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 2fpc_1_A DATA FIRST_RESID 32 DATA SEQUENCE KEILIEAPSY APNSFTFDST NKGFYTSVQD GRVIKYEGPN SGFVDFAYAS DATA SEQUENCE PYWNKAFcEN STDAEKRPLc GRTYDISYNL QNNQLYIVDC YYHLSVVGSE DATA SEQUENCE GGHATQLATS VDGVPFKWLY AVTVDQRTGI VYFTDVSTLY DDRGVQQIMD DATA SEQUENCE TSDKTGRLIK YDPSTKETTL LLKELHVPGG AEVSADSSFV LVAEFLSHQI DATA SEQUENCE VKYWLEGPKK GTAEVLVKIP NPGNIKRNAD GHFWVSSSEE LDGNMHGRVD DATA SEQUENCE PKGIKFDEFG NILEVIPLPP PFAGEHFEQI QEHDGLLYIG TLFHGSVGIL DATA SEQUENCE VY 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 32 K HA 0.000 nan 4.320 nan 0.000 0.191 32 K C 0.000 176.575 176.600 -0.042 0.000 0.988 32 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 32 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 33 E N 5.973 126.149 120.200 -0.040 0.000 2.272 33 E HA 0.436 4.786 4.350 0.000 0.000 0.269 33 E C -1.177 175.392 176.600 -0.051 0.000 0.877 33 E CA -0.817 55.552 56.400 -0.051 0.000 0.755 33 E CB 1.410 31.096 29.700 -0.023 0.000 1.192 33 E HN 0.535 nan 8.360 nan 0.000 0.422 34 I N 4.408 124.932 120.570 -0.076 0.000 2.460 34 I HA 0.375 4.545 4.170 0.000 0.000 0.298 34 I C -0.533 175.552 176.117 -0.052 0.000 0.989 34 I CA -0.969 60.290 61.300 -0.069 0.000 1.173 34 I CB 1.444 39.384 38.000 -0.101 0.000 1.338 34 I HN 0.425 nan 8.210 nan 0.000 0.456 35 L N 6.650 127.857 121.223 -0.027 0.000 2.406 35 L HA 0.470 4.810 4.340 0.000 0.000 0.270 35 L C -0.975 175.902 176.870 0.012 0.000 0.982 35 L CA -0.588 54.248 54.840 -0.007 0.000 0.843 35 L CB 1.842 43.888 42.059 -0.023 0.000 1.225 35 L HN 0.399 nan 8.230 nan 0.000 0.412 36 I N 2.845 123.434 120.570 0.032 0.000 2.330 36 I HA 0.215 4.386 4.170 0.000 0.000 0.286 36 I C 0.526 176.711 176.117 0.114 0.000 1.025 36 I CA -0.330 61.010 61.300 0.067 0.000 1.197 36 I CB 1.259 39.276 38.000 0.028 0.000 1.358 36 I HN 0.696 nan 8.210 nan 0.000 0.467 37 E N 4.655 124.915 120.200 0.101 0.000 2.480 37 E HA 0.294 4.644 4.350 0.000 0.000 0.258 37 E C -0.510 176.124 176.600 0.056 0.000 0.984 37 E CA -0.058 56.387 56.400 0.075 0.000 0.930 37 E CB 0.871 30.619 29.700 0.080 0.000 0.936 37 E HN 0.756 nan 8.360 nan 0.000 0.466 38 A N 5.761 128.516 122.820 -0.109 0.000 2.322 38 A HA 0.657 4.978 4.320 0.000 0.000 0.327 38 A C -2.355 175.061 177.584 -0.280 0.000 1.134 38 A CA -1.428 50.316 52.037 -0.489 0.000 0.831 38 A CB 1.020 19.555 19.000 -0.776 0.000 1.288 38 A HN 0.587 nan 8.150 nan 0.000 0.472 39 P HA 0.216 nan 4.420 nan 0.000 0.275 39 P C 0.770 178.024 177.300 -0.077 0.000 1.270 39 P CA 0.740 63.774 63.100 -0.109 0.000 