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 3edx_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVEGWDAEKG IAPWQVMLFR SPQELLcGAS LISDRWVLTA AHcITENDLL DATA SEQUENCE VRIGKHSRTR YRNVEKISML EKIYVHPRYN WENLDRDIAL LKLKKPVPFS DATA SEQUENCE DYIHPVCLPD KQTLLRAGYK GRVTGWGNLR ETWEIQPSVL QVVNLPIVER DATA SEQUENCE PVcKASTRIR ITDNMFcAFK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSA DATA SEQUENCE GAXGcRKGKY GFYTHVFRLK RWIQKVIDQF G 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.128 176.117 0.018 0.000 1.063 16 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 16 I CB 0.000 37.956 38.000 -0.074 0.000 1.214 17 V N 5.920 125.863 119.914 0.049 0.000 2.509 17 V HA 0.373 4.493 4.120 -0.001 0.000 0.284 17 V C 0.647 176.797 176.094 0.093 0.000 1.047 17 V CA -0.187 62.154 62.300 0.068 0.000 0.952 17 V CB 1.281 33.149 31.823 0.074 0.000 0.988 17 V HN 0.881 nan 8.190 nan 0.000 0.469 18 E N 1.375 121.634 120.200 0.099 0.000 2.791 18 E HA -0.179 4.171 4.350 -0.001 0.000 0.271 18 E C 0.535 177.260 176.600 0.209 0.000 1.044 18 E CA 1.082 57.566 56.400 0.140 0.000 0.814 18 E CB -1.397 28.382 29.700 0.131 0.000 1.400 18 E HN 1.001 nan 8.360 nan 0.000 0.423 19 G N -0.631 108.242 108.800 0.121 0.000 2.606 19 G HA2 0.636 4.596 3.960 -0.001 0.000 0.262 19 G HA3 0.636 4.596 3.960 -0.001 0.000 0.262 19 G C -0.285 174.742 174.900 0.212 0.000 1.394 19 G CA -0.103 44.996 45.100 -0.002 0.000 1.044 19 G HN 0.194 nan 8.290 nan 0.000 0.553 20 W N -2.084 119.228 121.300 0.020 0.000 3.075 20 W HA 0.575 5.235 4.660 -0.001 0.000 0.334 20 W C -1.595 174.925 176.519 0.002 0.000 1.243 20 W CA -1.313 56.040 57.345 0.015 0.000 1.170 20 W CB 0.451 29.924 29.460 0.022 0.000 1.452 20 W HN 0.339 nan 8.180 nan 0.000 0.572 21 D N 1.799 122.321 120.400 0.204 0.000 2.493 21 D HA 0.341 4.981 4.640 -0.001 0.000 0.240 21 D C 0.380 176.761 176.300 0.134 0.000 1.142 21 D CA 0.838 54.906 54.000 0.112 0.000 0.872 21 D CB 0.943 41.831 40.800 0.147 0.000 1.173 21 D HN 0.689 nan 8.370 nan 0.000 0.467 22 A N 3.181 126.025 122.820 0.040 0.000 2.371 22 A HA 0.265 4.584 4.320 -0.001 0.000 0.257 22 A C 0.383 178.061 177.584 0.157 0.000 1.089 22 A CA -0.529 51.533 52.037 0.041 0.000 0.794 22 A CB 0.351 19.305 19.000 -0.077 0.000 1.029 22 A HN 0.548 nan 8.150 nan 0.000 0.488 23 E N 1.274 121.517 120.200 0.071 0.000 2.349 23 E HA 0.202 4.552 4.350 -0.001 0.000 0.265 23 E C -0.464 176.086 176.600 -0.084 0.000 1.064 23 E CA -0.517 55.891 56.400 0.013 0.000 0.886 23 E CB 0.750 30.460 29.700 0.016 0.000 1.036 23 E HN 0.532 nan 8.360 nan 0.000 0.413 24 K N 0.552 120.845 120.400 -0.178 0.000 2.485 24 K HA 0.024 4.344 4.320 -0.001 0.000 0.277 24 K C 0.897 177.452 176.600 -0.075 0.000 0.990 24 K CA 0.958 57.147 56.287 -0.163 0.000 0.994 24 K CB 0.259 32.717 32.500 -0.069 0.000 0.906 24 K HN 0.848 nan 8.250 nan 0.000 0.488 25 G N 2.730 111.507 108.800 -0.039 0.000 2.166 25 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.260 25 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.260 25 G C 0.662 175.377 174.900 -0.309 0.000 0.986 25 G CA 0.502 45.486 45.100 -0.194 0.000 0.683 25 G HN 0.741 nan 8.290 nan 0.000 0.527 26 I N -0.066 120.332 120.570 -0.288 0.000 2.546 26 I HA 0.303 4.473 4.170 -0.001 0.000 0.255 26 I C 1.661 177.354 176.117 -0.706 0.000 1.163 26 I CA 1.568 62.645 61.300 -0.371 0.000 1.457 26 I CB -0.017 37.846 38.000 -0.227 0.000 1.092 26 I HN 0.490 nan 8.210 nan 0.000 0.434 27 A N 1.161 123.491 122.820 -0.818 0.000 3.370 27 A HA 0.405 4.725 4.320 -0.001 0.000 0.295 27 A C -1.807 175.011 177.584 -1.277 0.000 1.030 27 A CA -0.739 50.413 52.037 -1.476 0.000 0.883 27 A CB -0.204 18.264 19.000 -0.887 0.000 1.191 27 A HN 0.102 nan 8.150 nan 0.000 0.507 28 P HA -0.136 nan 4.420 nan 0.000 0.234 28 P C 0.461 177.638 177.300 -0.206 0.000 1.162 28 P CA 0.937 63.772 63.100 -0.441 0.000 0.759 28 P CB -0.327 31.199 31.700 -0.290 0.000 0.813 29 W N -1.383 119.920 121.300 0.005 0.000 3.177 29 W HA 0.433 5.092 4.660 -0.001 0.000 0.309 29 W C 0.593 177.151 176.519 0.064 0.000 1.224 29 W CA -0.637 56.729 57.345 0.036 0.000 1.718 29 W CB -1.329 28.139 29.460 0.012 0.000 1.078 29 W HN -0.198 nan 8.180 nan 0.000 0.618 30 Q N 2.425 122.234 119.800 0.015 0.000 2.300 30 Q HA 0.289 4.629 4.340 -0.001 0.000 0.280 30 Q C -0.698 175.443 176.000 0.234 0.000 1.033 30 Q CA 0.416 56.288 55.803 0.116 0.000 0.903 30 Q CB 0.856 29.537 28.738 -0.096 0.000 1.195 30 Q HN 0.130 nan 8.270 nan 0.000 0.386 31 V N 5.383 125.473 119.914 0.292 0.000 2.823 31 V HA 0.453 4.573 4.120 -0.001 0.000 0.312 31 V C -0.422 175.887 176.094 0.359 0.000 1.072 31 V CA -0.904 61.569 62.300 0.287 0.000 0.937 31 V CB 1.977 33.930 31.823 0.217 0.000 1.013 31 V HN 0.933 nan 8.190 nan 0.000 0.430 32 M N 4.271 124.014 119.600 0.238 0.000 2.149 32 M HA 0.547 5.026 4.480 -0.001 0.000 0.342 32 M C -1.508 174.860 176.300 0.112 0.000 1.068 32 M CA -0.878 54.504 55.300 0.136 0.000 0.991 32 M CB 1.246 33.688 32.600 -0.263 0.000 1.596 32 M HN 0.598 nan 8.290 nan 0.000 0.439 33 L N 6.398 127.702 121.223 0.136 0.000 2.283 33 L HA 0.429 4.768 4.340 -0.001 0.000 0.287 33 L C -1.818 175.135 176.870 0.138 0.000 1.073 33 L CA 0.471 55.376 54.840 0.108 0.000 0.822 33 L CB 0.263 42.363 42.059 0.068 0.000 1.186 33 L HN 0.650 nan 8.230 nan 0.000 0.436 34 F N 4.915 124.824 119.950 -0.068 0.000 2.469 34 F HA 0.543 5.070 4.527 -0.001 0.000 0.332 34 F C 0.640 176.391 175.800 -0.082 0.000 1.103 34 F CA -0.630 57.315 58.000 -0.093 0.000 0.979 34 F CB 1.174 40.101 39.000 -0.122 0.000 1.137 34 F HN 0.541 nan 8.300 nan 0.000 0.463 35 R N 1.527 121.744 120.500 -0.472 0.000 2.542 35 R HA 0.321 4.661 4.340 -0.001 0.000 0.227 35 R C -0.382 175.748 176.300 -0.285 0.000 1.257 35 R CA -0.491 55.417 56.100 -0.321 0.000 1.053 35 R CB 0.900 30.999 30.300 -0.336 0.000 1.463 35 R HN 0.595 nan 8.270 nan 0.000 0.550 36 S N 1.681 117.321 115.700 -0.100 0.000 2.455 36 S HA 0.212 4.682 4.470 -0.001 0.000 0.278 36 S C -1.878 172.663 174.600 -0.098 0.000 1.216 36 S CA -1.447 56.698 58.200 -0.091 0.000 1.055 36 S CB 0.328 63.492 63.200 -0.061 0.000 0.939 36 S HN 0.387 nan 8.310 nan 0.000 0.494 37 P HA 0.131 nan 4.420 nan 0.000 0.271 37 P C -0.776 176.406 177.300 -0.197 0.000 1.216 37 P CA -0.391 62.636 63.100 -0.123 0.000 0.776 37 P CB 0.436 32.071 31.700 -0.109 0.000 0.881 38 Q N 1.889 121.574 119.800 -0.191 0.000 2.274 38 Q HA 0.115 4.454 4.340 -0.001 0.000 0.280 38 Q C 0.280 175.971 176.000 -0.517 0.000 1.047 38 Q CA 0.744 56.344 55.803 -0.339 0.000 0.907 38 Q CB 0.297 29.008 28.738 -0.045 0.000 1.171 38 Q HN 0.548 nan 8.270 nan 0.000 0.381 39 E N 1.285 120.865 120.200 -1.033 0.000 2.388 39 E HA 0.258 4.607 4.350 -0.001 0.000 0.281 39 E C -1.639 174.475 176.600 -0.809 0.000 1.046 39 E CA -0.977 54.988 56.400 -0.725 0.000 0.825 39 E CB 0.478 29.959 29.700 -0.365 0.000 1.243 39 E HN 0.327 nan 8.360 nan 0.000 0.438 40 L N 3.012 124.047 121.223 -0.313 0.000 2.418 40 L HA 0.246 4.586 4.340 -0.001 0.000 0.274 40 L C -0.430 176.384 176.870 -0.094 0.000 1.135 40 L CA 0.220 55.012 54.840 -0.080 0.000 0.870 40 L CB 0.286 42.352 42.059 0.011 0.000 1.154 40 L HN 0.851 nan 8.230 nan 0.000 0.462 41 L N 3.842 125.026 121.223 -0.065 0.000 2.262 41 L HA 0.246 4.586 4.340 -0.001 0.000 0.197 41 L C 0.435 177.307 176.870 0.004 0.000 1.073 41 L CA 0.298 55.107 54.840 -0.051 0.000 0.800 41 L CB 0.141 42.158 42.059 -0.070 0.000 0.987 41 L HN 0.635 nan 8.230 nan 0.000 0.470 42 c N -2.009 116.618 118.600 0.044 0.000 3.314 42 c HA 0.623 5.193 4.570 -0.001 0.000 0.344 42 c C 0.326 174.505 174.090 0.147 0.000 1.461 42 c CA -1.031 55.340 56.329 0.070 0.000 1.249 42 c CB 0.992 43.502 42.510 0.000 0.000 1.632 42 c HN 0.425 nan 8.230 nan 0.000 0.452 43 G N -0.035 108.860 108.800 0.158 0.000 2.522 43 G HA2 0.855 4.814 3.960 -0.001 0.000 0.304 43 G HA3 0.855 4.814 3.960 -0.001 0.000 0.304 43 G C -0.724 174.281 174.900 0.175 0.000 1.210 43 G CA 0.416 45.648 45.100 0.220 0.000 0.960 43 G HN 1.654 nan 8.290 