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 3eq0_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXXQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVID 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 0.000 176.147 176.117 0.049 0.000 1.063 16 I CA 0.000 61.330 61.300 0.050 0.000 1.566 16 I CB 0.000 38.012 38.000 0.020 0.000 1.214 17 V N 6.135 126.085 119.914 0.060 0.000 2.394 17 V HA 0.466 4.558 4.120 -0.047 0.000 0.282 17 V C 0.704 176.833 176.094 0.058 0.000 1.031 17 V CA -0.244 62.089 62.300 0.055 0.000 0.881 17 V CB 1.285 33.142 31.823 0.056 0.000 0.982 17 V HN 0.849 nan 8.190 nan 0.000 0.451 18 E N 1.853 122.080 120.200 0.045 0.000 2.868 18 E HA -0.168 4.154 4.350 -0.047 0.000 0.278 18 E C 0.573 177.201 176.600 0.046 0.000 1.009 18 E CA 1.077 57.503 56.400 0.043 0.000 0.856 18 E CB -1.295 28.435 29.700 0.050 0.000 1.428 18 E HN 0.995 nan 8.360 nan 0.000 0.423 19 G N -0.740 108.083 108.800 0.037 0.000 2.641 19 G HA2 0.685 4.616 3.960 -0.047 0.000 0.239 19 G HA3 0.685 4.616 3.960 -0.047 0.000 0.239 19 G C -0.126 174.783 174.900 0.014 0.000 1.402 19 G CA 0.372 45.488 45.100 0.028 0.000 1.046 19 G HN 0.159 nan 8.290 nan 0.000 0.565 20 S N -1.059 114.642 115.700 0.002 0.000 2.651 20 S HA 0.470 4.912 4.470 -0.047 0.000 0.279 20 S C -1.791 172.801 174.600 -0.013 0.000 1.148 20 S CA -0.801 57.399 58.200 -0.000 0.000 0.837 20 S CB 1.840 65.043 63.200 0.006 0.000 1.138 20 S HN 0.450 nan 8.310 nan 0.000 0.478 21 D N 1.851 122.250 120.400 -0.002 0.000 2.424 21 D HA 0.471 5.083 4.640 -0.047 0.000 0.244 21 D C 0.318 176.630 176.300 0.021 0.000 1.134 21 D CA 0.214 54.215 54.000 0.003 0.000 0.881 21 D CB 0.632 41.455 40.800 0.038 0.000 1.191 21 D HN 0.724 nan 8.370 nan 0.000 0.445 22 A N 2.930 125.762 122.820 0.020 0.000 2.445 22 A HA 0.093 4.384 4.320 -0.047 0.000 0.242 22 A C 0.549 178.192 177.584 0.099 0.000 1.075 22 A CA -0.223 51.831 52.037 0.029 0.000 0.777 22 A CB 0.152 19.148 19.000 -0.007 0.000 1.013 22 A HN 0.547 nan 8.150 nan 0.000 0.493 23 E N 0.705 120.902 120.200 -0.005 0.000 2.404 23 E HA 0.154 4.475 4.350 -0.047 0.000 0.261 23 E C -0.161 176.366 176.600 -0.121 0.000 1.074 23 E CA -0.527 55.842 56.400 -0.053 0.000 0.917 23 E CB 0.415 30.076 29.700 -0.065 0.000 0.965 23 E HN 0.448 nan 8.360 nan 0.000 0.433 24 I N 2.039 122.488 120.570 -0.201 0.000 2.752 24 I HA -0.059 4.083 4.170 -0.047 0.000 0.289 24 I C 1.562 177.614 176.117 -0.107 0.000 1.197 24 I CA 1.062 62.235 61.300 -0.212 0.000 1.432 24 I CB -0.646 37.261 38.000 -0.155 0.000 1.359 24 I HN 0.908 nan 8.210 nan 0.000 0.571 25 G N 5.479 114.238 108.800 -0.069 0.000 2.155 25 G HA2 -0.355 3.576 3.960 -0.047 0.000 0.257 25 G HA3 -0.355 3.576 3.960 -0.047 0.000 0.257 25 G C 0.995 175.725 174.900 -0.283 0.000 0.983 25 G CA 0.654 45.666 45.100 -0.146 0.000 0.676 25 G HN 0.627 nan 8.290 nan 0.000 0.528 26 M N -0.102 119.329 119.600 -0.281 0.000 2.319 26 M HA 0.162 4.613 4.480 -0.047 0.000 0.265 26 M C 0.751 176.672 176.300 -0.631 0.000 1.068 26 M CA 1.729 56.810 55.300 -0.364 0.000 1.118 26 M CB 0.272 32.722 32.600 -0.251 0.000 1.395 26 M HN 0.165 nan 8.290 nan 0.000 0.435 27 S N 0.742 116.032 115.700 -0.684 0.000 2.235 27 S HA 0.288 4.730 4.470 -0.047 0.000 0.152 27 S C -2.106 171.851 174.600 -1.072 0.000 1.649 27 S CA -0.938 56.612 58.200 -1.083 0.000 1.277 27 S CB 0.897 63.735 63.200 -0.605 0.000 1.299 27 S HN 0.271 nan 8.310 nan 0.000 0.388 28 P HA 0.031 nan 4.420 nan 0.000 0.237 28 P C 0.583 177.698 177.300 -0.308 0.000 1.178 28 P CA 0.321 63.103 63.100 -0.530 0.000 0.766 28 P CB -0.274 31.187 31.700 -0.399 0.000 0.876 29 W N -0.798 120.484 121.300 -0.029 0.000 3.139 29 W HA 0.372 5.008 4.660 -0.039 0.000 0.260 29 W C 0.627 177.167 176.519 0.035 0.000 1.312 29 W CA -0.573 56.767 57.345 -0.007 0.000 1.606 29 W CB -1.419 28.030 29.460 -0.019 0.000 1.118 29 W HN -0.148 nan 8.180 nan 0.000 0.675 30 Q N 2.205 122.025 119.800 0.032 0.000 2.311 30 Q HA 0.299 4.610 4.340 -0.047 0.000 0.272 30 Q C -0.784 175.356 176.000 0.233 0.000 1.012 30 Q CA 0.234 56.106 55.803 0.114 0.000 0.891 30 Q CB 0.938 29.626 28.738 -0.083 0.000 1.201 30 Q HN 0.112 nan 8.270 nan 0.000 0.391 31 V N 5.740 125.831 119.914 0.294 0.000 2.680 31 V HA 0.431 4.523 4.120 -0.047 0.000 0.309 31 V C -0.395 175.939 176.094 0.400 0.000 1.052 31 V CA -0.847 61.635 62.300 0.302 0.000 0.908 31 V CB 1.882 33.844 31.823 0.231 0.000 1.001 31 V HN 0.943 nan 8.190 nan 0.000 0.431 32 M N 5.019 124.802 119.600 0.305 0.000 2.149 32 M HA 0.521 4.972 4.480 -0.047 0.000 0.342 32 M C -1.244 175.158 176.300 0.171 0.000 1.068 32 M CA -0.556 54.874 55.300 0.218 0.000 0.991 32 M CB 0.985 33.478 32.600 -0.179 0.000 1.596 32 M HN 0.580 nan 8.290 nan 0.000 0.439 33 L N 5.749 127.086 121.223 0.189 0.000 2.361 33 L HA 0.318 4.629 4.340 -0.047 0.000 0.278 33 L C -1.267 175.718 176.870 0.191 0.000 1.113 33 L CA -0.002 54.936 54.840 0.163 0.000 0.849 33 L CB 0.459 42.591 42.059 0.122 0.000 1.155 33 L HN 0.689 nan 8.230 nan 0.000 0.452 34 F N 4.890 124.843 119.950 0.005 0.000 2.482 34 F HA 0.455 4.963 4.527 -0.031 0.000 0.331 34 F C 0.464 176.258 175.800 -0.010 0.000 1.115 34 F CA -0.682 57.307 58.000 -0.017 0.000 0.955 34 F CB 1.208 40.187 39.000 -0.035 0.000 1.136 34 F HN 0.445 nan 8.300 nan 0.000 0.452 35 R N 2.802 122.920 120.500 -0.637 0.000 2.650 35 R HA 0.541 4.853 4.340 -0.047 0.000 0.232 35 R C -0.078 175.871 176.300 -0.585 0.000 1.247 35 R CA 0.087 55.907 56.100 -0.468 0.000 1.061 35 R CB 0.177 30.265 30.300 -0.355 0.000 1.279 35 R HN 0.832 nan 8.270 nan 0.000 0.549 36 S N 1.891 117.515 115.700 -0.127 0.000 2.506 36 S HA 0.197 4.639 4.470 -0.047 0.000 0.291 36 S C -1.937 172.605 174.600 -0.097 0.000 1.230 36 S CA -1.131 57.012 58.200 -0.094 0.000 1.107 36 S CB -0.394 62.774 63.200 -0.053 0.000 0.942 36 S HN 0.296 nan 8.310 nan 0.000 0.502 37 P HA 0.189 nan 4.420 nan 0.000 0.271 37 P C -0.502 176.684 177.300 -0.189 0.000 1.216 37 P CA -0.308 62.729 63.100 -0.106 0.000 0.771 37 P CB 0.441 32.092 31.700 -0.082 0.000 0.864 38 Q N 2.692 122.390 119.800 -0.171 0.000 2.244 38 Q HA 0.084 4.396 4.340 -0.047 0.000 0.276 38 Q C 0.392 176.182 176.000 -0.349 0.000 1.122 38 Q CA 0.724 56.334 55.803 -0.321 0.000 0.920 38 Q CB 0.113 28.880 28.738 0.048 0.000 1.186 38 Q HN 0.520 nan 8.270 nan 0.000 0.393 39 E N 1.836 121.616 120.200 -0.701 0.000 2.429 39 E HA 0.275 4.596 4.350 -0.047 0.000 0.280 39 E C -1.381 175.029 176.600 -0.317 0.000 1.068 39 E CA -1.019 55.186 56.400 -0.324 0.000 0.837 39 E CB 0.630 30.231 29.700 -0.164 0.000 1.357 39 E HN 0.359 nan 8.360 nan 0.000 0.455 40 L N 1.706 122.914 121.223 -0.025 0.000 2.462 40 L HA 0.139 4.450 4.340 -0.047 0.000 0.272 40 L C 0.049 176.927 176.870 0.013 0.000 1.166 40 L CA 0.037 54.909 54.840 0.054 0.000 0.880 40 L CB 0.486 42.601 42.059 0.092 0.000 1.142 40 L HN 0.786 nan 8.230 nan 0.000 0.473 41 L N 4.438 125.680 121.223 0.032 0.000 2.262 41 L HA 0.297 4.609 4.340 -0.047 0.000 0.197 41 L C 0.136 177.054 176.870 0.079 0.000 1.073 41 L CA 0.642 55.500 54.840 0.030 0.000 0.800 41 L CB 0.527 42.592 42.059 0.010 0.000 0.987 41 L HN 0.762 nan 8.230 nan 0.000 0.470 42 c N -2.450 116.218 118.600 0.114 0.000 3.259 42 c HA 0.611 5.152 4.570 -0.047 0.000 0.344 42 c C 0.266 174.478 174.090 0.202 0.000 1.401 42 c CA -0.893 55.516 56.329 0.132 0.000 1.219 42 c CB 0.815 43.366 42.510 0.068 0.000 1.521 42 c HN 0.447 nan 8.230 nan 0.000 0.455 43 G N 0.179 109.104 108.800 0.208 0.000 2.547 43 G HA2 0.852 4.783 3.960 -0.047 0.000 0.291 43 G HA3 0.852 4.783 3.960 -0.047 0.000 0.291 43 G C -0.573 174.443 174.900 0.194 0.000 1.211 43 G CA 0.493 