0.791 39 P CB 0.626 32.287 31.700 -0.066 0.000 1.089 40 S N -0.999 114.708 115.700 0.012 0.000 3.927 40 S HA -0.268 4.202 4.470 0.000 0.000 0.618 40 S C -0.323 174.357 174.600 0.133 0.000 2.201 40 S CA 1.475 59.711 58.200 0.060 0.000 4.160 40 S CB -1.597 61.633 63.200 0.049 0.000 0.266 40 S HN 0.768 nan 8.310 nan 0.000 0.760 41 Y N -0.552 119.711 120.300 -0.062 0.000 2.656 41 Y HA 0.490 5.040 4.550 0.000 0.000 0.334 41 Y C -0.256 175.598 175.900 -0.077 0.000 1.179 41 Y CA 0.496 58.562 58.100 -0.056 0.000 1.050 41 Y CB 1.010 39.440 38.460 -0.051 0.000 1.308 41 Y HN 1.936 nan 8.280 nan 0.000 0.456 42 A N 2.915 125.407 122.820 -0.546 0.000 2.475 42 A HA -0.114 4.207 4.320 0.000 0.000 0.295 42 A C -2.882 174.559 177.584 -0.237 0.000 1.457 42 A CA 0.262 52.050 52.037 -0.414 0.000 0.734 42 A CB -2.046 16.797 19.000 -0.262 0.000 1.118 42 A HN 0.330 nan 8.150 nan 0.000 0.400 43 P HA 0.174 nan 4.420 nan 0.000 0.275 43 P C 0.458 177.588 177.300 -0.284 0.000 1.276 43 P CA 0.071 63.050 63.100 -0.202 0.000 0.782 43 P CB 0.482 32.158 31.700 -0.040 0.000 0.851 44 N N 1.500 119.979 118.700 -0.368 0.000 2.197 44 N HA 0.004 4.744 4.740 0.000 0.000 0.201 44 N C -0.116 175.132 175.510 -0.437 0.000 1.148 44 N CA -0.134 52.727 53.050 -0.314 0.000 0.883 44 N CB 0.283 38.630 38.487 -0.233 0.000 1.012 44 N HN 0.323 nan 8.380 nan 0.000 0.507 45 S N -0.865 114.445 115.700 -0.651 0.000 2.661 45 S HA 0.804 5.274 4.470 0.000 0.000 0.285 45 S C -1.225 172.763 174.600 -1.020 0.000 1.138 45 S CA -0.764 57.050 58.200 -0.643 0.000 0.855 45 S CB 1.368 64.387 63.200 -0.302 0.000 1.136 45 S HN -0.001 nan 8.310 nan 0.000 0.484 46 F N -0.422 119.464 119.950 -0.107 0.000 2.613 46 F HA 0.846 5.373 4.527 0.000 0.000 0.314 46 F C 0.408 176.034 175.800 -0.290 0.000 1.075 46 F CA -0.521 57.328 58.000 -0.253 0.000 0.945 46 F CB 2.352 41.069 39.000 -0.473 0.000 1.310 46 F HN 0.798 nan 8.300 nan 0.000 0.467 47 T N 0.960 115.358 114.554 -0.260 0.000 2.821 47 T HA 0.733 5.083 4.350 0.000 0.000 0.306 47 T C -1.946 172.410 174.700 -0.573 0.000 1.313 47 T CA -0.632 61.310 62.100 -0.263 0.000 1.012 47 T CB 0.920 69.763 68.868 -0.042 0.000 1.298 47 T HN 0.321 nan 8.240 nan 0.000 0.502 48 F N 1.839 121.744 119.950 -0.075 0.000 2.577 48 F HA 0.548 5.075 4.527 0.000 0.000 0.318 48 F C 0.190 175.823 175.800 -0.279 0.000 1.065 48 F CA -0.887 57.017 58.000 -0.161 0.000 0.929 48 F CB 1.743 40.451 39.000 -0.487 0.000 1.237 48 F HN 0.601 nan 8.300 nan 0.000 0.468 49 D N -1.004 119.295 120.400 -0.169 0.000 2.494 49 D HA 0.296 4.936 4.640 0.000 0.000 0.259 49 D C 