 91 G N -1.040 107.782 108.800 0.037 0.000 2.168 91 G HA2 -0.361 3.599 3.960 0.001 0.000 0.263 91 G HA3 -0.361 3.599 3.960 0.001 0.000 0.263 91 G C -0.023 174.892 174.900 0.026 0.000 0.977 91 G CA 0.939 46.064 45.100 0.043 0.000 0.659 91 G HN 0.401 nan 8.290 nan 0.000 0.533 92 Q N -0.426 119.382 119.800 0.013 0.000 2.433 92 Q HA 0.680 5.020 4.340 0.001 0.000 0.279 92 Q C 0.354 176.379 176.000 0.041 0.000 1.105 92 Q CA -0.217 55.600 55.803 0.023 0.000 0.815 92 Q CB 1.232 29.970 28.738 -0.000 0.000 1.403 92 Q HN 0.169 nan 8.270 nan 0.000 0.435 93 T N 1.638 116.220 114.554 0.046 0.000 2.946 93 T HA 0.123 4.473 4.350 0.001 0.000 0.312 93 T C 0.007 174.740 174.700 0.056 0.000 1.066 93 T CA 0.274 62.375 62.100 0.001 0.000 1.138 93 T CB -0.095 68.746 68.868 -0.044 0.000 1.014 93 T HN 0.709 nan 8.240 nan 0.000 0.544 94 T N 1.462 115.986 114.554 -0.050 0.000 2.926 94 T HA 0.130 4.480 4.350 0.001 0.000 0.307 94 T C 1.614 176.268 174.700 -0.077 0.000 1.059 94 T CA -0.779 61.306 62.100 -0.024 0.000 1.122 94 T CB 0.739 69.553 68.868 -0.089 0.000 0.972 94 T HN 0.414 nan 8.240 nan 0.000 0.545 95 S N 1.536 117.296 115.700 0.099 0.000 2.374 95 S HA -0.209 4.261 4.470 0.001 0.000 0.227 95 S C 1.805 176.460 174.600 0.091 0.000 1.037 95 S CA 1.928 60.195 58.200 0.111 0.000 1.024 95 S CB -0.789 62.581 63.200 0.282 0.000 0.861 95 S HN 1.069 nan 8.310 nan 0.000 0.456 96 H N 0.650 119.765 119.070 0.075 0.000 2.456 96 H HA 0.121 4.677 4.556 0.001 0.000 0.296 96 H C 1.645 176.971 175.328 -0.003 0.000 1.079 96 H CA 1.068 57.149 56.048 0.054 0.000 1.322 96 H CB -0.463 29.322 29.762 0.039 0.000 1.388 96 H HN 0.304 nan 8.280 nan 0.000 0.538 97 L N -0.108 120.839 121.223 -0.459 0.000 2.395 97 L HA 0.056 4.396 4.340 0.001 0.000 0.218 97 L C 1.818 178.530 176.870 -0.262 0.000 1.130 97 L CA 0.496 55.146 54.840 -0.316 0.000 0.826 97 L CB -0.070 41.777 42.059 -0.354 0.000 0.941 97 L HN 0.385 nan 8.230 nan 0.000 0.451 98 I N -1.613 118.746 120.570 -0.352 0.000 2.685 98 I HA -0.105 4.066 4.170 0.001 0.000 0.251 98 I C 1.601 177.327 176.117 -0.651 0.000 1.102 98 I CA 1.027 61.976 61.300 -0.586 0.000 1.442 98 I CB 0.042 37.463 38.000 -0.965 0.000 1.194 98 I HN 0.034 nan 8.210 nan 0.000 0.448 99 F N 0.994 120.885 119.950 -0.099 0.000 2.746 99 F HA 0.426 4.954 4.527 0.002 0.000 0.297 99 F C 1.133 176.925 175.800 -0.013 0.000 1.113 99 F CA 0.257 58.228 58.000 -0.047 0.000 1.367 99 F CB 0.110 39.090 39.000 -0.034 0.000 1.111 99 F HN 0.102 nan 8.300 nan 0.000 0.590 100 G N 0.171 109.042 108.800 0.119 0.000 2.675 100 G HA2 -0.141 3.820 3.960 0.001 0.000 0.686 100 G HA3 -0.141 3.820 3.960 0.001 0.000 0.686 100 G C 0.294 175.281 174.900 0.146 0.000 1.215 100 G CA -0.632 44.531 45.100 0.105 0.000 0.777 100 G HN -0.123 nan 8.290 nan 0.000 0.638 101 V N 2.186 122.175 119.914 0.125 0.000 2.295 101 V HA -0.113 4.007 4.120 0.001 0.000 0.246 101 V C 0.661 176.799 176.094 0.073 0.000 1.049 101 V CA 2.939 65.300 62.300 0.101 0.000 1.024 101 V CB -1.176 30.680 31.823 0.055 0.000 0.648 101 V HN 0.669 nan 8.190 nan 0.000 0.447 102 P HA -0.123 nan 4.420 nan 0.000 0.213 102 P C 2.037 179.369 177.300 0.053 0.000 1.170 102 P CA 1.923 65.052 63.100 0.049 0.000 0.902 102 P CB -0.151 31.575 31.700 0.043 0.000 0.789 103 S N -1.139 114.603 115.700 0.069 0.000 2.382 103 S HA -0.130 4.341 4.470 0.001 0.000 0.228 103 S C 1.888 176.522 174.600 0.056 0.000 1.027 103 S CA 1.841 60.077 58.200 0.060 0.000 0.991 103 S CB -1.382 61.867 63.200 0.082 0.000 0.823 103 S HN 0.300 nan 8.310 nan 0.000 0.469 104 T N 2.314 116.921 114.554 0.089 0.000 2.821 104 T HA 0.099 4.449 4.350 0.001 0.000 0.267 104 T C 1.727 176.456 174.700 0.048 0.000 1.046 104 T CA 0.825 62.977 62.100 0.087 0.000 1.139 104 T CB -0.305 68.656 68.868 0.154 0.000 0.871 104 T HN 0.312 nan 8.240 nan 0.000 0.454 105 I N 1.765 122.357 120.570 0.037 0.000 2.179 105 I HA -0.196 3.974 4.170 0.001 0.000 0.242 105 I C 2.745 178.870 176.117 0.012 0.000 1.088 105 I CA 1.115 62.424 61.300 0.016 0.000 1.357 105 I CB -0.386 37.628 38.000 0.024 0.000 1.051 105 I HN 0.306 nan 8.210 nan 0.000 0.409 106 N N 0.374 119.090 118.700 0.026 0.000 2.120 106 N HA -0.167 4.573 4.740 0.001 0.000 0.188 106 N C 1.753 177.291 175.510 0.047 0.000 1.024 106 N CA 1.952 55.021 53.050 0.032 0.000 0.852 106 N CB 0.066 38.563 38.487 0.016 0.000 1.003 106 N HN 0.267 nan 8.380 nan 0.000 0.424 107 T N 0.714 115.291 114.554 0.038 0.000 2.777 107 T HA -0.003 4.347 4.350 0.001 0.000 0.266 107 T C 1.944 176.674 174.700 0.050 0.000 1.040 107 T CA 1.268 63.412 62.100 0.074 0.000 1.141 107 T CB -0.338 68.559 68.868 0.049 0.000 0.868 107 T HN 0.425 nan 8.240 nan 0.000 0.444 108 A N 1.943 124.742 122.820 -0.034 0.000 1.902 108 A HA -0.133 4.188 4.320 0.001 0.000 0.217 108 A C 2.142 179.475 177.584 -0.420 0.000 1.181 108 A CA 1.751 53.672 52.037 -0.194 0.000 0.623 108 A CB -0.829 18.044 19.000 -0.212 0.000 0.818 108 A HN 0.604 nan 8.150 nan 0.000 0.443 109 N N -1.883 116.663 118.700 -0.256 0.000 2.166 109 N HA -0.199 4.541 4.740 0.001 0.000 0.186 109 N C 1.759 177.339 175.510 0.117 0.000 1.019 109 N CA 1.442 54.401 53.050 -0.151 0.000 0.856 109 N CB -0.296 38.245 38.487 0.090 0.000 0.993 109 N HN 0.608 nan 8.380 nan 0.000 0.426 110 Y N 1.796 122.106 120.300 0.016 0.000 2.165 110 Y HA -0.159 4.391 4.550 0.000 0.000 0.286 110 Y C 2.153 178.081 175.900 0.047 0.000 1.155 110 Y CA 1.433 59.575 58.100 0.069 0.000 1.164 110 Y CB -0.202 38.245 38.460 -0.021 0.000 0.978 110 Y HN 0.028 nan 8.280 nan 0.000 0.513 111 M N -1.055 118.441 119.600 -0.174 0.000 2.296 111 M HA -0.218 4.262 4.480 0.001 0.000 0.265 111 M C 2.048 178.287 176.300 -0.101 0.000 1.064 111 M CA 1.221 56.337 55.300 -0.307 0.000 1.109 111 M CB -1.597 30.781 32.600 -0.370 0.000 1.396 111 M HN 0.461 nan 8.290 nan 0.000 0.430 112 Y N -0.881 119.332 120.300 -0.144 0.000 2.165 112 Y HA -0.254 4.297 4.550 0.001 0.000 0.286 112 Y C 2.180 177.933 175.900 -0.245 0.000 1.155 112 Y CA 0.797 58.772 58.100 -0.209 0.000 1.164 112 Y CB -0.458 37.775 38.460 -0.379 0.000 0.978 112 Y HN 0.068 nan 8.280 nan 0.000 0.513 113 F N -0.741 119.277 119.950 0.114 0.000 2.456 113 F HA -0.084 4.443 4.527 0.000 0.000 0.298 113 F C 2.208 177.938 175.800 -0.117 0.000 1.104 113 F CA 0.436 58.443 58.000 0.011 0.000 1.435 113 F CB -0.146 38.855 39.000 0.002 0.000 1.078 113 F HN -0.134 nan 8.300 nan 0.000 0.546 114 R N 0.438 120.868 120.500 -0.117 0.000 2.092 114 R HA -0.027 4.314 4.340 0.001 0.000 0.231 114 R C 2.361 178.598 176.300 -0.105 0.000 1.119 114 R CA 1.173 57.147 56.100 -0.210 0.000 0.970 114 R CB -1.116 28.947 30.300 -0.396 0.000 0.864 114 R HN 0.298 nan 8.270 nan 0.000 0.440 115 A N 1.136 123.930 122.820 -0.043 0.000 1.930 115 A HA -0.120 4.201 4.320 0.001 0.000 0.217 115 A C 2.209 179.732 177.584 -0.101 0.000 1.175 115 A CA 1.280 53.326 52.037 0.015 0.000 0.627 115 A CB -0.436 18.658 19.000 0.157 0.000 0.815 115 A HN 0.294 nan 8.150 nan 0.000 0.443 116 M N -0.867 118.631 119.600 -0.169 0.000 2.149 116 M HA -0.241 4.240 4.480 0.001 0.000 0.261 116 M C 2.242 