nan 0.000 0.497 44 A N -0.878 122.065 122.820 0.206 0.000 2.540 44 A HA 0.810 5.129 4.320 -0.001 0.000 0.291 44 A C -0.399 177.321 177.584 0.226 0.000 1.083 44 A CA 0.124 52.275 52.037 0.190 0.000 0.650 44 A CB 0.970 20.071 19.000 0.168 0.000 1.292 44 A HN 2.058 nan 8.150 nan 0.000 0.435 45 S N -0.505 115.331 115.700 0.226 0.000 2.570 45 S HA 0.746 5.215 4.470 -0.001 0.000 0.286 45 S C -1.188 173.559 174.600 0.245 0.000 1.099 45 S CA -0.617 57.740 58.200 0.262 0.000 0.913 45 S CB 1.508 64.851 63.200 0.237 0.000 1.085 45 S HN 1.720 nan 8.310 nan 0.000 0.480 46 L N 2.727 124.115 121.223 0.276 0.000 2.275 46 L HA 0.577 4.916 4.340 -0.001 0.000 0.288 46 L C 0.423 177.417 176.870 0.207 0.000 1.046 46 L CA -0.428 54.561 54.840 0.248 0.000 0.805 46 L CB 0.742 42.959 42.059 0.264 0.000 1.193 46 L HN 0.879 nan 8.230 nan 0.000 0.426 47 I N 0.918 121.611 120.570 0.205 0.000 4.227 47 I HA 0.436 4.606 4.170 -0.001 0.000 0.334 47 I C 0.187 176.404 176.117 0.167 0.000 1.341 47 I CA 0.183 61.574 61.300 0.151 0.000 1.123 47 I CB 0.187 38.275 38.000 0.148 0.000 1.097 47 I HN 0.581 nan 8.210 nan 0.000 0.399 48 S N 0.579 116.426 115.700 0.245 0.000 2.655 48 S HA 0.173 4.643 4.470 -0.001 0.000 0.266 48 S C -0.351 174.457 174.600 0.347 0.000 1.149 48 S CA -0.036 58.342 58.200 0.297 0.000 0.818 48 S CB 0.964 64.360 63.200 0.327 0.000 1.130 48 S HN 0.260 nan 8.310 nan 0.000 0.476 49 D N -0.219 120.378 120.400 0.328 0.000 2.352 49 D HA 0.110 4.749 4.640 -0.001 0.000 0.232 49 D C 0.991 177.299 176.300 0.013 0.000 1.055 49 D CA 0.259 54.319 54.000 0.100 0.000 0.891 49 D CB -0.188 40.436 40.800 -0.294 0.000 0.897 49 D HN 0.547 nan 8.370 nan 0.000 0.529 50 R N -1.955 118.570 120.500 0.043 0.000 2.582 50 R HA 0.166 4.506 4.340 -0.001 0.000 0.285 50 R C -0.558 175.527 176.300 -0.358 0.000 0.940 50 R CA -0.310 55.684 56.100 -0.176 0.000 1.072 50 R CB 0.537 30.685 30.300 -0.253 0.000 1.527 50 R HN 0.054 nan 8.270 nan 0.000 0.538 51 W N 0.911 122.261 121.300 0.084 0.000 2.632 51 W HA 0.549 5.208 4.660 -0.000 0.000 0.328 51 W C -0.452 176.129 176.519 0.104 0.000 1.044 51 W CA -0.636 56.761 57.345 0.088 0.000 1.225 51 W CB 1.783 31.293 29.460 0.084 0.000 1.396 51 W HN -0.360 nan 8.180 nan 0.000 0.499 52 V N 4.354 124.475 119.914 0.346 0.000 2.735 52 V HA 0.453 4.573 4.120 -0.001 0.000 0.310 52 V C -1.000 175.266 176.094 0.288 0.000 1.061 52 V CA -1.053 61.406 62.300 0.264 0.000 0.913 52 V CB 1.814 33.744 31.823 0.178 0.000 1.005 52 V HN 0.278 nan 8.190 nan 0.000 0.428 53 L N 3.237 124.609 121.223 0.248 0.000 2.325 53 L HA 0.907 5.247 4.340 -0.001 0.000 0.278 53 L C 0.054 177.043 176.870 0.199 0.000 1.023 53 L CA 0.808 55.792 54.840 0.239 0.000 0.811 53 L CB 1.887 44.081 42.059 0.224 0.000 1.249 53 L HN 0.915 nan 8.230 nan 0.000 0.431 54 T N 1.869 116.530 114.554 0.178 0.000 2.648 54 T HA 0.790 5.140 4.350 -0.001 0.000 0.304 54 T C -1.589 173.153 174.700 0.069 0.000 1.312 54 T CA 0.027 62.196 62.100 0.114 0.000 1.023 54 T CB 1.038 69.954 68.868 0.079 0.000 1.612 54 T HN 0.791 nan 8.240 nan 0.000 0.487 55 A N 0.547 123.351 122.820 -0.027 0.000 2.310 55 A HA 0.754 5.073 4.320 -0.001 0.000 0.299 55 A C 1.429 178.890 177.584 -0.205 0.000 1.147 55 A CA 0.276 52.255 52.037 -0.098 0.000 0.818 55 A CB 0.489 19.381 19.000 -0.180 0.000 1.096 55 A HN 1.204 nan 8.150 nan 0.000 0.495 56 A N 1.310 123.970 122.820 -0.266 0.000 1.933 56 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 56 A C 1.783 179.093 177.584 -0.457 0.000 1.175 56 A CA 1.792 53.536 52.037 -0.488 0.000 0.628 56 A CB -1.014 17.352 19.000 -1.057 0.000 0.814 56 A HN 1.107 nan 8.150 nan 0.000 0.444 57 H N -1.736 117.146 119.070 -0.312 0.000 2.561 57 H HA -0.050 4.505 4.556 -0.001 0.000 0.278 57 H C 1.674 176.987 175.328 -0.025 0.000 1.014 57 H CA 1.290 57.320 56.048 -0.031 0.000 1.211 57 H CB -0.758 29.086 29.762 0.137 0.000 1.365 57 H HN 0.417 nan 8.280 nan 0.000 0.594 58 c N 0.720 119.038 118.600 -0.470 0.000 2.468 58 c HA 0.182 4.751 4.570 -0.001 0.000 0.277 58 c C 1.228 175.234 174.090 -0.141 0.000 1.400 58 c CA -0.271 55.874 56.329 -0.307 0.000 1.770 58 c CB -0.676 41.668 42.510 -0.276 0.000 1.905 58 c HN 0.316 nan 8.230 nan 0.000 0.519 59 I N 0.339 120.834 120.570 -0.125 0.000 2.924 59 I HA 0.350 4.520 4.170 -0.001 0.000 0.316 59 I C 0.867 176.948 176.117 -0.060 0.000 1.014 59 I CA 0.201 61.455 61.300 -0.076 0.000 1.106 59 I CB 1.047 39.013 38.000 -0.057 0.000 1.311 59 I HN 0.110 nan 8.210 nan 0.000 0.502 60 T N -1.070 113.455 114.554 -0.049 0.000 2.937 60 T HA 0.402 4.751 4.350 -0.001 0.000 0.283 60 T C 0.827 175.493 174.700 -0.057 0.000 1.012 60 T CA -0.472 61.596 62.100 -0.052 0.000 0.997 60 T CB 1.088 69.927 68.868 -0.047 0.000 1.136 60 T HN 0.474 nan 8.240 nan 0.000 0.551 61 E N 0.994 121.152 120.200 -0.069 0.000 2.136 61 E HA -0.206 4.143 4.350 -0.001 0.000 0.202 61 E C 1.678 178.243 176.600 -0.058 0.000 1.019 61 E CA 2.237 58.594 56.400 -0.072 0.000 0.819 61 E CB -0.678 28.969 29.700 -0.087 0.000 0.739 61 E HN 0.775 nan 8.360 nan 0.000 0.458 62 N N 0.200 118.869 118.700 -0.052 0.000 2.463 62 N HA -0.042 4.698 4.740 -0.001 0.000 0.181 62 N C 0.551 176.035 175.510 -0.043 0.000 1.078 62 N CA 0.838 53.860 53.050 -0.045 0.000 0.902 62 N CB 0.256 38.718 38.487 -0.042 0.000 0.970 62 N HN 0.121 nan 8.380 nan 0.000 0.451 63 D N 0.118 120.491 120.400 -0.046 0.000 2.289 63 D HA 0.075 4.714 4.640 -0.001 0.000 0.207 63 D C 0.463 176.734 176.300 -0.049 0.000 0.966 63 D CA 0.603 54.573 54.000 -0.050 0.000 0.868 63 D CB 0.433 41.200 40.800 -0.056 0.000 0.943 63 D HN 0.256 nan 8.370 nan 0.000 0.514 64 L N -0.319 120.882 121.223 -0.037 0.000 2.271 64 L HA 0.598 4.938 4.340 -0.001 0.000 0.265 64 L C -0.320 176.552 176.870 0.004 0.000 1.013 64 L CA -0.956 53.873 54.840 -0.018 0.000 0.820 64 L CB 1.848 43.897 42.059 -0.018 0.000 1.352 64 L HN -0.283 nan 8.230 nan 0.000 0.443 65 L N 0.533 121.782 121.223 0.043 0.000 2.479 65 L HA 0.731 5.071 4.340 -0.001 0.000 0.255 65 L C -1.169 175.735 176.870 0.057 0.000 1.026 65 L CA -1.035 53.830 54.840 0.040 0.000 0.842 65 L CB 2.661 44.754 42.059 0.057 0.000 1.444 65 L HN 0.401 nan 8.230 nan 0.000 0.409 66 V N -1.185 118.742 119.914 0.023 0.000 2.656 66 V HA 0.655 4.774 4.120 -0.001 0.000 0.307 66 V C -0.783 175.306 176.094 -0.007 0.000 1.051 66 V CA -0.750 61.569 62.300 0.033 0.000 0.893 66 V CB 1.848 33.699 31.823 0.047 0.000 0.999 66 V HN 0.700 nan 8.190 nan 0.000 0.426 67 R N 4.617 125.099 120.500 -0.030 0.000 2.310 67 R HA 0.695 5.034 4.340 -0.001 0.000 0.324 67 R C -1.141 175.165 176.300 0.011 0.000 0.955 67 R CA -0.480 55.573 56.100 -0.079 0.000 0.830 67 R CB 2.027 32.182 30.300 -0.242 0.000 1.154 67 R HN 0.792 nan 8.270 nan 0.000 0.458 68 I N 0.392 120.988 120.570 0.044 0.000 2.441 68 I HA 0.340 4.509 4.170 -0.001 0.000 0.295 68 I C 0.975 177.160 176.117 0.114 0.000 0.994 68 I CA -0.458 60.906 61.300 0.106 0.000 1.144 68 I CB 2.035 40.107 38.000 0.119 0.000 1.314 68 I HN 0.869 nan 8.210 nan 0.000 0.445 69 G N 3.736 112.627 108.800 0.152 0.000 2.171 69 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.238 69 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.238 69 G C -0.053 174.929 174.900 0.137 0.000 1.039 69 G CA -0.384 44.811 45.100 0.159 0.000 0.759 69 G HN 0.602 nan 8.290 nan 0.000 0.501 70 K N -1.445 119.073 120.400 0.196 0.000 2.087 70 K HA 0.643 4.963 4.320 -0.001 0.000 0.255 70 K C 0.712 177.557 176.600 0.408 0.000 0.988 70 K CA -0.532 55.884 56.287 0.216 0.000 0.915 70 K CB 1.378 33.930 32.500 0.087 0.000 1.043 70 K HN 0.303 nan 8.250 nan 0.000 0.457 71 H N -0.385 118.824 119.070 0.231 0.000 1.920 71 H HA 0.120 4.676 4.556 -0.001 0.000 0.186 71 H C 0.143 175.677 175.328 0.344 0.000 0.924 71 H CA 0.297 56.487 56.048 0.236 0.000 1.039 71 H CB 0.090 29.897 29.762 0.074 0.000 1.126 71 H HN 0.478 nan 8.280 nan 0.000 0.379 72 S N 0.768 116.529 115.700 0.101 0.000 2.563 72 S HA -0.007 4.463 4.470 -0.001 0.000 0.284 72 S C 1.492 176.085 174.600 -0.012 0.000 