0.800 176.999 176.300 -0.168 0.000 1.109 49 D CA -0.498 53.131 54.000 -0.618 0.000 1.040 49 D CB 0.695 40.987 40.800 -0.846 0.000 1.175 49 D HN 0.385 nan 8.370 nan 0.000 0.584 50 S N -1.327 114.308 115.700 -0.108 0.000 2.383 50 S HA -0.200 4.270 4.470 0.000 0.000 0.227 50 S C 1.922 176.533 174.600 0.018 0.000 1.026 50 S CA 1.366 59.581 58.200 0.026 0.000 0.981 50 S CB -1.131 62.116 63.200 0.077 0.000 0.818 50 S HN 0.635 nan 8.310 nan 0.000 0.472 51 T N 2.260 116.807 114.554 -0.011 0.000 2.760 51 T HA -0.192 4.158 4.350 0.000 0.000 0.269 51 T C 0.814 175.520 174.700 0.011 0.000 1.047 51 T CA 1.559 63.653 62.100 -0.010 0.000 1.139 51 T CB -1.254 67.589 68.868 -0.041 0.000 0.855 51 T HN 0.638 nan 8.240 nan 0.000 0.471 52 N N 0.602 119.323 118.700 0.035 0.000 2.686 52 N HA -0.193 4.548 4.740 0.000 0.000 0.261 52 N C -0.754 174.822 175.510 0.110 0.000 1.001 52 N CA 0.986 54.109 53.050 0.121 0.000 0.764 52 N CB -1.137 37.431 38.487 0.134 0.000 0.898 52 N HN 0.620 nan 8.380 nan 0.000 0.544 53 K N 0.385 120.818 120.400 0.054 0.000 2.565 53 K HA 0.590 4.910 4.320 0.000 0.000 0.251 53 K C 0.372 176.923 176.600 -0.083 0.000 0.956 53 K CA 0.035 56.325 56.287 0.005 0.000 0.809 53 K CB 0.851 33.318 32.500 -0.055 0.000 1.267 53 K HN 0.521 nan 8.250 nan 0.000 0.438 54 G N 2.170 110.932 108.800 -0.063 0.000 2.645 54 G HA2 -0.138 3.822 3.960 0.000 0.000 0.239 54 G HA3 -0.138 3.822 3.960 0.000 0.000 0.239 54 G C -0.846 174.059 174.900 0.009 0.000 1.331 54 G CA 0.191 45.166 45.100 -0.209 0.000 0.890 54 G HN 1.203 nan 8.290 nan 0.000 0.572 55 F N -3.692 116.121 119.950 -0.229 0.000 2.773 55 F HA 0.757 5.285 4.527 0.000 0.000 0.314 55 F C -1.162 174.368 175.800 -0.451 0.000 1.160 55 F CA -2.297 55.463 58.000 -0.401 0.000 0.920 55 F CB 0.607 39.287 39.000 -0.533 0.000 1.323 55 F HN 0.684 nan 8.300 nan 0.000 0.457 56 Y N -0.128 120.109 120.300 -0.104 0.000 2.468 56 Y HA 0.698 5.249 4.550 0.000 0.000 0.342 56 Y C 0.194 176.177 175.900 0.139 0.000 1.021 56 Y CA -0.872 57.186 58.100 -0.070 0.000 1.079 56 Y CB 2.327 40.670 38.460 -0.195 0.000 1.226 56 Y HN 0.895 nan 8.280 nan 0.000 0.460 57 T N 1.279 115.989 114.554 0.260 0.000 2.923 57 T HA 0.498 4.848 4.350 0.000 0.000 0.311 57 T C -1.388 173.280 174.700 -0.052 0.000 1.183 57 T CA -0.866 61.282 62.100 0.081 0.000 1.020 57 T CB 0.773 69.821 68.868 0.300 0.000 1.165 57 T HN 0.640 nan 8.240 nan 0.000 0.482 58 S N 2.573 118.156 115.700 -0.194 0.000 2.437 58 S HA 0.797 5.267 4.470 0.000 0.000 0.305 58 S C 0.106 174.582 174.600 -0.208 0.000 1.109 58 S CA -0.585 57.509 58.200 -0.176 