45.740 45.100 0.245 0.000 0.950 43 G HN 1.715 nan 8.290 nan 0.000 0.504 44 A N -0.896 122.054 122.820 0.216 0.000 2.483 44 A HA 0.823 5.114 4.320 -0.047 0.000 0.294 44 A C -0.447 177.271 177.584 0.225 0.000 1.077 44 A CA 0.146 52.304 52.037 0.201 0.000 0.633 44 A CB 0.907 20.020 19.000 0.188 0.000 1.318 44 A HN 2.136 nan 8.150 nan 0.000 0.455 45 S N -0.652 115.180 115.700 0.221 0.000 2.546 45 S HA 0.678 5.120 4.470 -0.047 0.000 0.274 45 S C -1.239 173.497 174.600 0.228 0.000 1.121 45 S CA -0.586 57.762 58.200 0.245 0.000 0.887 45 S CB 1.418 64.754 63.200 0.226 0.000 1.094 45 S HN 1.842 nan 8.310 nan 0.000 0.474 46 L N 3.061 124.432 121.223 0.247 0.000 2.281 46 L HA 0.543 4.854 4.340 -0.047 0.000 0.285 46 L C 0.528 177.496 176.870 0.164 0.000 1.074 46 L CA -0.245 54.722 54.840 0.211 0.000 0.817 46 L CB 0.391 42.565 42.059 0.192 0.000 1.168 46 L HN 0.862 nan 8.230 nan 0.000 0.434 47 I N 1.012 121.685 120.570 0.171 0.000 4.139 47 I HA 0.425 4.566 4.170 -0.047 0.000 0.335 47 I C 0.286 176.484 176.117 0.136 0.000 1.327 47 I CA 0.254 61.624 61.300 0.116 0.000 1.112 47 I CB 0.109 38.169 38.000 0.101 0.000 1.058 47 I HN 0.590 nan 8.210 nan 0.000 0.396 48 S N 0.343 116.178 115.700 0.225 0.000 2.683 48 S HA 0.186 4.627 4.470 -0.047 0.000 0.269 48 S C -0.197 174.635 174.600 0.388 0.000 1.165 48 S CA -0.017 58.359 58.200 0.293 0.000 0.840 48 S CB 0.776 64.151 63.200 0.293 0.000 1.169 48 S HN 0.241 nan 8.310 nan 0.000 0.490 49 D N -0.229 120.407 120.400 0.393 0.000 2.371 49 D HA 0.110 4.722 4.640 -0.047 0.000 0.221 49 D C 1.347 177.730 176.300 0.137 0.000 0.986 49 D CA 1.288 55.447 54.000 0.265 0.000 0.899 49 D CB -0.416 40.322 40.800 -0.104 0.000 0.902 49 D HN 0.787 nan 8.370 nan 0.000 0.530 50 R N -0.944 119.629 120.500 0.121 0.000 2.541 50 R HA 0.372 4.684 4.340 -0.047 0.000 0.332 50 R C -0.499 175.679 176.300 -0.204 0.000 0.951 50 R CA -0.306 55.745 56.100 -0.081 0.000 1.136 50 R CB -0.741 29.438 30.300 -0.201 0.000 1.449 50 R HN 0.182 nan 8.270 nan 0.000 0.531 51 W N -0.669 120.684 121.300 0.089 0.000 2.785 51 W HA 0.678 5.309 4.660 -0.047 0.000 0.333 51 W C -0.743 175.835 176.519 0.098 0.000 1.062 51 W CA -0.978 56.415 57.345 0.079 0.000 1.233 51 W CB 2.539 32.023 29.460 0.041 0.000 1.413 51 W HN -0.093 nan 8.180 nan 0.000 0.489 52 V N 4.528 124.668 119.914 0.376 0.000 2.588 52 V HA 0.462 4.554 4.120 -0.047 0.000 0.304 52 V C -1.012 175.255 176.094 0.288 0.000 1.042 52 V CA -1.043 61.423 62.300 0.277 0.000 0.877 52 V CB 1.601 33.550 31.823 0.211 0.000 0.996 52 V HN 0.350 nan 8.190 nan 0.000 0.425 53 L N 4.052 125.420 121.223 0.241 0.000 2.317 53 L HA 0.905 5.217 4.340 -0.047 0.000 0.281 53 L C -0.060 176.930 176.870 0.199 0.000 1.024 53 L CA 0.869 55.845 54.840 0.226 0.000 0.810 53 L CB 1.891 44.069 42.059 0.199 0.000 1.240 53 L HN 0.872 nan 8.230 nan 0.000 0.427 54 T N 2.720 117.383 114.554 0.181 0.000 2.671 54 T HA 0.781 5.102 4.350 -0.047 0.000 0.300 54 T C -1.268 173.476 174.700 0.073 0.000 1.238 54 T CA -0.069 62.105 62.100 0.124 0.000 1.020 54 T CB 1.153 70.083 68.868 0.104 0.000 1.503 54 T HN 0.864 nan 8.240 nan 0.000 0.497 55 A N 0.787 123.596 122.820 -0.018 0.000 2.409 55 A HA 0.647 4.938 4.320 -0.047 0.000 0.262 55 A C 1.546 179.007 177.584 -0.205 0.000 1.113 55 A CA 0.376 52.345 52.037 -0.114 0.000 0.790 55 A CB -0.050 18.791 19.000 -0.264 0.000 1.046 55 A HN 1.177 nan 8.150 nan 0.000 0.496 56 A N 1.756 124.409 122.820 -0.280 0.000 1.978 56 A HA -0.180 4.112 4.320 -0.047 0.000 0.220 56 A C 1.809 179.176 177.584 -0.362 0.000 1.170 56 A CA 1.805 53.549 52.037 -0.488 0.000 0.636 56 A CB -0.986 17.318 19.000 -1.160 0.000 0.810 56 A HN 1.102 nan 8.150 nan 0.000 0.448 57 H N -1.907 117.063 119.070 -0.167 0.000 2.521 57 H HA -0.067 4.460 4.556 -0.047 0.000 0.286 57 H C 1.824 177.176 175.328 0.040 0.000 1.034 57 H CA 1.298 57.386 56.048 0.067 0.000 1.278 57 H CB -0.799 29.069 29.762 0.176 0.000 1.386 57 H HN 0.422 nan 8.280 nan 0.000 0.567 58 c N 1.163 119.570 118.600 -0.321 0.000 2.432 58 c HA 0.150 4.691 4.570 -0.047 0.000 0.280 58 c C 1.507 175.569 174.090 -0.047 0.000 1.353 58 c CA 0.028 56.255 56.329 -0.169 0.000 1.766 58 c CB -0.763 41.645 42.510 -0.169 0.000 1.924 58 c HN 0.343 nan 8.230 nan 0.000 0.509 59 L N -0.761 120.435 121.223 -0.044 0.000 2.332 59 L HA 0.427 4.739 4.340 -0.047 0.000 0.269 59 L C 0.339 177.204 176.870 -0.008 0.000 1.016 59 L CA -0.054 54.776 54.840 -0.016 0.000 0.809 59 L CB 1.069 43.123 42.059 -0.007 0.000 1.280 59 L HN -0.121 nan 8.230 nan 0.000 0.447 60 T N -1.150 113.394 114.554 -0.017 0.000 2.927 60 T HA 0.161 4.483 4.350 -0.047 0.000 0.281 60 T C 0.831 175.523 174.700 -0.013 0.000 0.998 60 T CA -0.364 61.726 62.100 -0.017 0.000 1.019 60 T CB 1.268 70.125 68.868 -0.019 0.000 1.061 60 T HN 0.649 nan 8.240 nan 0.000 0.518 61 E N 1.746 121.937 120.200 -0.016 0.000 2.114 61 E HA -0.167 4.155 4.350 -0.047 0.000 0.199 61 E C 1.761 178.357 176.600 -0.006 0.000 1.008 61 E CA 1.953 58.346 56.400 -0.012 0.000 0.810 61 E CB -0.214 29.472 29.700 -0.023 0.000 0.739 61 E HN 0.608 nan 8.360 nan 0.000 0.456 62 N N 0.082 118.776 118.700 -0.011 0.000 2.512 62 N HA -0.074 4.638 4.740 -0.047 0.000 0.183 62 N C 0.464 175.969 175.510 -0.008 0.000 1.073 62 N CA 0.613 53.658 53.050 -0.008 0.000 0.911 62 N CB 0.247 38.727 38.487 -0.012 0.000 0.964 62 N HN 0.113 nan 8.380 nan 0.000 0.447 63 D N -0.191 120.202 120.400 -0.012 0.000 2.347 63 D HA 0.071 4.683 4.640 -0.047 0.000 0.213 63 D C 0.099 176.386 176.300 -0.021 0.000 0.985 63 D CA 0.642 54.629 54.000 -0.022 0.000 0.879 63 D CB 0.520 41.303 40.800 -0.029 0.000 0.919 63 D HN 0.256 nan 8.370 nan 0.000 0.526 64 L N -0.048 121.177 121.223 0.003 0.000 2.333 64 L HA 0.537 4.849 4.340 -0.047 0.000 0.263 64 L C -0.571 176.338 176.870 0.065 0.000 1.014 64 L CA -0.898 53.958 54.840 0.027 0.000 0.820 64 L CB 2.322 44.400 42.059 0.032 0.000 1.352 64 L HN -0.325 nan 8.230 nan 0.000 0.421 65 L N 1.023 122.318 121.223 0.121 0.000 2.371 65 L HA 0.639 4.950 4.340 -0.047 0.000 0.262 65 L C -0.927 176.030 176.870 0.146 0.000 1.006 65 L CA -0.943 53.981 54.840 0.140 0.000 0.818 65 L CB 2.668 44.847 42.059 0.200 0.000 1.354 65 L HN 0.199 nan 8.230 nan 0.000 0.415 66 V N 2.392 122.368 119.914 0.104 0.000 2.370 66 V HA 0.435 4.526 4.120 -0.047 0.000 0.283 66 V C -0.245 175.889 176.094 0.068 0.000 1.023 66 V CA -0.474 61.886 62.300 0.100 0.000 0.857 66 V CB 1.500 33.381 31.823 0.097 0.000 0.985 66 V HN 0.634 nan 8.190 nan 0.000 0.443 67 R N 6.180 126.709 120.500 0.047 0.000 2.288 67 R HA 0.648 4.960 4.340 -0.047 0.000 0.326 67 R C -1.046 175.280 176.300 0.043 0.000 0.959 67 R CA -0.353 55.738 56.100 -0.014 0.000 0.834 67 R CB 1.390 31.598 30.300 -0.152 0.000 1.157 67 R HN 0.585 nan 8.270 nan 0.000 0.470 68 I N 0.597 121.205 120.570 0.064 0.000 2.530 68 I HA 0.422 4.563 4.170 -0.047 0.000 0.297 68 I C 1.033 177.205 176.117 0.091 0.000 1.011 68 I CA -0.589 60.777 61.300 0.110 0.000 1.107 68 I CB 2.073 40.148 38.000 0.126 0.000 1.285 68 I HN 0.862 nan 8.210 nan 0.000 0.436 69 G N 3.461 112.331 108.800 0.116 0.000 2.136 69 G HA2 -0.218 3.713 3.960 -0.047 0.000 0.242 69 G HA3 -0.218 3.713 3.960 -0.047 0.000 0.242 69 G C 0.118 175.066 174.900 0.079 0.000 0.989 69 G CA -0.316 44.848 45.100 0.107 0.000 0.682 69 G HN 0.599 nan 8.290 nan 0.000 0.522 70 K N -1.268 119.221 120.400 0.147 0.000 2.126 70 K HA 0.591 4.882 4.320 -0.047 0.000 0.257 70 K C 0.779 177.604 176.600 0.374 0.000 1.007 70 K CA -0.272 56.111 56.287 0.160 0.000 0.928 70 K CB 1.104 33.613 32.500 0.014 0.000 1.013 70 K HN 0.316 nan 8.250 nan 0.000 0.473 71 H N -0.428 118.763 119.070 