178.354 176.300 -0.314 0.000 1.064 116 M CA 2.201 57.166 55.300 -0.559 0.000 1.102 116 M CB -0.181 32.268 32.600 -0.251 0.000 1.369 116 M HN 0.588 nan 8.290 nan 0.000 0.408 117 Q N 0.216 119.933 119.800 -0.138 0.000 2.172 117 Q HA -0.093 4.248 4.340 0.001 0.000 0.200 117 Q C 1.878 177.835 176.000 -0.072 0.000 0.964 117 Q CA 0.993 56.747 55.803 -0.082 0.000 0.855 117 Q CB -0.043 28.662 28.738 -0.055 0.000 0.918 117 Q HN 0.611 nan 8.270 nan 0.000 0.444 118 L N -0.332 120.843 121.223 -0.081 0.000 2.275 118 L HA -0.135 4.205 4.340 0.001 0.000 0.215 118 L C 2.166 179.012 176.870 -0.041 0.000 1.119 118 L CA 0.247 55.058 54.840 -0.048 0.000 0.790 118 L CB -0.216 41.823 42.059 -0.034 0.000 0.919 118 L HN 0.119 nan 8.230 nan 0.000 0.443 119 V N -0.094 119.766 119.914 -0.090 0.000 2.332 119 V HA -0.310 3.810 4.120 0.001 0.000 0.248 119 V C 2.628 178.779 176.094 0.095 0.000 1.055 119 V CA 2.163 64.433 62.300 -0.051 0.000 1.038 119 V CB -0.617 31.091 31.823 -0.192 0.000 0.651 119 V HN 0.675 nan 8.190 nan 0.000 0.450 120 S N -0.873 114.905 115.700 0.130 0.000 2.555 120 S HA -0.181 4.289 4.470 0.001 0.000 0.230 120 S C 1.703 176.309 174.600 0.009 0.000 0.978 120 S CA 1.149 59.411 58.200 0.102 0.000 0.934 120 S CB -0.328 62.837 63.200 -0.059 0.000 0.766 120 S HN 0.702 nan 8.310 nan 0.000 0.533 121 Q N -0.015 119.792 119.800 0.012 0.000 2.425 121 Q HA 0.348 4.689 4.340 0.001 0.000 0.204 121 Q C 1.639 177.649 176.000 0.016 0.000 0.933 121 Q CA 0.206 56.009 55.803 0.000 0.000 0.939 121 Q CB -0.113 28.622 28.738 -0.005 0.000 1.044 121 Q HN 0.572 nan 8.270 nan 0.000 0.513 122 L N -0.876 120.370 121.223 0.038 0.000 2.179 122 L HA 0.036 4.376 4.340 0.001 0.000 0.208 122 L C 1.034 177.931 176.870 0.045 0.000 1.096 122 L CA 0.724 55.589 54.840 0.041 0.000 0.779 122 L CB 0.371 42.459 42.059 0.048 0.000 0.922 122 L HN 0.018 nan 8.230 nan 0.000 0.443 123 T N -2.623 111.966 114.554 0.059 0.000 2.827 123 T HA 0.197 4.547 4.350 0.001 0.000 0.328 123 T C 0.306 175.020 174.700 0.023 0.000 1.598 123 T CA 0.023 62.151 62.100 0.047 0.000 1.043 123 T CB 1.340 70.251 68.868 0.071 0.000 1.447 123 T HN 0.090 nan 8.240 nan 0.000 0.491 124 T N -0.278 114.271 114.554 -0.008 0.000 3.023 124 T HA 0.343 4.693 4.350 0.001 0.000 0.253 124 T C 0.413 175.099 174.700 -0.023 0.000 1.038 124 T CA -0.238 61.826 62.100 -0.059 0.000 0.962 124 T CB -0.115 68.716 68.868 -0.062 0.000 1.018 124 T HN 0.532 nan 8.240 nan 0.000 0.521 125 K N 2.760 123.174 120.400 0.024 0.000 2.361 125 K HA 0.068 4.389 4.320 0.001 0.000 0.283 125 K C 0.841 177.490 176.600 0.081 0.000 1.078 125 K CA -0.166 56.145 56.287 0.041 0.000 1.041 125 K CB 0.589 33.116 32.500 0.046 0.000 0.932 125 K HN 0.229 nan 8.250 nan 0.000 0.462 126 E N 2.749 122.986 120.200 0.062 0.000 2.147 126 E HA -0.184 4.166 4.350 0.001 0.000 0.199 126 E C -0.898 175.804 176.600 0.170 0.000 1.005 126 E CA 1.626 58.088 56.400 0.103 0.000 0.810 126 E CB -0.927 28.807 29.700 0.057 0.000 0.736 126 E HN 0.546 nan 8.360 nan 0.000 0.460 127 P HA -0.122 nan 4.420 nan 0.000 0.213 127 P C 1.826 179.198 177.300 0.119 0.000 1.170 127 P CA 0.637 63.801 63.100 0.107 0.000 0.893 127 P CB -0.153 31.583 31.700 0.060 0.000 0.784 128 L N -1.368 119.917 121.223 0.102 0.000 2.079 128 L HA -0.198 4.142 4.340 0.001 0.000 0.210 128 L C 2.441 179.383 176.870 0.120 0.000 1.081 128 L CA 1.758 56.651 54.840 0.089 0.000 0.752 128 L CB -1.552 40.552 42.059 0.075 0.000 0.896 128 L HN -0.082 nan 8.230 nan 0.000 0.433 129 Y N -0.379 119.949 120.300 0.047 0.000 2.165 129 Y HA -0.349 4.202 4.550 0.001 0.000 0.286 129 Y C 2.704 178.652 175.900 0.080 0.000 1.155 129 Y CA 2.296 60.418 58.100 0.037 0.000 1.164 129 Y CB -0.687 37.779 38.460 0.011 0.000 0.978 129 Y HN 0.526 nan 8.280 nan 0.000 0.513 130 H N -0.489 118.548 119.070 -0.055 0.000 2.353 130 H HA -0.155 4.401 4.556 0.001 0.000 0.300 130 H C 1.772 177.011 175.328 -0.149 0.000 1.090 130 H CA 1.280 57.247 56.048 -0.135 0.000 1.327 130 H CB 0.072 29.839 29.762 0.008 0.000 1.383 130 H HN 0.362 nan 8.280 nan 0.000 0.508 131 N N 0.536 119.269 118.700 0.054 0.000 2.188 131 N HA -0.125 4.616 4.740 0.001 0.000 0.184 131 N C 2.060 177.558 175.510 -0.021 0.000 1.018 131 N CA 0.826 53.872 53.050 -0.006 0.000 0.858 131 N CB -0.182 38.298 38.487 -0.012 0.000 0.989 131 N HN 0.412 nan 8.380 nan 0.000 0.426 132 L N 0.615 121.800 121.223 -0.062 0.000 2.056 132 L HA -0.056 4.284 4.340 0.001 0.000 0.207 132 L C 2.105 178.915 176.870 -0.100 0.000 1.078 132 L CA 0.713 55.510 54.840 -0.070 0.000 0.749 132 L CB -0.326 41.687 42.059 -0.076 0.000 0.901 132 L HN 0.087 nan 8.230 nan 0.000 0.433 133 I N -0.107 120.305 120.570 -0.263 0.000 2.286 133 I HA -0.239 3.932 4.170 0.001 0.000 0.248 133 I C 2.512 178.629 176.117 0.001 0.000 1.115 133 I CA 1.617 62.786 61.300 -0.220 0.000 1.392 133 I CB -1.181 36.559 38.000 -0.432 0.000 1.065 133 I HN 0.290 nan 8.210 nan 0.000 0.418 134 T N 1.363 115.936 114.554 0.030 0.000 2.788 134 T HA -0.102 4.249 4.350 0.001 0.000 0.268 134 T C 2.048 176.777 174.700 0.047 0.000 1.044 134 T CA 1.170 63.306 62.100 0.061 0.000 1.139 134 T CB -0.176 68.723 68.868 0.052 0.000 0.867 134 T HN 0.215 nan 8.240 nan 0.000 0.454 135 I N 0.204 120.800 120.570 0.043 0.000 2.226 135 I HA -0.113 4.057 4.170 0.001 0.000 0.245 135 I C 2.056 178.207 176.117 0.056 0.000 1.100 135 I CA 1.255 62.578 61.300 0.039 0.000 1.374 135 I CB -0.323 37.700 38.000 0.037 0.000 1.057 135 I HN 0.171 nan 8.210 nan 0.000 0.413 136 F N 1.771 121.683 119.950 -0.065 0.000 2.102 136 F HA -0.291 4.236 4.527 0.001 0.000 0.298 136 F C 2.396 178.148 175.800 -0.080 0.000 1.105 136 F CA 1.893 59.848 58.000 -0.076 0.000 1.239 136 F CB -0.357 38.590 39.000 -0.089 0.000 0.991 136 F HN 0.052 nan 8.300 nan 0.000 0.474 137 N N 0.776 119.563 118.700 0.145 0.000 2.058 137 N HA -0.205 4.536 4.740 0.001 0.000 0.191 137 N C 1.808 177.282 175.510 -0.060 0.000 1.037 137 N CA 2.045 55.116 53.050 0.035 0.000 0.848 137 N CB -0.416 38.119 38.487 0.080 0.000 1.021 137 N HN 0.484 nan 8.380 nan 0.000 0.422 138 E N 0.053 120.234 120.200 -0.031 0.000 2.070 138 E HA -0.177 4.174 4.350 0.001 0.000 0.197 138 E C 1.619 178.176 176.600 -0.072 0.000 1.004 138 E CA 1.031 57.406 56.400 -0.041 0.000 0.805 138 E CB -0.034 29.654 29.700 -0.021 0.000 0.744 138 E HN 0.410 nan 8.360 nan 0.000 0.451 139 E N 0.428 120.567 120.200 -0.100 0.000 2.208 139 E HA -0.089 4.261 4.350 0.001 0.000 0.193 139 E C 2.224 178.726 176.600 -0.164 0.000 0.988 139 E CA 0.455 56.786 56.400 -0.116 0.000 0.828 139 E CB -0.049 29.587 29.700 -0.107 0.000 0.763 139 E HN 0.315 nan 8.360 nan 0.000 0.478 140 L N 0.401 121.469 121.223 -0.258 0.000 2.156 140 L HA -0.074 4.267 4.340 0.001 0.000 0.208 140 L C 2.436 179.265 176.870 -0.068 0.000 1.095 140 L CA 0.564 55.254 54.840 -0.250 0.000 0.770 140 L CB -0.207 41.571 42.059 -0.467 0.000 0.914 140 L HN 0.075 nan 8.230 nan 0.000 0.439 141 I N -0.009 120.503 120.570 -0.096 0.000 2.226 141 I HA -0.303 3.867 4.170 0.001 0.000 0.245 141 I C 2.112 178.217 176.117 -0.020 0.000 1.100 141 