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 3ee0_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK XXXKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSA DATA SEQUENCE GAXGcXXXKY GFYTHVFRLK KWIQKVIDQF 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 0.000 176.152 176.117 0.058 0.000 1.063 16 I CA 0.000 61.334 61.300 0.057 0.000 1.566 16 I CB 0.000 38.021 38.000 0.035 0.000 1.214 17 V N 4.915 124.871 119.914 0.071 0.000 2.435 17 V HA 0.482 4.602 4.120 -0.000 0.000 0.290 17 V C 0.546 176.687 176.094 0.077 0.000 1.030 17 V CA -0.450 61.890 62.300 0.066 0.000 0.881 17 V CB 1.424 33.285 31.823 0.063 0.000 0.983 17 V HN 0.874 nan 8.190 nan 0.000 0.445 18 E N 1.507 121.744 120.200 0.061 0.000 2.513 18 E HA -0.186 4.164 4.350 -0.000 0.000 0.257 18 E C 0.582 177.224 176.600 0.069 0.000 1.098 18 E CA 0.939 57.375 56.400 0.061 0.000 0.752 18 E CB -1.333 28.409 29.700 0.070 0.000 1.324 18 E HN 1.014 nan 8.360 nan 0.000 0.403 19 G N 0.005 108.840 108.800 0.058 0.000 3.019 19 G HA2 0.744 4.704 3.960 -0.000 0.000 0.152 19 G HA3 0.744 4.704 3.960 -0.000 0.000 0.152 19 G C -0.121 174.800 174.900 0.035 0.000 1.320 19 G CA 0.428 45.559 45.100 0.053 0.000 1.013 19 G HN 0.498 nan 8.290 nan 0.000 0.593 20 S N -1.284 114.428 115.700 0.020 0.000 2.587 20 S HA 0.399 4.869 4.470 -0.000 0.000 0.269 20 S C -2.096 172.506 174.600 0.003 0.000 1.154 20 S CA -0.884 57.326 58.200 0.016 0.000 0.824 20 S CB 1.602 64.816 63.200 0.023 0.000 1.118 20 S HN 0.349 nan 8.310 nan 0.000 0.462 21 D N 1.685 122.092 120.400 0.011 0.000 2.450 21 D HA 0.508 5.148 4.640 -0.000 0.000 0.247 21 D C 0.629 176.943 176.300 0.023 0.000 1.162 21 D CA 0.548 54.555 54.000 0.011 0.000 0.879 21 D CB 0.789 41.611 40.800 0.037 0.000 1.163 21 D HN 0.867 nan 8.370 nan 0.000 0.472 22 A N 3.141 125.967 122.820 0.011 0.000 2.313 22 A HA 0.223 4.543 4.320 -0.000 0.000 0.261 22 A C 0.415 178.072 177.584 0.122 0.000 1.090 22 A CA -0.464 51.586 52.037 0.022 0.000 0.807 22 A CB 0.376 19.346 19.000 -0.051 0.000 1.055 22 A HN 0.539 nan 8.150 nan 0.000 0.492 23 E N 0.789 121.010 120.200 0.035 0.000 2.301 23 E HA 0.231 4.581 4.350 -0.000 0.000 0.275 23 E C -0.288 176.274 176.600 -0.064 0.000 1.030 23 E CA -0.589 55.809 56.400 -0.003 0.000 0.852 23 E CB 0.971 30.649 29.700 -0.036 0.000 1.060 23 E HN 0.473 nan 8.360 nan 0.000 0.401 24 I N 2.326 122.769 120.570 -0.211 0.000 2.906 24 I HA -0.168 4.002 4.170 -0.000 0.000 0.302 24 I C 1.447 177.502 176.117 -0.103 0.000 1.220 24 I CA 1.524 62.639 61.300 -0.309 0.000 1.441 24 I CB -0.174 37.638 38.000 -0.313 0.000 1.336 24 I HN 0.996 nan 8.210 nan 0.000 0.565 25 G N 5.985 114.763 108.800 -0.035 0.000 2.168 25 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.257 25 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.257 25 G C 0.993 175.728 174.900 -0.275 0.000 0.997 25 G CA 0.618 45.640 45.100 -0.131 0.000 0.708 25 G HN 0.671 nan 8.290 nan 0.000 0.520 26 M N 0.012 119.459 119.600 -0.256 0.000 2.619 26 M HA 0.290 4.770 4.480 -0.000 0.000 0.251 26 M C 1.123 177.080 176.300 -0.572 0.000 1.106 26 M CA 1.575 56.680 55.300 -0.325 0.000 1.086 26 M CB 0.249 32.722 32.600 -0.212 0.000 1.465 26 M HN 0.332 nan 8.290 nan 0.000 0.506 27 S N 0.432 115.715 115.700 -0.694 0.000 2.680 27 S HA 0.276 4.746 4.470 -0.000 0.000 0.153 27 S C -2.055 171.840 174.600 -1.175 0.000 1.224 27 S CA -0.881 56.617 58.200 -1.171 0.000 1.197 27 S CB 0.504 63.298 63.200 -0.678 0.000 1.634 27 S HN 0.197 nan 8.310 nan 0.000 0.422 28 P HA -0.051 nan 4.420 nan 0.000 0.227 28 P C 0.710 177.825 177.300 -0.308 0.000 1.145 28 P CA 0.798 63.582 63.100 -0.526 0.000 0.769 28 P CB -0.405 31.097 31.700 -0.330 0.000 0.769 29 W N -1.064 120.222 121.300 -0.023 0.000 3.278 29 W HA 0.428 5.088 4.660 -0.000 0.000 0.308 29 W C 0.607 177.144 176.519 0.030 0.000 1.253 29 W CA -0.708 56.634 57.345 -0.005 0.000 1.759 29 W CB -1.369 28.071 29.460 -0.034 0.000 1.093 29 W HN -0.168 nan 8.180 nan 0.000 0.648 30 Q N 2.338 122.137 119.800 -0.000 0.000 2.311 30 Q HA 0.321 4.660 4.340 -0.000 0.000 0.272 30 Q C -0.727 175.392 176.000 0.197 0.000 1.012 30 Q CA 0.253 56.105 55.803 0.082 0.000 0.891 30 Q CB 0.974 29.646 28.738 -0.109 0.000 1.201 30 Q HN 0.126 nan 8.270 nan 0.000 0.391 31 V N 5.380 125.446 119.914 0.254 0.000 2.735 31 V HA 0.481 4.600 4.120 -0.000 0.000 0.310 31 V C -0.439 175.865 176.094 0.350 0.000 1.061 31 V CA -0.886 61.576 62.300 0.270 0.000 0.913 31 V CB 1.912 33.864 31.823 0.215 0.000 1.005 31 V HN 0.945 nan 8.190 nan 0.000 0.428 32 M N 4.135 123.916 119.600 0.302 0.000 2.294 32 M HA 0.586 5.066 4.480 -0.000 0.000 0.335 32 M C -1.835 174.574 176.300 0.181 0.000 1.079 32 M CA -0.846 54.613 55.300 0.265 0.000 0.982 32 M CB 1.419 34.015 32.600 -0.007 0.000 1.651 32 M HN 0.523 nan 8.290 nan 0.000 0.437 33 L N 6.247 127.580 121.223 0.183 0.000 2.288 33 L HA 0.358 4.698 4.340 -0.000 0.000 0.283 33 L C -1.092 175.870 176.870 0.152 0.000 1.072 33 L CA 0.368 55.295 54.840 0.145 0.000 0.862 33 L CB 0.062 42.183 42.059 0.102 0.000 1.245 33 L HN 0.536 nan 8.230 nan 0.000 0.432 34 F N 3.755 123.704 119.950 -0.001 0.000 2.411 34 F HA 0.441 4.968 4.527 -0.000 0.000 0.350 34 F C 1.045 176.839 175.800 -0.010 0.000 1.114 34 F CA -0.298 57.689 58.000 -0.022 0.000 1.135 34 F CB 0.586 39.561 39.000 -0.042 0.000 1.120 34 F HN 0.483 nan 8.300 nan 0.000 0.495 35 R N 2.360 122.519 120.500 -0.569 0.000 2.716 35 R HA 0.245 4.585 4.340 -0.000 0.000 0.202 35 R C -0.248 175.771 176.300 -0.467 0.000 1.114 35 R CA -0.436 55.430 56.100 -0.390 0.000 1.084 35 R CB 0.369 30.480 30.300 -0.315 0.000 1.282 35 R HN 0.587 nan 8.270 nan 0.000 0.506 36 S N 1.236 116.866 115.700 -0.118 0.000 2.430 36 S HA 0.223 4.693 4.470 -0.000 0.000 0.282 36 S C -2.201 172.347 174.600 -0.086 0.000 1.186 36 S CA -1.413 56.735 58.200 -0.086 0.000 1.060 36 S CB 0.398 63.570 63.200 -0.047 0.000 0.966 36 S HN 0.269 nan 8.310 nan 0.000 0.501 37 P HA 0.091 nan 4.420 nan 0.000 0.268 37 P C -0.716 176.476 177.300 -0.179 0.000 1.204 37 P CA -0.088 62.953 63.100 -0.098 0.000 0.768 37 P CB 0.287 31.940 31.700 -0.079 0.000 0.842 38 Q N 3.223 122.929 119.800 -0.156 0.000 2.262 38 Q HA 0.148 4.488 4.340 -0.000 0.000 0.272 38 Q C 0.338 176.106 176.000 -0.388 0.000 1.076 38 Q CA 0.432 56.055 55.803 -0.300 0.000 0.905 38 Q CB 0.117 28.890 28.738 0.059 0.000 1.182 38 Q HN 0.543 nan 8.270 nan 0.000 0.390 39 E N 1.207 120.877 120.200 -0.883 0.000 2.427 39 E HA 0.294 4.644 4.350 -0.000 0.000 0.279 39 E C -1.514 174.777 176.600 -0.515 0.000 1.120 39 E CA -1.026 55.106 56.400 -0.447 0.000 0.869 39 E CB 0.492 30.084 29.700 -0.180 0.000 1.393 39 E HN 0.331 nan 8.360 nan 0.000 0.443 40 L N 1.473 122.650 121.223 -0.077 0.000 2.410 40 L HA 0.260 4.600 4.340 -0.000 0.000 0.273 40 L C -0.310 176.549 176.870 -0.018 0.000 1.152 40 L CA -0.013 54.847 54.840 0.032 0.000 0.855 40 L CB 0.456 42.575 42.059 0.101 0.000 1.129 40 L HN 0.779 nan 8.230 nan 0.000 0.463 41 L N 3.685 124.908 121.223 -0.000 0.000 2.347 41 L HA 0.245 4.585 4.340 -0.000 0.000 0.196 41 L C 0.380 177.278 176.870 0.047 0.000 1.072 41 L CA 0.272 55.111 54.840 -0.001 0.000 0.817 41 L CB 0.525 42.570 42.059 -0.024 0.000 1.029 41 L HN 0.709 nan 8.230 nan 0.000 0.478 42 c N -2.469 116.182 118.600 0.084 0.000 3.251 42 c HA 0.684 5.254 4.570 -0.000 0.000 0.376 42 c C 0.116 174.314 174.090 0.179 0.000 1.791 42 c CA -0.693 55.700 56.329 0.106 0.000 1.163 42 c CB 1.008 43.542 42.510 0.041 0.000 2.128 42 c HN 0.407 nan 8.230 nan 0.000 0.429 43 G N -0.384 108.519 108.800 0.172 0.000 2.644 43 G HA2 0.954 4.914 3.960 -0.000 