0.202 0.000 1.920 71 H HA 0.085 4.600 4.556 -0.068 0.000 0.186 71 H C -0.149 175.371 175.328 0.319 0.000 0.924 71 H CA 0.361 56.545 56.048 0.227 0.000 1.039 71 H CB 0.102 29.893 29.762 0.048 0.000 1.126 71 H HN 0.564 nan 8.280 nan 0.000 0.379 72 S N 1.158 116.918 115.700 0.099 0.000 2.576 72 S HA 0.086 4.528 4.470 -0.047 0.000 0.276 72 S C 1.333 175.886 174.600 -0.079 0.000 1.339 72 S CA -0.268 57.932 58.200 -0.000 0.000 1.039 72 S CB 2.071 65.263 63.200 -0.012 0.000 0.902 72 S HN 0.563 nan 8.310 nan 0.000 0.516 73 R N 1.211 121.668 120.500 -0.071 0.000 2.062 73 R HA -0.101 4.210 4.340 -0.047 0.000 0.231 73 R C 2.091 178.222 176.300 -0.283 0.000 1.136 73 R CA 2.015 57.918 56.100 -0.328 0.000 0.948 73 R CB -0.871 29.421 30.300 -0.014 0.000 0.845 73 R HN 0.925 nan 8.270 nan 0.000 0.430 74 T N -2.528 111.952 114.554 -0.123 0.000 3.040 74 T HA 0.266 4.587 4.350 -0.047 0.000 0.252 74 T C 1.126 175.783 174.700 -0.071 0.000 1.064 74 T CA 0.255 62.309 62.100 -0.077 0.000 1.110 74 T CB -0.221 68.635 68.868 -0.020 0.000 0.921 74 T HN 0.290 nan 8.240 nan 0.000 0.480 75 R N 0.444 120.902 120.500 -0.070 0.000 2.582 75 R HA 0.567 4.878 4.340 -0.047 0.000 0.271 75 R C -0.028 176.246 176.300 -0.044 0.000 1.078 75 R CA -0.590 55.486 56.100 -0.041 0.000 1.127 75 R CB -0.594 29.683 30.300 -0.038 0.000 1.038 75 R HN 0.532 nan 8.270 nan 0.000 0.500 76 Y N 0.707 120.935 120.300 -0.120 0.000 2.455 76 Y HA 0.614 5.142 4.550 -0.037 0.000 0.398 76 Y C 0.583 176.420 175.900 -0.105 0.000 1.386 76 Y CA -0.509 57.511 58.100 -0.133 0.000 1.816 76 Y CB 0.877 39.268 38.460 -0.115 0.000 1.740 76 Y HN 0.802 nan 8.280 nan 0.000 0.612 77 R N 1.234 121.320 120.500 -0.690 0.000 2.633 77 R HA 0.179 4.490 4.340 -0.047 0.000 0.256 77 R C -1.030 175.113 176.300 -0.261 0.000 1.131 77 R CA -0.230 55.586 56.100 -0.473 0.000 0.994 77 R CB 0.468 30.672 30.300 -0.160 0.000 1.261 77 R HN 0.845 nan 8.270 nan 0.000 0.446 78 N N 1.706 120.297 118.700 -0.181 0.000 2.909 78 N HA -0.206 4.505 4.740 -0.047 0.000 0.242 78 N C 0.009 175.450 175.510 -0.115 0.000 0.975 78 N CA 2.017 55.008 53.050 -0.098 0.000 0.921 78 N CB -1.002 37.444 38.487 -0.068 0.000 1.112 78 N HN 0.633 nan 8.380 nan 0.000 0.581 79 I N -0.478 119.971 120.570 -0.200 0.000 3.669 79 I HA 0.038 4.180 4.170 -0.047 0.000 0.255 79 I C 0.929 176.953 176.117 -0.155 0.000 1.144 79 I CA -0.232 60.927 61.300 -0.234 0.000 1.447 79 I CB 0.071 37.803 38.000 -0.448 0.000 1.622 79 I HN 0.118 nan 8.210 nan 0.000 0.435 80 E N 3.238 123.311 120.200 -0.210 0.000 2.392 80 E HA 0.261 4.582 4.350 -0.047 0.000 0.256 80 E C -0.783 175.780 176.600 -0.061 0.000 1.145 80 E CA -0.392 55.936 56.400 -0.120 0.000 0.929 80 E CB 0.781 30.385 29.700 -0.160 0.000 0.998 80 E HN -0.037 nan 8.360 nan 0.000 0.442 81 K N 1.923 122.326 120.400 0.005 0.000 2.378 81 K HA 0.460 4.751 4.320 -0.047 0.000 0.252 81 K C -0.709 175.917 176.600 0.044 0.000 0.931 81 K CA -0.631 55.681 56.287 0.041 0.000 0.794 81 K CB 1.829 34.366 32.500 0.062 0.000 1.181 81 K HN 0.557 nan 8.250 nan 0.000 0.425 82 I N 1.705 122.306 120.570 0.051 0.000 2.362 82 I HA 0.284 4.425 4.170 -0.047 0.000 0.289 82 I C -0.170 175.969 176.117 0.036 0.000 0.994 82 I CA -0.570 60.752 61.300 0.036 0.000 1.158 82 I CB 1.852 39.868 38.000 0.026 0.000 1.315 82 I HN 0.336 nan 8.210 nan 0.000 0.451 83 S N 6.639 122.363 115.700 0.040 0.000 2.536 83 S HA 0.673 5.114 4.470 -0.047 0.000 0.298 83 S C -0.318 174.301 174.600 0.032 0.000 1.083 83 S CA -0.796 57.424 58.200 0.034 0.000 0.995 83 S CB 2.270 65.493 63.200 0.038 0.000 1.058 83 S HN 0.461 nan 8.310 nan 0.000 0.488 84 M N 2.453 122.063 119.600 0.017 0.000 2.409 84 M HA 0.444 4.896 4.480 -0.047 0.000 0.329 84 M C -1.065 175.235 176.300 0.000 0.000 1.180 84 M CA -0.899 54.409 55.300 0.013 0.000 1.053 84 M CB 0.579 33.181 32.600 0.005 0.000 1.586 84 M HN 0.210 nan 8.290 nan 0.000 0.461 85 L N 1.754 122.979 121.223 0.002 0.000 2.312 85 L HA 0.218 4.530 4.340 -0.047 0.000 0.281 85 L C 1.114 177.965 176.870 -0.032 0.000 1.070 85 L CA 0.505 55.338 54.840 -0.013 0.000 0.805 85 L CB 0.697 42.759 42.059 0.005 0.000 1.174 85 L HN 0.857 nan 8.230 nan 0.000 0.434 86 E N 2.625 122.790 120.200 -0.057 0.000 2.075 86 E HA -0.041 4.280 4.350 -0.047 0.000 0.190 86 E C 0.091 176.653 176.600 -0.063 0.000 0.969 86 E CA 0.687 57.050 56.400 -0.063 0.000 0.815 86 E CB 0.646 30.292 29.700 -0.090 0.000 0.776 86 E HN 0.526 nan 8.360 nan 0.000 0.457 87 K N -0.176 120.183 120.400 -0.069 0.000 2.562 87 K HA 0.395 4.686 4.320 -0.047 0.000 0.267 87 K C -1.906 174.642 176.600 -0.087 0.000 0.938 87 K CA -0.431 55.786 56.287 -0.116 0.000 0.840 87 K CB 1.450 33.849 32.500 -0.169 0.000 1.390 87 K HN 0.020 nan 8.250 nan 0.000 0.428 88 I N 3.853 124.328 120.570 -0.158 0.000 2.404 88 I HA 0.388 4.530 4.170 -0.047 0.000 0.293 88 I C -1.130 174.893 176.117 -0.156 0.000 0.992 88 I CA -0.855 60.429 61.300 -0.026 0.000 1.149 88 I CB 1.180 39.187 38.000 0.012 0.000 1.315 88 I HN 0.552 nan 8.210 nan 0.000 0.446 89 Y N 6.407 126.855 120.300 0.246 0.000 2.338 89 Y HA 0.532 5.053 4.550 -0.048 0.000 0.328 89 Y C -0.074 176.079 175.900 0.422 0.000 0.965 89 Y CA -0.630 57.666 58.100 0.326 0.000 1.208 89 Y CB 1.108 39.769 38.460 0.334 0.000 1.132 89 Y HN 0.276 nan 8.280 nan 0.000 0.469 90 I N 2.623 123.443 120.570 0.417 0.000 2.437 90 I HA 0.198 4.340 4.170 -0.047 0.000 0.298 90 I C 0.194 176.388 176.117 0.128 0.000 0.984 90 I CA -0.995 60.450 61.300 0.241 0.000 1.214 90 I CB 1.189 39.271 38.000 0.137 0.000 1.365 90 I HN 0.651 nan 8.210 nan 0.000 0.469 91 H N 7.879 126.685 119.070 -0.439 0.000 3.094 91 H HA -0.007 4.520 4.556 -0.048 0.000 0.320 91 H C -1.426 173.778 175.328 -0.207 0.000 1.000 91 H CA -0.423 55.144 56.048 -0.803 0.000 1.413 91 H CB 0.907 30.108 29.762 -0.935 0.000 1.405 91 H HN 0.311 nan 8.280 nan 0.000 0.586 92 P HA -0.131 nan 4.420 nan 0.000 0.223 92 P C 0.944 178.312 177.300 0.112 0.000 1.151 92 P CA 1.415 64.531 63.100 0.028 0.000 0.787 92 P CB 0.167 31.861 31.700 -0.010 0.000 0.788 93 R N -0.651 119.967 120.500 0.197 0.000 2.356 93 R HA 0.028 4.339 4.340 -0.047 0.000 0.234 93 R C 0.560 176.932 176.300 0.121 0.000 0.929 93 R CA -0.448 55.742 56.100 0.150 0.000 1.084 93 R CB -2.100 28.288 30.300 0.146 0.000 1.105 93 R HN 0.244 nan 8.270 nan 0.000 0.515 94 Y N 1.762 122.091 120.300 0.048 0.000 2.729 94 Y HA 0.124 4.646 4.550 -0.047 0.000 0.331 94 Y C -0.072 175.830 175.900 0.004 0.000 1.208 94 Y CA -0.710 57.396 58.100 0.011 0.000 1.521 94 Y CB 0.464 38.976 38.460 0.087 0.000 1.233 94 Y HN 0.237 nan 8.280 nan 0.000 0.539 95 N N 8.584 127.093 118.700 -0.319 0.000 2.955 95 N HA 0.048 4.759 4.740 -0.047 0.000 0.242 95 N C -0.317 174.861 175.510 -0.555 0.000 1.123 95 N CA -0.545 52.219 53.050 -0.476 0.000 0.949 95 N CB -0.193 38.124 38.487 -0.282 0.000 1.214 95 N HN 0.826 nan 8.380 nan 0.000 0.504 96 W N 2.987 123.800 121.300 -0.812 0.000 2.979 96 W HA 0.180 4.812 4.660 -0.047 0.000 0.425 96 W C 0.848 177.178 176.519 -0.314 0.000 0.884 96 W CA -0.581 56.413 57.345 -0.585 0.000 2.044 96 W CB -0.811 28.309 29.460 -0.566 0.000 0.872 96 W HN 0.494 nan 8.180 nan 0.000 0.759 97 E N 2.967 122.968 120.200 -0.332 0.000 2.627 97 E HA -0.389 3.933 4.350 -0.047 0.000 0.249 97 E C 1.115 177.532 176.600 -0.304 0.000 1.012 97 E CA 3.318 59.553 56.400 -0.275 0.000 1.272 97 E CB -0.367 29.180 29.700 -0.256 0.000 1.200 97 E HN 0.477 nan 8.360 nan 0.000 0.495 98 N N -1.283 117.221 118.700 -0.327 0.000 2.217 98 N HA 0.080 4.791 4.740 -0.047 0.000 0.239 98 N C 0.170 175.418 175.510 -0.436 0.000 1.330 98 N CA 0.427 53.205 53.050 -0.452 0.000 0.838 98 N CB -0.115 