I CA 1.060 62.328 61.300 -0.053 0.000 1.374 141 I CB -0.266 37.700 38.000 -0.058 0.000 1.057 141 I HN 0.372 nan 8.210 nan 0.000 0.413 142 N N 0.671 119.347 118.700 -0.040 0.000 2.142 142 N HA -0.169 4.572 4.740 0.001 0.000 0.186 142 N C 1.799 177.283 175.510 -0.043 0.000 1.023 142 N CA 1.076 54.103 53.050 -0.038 0.000 0.852 142 N CB -0.528 37.935 38.487 -0.039 0.000 0.998 142 N HN 0.229 nan 8.380 nan 0.000 0.424 143 L N 0.857 122.044 121.223 -0.059 0.000 2.042 143 L HA -0.156 4.184 4.340 0.001 0.000 0.210 143 L C 1.804 178.591 176.870 -0.137 0.000 1.076 143 L CA 1.920 56.695 54.840 -0.108 0.000 0.749 143 L CB -0.696 41.261 42.059 -0.169 0.000 0.893 143 L HN 0.163 nan 8.230 nan 0.000 0.432 144 H N -0.838 118.168 119.070 -0.106 0.000 2.395 144 H HA 0.021 4.577 4.556 0.001 0.000 0.299 144 H C 2.355 177.634 175.328 -0.082 0.000 1.070 144 H CA 1.543 57.540 56.048 -0.085 0.000 1.356 144 H CB -0.005 29.706 29.762 -0.086 0.000 1.401 144 H HN 0.273 nan 8.280 nan 0.000 0.524 145 R N -0.340 120.172 120.500 0.021 0.000 2.081 145 R HA -0.093 4.247 4.340 0.001 0.000 0.235 145 R C 2.525 178.765 176.300 -0.100 0.000 1.131 145 R CA 1.222 57.296 56.100 -0.044 0.000 0.960 145 R CB -0.475 29.796 30.300 -0.048 0.000 0.856 145 R HN 0.397 nan 8.270 nan 0.000 0.436 146 G N 0.314 109.054 108.800 -0.099 0.000 2.404 146 G HA2 -0.320 3.640 3.960 0.001 0.000 0.215 146 G HA3 -0.320 3.640 3.960 0.001 0.000 0.215 146 G C 1.358 176.165 174.900 -0.155 0.000 1.174 146 G CA 0.566 45.585 45.100 -0.136 0.000 0.780 146 G HN 0.240 nan 8.290 nan 0.000 0.537 147 Q N 0.757 120.484 119.800 -0.121 0.000 2.124 147 Q HA 0.045 4.385 4.340 0.001 0.000 0.202 147 Q C 2.502 178.444 176.000 -0.097 0.000 0.977 147 Q CA 2.047 57.786 55.803 -0.106 0.000 0.850 147 Q CB -0.932 27.732 28.738 -0.123 0.000 0.901 147 Q HN 0.316 nan 8.270 nan 0.000 0.429 148 G N 0.323 109.071 108.800 -0.087 0.000 2.422 148 G HA2 -0.232 3.728 3.960 0.001 0.000 0.218 148 G HA3 -0.232 3.728 3.960 0.001 0.000 0.218 148 G C 1.283 176.101 174.900 -0.136 0.000 1.146 148 G CA 0.910 45.971 45.100 -0.063 0.000 0.769 148 G HN 0.405 nan 8.290 nan 0.000 0.547 149 L N 0.640 121.686 121.223 -0.296 0.000 2.109 149 L HA 0.110 4.450 4.340 0.001 0.000 0.207 149 L C 2.164 178.568 176.870 -0.777 0.000 1.086 149 L CA 1.916 56.385 54.840 -0.619 0.000 0.760 149 L CB -0.480 41.132 42.059 -0.746 0.000 0.910 149 L HN 0.136 nan 8.230 nan 0.000 0.437 150 D N -0.528 119.596 120.400 -0.460 0.000 2.097 150 D HA -0.187 4.453 4.640 0.001 0.000 0.195 150 D C 2.261 178.554 176.300 -0.012 0.000 0.989 150 D CA 1.478 55.368 54.000 -0.183 0.000 0.827 150 D CB -0.032 40.728 40.800 -0.067 0.000 0.966 150 D HN 0.414 nan 8.370 nan 0.000 0.456 151 I N -0.449 120.110 120.570 -0.019 0.000 2.179 151 I HA -0.275 3.896 4.170 0.001 0.000 0.242 151 I C 2.124 178.313 176.117 0.121 0.000 1.088 151 I CA 0.855 62.187 61.300 0.053 0.000 1.357 151 I CB -0.339 37.687 38.000 0.043 0.000 1.051 151 I HN 0.096 nan 8.210 nan 0.000 0.409 152 Y N 1.050 121.350 120.300 -0.001 0.000 2.097 152 Y HA -0.320 4.231 4.550 0.001 0.000 0.282 152 Y C 2.362 178.417 175.900 0.259 0.000 1.152 152 Y CA 1.876 60.043 58.100 0.112 0.000 1.136 152 Y CB -0.287 38.103 38.460 -0.115 0.000 0.975 152 Y HN 0.109 nan 8.280 nan 0.000 0.498 153 W N 0.775 122.268 121.300 0.322 0.000 2.318 153 W HA -0.228 4.432 4.660 0.000 0.000 0.313 153 W C 2.770 179.361 176.519 0.120 0.000 1.221 153 W CA 1.814 59.292 57.345 0.221 0.000 1.266 153 W CB -1.312 28.250 29.460 0.169 0.000 1.150 153 W HN 0.164 nan 8.180 nan 0.000 0.496 154 R N 0.421 121.109 120.500 0.314 0.000 2.081 154 R HA -0.154 4.187 4.340 0.001 0.000 0.235 154 R C 1.445 177.796 176.300 0.084 0.000 1.131 154 R CA 2.078 58.281 56.100 0.171 0.000 0.960 154 R CB -0.447 29.930 30.300 0.128 0.000 0.856 154 R HN -0.042 nan 8.270 nan 0.000 0.436 155 D N -0.841 119.591 120.400 0.054 0.000 2.323 155 D HA -0.043 4.597 4.640 0.001 0.000 0.209 155 D C 0.797 176.966 176.300 -0.219 0.000 0.973 155 D CA 0.784 54.735 54.000 -0.082 0.000 0.874 155 D CB 0.119 40.854 40.800 -0.109 0.000 0.930 155 D HN 0.234 nan 8.370 nan 0.000 0.521 156 F N 0.107 119.927 119.950 -0.217 0.000 2.695 156 F HA 0.198 4.726 4.527 0.001 0.000 0.303 156 F C 0.691 176.451 175.800 -0.067 0.000 1.091 156 F CA -0.685 57.179 58.000 -0.226 0.000 1.300 156 F CB 0.339 39.036 39.000 -0.506 0.000 1.071 156 F HN -0.157 nan 8.300 nan 0.000 0.578 157 L N 3.770 125.059 121.223 0.110 0.000 2.525 157 L HA 0.066 4.407 4.340 0.001 0.000 0.278 157 L C -1.550 175.344 176.870 0.040 0.000 1.218 157 L CA -0.780 54.110 54.840 0.083 0.000 0.878 157 L CB 0.187 42.279 42.059 0.055 0.000 1.127 157 L HN -0.127 nan 8.230 nan 0.000 0.492 158 P HA 0.057 nan 4.420 nan 0.000 0.243 158 P C 0.380 177.728 177.300 0.080 0.000 1.672 158 P CA -0.066 63.064 63.100 0.050 0.000 1.000 158 P CB 0.356 32.072 31.700 0.027 0.000 1.562 159 E N 0.665 120.941 120.200 0.126 0.000 2.047 159 E HA -0.050 4.300 4.350 0.001 0.000 0.191 159 E C 0.175 176.854 176.600 0.131 0.000 0.987 159 E CA 0.914 57.404 56.400 0.149 0.000 0.799 159 E CB 0.104 29.943 29.700 0.231 0.000 0.752 159 E HN 0.327 nan 8.360 nan 0.000 0.449 160 I N 1.415 122.075 120.570 0.149 0.000 2.466 160 I HA 0.313 4.484 4.170 0.001 0.000 0.289 160 I C -0.652 175.439 176.117 -0.042 0.000 1.026 160 I CA -0.590 60.761 61.300 0.084 0.000 1.078 160 I CB 2.077 40.199 38.000 0.204 0.000 1.249 160 I HN -0.037 nan 8.210 nan 0.000 0.429 161 I N 8.002 128.504 120.570 -0.112 0.000 2.354 161 I HA 0.318 4.489 4.170 0.001 0.000 0.286 161 I C -1.967 173.956 176.117 -0.323 0.000 1.007 161 I CA -1.734 59.454 61.300 -0.186 0.000 1.167 161 I CB 1.591 39.542 38.000 -0.083 0.000 1.320 161 I HN 0.324 nan 8.210 nan 0.000 0.458 162 P HA 0.153 nan 4.420 nan 0.000 0.272 162 P C -0.210 176.873 177.300 -0.362 0.000 1.230 162 P CA -0.151 62.552 63.100 -0.663 0.000 0.788 162 P CB 0.791 31.670 31.700 -1.368 0.000 0.949 163 T N -2.436 111.966 114.554 -0.252 0.000 2.849 163 T HA 0.141 4.491 4.350 0.001 0.000 0.276 163 T C 1.300 175.924 174.700 -0.126 0.000 0.971 163 T CA -0.431 61.571 62.100 -0.163 0.000 0.949 163 T CB 0.872 69.685 68.868 -0.093 0.000 1.093 163 T HN 0.509 nan 8.240 nan 0.000 0.545 164 Q N -0.033 119.696 119.800 -0.118 0.000 2.050 164 Q HA -0.205 4.135 4.340 0.001 0.000 0.202 164 Q C 2.197 178.258 176.000 0.102 0.000 0.980 164 Q CA 2.035 57.785 55.803 -0.087 0.000 0.840 164 Q CB -0.228 28.451 28.738 -0.099 0.000 0.898 164 Q HN 0.911 nan 8.270 nan 0.000 0.424 165 E N -0.149 120.105 120.200 0.091 0.000 2.085 165 E HA -0.239 4.112 4.350 0.001 0.000 0.194 165 E C 1.978 178.668 176.600 0.151 0.000 0.994 165 E CA 1.583 58.060 56.400 0.129 0.000 0.801 165 E CB -0.103 29.650 29.700 0.089 0.000 0.743 165 E HN 0.449 nan 8.360 nan 0.000 0.453 166 M N -0.466 119.205 119.600 0.119 0.000 2.132 166 M HA -0.134 4.346 4.480 0.001 0.000 0.263 166 M C 2.195 178.688 176.300 0.322 0.000 1.065 166 M CA 1.497 56.906 55.300 0.182 0.000 1.122 166 M CB -0.383 32.257 32.600 0.066 0.000 1.365 166 M HN 0.251 nan 8.290 nan 0.000 