0.000 1.099 58 S CB 0.850 63.941 63.200 -0.182 0.000 1.004 58 S HN 0.986 nan 8.310 nan 0.000 0.475 59 V N 0.971 120.794 119.914 -0.153 0.000 3.166 59 V HA 0.585 4.705 4.120 0.000 0.000 0.317 59 V C 1.387 177.430 176.094 -0.084 0.000 1.136 59 V CA -0.937 61.285 62.300 -0.129 0.000 1.035 59 V CB 1.155 32.916 31.823 -0.102 0.000 1.110 59 V HN 0.784 nan 8.190 nan 0.000 0.450 60 Q N 1.737 121.516 119.800 -0.034 0.000 2.096 60 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 60 Q C 1.445 177.477 176.000 0.053 0.000 0.982 60 Q CA 2.547 58.353 55.803 0.005 0.000 0.850 60 Q CB -0.599 28.184 28.738 0.074 0.000 0.901 60 Q HN 1.066 nan 8.270 nan 0.000 0.422 61 D N -2.128 118.336 120.400 0.106 0.000 2.338 61 D HA 0.097 4.737 4.640 0.000 0.000 0.239 61 D C 1.022 177.561 176.300 0.399 0.000 1.095 61 D CA 0.829 54.959 54.000 0.217 0.000 0.888 61 D CB -0.214 40.751 40.800 0.275 0.000 0.899 61 D HN 0.401 nan 8.370 nan 0.000 0.525 62 G N -0.174 108.756 108.800 0.216 0.000 2.232 62 G HA2 -0.290 3.670 3.960 0.000 0.000 0.226 62 G HA3 -0.290 3.670 3.960 0.000 0.000 0.226 62 G C 0.436 175.309 174.900 -0.044 0.000 0.996 62 G CA -0.188 45.042 45.100 0.217 0.000 0.626 62 G HN 0.453 nan 8.290 nan 0.000 0.509 63 R N -0.025 120.363 120.500 -0.186 0.000 2.641 63 R HA 0.470 4.811 4.340 0.000 0.000 0.269 63 R C -0.150 176.011 176.300 -0.233 0.000 1.074 63 R CA -0.064 55.803 56.100 -0.389 0.000 1.133 63 R CB 1.245 31.308 30.300 -0.394 0.000 1.029 63 R HN 0.072 nan 8.270 nan 0.000 0.488 64 V N 5.648 125.403 119.914 -0.265 0.000 2.328 64 V HA 0.275 4.395 4.120 0.000 0.000 0.278 64 V C 0.357 176.416 176.094 -0.059 0.000 1.021 64 V CA -0.430 61.806 62.300 -0.108 0.000 0.838 64 V CB 0.745 32.546 31.823 -0.036 0.000 0.999 64 V HN 0.560 nan 8.190 nan 0.000 0.447 65 I N 2.013 122.580 120.570 -0.006 0.000 2.822 65 I HA 0.734 4.904 4.170 0.000 0.000 0.312 65 I C -0.403 175.747 176.117 0.054 0.000 1.011 65 I CA -1.045 60.276 61.300 0.036 0.000 1.105 65 I CB 1.806 39.829 38.000 0.039 0.000 1.291 65 I HN 0.500 nan 8.210 nan 0.000 0.474 66 K N 2.994 123.372 120.400 -0.037 0.000 2.450 66 K HA 0.297 4.617 4.320 0.000 0.000 0.257 66 K C -1.521 174.831 176.600 -0.414 0.000 0.953 66 K CA -0.630 55.418 56.287 -0.397 0.000 0.844 66 K CB 1.062 33.185 32.500 -0.628 0.000 1.103 66 K HN 0.593 nan 8.250 nan 0.000 0.429 67 Y N 3.637 123.368 120.300 -0.950 0.000 2.402 67 Y HA 0.077 4.627 4.550 0.000 0.000 0.333 67 Y C 0.264 175.603 175.900 -0.935 0.000 1.076 67 Y CA 0.145 57.371 58.100 -1.456 0.000 1.299 67 Y CB 1.049 38.173 38.460 -2.227 0.000 1.197 