1.331 72 S CA 0.076 58.284 58.200 0.013 0.000 1.047 72 S CB 0.577 63.781 63.200 0.006 0.000 0.859 72 S HN 0.578 nan 8.310 nan 0.000 0.514 73 R N 1.722 122.206 120.500 -0.027 0.000 2.153 73 R HA -0.023 4.317 4.340 -0.001 0.000 0.218 73 R C 1.572 177.710 176.300 -0.270 0.000 1.072 73 R CA 1.775 57.717 56.100 -0.264 0.000 0.990 73 R CB -0.330 29.977 30.300 0.012 0.000 0.889 73 R HN 0.868 nan 8.270 nan 0.000 0.452 74 T N -3.248 111.223 114.554 -0.138 0.000 3.028 74 T HA 0.268 4.618 4.350 -0.001 0.000 0.250 74 T C 0.748 175.398 174.700 -0.084 0.000 0.979 74 T CA -0.520 61.518 62.100 -0.103 0.000 1.004 74 T CB 0.042 68.882 68.868 -0.048 0.000 1.120 74 T HN 0.012 nan 8.240 nan 0.000 0.482 75 R N 1.237 121.707 120.500 -0.051 0.000 2.585 75 R HA 0.266 4.606 4.340 -0.001 0.000 0.275 75 R C -0.037 176.274 176.300 0.017 0.000 1.018 75 R CA -0.173 55.920 56.100 -0.013 0.000 1.072 75 R CB 0.332 30.627 30.300 -0.009 0.000 0.953 75 R HN 0.524 nan 8.270 nan 0.000 0.419 76 Y N 2.214 122.443 120.300 -0.118 0.000 2.314 76 Y HA 0.315 4.865 4.550 -0.001 0.000 0.359 76 Y C 0.230 176.064 175.900 -0.109 0.000 1.360 76 Y CA -0.732 57.286 58.100 -0.136 0.000 1.697 76 Y CB 0.877 39.267 38.460 -0.116 0.000 1.630 76 Y HN 0.508 nan 8.280 nan 0.000 0.583 77 R N -0.023 120.150 120.500 -0.545 0.000 2.765 77 R HA 0.137 4.477 4.340 -0.001 0.000 0.277 77 R C -0.583 175.552 176.300 -0.275 0.000 1.028 77 R CA -0.175 55.595 56.100 -0.549 0.000 0.860 77 R CB 0.912 30.853 30.300 -0.597 0.000 1.270 77 R HN 0.971 nan 8.270 nan 0.000 0.484 78 N N -1.538 117.046 118.700 -0.192 0.000 2.946 78 N HA -0.279 4.461 4.740 -0.001 0.000 0.228 78 N C 0.386 175.838 175.510 -0.097 0.000 0.873 78 N CA 1.093 54.073 53.050 -0.117 0.000 1.029 78 N CB -0.695 37.722 38.487 -0.116 0.000 1.047 78 N HN 0.232 nan 8.380 nan 0.000 0.612 79 V N 0.097 119.933 119.914 -0.130 0.000 3.278 79 V HA 0.027 4.147 4.120 -0.001 0.000 0.215 79 V C 0.669 176.737 176.094 -0.044 0.000 1.287 79 V CA 0.884 63.105 62.300 -0.132 0.000 1.302 79 V CB 0.267 31.894 31.823 -0.326 0.000 1.228 79 V HN 0.357 nan 8.190 nan 0.000 0.523 80 E N 1.585 121.758 120.200 -0.046 0.000 2.374 80 E HA 0.279 4.629 4.350 -0.001 0.000 0.260 80 E C -0.845 175.779 176.600 0.040 0.000 1.101 80 E CA -0.411 55.998 56.400 0.015 0.000 0.907 80 E CB 0.699 30.408 29.700 0.015 0.000 1.014 80 E HN 0.065 nan 8.360 nan 0.000 0.427 81 K N 2.372 122.799 120.400 0.045 0.000 2.345 81 K HA 0.378 4.698 4.320 -0.001 0.000 0.255 81 K C -0.716 175.891 176.600 0.012 0.000 0.934 81 K CA -0.851 55.458 56.287 0.038 0.000 0.801 81 K CB 1.594 34.117 32.500 0.039 0.000 1.137 81 K HN 0.523 nan 8.250 nan 0.000 0.424 82 I N 2.165 122.733 120.570 -0.003 0.000 2.315 82 I HA 0.254 4.424 4.170 -0.001 0.000 0.291 82 I C 0.131 176.226 176.117 -0.037 0.000 1.006 82 I CA -0.364 60.905 61.300 -0.051 0.000 1.265 82 I CB 0.863 38.806 38.000 -0.094 0.000 1.387 82 I HN 0.305 nan 8.210 nan 0.000 0.475 83 S N 7.121 122.800 115.700 -0.035 0.000 2.482 83 S HA 0.629 5.099 4.470 -0.001 0.000 0.303 83 S C -0.042 174.533 174.600 -0.041 0.000 1.091 83 S CA -0.721 57.457 58.200 -0.037 0.000 1.057 83 S CB 2.151 65.333 63.200 -0.031 0.000 1.031 83 S HN 0.470 nan 8.310 nan 0.000 0.485 84 M N 2.764 122.333 119.600 -0.052 0.000 2.288 84 M HA 0.419 4.899 4.480 -0.001 0.000 0.334 84 M C -0.721 175.535 176.300 -0.073 0.000 1.150 84 M CA -0.354 54.913 55.300 -0.055 0.000 1.118 84 M CB 0.520 33.086 32.600 -0.057 0.000 1.501 84 M HN 0.399 nan 8.290 nan 0.000 0.462 85 L N 1.189 122.368 121.223 -0.073 0.000 2.357 85 L HA 0.273 4.613 4.340 -0.001 0.000 0.273 85 L C 1.068 177.868 176.870 -0.116 0.000 1.080 85 L CA -0.151 54.630 54.840 -0.097 0.000 0.803 85 L CB 1.145 43.157 42.059 -0.077 0.000 1.174 85 L HN 0.817 nan 8.230 nan 0.000 0.443 86 E N 1.243 121.349 120.200 -0.157 0.000 2.201 86 E HA 0.038 4.387 4.350 -0.001 0.000 0.193 86 E C -0.099 176.408 176.600 -0.155 0.000 0.957 86 E CA 0.471 56.777 56.400 -0.157 0.000 0.858 86 E CB 0.737 30.313 29.700 -0.207 0.000 0.816 86 E HN 0.455 nan 8.360 nan 0.000 0.475 87 K N -0.234 120.055 120.400 -0.184 0.000 2.597 87 K HA 0.427 4.746 4.320 -0.001 0.000 0.282 87 K C -1.985 174.436 176.600 -0.297 0.000 0.975 87 K CA -0.407 55.718 56.287 -0.270 0.000 0.867 87 K CB 1.406 33.710 32.500 -0.326 0.000 1.465 87 K HN -0.003 nan 8.250 nan 0.000 0.417 88 I N 3.305 123.639 120.570 -0.394 0.000 2.436 88 I HA 0.390 4.560 4.170 -0.001 0.000 0.289 88 I C -1.130 174.788 176.117 -0.331 0.000 1.010 88 I CA -0.881 60.294 61.300 -0.209 0.000 1.098 88 I CB 1.488 39.436 38.000 -0.087 0.000 1.266 88 I HN 0.512 nan 8.210 nan 0.000 0.434 89 Y N 5.646 126.079 120.300 0.223 0.000 2.376 89 Y HA 0.438 4.988 4.550 -0.000 0.000 0.326 89 Y C 0.103 176.247 175.900 0.406 0.000 0.970 89 Y CA -1.039 57.233 58.100 0.286 0.000 1.248 89 Y CB 1.734 40.350 38.460 0.259 0.000 1.117 89 Y HN 0.333 nan 8.280 nan 0.000 0.476 90 V N 1.122 121.280 119.914 0.407 0.000 2.617 90 V HA 0.410 4.530 4.120 -0.001 0.000 0.298 90 V C 0.220 176.491 176.094 0.295 0.000 1.048 90 V CA -0.682 61.794 62.300 0.293 0.000 0.964 90 V CB 1.270 33.166 31.823 0.122 0.000 1.004 90 V HN 0.797 nan 8.190 nan 0.000 0.466 91 H N 7.360 126.325 119.070 -0.175 0.000 3.070 91 H HA 0.152 4.708 4.556 -0.001 0.000 0.313 91 H C -1.581 173.694 175.328 -0.088 0.000 0.997 91 H CA -0.695 55.018 56.048 -0.559 0.000 1.438 91 H CB 1.698 30.915 29.762 -0.908 0.000 1.455 91 H HN 0.644 nan 8.280 nan 0.000 0.575 92 P HA -0.155 nan 4.420 nan 0.000 0.217 92 P C 0.763 178.214 177.300 0.252 0.000 1.148 92 P CA 1.255 64.478 63.100 0.205 0.000 0.828 92 P CB 0.304 32.087 31.700 0.139 0.000 0.783 93 R N -1.407 119.331 120.500 0.396 0.000 2.426 93 R HA 0.093 4.433 4.340 -0.001 0.000 0.263 93 R C 0.288 176.599 176.300 0.018 0.000 0.961 93 R CA -0.530 55.648 56.100 0.129 0.000 1.086 93 R CB -0.490 29.839 30.300 0.048 0.000 1.186 93 R HN 0.258 nan 8.270 nan 0.000 0.537 94 Y N 1.486 121.783 120.300 -0.004 0.000 2.436 94 Y HA 0.164 4.714 4.550 -0.001 0.000 0.336 94 Y C -0.664 175.274 175.900 0.063 0.000 1.049 94 Y CA -0.974 57.115 58.100 -0.018 0.000 1.294 94 Y CB 0.343 38.829 38.460 0.043 0.000 1.179 94 Y HN -0.129 nan 8.280 nan 0.000 0.520 95 N N 7.409 125.760 118.700 -0.583 0.000 2.491 95 N HA 0.174 4.913 4.740 -0.001 0.000 0.274 95 N C -0.614 174.469 175.510 -0.712 0.000 1.023 95 N CA -0.911 51.770 53.050 -0.615 0.000 0.902 95 N CB 0.451 38.701 38.487 -0.394 0.000 1.267 95 N HN 0.687 nan 8.380 nan 0.000 0.503 96 W N 3.335 124.187 121.300 -0.746 0.000 3.278 96 W HA 0.210 4.870 4.660 -0.000 0.000 0.375 96 W C 0.667 177.071 176.519 -0.192 0.000 1.110 96 W CA -0.497 56.614 57.345 -0.390 0.000 1.814 96 W CB -1.568 27.787 29.460 -0.176 0.000 0.899 96 W HN 0.644 nan 8.180 nan 0.000 0.774 97 E N 2.555 122.538 120.200 -0.361 0.000 3.691 97 E HA -0.374 3.975 4.350 -0.001 0.000 0.472 97 E C 0.979 177.495 176.600 -0.141 0.000 1.682 97 E CA 2.769 59.039 56.400 -0.217 0.000 1.472 97 E CB -0.670 28.906 29.700 -0.207 0.000 1.281 97 E HN 0.478 nan 8.360 nan 0.000 0.372 98 N N -0.515 118.117 118.700 -0.114 0.000 2.938 98 N HA 0.219 4.959 4.740 -0.001 0.000 0.335 98 N C -0.370 175.122 175.510 -0.029 0.000 1.358 98 N CA -0.512 52.506 53.050 -0.054 0.000 0.812 98 N CB -0.081 38.375 38.487 -0.053 0.000 1.233 98 N HN 0.307 nan 8.380 nan 0.000 0.593 99 L N 0.792 122.030 121.223 0.025 0.000 2.865 99 L HA 0.285 4.625 4.340 -0.001 0.000 0.233 99 L C -0.404 176.515 176.870 0.082 0.000 1.320 99 L CA -0.124 54.778 54.840 0.103 0.000 1.225 99 L CB -1.554 40.573 42.059 0.114 0.000 1.542 99 L HN 0.596 nan 8.230 nan 0.000 0.432 100 D N 0.241 120.656 120.400 0.024 0.000 2.256 100 D HA 0.295 4.934 4.640 -0.001 0.000 0.250 100 D C 0.429 176.723 176.300 -0.010 0.000 1.093 100 D CA -0.228 53.759 54.000 -0.021 0.000 0.882 100 D CB 0.587 41.340 40.800 -0.077 0.000 1.185 100 D HN 0.200 nan 8.370 nan 0.000 0.437 101 R N 1.768 122.222 120.500 -0.076 0.000 3.525 101 R HA -0.208 4.131 4.340 -0.001 0.000 0.276 101 R