0.411 167 Y N 1.367 121.738 120.300 0.119 0.000 2.128 167 Y HA -0.243 4.307 4.550 0.000 0.000 0.284 167 Y C 1.872 177.919 175.900 0.244 0.000 1.154 167 Y CA 1.764 59.997 58.100 0.222 0.000 1.149 167 Y CB -0.254 38.256 38.460 0.082 0.000 0.976 167 Y HN 0.071 nan 8.280 nan 0.000 0.505 168 L N 0.283 121.722 121.223 0.360 0.000 2.141 168 L HA -0.234 4.107 4.340 0.001 0.000 0.209 168 L C 2.119 179.050 176.870 0.103 0.000 1.094 168 L CA 1.170 56.157 54.840 0.244 0.000 0.763 168 L CB -0.665 41.585 42.059 0.318 0.000 0.908 168 L HN 0.279 nan 8.230 nan 0.000 0.437 169 N N -0.229 118.544 118.700 0.121 0.000 2.188 169 N HA -0.185 4.555 4.740 0.001 0.000 0.184 169 N C 1.837 177.364 175.510 0.027 0.000 1.018 169 N CA 1.137 54.234 53.050 0.078 0.000 0.858 169 N CB -0.221 38.325 38.487 0.097 0.000 0.989 169 N HN 0.271 nan 8.380 nan 0.000 0.426 170 M N 0.854 120.472 119.600 0.029 0.000 2.117 170 M HA -0.077 4.404 4.480 0.001 0.000 0.262 170 M C 1.589 177.818 176.300 -0.118 0.000 1.065 170 M CA 1.222 56.479 55.300 -0.071 0.000 1.114 170 M CB -0.415 32.143 32.600 -0.070 0.000 1.361 170 M HN -0.124 nan 8.290 nan 0.000 0.408 171 V N 0.874 120.686 119.914 -0.171 0.000 2.407 171 V HA -0.297 3.823 4.120 0.001 0.000 0.248 171 V C 2.723 178.783 176.094 -0.057 0.000 1.055 171 V CA 1.404 63.621 62.300 -0.138 0.000 1.049 171 V CB -0.759 30.958 31.823 -0.177 0.000 0.662 171 V HN 0.462 nan 8.190 nan 0.000 0.455 172 M N -0.115 119.466 119.600 -0.033 0.000 2.149 172 M HA -0.159 4.321 4.480 0.001 0.000 0.261 172 M C 2.084 178.371 176.300 -0.021 0.000 1.064 172 M CA 1.620 56.909 55.300 -0.018 0.000 1.102 172 M CB -1.298 31.302 32.600 0.000 0.000 1.369 172 M HN 0.484 nan 8.290 nan 0.000 0.408 173 N N -0.003 118.677 118.700 -0.033 0.000 2.092 173 N HA -0.140 4.601 4.740 0.001 0.000 0.189 173 N C 1.752 177.238 175.510 -0.039 0.000 1.040 173 N CA 1.082 54.109 53.050 -0.039 0.000 0.845 173 N CB -0.154 38.299 38.487 -0.057 0.000 1.017 173 N HN 0.382 nan 8.380 nan 0.000 0.426 174 K N 0.751 121.121 120.400 -0.050 0.000 1.963 174 K HA -0.074 4.246 4.320 0.001 0.000 0.216 174 K C 1.956 178.567 176.600 0.017 0.000 1.045 174 K CA 1.797 58.061 56.287 -0.038 0.000 0.954 174 K CB -0.260 32.210 32.500 -0.050 0.000 0.732 174 K HN 0.009 nan 8.250 nan 0.000 0.442 175 T N 0.019 114.604 114.554 0.053 0.000 2.788 175 T HA -0.082 4.268 4.350 0.001 0.000 0.268 175 T C 1.772 176.584 174.700 0.187 0.000 1.044 175 T CA 1.267 63.459 62.100 0.153 0.000 1.139 175 T CB -0.555 68.400 68.868 0.145 0.000 0.867 175 T HN 0.574 nan 8.240 nan 0.000 0.454 176 G N 1.071 109.911 108.800 0.067 0.000 2.422 176 G HA2 -0.052 3.908 3.960 0.001 0.000 0.218 176 G HA3 -0.052 3.908 3.960 0.001 0.000 0.218 176 G C 1.723 176.685 174.900 0.103 0.000 1.146 176 G CA 0.947 46.083 45.100 0.060 0.000 0.769 176 G HN 0.558 nan 8.290 nan 0.000 0.547 177 G N 1.152 109.981 108.800 0.050 0.000 2.553 177 G HA2 -0.263 3.698 3.960 0.001 0.000 0.218 177 G HA3 -0.263 3.698 3.960 0.001 0.000 0.218 177 G C 1.717 176.617 174.900 -0.001 0.000 1.195 177 G CA 0.939 46.042 45.100 0.005 0.000 0.779 177 G HN 0.420 nan 8.290 nan 0.000 0.577 178 L N -0.922 120.302 121.223 0.002 0.000 2.313 178 L HA 0.140 4.480 4.340 0.001 0.000 0.214 178 L C 2.676 179.483 176.870 -0.106 0.000 1.119 178 L CA 0.221 55.012 54.840 -0.082 0.000 0.809 178 L CB -0.307 41.668 42.059 -0.139 0.000 0.933 178 L HN 0.162 nan 8.230 nan 0.000 0.449 179 F N 0.235 120.135 119.950 -0.083 0.000 2.098 179 F HA -0.121 4.406 4.527 0.000 0.000 0.294 179 F C 2.796 178.564 175.800 -0.054 0.000 1.107 179 F CA 1.230 59.180 58.000 -0.083 0.000 1.234 179 F CB -0.261 38.682 39.000 -0.095 0.000 1.002 179 F HN -0.126 nan 8.300 nan 0.000 0.472 180 R N -0.204 120.387 120.500 0.151 0.000 2.081 180 R HA -0.173 4.167 4.340 0.001 0.000 0.235 180 R C 2.108 178.429 176.300 0.034 0.000 1.131 180 R CA 1.210 57.354 56.100 0.073 0.000 0.960 180 R CB -0.808 29.518 30.300 0.044 0.000 0.856 180 R HN 0.214 nan 8.270 nan 0.000 0.436 181 L N 0.889 122.113 121.223 0.003 0.000 1.989 181 L HA -0.184 4.157 4.340 0.001 0.000 0.211 181 L C 1.899 178.767 176.870 -0.003 0.000 1.071 181 L CA 2.058 56.886 54.840 -0.020 0.000 0.749 181 L CB -1.068 40.948 42.059 -0.072 0.000 0.890 181 L HN 0.103 nan 8.230 nan 0.000 0.431 182 T N 0.049 114.590 114.554 -0.022 0.000 2.684 182 T HA -0.221 4.130 4.350 0.001 0.000 0.267 182 T C 1.824 176.532 174.700 0.014 0.000 1.036 182 T CA 1.849 63.939 62.100 -0.018 0.000 1.148 182 T CB -0.519 68.308 68.868 -0.068 0.000 0.863 182 T HN 0.319 nan 8.240 nan 0.000 0.436 183 L N 1.137 122.380 121.223 0.035 0.000 2.027 183 L HA 0.028 4.368 4.340 0.001 0.000 0.206 183 L C 2.480 179.376 176.870 0.044 0.000 1.074 183 L CA 1.686 56.559 54.840 0.054 0.000 0.745 183 L CB -0.495 41.615 42.059 0.085 0.000 0.898 183 L HN 0.060 nan 8.230 nan 0.000 0.433 184 R N -0.851 119.672 120.500 0.038 0.000 2.096 184 R HA -0.115 4.225 4.340 0.001 0.000 0.235 184 R C 2.278 178.595 176.300 0.028 0.000 1.127 184 R CA 1.608 57.726 56.100 0.031 0.000 0.968 184 R CB -0.489 29.826 30.300 0.025 0.000 0.861 184 R HN 0.391 nan 8.270 nan 0.000 0.440 185 L N 0.077 121.318 121.223 0.031 0.000 2.027 185 L HA -0.173 4.167 4.340 0.001 0.000 0.206 185 L C 2.524 179.411 176.870 0.028 0.000 1.074 185 L CA 1.398 56.258 54.840 0.033 0.000 0.745 185 L CB -0.315 41.768 42.059 0.041 0.000 0.898 185 L HN 0.234 nan 8.230 nan 0.000 0.433 186 M N -0.781 118.835 119.600 0.027 0.000 2.159 186 M HA -0.214 4.266 4.480 0.001 0.000 0.263 186 M C 2.079 178.394 176.300 0.024 0.000 1.063 186 M CA 1.698 57.013 55.300 0.025 0.000 1.110 186 M CB -0.375 32.240 32.600 0.026 0.000 1.374 186 M HN 0.213 nan 8.290 nan 0.000 0.411 187 E N 0.313 120.529 120.200 0.026 0.000 2.106 187 E HA -0.115 4.235 4.350 0.001 0.000 0.192 187 E C 2.107 178.718 176.600 0.019 0.000 0.984 187 E CA 1.084 57.497 56.400 0.023 0.000 0.806 187 E CB -0.098 29.617 29.700 0.025 0.000 0.750 187 E HN 0.506 nan 8.360 nan 0.000 0.458 188 A N 0.854 123.686 122.820 0.020 0.000 1.969 188 A HA -0.097 4.223 4.320 0.001 0.000 0.218 188 A C 2.050 179.646 177.584 0.020 0.000 1.169 188 A CA 0.907 52.955 52.037 0.018 0.000 0.635 188 A CB -0.303 18.708 19.000 0.018 0.000 0.810 188 A HN 0.133 nan 8.150 nan 0.000 0.445 189 L N -0.468 120.768 121.223 0.022 0.000 2.509 189 L HA 0.071 4.411 4.340 0.001 0.000 0.222 189 L C 1.326 178.207 176.870 0.018 0.000 1.123 189 L CA -0.027 54.826 54.840 0.022 0.000 0.856 189 L CB -0.067 42.007 42.059 0.024 0.000 0.985 189 L HN 0.304 nan 8.230 nan 0.000 0.456 190 S N 1.096 116.805 115.700 0.016 0.000 2.563 190 S HA 0.023 4.493 4.470 0.001 0.000 0.294 190 S C -0.967 173.640 174.600 0.012 0.000 1.279 190 S CA -1.002 57.206 58.200 0.013 0.000 1.069 190 S CB 0.598 63.805 63.200 0.012 0.000 0.828 190 S HN 0.111 nan 8.310 nan 0.000 0.497 191 P HA 0.108 nan 4.420 nan 0.000 0.235 191 P C 0.201 177.505 177.300 0.006 0.000 1.177 191 P CA 0.052 63.157 63.100 0.009 0.000 0.785 191 P CB 0.126 31.831 31.700 0.008 0.000 0.885 199 L N 4.764 126.028 121.223 0.068 0.000 2.653 199 L HA 