0.000 0.307 43 G HA3 0.954 4.914 3.960 -0.000 0.000 0.307 43 G C -1.116 173.891 174.900 0.179 0.000 1.250 43 G CA 0.250 45.483 45.100 0.221 0.000 0.996 43 G HN 1.690 nan 8.290 nan 0.000 0.489 44 A N -0.838 122.102 122.820 0.200 0.000 2.515 44 A HA 0.833 5.153 4.320 -0.000 0.000 0.292 44 A C -0.418 177.295 177.584 0.214 0.000 1.065 44 A CA 0.163 52.314 52.037 0.190 0.000 0.641 44 A CB 0.882 19.990 19.000 0.180 0.000 1.306 44 A HN 2.081 nan 8.150 nan 0.000 0.441 45 S N -0.659 115.170 115.700 0.216 0.000 2.599 45 S HA 0.765 5.235 4.470 -0.000 0.000 0.294 45 S C -1.067 173.670 174.600 0.229 0.000 1.094 45 S CA -0.623 57.726 58.200 0.248 0.000 0.931 45 S CB 1.534 64.867 63.200 0.221 0.000 1.093 45 S HN 1.783 nan 8.310 nan 0.000 0.488 46 L N 2.380 123.755 121.223 0.253 0.000 2.257 46 L HA 0.558 4.898 4.340 -0.000 0.000 0.290 46 L C 0.356 177.325 176.870 0.166 0.000 1.044 46 L CA -0.474 54.497 54.840 0.218 0.000 0.810 46 L CB 0.601 42.794 42.059 0.222 0.000 1.193 46 L HN 0.869 nan 8.230 nan 0.000 0.425 47 I N 1.128 121.797 120.570 0.164 0.000 4.139 47 I HA 0.409 4.579 4.170 -0.000 0.000 0.335 47 I C 0.356 176.546 176.117 0.122 0.000 1.327 47 I CA 0.248 61.608 61.300 0.101 0.000 1.112 47 I CB 0.094 38.149 38.000 0.091 0.000 1.058 47 I HN 0.596 nan 8.210 nan 0.000 0.396 48 S N 0.498 116.326 115.700 0.214 0.000 2.724 48 S HA 0.182 4.652 4.470 -0.000 0.000 0.278 48 S C 0.009 174.813 174.600 0.340 0.000 1.190 48 S CA -0.001 58.363 58.200 0.273 0.000 0.860 48 S CB 0.901 64.284 63.200 0.306 0.000 1.206 48 S HN 0.300 nan 8.310 nan 0.000 0.507 49 D N -0.067 120.504 120.400 0.285 0.000 2.363 49 D HA 0.024 4.664 4.640 -0.000 0.000 0.220 49 D C 1.063 177.351 176.300 -0.020 0.000 0.994 49 D CA 0.395 54.445 54.000 0.083 0.000 0.890 49 D CB -0.172 40.529 40.800 -0.165 0.000 0.906 49 D HN 0.593 nan 8.370 nan 0.000 0.530 50 R N -1.957 118.513 120.500 -0.050 0.000 2.544 50 R HA 0.235 4.575 4.340 -0.000 0.000 0.303 50 R C -0.542 175.482 176.300 -0.461 0.000 0.939 50 R CA -0.383 55.525 56.100 -0.319 0.000 1.102 50 R CB 0.471 30.445 30.300 -0.543 0.000 1.440 50 R HN 0.003 nan 8.270 nan 0.000 0.532 51 W N 0.802 122.103 121.300 0.002 0.000 2.587 51 W HA 0.568 5.228 4.660 -0.000 0.000 0.324 51 W C -0.633 175.922 176.519 0.059 0.000 1.040 51 W CA -0.846 56.506 57.345 0.012 0.000 1.222 51 W CB 1.819 31.267 29.460 -0.020 0.000 1.381 51 W HN -0.335 nan 8.180 nan 0.000 0.483 52 V N 4.808 124.939 119.914 0.362 0.000 2.604 52 V HA 0.449 4.569 4.120 -0.000 0.000 0.305 52 V C -0.915 175.344 176.094 0.275 0.000 1.043 52 V CA -1.040 61.420 62.300 0.266 0.000 0.888 52 V CB 1.665 33.608 31.823 0.200 0.000 0.995 52 V HN 0.341 nan 8.190 nan 0.000 0.429 53 L N 4.338 125.698 121.223 0.229 0.000 2.329 53 L HA 0.898 5.238 4.340 -0.000 0.000 0.279 53 L C -0.119 176.865 176.870 0.189 0.000 1.014 53 L CA 0.802 55.771 54.840 0.215 0.000 0.814 53 L CB 1.927 44.102 42.059 0.192 0.000 1.257 53 L HN 0.854 nan 8.230 nan 0.000 0.424 54 T N 2.721 117.379 114.554 0.172 0.000 2.731 54 T HA 0.798 5.147 4.350 -0.000 0.000 0.300 54 T C -1.042 173.700 174.700 0.070 0.000 1.283 54 T CA 0.008 62.179 62.100 0.119 0.000 1.005 54 T CB 1.085 70.012 68.868 0.099 0.000 1.420 54 T HN 0.892 nan 8.240 nan 0.000 0.503 55 A N 0.556 123.370 122.820 -0.010 0.000 2.313 55 A HA 0.717 5.037 4.320 -0.000 0.000 0.261 55 A C 1.524 179.002 177.584 -0.178 0.000 1.090 55 A CA 0.431 52.415 52.037 -0.088 0.000 0.807 55 A CB -0.154 18.741 19.000 -0.176 0.000 1.055 55 A HN 1.217 nan 8.150 nan 0.000 0.492 56 A N 0.098 122.749 122.820 -0.282 0.000 1.898 56 A HA -0.051 4.269 4.320 -0.000 0.000 0.214 56 A C 1.793 179.179 177.584 -0.329 0.000 1.183 56 A CA 1.445 53.201 52.037 -0.468 0.000 0.622 56 A CB -0.986 17.276 19.000 -1.229 0.000 0.824 56 A HN 1.090 nan 8.150 nan 0.000 0.444 57 H N -1.477 117.487 119.070 -0.176 0.000 2.560 57 H HA -0.069 4.487 4.556 -0.000 0.000 0.283 57 H C 1.618 176.958 175.328 0.019 0.000 1.028 57 H CA 1.323 57.397 56.048 0.044 0.000 1.221 57 H CB -0.692 29.162 29.762 0.153 0.000 1.363 57 H HN 0.387 nan 8.280 nan 0.000 0.594 58 c N 1.134 119.445 118.600 -0.482 0.000 2.448 58 c HA 0.195 4.764 4.570 -0.000 0.000 0.280 58 c C 1.469 175.502 174.090 -0.095 0.000 1.398 58 c CA -0.048 56.109 56.329 -0.287 0.000 1.774 58 c CB -0.777 41.586 42.510 -0.245 0.000 1.888 58 c HN 0.370 nan 8.230 nan 0.000 0.519 59 L N -1.095 120.086 121.223 -0.070 0.000 2.298 59 L HA 0.425 4.765 4.340 -0.000 0.000 0.268 59 L C 0.403 177.273 176.870 0.000 0.000 1.010 59 L CA -0.204 54.623 54.840 -0.021 0.000 0.812 59 L CB 0.916 42.971 42.059 -0.007 0.000 1.331 59 L HN -0.140 nan 8.230 nan 0.000 0.450 60 T N -1.375 113.177 114.554 -0.004 0.000 2.881 60 T HA 0.128 4.478 4.350 -0.000 0.000 0.278 60 T C 0.840 175.542 174.700 0.002 0.000 0.982 60 T CA -0.258 61.841 62.100 -0.001 0.000 0.989 60 T CB 1.105 69.971 68.868 -0.003 0.000 1.058 60 T HN 0.633 nan 8.240 nan 0.000 0.529 61 E N 1.336 121.537 120.200 0.002 0.000 2.171 61 E HA -0.129 4.221 4.350 -0.000 0.000 0.197 61 E C 1.735 178.341 176.600 0.010 0.000 0.997 61 E CA 1.363 57.768 56.400 0.008 0.000 0.810 61 E CB -0.121 29.581 29.700 0.003 0.000 0.738 61 E HN 0.612 nan 8.360 nan 0.000 0.467 62 N N 0.166 118.869 118.700 0.005 0.000 2.463 62 N HA -0.081 4.659 4.740 -0.000 0.000 0.181 62 N C 0.482 175.994 175.510 0.003 0.000 1.078 62 N CA 0.528 53.582 53.050 0.006 0.000 0.902 62 N CB 0.217 38.705 38.487 0.003 0.000 0.970 62 N HN -0.013 nan 8.380 nan 0.000 0.451 63 D N 0.021 120.420 120.400 -0.002 0.000 2.378 63 D HA 0.033 4.672 4.640 -0.000 0.000 0.222 63 D C 0.652 176.943 176.300 -0.015 0.000 0.980 63 D CA 0.686 54.678 54.000 -0.012 0.000 0.907 63 D CB 0.189 40.978 40.800 -0.018 0.000 0.899 63 D HN 0.500 nan 8.370 nan 0.000 0.527 64 L N -3.498 117.728 121.223 0.006 0.000 2.995 64 L HA 0.574 4.914 4.340 -0.000 0.000 0.281 64 L C -1.856 175.047 176.870 0.054 0.000 1.010 64 L CA -1.280 53.575 54.840 0.024 0.000 1.019 64 L CB 0.915 42.981 42.059 0.013 0.000 1.601 64 L HN -0.190 nan 8.230 nan 0.000 0.360 65 L N -0.837 120.440 121.223 0.090 0.000 2.892 65 L HA 0.910 5.250 4.340 -0.000 0.000 0.269 65 L C -0.750 176.189 176.870 0.116 0.000 1.058 65 L CA -0.755 54.140 54.840 0.092 0.000 0.923 65 L CB 1.029 43.141 42.059 0.088 0.000 1.518 65 L HN 0.673 nan 8.230 nan 0.000 0.402 66 V N -1.477 118.492 119.914 0.093 0.000 2.495 66 V HA 0.778 4.898 4.120 -0.000 0.000 0.298 66 V C -0.397 175.742 176.094 0.074 0.000 1.031 66 V CA -0.634 61.725 62.300 0.098 0.000 0.871 66 V CB 1.440 33.322 31.823 0.098 0.000 0.988 66 V HN 0.781 nan 8.190 nan 0.000 0.432 67 R N 5.321 125.857 120.500 0.061 0.000 2.229 67 R HA 0.701 5.041 4.340 -0.000 0.000 0.332 67 R C -0.817 175.510 176.300 0.046 0.000 0.989 67 R CA -0.433 55.669 56.100 0.004 0.000 0.842 67 R CB 1.572 31.811 30.300 -0.103 0.000 1.119 67 R HN 0.756 nan 8.270 nan 0.000 0.456 68 I N 0.714 121.317 120.570 0.055 0.000 2.525 68 I HA 0.334 4.504 4.170 -0.000 0.000 0.301 68 I C 1.116 177.280 176.117 0.078 0.000 0.992 68 I CA -0.492 60.867 61.300 0.097 0.000 1.162 68 I CB 1.945 40.012 38.000 0.112 0.000 1.332 68 I HN 0.890 nan 8.210 nan 0.000 0.458 69 G N 3.378 112.247 108.800 0.116 0.000 2.160 69 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.251 69 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.251 69 G C 0.181 175.128 174.900 0.078 0.000 1.008 69 G CA -0.121 45.042 45.100 0.106 0.000 0.724 69 G HN 0.621 nan 8.290 nan 0.000 0.514 70 K N -1.388 119.087 120.400 0.125 0.000 2.107 70 K HA 0.528 4.847 4.320 -0.000 0.000 0.251 70 K C 0.839 177.647 176.600 0.347 