C -0.881 175.386 176.300 -0.056 0.000 1.116 101 R CA 0.543 56.517 56.100 -0.209 0.000 0.745 101 R CB -1.638 28.310 30.300 -0.586 0.000 1.185 101 R HN 0.525 nan 8.270 nan 0.000 0.454 102 D N 1.330 121.770 120.400 0.066 0.000 2.470 102 D HA 0.368 5.008 4.640 -0.001 0.000 0.226 102 D C -0.101 176.191 176.300 -0.013 0.000 1.196 102 D CA 0.173 54.214 54.000 0.069 0.000 0.979 102 D CB 0.185 41.100 40.800 0.192 0.000 1.059 102 D HN 0.372 nan 8.370 nan 0.000 0.515 103 I N 1.211 121.724 120.570 -0.095 0.000 2.908 103 I HA 0.687 4.857 4.170 -0.001 0.000 0.300 103 I C -1.971 174.172 176.117 0.043 0.000 1.385 103 I CA -0.641 60.666 61.300 0.013 0.000 1.004 103 I CB 1.799 39.854 38.000 0.092 0.000 1.309 103 I HN 0.333 nan 8.210 nan 0.000 0.449 104 A N 6.456 129.404 122.820 0.213 0.000 2.594 104 A HA 0.783 5.103 4.320 -0.001 0.000 0.295 104 A C -2.192 175.643 177.584 0.420 0.000 1.071 104 A CA -0.513 51.729 52.037 0.341 0.000 0.685 104 A CB 1.763 20.855 19.000 0.153 0.000 1.285 104 A HN 0.624 nan 8.150 nan 0.000 0.405 105 L N 1.497 123.025 121.223 0.509 0.000 2.346 105 L HA 0.622 4.962 4.340 -0.001 0.000 0.276 105 L C -1.066 176.101 176.870 0.496 0.000 1.006 105 L CA -0.549 54.581 54.840 0.484 0.000 0.817 105 L CB 1.703 43.995 42.059 0.389 0.000 1.272 105 L HN 0.630 nan 8.230 nan 0.000 0.421 106 L N 3.851 125.316 121.223 0.403 0.000 2.349 106 L HA 0.509 4.848 4.340 -0.001 0.000 0.278 106 L C -0.372 176.508 176.870 0.016 0.000 0.996 106 L CA -0.601 54.355 54.840 0.194 0.000 0.825 106 L CB 1.854 43.978 42.059 0.109 0.000 1.243 106 L HN 0.502 nan 8.230 nan 0.000 0.412 107 K N 4.318 124.583 120.400 -0.225 0.000 2.211 107 K HA 0.549 4.868 4.320 -0.001 0.000 0.275 107 K C -0.724 175.626 176.600 -0.417 0.000 1.024 107 K CA -0.596 55.265 56.287 -0.710 0.000 0.887 107 K CB 1.023 32.981 32.500 -0.904 0.000 1.084 107 K HN 0.545 nan 8.250 nan 0.000 0.463 108 L N 4.730 125.714 121.223 -0.398 0.000 2.417 108 L HA 0.152 4.492 4.340 -0.001 0.000 0.268 108 L C 1.512 178.232 176.870 -0.249 0.000 1.158 108 L CA -0.305 54.390 54.840 -0.243 0.000 0.819 108 L CB 0.767 42.720 42.059 -0.177 0.000 1.112 108 L HN 0.731 nan 8.230 nan 0.000 0.458 109 K N 0.998 121.293 120.400 -0.175 0.000 2.026 109 K HA -0.034 4.286 4.320 -0.001 0.000 0.208 109 K C 0.194 176.706 176.600 -0.147 0.000 1.048 109 K CA 1.231 57.424 56.287 -0.157 0.000 0.929 109 K CB 0.148 32.581 32.500 -0.112 0.000 0.713 109 K HN 0.413 nan 8.250 nan 0.000 0.439 110 K N 0.510 120.835 120.400 -0.126 0.000 2.328 110 K HA 0.329 4.649 4.320 -0.001 0.000 0.246 110 K C -2.676 173.853 176.600 -0.119 0.000 0.955 110 K CA -2.333 53.888 56.287 -0.110 0.000 0.817 110 K CB 1.499 33.950 32.500 -0.082 0.000 1.208 110 K HN -0.083 nan 8.250 nan 0.000 0.432 111 P HA 0.053 nan 4.420 nan 0.000 0.271 111 P C -0.152 177.064 177.300 -0.139 0.000 1.216 111 P CA -0.370 62.650 63.100 -0.132 0.000 0.771 111 P CB 0.886 32.508 31.700 -0.131 0.000 0.864 112 V N 5.996 125.826 119.914 -0.140 0.000 2.461 112 V HA 0.264 4.383 4.120 -0.001 0.000 0.275 112 V C -1.936 174.015 176.094 -0.238 0.000 1.047 112 V CA -2.339 59.894 62.300 -0.112 0.000 0.955 112 V CB 0.828 32.645 31.823 -0.011 0.000 0.988 112 V HN 0.537 nan 8.190 nan 0.000 0.471 113 P HA 0.210 nan 4.420 nan 0.000 0.276 113 P C -0.845 176.431 177.300 -0.039 0.000 1.230 113 P CA -0.114 62.873 63.100 -0.190 0.000 0.776 113 P CB 0.550 32.208 31.700 -0.070 0.000 0.888 114 F N 1.269 121.255 119.950 0.059 0.000 2.403 114 F HA 0.438 4.964 4.527 -0.001 0.000 0.320 114 F C 1.648 177.504 175.800 0.093 0.000 1.176 114 F CA 0.078 58.131 58.000 0.089 0.000 1.206 114 F CB 0.433 39.499 39.000 0.111 0.000 1.235 114 F HN 0.479 nan 8.300 nan 0.000 0.565 115 S N -0.930 114.964 115.700 0.324 0.000 2.755 115 S HA 0.282 4.751 4.470 -0.001 0.000 0.286 115 S C -0.158 174.469 174.600 0.045 0.000 1.207 115 S CA -0.774 57.531 58.200 0.175 0.000 0.892 115 S CB 0.980 64.298 63.200 0.196 0.000 1.240 115 S HN 0.348 nan 8.310 nan 0.000 0.525 116 D N -0.040 120.287 120.400 -0.121 0.000 2.310 116 D HA 0.092 4.732 4.640 -0.001 0.000 0.212 116 D C 0.656 176.553 176.300 -0.671 0.000 0.965 116 D CA 1.351 55.078 54.000 -0.455 0.000 0.879 116 D CB -0.259 40.127 40.800 -0.690 0.000 0.921 116 D HN 0.574 nan 8.370 nan 0.000 0.510 117 Y N -0.601 119.697 120.300 -0.004 0.000 2.430 117 Y HA 0.353 4.903 4.550 -0.000 0.000 0.248 117 Y C 0.782 176.689 175.900 0.012 0.000 1.108 117 Y CA -0.212 57.873 58.100 -0.025 0.000 1.264 117 Y CB 0.984 39.437 38.460 -0.012 0.000 1.172 117 Y HN -0.205 nan 8.280 nan 0.000 0.520 118 I N 0.609 121.289 120.570 0.183 0.000 2.411 118 I HA 0.325 4.495 4.170 -0.001 0.000 0.284 118 I C -1.209 175.044 176.117 0.227 0.000 1.012 118 I CA -0.421 61.011 61.300 0.221 0.000 1.119 118 I CB 1.183 39.354 38.000 0.285 0.000 1.261 118 I HN 0.054 nan 8.210 nan 0.000 0.448 119 H N 7.175 126.239 119.070 -0.010 0.000 3.087 119 H HA 0.397 4.953 4.556 -0.001 0.000 0.348 119 H C -2.846 172.478 175.328 -0.006 0.000 1.092 119 H CA -1.117 54.809 56.048 -0.204 0.000 1.285 119 H CB 2.970 32.638 29.762 -0.156 0.000 1.875 119 H HN 0.214 nan 8.280 nan 0.000 0.512 120 P HA 0.067 nan 4.420 nan 0.000 0.272 120 P C -0.513 176.817 177.300 0.051 0.000 1.223 120 P CA -0.203 62.856 63.100 -0.068 0.000 0.784 120 P CB 1.707 33.300 31.700 -0.180 0.000 0.923 121 V N 2.854 122.752 119.914 -0.026 0.000 2.973 121 V HA 0.278 4.397 4.120 -0.001 0.000 0.314 121 V C -0.144 175.794 176.094 -0.260 0.000 1.066 121 V CA -0.481 61.592 62.300 -0.380 0.000 1.021 121 V CB 1.383 32.684 31.823 -0.870 0.000 1.076 121 V HN 0.688 nan 8.190 nan 0.000 0.462 122 C N 4.889 123.971 119.300 -0.363 0.000 2.466 122 C HA 0.508 4.968 4.460 -0.001 0.000 0.379 122 C C 0.177 175.072 174.990 -0.158 0.000 1.251 122 C CA -0.815 57.995 59.018 -0.347 0.000 2.263 122 C CB 0.160 27.418 27.740 -0.803 0.000 2.511 122 C HN 0.741 nan 8.230 nan 0.000 0.573 123 L N 4.999 126.224 121.223 0.003 0.000 2.312 123 L HA 0.393 4.733 4.340 -0.001 0.000 0.281 123 L C -1.719 175.351 176.870 0.333 0.000 1.070 123 L CA -1.246 53.688 54.840 0.157 0.000 0.805 123 L CB 1.116 43.252 42.059 0.129 0.000 1.174 123 L HN 0.482 nan 8.230 nan 0.000 0.434 124 P HA 0.126 nan 4.420 nan 0.000 0.274 124 P C -1.629 175.829 177.300 0.264 0.000 1.237 124 P CA -0.381 62.911 63.100 0.320 0.000 0.793 124 P CB 1.034 32.841 31.700 0.179 0.000 0.977 125 D N -0.508 119.902 120.400 0.017 0.000 2.467 125 D HA 0.203 4.843 4.640 -0.001 0.000 0.245 125 D C 1.035 177.001 176.300 -0.556 0.000 1.038 125 D CA -0.972 53.012 54.000 -0.026 0.000 1.038 125 D CB 0.956 41.768 40.800 0.021 0.000 1.278 125 D HN 0.228 nan 8.370 nan 0.000 0.564 126 K N -0.559 119.488 120.400 -0.588 0.000 2.063 126 K HA -0.239 4.080 4.320 -0.001 0.000 0.208 126 K C 1.714 178.041 176.600 -0.456 0.000 1.048 126 K CA 1.598 57.433 56.287 -0.753 0.000 0.928 126 K CB -0.013 32.340 32.500 -0.245 0.000 0.713 126 K HN 0.468 nan 8.250 nan 0.000 0.442 127 Q N 0.062 119.690 119.800 -0.286 0.000 1.985 127 Q HA -0.110 4.230 4.340 -0.001 0.000 0.207 127 Q C 0.356 176.186 176.000 -0.282 0.000 0.996 127 Q CA 1.502 57.170 55.803 -0.225 0.000 0.851 127 Q CB -0.634 28.006 28.738 -0.163 0.000 0.921 127 Q HN 0.199 nan 8.270 nan 0.000 0.418 128 T N 2.131 116.478 114.554 -0.345 0.000 2.704 128 T HA -0.018 4.332 4.350 -0.001 0.000 0.271 128 T C 0.928 175.408 174.700 -0.365 0.000 1.000 128 T CA 0.724 62.571 62.100 -0.423 0.000 1.216 128 T CB -0.083 68.397 68.868 -0.645 0.000 0.961 128 T HN 0.360 nan 8.240 nan 0.000 0.515 129 L N 0.688 121.790 121.223 -0.202 0.000 2.756 129 L HA -0.168 4.172 4.340 -0.001 0.000 0.430 129 L C 0.921 177.649 176.870 -0.236 0.000 0.699 129 L CA 0.446 55.214 54.840 -0.120 0.000 3.148 129 L CB -1.127 40.889 42.059 -0.071 0.000 0.671 129 L HN 0.465 nan 8.230 nan 0.000 0.752 130 L N 3.193 124.234 121.223 -0.304 0.000 2.416 130 L HA 0.184 4.524 4.340 -0.001 0.000 0.243 130 L C 0.770 177.394 176.870 -0.412 0.000 1.373 130 L CA 0.881 55.489 54.840 -0.386 0.000 1.227 