0.242 4.582 4.340 0.001 0.000 0.231 199 L C 1.826 178.803 176.870 0.178 0.000 1.153 199 L CA 0.033 54.950 54.840 0.129 0.000 0.933 199 L CB 0.067 42.207 42.059 0.136 0.000 1.175 199 L HN 0.596 nan 8.230 nan 0.000 0.473 200 V N 1.113 121.092 119.914 0.109 0.000 2.252 200 V HA -0.211 3.910 4.120 0.001 0.000 0.249 200 V C -0.040 176.101 176.094 0.078 0.000 1.056 200 V CA 2.209 64.560 62.300 0.084 0.000 1.022 200 V CB -1.201 30.653 31.823 0.052 0.000 0.641 200 V HN 0.381 nan 8.190 nan 0.000 0.445 201 P HA -0.224 nan 4.420 nan 0.000 0.216 201 P C 1.721 179.073 177.300 0.086 0.000 1.154 201 P CA 1.712 64.853 63.100 0.068 0.000 0.865 201 P CB -0.162 31.581 31.700 0.071 0.000 0.789 202 F N -0.345 119.599 119.950 -0.010 0.000 2.186 202 F HA -0.129 4.399 4.527 0.001 0.000 0.299 202 F C 1.931 177.717 175.800 -0.023 0.000 1.090 202 F CA 1.109 59.100 58.000 -0.014 0.000 1.307 202 F CB -0.822 38.176 39.000 -0.004 0.000 1.019 202 F HN -0.237 nan 8.300 nan 0.000 0.489 203 I N 0.938 121.435 120.570 -0.122 0.000 2.439 203 I HA -0.221 3.950 4.170 0.001 0.000 0.251 203 I C 1.939 177.887 176.117 -0.283 0.000 1.139 203 I CA 1.390 62.549 61.300 -0.236 0.000 1.438 203 I CB -0.911 37.116 38.000 0.044 0.000 1.085 203 I HN 0.204 nan 8.210 nan 0.000 0.427 204 N N -0.345 118.255 118.700 -0.167 0.000 2.106 204 N HA -0.190 4.550 4.740 0.001 0.000 0.188 204 N C 1.748 177.132 175.510 -0.210 0.000 1.029 204 N CA 1.096 54.053 53.050 -0.155 0.000 0.848 204 N CB -0.161 38.287 38.487 -0.065 0.000 1.007 204 N HN 0.212 nan 8.380 nan 0.000 0.423 205 L N 1.124 122.226 121.223 -0.201 0.000 2.141 205 L HA -0.014 4.326 4.340 0.001 0.000 0.209 205 L C 1.892 178.590 176.870 -0.287 0.000 1.094 205 L CA 1.136 55.862 54.840 -0.189 0.000 0.763 205 L CB -0.591 41.391 42.059 -0.128 0.000 0.908 205 L HN 0.185 nan 8.230 nan 0.000 0.437 206 L N -0.294 120.648 121.223 -0.469 0.000 2.017 206 L HA 0.005 4.345 4.340 0.001 0.000 0.208 206 L C 2.328 178.897 176.870 -0.501 0.000 1.073 206 L CA 2.120 56.664 54.840 -0.493 0.000 0.745 206 L CB -1.378 40.293 42.059 -0.646 0.000 0.894 206 L HN 0.262 nan 8.230 nan 0.000 0.432 207 G N -0.187 108.157 108.800 -0.761 0.000 2.422 207 G HA2 -0.241 3.719 3.960 0.001 0.000 0.218 207 G HA3 -0.241 3.719 3.960 0.001 0.000 0.218 207 G C 1.609 176.344 174.900 -0.275 0.000 1.146 207 G CA 1.213 45.802 45.100 -0.852 0.000 0.769 207 G HN 0.500 nan 8.290 nan 0.000 0.547 208 I N 0.286 120.741 120.570 -0.191 0.000 2.252 208 I HA -0.110 4.060 4.170 0.001 0.000 0.245 208 I C 2.636 178.729 176.117 -0.041 0.000 1.102 208 I CA 0.723 61.989 61.300 -0.055 0.000 1.385 208 I CB -0.188 37.806 38.000 -0.011 0.000 1.064 208 I HN 0.141 nan 8.210 nan 0.000 0.414 209 I N -0.120 120.402 120.570 -0.081 0.000 2.179 209 I HA -0.351 3.820 4.170 0.001 0.000 0.242 209 I C 2.653 178.737 176.117 -0.055 0.000 1.088 209 I CA 1.621 62.878 61.300 -0.071 0.000 1.357 209 I CB -0.454 37.499 38.000 -0.079 0.000 1.051 209 I HN 0.217 nan 8.210 nan 0.000 0.409 210 Y N 1.555 121.791 120.300 -0.107 0.000 2.165 210 Y HA -0.364 4.186 4.550 0.001 0.000 0.286 210 Y C 2.627 178.539 175.900 0.021 0.000 1.155 210 Y CA 2.157 60.236 58.100 -0.034 0.000 1.164 210 Y CB -0.359 38.082 38.460 -0.032 0.000 0.978 210 Y HN 0.143 nan 8.280 nan 0.000 0.513 211 Q N 0.568 120.276 119.800 -0.154 0.000 2.079 211 Q HA -0.110 4.230 4.340 0.001 0.000 0.200 211 Q C 2.081 178.043 176.000 -0.063 0.000 0.974 211 Q CA 2.265 57.997 55.803 -0.119 0.000 0.840 211 Q CB -0.474 28.310 28.738 0.076 0.000 0.898 211 Q HN 0.692 nan 8.270 nan 0.000 0.430 212 I N -0.271 120.272 120.570 -0.044 0.000 2.315 212 I HA -0.225 3.946 4.170 0.001 0.000 0.248 212 I C 2.540 178.609 176.117 -0.080 0.000 1.117 212 I CA 1.105 62.348 61.300 -0.095 0.000 1.404 212 I CB -0.316 37.477 38.000 -0.345 0.000 1.071 212 I HN 0.206 nan 8.210 nan 0.000 0.419 213 R N 0.915 121.347 120.500 -0.113 0.000 2.096 213 R HA -0.223 4.117 4.340 0.001 0.000 0.235 213 R C 2.045 178.334 176.300 -0.018 0.000 1.127 213 R CA 1.930 58.004 56.100 -0.044 0.000 0.968 213 R CB -0.194 30.063 30.300 -0.072 0.000 0.861 213 R HN 0.250 nan 8.270 nan 0.000 0.440 214 D N 0.520 120.819 120.400 -0.168 0.000 2.097 214 D HA -0.164 4.477 4.640 0.001 0.000 0.195 214 D C 1.207 177.501 176.300 -0.010 0.000 0.989 214 D CA 1.528 55.442 54.000 -0.143 0.000 0.827 214 D CB -0.248 40.363 40.800 -0.314 0.000 0.966 214 D HN 0.164 nan 8.370 nan 0.000 0.456 215 D N -0.982 119.437 120.400 0.032 0.000 2.123 215 D HA -0.189 4.451 4.640 0.001 0.000 0.196 215 D C 1.840 178.197 176.300 0.094 0.000 0.992 215 D CA 0.807 54.861 54.000 0.090 0.000 0.833 215 D CB -0.612 40.283 40.800 0.158 0.000 0.954 215 D HN 0.343 nan 8.370 nan 0.000 0.455 216 Y N 1.218 121.514 120.300 -0.007 0.000 2.114 216 Y HA -0.133 4.418 4.550 0.001 0.000 0.284 216 Y C 2.125 178.028 175.900 0.005 0.000 1.143 216 Y CA 1.398 59.496 58.100 -0.003 0.000 1.135 216 Y CB -0.461 37.982 38.460 -0.028 0.000 0.980 216 Y HN -0.080 nan 8.280 nan 0.000 0.499 217 L N 0.523 121.714 121.223 -0.054 0.000 2.201 217 L HA -0.223 4.117 4.340 0.001 0.000 0.212 217 L C 2.459 179.282 176.870 -0.079 0.000 1.105 217 L CA 1.321 56.097 54.840 -0.107 0.000 0.775 217 L CB -0.716 41.357 42.059 0.022 0.000 0.913 217 L HN 0.406 nan 8.230 nan 0.000 0.440 218 N N 0.636 119.315 118.700 -0.035 0.000 2.223 218 N HA -0.166 4.575 4.740 0.001 0.000 0.185 218 N C 1.811 177.305 175.510 -0.028 0.000 1.016 218 N CA 1.208 54.256 53.050 -0.003 0.000 0.863 218 N CB 0.192 38.688 38.487 0.013 0.000 0.983 218 N HN 0.363 nan 8.380 nan 0.000 0.429 219 L N 0.216 121.385 121.223 -0.090 0.000 2.130 219 L HA -0.012 4.328 4.340 0.001 0.000 0.200 219 L C 2.475 179.295 176.870 -0.083 0.000 1.075 219 L CA 0.572 55.357 54.840 -0.092 0.000 0.768 219 L CB -0.445 41.544 42.059 -0.118 0.000 0.933 219 L HN -0.023 nan 8.230 nan 0.000 0.451 220 K N 0.665 120.914 120.400 -0.252 0.000 2.063 220 K HA -0.196 4.124 4.320 0.001 0.000 0.208 220 K C 1.664 178.204 176.600 -0.101 0.000 1.048 220 K CA 1.565 57.701 56.287 -0.252 0.000 0.928 220 K CB -0.252 31.928 32.500 -0.532 0.000 0.713 220 K HN 0.154 nan 8.250 nan 0.000 0.442 221 D N -0.796 119.565 120.400 -0.065 0.000 2.149 221 D HA -0.166 4.474 4.640 0.001 0.000 0.198 221 D C 1.633 177.947 176.300 0.023 0.000 0.990 221 D CA 0.868 54.860 54.000 -0.013 0.000 0.839 221 D CB -0.179 40.628 40.800 0.011 0.000 0.948 221 D HN 0.218 nan 8.370 nan 0.000 0.460 222 F N 1.206 121.102 119.950 -0.090 0.000 2.128 222 F HA -0.025 4.502 4.527 -0.000 0.000 0.295 222 F C 1.416 177.162 175.800 -0.089 0.000 1.100 222 F CA 0.750 58.697 58.000 -0.088 0.000 1.260 222 F CB -0.193 38.770 39.000 -0.062 0.000 1.009 222 F HN -0.159 nan 8.300 nan 0.000 0.476 231 A N 1.091 123.985 122.820 0.123 0.000 2.687 231 A HA -0.257 4.063 4.320 0.001 0.000 0.299 231 A C 1.421 178.951 177.584 -0.091 0.000 1.497 231 A CA 1.062 53.028 52.037 -0.118 0.000 0.751 231 A CB -1.703 16.967 19.000 -0.549 0.000 1.048 231 A HN 0.432 nan 8.150 nan 0.000 0.464 232 E N -0.128 120.081 120.200 0.015 0.000 2.331 232 E HA -0.191 4.159 