0.000 1.012 70 K CA -0.221 56.129 56.287 0.105 0.000 0.920 70 K CB 0.961 33.416 32.500 -0.076 0.000 1.033 70 K HN 0.320 nan 8.250 nan 0.000 0.478 71 H N -0.543 118.624 119.070 0.161 0.000 2.067 71 H HA 0.108 4.664 4.556 -0.000 0.000 0.220 71 H C 0.322 175.840 175.328 0.317 0.000 0.883 71 H CA 0.372 56.558 56.048 0.231 0.000 1.042 71 H CB 0.214 30.008 29.762 0.053 0.000 1.305 71 H HN 0.500 nan 8.280 nan 0.000 0.430 72 S N 0.187 115.908 115.700 0.035 0.000 2.593 72 S HA 0.087 4.557 4.470 -0.000 0.000 0.269 72 S C 1.465 175.916 174.600 -0.248 0.000 1.334 72 S CA -0.198 57.960 58.200 -0.070 0.000 1.015 72 S CB 1.001 64.157 63.200 -0.072 0.000 0.912 72 S HN 0.533 nan 8.310 nan 0.000 0.541 73 R N 0.247 120.594 120.500 -0.255 0.000 2.100 73 R HA -0.001 4.338 4.340 -0.000 0.000 0.220 73 R C 1.894 177.967 176.300 -0.379 0.000 1.091 73 R CA 1.802 57.595 56.100 -0.512 0.000 0.986 73 R CB -0.430 29.775 30.300 -0.158 0.000 0.888 73 R HN 0.903 nan 8.270 nan 0.000 0.444 74 T N -2.317 112.111 114.554 -0.210 0.000 3.098 74 T HA 0.211 4.561 4.350 -0.000 0.000 0.246 74 T C 0.550 175.160 174.700 -0.150 0.000 0.983 74 T CA -0.523 61.485 62.100 -0.152 0.000 1.094 74 T CB -0.085 68.747 68.868 -0.061 0.000 1.035 74 T HN 0.062 nan 8.240 nan 0.000 0.456 75 R N 1.243 121.679 120.500 -0.106 0.000 2.583 75 R HA 0.192 4.532 4.340 -0.000 0.000 0.274 75 R C 0.214 176.460 176.300 -0.089 0.000 0.998 75 R CA -0.235 55.824 56.100 -0.068 0.000 1.081 75 R CB 0.126 30.395 30.300 -0.050 0.000 0.940 75 R HN 0.498 nan 8.270 nan 0.000 0.413 76 Y N 2.604 122.813 120.300 -0.152 0.000 2.697 76 Y HA 0.082 4.632 4.550 -0.000 0.000 0.471 76 Y C 0.270 176.095 175.900 -0.124 0.000 1.418 76 Y CA 0.180 58.183 58.100 -0.162 0.000 2.076 76 Y CB 0.656 39.033 38.460 -0.139 0.000 1.805 76 Y HN 0.474 nan 8.280 nan 0.000 0.660 77 R N -0.065 120.137 120.500 -0.497 0.000 2.739 77 R HA 0.222 4.561 4.340 -0.000 0.000 0.271 77 R C -0.695 175.499 176.300 -0.177 0.000 1.010 77 R CA -0.483 55.510 56.100 -0.178 0.000 0.897 77 R CB 1.121 31.439 30.300 0.030 0.000 1.236 77 R HN 0.782 nan 8.270 nan 0.000 0.466 78 N N 0.653 119.298 118.700 -0.091 0.000 2.628 78 N HA -0.244 4.496 4.740 -0.000 0.000 0.247 78 N C 0.091 175.521 175.510 -0.134 0.000 1.157 78 N CA 1.324 54.330 53.050 -0.074 0.000 0.729 78 N CB -0.517 37.943 38.487 -0.046 0.000 1.083 78 N HN 0.465 nan 8.380 nan 0.000 0.554 79 I N -0.354 120.086 120.570 -0.216 0.000 3.685 79 I HA -0.008 4.162 4.170 -0.000 0.000 0.258 79 I C 0.865 176.864 176.117 -0.197 0.000 1.135 79 I CA 0.518 61.632 61.300 -0.311 0.000 1.436 79 I CB -0.270 37.456 38.000 -0.457 0.000 1.670 79 I HN 0.134 nan 8.210 nan 0.000 0.424 80 E N 2.708 122.760 120.200 -0.247 0.000 2.266 80 E HA 0.353 4.702 4.350 -0.000 0.000 0.277 80 E C -0.216 176.314 176.600 -0.117 0.000 1.018 80 E CA -0.576 55.720 56.400 -0.174 0.000 0.840 80 E CB 1.955 31.505 29.700 -0.250 0.000 1.082 80 E HN -0.110 nan 8.360 nan 0.000 0.395 81 K N 3.255 123.638 120.400 -0.029 0.000 2.259 81 K HA 0.445 4.765 4.320 -0.000 0.000 0.249 81 K C -1.123 175.493 176.600 0.026 0.000 0.942 81 K CA -0.920 55.374 56.287 0.012 0.000 0.816 81 K CB 1.334 33.853 32.500 0.032 0.000 1.155 81 K HN 0.701 nan 8.250 nan 0.000 0.428 82 I N 1.920 122.517 120.570 0.044 0.000 2.377 82 I HA 0.242 4.412 4.170 -0.000 0.000 0.293 82 I C 0.139 176.276 176.117 0.033 0.000 0.987 82 I CA -0.492 60.833 61.300 0.043 0.000 1.185 82 I CB 1.986 40.021 38.000 0.057 0.000 1.341 82 I HN 0.380 nan 8.210 nan 0.000 0.455 83 S N 5.946 121.666 115.700 0.033 0.000 2.689 83 S HA 0.646 5.116 4.470 -0.000 0.000 0.306 83 S C -0.547 174.066 174.600 0.021 0.000 1.104 83 S CA -0.787 57.424 58.200 0.019 0.000 0.973 83 S CB 1.857 65.065 63.200 0.013 0.000 1.121 83 S HN 0.388 nan 8.310 nan 0.000 0.523 84 M N 2.271 121.874 119.600 0.005 0.000 2.227 84 M HA 0.417 4.896 4.480 -0.000 0.000 0.335 84 M C -1.024 175.275 176.300 -0.003 0.000 1.053 84 M CA -0.531 54.773 55.300 0.008 0.000 0.973 84 M CB 0.909 33.511 32.600 0.003 0.000 1.623 84 M HN 0.517 nan 8.290 nan 0.000 0.434 85 L N 2.681 123.910 121.223 0.010 0.000 2.477 85 L HA 0.011 4.351 4.340 -0.000 0.000 0.272 85 L C 1.476 178.345 176.870 -0.001 0.000 1.157 85 L CA 0.187 55.031 54.840 0.007 0.000 0.889 85 L CB 0.213 42.288 42.059 0.026 0.000 1.158 85 L HN 0.794 nan 8.230 nan 0.000 0.473 86 E N 2.883 123.073 120.200 -0.017 0.000 2.075 86 E HA -0.031 4.319 4.350 -0.000 0.000 0.190 86 E C 0.236 176.854 176.600 0.030 0.000 0.969 86 E CA 0.657 57.061 56.400 0.006 0.000 0.815 86 E CB 0.577 30.275 29.700 -0.004 0.000 0.776 86 E HN 0.428 nan 8.360 nan 0.000 0.457 87 K N -0.053 120.368 120.400 0.035 0.000 2.527 87 K HA 0.446 4.765 4.320 -0.000 0.000 0.260 87 K C -1.754 174.831 176.600 -0.026 0.000 0.937 87 K CA -0.458 55.819 56.287 -0.016 0.000 0.826 87 K CB 1.549 34.066 32.500 0.028 0.000 1.359 87 K HN 0.021 nan 8.250 nan 0.000 0.434 88 I N 3.521 123.989 120.570 -0.170 0.000 2.474 88 I HA 0.395 4.565 4.170 -0.000 0.000 0.294 88 I C -1.047 174.937 176.117 -0.221 0.000 1.005 88 I CA -0.958 60.315 61.300 -0.044 0.000 1.113 88 I CB 1.433 39.437 38.000 0.008 0.000 1.289 88 I HN 0.542 nan 8.210 nan 0.000 0.436 89 Y N 6.080 126.534 120.300 0.258 0.000 2.363 89 Y HA 0.434 4.984 4.550 -0.000 0.000 0.325 89 Y C -0.143 175.998 175.900 0.402 0.000 0.984 89 Y CA -0.830 57.456 58.100 0.310 0.000 1.248 89 Y CB 1.048 39.674 38.460 0.276 0.000 1.116 89 Y HN 0.234 nan 8.280 nan 0.000 0.470 90 I N 2.785 123.592 120.570 0.396 0.000 2.499 90 I HA 0.098 4.267 4.170 -0.000 0.000 0.296 90 I C 0.706 176.989 176.117 0.278 0.000 0.992 90 I CA -0.653 60.811 61.300 0.273 0.000 1.297 90 I CB 0.679 38.791 38.000 0.188 0.000 1.410 90 I HN 0.612 nan 8.210 nan 0.000 0.507 91 H N 7.245 126.229 119.070 -0.143 0.000 3.004 91 H HA 0.059 4.615 4.556 -0.000 0.000 0.316 91 H C -1.731 173.555 175.328 -0.071 0.000 1.014 91 H CA -1.014 54.737 56.048 -0.495 0.000 1.454 91 H CB 1.330 30.598 29.762 -0.823 0.000 1.472 91 H HN 0.284 nan 8.280 nan 0.000 0.571 92 P HA -0.127 nan 4.420 nan 0.000 0.215 92 P C 0.866 178.289 177.300 0.206 0.000 1.157 92 P CA 1.569 64.745 63.100 0.127 0.000 0.874 92 P CB 0.228 31.964 31.700 0.060 0.000 0.790 93 R N -1.727 118.983 120.500 0.350 0.000 2.423 93 R HA 0.068 4.408 4.340 -0.000 0.000 0.248 93 R C 0.142 176.473 176.300 0.050 0.000 1.019 93 R CA -0.380 55.813 56.100 0.155 0.000 1.119 93 R CB -0.627 29.734 30.300 0.102 0.000 1.176 93 R HN 0.268 nan 8.270 nan 0.000 0.526 94 Y N 2.572 122.880 120.300 0.013 0.000 2.587 94 Y HA 0.049 4.599 4.550 -0.000 0.000 0.344 94 Y C -0.391 175.500 175.900 -0.016 0.000 1.061 94 Y CA -1.510 56.569 58.100 -0.035 0.000 1.370 94 Y CB -0.175 38.316 38.460 0.051 0.000 1.163 94 Y HN 0.097 nan 8.280 nan 0.000 0.527 95 N N 5.717 124.125 118.700 -0.488 0.000 2.372 95 N HA 0.271 5.011 4.740 -0.000 0.000 0.291 95 N C -1.069 174.010 175.510 -0.719 0.000 1.024 95 N CA -0.944 51.671 53.050 -0.726 0.000 0.873 95 N CB 0.613 38.807 38.487 -0.487 0.000 1.206 95 N HN 0.628 nan 8.380 nan 0.000 0.486 96 W N 1.910 122.869 121.300 -0.568 0.000 2.220 96 W HA 0.373 5.033 4.660 -0.000 0.000 0.380 96 W C 0.313 176.740 176.519 -0.153 0.000 0.682 96 W CA -0.706 56.452 57.345 -0.311 0.000 2.400 96 W CB -0.778 28.545 29.460 -0.229 0.000 1.825 96 W HN 0.693 nan 8.180 nan 0.000 0.687 97 E N 3.108 123.197 120.200 -0.184 0.000 2.628 97 E HA -0.377 3.972 4.350 -0.000 0.000 0.255 97 E C 1.135 177.708 176.600 -0.046 0.000 1.118 97 E CA 3.370 59.706 56.400 -0.108 0.000 1.303 97 E CB -0.173 29.444 29.700 -0.138 0.000 1.142 97 E HN 0.550 nan 8.360 nan 0.000 0.450 