130 L CB -0.524 41.254 42.059 -0.469 0.000 1.428 130 L HN 0.156 nan 8.230 nan 0.000 0.425 131 R N 2.655 122.867 120.500 -0.479 0.000 2.673 131 R HA 0.783 5.123 4.340 -0.001 0.000 0.281 131 R C -0.430 175.689 176.300 -0.302 0.000 0.991 131 R CA -0.555 55.265 56.100 -0.467 0.000 0.896 131 R CB 0.784 30.695 30.300 -0.648 0.000 1.201 131 R HN 0.225 nan 8.270 nan 0.000 0.457 132 A N 1.256 123.972 122.820 -0.173 0.000 2.616 132 A HA 0.274 4.593 4.320 -0.001 0.000 0.234 132 A C 1.520 179.133 177.584 0.048 0.000 1.024 132 A CA 1.548 53.548 52.037 -0.061 0.000 0.758 132 A CB -0.836 18.131 19.000 -0.055 0.000 0.939 132 A HN 1.534 nan 8.150 nan 0.000 0.510 133 G N 0.948 109.797 108.800 0.082 0.000 2.363 133 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.238 133 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.238 133 G C 0.249 175.274 174.900 0.208 0.000 1.062 133 G CA 0.528 45.712 45.100 0.139 0.000 0.629 133 G HN 0.993 nan 8.290 nan 0.000 0.514 134 Y N 2.150 122.435 120.300 -0.025 0.000 2.597 134 Y HA 0.470 5.020 4.550 -0.001 0.000 0.336 134 Y C 1.279 177.187 175.900 0.013 0.000 1.216 134 Y CA 0.003 58.092 58.100 -0.018 0.000 1.463 134 Y CB 0.547 38.983 38.460 -0.041 0.000 1.303 134 Y HN 0.165 nan 8.280 nan 0.000 0.576 135 K N 1.891 122.347 120.400 0.094 0.000 2.159 135 K HA 0.632 4.952 4.320 -0.001 0.000 0.266 135 K C 0.183 176.811 176.600 0.048 0.000 0.975 135 K CA -0.566 55.764 56.287 0.071 0.000 0.865 135 K CB 1.442 33.961 32.500 0.031 0.000 1.087 135 K HN 0.852 nan 8.250 nan 0.000 0.446 136 G N 1.434 110.211 108.800 -0.038 0.000 2.537 136 G HA2 0.480 4.440 3.960 -0.001 0.000 0.308 136 G HA3 0.480 4.440 3.960 -0.001 0.000 0.308 136 G C -1.326 173.205 174.900 -0.616 0.000 1.237 136 G CA -0.658 44.125 45.100 -0.529 0.000 0.968 136 G HN 0.510 nan 8.290 nan 0.000 0.481 137 R N -0.030 120.150 120.500 -0.533 0.000 2.589 137 R HA 0.657 4.997 4.340 -0.001 0.000 0.293 137 R C -1.368 174.770 176.300 -0.270 0.000 0.963 137 R CA -0.438 55.512 56.100 -0.251 0.000 0.905 137 R CB 1.911 32.229 30.300 0.030 0.000 1.144 137 R HN 0.303 nan 8.270 nan 0.000 0.459 138 V N 2.999 122.832 119.914 -0.134 0.000 2.604 138 V HA 0.490 4.610 4.120 -0.001 0.000 0.305 138 V C -0.332 175.713 176.094 -0.082 0.000 1.043 138 V CA -0.660 61.638 62.300 -0.003 0.000 0.888 138 V CB 2.029 33.941 31.823 0.147 0.000 0.995 138 V HN 1.024 nan 8.190 nan 0.000 0.429 139 T N 0.463 114.973 114.554 -0.074 0.000 2.906 139 T HA 0.977 5.326 4.350 -0.001 0.000 0.295 139 T C -0.175 174.391 174.700 -0.224 0.000 1.061 139 T CA -0.342 61.632 62.100 -0.210 0.000 1.000 139 T CB 2.197 70.905 68.868 -0.266 0.000 1.103 139 T HN 1.456 nan 8.240 nan 0.000 0.486 140 G N -0.383 108.185 108.800 -0.387 0.000 2.328 140 G HA2 0.399 4.358 3.960 -0.001 0.000 0.295 140 G HA3 0.399 4.358 3.960 -0.001 0.000 0.295 140 G C -1.381 173.278 174.900 -0.402 0.000 1.413 140 G CA -0.864 44.027 45.100 -0.348 0.000 0.817 140 G HN 0.677 nan 8.290 nan 0.000 0.546 141 W N 1.223 122.518 121.300 -0.009 0.000 2.926 141 W HA 0.398 5.058 4.660 -0.000 0.000 0.419 141 W C 1.056 177.569 176.519 -0.010 0.000 0.993 141 W CA -0.254 57.079 57.345 -0.019 0.000 2.025 141 W CB 0.896 30.349 29.460 -0.011 0.000 1.152 141 W HN 0.819 nan 8.180 nan 0.000 0.659 142 G N 1.520 110.409 108.800 0.148 0.000 2.684 142 G HA2 0.006 3.965 3.960 -0.001 0.000 0.255 142 G HA3 0.006 3.965 3.960 -0.001 0.000 0.255 142 G C 0.380 175.325 174.900 0.074 0.000 1.219 142 G CA -0.384 44.777 45.100 0.102 0.000 0.901 142 G HN -0.068 nan 8.290 nan 0.000 0.548 143 N N -0.886 117.849 118.700 0.058 0.000 2.381 143 N HA 0.040 4.780 4.740 -0.001 0.000 0.241 143 N C 1.454 176.994 175.510 0.050 0.000 1.279 143 N CA -0.277 52.803 53.050 0.050 0.000 0.896 143 N CB 1.077 39.593 38.487 0.048 0.000 1.118 143 N HN 0.325 nan 8.380 nan 0.000 0.438 144 L N 0.057 121.312 121.223 0.053 0.000 2.375 144 L HA 0.169 4.508 4.340 -0.001 0.000 0.215 144 L C 0.956 177.862 176.870 0.061 0.000 1.108 144 L CA 0.775 55.647 54.840 0.053 0.000 0.830 144 L CB 0.069 42.160 42.059 0.054 0.000 0.959 144 L HN 0.334 nan 8.230 nan 0.000 0.457 145 R N -1.479 119.064 120.500 0.071 0.000 2.766 145 R HA 0.127 4.467 4.340 -0.001 0.000 0.270 145 R C 0.395 176.749 176.300 0.090 0.000 1.035 145 R CA -0.509 55.636 56.100 0.075 0.000 0.911 145 R CB 1.642 31.989 30.300 0.078 0.000 1.243 145 R HN -0.173 nan 8.270 nan 0.000 0.460 146 E N 0.235 120.485 120.200 0.084 0.000 2.021 146 E HA -0.039 4.310 4.350 -0.001 0.000 0.189 146 E C -0.045 176.643 176.600 0.146 0.000 0.980 146 E CA 1.212 57.669 56.400 0.094 0.000 0.803 146 E CB 0.204 29.939 29.700 0.059 0.000 0.766 146 E HN 0.569 nan 8.360 nan 0.000 0.449 147 T N -0.416 114.204 114.554 0.111 0.000 2.867 147 T HA 0.370 4.719 4.350 -0.001 0.000 0.282 147 T C 0.018 174.807 174.700 0.148 0.000 1.000 147 T CA -1.029 61.123 62.100 0.086 0.000 1.042 147 T CB 0.961 69.809 68.868 -0.033 0.000 0.973 147 T HN 0.381 nan 8.240 nan 0.000 0.465 148 W N 2.253 123.559 121.300 0.009 0.000 3.330 148 W HA 0.517 5.176 4.660 -0.001 0.000 0.364 148 W C 0.740 177.264 176.519 0.008 0.000 1.369 148 W CA -0.490 56.861 57.345 0.010 0.000 1.094 148 W CB -0.173 29.293 29.460 0.010 0.000 1.857 148 W HN 0.983 nan 8.180 nan 0.000 0.646 149 E N -1.053 119.169 120.200 0.037 0.000 4.201 149 E HA -0.320 4.030 4.350 -0.001 0.000 0.387 149 E C 0.430 177.075 176.600 0.075 0.000 0.566 149 E CA 1.644 58.088 56.400 0.073 0.000 1.404 149 E CB -2.199 27.572 29.700 0.119 0.000 1.860 149 E HN 0.652 nan 8.360 nan 0.000 0.379 150 I N -0.223 120.387 120.570 0.067 0.000 3.833 150 I HA 0.284 4.454 4.170 -0.001 0.000 0.328 150 I C 0.103 176.244 176.117 0.040 0.000 1.554 150 I CA -0.501 60.841 61.300 0.070 0.000 1.116 150 I CB 0.333 38.402 38.000 0.114 0.000 1.182 150 I HN 0.253 nan 8.210 nan 0.000 0.459 151 Q N 2.177 121.990 119.800 0.021 0.000 2.330 151 Q HA 0.625 4.965 4.340 -0.001 0.000 0.269 151 Q C -2.894 173.129 176.000 0.038 0.000 1.022 151 Q CA -2.099 53.718 55.803 0.024 0.000 0.796 151 Q CB 2.324 31.058 28.738 -0.007 0.000 1.271 151 Q HN 0.059 nan 8.270 nan 0.000 0.450 152 P HA -0.069 nan 4.420 nan 0.000 0.271 152 P C 0.214 177.555 177.300 0.068 0.000 1.233 152 P CA -0.062 63.073 63.100 0.058 0.000 0.789 152 P CB 1.246 32.977 31.700 0.053 0.000 0.951 153 S N 0.056 115.784 115.700 0.046 0.000 2.503 153 S HA 0.156 4.626 4.470 -0.001 0.000 0.215 153 S C 0.583 175.201 174.600 0.030 0.000 1.003 153 S CA 0.030 58.251 58.200 0.034 0.000 0.910 153 S CB -0.028 63.183 63.200 0.019 0.000 0.790 153 S HN 0.285 nan 8.310 nan 0.000 0.514 154 V N 1.669 121.587 119.914 0.007 0.000 3.007 154 V HA 0.487 4.606 4.120 -0.001 0.000 0.311 154 V C -0.631 175.391 176.094 -0.119 0.000 1.120 154 V CA -1.214 61.012 62.300 -0.125 0.000 0.980 154 V CB 1.958 33.599 31.823 -0.303 0.000 1.033 154 V HN 0.510 nan 8.190 nan 0.000 0.429 155 L N 4.188 125.257 121.223 -0.257 0.000 2.615 155 L HA 0.093 4.432 4.340 -0.001 0.000 0.284 155 L C 0.161 176.773 176.870 -0.430 0.000 1.237 155 L CA 1.086 55.521 54.840 -0.676 0.000 0.905 155 L CB 0.178 41.803 42.059 -0.724 0.000 1.149 155 L HN 0.624 nan 8.230 nan 0.000 0.499 156 Q N 3.924 123.459 119.800 -0.443 0.000 2.214 156 Q HA 0.602 4.941 4.340 -0.001 0.000 0.251 156 Q C -0.944 174.800 176.000 -0.427 0.000 0.936 156 Q CA -0.467 55.132 55.803 -0.340 0.000 0.894 156 Q CB 2.175 30.774 28.738 -0.233 0.000 1.252 156 Q HN 0.603 nan 8.270 nan 0.000 0.448 157 V N 0.764 120.328 119.914 -0.583 0.000 2.760 157 V HA 0.765 4.884 4.120 -0.001 0.000 0.309 157 V C -1.612 173.828 176.094 -1.091 0.000 1.077 157 V CA -0.638 61.242 62.300 -0.699 0.000 0.910 157 V CB 2.183 33.629 31.823 -0.628 0.000 1.008 157 V HN 0.506 nan 8.190 nan 0.000 0.424 158 V N 6.346 125.862 119.914 -0.663 0.000 2.808 158 V HA 0.651 4.771 4.120 -0.001 0.000 0.308 158 V C -1.135 174.883 176.094 -0.127 0.000 1.099 158 V CA -0.637 61.361 62.300 -0.504 0.000 0.920 158 V CB 2.488 34.214 31.823 -0.162 0.000 1.014 158 V HN 1.007 nan 8.190 nan 0.000 