4.350 0.001 0.000 0.199 232 E C 1.108 177.697 176.600 -0.019 0.000 1.008 232 E CA 1.327 57.723 56.400 -0.007 0.000 0.843 232 E CB -0.088 29.614 29.700 0.003 0.000 0.761 232 E HN 0.817 nan 8.360 nan 0.000 0.507 233 D N 0.188 120.578 120.400 -0.015 0.000 2.218 233 D HA -0.100 4.540 4.640 0.001 0.000 0.204 233 D C 1.955 178.241 176.300 -0.024 0.000 0.976 233 D CA 0.540 54.539 54.000 -0.002 0.000 0.853 233 D CB -0.096 40.712 40.800 0.014 0.000 0.939 233 D HN 0.291 nan 8.370 nan 0.000 0.481 234 I N 0.448 120.978 120.570 -0.066 0.000 2.233 234 I HA -0.191 3.980 4.170 0.001 0.000 0.243 234 I C 2.164 178.244 176.117 -0.060 0.000 1.093 234 I CA 0.945 62.197 61.300 -0.079 0.000 1.380 234 I CB -0.443 37.473 38.000 -0.141 0.000 1.067 234 I HN -0.065 nan 8.210 nan 0.000 0.413 235 T N 0.059 114.576 114.554 -0.061 0.000 2.759 235 T HA -0.245 4.105 4.350 0.001 0.000 0.269 235 T C 1.788 176.472 174.700 -0.026 0.000 1.042 235 T CA 1.464 63.539 62.100 -0.042 0.000 1.140 235 T CB -0.246 68.599 68.868 -0.038 0.000 0.864 235 T HN 0.392 nan 8.240 nan 0.000 0.455 236 E N 0.173 120.362 120.200 -0.017 0.000 2.285 236 E HA 0.043 4.393 4.350 0.001 0.000 0.194 236 E C 1.460 178.062 176.600 0.004 0.000 0.997 236 E CA 0.497 56.895 56.400 -0.003 0.000 0.845 236 E CB -0.139 29.567 29.700 0.009 0.000 0.782 236 E HN 0.548 nan 8.360 nan 0.000 0.491 237 G N 2.330 111.129 108.800 -0.001 0.000 2.137 237 G HA2 -0.327 3.634 3.960 0.001 0.000 0.237 237 G HA3 -0.327 3.634 3.960 0.001 0.000 0.237 237 G C 0.135 175.056 174.900 0.035 0.000 1.002 237 G CA 0.554 45.657 45.100 0.005 0.000 0.702 237 G HN 0.295 nan 8.290 nan 0.000 0.515 238 K N 0.210 120.639 120.400 0.048 0.000 2.448 238 K HA 0.285 4.605 4.320 0.001 0.000 0.278 238 K C 0.860 177.525 176.600 0.109 0.000 1.009 238 K CA -0.558 55.784 56.287 0.092 0.000 0.995 238 K CB 0.068 32.623 32.500 0.092 0.000 0.917 238 K HN 0.016 nan 8.250 nan 0.000 0.481 239 L N 5.337 126.665 121.223 0.176 0.000 2.391 239 L HA 0.053 4.393 4.340 0.001 0.000 0.249 239 L C 0.399 177.400 176.870 0.218 0.000 1.308 239 L CA 0.403 55.340 54.840 0.162 0.000 1.209 239 L CB -1.221 40.965 42.059 0.211 0.000 1.401 239 L HN 0.702 nan 8.230 nan 0.000 0.416 240 S N -0.331 115.458 115.700 0.148 0.000 2.608 240 S HA 0.116 4.586 4.470 0.001 0.000 0.261 240 S C 1.237 175.851 174.600 0.024 0.000 1.314 240 S CA -0.436 57.873 58.200 0.181 0.000 0.992 240 S CB 0.758 64.031 63.200 0.121 0.000 0.935 240 S HN 0.391 nan 8.310 nan 0.000 0.564 241 F N 2.384 122.195 119.950 -0.231 0.000 2.091 241 F HA 0.046 4.573 4.527 0.000 0.000 0.299 241 F C -1.071 174.566 175.800 -0.272 0.000 1.103 241 F CA 1.544 59.197 58.000 -0.577 0.000 1.228 241 F CB -1.320 37.345 39.000 -0.558 0.000 0.984 241 F HN 0.472 nan 8.300 nan 0.000 0.477 242 P HA -0.168 nan 4.420 nan 0.000 0.217 242 P C 1.978 179.247 177.300 -0.052 0.000 1.150 242 P CA 1.346 64.475 63.100 0.047 0.000 0.832 242 P CB -0.065 31.699 31.700 0.106 0.000 0.787 243 I N -1.170 119.358 120.570 -0.070 0.000 2.353 243 I HA -0.127 4.044 4.170 0.001 0.000 0.248 243 I C 2.196 178.224 176.117 -0.148 0.000 1.119 243 I CA 1.283 62.531 61.300 -0.086 0.000 1.417 243 I CB -1.157 36.811 38.000 -0.052 0.000 1.078 243 I HN -0.136 nan 8.210 nan 0.000 0.421 244 V N 0.761 120.539 119.914 -0.228 0.000 2.343 244 V HA -0.298 3.823 4.120 0.001 0.000 0.247 244 V C 2.620 178.519 176.094 -0.325 0.000 1.051 244 V CA 1.962 64.083 62.300 -0.299 0.000 1.036 244 V CB -0.983 30.587 31.823 -0.422 0.000 0.654 244 V HN 0.493 nan 8.190 nan 0.000 0.451 245 H N 0.747 119.525 119.070 -0.487 0.000 2.319 245 H HA -0.175 4.381 4.556 0.000 0.000 0.299 245 H C 2.254 177.422 175.328 -0.267 0.000 1.092 245 H CA 2.094 57.853 56.048 -0.482 0.000 1.302 245 H CB -0.008 29.379 29.762 -0.626 0.000 1.373 245 H HN 0.380 nan 8.280 nan 0.000 0.497 246 A N 1.366 124.083 122.820 -0.171 0.000 1.908 246 A HA -0.123 4.197 4.320 0.001 0.000 0.218 246 A C 2.922 180.457 177.584 -0.081 0.000 1.181 246 A CA 1.480 53.445 52.037 -0.121 0.000 0.627 246 A CB -0.914 18.049 19.000 -0.061 0.000 0.818 246 A HN 0.438 nan 8.150 nan 0.000 0.445 247 L N -0.316 120.842 121.223 -0.108 0.000 2.027 247 L HA -0.178 4.162 4.340 0.001 0.000 0.206 247 L C 2.245 179.122 176.870 0.012 0.000 1.074 247 L CA 1.260 56.071 54.840 -0.048 0.000 0.745 247 L CB -0.571 41.418 42.059 -0.116 0.000 0.898 247 L HN 0.414 nan 8.230 nan 0.000 0.433 248 N N -0.424 118.207 118.700 -0.114 0.000 2.331 248 N HA -0.172 4.568 4.740 0.001 0.000 0.180 248 N C 1.749 177.171 175.510 -0.145 0.000 1.019 248 N CA 1.097 54.068 53.050 -0.132 0.000 0.881 248 N CB -0.138 38.237 38.487 -0.188 0.000 0.972 248 N HN 0.244 nan 8.380 nan 0.000 0.435 249 F N 2.540 122.276 119.950 -0.356 0.000 2.060 249 F HA -0.194 4.333 4.527 0.001 0.000 0.295 249 F C 2.643 178.343 175.800 -0.166 0.000 1.120 249 F CA 1.891 59.691 58.000 -0.334 0.000 1.205 249 F CB -0.725 37.982 39.000 -0.489 0.000 0.986 249 F HN 0.024 nan 8.300 nan 0.000 0.470 250 T N -1.411 113.224 114.554 0.136 0.000 2.759 250 T HA -0.272 4.078 4.350 0.001 0.000 0.269 250 T C 2.020 176.682 174.700 -0.063 0.000 1.042 250 T CA 1.691 63.840 62.100 0.082 0.000 1.140 250 T CB -0.652 68.334 68.868 0.195 0.000 0.864 250 T HN 0.402 nan 8.240 nan 0.000 0.455 251 K N 0.919 121.274 120.400 -0.076 0.000 2.025 251 K HA -0.101 4.219 4.320 0.001 0.000 0.207 251 K C 2.438 178.916 176.600 -0.204 0.000 1.049 251 K CA 1.643 57.804 56.287 -0.210 0.000 0.933 251 K CB -0.577 31.800 32.500 -0.204 0.000 0.714 251 K HN 0.313 nan 8.250 nan 0.000 0.438 252 T N 1.520 115.943 114.554 -0.218 0.000 2.720 252 T HA -0.076 4.275 4.350 0.001 0.000 0.268 252 T C 1.358 175.906 174.700 -0.253 0.000 1.037 252 T CA 1.262 63.224 62.100 -0.230 0.000 1.144 252 T CB -0.004 68.707 68.868 -0.260 0.000 0.864 252 T HN 0.197 nan 8.240 nan 0.000 0.444 253 K N 0.548 120.746 120.400 -0.336 0.000 2.444 253 K HA 0.218 4.538 4.320 0.001 0.000 0.193 253 K C 1.482 177.975 176.600 -0.178 0.000 1.024 253 K CA 0.419 56.528 56.287 -0.296 0.000 1.077 253 K CB -0.096 32.146 32.500 -0.431 0.000 0.833 253 K HN 0.469 nan 8.250 nan 0.000 0.517 254 G N 2.298 111.002 108.800 -0.160 0.000 2.203 254 G HA2 -0.318 3.642 3.960 0.001 0.000 0.263 254 G HA3 -0.318 3.642 3.960 0.001 0.000 0.263 254 G C -0.069 174.782 174.900 -0.083 0.000 1.012 254 G CA 0.165 45.194 45.100 -0.118 0.000 0.749 254 G HN 0.470 nan 8.290 nan 0.000 0.512 255 Q N 0.432 120.192 119.800 -0.067 0.000 3.184 255 Q HA 0.290 4.630 4.340 0.001 0.000 0.288 255 Q C 1.805 177.818 176.000 0.021 0.000 1.412 255 Q CA 0.293 56.092 55.803 -0.006 0.000 0.991 255 Q CB -0.005 28.756 28.738 0.039 0.000 1.688 255 Q HN 0.437 nan 8.270 nan 0.000 0.554 256 T N 0.800 115.351 114.554 -0.005 0.000 2.624 256 T HA -0.243 4.107 4.350 0.001 0.000 0.268 256 T C 1.277 176.014 174.700 0.062 0.000 1.041 256 T CA 1.783 63.889 62.100 0.011 0.000 1.159 256 T CB 0.069 68.930 68.868 -0.011 0.000 0.863 256 T HN 0.460 nan 8.240 nan 0.000 0.434 257 E N 0.980 121.208 120.200 0.046 0.000 2.077 257 E HA -0.108 4.243 4.350 0.001 0.000 0.193 257 E C 