98 N N -2.524 116.151 118.700 -0.041 0.000 2.278 98 N HA 0.006 4.745 4.740 -0.000 0.000 0.239 98 N C -0.250 175.291 175.510 0.052 0.000 1.411 98 N CA 0.639 53.699 53.050 0.016 0.000 0.908 98 N CB -0.916 37.566 38.487 -0.008 0.000 1.307 98 N HN 0.230 nan 8.380 nan 0.000 0.522 99 L N -0.419 120.845 121.223 0.068 0.000 3.865 99 L HA -0.237 4.103 4.340 -0.000 0.000 0.408 99 L C -0.383 176.589 176.870 0.170 0.000 1.209 99 L CA 0.883 55.845 54.840 0.204 0.000 0.940 99 L CB -1.860 40.335 42.059 0.226 0.000 1.971 99 L HN 0.272 nan 8.230 nan 0.000 0.899 100 D N 1.702 122.123 120.400 0.035 0.000 2.488 100 D HA 0.104 4.744 4.640 -0.000 0.000 0.238 100 D C 1.019 177.336 176.300 0.029 0.000 1.138 100 D CA 0.515 54.509 54.000 -0.010 0.000 0.873 100 D CB 0.435 41.184 40.800 -0.085 0.000 1.183 100 D HN 0.201 nan 8.370 nan 0.000 0.458 101 R N 1.875 122.343 120.500 -0.052 0.000 3.333 101 R HA -0.230 4.110 4.340 -0.000 0.000 0.256 101 R C -0.772 175.517 176.300 -0.018 0.000 1.010 101 R CA 0.577 56.566 56.100 -0.186 0.000 0.680 101 R CB -1.592 28.364 30.300 -0.574 0.000 1.102 101 R HN 0.498 nan 8.270 nan 0.000 0.440 102 D N 1.385 121.836 120.400 0.084 0.000 2.470 102 D HA 0.359 4.999 4.640 -0.000 0.000 0.226 102 D C -0.084 176.175 176.300 -0.069 0.000 1.196 102 D CA 0.133 54.151 54.000 0.029 0.000 0.979 102 D CB 0.175 41.096 40.800 0.202 0.000 1.059 102 D HN 0.388 nan 8.370 nan 0.000 0.515 103 I N 1.245 121.712 120.570 -0.171 0.000 2.918 103 I HA 0.697 4.867 4.170 -0.000 0.000 0.301 103 I C -1.947 174.162 176.117 -0.014 0.000 1.312 103 I CA -0.658 60.615 61.300 -0.045 0.000 1.007 103 I CB 1.809 39.825 38.000 0.027 0.000 1.281 103 I HN 0.327 nan 8.210 nan 0.000 0.440 104 A N 6.692 129.614 122.820 0.169 0.000 2.589 104 A HA 0.744 5.064 4.320 -0.000 0.000 0.296 104 A C -2.163 175.655 177.584 0.391 0.000 1.062 104 A CA -0.491 51.729 52.037 0.304 0.000 0.686 104 A CB 1.622 20.708 19.000 0.144 0.000 1.282 104 A HN 0.616 nan 8.150 nan 0.000 0.404 105 L N 1.955 123.474 121.223 0.493 0.000 2.329 105 L HA 0.665 5.004 4.340 -0.000 0.000 0.279 105 L C -0.442 176.743 176.870 0.525 0.000 1.014 105 L CA -0.300 54.801 54.840 0.436 0.000 0.814 105 L CB 1.792 43.993 42.059 0.237 0.000 1.257 105 L HN 0.746 nan 8.230 nan 0.000 0.424 106 M N 3.986 123.868 119.600 0.470 0.000 2.142 106 M HA 0.410 4.890 4.480 -0.000 0.000 0.299 106 M C -0.751 175.683 176.300 0.223 0.000 0.960 106 M CA -0.524 54.976 55.300 0.333 0.000 0.920 106 M CB 2.245 34.966 32.600 0.201 0.000 1.541 106 M HN 0.397 nan 8.290 nan 0.000 0.429 107 K N 3.583 123.989 120.400 0.010 0.000 2.130 107 K HA 0.676 4.996 4.320 -0.000 0.000 0.268 107 K C -1.215 175.187 176.600 -0.329 0.000 0.983 107 K CA -0.520 55.421 56.287 -0.577 0.000 0.893 107 K CB 1.178 33.068 32.500 -1.017 0.000 1.066 107 K HN 0.704 nan 8.250 nan 0.000 0.450 108 L N 4.481 125.473 121.223 -0.385 0.000 2.357 108 L HA 0.268 4.608 4.340 -0.000 0.000 0.273 108 L C 1.236 177.983 176.870 -0.205 0.000 1.080 108 L CA -0.566 54.147 54.840 -0.211 0.000 0.803 108 L CB 1.228 43.191 42.059 -0.160 0.000 1.174 108 L HN 0.705 nan 8.230 nan 0.000 0.443 109 K N 1.050 121.386 120.400 -0.108 0.000 2.147 109 K HA -0.010 4.309 4.320 -0.000 0.000 0.205 109 K C 0.011 176.563 176.600 -0.080 0.000 1.049 109 K CA 1.231 57.476 56.287 -0.071 0.000 0.936 109 K CB 0.055 32.538 32.500 -0.030 0.000 0.722 109 K HN 0.461 nan 8.250 nan 0.000 0.446 110 K N 0.847 121.193 120.400 -0.089 0.000 2.482 110 K HA 0.300 4.620 4.320 -0.000 0.000 0.251 110 K C -2.863 173.673 176.600 -0.108 0.000 0.936 110 K CA -2.141 54.095 56.287 -0.086 0.000 0.791 110 K CB 2.218 34.685 32.500 -0.055 0.000 1.213 110 K HN -0.260 nan 8.250 nan 0.000 0.428 111 P HA -0.044 nan 4.420 nan 0.000 0.264 111 P C -0.663 176.558 177.300 -0.131 0.000 1.193 111 P CA -0.318 62.697 63.100 -0.143 0.000 0.763 111 P CB 0.604 32.215 31.700 -0.148 0.000 0.810 112 V N 3.232 123.070 119.914 -0.127 0.000 2.539 112 V HA 0.650 4.770 4.120 -0.000 0.000 0.292 112 V C -0.054 175.895 176.094 -0.241 0.000 1.045 112 V CA -0.682 61.556 62.300 -0.103 0.000 0.945 112 V CB 1.052 32.874 31.823 -0.002 0.000 0.993 112 V HN 0.685 nan 8.190 nan 0.000 0.464 113 A N 5.896 128.605 122.820 -0.184 0.000 2.322 113 A HA 0.721 5.041 4.320 -0.000 0.000 0.269 113 A C -0.530 177.002 177.584 -0.086 0.000 1.094 113 A CA -0.346 51.532 52.037 -0.264 0.000 0.807 113 A CB 0.178 19.108 19.000 -0.117 0.000 1.047 113 A HN 0.722 nan 8.150 nan 0.000 0.487 114 F N 0.815 120.793 119.950 0.046 0.000 2.370 114 F HA 0.592 5.119 4.527 -0.000 0.000 0.319 114 F C 1.232 177.083 175.800 0.085 0.000 1.129 114 F CA -0.123 57.923 58.000 0.077 0.000 1.109 114 F CB 1.195 40.254 39.000 0.099 0.000 1.262 114 F HN 0.760 nan 8.300 nan 0.000 0.534 115 S N -1.073 114.815 115.700 0.313 0.000 2.929 115 S HA 0.344 4.814 4.470 -0.000 0.000 0.311 115 S C -0.185 174.437 174.600 0.037 0.000 1.213 115 S CA -0.751 57.549 58.200 0.167 0.000 0.908 115 S CB 1.193 64.506 63.200 0.189 0.000 1.287 115 S HN 0.393 nan 8.310 nan 0.000 0.594 116 D N -0.179 120.130 120.400 -0.152 0.000 2.347 116 D HA 0.144 4.784 4.640 -0.000 0.000 0.215 116 D C 0.562 176.487 176.300 -0.625 0.000 0.976 116 D CA 1.019 54.751 54.000 -0.447 0.000 0.884 116 D CB -0.166 40.235 40.800 -0.665 0.000 0.915 116 D HN 0.536 nan 8.370 nan 0.000 0.526 117 Y N -0.294 119.988 120.300 -0.029 0.000 2.498 117 Y HA 0.331 4.881 4.550 -0.000 0.000 0.259 117 Y C 1.019 176.902 175.900 -0.030 0.000 1.086 117 Y CA -0.138 57.928 58.100 -0.057 0.000 1.287 117 Y CB 0.986 39.418 38.460 -0.047 0.000 1.146 117 Y HN -0.208 nan 8.280 nan 0.000 0.523 118 I N 0.797 121.468 120.570 0.167 0.000 2.390 118 I HA 0.309 4.479 4.170 -0.000 0.000 0.283 118 I C -1.185 175.045 176.117 0.188 0.000 1.016 118 I CA -0.390 61.019 61.300 0.183 0.000 1.151 118 I CB 1.045 39.192 38.000 0.244 0.000 1.293 118 I HN 0.066 nan 8.210 nan 0.000 0.458 119 H N 7.407 126.445 119.070 -0.054 0.000 3.026 119 H HA 0.410 4.966 4.556 -0.000 0.000 0.352 119 H C -2.854 172.443 175.328 -0.052 0.000 1.090 119 H CA -1.220 54.685 56.048 -0.238 0.000 1.268 119 H CB 2.992 32.669 29.762 -0.142 0.000 1.816 119 H HN 0.218 nan 8.280 nan 0.000 0.518 120 P HA 0.098 nan 4.420 nan 0.000 0.274 120 P C -0.713 176.545 177.300 -0.069 0.000 1.231 120 P CA -0.257 62.713 63.100 -0.216 0.000 0.790 120 P CB 1.931 33.400 31.700 -0.385 0.000 0.951 121 V N 3.055 122.882 119.914 -0.146 0.000 2.630 121 V HA 0.286 4.406 4.120 -0.000 0.000 0.305 121 V C -0.190 175.702 176.094 -0.336 0.000 1.046 121 V CA -0.564 61.412 62.300 -0.540 0.000 0.934 121 V CB 1.343 32.494 31.823 -1.120 0.000 1.003 121 V HN 0.702 nan 8.190 nan 0.000 0.451 122 C N 6.414 125.478 119.300 -0.394 0.000 2.539 122 C HA 0.504 4.964 4.460 -0.000 0.000 0.392 122 C C 0.064 175.015 174.990 -0.065 0.000 1.269 122 C CA -0.914 57.946 59.018 -0.263 0.000 2.250 122 C CB 0.088 27.537 27.740 -0.484 0.000 2.584 122 C HN 0.658 nan 8.230 nan 0.000 0.589 123 L N 3.964 125.236 121.223 0.083 0.000 2.399 123 L HA 0.455 4.795 4.340 -0.000 0.000 0.266 123 L C -1.682 175.379 176.870 0.319 0.000 1.114 123 L CA -1.601 53.346 54.840 0.178 0.000 0.804 123 L CB -0.297 41.838 42.059 0.128 0.000 1.146 123 L HN 0.435 nan 8.230 nan 0.000 0.451 124 P HA 0.206 nan 4.420 nan 0.000 0.282 124 P C -1.399 175.957 177.300 0.094 0.000 1.286 124 P CA -0.309 62.833 63.100 0.069 0.000 0.777 124 P CB 0.502 32.224 31.700 0.037 0.000 1.184 125 D N -2.636 117.669 120.400 -0.158 0.000 2.639 125 D HA 0.159 4.799 4.640 -0.000 0.000 0.271 125 D C 0.497 176.351 176.300 -0.744 0.000 1.254 125 D CA -0.699 53.212 54.000 -0.148 0.000 0.810 125 D CB 1.184 41.937 40.800 -0.078 0.000 1.351 125 D HN 0.154 nan 8.370 nan 0.000 0.427 126 R N 0.534 120.582 120.500 -0.755 0.000 2.096 126 R HA -0.197 4.143 4.340 -0.000 0.000 0.240 126 R C 1.719 177.737 176.300 -0.470 0.000 1.139 126 R CA 2.356 57.970 56.100 -0.811 0.000 0.952 126 R CB -0.079 30.106 30.300 -0.191 0.000 0.854 126 R HN 0.531 nan 8.270 nan 0.000 0.436 127 E N -0.325 119.697 120.200 -0.297 0.000 2.021 127 E HA -0.129 4.221 4.350 -0.000 0.000 0.200 127 E C 0.328 176.759 176.600 -0.282 0.000 1.015 127 E CA 1.420 57.683 56.400 -0.228 0.000 0.824 127 E CB -0.317 29.283 29.700 -0.165 0.000 0.762 127 E HN 0.224 nan 8.360 nan 0.000 0.454 128 T N 1.475 115.813 114.554 -0.361 0.000 2.792 128 T HA 0.061 4.411 4.350 -0.000 0.000 0.286 128 T C 0.842 175.313 174.700 -0.382 0.000 0.970 128 T CA 0.631 62.471 62.100 -0.433 0.000 1.187 128 T CB 0.088 68.531 68.868 -0.708 0.000 0.915 128 T HN 0.272 nan 8.240 nan 0.000 0.529 129 L N 1.796 122.980 121.223 -0.065 0.000 2.208 129 L HA -0.145 4.194 4.340 -0.000 0.000 0.478 129 L C 0.670 177.599 176.870 0.098 0.000 0.724 129 L CA 0.412 55.237 54.840 -0.025 0.000 2.975 129 L CB -1.005 40.956 42.059 -0.163 0.000 0.837 129 L HN 0.510 nan 8.230 nan 0.000 0.703 130 L N 2.190 123.382 121.223 -0.051 0.000 2.384 130 L HA 0.218 4.558 4.340 -0.000 0.000 0.258 130 L C 0.208 177.015 176.870 -0.105 0.000 1.266 130 L CA 0.655 55.406 54.840 -0.148 0.000 1.162 130 L CB 0.231 42.128 42.059 -0.271 0.000 1.375 130 L HN 0.181 nan 8.230 nan 0.000 0.420 131 Q N 1.432 121.187 119.800 -0.076 0.000 2.305 131 Q HA 0.560 4.900 4.340 -0.000 0.000 0.271 131 Q C -0.311 175.493 176.000 -0.326 0.000 1.046 131 Q CA -0.493 55.149 55.803 -0.268 0.000 0.798 131 Q CB 2.463 30.887 28.738 -0.523 0.000 1.286 131 Q HN 0.574 nan 8.270 nan 0.000 0.435 132 A N 1.450 124.125 122.820 -0.242 0.000 2.586 132 A HA 0.389 4.709 4.320 -0.000 0.000 0.231 132 A C 1.251 178.688 177.584 -0.245 0.000 1.055 132 A CA 1.335 53.261 52.037 -0.185 0.000 0.756 132 A CB -0.529 18.385 19.000 -0.144 0.000 0.988 132 A HN 1.226 nan 8.150 nan 0.000 0.509 133 G N 0.247 108.967 108.800 -0.132 0.000 2.527 133 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.218 133 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.218 133 G C 0.189 175.118 174.900 0.047 0.000 1.177 133 G CA 0.292 45.344 45.100 -0.080 0.000 0.695 133 G HN 0.922 nan 8.290 nan 0.000 0.517 134 Y N 2.529 122.818 120.300 -0.020 0.000 2.610 134 Y HA 0.478 5.028 4.550 -0.000 0.000 0.332 134 Y C 1.276 177.183 175.900 0.011 0.000 1.201 134 Y CA -0.260 57.830 58.100 -0.016 0.000 1.465 134 Y CB 0.428 38.864 38.460 -0.039 0.000 1.283 134 Y HN 0.213 nan 8.280 nan 0.000 0.563 135 K N 1.892 122.397 120.400 0.176 0.000 2.156 135 K HA 0.598 4.918 4.320 -0.000 0.000 0.271 135 K C 0.399 177.038 176.600 0.065 0.000 0.995 135 K CA -0.477 55.879 56.287 0.116 0.000 0.890 135 K CB 1.348 33.901 32.500 0.089 0.000 1.073 135 K HN 0.867 nan 8.250 nan 0.000 0.454 136 G N 1.336 110.173 108.800 0.060 0.000 2.667 136 G HA2 0.524 4.484 3.960 -0.000 0.000 0.310 136 G HA3 0.524 4.484 3.960 -0.000 0.000 0.310 136 G C -1.239 173.419 174.900 -0.404 0.000 1.259 136 G CA -0.585 44.279 45.100 -0.393 0.000 1.019 136 G HN 0.544 nan 8.290 nan 0.000 0.496 137 R N -0.991 119.148 120.500 -0.602 0.000 2.750 137 R HA 0.685 5.025 4.340 -0.000 0.000 0.281 137 R C -1.736 174.420 176.300 -0.241 0.000 0.972 137 R CA -0.464 55.497 56.100 -0.232 0.000 0.912 137 R CB 2.282 32.566 30.300 -0.027 0.000 1.187 137 R HN 0.363 nan 8.270 nan 0.000 0.464 138 V N 2.133 122.036 119.914 -0.018 0.000 2.876 138 V HA 0.593 4.712 4.120 -0.000 0.000 0.312 138 V C -0.544 175.572 176.094 0.036 0.000 1.085 138 V CA -0.540 61.816 62.300 0.093 0.000 0.945 138 V CB 2.339 34.319 31.823 0.262 0.000 1.017 138 V HN 1.055 nan 8.190 nan 0.000 0.428 139 T N -0.214 114.346 114.554 0.011 0.000 2.864 139 T HA 0.970 5.320 4.350 -0.000 0.000 0.299 139 T C -0.326 174.281 174.700 -0.155 0.000 1.166 139 T CA -0.256 61.779 62.100 -0.107 0.000 1.007 139 T CB 2.145 70.896 68.868 -0.195 0.000 1.219 139 T HN 1.715 nan 8.240 nan 0.000 0.506 140 G N -0.651 107.955 108.800 -0.322 0.000 2.321 140 G HA2 0.370 4.330 3.960 -0.000 0.000 0.298 140 G HA3 0.370 4.330 3.960 -0.000 0.000 0.298 140 G C -1.264 173.414 174.900 -0.371 0.000 1.385 140 G CA -0.807 44.085 45.100 -0.347 0.000 0.856 140 G HN 0.690 nan 8.290 nan 0.000 0.584 141 W N 1.167 122.486 121.300 0.031 0.000 3.102 141 W HA 0.383 5.043 4.660 -0.000 0.000 0.401 141 W C 1.200 177.737 176.519 0.029 0.000 1.070 141 W CA -0.191 57.164 57.345 0.017 0.000 1.921 141 W CB 0.650 30.120 29.460 0.016 0.000 1.118 141 W HN 0.846 nan 8.180 nan 0.000 0.647 142 G N 1.556 110.472 108.800 0.194 0.000 2.716 142 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.251 142 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.251 142 G C 0.569 175.536 174.900 0.111 0.000 1.224 142 G CA -0.338 44.847 45.100 0.141 0.000 0.891 142 G HN -0.035 nan 8.290 nan 0.000 0.561 143 N N -1.171 117.580 118.700 0.085 0.000 2.260 143 N HA 0.096 4.836 4.740 -0.000 0.000 0.230 143 N C 1.332 176.876 175.510 0.056 0.000 1.323 143 N CA -0.118 52.972 53.050 0.066 0.000 0.897 143 N CB 1.029 39.546 38.487 0.050 0.000 1.146 143 N HN 0.332 nan 8.380 nan 0.000 0.460 144 L N -0.032 121.220 121.223 0.047 0.000 2.416 144 L HA 0.218 4.558 4.340 -0.000 0.000 0.188 144 L C 1.016 177.907 176.870 0.035 0.000 1.145 144 L CA 0.659 55.524 54.840 0.042 0.000 0.826 144 L CB -0.264 41.818 42.059 0.039 0.000 1.064 144 L HN 0.295 nan 8.230 nan 0.000 0.490 150 G N 0.880 109.695 108.800 0.025 0.000 3.605 150 G HA2 0.125 4.085 3.960 -0.000 0.000 0.277 150 G HA3 0.125 4.085 3.960 -0.000 0.000 0.277 150 G C -0.696 174.228 174.900 0.040 0.000 1.093 150 G CA 0.050 45.168 45.100 0.030 0.000 0.821 150 G HN 0.153 nan 8.290 nan 0.000 0.532 151 Q N 1.791 121.616 119.800 0.041 0.000 2.357 151 Q HA 0.281 4.620 4.340 -0.000 0.000 0.266 151 Q C -2.580 173.454 176.000 0.058 0.000 1.021 151 Q CA -1.779 54.055 55.803 0.052 0.000 0.784 151 Q CB 2.719 31.483 28.738 0.044 0.000 1.243 151 Q HN 0.217 nan 8.270 nan 0.000 0.465 152 P HA 0.054 nan 4.420 nan 0.000 0.271 152 P C 0.550 177.903 177.300 0.087 0.000 1.216 152 P CA 0.049 63.196 63.100 0.079 0.000 0.776 152 P CB 1.528 33.283 31.700 0.093 0.000 0.881 153 S N 2.035 117.769 115.700 0.057 0.000 2.345 153 S HA -0.005 4.465 4.470 -0.000 0.000 0.219 153 S C 1.009 175.638 174.600 0.049 0.000 1.031 153 S CA 1.119 59.344 58.200 0.041 0.000 0.984 153 S CB -0.400 62.815 63.200 0.024 0.000 0.874 153 S HN 0.481 nan 8.310 nan 0.000 0.451 154 V N -0.427 119.503 119.914 0.027 0.000 3.019 154 V HA 0.671 4.791 4.120 -0.000 0.000 0.317 154 V C -0.065 176.035 176.094 0.011 0.000 1.094 154 V CA -1.451 60.821 62.300 -0.046 0.000 1.000 154 V CB 1.082 32.673 31.823 -0.387 0.000 1.060 154 V HN 0.344 nan 8.190 nan 0.000 0.443 155 L N 2.543 123.723 121.223 -0.072 0.000 2.628 155 L HA 0.161 4.501 4.340 -0.000 0.000 0.292 155 L C 0.326 176.997 176.870 -0.331 0.000 1.250 155 L CA 1.310 55.781 54.840 -0.614 0.000 0.892 155 L CB -0.036 41.547 42.059 -0.793 0.000 1.138 155 L HN 0.848 nan 8.230 nan 0.000 0.502 156 Q N 3.631 123.247 119.800 -0.307 0.000 2.204 156 Q HA 0.657 4.997 4.340 -0.000 0.000 0.254 156 Q C -1.032 174.881 176.000 -0.145 0.000 0.981 156 Q CA -0.576 55.139 55.803 -0.147 0.000 0.897 156 Q CB 2.179 30.877 28.738 -0.067 0.000 1.273 156 Q HN 0.579 nan 8.270 nan 0.000 0.464 157 V N 0.195 120.067 119.914 -0.070 0.000 2.971 157 V HA 0.809 4.929 4.120 -0.000 0.000 0.309 157 