0.425 159 N N 6.341 125.128 118.700 0.146 0.000 2.426 159 N HA 0.637 5.377 4.740 -0.001 0.000 0.275 159 N C -1.091 174.498 175.510 0.131 0.000 1.019 159 N CA -0.128 53.029 53.050 0.178 0.000 0.941 159 N CB 1.751 40.433 38.487 0.325 0.000 1.123 159 N HN 0.596 nan 8.380 nan 0.000 0.486 160 L N 3.065 124.279 121.223 -0.014 0.000 2.386 160 L HA 0.555 4.895 4.340 -0.001 0.000 0.271 160 L C -2.338 174.473 176.870 -0.098 0.000 0.993 160 L CA -1.941 52.807 54.840 -0.153 0.000 0.819 160 L CB 2.854 44.944 42.059 0.051 0.000 1.294 160 L HN 0.245 nan 8.230 nan 0.000 0.414 161 P HA 0.258 nan 4.420 nan 0.000 0.285 161 P C -0.450 176.850 177.300 -0.001 0.000 1.259 161 P CA -0.302 62.744 63.100 -0.090 0.000 0.794 161 P CB 1.286 32.891 31.700 -0.159 0.000 0.940 162 I N 2.568 123.181 120.570 0.072 0.000 2.648 162 I HA 0.052 4.221 4.170 -0.001 0.000 0.284 162 I C 0.770 176.866 176.117 -0.036 0.000 1.153 162 I CA -0.153 61.163 61.300 0.026 0.000 1.426 162 I CB 0.549 38.537 38.000 -0.020 0.000 1.381 162 I HN 0.070 nan 8.210 nan 0.000 0.571 163 V N 6.049 125.913 119.914 -0.084 0.000 2.617 163 V HA 0.141 4.261 4.120 -0.001 0.000 0.298 163 V C 0.361 176.368 176.094 -0.144 0.000 1.048 163 V CA -0.903 61.280 62.300 -0.194 0.000 0.964 163 V CB 1.499 33.022 31.823 -0.500 0.000 1.004 163 V HN 0.605 nan 8.190 nan 0.000 0.466 164 E N 3.134 123.254 120.200 -0.134 0.000 2.558 164 E HA -0.055 4.295 4.350 -0.001 0.000 0.255 164 E C 1.054 177.610 176.600 -0.072 0.000 0.968 164 E CA 0.183 56.535 56.400 -0.080 0.000 0.939 164 E CB 0.576 30.247 29.700 -0.049 0.000 0.921 164 E HN 0.536 nan 8.360 nan 0.000 0.477 165 R N 4.685 125.159 120.500 -0.042 0.000 2.096 165 R HA -0.155 4.185 4.340 -0.001 0.000 0.240 165 R C -0.810 175.482 176.300 -0.014 0.000 1.139 165 R CA 1.734 57.821 56.100 -0.022 0.000 0.952 165 R CB -0.728 29.565 30.300 -0.012 0.000 0.854 165 R HN 0.308 nan 8.270 nan 0.000 0.436 166 P HA -0.099 nan 4.420 nan 0.000 0.217 166 P C 1.354 178.670 177.300 0.027 0.000 1.150 166 P CA 0.968 64.072 63.100 0.007 0.000 0.832 166 P CB 0.049 31.752 31.700 0.005 0.000 0.787 167 V N 0.620 120.546 119.914 0.020 0.000 2.255 167 V HA -0.303 3.817 4.120 -0.001 0.000 0.247 167 V C 2.577 178.749 176.094 0.131 0.000 1.051 167 V CA 2.444 64.781 62.300 0.061 0.000 1.018 167 V CB -1.621 30.211 31.823 0.014 0.000 0.641 167 V HN 0.325 nan 8.190 nan 0.000 0.445 168 c N -1.018 117.621 118.600 0.065 0.000 2.514 168 c HA 0.098 4.668 4.570 -0.001 0.000 0.271 168 c C 2.385 176.576 174.090 0.169 0.000 1.399 168 c CA -0.247 56.211 56.329 0.214 0.000 1.765 168 c CB -1.140 41.457 42.510 0.146 0.000 1.893 168 c HN 0.480 nan 8.230 nan 0.000 0.531 169 K N 1.712 122.157 120.400 0.075 0.000 2.148 169 K HA 0.025 4.345 4.320 -0.001 0.000 0.204 169 K C 2.173 178.814 176.600 0.068 0.000 1.050 169 K CA 1.554 57.864 56.287 0.038 0.000 0.942 169 K CB -0.179 32.326 32.500 0.009 0.000 0.724 169 K HN 0.613 nan 8.250 nan 0.000 0.446 170 A N 0.899 123.775 122.820 0.092 0.000 2.218 170 A HA -0.017 4.302 4.320 -0.001 0.000 0.209 170 A C 1.818 179.473 177.584 0.119 0.000 1.168 170 A CA 0.754 52.845 52.037 0.090 0.000 0.804 170 A CB -0.087 18.961 19.000 0.080 0.000 0.834 170 A HN 0.281 nan 8.150 nan 0.000 0.482 171 S N -1.793 114.015 115.700 0.181 0.000 2.575 171 S HA 0.212 4.681 4.470 -0.001 0.000 0.215 171 S C 0.601 175.294 174.600 0.154 0.000 0.966 171 S CA 0.663 58.971 58.200 0.180 0.000 0.911 171 S CB -0.192 63.184 63.200 0.293 0.000 0.780 171 S HN 0.438 nan 8.310 nan 0.000 0.514 172 T N -0.299 114.352 114.554 0.162 0.000 2.816 172 T HA 0.474 4.823 4.350 -0.001 0.000 0.299 172 T C -0.055 174.705 174.700 0.101 0.000 1.230 172 T CA -0.771 61.423 62.100 0.156 0.000 1.007 172 T CB 1.651 70.695 68.868 0.294 0.000 1.289 172 T HN 0.060 nan 8.240 nan 0.000 0.508 173 R N 0.600 121.152 120.500 0.086 0.000 2.223 173 R HA 0.344 4.684 4.340 -0.001 0.000 0.198 173 R C 0.466 176.789 176.300 0.039 0.000 0.984 173 R CA 0.166 56.296 56.100 0.050 0.000 1.018 173 R CB -0.005 30.319 30.300 0.039 0.000 0.945 173 R HN 0.568 nan 8.270 nan 0.000 0.479 174 I N 2.261 122.873 120.570 0.070 0.000 2.598 174 I HA -0.033 4.136 4.170 -0.001 0.000 0.284 174 I C 0.645 176.726 176.117 -0.059 0.000 1.140 174 I CA 0.121 61.443 61.300 0.035 0.000 1.420 174 I CB 0.375 38.461 38.000 0.144 0.000 1.387 174 I HN -0.037 nan 8.210 nan 0.000 0.553 175 R N 8.150 128.605 120.500 -0.076 0.000 2.288 175 R HA 0.268 4.608 4.340 -0.001 0.000 0.330 175 R C -0.245 175.953 176.300 -0.170 0.000 1.069 175 R CA -0.382 55.657 56.100 -0.101 0.000 0.941 175 R CB 0.201 30.456 30.300 -0.075 0.000 0.998 175 R HN 0.690 nan 8.270 nan 0.000 0.452 176 I N 2.956 123.401 120.570 -0.208 0.000 2.291 176 I HA 0.291 4.461 4.170 -0.001 0.000 0.290 176 I C 0.458 176.491 176.117 -0.140 0.000 1.050 176 I CA -0.762 60.381 61.300 -0.262 0.000 1.245 176 I CB 1.267 39.052 38.000 -0.359 0.000 1.405 176 I HN 0.586 nan 8.210 nan 0.000 0.478 177 T N 1.051 115.537 114.554 -0.113 0.000 2.689 177 T HA 0.119 4.469 4.350 -0.001 0.000 0.308 177 T C 0.710 175.391 174.700 -0.031 0.000 1.021 177 T CA -0.200 61.859 62.100 -0.067 0.000 0.973 177 T CB 0.748 69.576 68.868 -0.066 0.000 1.113 177 T HN 0.625 nan 8.240 nan 0.000 0.522 178 D N 0.337 120.724 120.400 -0.023 0.000 2.349 178 D HA 0.024 4.664 4.640 -0.001 0.000 0.224 178 D C 0.730 177.038 176.300 0.013 0.000 1.029 178 D CA 0.232 54.231 54.000 -0.002 0.000 0.879 178 D CB -0.103 40.677 40.800 -0.033 0.000 0.906 178 D HN 0.443 nan 8.370 nan 0.000 0.528 179 N N 0.643 119.354 118.700 0.019 0.000 2.276 179 N HA 0.103 4.842 4.740 -0.001 0.000 0.212 179 N C 0.358 175.965 175.510 0.162 0.000 1.127 179 N CA 0.149 53.233 53.050 0.057 0.000 0.834 179 N CB 0.609 39.086 38.487 -0.015 0.000 1.014 179 N HN 0.379 nan 8.380 nan 0.000 0.491 180 M N -1.244 118.464 119.600 0.181 0.000 2.578 180 M HA 0.573 5.052 4.480 -0.001 0.000 0.276 180 M C -1.636 174.805 176.300 0.235 0.000 1.245 180 M CA -1.111 54.286 55.300 0.162 0.000 0.871 180 M CB 2.312 34.913 32.600 -0.000 0.000 1.722 180 M HN -0.138 nan 8.290 nan 0.000 0.473 181 F N -0.894 119.082 119.950 0.044 0.000 2.643 181 F HA 0.941 5.468 4.527 -0.001 0.000 0.314 181 F C -1.511 174.319 175.800 0.051 0.000 1.096 181 F CA -0.946 57.043 58.000 -0.017 0.000 0.953 181 F CB 1.050 39.974 39.000 -0.127 0.000 1.345 181 F HN 0.789 nan 8.300 nan 0.000 0.468 182 c N 1.526 120.245 118.600 0.199 0.000 2.401 182 c HA 1.014 5.583 4.570 -0.001 0.000 0.356 182 c C 0.060 174.201 174.090 0.085 0.000 1.192 182 c CA -0.166 56.265 56.329 0.170 0.000 2.028 182 c CB 0.924 43.515 42.510 0.136 0.000 2.344 182 c HN 1.150 nan 8.230 nan 0.000 0.525 183 A N 0.437 123.323 122.820 0.109 0.000 2.566 183 A HA 0.771 5.090 4.320 -0.001 0.000 0.297 183 A C -1.102 176.597 177.584 0.192 0.000 1.059 183 A CA -0.433 51.635 52.037 0.051 0.000 0.691 183 A CB 0.417 19.342 19.000 -0.126 0.000 1.282 183 A HN 0.613 nan 8.150 nan 0.000 0.401 184 F N 1.117 121.222 119.950 0.259 0.000 2.403 184 F HA 0.335 4.861 4.527 -0.001 0.000 0.320 184 F C 1.633 177.589 175.800 0.261 0.000 1.176 184 F CA -0.236 57.896 58.000 0.220 0.000 1.206 184 F CB 0.775 39.870 39.000 0.158 0.000 1.235 184 F HN 0.509 nan 8.300 nan 0.000 0.565 185 K N 0.405 121.062 120.400 0.429 0.000 2.432 185 K HA -0.029 4.291 4.320 -0.001 0.000 0.196 185 K C 0.061 176.776 176.600 0.192 0.000 1.038 185 K CA 0.505 56.978 56.287 0.311 0.000 0.986 185 K CB -0.341 32.306 32.500 0.246 0.000 0.782 185 K HN 0.470 nan 8.250 nan 0.000 0.485 186 K N 2.561 122.932 120.400 -0.048 0.000 2.320 186 K HA -0.076 4.243 4.320 -0.001 0.000 0.269 186 K C -0.213 176.348 176.600 -0.064 0.000 1.182 186 K CA 0.538 56.808 56.287 -0.029 0.000 1.190 186 K CB -0.165 32.329 32.500 -0.011 0.000 0.850 186 K HN 0.075 nan 8.250 nan 0.000 0.467 187 R N 1.878 122.375 120.500 -0.005 0.000 2.234 187 R HA 0.131 4.471 4.340 -0.001 0.000 0.324 187 R C 0.776 177.201 176.300 0.208 0.000 1.054 187 R CA -0.527 55.616 56.100 0.071 0.000 0.912 187 R CB 0.816 