67 Y HN 0.715 nan 8.280 nan 0.000 0.517 68 E N 4.294 123.790 120.200 -1.175 0.000 2.481 68 E HA 0.307 4.657 4.350 0.000 0.000 0.198 68 E C 0.739 176.768 176.600 -0.952 0.000 1.027 68 E CA 0.476 56.365 56.400 -0.851 0.000 0.900 68 E CB 0.169 29.555 29.700 -0.522 0.000 0.993 68 E HN 0.928 nan 8.360 nan 0.000 0.482 69 G N 2.006 109.725 108.800 -1.803 0.000 2.541 69 G HA2 -0.178 3.783 3.960 0.000 0.000 0.686 69 G HA3 -0.178 3.783 3.960 0.000 0.000 0.686 69 G C -2.548 171.992 174.900 -0.601 0.000 1.286 69 G CA -0.726 43.733 45.100 -1.068 0.000 0.894 69 G HN -0.164 nan 8.290 nan 0.000 0.575 70 P HA -0.105 nan 4.420 nan 0.000 0.216 70 P C 1.987 179.268 177.300 -0.032 0.000 1.153 70 P CA 1.748 64.872 63.100 0.040 0.000 0.848 70 P CB -0.218 31.512 31.700 0.050 0.000 0.787 71 N N -0.545 118.104 118.700 -0.083 0.000 2.103 71 N HA -0.202 4.538 4.740 0.000 0.000 0.200 71 N C 1.391 176.840 175.510 -0.101 0.000 1.016 71 N CA 2.088 55.084 53.050 -0.090 0.000 0.890 71 N CB -1.273 37.145 38.487 -0.116 0.000 1.075 71 N HN 0.072 nan 8.380 nan 0.000 0.506 72 S N -0.627 114.963 115.700 -0.184 0.000 2.540 72 S HA 0.362 4.832 4.470 0.000 0.000 0.222 72 S C 0.957 175.460 174.600 -0.161 0.000 1.008 72 S CA 0.325 58.423 58.200 -0.169 0.000 0.939 72 S CB 0.261 63.329 63.200 -0.219 0.000 0.865 72 S HN 0.908 nan 8.310 nan 0.000 0.499 73 G N 1.697 110.381 108.800 -0.195 0.000 2.591 73 G HA2 -0.285 3.675 3.960 0.000 0.000 0.278 73 G HA3 -0.285 3.675 3.960 0.000 0.000 0.278 73 G C -0.265 174.497 174.900 -0.231 0.000 1.293 73 G CA -0.085 44.970 45.100 -0.075 0.000 0.930 73 G HN 0.356 nan 8.290 nan 0.000 0.562 74 F N -0.086 119.908 119.950 0.073 0.000 2.378 74 F HA 0.557 5.084 4.527 0.000 0.000 0.319 74 F C 1.110 176.879 175.800 -0.052 0.000 1.155 74 F CA 0.455 58.454 58.000 -0.002 0.000 1.157 74 F CB 1.600 40.617 39.000 0.030 0.000 1.252 74 F HN 0.722 nan 8.300 nan 0.000 0.550 75 V N -1.551 118.424 119.914 0.102 0.000 3.048 75 V HA 0.454 4.574 4.120 0.000 0.000 0.303 75 V C -1.121 174.994 176.094 0.035 0.000 1.214 75 V CA -1.298 61.030 62.300 0.046 0.000 0.984 75 V CB 1.537 33.350 31.823 -0.016 0.000 1.054 75 V HN 0.537 nan 8.190 nan 0.000 0.430 76 D N 1.424 121.832 120.400 0.012 0.000 2.478 76 D HA 0.298 4.939 4.640 0.000 0.000 0.234 76 D C -0.129 176.141 176.300 -0.049 0.000 1.154 76 D CA 0.661 54.612 54.000 -0.081 0.000 0.874 76 D CB 0.990 41.737 40.800 -0.088 0.000 1.198 76 D HN 0.706 nan 8.370 nan 0.000 0.455 77 F N 0.890 120.639 119.950 -0.336 0.000 2.347 77 F HA 0.493 5.021 4.527 0.000 0.000 0.266 77 F C -0.221 175.281 175.800 -0.495 0.000 0.884 77 F CA 0.471 58.308 58.000 -0.272 0.000 1.123 77 F CB 0.039 39.004 39.000 -0.059 0.000 1.098 77 F HN 0.387 nan 8.300 nan 0.000 0.803 78 A N -0.848 121.510 122.820 -0.770 0.000 2.569 78 A HA 0.723 5.043 4.320 0.000 0.000 0.290 78 A C -2.258 174.655 177.584 -1.118 0.000 1.136 78 A CA -0.402 51.040 52.037 -0.993 0.000 0.710 78 A CB 0.749 19.366 19.000 -0.640 0.000 1.303 78 A HN 0.246 nan 8.150 nan 0.000 0.413 79 Y N -0.759 119.289 120.300 -0.419 0.000 2.361 79 Y HA 0.547 5.097 4.550 0.000 0.000 0.328 79 Y C 0.941 176.722 175.900 -0.198 0.000 1.044 79 Y CA -0.184 57.687 58.100 -0.383 0.000 1.085 79 Y CB 1.924 40.089 38.460 -0.491 0.000 1.194 79 Y HN 0.811 nan 8.280 nan 0.000 0.438 80 A N 1.502 124.318 122.820 -0.007 0.000 1.969 80 A HA -0.060 4.260 4.320 0.000 0.000 0.218 80 A C 1.273 178.784 177.584 -0.121 0.000 1.169 80 A CA 1.317 53.353 52.037 -0.002 0.000 0.635 80 A CB -0.236 18.816 19.000 0.087 0.000 0.810 80 A HN 0.507 nan 8.150 nan 0.000 0.445 81 S N 0.154 115.707 115.700 -0.244 0.000 2.489 81 S HA 0.383 4.854 4.470 0.000 0.000 0.277 81 S C -1.518 172.911 174.600 -0.285 0.000 1.230 81 S CA -1.538 56.230 58.200 -0.721 0.000 1.053 81 S CB 1.036 63.828 63.200 -0.679 0.000 0.955 81 S HN 0.218 nan 8.310 nan 0.000 0.488 82 P HA -0.043 nan 4.420 nan 0.000 0.231 82 P C -0.007 176.914 177.300 -0.631 0.000 1.158 82 P CA 0.903 63.610 63.100 -0.655 0.000 0.763 82 P CB -0.091 31.094 31.700 -0.860 0.000 0.805 83 Y N -3.463 116.759 120.300 -0.130 0.000 2.442 83 Y HA 0.249 4.799 4.550 0.000 0.000 0.250 83 Y C 1.220 177.117 175.900 -0.006 0.000 1.113 83 Y CA -1.629 56.416 58.100 -0.092 0.000 1.273 83 Y CB -0.936 37.482 38.460 -0.070 0.000 1.138 83 Y HN -0.116 nan 8.280 nan 0.000 0.522 84 W N 3.345 124.663 121.300 0.031 0.000 2.314 84 W HA 0.134 4.794 4.660 0.000 0.000 0.339 84 W C -0.247 176.227 176.519 -0.074 0.000 1.293 84 W CA 0.975 58.306 57.345 -0.023 0.000 1.288 84 W CB 0.161 29.519 29.460 -0.171 0.000 1.186 84 W HN 0.009 nan 8.180 nan 0.000 0.566 85 N N 3.893 122.194 118.700 -0.665 0.000 2.405 85 N HA 0.044 4.784 4.740 0.000 0.000 0.274 85 N C 0.475 175.439 175.510 -0.911 0.000 1.170 85 N CA -0.838 51.907 53.050 -0.509 0.000 0.848 85 N CB 2.077 40.439 38.487 -0.208 0.000 1.629 85 N HN 0.462 nan 8.380 nan 0.000 0.481 86 K N 1.182 121.293 120.400 -0.481 0.000 2.009 86 K HA -0.110 4.210 4.320 0.000 0.000 0.210 86 K C 1.704 178.136 176.600 -0.279 0.000 1.049 86 K CA 1.928 58.009 56.287 -0.343 0.000 0.929 86 K CB -0.137 32.360 32.500 -0.006 0.000 0.714 86 K HN 0.609 nan 8.250 nan 0.000 