V C -1.615 174.486 176.094 0.011 0.000 1.130 157 V CA -0.618 61.654 62.300 -0.047 0.000 0.964 157 V CB 2.332 34.118 31.823 -0.061 0.000 1.029 157 V HN 0.534 nan 8.190 nan 0.000 0.427 158 V N 5.522 125.460 119.914 0.039 0.000 3.077 158 V HA 0.669 4.789 4.120 -0.000 0.000 0.299 158 V C -1.633 174.521 176.094 0.100 0.000 1.276 158 V CA -0.638 61.715 62.300 0.088 0.000 0.993 158 V CB 2.773 34.667 31.823 0.120 0.000 1.076 158 V HN 1.016 nan 8.190 nan 0.000 0.434 159 N N 4.596 123.375 118.700 0.130 0.000 2.362 159 N HA 0.856 5.596 4.740 -0.000 0.000 0.298 159 N C -1.402 174.190 175.510 0.138 0.000 1.048 159 N CA -0.306 52.814 53.050 0.116 0.000 0.858 159 N CB 1.826 40.382 38.487 0.115 0.000 1.218 159 N HN 0.614 nan 8.380 nan 0.000 0.488 160 L N -0.794 120.472 121.223 0.073 0.000 2.465 160 L HA 0.718 5.057 4.340 -0.000 0.000 0.257 160 L C -2.953 173.882 176.870 -0.059 0.000 0.988 160 L CA -2.221 52.540 54.840 -0.132 0.000 0.827 160 L CB 0.784 42.766 42.059 -0.128 0.000 1.397 160 L HN 0.261 nan 8.230 nan 0.000 0.410 161 P HA 0.417 nan 4.420 nan 0.000 0.274 161 P C -0.504 176.779 177.300 -0.028 0.000 1.231 161 P CA -0.072 62.985 63.100 -0.071 0.000 0.790 161 P CB 0.636 32.269 31.700 -0.111 0.000 0.951 162 I N 1.407 121.991 120.570 0.023 0.000 2.474 162 I HA 0.159 4.329 4.170 -0.000 0.000 0.287 162 I C 0.130 176.205 176.117 -0.070 0.000 1.048 162 I CA -0.504 60.803 61.300 0.012 0.000 1.383 162 I CB 0.787 38.782 38.000 -0.008 0.000 1.412 162 I HN -0.004 nan 8.210 nan 0.000 0.531 163 V N 4.881 124.737 119.914 -0.097 0.000 2.612 163 V HA 0.209 4.329 4.120 -0.000 0.000 0.301 163 V C -0.170 175.853 176.094 -0.119 0.000 1.046 163 V CA -0.977 61.201 62.300 -0.203 0.000 0.946 163 V CB 1.555 33.088 31.823 -0.483 0.000 1.003 163 V HN 0.653 nan 8.190 nan 0.000 0.459 164 E N 2.083 122.213 120.200 -0.115 0.000 2.465 164 E HA 0.080 4.429 4.350 -0.000 0.000 0.260 164 E C 1.074 177.648 176.600 -0.044 0.000 0.980 164 E CA 0.039 56.397 56.400 -0.071 0.000 0.927 164 E CB 0.347 30.010 29.700 -0.061 0.000 0.934 164 E HN 0.532 nan 8.360 nan 0.000 0.459 165 R N 4.209 124.696 120.500 -0.022 0.000 2.119 165 R HA -0.174 4.166 4.340 -0.000 0.000 0.246 165 R C -0.844 175.450 176.300 -0.011 0.000 1.146 165 R CA 1.739 57.834 56.100 -0.009 0.000 0.962 165 R CB -0.888 29.410 30.300 -0.004 0.000 0.863 165 R HN 0.465 nan 8.270 nan 0.000 0.442 166 P HA -0.145 nan 4.420 nan 0.000 0.215 166 P C 1.240 178.550 177.300 0.018 0.000 1.153 166 P CA 1.252 64.351 63.100 -0.001 0.000 0.853 166 P CB 0.052 31.749 31.700 -0.005 0.000 0.788 167 V N -0.959 118.964 119.914 0.015 0.000 2.427 167 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 167 V C 2.520 178.683 176.094 0.115 0.000 1.051 167 V CA 1.710 64.043 62.300 0.055 0.000 1.048 167 V CB -1.534 30.291 31.823 0.002 0.000 0.666 167 V HN 0.209 nan 8.190 nan 0.000 0.456 168 c N 0.090 118.727 118.600 0.061 0.000 2.413 168 c HA -0.204 4.366 4.570 -0.000 0.000 0.276 168 c C 2.826 176.979 174.090 0.106 0.000 1.236 168 c CA 1.603 58.001 56.329 0.115 0.000 1.735 168 c CB -0.921 41.596 42.510 0.012 0.000 2.031 168 c HN 0.617 nan 8.230 nan 0.000 0.474 169 K N 1.185 121.607 120.400 0.036 0.000 1.977 169 K HA -0.232 4.088 4.320 -0.000 0.000 0.218 169 K C 1.542 178.178 176.600 0.061 0.000 1.051 169 K CA 2.479 58.777 56.287 0.019 0.000 0.953 169 K CB -0.748 31.752 32.500 0.001 0.000 0.727 169 K HN 0.321 nan 8.250 nan 0.000 0.445 170 D N 0.861 121.303 120.400 0.070 0.000 2.172 170 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 170 D C 1.754 178.112 176.300 0.097 0.000 0.999 170 D CA 1.697 55.741 54.000 0.074 0.000 0.856 170 D CB -0.337 40.507 40.800 0.072 0.000 0.934 170 D HN 0.452 nan 8.370 nan 0.000 0.453 171 S N -1.421 114.372 115.700 0.155 0.000 2.641 171 S HA 0.033 4.503 4.470 -0.000 0.000 0.239 171 S C 0.789 175.464 174.600 0.125 0.000 0.972 171 S CA 0.381 58.670 58.200 0.149 0.000 0.954 171 S CB -0.125 63.236 63.200 0.268 0.000 0.767 171 S HN 0.196 nan 8.310 nan 0.000 0.539 172 T N -0.454 114.172 114.554 0.120 0.000 2.774 172 T HA 0.390 4.739 4.350 -0.000 0.000 0.325 172 T C -0.655 174.092 174.700 0.078 0.000 1.753 172 T CA -0.800 61.370 62.100 0.116 0.000 1.024 172 T CB 0.751 69.758 68.868 0.233 0.000 1.628 172 T HN 0.068 nan 8.240 nan 0.000 0.497 173 R N 1.083 121.620 120.500 0.061 0.000 2.310 173 R HA 0.380 4.720 4.340 -0.000 0.000 0.202 173 R C 0.331 176.650 176.300 0.031 0.000 0.933 173 R CA -0.028 56.093 56.100 0.035 0.000 1.054 173 R CB -0.204 30.110 30.300 0.023 0.000 0.985 173 R HN 0.403 nan 8.270 nan 0.000 0.489 174 I N 1.446 122.051 120.570 0.059 0.000 2.556 174 I HA -0.001 4.169 4.170 -0.000 0.000 0.284 174 I C 0.839 176.941 176.117 -0.026 0.000 1.114 174 I CA -0.093 61.232 61.300 0.041 0.000 1.418 174 I CB 0.675 38.755 38.000 0.133 0.000 1.394 174 I HN -0.008 nan 8.210 nan 0.000 0.552 175 R N 8.128 128.602 120.500 -0.045 0.000 2.878 175 R HA 0.142 4.481 4.340 -0.000 0.000 0.239 175 R C -0.069 176.162 176.300 -0.114 0.000 1.515 175 R CA -0.625 55.433 56.100 -0.069 0.000 1.210 175 R CB -0.306 29.959 30.300 -0.058 0.000 1.209 175 R HN 0.600 nan 8.270 nan 0.000 0.610 176 I N 2.328 122.793 120.570 -0.174 0.000 2.752 176 I HA 0.001 4.171 4.170 -0.000 0.000 0.286 176 I C 0.452 176.479 176.117 -0.149 0.000 1.180 176 I CA 0.273 61.423 61.300 -0.250 0.000 1.404 176 I CB -0.659 37.133 38.000 -0.347 0.000 1.389 176 I HN 0.482 nan 8.210 nan 0.000 0.549 177 T N 2.496 116.974 114.554 -0.127 0.000 2.770 177 T HA 0.209 4.558 4.350 -0.000 0.000 0.281 177 T C 0.753 175.417 174.700 -0.060 0.000 0.981 177 T CA -0.317 61.731 62.100 -0.086 0.000 0.955 177 T CB 1.251 70.070 68.868 -0.082 0.000 1.060 177 T HN 0.613 nan 8.240 nan 0.000 0.531 178 D N 0.268 120.636 120.400 -0.053 0.000 2.355 178 D HA 0.007 4.647 4.640 -0.000 0.000 0.218 178 D C 1.053 177.325 176.300 -0.047 0.000 1.004 178 D CA 0.352 54.325 54.000 -0.045 0.000 0.880 178 D CB -0.079 40.678 40.800 -0.071 0.000 0.911 178 D HN 0.465 nan 8.370 nan 0.000 0.528 179 N N 0.632 119.311 118.700 -0.035 0.000 2.383 179 N HA 0.037 4.777 4.740 -0.000 0.000 0.192 179 N C 0.711 176.300 175.510 0.132 0.000 1.141 179 N CA 0.241 53.293 53.050 0.003 0.000 0.851 179 N CB 0.396 38.848 38.487 -0.058 0.000 0.976 179 N HN 0.426 nan 8.380 nan 0.000 0.465 180 M N -1.166 118.515 119.600 0.134 0.000 2.664 180 M HA 0.651 5.131 4.480 -0.000 0.000 0.279 180 M C -1.596 174.846 176.300 0.237 0.000 1.275 180 M CA -1.135 54.246 55.300 0.134 0.000 0.829 180 M CB 2.539 35.114 32.600 -0.043 0.000 1.727 180 M HN -0.136 nan 8.290 nan 0.000 0.459 181 F N -0.090 119.895 119.950 0.058 0.000 2.641 181 F HA 0.783 5.310 4.527 -0.000 0.000 0.308 181 F C -1.182 174.669 175.800 0.085 0.000 1.105 181 F CA -1.258 56.758 58.000 0.027 0.000 0.964 181 F CB 0.710 39.719 39.000 0.015 0.000 1.294 181 F HN 1.058 nan 8.300 nan 0.000 0.442 182 c N 2.167 120.884 118.600 0.196 0.000 2.391 182 c HA 1.005 5.575 4.570 -0.000 0.000 0.339 182 c C -0.158 174.073 174.090 0.235 0.000 1.205 182 c CA 0.070 56.545 56.329 0.242 0.000 1.937 182 c CB 0.336 43.033 42.510 0.312 0.000 2.341 182 c HN 1.461 nan 8.230 nan 0.000 0.516 183 A N 2.607 125.596 122.820 0.282 0.000 2.398 183 A HA 0.734 5.054 4.320 -0.000 0.000 0.301 183 A C -1.291 176.413 177.584 0.201 0.000 1.041 183 A CA -0.461 51.669 52.037 0.154 0.000 0.711 183 A CB 0.594 19.575 19.000 -0.032 0.000 1.240 183 A HN 0.875 nan 8.150 nan 0.000 0.420 184 Y N 1.462 121.927 120.300 0.276 0.000 2.301 184 Y HA 0.288 4.838 4.550 -0.000 0.000 0.328 184 Y C 1.480 177.598 175.900 0.363 0.000 1.242 184 Y CA -0.347 57.893 