31.250 30.300 0.223 0.000 1.030 187 R HN 0.549 nan 8.270 nan 0.000 0.455 188 G N 1.366 110.360 108.800 0.322 0.000 2.594 188 G HA2 0.230 4.189 3.960 -0.001 0.000 0.243 188 G HA3 0.230 4.189 3.960 -0.001 0.000 0.243 188 G C -0.481 174.619 174.900 0.334 0.000 1.229 188 G CA 0.194 45.495 45.100 0.334 0.000 0.843 188 G HN 0.654 nan 8.290 nan 0.000 0.578 189 D N -1.742 118.787 120.400 0.215 0.000 2.808 189 D HA 0.487 5.126 4.640 -0.001 0.000 0.294 189 D C -0.459 175.918 176.300 0.129 0.000 1.278 189 D CA 0.096 54.211 54.000 0.191 0.000 0.756 189 D CB 0.545 41.450 40.800 0.174 0.000 1.271 189 D HN 0.720 nan 8.370 nan 0.000 0.425 190 A N 0.037 122.933 122.820 0.127 0.000 2.295 190 A HA 0.694 5.014 4.320 -0.001 0.000 0.318 190 A C -0.264 177.342 177.584 0.036 0.000 1.134 190 A CA -0.364 51.720 52.037 0.078 0.000 0.827 190 A CB 0.674 19.729 19.000 0.092 0.000 1.136 190 A HN 0.624 nan 8.150 nan 0.000 0.493 191 c N -0.199 118.421 118.600 0.033 0.000 2.630 191 c HA 0.510 5.080 4.570 -0.001 0.000 0.346 191 c C 1.893 176.004 174.090 0.035 0.000 1.245 191 c CA -0.140 56.206 56.329 0.028 0.000 1.804 191 c CB 1.573 44.107 42.510 0.040 0.000 2.279 191 c HN 1.136 nan 8.230 nan 0.000 0.498 192 E N 1.130 121.352 120.200 0.037 0.000 2.114 192 E HA -0.152 4.197 4.350 -0.001 0.000 0.199 192 E C 1.994 178.640 176.600 0.078 0.000 1.008 192 E CA 2.196 58.633 56.400 0.062 0.000 0.810 192 E CB -0.501 29.233 29.700 0.057 0.000 0.739 192 E HN 0.905 nan 8.360 nan 0.000 0.456 193 G N -0.349 108.492 108.800 0.069 0.000 2.559 193 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.216 193 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.216 193 G C 0.940 175.905 174.900 0.109 0.000 1.126 193 G CA 0.858 46.009 45.100 0.085 0.000 0.778 193 G HN 0.254 nan 8.290 nan 0.000 0.543 194 D N 0.178 120.631 120.400 0.088 0.000 2.360 194 D HA 0.087 4.727 4.640 -0.001 0.000 0.210 194 D C 0.975 177.326 176.300 0.084 0.000 1.047 194 D CA 0.061 54.113 54.000 0.086 0.000 0.854 194 D CB 0.354 41.188 40.800 0.057 0.000 0.936 194 D HN 0.073 nan 8.370 nan 0.000 0.514 195 S N -0.369 115.381 115.700 0.082 0.000 2.558 195 S HA 0.272 4.742 4.470 -0.001 0.000 0.287 195 S C 1.587 176.214 174.600 0.046 0.000 1.321 195 S CA 0.878 59.130 58.200 0.087 0.000 1.048 195 S CB 0.980 64.290 63.200 0.184 0.000 0.844 195 S HN 0.486 nan 8.310 nan 0.000 0.512 196 G N 1.684 110.508 108.800 0.040 0.000 2.225 196 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.254 196 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.254 196 G C 0.430 175.399 174.900 0.116 0.000 0.988 196 G CA 0.032 45.158 45.100 0.044 0.000 0.625 196 G HN 1.136 nan 8.290 nan 0.000 0.527 197 G N 0.868 109.748 108.800 0.133 0.000 2.572 197 G HA2 0.604 4.564 3.960 -0.001 0.000 0.261 197 G HA3 0.604 4.564 3.960 -0.001 0.000 0.261 197 G C -1.878 173.154 174.900 0.219 0.000 1.197 197 G CA -0.234 44.967 45.100 0.169 0.000 0.870 197 G HN 0.368 nan 8.290 nan 0.000 0.548 198 P HA 0.310 nan 4.420 nan 0.000 0.284 198 P C -1.432 176.070 177.300 0.336 0.000 1.258 198 P CA -0.550 62.717 63.100 0.278 0.000 0.824 198 P CB 1.557 33.395 31.700 0.229 0.000 1.038 199 F N 3.801 123.889 119.950 0.231 0.000 2.366 199 F HA 0.359 4.886 4.527 -0.001 0.000 0.366 199 F C -0.561 175.352 175.800 0.189 0.000 1.096 199 F CA -0.772 57.353 58.000 0.208 0.000 1.060 199 F CB 0.570 39.675 39.000 0.175 0.000 1.282 199 F HN 0.145 nan 8.300 nan 0.000 0.450 200 V N 3.856 123.772 119.914 0.003 0.000 2.975 200 V HA 0.715 4.835 4.120 -0.001 0.000 0.318 200 V C -0.522 175.648 176.094 0.128 0.000 1.077 200 V CA -0.865 61.516 62.300 0.136 0.000 1.000 200 V CB 2.034 33.966 31.823 0.182 0.000 1.066 200 V HN 0.780 nan 8.190 nan 0.000 0.452 201 M N 1.921 121.669 119.600 0.247 0.000 2.433 201 M HA 0.495 4.974 4.480 -0.001 0.000 0.290 201 M C -0.984 175.266 176.300 -0.083 0.000 1.173 201 M CA -0.504 54.855 55.300 0.097 0.000 0.905 201 M CB 2.748 35.392 32.600 0.073 0.000 1.692 201 M HN 0.795 nan 8.290 nan 0.000 0.462 202 K N 1.094 121.184 120.400 -0.517 0.000 2.211 202 K HA 0.436 4.755 4.320 -0.001 0.000 0.275 202 K C 0.078 176.457 176.600 -0.368 0.000 1.024 202 K CA -0.126 55.653 56.287 -0.847 0.000 0.887 202 K CB 1.686 33.316 32.500 -1.449 0.000 1.084 202 K HN 0.740 nan 8.250 nan 0.000 0.463 203 S N 3.331 118.910 115.700 -0.203 0.000 2.371 203 S HA -0.091 4.379 4.470 -0.001 0.000 0.159 203 S C 0.746 175.276 174.600 -0.116 0.000 1.281 203 S CA 0.964 59.098 58.200 -0.111 0.000 2.161 203 S CB -0.403 62.798 63.200 0.000 0.000 0.406 203 S HN 1.024 nan 8.310 nan 0.000 0.374 204 N N 0.694 119.401 118.700 0.013 0.000 2.339 204 N HA -0.389 4.351 4.740 -0.001 0.000 0.233 204 N C 0.129 175.655 175.510 0.027 0.000 1.347 204 N CA 1.267 54.339 53.050 0.036 0.000 0.817 204 N CB -1.477 37.058 38.487 0.079 0.000 1.269 204 N HN 0.666 nan 8.380 nan 0.000 0.608 205 N N -0.943 117.753 118.700 -0.007 0.000 2.776 205 N HA -0.164 4.576 4.740 -0.001 0.000 0.250 205 N C -1.084 174.409 175.510 -0.029 0.000 1.112 205 N CA 1.316 54.343 53.050 -0.037 0.000 0.733 205 N CB -0.569 37.914 38.487 -0.007 0.000 1.097 205 N HN 0.587 nan 8.380 nan 0.000 0.558 206 R N -0.917 119.579 120.500 -0.007 0.000 2.711 206 R HA 0.472 4.811 4.340 -0.001 0.000 0.284 206 R C -0.698 175.573 176.300 -0.049 0.000 0.968 206 R CA -0.646 55.455 56.100 0.000 0.000 0.924 206 R CB 0.813 31.077 30.300 -0.061 0.000 1.162 206 R HN 0.080 nan 8.270 nan 0.000 0.465 207 W N 1.565 122.795 121.300 -0.116 0.000 2.365 207 W HA 0.328 4.988 4.660 -0.000 0.000 0.316 207 W C -0.456 175.841 176.519 -0.370 0.000 1.164 207 W CA 0.027 57.277 57.345 -0.159 0.000 1.204 207 W CB 0.534 29.826 29.460 -0.281 0.000 1.213 207 W HN 0.399 nan 8.180 nan 0.000 0.539 208 Y N 1.173 121.478 120.300 0.009 0.000 2.409 208 Y HA 0.214 4.764 4.550 -0.001 0.000 0.343 208 Y C 0.149 176.043 175.900 -0.009 0.000 0.973 208 Y CA -1.345 56.736 58.100 -0.032 0.000 1.064 208 Y CB 1.874 40.327 38.460 -0.011 0.000 1.207 208 Y HN 0.305 nan 8.280 nan 0.000 0.452 209 Q N 3.607 123.471 119.800 0.106 0.000 2.337 209 Q HA 0.183 4.523 4.340 -0.001 0.000 0.255 209 Q C 0.063 176.216 176.000 0.255 0.000 0.997 209 Q CA -0.395 55.495 55.803 0.145 0.000 0.925 209 Q CB 0.664 29.448 28.738 0.078 0.000 1.212 209 Q HN 0.777 nan 8.270 nan 0.000 0.436 210 M N 2.052 121.849 119.600 0.329 0.000 2.394 210 M HA 0.257 4.737 4.480 -0.001 0.000 0.266 210 M C 0.792 177.319 176.300 0.380 0.000 1.098 210 M CA 0.638 56.101 55.300 0.272 0.000 1.149 210 M CB -0.133 32.568 32.600 0.169 0.000 1.369 210 M HN 0.582 nan 8.290 nan 0.000 0.450 211 G N 0.056 109.164 108.800 0.514 0.000 2.766 211 G HA2 0.753 4.712 3.960 -0.001 0.000 0.288 211 G HA3 0.753 4.712 3.960 -0.001 0.000 0.288 211 G C -1.427 173.714 174.900 0.402 0.000 1.408 211 G CA -0.606 44.768 45.100 0.456 0.000 0.852 211 G HN 0.137 nan 8.290 nan 0.000 0.487 212 I N 0.443 121.201 120.570 0.314 0.000 2.499 212 I HA 0.247 4.416 4.170 -0.001 0.000 0.288 212 I C -0.177 176.037 176.117 0.162 0.000 1.048 212 I CA -1.025 60.426 61.300 0.253 0.000 1.062 212 I CB 2.427 40.538 38.000 0.185 0.000 1.238 212 I HN 0.124 nan 8.210 nan 0.000 0.426 213 V N 4.895 124.886 119.914 0.129 0.000 2.475 213 V HA -0.063 4.057 4.120 -0.001 0.000 0.292 213 V C 1.106 177.146 176.094 -0.089 0.000 1.003 213 V CA 0.746 62.952 62.300 -0.157 0.000 1.120 213 V CB 0.803 32.606 31.823 -0.034 0.000 0.937 213 V HN 0.971 nan 8.190 nan 0.000 0.476 214 S N 3.657 119.239 115.700 -0.196 0.000 2.506 214 S HA 0.453 4.922 4.470 -0.001 0.000 0.230 214 S C 0.675 175.260 174.600 -0.025 0.000 1.066 214 S CA 0.545 58.758 58.200 0.022 0.000 0.940 214 S CB 0.321 63.538 63.200 0.028 0.000 0.818 214 S HN 1.075 nan 8.310 nan 0.000 0.518 215 A N 0.755 123.477 122.820 -0.163 0.000 2.604 215 A HA 0.634 4.954 4.320 -0.001 0.000 0.285 215 A C -0.001 177.394 177.584 -0.314 0.000 1.095 215 A CA -0.204 51.713 52.037 -0.199 0.000 0.842 215 A CB 0.420 19.329 19.000 -0.152 0.000 1.385 215 A HN 0.471 nan 8.150 nan 0.000 0.404 