38.159 38.487 -0.356 0.000 1.287 98 N HN 0.381 nan 8.380 nan 0.000 0.498 99 L N -0.353 120.719 121.223 -0.252 0.000 4.001 99 L HA -0.244 4.067 4.340 -0.047 0.000 0.413 99 L C -0.451 176.474 176.870 0.091 0.000 1.185 99 L CA 0.758 55.592 54.840 -0.011 0.000 0.963 99 L CB -1.751 40.314 42.059 0.010 0.000 1.976 99 L HN 0.229 nan 8.230 nan 0.000 0.939 100 D N 1.579 121.976 120.400 -0.005 0.000 2.472 100 D HA 0.131 4.742 4.640 -0.047 0.000 0.237 100 D C 0.913 177.243 176.300 0.051 0.000 1.141 100 D CA 0.451 54.466 54.000 0.025 0.000 0.875 100 D CB 0.423 41.193 40.800 -0.049 0.000 1.192 100 D HN 0.219 nan 8.370 nan 0.000 0.450 101 R N 1.478 121.975 120.500 -0.005 0.000 3.336 101 R HA -0.215 4.096 4.340 -0.047 0.000 0.260 101 R C -0.714 175.584 176.300 -0.003 0.000 1.032 101 R CA 0.462 56.476 56.100 -0.143 0.000 0.693 101 R CB -1.797 28.222 30.300 -0.467 0.000 1.134 101 R HN 0.417 nan 8.270 nan 0.000 0.433 102 D N 1.416 121.880 120.400 0.107 0.000 2.545 102 D HA 0.347 4.959 4.640 -0.047 0.000 0.227 102 D C -0.209 176.085 176.300 -0.009 0.000 1.150 102 D CA 0.149 54.206 54.000 0.095 0.000 1.046 102 D CB 0.104 41.066 40.800 0.269 0.000 1.098 102 D HN 0.403 nan 8.370 nan 0.000 0.502 103 I N 1.077 121.576 120.570 -0.118 0.000 2.775 103 I HA 0.654 4.795 4.170 -0.047 0.000 0.295 103 I C -1.809 174.299 176.117 -0.016 0.000 1.287 103 I CA -0.589 60.701 61.300 -0.017 0.000 1.029 103 I CB 1.748 39.775 38.000 0.045 0.000 1.282 103 I HN 0.265 nan 8.210 nan 0.000 0.426 104 A N 7.047 129.970 122.820 0.172 0.000 2.549 104 A HA 0.803 5.095 4.320 -0.047 0.000 0.297 104 A C -2.050 175.788 177.584 0.423 0.000 1.061 104 A CA -0.517 51.715 52.037 0.325 0.000 0.690 104 A CB 1.667 20.763 19.000 0.160 0.000 1.287 104 A HN 0.619 nan 8.150 nan 0.000 0.402 105 L N 1.366 122.910 121.223 0.535 0.000 2.331 105 L HA 0.691 5.003 4.340 -0.047 0.000 0.275 105 L C -0.339 176.849 176.870 0.530 0.000 1.022 105 L CA -0.312 54.811 54.840 0.472 0.000 0.812 105 L CB 1.878 44.126 42.059 0.315 0.000 1.257 105 L HN 0.739 nan 8.230 nan 0.000 0.435 106 M N 3.355 123.236 119.600 0.468 0.000 2.197 106 M HA 0.381 4.832 4.480 -0.047 0.000 0.301 106 M C -0.789 175.597 176.300 0.143 0.000 0.987 106 M CA -0.472 55.003 55.300 0.292 0.000 0.921 106 M CB 2.265 34.978 32.600 0.187 0.000 1.569 106 M HN 0.365 nan 8.290 nan 0.000 0.431 107 K N 4.304 124.643 120.400 -0.102 0.000 2.211 107 K HA 0.610 4.902 4.320 -0.047 0.000 0.275 107 K C -1.243 175.171 176.600 -0.311 0.000 1.024 107 K CA -0.450 55.463 56.287 -0.623 0.000 0.887 107 K CB 0.992 33.027 32.500 -0.775 0.000 1.084 107 K HN 0.721 nan 8.250 nan 0.000 0.463 108 L N 4.513 125.553 121.223 -0.305 0.000 2.399 108 L HA 0.213 4.524 4.340 -0.047 0.000 0.266 108 L C 1.575 178.358 176.870 -0.144 0.000 1.114 108 L CA -0.587 54.164 54.840 -0.148 0.000 0.804 108 L CB 0.929 42.939 42.059 -0.082 0.000 1.146 108 L HN 0.689 nan 8.230 nan 0.000 0.451 109 K N 1.329 121.679 120.400 -0.083 0.000 2.063 109 K HA -0.116 4.176 4.320 -0.047 0.000 0.208 109 K C 0.596 177.157 176.600 -0.064 0.000 1.048 109 K CA 1.674 57.921 56.287 -0.066 0.000 0.928 109 K CB -0.165 32.312 32.500 -0.039 0.000 0.713 109 K HN 0.633 nan 8.250 nan 0.000 0.442 110 K N 1.776 122.143 120.400 -0.054 0.000 2.422 110 K HA 0.392 4.684 4.320 -0.047 0.000 0.251 110 K C -2.934 173.638 176.600 -0.047 0.000 0.933 110 K CA -1.987 54.272 56.287 -0.047 0.000 0.798 110 K CB 0.951 33.433 32.500 -0.029 0.000 1.238 110 K HN -0.211 nan 8.250 nan 0.000 0.428 111 P HA 0.127 nan 4.420 nan 0.000 0.266 111 P C -0.358 176.921 177.300 -0.035 0.000 1.193 111 P CA -0.458 62.610 63.100 -0.053 0.000 0.770 111 P CB 0.956 32.608 31.700 -0.080 0.000 0.836 112 V N 2.188 122.101 119.914 -0.002 0.000 2.617 112 V HA 0.617 4.708 4.120 -0.047 0.000 0.298 112 V C -0.181 175.907 176.094 -0.010 0.000 1.048 112 V CA -0.827 61.500 62.300 0.045 0.000 0.964 112 V CB 1.191 33.096 31.823 0.137 0.000 1.004 112 V HN 0.696 nan 8.190 nan 0.000 0.466 113 A N 6.314 129.149 122.820 0.024 0.000 2.409 113 A HA 0.587 4.879 4.320 -0.047 0.000 0.267 113 A C -0.399 177.296 177.584 0.184 0.000 1.127 113 A CA -0.231 51.808 52.037 0.002 0.000 0.795 113 A CB -0.219 18.796 19.000 0.026 0.000 1.061 113 A HN 0.641 nan 8.150 nan 0.000 0.502 114 F N 1.670 121.647 119.950 0.046 0.000 2.406 114 F HA 0.541 5.039 4.527 -0.050 0.000 0.327 114 F C 1.260 177.102 175.800 0.070 0.000 1.153 114 F CA -0.217 57.823 58.000 0.067 0.000 1.218 114 F CB 1.053 40.095 39.000 0.069 0.000 1.215 114 F HN 0.756 nan 8.300 nan 0.000 0.570 115 S N -0.352 115.509 115.700 0.267 0.000 2.727 115 S HA 0.333 4.775 4.470 -0.047 0.000 0.278 115 S C 0.056 174.636 174.600 -0.034 0.000 1.186 115 S CA -0.766 57.505 58.200 0.117 0.000 0.836 115 S CB 1.268 64.562 63.200 0.157 0.000 1.186 115 S HN 0.350 nan 8.310 nan 0.000 0.499 116 D N -0.009 120.226 120.400 -0.274 0.000 2.265 116 D HA 0.004 4.616 4.640 -0.047 0.000 0.208 116 D C 0.640 176.568 176.300 -0.621 0.000 0.977 116 D CA 1.643 55.304 54.000 -0.565 0.000 0.871 116 D CB -0.277 39.960 40.800 -0.938 0.000 0.925 116 D HN 0.624 nan 8.370 nan 0.000 0.485 117 Y N -0.897 119.381 120.300 -0.037 0.000 2.481 117 Y HA 0.379 4.920 4.550 -0.016 0.000 0.247 117 Y C 0.569 176.439 175.900 -0.050 0.000 1.151 117 Y CA -0.260 57.799 58.100 -0.069 0.000 1.238 117 Y CB 0.849 39.279 38.460 -0.051 0.000 1.179 117 Y HN -0.200 nan 8.280 nan 0.000 0.524 118 I N 0.522 121.151 120.570 0.098 0.000 2.476 118 I HA 0.343 4.484 4.170 -0.047 0.000 0.281 118 I C -1.308 174.828 176.117 0.032 0.000 1.040 118 I CA -0.479 60.880 61.300 0.100 0.000 1.094 118 I CB 1.479 39.590 38.000 0.185 0.000 1.219 118 I HN 0.052 nan 8.210 nan 0.000 0.450 119 H N 7.020 125.967 119.070 -0.205 0.000 3.086 119 H HA 0.425 4.951 4.556 -0.049 0.000 0.353 119 H C -2.951 172.277 175.328 -0.166 0.000 1.134 119 H CA -1.047 54.769 56.048 -0.387 0.000 1.248 119 H CB 3.100 32.743 29.762 -0.199 0.000 1.878 119 H HN 0.192 nan 8.280 nan 0.000 0.527 120 P HA 0.123 nan 4.420 nan 0.000 0.277 120 P C -0.645 176.701 177.300 0.076 0.000 1.240 120 P CA -0.387 62.635 63.100 -0.131 0.000 0.798 120 P CB 1.525 33.077 31.700 -0.247 0.000 0.979 121 V N 2.467 122.350 119.914 -0.051 0.000 2.863 121 V HA 0.215 4.307 4.120 -0.047 0.000 0.307 121 V C -0.100 175.809 176.094 -0.308 0.000 1.061 121 V CA -0.421 61.580 62.300 -0.498 0.000 1.024 121 V CB 1.054 32.271 31.823 -1.009 0.000 1.049 121 V HN 0.677 nan 8.190 nan 0.000 0.471 122 C N 5.784 124.845 119.300 -0.397 0.000 2.539 122 C HA 0.462 4.893 4.460 -0.047 0.000 0.392 122 C C 0.208 175.136 174.990 -0.103 0.000 1.269 122 C CA -0.806 58.014 59.018 -0.330 0.000 2.250 122 C CB -0.282 26.980 27.740 -0.796 0.000 2.584 122 C HN 0.696 nan 8.230 nan 0.000 0.589 123 L N 4.513 125.773 121.223 0.061 0.000 2.322 123 L HA 0.438 4.750 4.340 -0.047 0.000 0.279 123 L C -1.938 175.147 176.870 0.358 0.000 1.036 123 L CA -1.489 53.469 54.840 0.196 0.000 0.807 123 L CB 1.273 43.412 42.059 0.134 0.000 1.226 123 L HN 0.445 nan 8.230 nan 0.000 0.433 124 P HA 0.103 nan 4.420 nan 0.000 0.271 124 P C -1.441 175.959 177.300 0.168 0.000 1.216 124 P CA -0.383 62.812 63.100 0.159 0.000 0.776 124 P CB 0.702 32.431 31.700 0.047 0.000 0.881 125 D N 0.616 121.002 120.400 -0.022 0.000 2.432 125 D HA 0.204 4.816 4.640 -0.047 0.000 0.258 125 D C 1.372 177.380 176.300 -0.486 0.000 1.146 125 D CA -0.837 53.136 54.000 -0.045 0.000 1.015 125 D CB 0.741 41.531 40.800 -0.017 0.000 1.107 125 D HN 0.236 nan 8.370 nan 0.000 0.529 126 R N -0.514 119.610 120.500 -0.626 0.000 2.103 126 R HA -0.211 4.100 4.340 -0.047 0.000 0.242 126 R C 1.225 177.168 176.300 -0.595 