58.100 0.234 0.000 1.323 184 Y CB 0.933 39.490 38.460 0.162 0.000 1.266 184 Y HN 0.630 nan 8.280 nan 0.000 0.527 185 K N 0.843 121.522 120.400 0.464 0.000 2.365 185 K HA 0.014 4.333 4.320 -0.000 0.000 0.197 185 K C -0.043 176.706 176.600 0.249 0.000 1.042 185 K CA 0.252 56.778 56.287 0.398 0.000 0.987 185 K CB -0.235 32.428 32.500 0.272 0.000 0.779 185 K HN 0.648 nan 8.250 nan 0.000 0.484 186 K N 1.773 122.032 120.400 -0.236 0.000 2.521 186 K HA -0.241 4.079 4.320 -0.000 0.000 0.322 186 K C -0.142 176.204 176.600 -0.422 0.000 1.604 186 K CA 1.084 57.169 56.287 -0.337 0.000 1.293 186 K CB -0.199 32.025 32.500 -0.460 0.000 0.723 186 K HN 0.139 nan 8.250 nan 0.000 0.380 187 R N -0.078 120.313 120.500 -0.182 0.000 2.902 187 R HA 0.769 5.109 4.340 -0.000 0.000 0.258 187 R C -0.246 176.144 176.300 0.150 0.000 1.071 187 R CA -0.305 55.804 56.100 0.014 0.000 1.024 187 R CB 2.246 32.572 30.300 0.043 0.000 1.184 187 R HN 0.829 nan 8.270 nan 0.000 0.492 188 G N 0.884 109.846 108.800 0.270 0.000 2.146 188 G HA2 0.355 4.315 3.960 -0.000 0.000 0.261 188 G HA3 0.355 4.315 3.960 -0.000 0.000 0.261 188 G C -2.055 173.004 174.900 0.265 0.000 1.745 188 G CA -0.563 44.696 45.100 0.265 0.000 0.905 188 G HN 0.615 nan 8.290 nan 0.000 0.746 189 D N 0.135 120.648 120.400 0.188 0.000 2.710 189 D HA 0.690 5.330 4.640 -0.000 0.000 0.276 189 D C -0.025 176.361 176.300 0.144 0.000 1.267 189 D CA 0.276 54.384 54.000 0.180 0.000 0.772 189 D CB 1.351 42.240 40.800 0.148 0.000 1.299 189 D HN 1.120 nan 8.370 nan 0.000 0.421 190 A N 0.789 123.700 122.820 0.151 0.000 2.362 190 A HA 0.532 4.852 4.320 -0.000 0.000 0.276 190 A C 0.374 177.989 177.584 0.052 0.000 1.153 190 A CA -0.426 51.681 52.037 0.116 0.000 0.813 190 A CB -0.024 19.066 19.000 0.149 0.000 1.081 190 A HN 0.659 nan 8.150 nan 0.000 0.507 191 c N 2.031 120.664 118.600 0.055 0.000 2.380 191 c HA 0.594 5.164 4.570 -0.000 0.000 0.393 191 c C 0.417 174.532 174.090 0.041 0.000 1.284 191 c CA -0.692 55.659 56.329 0.036 0.000 2.033 191 c CB 0.404 42.940 42.510 0.044 0.000 2.165 191 c HN 0.914 nan 8.230 nan 0.000 0.540 192 E N 0.640 120.861 120.200 0.035 0.000 2.417 192 E HA 0.419 4.769 4.350 -0.000 0.000 0.261 192 E C 0.870 177.514 176.600 0.073 0.000 1.000 192 E CA 1.172 57.601 56.400 0.049 0.000 0.919 192 E CB 0.208 29.928 29.700 0.034 0.000 0.955 192 E HN 1.148 nan 8.360 nan 0.000 0.455 193 G N 3.351 112.207 108.800 0.094 0.000 2.316 193 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.203 193 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.203 193 G C 0.540 175.521 174.900 0.136 0.000 0.999 193 G CA -0.024 45.144 45.100 0.113 0.000 0.649 193 G HN 0.567 nan 8.290 nan 0.000 0.489 194 D N 1.150 121.620 120.400 0.117 0.000 2.339 194 D HA 0.236 4.876 4.640 -0.000 0.000 0.217 194 D C 1.251 177.624 176.300 0.123 0.000 1.050 194 D CA 0.506 54.577 54.000 0.118 0.000 0.856 194 D CB 0.408 41.270 40.800 0.102 0.000 0.922 194 D HN 0.332 nan 8.370 nan 0.000 0.518 195 S N -0.603 115.167 115.700 0.116 0.000 2.566 195 S HA 0.312 4.782 4.470 -0.000 0.000 0.280 195 S C 1.557 176.201 174.600 0.074 0.000 1.343 195 S CA 0.700 58.968 58.200 0.114 0.000 1.036 195 S CB 1.041 64.345 63.200 0.174 0.000 0.866 195 S HN 0.448 nan 8.310 nan 0.000 0.526 196 G N 1.136 109.971 108.800 0.058 0.000 2.184 196 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.264 196 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.264 196 G C 0.366 175.345 174.900 0.132 0.000 0.975 196 G CA 0.056 45.193 45.100 0.062 0.000 0.642 196 G HN 1.101 nan 8.290 nan 0.000 0.536 197 G N -0.024 108.870 108.800 0.156 0.000 2.476 197 G HA2 0.635 4.595 3.960 -0.000 0.000 0.286 197 G HA3 0.635 4.595 3.960 -0.000 0.000 0.286 197 G C -2.474 172.560 174.900 0.224 0.000 1.177 197 G CA -1.034 44.171 45.100 0.176 0.000 0.870 197 G HN 0.187 nan 8.290 nan 0.000 0.528 198 P HA 0.221 nan 4.420 nan 0.000 0.276 198 P C -1.048 176.410 177.300 0.264 0.000 1.230 198 P CA -0.196 63.044 63.100 0.234 0.000 0.776 198 P CB 0.708 32.539 31.700 0.220 0.000 0.888 199 F N 5.509 125.537 119.950 0.131 0.000 2.375 199 F HA 0.488 5.015 4.527 -0.000 0.000 0.361 199 F C -0.588 175.265 175.800 0.088 0.000 1.117 199 F CA -0.766 57.271 58.000 0.062 0.000 1.037 199 F CB 0.770 39.720 39.000 -0.083 0.000 1.192 199 F HN 0.164 nan 8.300 nan 0.000 0.452 200 V N 4.011 123.691 119.914 -0.389 0.000 3.113 200 V HA 0.732 4.852 4.120 -0.000 0.000 0.316 200 V C -0.738 175.240 176.094 -0.194 0.000 1.125 200 V CA -1.052 61.145 62.300 -0.172 0.000 1.026 200 V CB 2.163 34.010 31.823 0.040 0.000 1.080 200 V HN 0.843 nan 8.190 nan 0.000 0.444 201 M N 1.545 121.175 119.600 0.051 0.000 2.484 201 M HA 0.525 5.005 4.480 -0.000 0.000 0.289 201 M C -1.042 175.199 176.300 -0.099 0.000 1.206 201 M CA -0.527 54.763 55.300 -0.017 0.000 0.892 201 M CB 2.794 35.341 32.600 -0.088 0.000 1.712 201 M HN 0.764 nan 8.290 nan 0.000 0.462 202 K N 1.179 121.269 120.400 -0.516 0.000 2.253 202 K HA 0.392 4.711 4.320 -0.000 0.000 0.277 202 K C 0.205 176.535 176.600 -0.451 0.000 1.053 202 K CA -0.147 55.586 56.287 -0.922 0.000 0.892 202 K CB 1.514 33.073 32.500 -1.569 0.000 1.102 202 K HN 0.749 nan 8.250 nan 0.000 0.469 203 S N 3.788 119.342 115.700 -0.244 0.000 2.163 203 S HA -0.136 4.333 4.470 -0.000 0.000 0.151 203 S C 0.818 175.305 174.600 -0.188 0.000 1.382 203 S CA 1.216 59.327 58.200 -0.149 0.000 2.383 203 S CB -0.412 62.818 63.200 0.050 0.000 0.325 203 S HN 1.035 nan 8.310 nan 0.000 0.349 204 N N 0.560 119.233 118.700 -0.044 0.000 2.469 204 N HA -0.413 4.327 4.740 -0.000 0.000 0.238 204 N C 0.337 175.815 175.510 -0.052 0.000 1.291 204 N CA 1.417 54.452 53.050 -0.024 0.000 0.782 204 N CB -1.736 36.766 38.487 0.026 0.000 1.213 204 N HN 0.739 nan 8.380 nan 0.000 0.585 205 N N -1.256 117.383 118.700 -0.101 0.000 2.857 205 N HA -0.230 4.510 4.740 -0.000 0.000 0.242 205 N C -0.868 174.518 175.510 -0.206 0.000 0.983 205 N CA 1.783 54.738 53.050 -0.158 0.000 0.934 205 N CB -0.464 37.964 38.487 -0.099 0.000 1.115 205 N HN 0.598 nan 8.380 nan 0.000 0.593 206 R N -0.781 119.618 120.500 -0.168 0.000 2.500 206 R HA 0.352 4.692 4.340 -0.000 0.000 0.277 206 R C -0.517 175.588 176.300 -0.326 0.000 1.026 206 R CA -0.416 55.555 56.100 -0.215 0.000 1.058 206 R CB 0.523 30.652 30.300 -0.286 0.000 1.078 206 R HN 0.108 nan 8.270 nan 0.000 0.509 207 W N 1.196 122.305 121.300 -0.318 0.000 2.365 207 W HA 0.280 4.940 4.660 -0.000 0.000 0.316 207 W C -0.462 175.716 176.519 -0.568 0.000 1.164 207 W CA 0.032 57.177 57.345 -0.334 0.000 1.204 207 W CB 0.538 29.797 29.460 -0.336 0.000 1.213 207 W HN 0.391 nan 8.180 nan 0.000 0.539 208 Y N 1.047 121.315 120.300 -0.054 0.000 2.446 208 Y HA 0.222 4.772 4.550 -0.000 0.000 0.345 208 Y C 0.060 175.907 175.900 -0.089 0.000 0.984 208 Y CA -1.385 56.651 58.100 -0.107 0.000 1.058 208 Y CB 1.925 40.330 38.460 -0.091 0.000 1.220 208 Y HN 0.305 nan 8.280 nan 0.000 0.455 209 Q N 3.054 122.897 119.800 0.071 0.000 2.337 209 Q HA 0.202 4.542 4.340 -0.000 0.000 0.255 209 Q C 0.006 176.118 176.000 0.186 0.000 0.997 209 Q CA -0.364 55.490 55.803 0.086 0.000 0.925 209 Q CB 0.636 29.402 28.738 0.047 0.000 1.212 209 Q HN 0.745 nan 8.270 nan 0.000 0.436 210 M N 1.952 121.708 119.600 0.259 0.000 2.466 210 M HA 0.284 4.764 4.480 -0.000 0.000 0.265 210 M C 0.752 177.291 176.300 0.398 0.000 1.122 210 M CA 0.687 56.141 55.300 0.257 0.000 1.157 210 M CB -0.082 32.656 32.600 0.231 0.000 1.352 210 M HN 0.594 nan 8.290 nan 0.000 0.464 211 G N -0.260 108.870 108.800 0.552 0.000 2.708 211 G HA2 0.728 4.688 3.960 -0.000 0.000 0.289 211 G HA3 0.728 