216 G N 1.007 109.676 108.800 -0.218 0.000 2.467 216 G HA2 0.646 4.605 3.960 -0.001 0.000 0.257 216 G HA3 0.646 4.605 3.960 -0.001 0.000 0.257 216 G C 0.430 175.230 174.900 -0.167 0.000 1.227 216 G CA 0.403 45.398 45.100 -0.175 0.000 0.835 216 G HN 1.519 nan 8.290 nan 0.000 0.556 220 c N -0.208 118.409 118.600 0.027 0.000 4.550 220 c HA -0.144 4.426 4.570 -0.001 0.000 0.282 220 c C 2.230 176.336 174.090 0.028 0.000 1.290 220 c CA 0.935 57.285 56.329 0.035 0.000 1.964 220 c CB -1.906 40.628 42.510 0.040 0.000 1.284 220 c HN 1.705 nan 8.230 nan 0.000 0.758 221 R N 1.411 121.907 120.500 -0.007 0.000 2.955 221 R HA -0.306 4.034 4.340 -0.001 0.000 0.108 221 R C 1.145 177.435 176.300 -0.017 0.000 0.471 221 R CA 2.757 58.849 56.100 -0.013 0.000 0.574 221 R CB -0.808 29.480 30.300 -0.019 0.000 0.681 221 R HN 0.854 nan 8.270 nan 0.000 0.374 222 K N -4.090 116.299 120.400 -0.019 0.000 3.425 222 K HA -0.153 4.167 4.320 -0.001 0.000 0.288 222 K C 1.003 177.578 176.600 -0.042 0.000 1.373 222 K CA 0.666 56.942 56.287 -0.018 0.000 0.901 222 K CB -1.826 30.667 32.500 -0.012 0.000 1.490 222 K HN 0.562 nan 8.250 nan 0.000 0.484 223 G N 1.267 110.032 108.800 -0.058 0.000 3.346 223 G HA2 -0.500 3.460 3.960 -0.001 0.000 0.366 223 G HA3 -0.500 3.460 3.960 -0.001 0.000 0.366 223 G C 0.835 175.663 174.900 -0.122 0.000 1.891 223 G CA 2.247 47.290 45.100 -0.094 0.000 2.071 223 G HN 0.307 nan 8.290 nan 0.000 0.902 224 K N -3.709 116.594 120.400 -0.161 0.000 7.841 224 K HA -0.065 4.254 4.320 -0.001 0.000 0.229 224 K C -0.413 175.949 176.600 -0.397 0.000 1.528 224 K CA 1.263 57.341 56.287 -0.349 0.000 1.076 224 K CB -0.672 31.605 32.500 -0.373 0.000 0.391 224 K HN 0.574 nan 8.250 nan 0.000 0.439 225 Y N 0.539 120.854 120.300 0.025 0.000 2.499 225 Y HA 0.641 5.191 4.550 -0.001 0.000 0.347 225 Y C 0.788 176.630 175.900 -0.096 0.000 0.987 225 Y CA -0.696 57.439 58.100 0.059 0.000 1.044 225 Y CB 1.987 40.551 38.460 0.173 0.000 1.245 225 Y HN 0.307 nan 8.280 nan 0.000 0.461 226 G N 1.989 110.907 108.800 0.196 0.000 2.377 226 G HA2 0.514 4.474 3.960 -0.001 0.000 0.299 226 G HA3 0.514 4.474 3.960 -0.001 0.000 0.299 226 G C -1.136 173.858 174.900 0.158 0.000 1.150 226 G CA -0.493 44.598 45.100 -0.015 0.000 0.847 226 G HN 0.479 nan 8.290 nan 0.000 0.501 227 F N 0.681 120.545 119.950 -0.143 0.000 2.404 227 F HA 0.468 4.994 4.527 -0.001 0.000 0.339 227 F C -0.431 175.060 175.800 -0.516 0.000 1.105 227 F CA -0.815 57.078 58.000 -0.178 0.000 1.087 227 F CB 1.679 40.607 39.000 -0.119 0.000 1.143 227 F HN 0.273 nan 8.300 nan 0.000 0.491 228 Y N 0.001 120.130 120.300 -0.284 0.000 2.512 228 Y HA 0.299 4.849 4.550 -0.001 0.000 0.348 228 Y C 0.122 175.805 175.900 -0.362 0.000 0.990 228 Y CA -1.386 56.426 58.100 -0.481 0.000 1.033 228 Y CB 1.887 39.664 38.460 -1.138 0.000 1.259 228 Y HN 0.399 nan 8.280 nan 0.000 0.461 229 T N 2.583 117.136 114.554 -0.000 0.000 2.851 229 T HA 0.003 4.352 4.350 -0.001 0.000 0.298 229 T C -0.246 174.601 174.700 0.245 0.000 0.977 229 T CA -0.207 61.959 62.100 0.110 0.000 1.126 229 T CB -0.140 68.805 68.868 0.128 0.000 0.916 229 T HN 0.447 nan 8.240 nan 0.000 0.529 230 H N 4.521 123.737 119.070 0.244 0.000 3.232 230 H HA 0.122 4.678 4.556 -0.001 0.000 0.254 230 H C 1.078 176.568 175.328 0.269 0.000 1.213 230 H CA -0.461 55.805 56.048 0.363 0.000 1.503 230 H CB -0.048 29.880 29.762 0.277 0.000 1.563 230 H HN 0.388 nan 8.280 nan 0.000 0.490 231 V N 6.174 126.356 119.914 0.446 0.000 2.287 231 V HA -0.307 3.812 4.120 -0.001 0.000 0.248 231 V C 2.237 178.562 176.094 0.386 0.000 1.053 231 V CA 1.997 64.520 62.300 0.371 0.000 1.027 231 V CB -0.902 31.113 31.823 0.319 0.000 0.646 231 V HN 0.624 nan 8.190 nan 0.000 0.447 232 F N 1.326 121.497 119.950 0.368 0.000 2.126 232 F HA -0.167 4.359 4.527 -0.001 0.000 0.299 232 F C 2.486 178.374 175.800 0.146 0.000 1.096 232 F CA 1.600 59.747 58.000 0.245 0.000 1.255 232 F CB -0.311 38.836 39.000 0.244 0.000 0.997 232 F HN -0.029 nan 8.300 nan 0.000 0.479 233 R N 0.405 120.898 120.500 -0.011 0.000 2.341 233 R HA -0.009 4.331 4.340 -0.001 0.000 0.213 233 R C 1.051 177.280 176.300 -0.118 0.000 1.082 233 R CA 0.768 56.726 56.100 -0.237 0.000 1.017 233 R CB -0.571 29.560 30.300 -0.282 0.000 0.860 233 R HN 0.400 nan 8.270 nan 0.000 0.473 234 L N -0.566 120.656 121.223 -0.002 0.000 3.229 234 L HA 0.207 4.546 4.340 -0.001 0.000 0.286 234 L C 1.685 178.639 176.870 0.140 0.000 1.239 234 L CA -0.146 54.768 54.840 0.123 0.000 1.035 234 L CB 0.337 42.528 42.059 0.221 0.000 1.408 234 L HN -0.087 nan 8.230 nan 0.000 0.593 235 K N 0.790 121.165 120.400 -0.043 0.000 2.211 235 K HA -0.066 4.254 4.320 -0.001 0.000 0.203 235 K C 1.991 178.560 176.600 -0.052 0.000 1.050 235 K CA 1.020 57.281 56.287 -0.044 0.000 0.945 235 K CB 0.259 32.680 32.500 -0.132 0.000 0.732 235 K HN 0.282 nan 8.250 nan 0.000 0.451 236 R N -0.866 119.601 120.500 -0.055 0.000 2.073 236 R HA -0.143 4.197 4.340 -0.001 0.000 0.229 236 R C 1.935 178.238 176.300 0.003 0.000 1.120 236 R CA 1.606 57.682 56.100 -0.039 0.000 0.967 236 R CB -0.314 29.966 30.300 -0.034 0.000 0.862 236 R HN 0.338 nan 8.270 nan 0.000 0.436 237 W N 1.435 122.684 121.300 -0.084 0.000 2.358 237 W HA -0.106 4.554 4.660 -0.001 0.000 0.303 237 W C 1.533 177.971 176.519 -0.136 0.000 1.208 237 W CA 1.186 58.467 57.345 -0.107 0.000 1.274 237 W CB -0.291 29.122 29.460 -0.078 0.000 1.138 237 W HN -0.067 nan 8.180 nan 0.000 0.515 238 I N 0.593 121.082 120.570 -0.135 0.000 2.194 238 I HA -0.395 3.774 4.170 -0.001 0.000 0.246 238 I C 2.674 178.496 176.117 -0.493 0.000 1.093 238 I CA 2.153 63.216 61.300 -0.395 0.000 1.355 238 I CB -0.731 37.207 38.000 -0.103 0.000 1.046 238 I HN 0.192 nan 8.210 nan 0.000 0.413 239 Q N 1.284 120.895 119.800 -0.316 0.000 2.079 239 Q HA -0.251 4.089 4.340 -0.001 0.000 0.200 239 Q C 2.316 178.105 176.000 -0.351 0.000 0.974 239 Q CA 1.538 57.163 55.803 -0.298 0.000 0.840 239 Q CB -0.036 28.595 28.738 -0.178 0.000 0.898 239 Q HN 0.319 nan 8.270 nan 0.000 0.430 240 K N -0.126 120.072 120.400 -0.337 0.000 2.009 240 K HA -0.161 4.158 4.320 -0.001 0.000 0.210 240 K C 1.956 178.290 176.600 -0.442 0.000 1.049 240 K CA 1.742 57.838 56.287 -0.319 0.000 0.929 240 K CB -0.160 32.196 32.500 -0.241 0.000 0.714 240 K HN 0.177 nan 8.250 nan 0.000 0.440 241 V N 1.835 121.334 119.914 -0.692 0.000 2.295 241 V HA -0.266 3.854 4.120 -0.001 0.000 0.246 241 V C 2.385 178.052 176.094 -0.712 0.000 1.049 241 V CA 1.806 63.630 62.300 -0.793 0.000 1.024 241 V CB -0.322 30.795 31.823 -1.176 0.000 0.648 241 V HN 0.334 nan 8.190 nan 0.000 0.447 242 I N -0.157 119.932 120.570 -0.802 0.000 2.252 242 I HA -0.200 3.970 4.170 -0.001 0.000 0.245 242 I C 2.322 178.154 176.117 -0.475 0.000 1.102 242 I CA 1.469 62.303 61.300 -0.777 0.000 1.385 242 I CB -0.549 36.909 38.000 -0.904 0.000 1.064 242 I HN 0.317 nan 8.210 nan 0.000 0.414 243 D N 0.422 120.567 120.400 -0.424 0.000 2.123 243 D HA -0.262 4.378 4.640 -0.001 0.000 0.196 243 D C 2.091 178.152 176.300 -0.399 0.000 0.992 243 D CA 1.442 55.222 54.000 -0.367 0.000 0.833 243 D CB -0.149 40.493 40.800 -0.263 0.000 0.954 243 D HN 0.466 nan 8.370 nan 0.000 0.455 244 Q N -0.958 118.650 119.800 -0.320 0.000 2.376 244 Q HA -0.049 4.290 4.340 -0.001 0.000 0.206 244 Q C -0.212 175.741 176.000 -0.078 0.000 0.921 244 Q CA 0.130 55.806 55.803 -0.212 0.000 0.911 244 Q CB 0.312 28.961 28.738 -0.148 0.000 1.032 244 Q HN -0.003 nan 8.270 nan 0.000 0.510 245 F N -0.159 119.707 119.950 -0.140 0.000 3.056 245 F HA -0.126 4.400 4.527 -0.000 0.000 0.301 245 F C 0.755 176.423 175.800 -0.220 0.000 0.907 245 F CA 1.066 59.054 58.000 -0.020 0.000 1.113 245 F CB -1.903 37.181 39.000 0.141 0.000 1.123 245 F HN 0.380 nan 8.300 nan 0.000 0.661 246 G N 0.000 108.578 108.800 -0.369 0.000 5.446 246 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 246 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 246 G CA 0.000 44.875 45.100 -0.376 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925