2.469 179.104 176.600 0.058 0.000 0.989 257 E CA 1.113 57.541 56.400 0.047 0.000 0.800 257 E CB -0.316 29.404 29.700 0.033 0.000 0.746 257 E HN 0.522 nan 8.360 nan 0.000 0.452 258 Q N -0.983 118.859 119.800 0.069 0.000 2.079 258 Q HA -0.148 4.192 4.340 0.001 0.000 0.200 258 Q C 2.015 178.056 176.000 0.067 0.000 0.974 258 Q CA 1.637 57.479 55.803 0.066 0.000 0.840 258 Q CB -0.342 28.446 28.738 0.082 0.000 0.898 258 Q HN 0.465 nan 8.270 nan 0.000 0.430 259 H N 0.696 119.768 119.070 0.003 0.000 2.289 259 H HA -0.137 4.419 4.556 0.001 0.000 0.296 259 H C 1.442 176.761 175.328 -0.015 0.000 1.091 259 H CA 2.062 58.102 56.048 -0.012 0.000 1.274 259 H CB 0.028 29.776 29.762 -0.023 0.000 1.364 259 H HN 0.192 nan 8.280 nan 0.000 0.490 260 N N 0.089 118.838 118.700 0.082 0.000 2.166 260 N HA -0.130 4.611 4.740 0.001 0.000 0.186 260 N C 1.902 177.393 175.510 -0.032 0.000 1.019 260 N CA 1.275 54.336 53.050 0.017 0.000 0.856 260 N CB -0.317 38.207 38.487 0.062 0.000 0.993 260 N HN 0.479 nan 8.380 nan 0.000 0.426 261 E N 0.955 121.144 120.200 -0.017 0.000 2.106 261 E HA 0.027 4.377 4.350 0.001 0.000 0.192 261 E C 1.898 178.468 176.600 -0.050 0.000 0.984 261 E CA 0.635 57.022 56.400 -0.023 0.000 0.806 261 E CB -0.271 29.426 29.700 -0.005 0.000 0.750 261 E HN 0.339 nan 8.360 nan 0.000 0.458 262 I N 0.111 120.635 120.570 -0.075 0.000 2.163 262 I HA -0.303 3.868 4.170 0.001 0.000 0.243 262 I C 2.267 178.318 176.117 -0.110 0.000 1.085 262 I CA 0.995 62.237 61.300 -0.097 0.000 1.347 262 I CB -0.282 37.642 38.000 -0.127 0.000 1.044 262 I HN 0.155 nan 8.210 nan 0.000 0.408 263 L N 0.050 121.184 121.223 -0.148 0.000 2.012 263 L HA -0.224 4.116 4.340 0.001 0.000 0.210 263 L C 2.782 179.610 176.870 -0.070 0.000 1.073 263 L CA 1.481 56.248 54.840 -0.122 0.000 0.748 263 L CB -0.638 41.338 42.059 -0.139 0.000 0.891 263 L HN 0.171 nan 8.230 nan 0.000 0.431 264 R N 0.045 120.512 120.500 -0.055 0.000 2.091 264 R HA -0.159 4.181 4.340 0.001 0.000 0.238 264 R C 2.277 178.555 176.300 -0.036 0.000 1.136 264 R CA 1.499 57.578 56.100 -0.036 0.000 0.959 264 R CB -0.414 29.871 30.300 -0.025 0.000 0.856 264 R HN 0.336 nan 8.270 nan 0.000 0.437 265 I N 0.672 121.217 120.570 -0.041 0.000 2.252 265 I HA -0.267 3.903 4.170 0.001 0.000 0.245 265 I C 2.158 178.249 176.117 -0.044 0.000 1.102 265 I CA 1.152 62.427 61.300 -0.041 0.000 1.385 265 I CB -0.201 37.772 38.000 -0.045 0.000 1.064 265 I HN 0.137 nan 8.210 nan 0.000 0.414 266 L N 0.170 121.364 121.223 -0.049 0.000 2.042 266 L HA -0.227 4.114 4.340 0.001 0.000 0.210 266 L C 2.401 179.251 176.870 -0.033 0.000 1.076 266 L CA 1.362 56.176 54.840 -0.042 0.000 0.749 266 L CB -0.520 41.514 42.059 -0.043 0.000 0.893 266 L HN 0.271 nan 8.230 nan 0.000 0.432 267 L N -0.609 120.594 121.223 -0.034 0.000 2.456 267 L HA -0.158 4.182 4.340 0.001 0.000 0.224 267 L C 2.275 179.128 176.870 -0.029 0.000 1.148 267 L CA 0.512 55.334 54.840 -0.030 0.000 0.825 267 L CB -0.255 41.786 42.059 -0.030 0.000 0.937 267 L HN 0.303 nan 8.230 nan 0.000 0.450 268 L N -0.681 120.525 121.223 -0.028 0.000 2.291 268 L HA -0.044 4.296 4.340 0.001 0.000 0.214 268 L C 0.677 177.532 176.870 -0.025 0.000 1.120 268 L CA 0.019 54.844 54.840 -0.025 0.000 0.799 268 L CB -0.144 41.901 42.059 -0.023 0.000 0.925 268 L HN 0.253 nan 8.230 nan 0.000 0.446 269 R N 0.592 121.076 120.500 -0.027 0.000 3.264 269 R HA -0.157 4.183 4.340 0.001 0.000 0.251 269 R C 0.203 176.489 176.300 -0.024 0.000 0.971 269 R CA 0.708 56.792 56.100 -0.026 0.000 0.658 269 R CB -2.984 27.301 30.300 -0.024 0.000 1.095 269 R HN 0.225 nan 8.270 nan 0.000 0.443 270 T N -1.538 112.999 114.554 -0.027 0.000 2.909 270 T HA 0.405 4.755 4.350 0.001 0.000 0.286 270 T C 1.005 175.693 174.700 -0.020 0.000 1.002 270 T CA -0.079 62.009 62.100 -0.021 0.000 1.074 270 T CB 1.073 69.929 68.868 -0.020 0.000 0.984 270 T HN 0.250 nan 8.240 nan 0.000 0.495 271 S N 2.292 117.990 115.700 -0.003 0.000 2.539 271 S HA 0.145 4.615 4.470 0.001 0.000 0.221 271 S C 0.213 174.836 174.600 0.039 0.000 0.987 271 S CA -0.424 57.785 58.200 0.015 0.000 0.929 271 S CB 0.078 63.290 63.200 0.020 0.000 0.832 271 S HN 0.783 nan 8.310 nan 0.000 0.492 272 D N 2.907 123.323 120.400 0.027 0.000 2.363 272 D HA 0.009 4.650 4.640 0.001 0.000 0.263 272 D C 1.174 177.514 176.300 0.068 0.000 1.258 272 D CA 0.144 54.170 54.000 0.043 0.000 0.907 272 D CB 0.721 41.536 40.800 0.026 0.000 1.107 272 D HN 0.204 nan 8.370 nan 0.000 0.495 273 K N 3.730 124.204 120.400 0.123 0.000 2.113 273 K HA -0.210 4.110 4.320 0.001 0.000 0.208 273 K C 0.544 177.261 176.600 0.194 0.000 1.047 273 K CA 1.343 57.768 56.287 0.230 0.000 0.928 273 K CB 0.178 32.816 32.500 0.230 0.000 0.716 273 K HN 0.302 nan 8.250 nan 0.000 0.446 274 D N 0.829 121.293 120.400 0.106 0.000 2.178 274 D HA -0.092 4.548 4.640 0.001 0.000 0.202 274 D C 1.976 178.309 176.300 0.055 0.000 0.974 274 D CA 1.089 55.134 54.000 0.075 0.000 0.841 274 D CB -0.042 40.785 40.800 0.045 0.000 0.953 274 D HN 0.376 nan 8.370 nan 0.000 0.478 275 I N 0.571 121.162 120.570 0.036 0.000 2.406 275 I HA -0.157 4.013 4.170 0.001 0.000 0.249 275 I C 2.139 178.247 176.117 -0.014 0.000 1.122 275 I CA 0.728 62.033 61.300 0.007 0.000 1.431 275 I CB -0.085 37.913 38.000 -0.003 0.000 1.087 275 I HN -0.112 nan 8.210 nan 0.000 0.424 276 K N 1.079 121.460 120.400 -0.032 0.000 2.063 276 K HA -0.137 4.184 4.320 0.001 0.000 0.208 276 K C 2.111 178.683 176.600 -0.046 0.000 1.048 276 K CA 1.306 57.516 56.287 -0.128 0.000 0.928 276 K CB -0.225 32.061 32.500 -0.357 0.000 0.713 276 K HN 0.265 nan 8.250 nan 0.000 0.442 277 L N 1.189 122.477 121.223 0.109 0.000 2.083 277 L HA -0.189 4.152 4.340 0.001 0.000 0.209 277 L C 2.605 179.483 176.870 0.014 0.000 1.083 277 L CA 1.225 56.152 54.840 0.144 0.000 0.752 277 L CB -0.365 41.789 42.059 0.159 0.000 0.899 277 L HN 0.173 nan 8.230 nan 0.000 0.433 278 K N 0.326 120.727 120.400 0.002 0.000 2.063 278 K HA -0.240 4.080 4.320 0.001 0.000 0.208 278 K C 2.160 178.729 176.600 -0.052 0.000 1.048 278 K CA 1.461 57.734 56.287 -0.024 0.000 0.928 278 K CB -0.089 32.406 32.500 -0.009 0.000 0.713 278 K HN 0.099 nan 8.250 nan 0.000 0.442 279 L N 1.477 122.667 121.223 -0.056 0.000 2.056 279 L HA -0.067 4.274 4.340 0.001 0.000 0.207 279 L C 1.907 178.723 176.870 -0.091 0.000 1.078 279 L CA 1.444 56.241 54.840 -0.071 0.000 0.749 279 L CB -0.280 41.732 42.059 -0.078 0.000 0.901 279 L HN 0.222 nan 8.230 nan 0.000 0.433 280 I N -0.802 119.713 120.570 -0.091 0.000 2.286 280 I HA -0.329 3.841 4.170 0.001 0.000 0.248 280 I C 2.491 178.492 176.117 -0.194 0.000 1.115 280 I CA 1.235 62.472 61.300 -0.105 0.000 1.392 280 I CB -0.238 37.738 38.000 -0.039 0.000 1.065 280 I HN 0.444 nan 8.210 nan 0.000 0.418 281 Q N 0.450 120.106 119.800 -0.240 0.000 2.124 281 Q HA -0.171 4.170 4.340 0.001 0.000 0.202 281 Q C 2.359 178.141 176.000 -0.364 0.000 0.977 281 Q CA 1.402 56.924 55.803 -0.468 0.000 0.850 281 Q CB 0.010 28.534 28.738 -0.357 0.000 0.901 281 Q HN 0.551 nan 8.270 nan 0.000 0.429 282 I N 0.132 120.605 120.570 -0.162 0.000 