0.000 1.142 126 R CA 1.626 57.102 56.100 -1.042 0.000 0.960 126 R CB -0.042 30.046 30.300 -0.354 0.000 0.858 126 R HN 0.475 nan 8.270 nan 0.000 0.439 127 E N -0.169 119.821 120.200 -0.350 0.000 2.107 127 E HA -0.026 4.295 4.350 -0.047 0.000 0.191 127 E C 0.346 176.771 176.600 -0.292 0.000 0.982 127 E CA 0.909 57.155 56.400 -0.257 0.000 0.809 127 E CB -0.168 29.431 29.700 -0.169 0.000 0.756 127 E HN 0.127 nan 8.360 nan 0.000 0.459 128 T N 1.538 115.875 114.554 -0.363 0.000 2.784 128 T HA 0.189 4.511 4.350 -0.047 0.000 0.291 128 T C 0.896 175.364 174.700 -0.387 0.000 0.942 128 T CA 0.415 62.256 62.100 -0.432 0.000 1.161 128 T CB 0.059 68.501 68.868 -0.710 0.000 0.885 128 T HN 0.216 nan 8.240 nan 0.000 0.534 129 L N 1.818 122.941 121.223 -0.167 0.000 2.462 129 L HA -0.148 4.164 4.340 -0.047 0.000 0.463 129 L C 0.565 177.292 176.870 -0.240 0.000 0.716 129 L CA 0.467 55.258 54.840 -0.082 0.000 2.997 129 L CB -1.072 40.943 42.059 -0.073 0.000 0.811 129 L HN 0.521 nan 8.230 nan 0.000 0.710 130 L N 2.679 123.703 121.223 -0.333 0.000 2.391 130 L HA 0.212 4.523 4.340 -0.047 0.000 0.249 130 L C 0.250 176.859 176.870 -0.435 0.000 1.308 130 L CA 0.610 55.194 54.840 -0.427 0.000 1.209 130 L CB -0.002 41.790 42.059 -0.444 0.000 1.401 130 L HN 0.209 nan 8.230 nan 0.000 0.416 131 Q N 1.291 120.758 119.800 -0.555 0.000 2.372 131 Q HA 0.599 4.911 4.340 -0.047 0.000 0.273 131 Q C -0.390 175.363 176.000 -0.412 0.000 1.078 131 Q CA -0.900 54.545 55.803 -0.595 0.000 0.806 131 Q CB 2.693 30.837 28.738 -0.989 0.000 1.332 131 Q HN 0.498 nan 8.270 nan 0.000 0.435 132 A N 0.782 123.450 122.820 -0.253 0.000 2.546 132 A HA 0.415 4.707 4.320 -0.047 0.000 0.243 132 A C 1.247 178.818 177.584 -0.022 0.000 1.063 132 A CA 1.241 53.200 52.037 -0.130 0.000 0.757 132 A CB -0.702 18.235 19.000 -0.105 0.000 0.991 132 A HN 1.106 nan 8.150 nan 0.000 0.503 133 G N 0.804 109.622 108.800 0.030 0.000 2.268 133 G HA2 -0.241 3.690 3.960 -0.047 0.000 0.240 133 G HA3 -0.241 3.690 3.960 -0.047 0.000 0.240 133 G C 0.120 175.138 174.900 0.198 0.000 1.010 133 G CA 0.383 45.547 45.100 0.106 0.000 0.618 133 G HN 0.804 nan 8.290 nan 0.000 0.516 134 Y N 2.137 122.398 120.300 -0.065 0.000 2.526 134 Y HA 0.494 5.015 4.550 -0.048 0.000 0.330 134 Y C 1.228 177.106 175.900 -0.038 0.000 1.156 134 Y CA -0.370 57.694 58.100 -0.061 0.000 1.419 134 Y CB 0.565 38.973 38.460 -0.087 0.000 1.250 134 Y HN 0.137 nan 8.280 nan 0.000 0.540 135 K N 1.875 122.314 120.400 0.065 0.000 2.143 135 K HA 0.623 4.915 4.320 -0.047 0.000 0.272 135 K C 0.385 176.973 176.600 -0.019 0.000 1.001 135 K CA -0.477 55.825 56.287 0.026 0.000 0.915 135 K CB 1.285 33.779 32.500 -0.010 0.000 1.047 135 K HN 0.868 nan 8.250 nan 0.000 0.458 136 G N 1.046 109.750 108.800 -0.161 0.000 3.013 136 G HA2 0.528 4.459 3.960 -0.047 0.000 0.278 136 G HA3 0.528 4.459 3.960 -0.047 0.000 0.278 136 G C -1.350 173.170 174.900 -0.633 0.000 1.353 136 G CA -0.610 44.099 45.100 -0.653 0.000 1.043 136 G HN 0.508 nan 8.290 nan 0.000 0.523 137 R N -0.933 119.178 120.500 -0.650 0.000 2.561 137 R HA 0.588 4.899 4.340 -0.047 0.000 0.297 137 R C -1.452 174.669 176.300 -0.298 0.000 0.969 137 R CA -0.597 55.322 56.100 -0.302 0.000 0.879 137 R CB 2.062 32.328 30.300 -0.058 0.000 1.178 137 R HN 0.614 nan 8.270 nan 0.000 0.445 138 V N 2.389 122.226 119.914 -0.129 0.000 2.769 138 V HA 0.783 4.875 4.120 -0.047 0.000 0.312 138 V C -0.985 175.111 176.094 0.003 0.000 1.061 138 V CA -0.164 62.145 62.300 0.014 0.000 0.931 138 V CB 2.163 34.107 31.823 0.202 0.000 1.010 138 V HN 0.972 nan 8.190 nan 0.000 0.433 139 T N 1.862 116.414 114.554 -0.004 0.000 2.900 139 T HA 0.984 5.306 4.350 -0.047 0.000 0.295 139 T C -0.074 174.541 174.700 -0.141 0.000 1.044 139 T CA -0.237 61.797 62.100 -0.111 0.000 0.995 139 T CB 1.467 70.235 68.868 -0.167 0.000 1.072 139 T HN 1.933 nan 8.240 nan 0.000 0.473 140 G N -0.053 108.581 108.800 -0.277 0.000 2.368 140 G HA2 0.431 4.363 3.960 -0.047 0.000 0.293 140 G HA3 0.431 4.363 3.960 -0.047 0.000 0.293 140 G C -1.234 173.473 174.900 -0.322 0.000 1.467 140 G CA -0.855 44.092 45.100 -0.255 0.000 0.804 140 G HN 0.663 nan 8.290 nan 0.000 0.535 141 W N 1.200 122.525 121.300 0.043 0.000 3.067 141 W HA 0.382 5.016 4.660 -0.044 0.000 0.417 141 W C 1.017 177.560 176.519 0.041 0.000 1.029 141 W CA -0.181 57.181 57.345 0.028 0.000 1.992 141 W CB 0.825 30.302 29.460 0.028 0.000 1.122 141 W HN 0.789 nan 8.180 nan 0.000 0.681 142 G N 1.277 110.199 108.800 0.202 0.000 2.588 142 G HA2 0.036 3.968 3.960 -0.047 0.000 0.278 142 G HA3 0.036 3.968 3.960 -0.047 0.000 0.278 142 G C 0.267 175.238 174.900 0.117 0.000 1.307 142 G CA -0.533 44.661 45.100 0.156 0.000 1.016 142 G HN -0.116 nan 8.290 nan 0.000 0.503 143 N N -0.513 118.246 118.700 0.099 0.000 2.407 143 N HA -0.006 4.705 4.740 -0.047 0.000 0.250 143 N C 1.393 176.943 175.510 0.067 0.000 1.236 143 N CA -0.072 53.025 53.050 0.078 0.000 0.879 143 N CB 1.147 39.675 38.487 0.068 0.000 1.088 143 N HN 0.324 nan 8.380 nan 0.000 0.450 144 L N 0.212 121.470 121.223 0.057 0.000 2.478 144 L HA 0.040 4.352 4.340 -0.047 0.000 0.223 144 L C 1.149 178.045 176.870 0.044 0.000 1.140 144 L CA 0.691 55.559 54.840 0.047 0.000 0.842 144 L CB -0.553 41.530 42.059 0.041 0.000 0.953 144 L HN 0.624 nan 8.230 nan 0.000 0.452 145 K N 0.070 120.496 120.400 0.044 0.000 2.579 145 K HA 0.423 4.714 4.320 -0.047 0.000 0.284 145 K C -0.542 176.083 176.600 0.041 0.000 0.990 145 K CA -0.710 55.601 56.287 0.040 0.000 0.880 145 K CB 0.995 33.514 32.500 0.033 0.000 1.488 145 K HN -0.032 nan 8.250 nan 0.000 0.425 152 P HA 0.340 nan 4.420 nan 0.000 0.278 152 P C 0.715 178.065 177.300 0.084 0.000 1.238 152 P CA 0.229 63.375 63.100 0.077 0.000 0.794 152 P CB 1.979 33.731 31.700 0.086 0.000 0.955 153 S N 1.556 117.285 115.700 0.049 0.000 2.387 153 S HA 0.009 4.451 4.470 -0.047 0.000 0.226 153 S C 0.881 175.499 174.600 0.029 0.000 1.026 153 S CA 1.039 59.259 58.200 0.034 0.000 0.972 153 S CB -0.472 62.739 63.200 0.018 0.000 0.814 153 S HN 0.486 nan 8.310 nan 0.000 0.477 154 V N -1.090 118.823 119.914 -0.002 0.000 3.160 154 V HA 0.680 4.772 4.120 -0.047 0.000 0.310 154 V C -0.354 175.687 176.094 -0.088 0.000 1.181 154 V CA -1.507 60.720 62.300 -0.121 0.000 1.047 154 V CB 1.157 32.669 31.823 -0.518 0.000 1.068 154 V HN 0.250 nan 8.190 nan 0.000 0.441 155 L N 2.738 123.836 121.223 -0.207 0.000 2.615 155 L HA 0.232 4.543 4.340 -0.047 0.000 0.284 155 L C 0.194 176.859 176.870 -0.340 0.000 1.237 155 L CA 1.303 55.808 54.840 -0.559 0.000 0.905 155 L CB -0.106 41.616 42.059 -0.562 0.000 1.149 155 L HN 0.850 nan 8.230 nan 0.000 0.499 156 Q N 4.379 123.984 119.800 -0.324 0.000 2.257 156 Q HA 0.665 4.976 4.340 -0.047 0.000 0.262 156 Q C -0.922 174.986 176.000 -0.154 0.000 0.997 156 Q CA -0.651 55.052 55.803 -0.166 0.000 0.873 156 Q CB 2.240 30.925 28.738 -0.089 0.000 1.312 156 Q HN 0.603 nan 8.270 nan 0.000 0.450 157 V N -1.583 118.278 119.914 -0.088 0.000 2.656 157 V HA 0.877 4.968 4.120 -0.047 0.000 0.307 157 V C -0.773 175.308 176.094 -0.022 0.000 1.051 157 V CA -0.789 61.469 62.300 -0.069 0.000 0.893 157 V CB 1.930 33.708 31.823 -0.075 0.000 0.999 157 V HN 0.475 nan 8.190 nan 0.000 0.426 158 V N 3.686 123.598 119.914 -0.004 0.000 2.808 158 V HA 0.641 4.733 4.120 -0.047 0.000 0.308 158 V C -1.206 174.902 176.094 0.022 0.000 1.099 158 V CA -0.487 61.833 62.300 0.034 0.000 0.920 158 V CB 2.425 34.289 31.823 0.069 0.000 1.014 158 V HN 1.068 nan 8.190 nan 0.000 0.425 159 N N 6.010 124.740 118.700 0.050 0.000 2.438 159 N HA 0.695 5.407 4.740 -0.047 0.000 0.282 159 N C -1.136 174.403 175.510 0.049 0.000 1.037 