4.688 3.960 -0.000 0.000 0.289 211 G C -1.488 173.638 174.900 0.378 0.000 1.416 211 G CA -0.628 44.748 45.100 0.461 0.000 0.829 211 G HN 0.118 nan 8.290 nan 0.000 0.480 212 I N 0.173 120.926 120.570 0.305 0.000 2.509 212 I HA 0.304 4.474 4.170 -0.000 0.000 0.293 212 I C -0.122 176.164 176.117 0.281 0.000 1.020 212 I CA -1.122 60.344 61.300 0.276 0.000 1.088 212 I CB 2.480 40.597 38.000 0.195 0.000 1.267 212 I HN 0.117 nan 8.210 nan 0.000 0.430 213 V N 4.721 124.804 119.914 0.282 0.000 2.425 213 V HA -0.016 4.104 4.120 -0.000 0.000 0.276 213 V C 0.961 177.097 176.094 0.070 0.000 1.017 213 V CA 0.628 63.009 62.300 0.136 0.000 1.062 213 V CB 0.700 32.620 31.823 0.163 0.000 0.997 213 V HN 0.965 nan 8.190 nan 0.000 0.476 214 S N 3.891 119.565 115.700 -0.042 0.000 2.510 214 S HA 0.397 4.867 4.470 -0.000 0.000 0.230 214 S C 0.818 175.417 174.600 -0.000 0.000 1.066 214 S CA 0.573 58.825 58.200 0.087 0.000 0.941 214 S CB 0.337 63.573 63.200 0.060 0.000 0.829 214 S HN 0.965 nan 8.310 nan 0.000 0.530 215 A N 1.131 123.841 122.820 -0.183 0.000 2.876 215 A HA 0.649 4.969 4.320 -0.000 0.000 0.309 215 A C 0.224 177.573 177.584 -0.390 0.000 1.168 215 A CA -0.182 51.692 52.037 -0.272 0.000 0.762 215 A CB 0.143 18.962 19.000 -0.303 0.000 1.262 215 A HN 0.513 nan 8.150 nan 0.000 0.435 216 G N 1.313 109.958 108.800 -0.259 0.000 2.287 216 G HA2 0.520 4.480 3.960 -0.000 0.000 0.235 216 G HA3 0.520 4.480 3.960 -0.000 0.000 0.235 216 G C 0.716 175.478 174.900 -0.229 0.000 1.258 216 G CA 0.422 45.396 45.100 -0.211 0.000 0.884 216 G HN 1.571 nan 8.290 nan 0.000 0.518 225 Y N -0.214 120.092 120.300 0.011 0.000 2.576 225 Y HA 0.602 5.152 4.550 -0.000 0.000 0.346 225 Y C 0.588 176.429 175.900 -0.098 0.000 1.018 225 Y CA -0.664 57.461 58.100 0.042 0.000 1.050 225 Y CB 2.308 40.860 38.460 0.152 0.000 1.280 225 Y HN 0.869 nan 8.280 nan 0.000 0.474 226 G N 1.098 109.964 108.800 0.112 0.000 2.444 226 G HA2 0.485 4.445 3.960 -0.000 0.000 0.268 226 G HA3 0.485 4.445 3.960 -0.000 0.000 0.268 226 G C -1.192 173.624 174.900 -0.141 0.000 1.203 226 G CA -0.465 44.514 45.100 -0.202 0.000 0.835 226 G HN 0.467 nan 8.290 nan 0.000 0.543 227 F N 0.554 120.225 119.950 -0.466 0.000 2.421 227 F HA 0.464 4.991 4.527 -0.000 0.000 0.337 227 F C -0.468 174.874 175.800 -0.764 0.000 1.105 227 F CA -0.857 56.883 58.000 -0.435 0.000 1.049 227 F CB 1.857 40.720 39.000 -0.228 0.000 1.139 227 F HN 0.298 nan 8.300 nan 0.000 0.479 228 Y N -0.038 120.050 120.300 -0.355 0.000 2.536 228 Y HA 0.325 4.875 4.550 -0.000 0.000 0.347 228 Y C 0.174 175.826 175.900 -0.412 0.000 1.000 228 Y CA -1.280 56.521 58.100 -0.498 0.000 1.051 228 Y CB 1.761 39.633 38.460 -0.979 0.000 1.259 228 Y HN 0.389 nan 8.280 nan 0.000 0.468 229 T N 2.081 116.641 114.554 0.010 0.000 2.851 229 T HA -0.012 4.337 4.350 -0.000 0.000 0.298 229 T C -0.252 174.603 174.700 0.257 0.000 0.977 229 T CA -0.243 61.922 62.100 0.109 0.000 1.126 229 T CB -0.106 68.839 68.868 0.129 0.000 0.916 229 T HN 0.476 nan 8.240 nan 0.000 0.529 230 H N 4.425 123.648 119.070 0.254 0.000 3.157 230 H HA 0.129 4.685 4.556 -0.000 0.000 0.260 230 H C 1.025 176.519 175.328 0.276 0.000 1.232 230 H CA -0.416 55.868 56.048 0.392 0.000 1.488 230 H CB -0.028 29.916 29.762 0.303 0.000 1.548 230 H HN 0.393 nan 8.280 nan 0.000 0.487 231 V N 6.099 126.229 119.914 0.361 0.000 2.332 231 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 231 V C 2.197 178.502 176.094 0.352 0.000 1.055 231 V CA 1.986 64.478 62.300 0.319 0.000 1.038 231 V CB -0.906 31.078 31.823 0.267 0.000 0.651 231 V HN 0.596 nan 8.190 nan 0.000 0.450 232 F N 1.368 121.495 119.950 0.295 0.000 2.113 232 F HA -0.128 4.399 4.527 -0.000 0.000 0.297 232 F C 2.494 178.448 175.800 0.256 0.000 1.103 232 F CA 1.835 59.988 58.000 0.255 0.000 1.248 232 F CB -0.380 38.764 39.000 0.240 0.000 0.999 232 F HN -0.044 nan 8.300 nan 0.000 0.475 233 R N 0.578 121.228 120.500 0.250 0.000 2.154 233 R HA -0.123 4.216 4.340 -0.000 0.000 0.248 233 R C 1.413 177.648 176.300 -0.108 0.000 1.155 233 R CA 1.764 57.772 56.100 -0.152 0.000 0.979 233 R CB -0.708 29.450 30.300 -0.236 0.000 0.869 233 R HN 0.486 nan 8.270 nan 0.000 0.452 234 L N -0.451 120.796 121.223 0.039 0.000 2.910 234 L HA 0.234 4.574 4.340 -0.000 0.000 0.252 234 L C 1.569 178.539 176.870 0.166 0.000 1.195 234 L CA -0.195 54.721 54.840 0.127 0.000 1.003 234 L CB 0.219 42.392 42.059 0.190 0.000 1.328 234 L HN 0.072 nan 8.230 nan 0.000 0.540 235 K N 1.128 121.533 120.400 0.008 0.000 2.097 235 K HA -0.176 4.143 4.320 -0.000 0.000 0.206 235 K C 1.777 178.376 176.600 -0.001 0.000 1.049 235 K CA 1.396 57.692 56.287 0.014 0.000 0.933 235 K CB 0.221 32.701 32.500 -0.033 0.000 0.717 235 K HN 0.243 nan 8.250 nan 0.000 0.442 236 K N -0.409 119.974 120.400 -0.029 0.000 2.044 236 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 236 K C 1.886 178.508 176.600 0.037 0.000 1.049 236 K CA 1.930 58.211 56.287 -0.010 0.000 0.927 236 K CB -0.449 32.046 32.500 -0.009 0.000 0.713 236 K HN 0.323 nan 8.250 nan 0.000 0.443 237 W N 2.075 123.342 121.300 -0.056 0.000 2.355 237 W HA -0.106 4.554 4.660 -0.000 0.000 0.309 237 W C 1.627 178.077 176.519 -0.114 0.000 1.206 237 W CA 1.253 58.556 57.345 -0.069 0.000 1.284 237 W CB -0.263 29.196 29.460 -0.002 0.000 1.145 237 W HN -0.081 nan 8.180 nan 0.000 0.502 238 I N 0.744 121.238 120.570 -0.127 0.000 2.118 238 I HA -0.441 3.729 4.170 -0.000 0.000 0.241 238 I C 2.564 178.372 176.117 -0.516 0.000 1.070 238 I CA 2.081 63.140 61.300 -0.401 0.000 1.327 238 I CB -0.946 36.986 38.000 -0.115 0.000 1.034 238 I HN 0.146 nan 8.210 nan 0.000 0.405 239 Q N 0.695 120.308 119.800 -0.313 0.000 2.020 239 Q HA -0.273 4.066 4.340 -0.000 0.000 0.202 239 Q C 2.270 178.073 176.000 -0.329 0.000 0.982 239 Q CA 1.616 57.250 55.803 -0.281 0.000 0.838 239 Q CB -0.372 28.274 28.738 -0.153 0.000 0.899 239 Q HN 0.398 nan 8.270 nan 0.000 0.423 240 K N 0.668 120.888 120.400 -0.301 0.000 2.107 240 K HA -0.233 4.087 4.320 -0.000 0.000 0.211 240 K C 1.926 178.289 176.600 -0.396 0.000 1.049 240 K CA 1.774 57.891 56.287 -0.284 0.000 0.927 240 K CB -0.061 32.295 32.500 -0.240 0.000 0.714 240 K HN 0.074 nan 8.250 nan 0.000 0.452 241 V N 1.303 120.822 119.914 -0.658 0.000 2.453 241 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 241 V C 2.318 178.016 176.094 -0.658 0.000 1.048 241 V CA 1.118 62.951 62.300 -0.777 0.000 1.049 241 V CB -0.324 30.778 31.823 -1.201 0.000 0.672 241 V HN 0.286 nan 8.190 nan 0.000 0.457 242 I N 0.682 120.836 120.570 -0.694 0.000 2.163 242 I HA -0.179 3.991 4.170 -0.000 0.000 0.240 242 I C 2.281 178.285 176.117 -0.188 0.000 1.081 242 I CA 1.643 62.598 61.300 -0.575 0.000 1.353 242 I CB -1.443 36.220 38.000 -0.561 0.000 1.054 242 I HN 0.318 nan 8.210 nan 0.000 0.407 243 D N 0.366 120.665 120.400 -0.169 0.000 2.221 243 D HA -0.230 4.410 4.640 -0.000 0.000 0.204 243 D C 2.136 178.431 176.300 -0.009 0.000 0.982 243 D CA 0.938 54.901 54.000 -0.062 0.000 0.857 243 D CB -0.267 40.488 40.800 -0.074 0.000 0.934 243 D HN 0.330 nan 8.370 nan 0.000 0.475 244 Q N -1.054 118.718 119.800 -0.047 0.000 2.369 244 Q HA 0.117 4.457 4.340 -0.000 0.000 0.206 244 Q C 0.083 176.184 176.000 0.168 0.000 0.963 244 Q CA 0.499 56.305 55.803 0.005 0.000 0.894 244 Q CB 0.266 28.957 28.738 -0.078 0.000 0.965 244 Q HN 0.368 nan 8.270 nan 0.000 0.475 245 F N 0.000 119.968 119.950 0.030 0.000 2.286 245 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 245 F CA 0.000 58.093 58.000 0.155 0.000 1.383 245 F CB 0.000 39.138 39.000 0.230 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574