2.226 282 I HA -0.275 3.895 4.170 0.001 0.000 0.245 282 I C 1.778 177.851 176.117 -0.073 0.000 1.100 282 I CA 0.779 62.037 61.300 -0.070 0.000 1.374 282 I CB -0.133 37.844 38.000 -0.039 0.000 1.057 282 I HN 0.207 nan 8.210 nan 0.000 0.413 283 L N 0.394 121.558 121.223 -0.100 0.000 2.201 283 L HA -0.164 4.177 4.340 0.001 0.000 0.212 283 L C 2.377 179.203 176.870 -0.074 0.000 1.105 283 L CA 1.634 56.427 54.840 -0.078 0.000 0.775 283 L CB -0.619 41.402 42.059 -0.064 0.000 0.913 283 L HN 0.205 nan 8.230 nan 0.000 0.440 284 E N -0.993 119.129 120.200 -0.131 0.000 2.075 284 E HA -0.054 4.296 4.350 0.001 0.000 0.190 284 E C 2.078 178.780 176.600 0.169 0.000 0.969 284 E CA 0.945 57.306 56.400 -0.065 0.000 0.815 284 E CB -0.121 29.441 29.700 -0.229 0.000 0.776 284 E HN 0.448 nan 8.360 nan 0.000 0.457 285 F N -0.310 119.634 119.950 -0.011 0.000 2.473 285 F HA 0.075 4.602 4.527 0.000 0.000 0.294 285 F C 2.066 177.861 175.800 -0.009 0.000 1.103 285 F CA 0.138 58.135 58.000 -0.005 0.000 1.442 285 F CB 0.324 39.328 39.000 0.006 0.000 1.097 285 F HN 0.133 nan 8.300 nan 0.000 0.547 286 D N 0.360 120.853 120.400 0.155 0.000 2.414 286 D HA -0.094 4.546 4.640 0.001 0.000 0.237 286 D C 2.036 178.315 176.300 -0.034 0.000 0.975 286 D CA 1.897 55.953 54.000 0.095 0.000 0.917 286 D CB -0.013 40.845 40.800 0.096 0.000 1.061 286 D HN 0.202 nan 8.370 nan 0.000 0.480 287 T N -2.438 112.005 114.554 -0.186 0.000 3.022 287 T HA 0.086 4.436 4.350 0.001 0.000 0.250 287 T C 0.910 175.311 174.700 -0.498 0.000 1.060 287 T CA 0.404 62.118 62.100 -0.643 0.000 1.013 287 T CB -0.368 68.244 68.868 -0.427 0.000 0.982 287 T HN 0.288 nan 8.240 nan 0.000 0.508 288 N N 0.486 119.074 118.700 -0.187 0.000 2.727 288 N HA -0.214 4.527 4.740 0.001 0.000 0.249 288 N C 0.381 175.835 175.510 -0.094 0.000 1.048 288 N CA 0.354 53.356 53.050 -0.079 0.000 0.714 288 N CB -0.904 37.552 38.487 -0.052 0.000 0.959 288 N HN 0.448 nan 8.380 nan 0.000 0.544 289 S N -0.241 115.406 115.700 -0.087 0.000 2.436 289 S HA 0.017 4.488 4.470 0.001 0.000 0.228 289 S C 1.870 176.481 174.600 0.020 0.000 1.014 289 S CA 0.360 58.496 58.200 -0.106 0.000 0.950 289 S CB 0.219 63.434 63.200 0.025 0.000 0.784 289 S HN 0.356 nan 8.310 nan 0.000 0.504 290 L N 1.028 122.298 121.223 0.078 0.000 2.072 290 L HA -0.027 4.313 4.340 0.001 0.000 0.205 290 L C 2.819 179.813 176.870 0.207 0.000 1.079 290 L CA 1.139 56.109 54.840 0.216 0.000 0.752 290 L CB -0.710 41.452 42.059 0.170 0.000 0.906 290 L HN 0.318 nan 8.230 nan 0.000 0.436 291 A N -0.562 122.325 122.820 0.113 0.000 1.933 291 A HA -0.290 4.030 4.320 0.001 0.000 0.218 291 A C 2.198 179.797 177.584 0.025 0.000 1.175 291 A CA 1.505 53.580 52.037 0.063 0.000 0.628 291 A CB -0.891 18.143 19.000 0.057 0.000 0.814 291 A HN 0.485 nan 8.150 nan 0.000 0.444 292 Y N 1.238 121.469 120.300 -0.114 0.000 2.224 292 Y HA -0.184 4.366 4.550 0.000 0.000 0.289 292 Y C 2.532 178.404 175.900 -0.046 0.000 1.146 292 Y CA 2.310 60.319 58.100 -0.152 0.000 1.182 292 Y CB -0.468 37.682 38.460 -0.515 0.000 0.983 292 Y HN 0.306 nan 8.280 nan 0.000 0.524 293 T N 0.231 114.847 114.554 0.103 0.000 2.857 293 T HA -0.133 4.218 4.350 0.001 0.000 0.266 293 T C 1.816 176.369 174.700 -0.245 0.000 1.048 293 T CA 1.402 63.526 62.100 0.040 0.000 1.139 293 T CB -0.191 68.782 68.868 0.176 0.000 0.874 293 T HN 0.264 nan 8.240 nan 0.000 0.455 294 K N 1.572 121.772 120.400 -0.333 0.000 2.032 294 K HA -0.150 4.171 4.320 0.001 0.000 0.209 294 K C 2.344 178.790 176.600 -0.257 0.000 1.048 294 K CA 1.403 57.429 56.287 -0.436 0.000 0.927 294 K CB -0.195 32.135 32.500 -0.283 0.000 0.712 294 K HN 0.270 nan 8.250 nan 0.000 0.441 295 N N -0.248 118.338 118.700 -0.190 0.000 2.188 295 N HA -0.183 4.557 4.740 0.001 0.000 0.184 295 N C 1.890 177.290 175.510 -0.183 0.000 1.018 295 N CA 1.032 53.979 53.050 -0.171 0.000 0.858 295 N CB -0.111 38.279 38.487 -0.163 0.000 0.989 295 N HN 0.185 nan 8.380 nan 0.000 0.426 296 F N 1.857 121.583 119.950 -0.372 0.000 2.102 296 F HA -0.030 4.497 4.527 0.001 0.000 0.298 296 F C 2.283 177.910 175.800 -0.289 0.000 1.105 296 F CA 1.113 58.910 58.000 -0.339 0.000 1.239 296 F CB -0.208 38.573 39.000 -0.365 0.000 0.991 296 F HN -0.016 nan 8.300 nan 0.000 0.474 297 I N 0.210 120.709 120.570 -0.119 0.000 2.208 297 I HA -0.377 3.793 4.170 0.001 0.000 0.245 297 I C 1.990 178.000 176.117 -0.177 0.000 1.097 297 I CA 1.917 63.115 61.300 -0.170 0.000 1.363 297 I CB -0.747 37.115 38.000 -0.229 0.000 1.051 297 I HN 0.236 nan 8.210 nan 0.000 0.413 298 N N 0.182 118.776 118.700 -0.177 0.000 2.069 298 N HA -0.241 4.499 4.740 0.001 0.000 0.191 298 N C 1.903 177.321 175.510 -0.153 0.000 1.031 298 N CA 1.112 54.075 53.050 -0.145 0.000 0.852 298 N CB -0.077 38.333 38.487 -0.128 0.000 1.018 298 N HN 0.382 nan 8.380 nan 0.000 0.423 299 Q N 0.442 120.118 119.800 -0.206 0.000 2.135 299 Q HA -0.114 4.227 4.340 0.001 0.000 0.204 299 Q C 2.090 177.958 176.000 -0.220 0.000 0.981 299 Q CA 0.958 56.627 55.803 -0.224 0.000 0.856 299 Q CB -0.017 28.532 28.738 -0.316 0.000 0.902 299 Q HN 0.447 nan 8.270 nan 0.000 0.425 300 L N -0.434 120.635 121.223 -0.257 0.000 2.056 300 L HA -0.161 4.179 4.340 0.001 0.000 0.207 300 L C 2.308 179.108 176.870 -0.117 0.000 1.078 300 L CA 0.703 55.424 54.840 -0.197 0.000 0.749 300 L CB -0.422 41.521 42.059 -0.193 0.000 0.901 300 L HN 0.106 nan 8.230 nan 0.000 0.433 301 V N 0.144 119.996 119.914 -0.104 0.000 2.407 301 V HA -0.248 3.872 4.120 0.001 0.000 0.248 301 V C 2.138 178.204 176.094 -0.046 0.000 1.055 301 V CA 1.651 63.914 62.300 -0.061 0.000 1.049 301 V CB -0.703 31.086 31.823 -0.056 0.000 0.662 301 V HN 0.489 nan 8.190 nan 0.000 0.455 302 N N -0.010 118.651 118.700 -0.066 0.000 2.289 302 N HA -0.097 4.643 4.740 0.001 0.000 0.184 302 N C 1.701 177.187 175.510 -0.040 0.000 1.016 302 N CA 1.280 54.299 53.050 -0.052 0.000 0.872 302 N CB -0.374 38.074 38.487 -0.066 0.000 0.973 302 N HN 0.458 nan 8.380 nan 0.000 0.433 303 M N -0.293 119.278 119.600 -0.048 0.000 2.358 303 M HA -0.035 4.446 4.480 0.001 0.000 0.264 303 M C 1.465 177.766 176.300 0.003 0.000 1.064 303 M CA 1.059 56.340 55.300 -0.030 0.000 1.093 303 M CB -0.048 32.527 32.600 -0.041 0.000 1.401 303 M HN 0.102 nan 8.290 nan 0.000 0.440 304 I N -0.732 119.849 120.570 0.018 0.000 2.729 304 I HA -0.122 4.049 4.170 0.001 0.000 0.256 304 I C 1.871 178.006 176.117 0.030 0.000 1.115 304 I CA 0.678 62.012 61.300 0.057 0.000 1.446 304 I CB -0.151 37.915 38.000 0.111 0.000 1.176 304 I HN 0.092 nan 8.210 nan 0.000 0.446 305 K N 1.046 121.455 120.400 0.015 0.000 2.574 305 K HA -0.003 4.318 4.320 0.001 0.000 0.193 305 K C -0.033 176.564 176.600 -0.005 0.000 1.035 305 K CA 0.515 56.804 56.287 0.005 0.000 0.982 305 K CB -0.041 32.458 32.500 -0.002 0.000 0.795 305 K HN 0.326 nan 8.250 nan 0.000 0.491 306 N N 0.000 118.696 118.700 -0.007 0.000 1.763 306 N HA 0.000 4.740 4.740 0.001 0.000 0.220 306 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 306 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 306 N HN 0.000 nan 8.380 nan 0.000 0.667