159 N CA -0.140 52.923 53.050 0.022 0.000 0.942 159 N CB 1.731 40.248 38.487 0.049 0.000 1.136 159 N HN 0.583 nan 8.380 nan 0.000 0.481 160 L N 2.571 123.770 121.223 -0.039 0.000 2.422 160 L HA 0.560 4.871 4.340 -0.047 0.000 0.264 160 L C -2.407 174.403 176.870 -0.099 0.000 0.984 160 L CA -1.942 52.828 54.840 -0.117 0.000 0.819 160 L CB 3.082 45.150 42.059 0.015 0.000 1.330 160 L HN 0.266 nan 8.230 nan 0.000 0.410 161 P HA 0.251 nan 4.420 nan 0.000 0.279 161 P C -0.450 176.822 177.300 -0.046 0.000 1.239 161 P CA -0.257 62.773 63.100 -0.118 0.000 0.789 161 P CB 1.150 32.731 31.700 -0.198 0.000 0.933 162 I N 2.300 122.874 120.570 0.007 0.000 2.648 162 I HA 0.037 4.179 4.170 -0.047 0.000 0.284 162 I C 0.659 176.703 176.117 -0.123 0.000 1.153 162 I CA 0.059 61.319 61.300 -0.067 0.000 1.426 162 I CB 0.483 38.390 38.000 -0.156 0.000 1.381 162 I HN 0.066 nan 8.210 nan 0.000 0.571 163 V N 4.726 124.528 119.914 -0.187 0.000 2.547 163 V HA 0.344 4.436 4.120 -0.047 0.000 0.299 163 V C 0.620 176.586 176.094 -0.214 0.000 1.040 163 V CA -0.737 61.402 62.300 -0.268 0.000 0.913 163 V CB 1.535 33.024 31.823 -0.557 0.000 0.992 163 V HN 0.884 nan 8.190 nan 0.000 0.449 164 E N 2.636 122.732 120.200 -0.174 0.000 2.452 164 E HA 0.046 4.368 4.350 -0.047 0.000 0.261 164 E C 1.148 177.686 176.600 -0.104 0.000 0.987 164 E CA 0.387 56.717 56.400 -0.117 0.000 0.926 164 E CB 0.029 29.680 29.700 -0.082 0.000 0.934 164 E HN 0.712 nan 8.360 nan 0.000 0.452 165 R N 2.192 122.659 120.500 -0.055 0.000 2.096 165 R HA -0.127 4.185 4.340 -0.047 0.000 0.240 165 R C -0.484 175.820 176.300 0.007 0.000 1.139 165 R CA 2.267 58.363 56.100 -0.007 0.000 0.952 165 R CB -0.627 29.686 30.300 0.022 0.000 0.854 165 R HN 0.593 nan 8.270 nan 0.000 0.436 166 P HA -0.082 nan 4.420 nan 0.000 0.219 166 P C 1.250 178.563 177.300 0.021 0.000 1.150 166 P CA 1.017 64.129 63.100 0.019 0.000 0.814 166 P CB 0.023 31.731 31.700 0.013 0.000 0.787 167 V N 0.169 120.070 119.914 -0.021 0.000 2.358 167 V HA -0.234 3.858 4.120 -0.047 0.000 0.246 167 V C 2.843 178.916 176.094 -0.034 0.000 1.047 167 V CA 1.912 64.192 62.300 -0.033 0.000 1.035 167 V CB -1.633 30.123 31.823 -0.112 0.000 0.658 167 V HN 0.161 nan 8.190 nan 0.000 0.452 168 c N 0.017 118.560 118.600 -0.094 0.000 2.413 168 c HA -0.197 4.345 4.570 -0.047 0.000 0.276 168 c C 2.776 177.020 174.090 0.258 0.000 1.236 168 c CA 1.208 57.551 56.329 0.024 0.000 1.735 168 c CB -1.012 41.496 42.510 -0.003 0.000 2.031 168 c HN 0.532 nan 8.230 nan 0.000 0.474 169 K N 0.387 120.895 120.400 0.180 0.000 2.097 169 K HA -0.112 4.179 4.320 -0.047 0.000 0.205 169 K C 1.280 177.973 176.600 0.154 0.000 1.050 169 K CA 1.330 57.722 56.287 0.174 0.000 0.938 169 K CB -0.228 32.342 32.500 0.117 0.000 0.718 169 K HN 0.428 nan 8.250 nan 0.000 0.442 170 D N -0.047 120.432 120.400 0.132 0.000 2.363 170 D HA -0.058 4.554 4.640 -0.047 0.000 0.226 170 D C 1.452 177.847 176.300 0.158 0.000 1.020 170 D CA 0.674 54.746 54.000 0.121 0.000 0.892 170 D CB 0.177 41.035 40.800 0.095 0.000 0.900 170 D HN 0.159 nan 8.370 nan 0.000 0.531 171 S N -1.667 114.171 115.700 0.230 0.000 2.575 171 S HA 0.082 4.523 4.470 -0.047 0.000 0.215 171 S C 0.864 175.603 174.600 0.231 0.000 0.966 171 S CA -0.194 58.166 58.200 0.268 0.000 0.911 171 S CB 0.532 64.000 63.200 0.447 0.000 0.780 171 S HN 0.055 nan 8.310 nan 0.000 0.514 172 T N 0.187 114.864 114.554 0.205 0.000 2.868 172 T HA 0.476 4.798 4.350 -0.047 0.000 0.306 172 T C -0.132 174.626 174.700 0.097 0.000 1.224 172 T CA -0.827 61.372 62.100 0.165 0.000 1.012 172 T CB 1.547 70.547 68.868 0.220 0.000 1.221 172 T HN 0.161 nan 8.240 nan 0.000 0.499 173 R N 1.352 121.883 120.500 0.052 0.000 2.300 173 R HA 0.290 4.601 4.340 -0.047 0.000 0.199 173 R C 0.707 176.992 176.300 -0.025 0.000 0.920 173 R CA -0.090 56.018 56.100 0.013 0.000 1.046 173 R CB 0.074 30.373 30.300 -0.002 0.000 0.984 173 R HN 0.439 nan 8.270 nan 0.000 0.493 174 I N 2.142 122.683 120.570 -0.048 0.000 2.634 174 I HA -0.001 4.141 4.170 -0.047 0.000 0.284 174 I C 0.842 176.909 176.117 -0.084 0.000 1.124 174 I CA -0.135 61.079 61.300 -0.143 0.000 1.417 174 I CB 0.381 38.177 38.000 -0.340 0.000 1.396 174 I HN 0.064 nan 8.210 nan 0.000 0.571 175 R N 5.905 126.341 120.500 -0.106 0.000 2.296 175 R HA 0.241 4.552 4.340 -0.047 0.000 0.323 175 R C -0.652 175.634 176.300 -0.023 0.000 1.067 175 R CA -0.519 55.550 56.100 -0.053 0.000 0.946 175 R CB 0.309 30.568 30.300 -0.068 0.000 0.991 175 R HN 0.353 nan 8.270 nan 0.000 0.448 176 I N 4.049 124.651 120.570 0.052 0.000 2.532 176 I HA 0.175 4.317 4.170 -0.047 0.000 0.292 176 I C 1.010 177.190 176.117 0.105 0.000 1.014 176 I CA -0.161 61.216 61.300 0.127 0.000 1.340 176 I CB 1.176 39.311 38.000 0.226 0.000 1.422 176 I HN 0.731 nan 8.210 nan 0.000 0.528 177 T N -0.182 114.447 114.554 0.125 0.000 2.927 177 T HA 0.378 4.700 4.350 -0.047 0.000 0.286 177 T C 0.478 175.243 174.700 0.108 0.000 1.040 177 T CA -0.653 61.497 62.100 0.083 0.000 1.010 177 T CB 1.708 70.602 68.868 0.043 0.000 1.177 177 T HN 0.416 nan 8.240 nan 0.000 0.546 178 D N 0.405 120.843 120.400 0.064 0.000 2.350 178 D HA -0.012 4.600 4.640 -0.047 0.000 0.216 178 D C 1.089 177.417 176.300 0.047 0.000 0.968 178 D CA 0.519 54.554 54.000 0.059 0.000 0.894 178 D CB -0.145 40.657 40.800 0.003 0.000 0.909 178 D HN 0.457 nan 8.370 nan 0.000 0.520 179 N N -0.047 118.686 118.700 0.054 0.000 2.383 179 N HA 0.060 4.771 4.740 -0.047 0.000 0.192 179 N C 0.229 175.865 175.510 0.210 0.000 1.141 179 N CA 0.272 53.364 53.050 0.071 0.000 0.851 179 N CB 0.468 38.958 38.487 0.005 0.000 0.976 179 N HN 0.293 nan 8.380 nan 0.000 0.465 180 M N 0.107 119.864 119.600 0.260 0.000 2.591 180 M HA 0.466 4.918 4.480 -0.047 0.000 0.306 180 M C -1.053 175.433 176.300 0.310 0.000 1.190 180 M CA -1.080 54.375 55.300 0.259 0.000 0.889 180 M CB 2.462 35.257 32.600 0.325 0.000 1.728 180 M HN -0.073 nan 8.290 nan 0.000 0.458 181 F N 0.084 120.100 119.950 0.109 0.000 2.629 181 F HA 0.906 5.404 4.527 -0.048 0.000 0.316 181 F C -0.953 174.720 175.800 -0.211 0.000 1.081 181 F CA -1.494 56.471 58.000 -0.058 0.000 0.954 181 F CB 0.888 39.775 39.000 -0.189 0.000 1.337 181 F HN 0.831 nan 8.300 nan 0.000 0.474 182 c N 1.872 120.344 118.600 -0.214 0.000 2.667 182 c HA 1.022 5.564 4.570 -0.047 0.000 0.323 182 c C -0.552 173.402 174.090 -0.226 0.000 1.214 182 c CA -0.041 55.950 56.329 -0.562 0.000 1.721 182 c CB 0.682 42.431 42.510 -1.269 0.000 2.275 182 c HN 1.531 nan 8.230 nan 0.000 0.491 183 A N 1.764 124.506 122.820 -0.129 0.000 2.486 183 A HA 0.738 5.030 4.320 -0.047 0.000 0.300 183 A C -1.504 176.159 177.584 0.131 0.000 1.048 183 A CA -0.458 51.578 52.037 -0.001 0.000 0.696 183 A CB 0.656 19.691 19.000 0.058 0.000 1.278 183 A HN 0.902 nan 8.150 nan 0.000 0.405 184 Y N 1.141 121.564 120.300 0.206 0.000 2.326 184 Y HA 0.258 4.779 4.550 -0.048 0.000 0.333 184 Y C 1.507 177.527 175.900 0.200 0.000 1.240 184 Y CA 0.224 58.430 58.100 0.176 0.000 1.365 184 Y CB 1.095 39.612 38.460 0.095 0.000 1.289 184 Y HN 0.741 nan 8.280 nan 0.000 0.548 185 K N 1.122 121.745 120.400 0.372 0.000 2.418 185 K HA -0.019 4.272 4.320 -0.047 0.000 0.195 185 K C 0.030 176.722 176.600 0.152 0.000 1.035 185 K CA 0.152 56.599 56.287 0.267 0.000 1.003 185 K CB -0.161 32.491 32.500 0.253 0.000 0.793 185 K HN 0.620 nan 8.250 nan 0.000 0.494 186 K N 1.419 121.617 120.400 -0.336 0.000 2.315 186 K HA -0.313 3.979 4.320 -0.047 0.000 0.278 186 K C -0.192 176.198 176.600 -0.351 0.000 1.367 186 K CA 1.196 57.181 56.287 -0.503 0.000 1.203 186 K CB -0.354 31.543 32.500 -1.005 0.000 0.726 186 K HN 0.352 nan 8.250 nan 0.000 0.477 187 R N -0.309 120.111 120.500 -0.133 0.000 2.962 187 R HA 0.848 5.159 4.340 -0.047 0.000 0.256 187 R C -0.366 176.059 176.300 0.209 0.000 1.199 187 R CA -1.102 55.066 56.100 0.113 0.000 1.012 187 R CB 1.426 31.757 30.300 0.052 0.000 1.289 187 R HN 1.408 nan 8.270 nan 0.000 0.462 188 G N -0.033 108.878 108.800 0.185 0.000 2.335 188 G HA2 0.317 4.248 3.960 -0.047 0.000 0.592 188 G HA3 0.317 4.248 3.960 -0.047 0.000 0.592 188 G C -2.070 172.921 174.900 0.153 0.000 1.442 188 G CA -0.164 45.032 45.100 0.161 0.000 0.976 188 G HN 0.755 nan 8.290 nan 0.000 0.652 189 D N -1.087 119.390 120.400 0.128 0.000 2.742 189 D HA 0.698 5.309 4.640 -0.047 0.000 0.262 189 D C 0.323 176.698 176.300 0.124 0.000 1.240 189 D CA 0.656 54.734 54.000 0.130 0.000 0.752 189 D CB 1.425 42.278 40.800 0.088 0.000 1.290 189 D HN 1.301 nan 8.370 nan 0.000 0.420 190 A N 0.172 123.075 122.820 0.138 0.000 2.346 190 A HA 0.633 4.924 4.320 -0.047 0.000 0.252 190 A C 0.237 177.869 177.584 0.081 0.000 1.089 190 A CA -0.055 52.050 52.037 0.114 0.000 0.797 190 A CB 0.501 19.573 19.000 0.119 0.000 1.047 190 A HN 0.651 nan 8.150 nan 0.000 0.494 191 c N -0.838 117.813 118.600 0.085 0.000 3.311 191 c HA 0.533 5.074 4.570 -0.047 0.000 0.366 191 c C -0.901 173.247 174.090 0.097 0.000 1.694 191 c CA -0.672 55.705 56.329 0.081 0.000 1.244 191 c CB 0.956 43.510 42.510 0.073 0.000 2.038 191 c HN 0.905 nan 8.230 nan 0.000 0.436 192 E N 0.840 121.095 120.200 0.093 0.000 2.480 192 E HA 0.346 4.667 4.350 -0.047 0.000 0.258 192 E C 0.933 177.604 176.600 0.118 0.000 0.984 192 E CA 1.244 57.707 56.400 0.104 0.000 0.930 192 E CB -0.130 29.621 29.700 0.085 0.000 0.936 192 E HN 1.362 nan 8.360 nan 0.000 0.466 193 G N 3.901 112.784 108.800 0.139 0.000 2.234 193 G HA2 -0.247 3.685 3.960 -0.047 0.000 0.235 193 G HA3 -0.247 3.685 3.960 -0.047 0.000 0.235 193 G C 0.560 175.564 174.900 0.174 0.000 0.997 193 G CA 0.161 45.352 45.100 0.151 0.000 0.623 193 G HN 0.512 nan 8.290 nan 0.000 0.514 194 D N 1.049 121.544 120.400 0.158 0.000 2.348 194 D HA 0.186 4.797 4.640 -0.047 0.000 0.211 194 D C 1.365 177.761 176.300 0.161 0.000 0.998 194 D CA 0.710 54.800 54.000 0.152 0.000 0.873 194 D CB 0.065 40.941 40.800 0.126 0.000 0.925 194 D HN 0.355 nan 8.370 nan 0.000 0.524 195 S N -0.265 115.542 115.700 0.178 0.000 2.643 195 S HA 0.197 4.639 4.470 -0.047 0.000 0.310 195 S C 1.593 176.251 174.600 0.096 0.000 1.253 195 S CA 0.979 59.289 58.200 0.184 0.000 1.047 195 S CB 0.581 63.944 63.200 0.273 0.000 0.767 195 S HN 0.510 nan 8.310 nan 0.000 0.498 196 G N 2.271 111.117 108.800 0.078 0.000 2.225 196 G HA2 -0.203 3.729 3.960 -0.047 0.000 0.254 196 G HA3 -0.203 3.729 3.960 -0.047 0.000 0.254 196 G C 0.436 175.425 174.900 0.148 0.000 0.988 196 G CA 0.069 45.214 45.100 0.075 0.000 0.625 196 G HN 1.151 nan 8.290 nan 0.000 0.527 197 G N 0.587 109.489 108.800 0.171 0.000 2.616 197 G HA2 0.614 4.546 3.960 -0.047 0.000 0.268 197 G HA3 0.614 4.546 3.960 -0.047 0.000 0.268 197 G C -2.168 172.868 174.900 0.227 0.000 1.213 197 G CA -0.305 44.908 45.100 0.187 0.000 0.926 197 G HN 0.349 nan 8.290 nan 0.000 0.523 198 P HA 0.329 nan 4.420 nan 0.000 0.290 198 P C -1.404 176.062 177.300 0.277 0.000 1.275 198 P CA -0.685 62.564 63.100 0.249 0.000 0.841 198 P CB 1.546 33.373 31.700 0.212 0.000 1.042 199 F N 4.417 124.456 119.950 0.147 0.000 2.361 199 F HA 0.423 4.921 4.527 -0.047 0.000 0.364 199 F C -0.537 175.328 175.800 0.108 0.000 1.117 199 F CA -0.639 57.404 58.000 0.073 0.000 1.071 199 F CB 0.660 39.606 39.000 -0.090 0.000 1.188 199 F HN 0.166 nan 8.300 nan 0.000 0.464 200 V N 4.570 124.458 119.914 -0.043 0.000 2.919 200 V HA 0.730 4.821 4.120 -0.047 0.000 0.316 200 V C -0.714 175.443 176.094 0.104 0.000 1.077 200 V CA -0.961 61.412 62.300 0.122 0.000 0.977 200 V CB 2.055 33.998 31.823 0.200 0.000 1.039 200 V HN 0.827 nan 8.190 nan 0.000 0.441 201 M N 2.538 122.261 119.600 0.204 0.000 2.518 201 M HA 0.543 4.995 4.480 -0.047 0.000 0.300 201 M C -0.843 175.398 176.300 -0.099 0.000 1.175 201 M CA -0.572 54.768 55.300 0.067 0.000 0.890 201 M CB 2.773 35.394 32.600 0.035 0.000 1.710 201 M HN 0.760 nan 8.290 nan 0.000 0.453 202 K N 1.238 121.319 120.400 -0.533 0.000 2.253 202 K HA 0.360 4.651 4.320 -0.047 0.000 0.277 202 K C 0.224 176.586 176.600 -0.397 0.000 1.053 202 K CA -0.134 55.620 56.287 -0.888 0.000 0.892 202 K CB 1.484 33.042 32.500 -1.570 0.000 1.102 202 K HN 0.768 nan 8.250 nan 0.000 0.469 203 S N 3.793 119.381 115.700 -0.186 0.000 2.118 203 S HA -0.181 4.260 4.470 -0.047 0.000 0.160 203 S C 0.922 175.438 174.600 -0.140 0.000 1.407 203 S CA 1.393 59.534 58.200 -0.098 0.000 2.425 203 S CB -0.383 62.841 63.200 0.041 0.000 0.270 203 S HN 1.033 nan 8.310 nan 0.000 0.349 204 N N 0.465 119.158 118.700 -0.010 0.000 2.178 204 N HA -0.404 4.307 4.740 -0.047 0.000 0.229 204 N C -0.088 175.416 175.510 -0.010 0.000 1.390 204 N CA 1.414 54.469 53.050 0.008 0.000 0.820 204 N CB -1.852 36.664 38.487 0.048 0.000 1.303 204 N HN 0.754 nan 8.380 nan 0.000 0.628 205 N N -1.739 116.931 118.700 -0.050 0.000 2.741 205 N HA -0.191 4.521 4.740 -0.047 0.000 0.251 205 N C -0.930 174.509 175.510 -0.117 0.000 1.112 205 N CA 1.185 54.175 53.050 -0.101 0.000 0.750 205 N CB -0.699 37.754 38.487 -0.057 0.000 1.119 205 N HN 0.550 nan 8.380 nan 0.000 0.561 206 R N -0.439 120.003 120.500 -0.097 0.000 2.540 206 R HA 0.389 4.700 4.340 -0.047 0.000 0.287 206 R C -0.604 175.551 176.300 -0.241 0.000 0.980 206 R CA -0.585 55.439 56.100 -0.127 0.000 0.966 206 R CB 0.793 30.983 30.300 -0.183 0.000 1.106 206 R HN 0.097 nan 8.270 nan 0.000 0.480 207 W N 1.759 122.940 121.300 -0.198 0.000 2.316 207 W HA 0.249 4.884 4.660 -0.041 0.000 0.311 207 W C -0.397 175.812 176.519 -0.516 0.000 1.217 207 W CA 0.092 57.290 57.345 -0.246 0.000 1.199 207 W CB 0.443 29.727 29.460 -0.293 0.000 1.202 207 W HN 0.408 nan 8.180 nan 0.000 0.528 208 Y N 1.312 121.600 120.300 -0.019 0.000 2.393 208 Y HA 0.209 4.731 4.550 -0.046 0.000 0.341 208 Y C 0.198 176.079 175.900 -0.032 0.000 0.988 208 Y CA -1.311 56.753 58.100 -0.060 0.000 1.078 208 Y CB 1.764 40.201 38.460 -0.039 0.000 1.203 208 Y HN 0.306 nan 8.280 nan 0.000 0.453 209 Q N 3.624 123.474 119.800 0.085 0.000 2.361 209 Q HA 0.185 4.497 4.340 -0.047 0.000 0.250 209 Q C 0.063 176.198 176.000 0.224 0.000 1.023 209 Q CA -0.372 55.501 55.803 0.117 0.000 0.915 209 Q CB 0.585 29.354 28.738 0.051 0.000 1.238 209 Q HN 0.765 nan 8.270 nan 0.000 0.451 210 M N 1.899 121.670 119.600 0.285 0.000 2.435 210 M HA 0.259 4.711 4.480 -0.047 0.000 0.265 210 M C 0.763 177.288 176.300 0.375 0.000 1.104 210 M CA 0.525 55.976 55.300 0.252 0.000 1.140 210 M CB -0.029 32.649 32.600 0.130 0.000 1.372 210 M HN 0.546 nan 8.290 nan 0.000 0.456 211 G N 0.422 109.497 108.800 0.458 0.000 2.642 211 G HA2 0.732 4.663 3.960 -0.047 0.000 0.293 211 G HA3 0.732 4.663 3.960 -0.047 0.000 0.293 211 G C -1.389 173.715 174.900 0.340 0.000 1.341 211 G CA -0.599 44.734 45.100 0.389 0.000 0.916 211 G HN 0.135 nan 8.290 nan 0.000 0.474 212 I N 0.689 121.426 120.570 0.278 0.000 2.465 212 I HA 0.250 4.392 4.170 -0.047 0.000 0.291 212 I C 0.104 176.386 176.117 0.275 0.000 1.014 212 I CA -1.109 60.355 61.300 0.273 0.000 1.093 212 I CB 2.322 40.442 38.000 0.200 0.000 1.267 212 I HN 0.119 nan 8.210 nan 0.000 0.431 213 V N 5.075 125.164 119.914 0.292 0.000 2.506 213 V HA -0.076 4.016 4.120 -0.047 0.000 0.296 213 V C 0.885 177.034 176.094 0.092 0.000 1.004 213 V CA 0.892 63.262 62.300 0.118 0.000 1.150 213 V CB 0.478 32.407 31.823 0.176 0.000 0.911 213 V HN 0.996 nan 8.190 nan 0.000 0.476 214 S N 5.258 120.926 115.700 -0.054 0.000 3.334 214 S HA 0.338 4.779 4.470 -0.047 0.000 0.224 214 S C -0.124 174.620 174.600 0.240 0.000 0.959 214 S CA -0.077 58.254 58.200 0.218 0.000 0.815 214 S CB 0.623 63.959 63.200 0.228 0.000 0.861 214 S HN 0.869 nan 8.310 nan 0.000 0.596 215 W N 0.360 121.612 121.300 -0.080 0.000 3.137 215 W HA 0.682 5.313 4.660 -0.048 0.000 0.324 215 W C -0.818 175.706 176.519 0.009 0.000 1.253 215 W CA -0.845 56.456 57.345 -0.074 0.000 1.183 215 W CB 0.529 29.918 29.460 -0.118 0.000 1.424 215 W HN 0.508 nan 8.180 nan 0.000 0.566 216 G N 1.000 109.945 108.800 0.242 0.000 2.759 216 G HA2 0.433 4.365 3.960 -0.047 0.000 0.297 216 G HA3 0.433 4.365 3.960 -0.047 0.000 0.297 216 G C -1.442 173.604 174.900 0.243 0.000 1.434 216 G CA -0.805 44.396 45.100 0.168 0.000 0.980 216 G HN 0.494 nan 8.290 nan 0.000 0.531 220 c N 0.589 119.216 118.600 0.045 0.000 3.074 220 c HA 0.801 5.342 4.570 -0.047 0.000 0.224 220 c C 0.245 174.355 174.090 0.034 0.000 1.988 220 c CA -0.547 55.809 56.329 0.044 0.000 1.470 220 c CB -1.477 41.063 42.510 0.051 0.000 2.762 220 c HN 0.584 nan 8.230 nan 0.000 0.502 221 R N 0.395 120.887 120.500 -0.014 0.000 3.329 221 R HA 0.146 4.457 4.340 -0.047 0.000 0.251 221 R C -2.061 174.199 176.300 -0.066 0.000 1.023 221 R CA -0.644 55.442 56.100 -0.024 0.000 1.009 221 R CB 0.807 31.101 30.300 -0.010 0.000 1.250 221 R HN 0.208 nan 8.270 nan 0.000 0.518 222 D N 0.733 121.104 120.400 -0.048 0.000 2.455 222 D HA 0.179 4.791 4.640 -0.047 0.000 0.241 222 D C 1.407 177.651 176.300 -0.092 0.000 1.138 222 D CA 2.088 56.049 54.000 -0.065 0.000 0.877 222 D CB 1.004 41.789 40.800 -0.026 0.000 1.187 222 D HN 0.781 nan 8.370 nan 0.000 0.451 223 G N 1.727 110.432 108.800 -0.159 0.000 2.184 223 G HA2 -0.264 3.668 3.960 -0.047 0.000 0.264 223 G HA3 -0.264 3.668 3.960 -0.047 0.000 0.264 223 G C 0.477 175.221 174.900 -0.260 0.000 0.975 223 G CA 0.334 45.342 45.100 -0.155 0.000 0.642 223 G HN 0.439 nan 8.290 nan 0.000 0.536 224 K N -0.736 119.459 120.400 -0.343 0.000 2.211 224 K HA 0.768 5.060 4.320 -0.047 0.000 0.237 224 K C -0.697 175.544 176.600 -0.599 0.000 1.002 224 K CA -0.588 55.549 56.287 -0.249 0.000 0.885 224 K CB 1.435 33.910 32.500 -0.041 0.000 1.136 224 K HN 0.212 nan 8.250 nan 0.000 0.448 225 Y N -1.610 118.706 120.300 0.026 0.000 2.609 225 Y HA 0.386 4.908 4.550 -0.048 0.000 0.342 225 Y C 0.659 176.430 175.900 -0.215 0.000 1.058 225 Y CA -1.138 56.886 58.100 -0.127 0.000 1.055 225 Y CB 1.982 40.265 38.460 -0.294 0.000 1.292 225 Y HN 0.693 nan 8.280 nan 0.000 0.476 226 G N 0.945 109.696 108.800 -0.080 0.000 2.390 226 G HA2 0.468 4.400 3.960 -0.047 0.000 0.270 226 G HA3 0.468 4.400 3.960 -0.047 0.000 0.270 226 G C -1.533 172.951 174.900 -0.692 0.000 1.211 226 G CA -0.118 44.813 45.100 -0.281 0.000 0.842 226 G HN 0.311 nan 8.290 nan 0.000 0.519 227 F N 0.845 120.225 119.950 -0.951 0.000 2.458 227 F HA 0.513 5.012 4.527 -0.048 0.000 0.336 227 F C -0.471 174.663 175.800 -1.111 0.000 1.114 227 F CA -0.490 56.884 58.000 -1.043 0.000 0.987 227 F CB 2.030 39.994 39.000 -1.727 0.000 1.130 227 F HN 0.346 nan 8.300 nan 0.000 0.458 228 Y N 0.285 120.230 120.300 -0.591 0.000 2.425 228 Y HA 0.395 4.916 4.550 -0.049 0.000 0.344 228 Y C 0.225 175.863 175.900 -0.437 0.000 0.969 228 Y CA -1.363 56.367 58.100 -0.618 0.000 1.052 228 Y CB 1.755 39.469 38.460 -1.245 0.000 1.215 228 Y HN 0.427 nan 8.280 nan 0.000 0.451 229 T N 2.856 117.409 114.554 -0.002 0.000 2.853 229 T HA -0.062 4.260 4.350 -0.047 0.000 0.298 229 T C -0.188 174.632 174.700 0.200 0.000 0.978 229 T CA -0.001 62.168 62.100 0.116 0.000 1.152 229 T CB -0.209 68.748 68.868 0.148 0.000 0.914 229 T HN 0.455 nan 8.240 nan 0.000 0.539 230 H N 4.320 123.493 119.070 0.171 0.000 3.089 230 H HA 0.180 4.707 4.556 -0.047 0.000 0.262 230 H C 0.917 176.381 175.328 0.226 0.000 1.160 230 H CA -0.731 55.498 56.048 0.302 0.000 1.482 230 H CB -0.060 29.874 29.762 0.287 0.000 1.511 230 H HN 0.388 nan 8.280 nan 0.000 0.483 231 V N 6.015 126.200 119.914 0.451 0.000 2.343 231 V HA -0.265 3.827 4.120 -0.047 0.000 0.247 231 V C 2.185 178.481 176.094 0.337 0.000 1.051 231 V CA 1.818 64.321 62.300 0.337 0.000 1.036 231 V CB -0.887 31.111 31.823 0.292 0.000 0.654 231 V HN 0.632 nan 8.190 nan 0.000 0.451 232 F N 2.102 122.261 119.950 0.349 0.000 2.234 232 F HA -0.136 4.362 4.527 -0.048 0.000 0.299 232 F C 2.478 178.361 175.800 0.137 0.000 1.087 232 F CA 1.864 59.997 58.000 0.222 0.000 1.340 232 F CB -0.545 38.582 39.000 0.212 0.000 1.031 232 F HN 0.085 nan 8.300 nan 0.000 0.500 233 R N 0.932 121.346 120.500 -0.144 0.000 2.193 233 R HA 0.061 4.373 4.340 -0.047 0.000 0.229 233 R C 1.732 177.894 176.300 -0.230 0.000 1.110 233 R CA 1.869 57.750 56.100 -0.364 0.000 0.988 233 R CB -1.749 28.280 30.300 -0.451 0.000 0.871 233 R HN 0.563 nan 8.270 nan 0.000 0.458 234 L N -0.325 120.851 121.223 -0.077 0.000 2.857 234 L HA 0.214 4.526 4.340 -0.047 0.000 0.249 234 L C 2.719 179.659 176.870 0.118 0.000 1.172 234 L CA 0.441 55.317 54.840 0.059 0.000 0.980 234 L CB 0.569 42.700 42.059 0.120 0.000 1.299 234 L HN 0.444 nan 8.230 nan 0.000 0.535 235 K N 1.031 121.388 120.400 -0.071 0.000 2.097 235 K HA -0.156 4.136 4.320 -0.047 0.000 0.206 235 K C 2.423 179.006 176.600 -0.028 0.000 1.049 235 K CA 1.824 58.084 56.287 -0.045 0.000 0.933 235 K CB -0.900 31.521 32.500 -0.132 0.000 0.717 235 K HN 0.374 nan 8.250 nan 0.000 0.442 236 K N 0.002 120.375 120.400 -0.045 0.000 2.044 236 K HA -0.179 4.113 4.320 -0.047 0.000 0.210 236 K C 2.008 178.632 176.600 0.040 0.000 1.049 236 K CA 1.892 58.174 56.287 -0.008 0.000 0.927 236 K CB -1.368 31.132 32.500 -0.000 0.000 0.713 236 K HN 0.808 nan 8.250 nan 0.000 0.443 237 W N 0.732 122.009 121.300 -0.038 0.000 2.358 237 W HA -0.086 4.544 4.660 -0.049 0.000 0.303 237 W C 1.790 178.253 176.519 -0.092 0.000 1.208 237 W CA 1.784 59.101 57.345 -0.047 0.000 1.274 237 W CB -0.129 29.357 29.460 0.043 0.000 1.138 237 W HN 0.265 nan 8.180 nan 0.000 0.515 238 I N 0.421 120.908 120.570 -0.139 0.000 2.163 238 I HA -0.356 3.786 4.170 -0.047 0.000 0.243 238 I C 2.506 178.305 176.117 -0.531 0.000 1.085 238 I CA 1.891 62.924 61.300 -0.444 0.000 1.347 238 I CB -0.716 37.210 38.000 -0.123 0.000 1.044 238 I HN 0.069 nan 8.210 nan 0.000 0.408 239 Q N 1.351 120.959 119.800 -0.320 0.000 2.123 239 Q HA -0.157 4.155 4.340 -0.047 0.000 0.199 239 Q C 2.332 178.134 176.000 -0.331 0.000 0.966 239 Q CA 2.498 58.129 55.803 -0.287 0.000 0.845 239 Q CB -0.324 28.321 28.738 -0.155 0.000 0.907 239 Q HN 0.419 nan 8.270 nan 0.000 0.439 240 K N -0.399 119.808 120.400 -0.322 0.000 2.057 240 K HA -0.042 4.250 4.320 -0.047 0.000 0.207 240 K C 2.153 178.512 176.600 -0.402 0.000 1.049 240 K CA 1.524 57.641 56.287 -0.284 0.000 0.931 240 K CB -1.249 31.130 32.500 -0.201 0.000 0.714 240 K HN 0.166 nan 8.250 nan 0.000 0.440 241 V N 0.899 120.412 119.914 -0.669 0.000 2.295 241 V HA -0.209 3.882 4.120 -0.047 0.000 0.246 241 V C 2.489 178.143 176.094 -0.734 0.000 1.049 241 V CA 1.963 63.778 62.300 -0.808 0.000 1.024 241 V CB -0.344 30.729 31.823 -1.250 0.000 0.648 241 V HN 0.542 nan 8.190 nan 0.000 0.447 242 I N -0.599 119.472 120.570 -0.831 0.000 2.315 242 I HA -0.123 4.019 4.170 -0.047 0.000 0.248 242 I C 1.137 177.057 176.117 -0.328 0.000 1.117 242 I CA 0.850 61.668 61.300 -0.802 0.000 1.404 242 I CB -0.246 37.204 38.000 -0.916 0.000 1.071 242 I HN 0.339 nan 8.210 nan 0.000 0.419 243 D N 0.000 120.232 120.400 -0.280 0.000 6.856 243 D HA 0.000 4.612 4.640 -0.047 0.000 0.175 243 D CA 0.000 53.911 54.000 -0.148 0.000 0.868 243 D CB 0.000 40.721 40.800 -0.131 0.000 0.688 243 D HN 0.000 nan 8.370 nan 0.000 0.683