0.440 87 A N 0.127 122.850 122.820 -0.163 0.000 1.930 87 A HA -0.119 4.201 4.320 0.000 0.000 0.217 87 A C 1.951 179.490 177.584 -0.076 0.000 1.175 87 A CA 1.144 53.128 52.037 -0.088 0.000 0.627 87 A CB -0.600 18.375 19.000 -0.042 0.000 0.815 87 A HN 0.519 nan 8.150 nan 0.000 0.443 88 F N -0.692 119.094 119.950 -0.274 0.000 2.335 88 F HA -0.039 4.488 4.527 0.000 0.000 0.296 88 F C 2.132 177.744 175.800 -0.314 0.000 1.091 88 F CA 1.267 59.114 58.000 -0.255 0.000 1.399 88 F CB -0.068 38.785 39.000 -0.244 0.000 1.067 88 F HN 0.281 nan 8.300 nan 0.000 0.520 89 c N -0.526 117.769 118.600 -0.508 0.000 2.480 89 c HA 0.087 4.657 4.570 0.000 0.000 0.304 89 c C 1.037 174.924 174.090 -0.339 0.000 1.399 89 c CA -0.334 55.611 56.329 -0.642 0.000 1.900 89 c CB -0.781 40.916 42.510 -1.354 0.000 2.194 89 c HN 0.308 nan 8.230 nan 0.000 0.550 90 E N 1.705 121.722 120.200 -0.305 0.000 2.529 90 E HA -0.089 4.261 4.350 0.000 0.000 0.259 90 E C -0.037 176.587 176.600 0.039 0.000 0.966 90 E CA 0.503 56.972 56.400 0.116 0.000 0.937 90 E CB -0.053 29.759 29.700 0.186 0.000 0.923 90 E HN 0.588 nan 8.360 nan 0.000 0.468 91 N N 1.265 120.025 118.700 0.100 0.000 2.713 91 N HA -0.278 4.463 4.740 0.000 0.000 0.251 91 N C -0.397 175.097 175.510 -0.026 0.000 1.117 91 N CA 0.691 53.764 53.050 0.038 0.000 0.770 91 N CB -0.939 37.561 38.487 0.022 0.000 1.137 91 N HN 0.442 nan 8.380 nan 0.000 0.566 92 S N -0.137 115.528 115.700 -0.059 0.000 2.568 92 S HA 0.236 4.707 4.470 0.000 0.000 0.282 92 S C 1.233 175.779 174.600 -0.090 0.000 1.338 92 S CA 0.716 58.840 58.200 -0.128 0.000 1.045 92 S CB 0.797 63.873 63.200 -0.208 0.000 0.873 92 S HN 0.316 nan 8.310 nan 0.000 0.516 93 T N -0.056 114.428 114.554 -0.116 0.000 3.111 93 T HA 0.267 4.617 4.350 0.000 0.000 0.284 93 T C -0.631 174.009 174.700 -0.099 0.000 0.983 93 T CA -0.575 61.463 62.100 -0.103 0.000 0.900 93 T CB -0.162 68.620 68.868 -0.143 0.000 1.132 93 T HN 0.517 nan 8.240 nan 0.000 0.531 94 D N 2.126 122.451 120.400 -0.125 0.000 2.383 94 D HA 0.497 5.138 4.640 0.000 0.000 0.252 94 D C 1.203 177.443 176.300 -0.099 0.000 1.166 94 D CA -0.088 53.843 54.000 -0.114 0.000 0.879 94 D CB 1.517 42.226 40.800 -0.152 0.000 1.164 94 D HN 0.305 nan 8.370 nan 0.000 0.462 95 A N 3.047 125.829 122.820 -0.063 0.000 2.067 95 A HA -0.112 4.208 4.320 0.000 0.000 0.217 95 A C 1.449 178.989 177.584 -0.073 0.000 1.156 95 A CA 0.697 52.704 52.037 -0.050 0.000 0.683 95 A CB -0.098 18.894 19.000 -0.014 0.000 0.808 95 A HN 0.434 nan 8.150 nan 0.000 0.455 96 E N 0.359 120.522 120.200 -0.062 0.000 2.511 96 E HA 0.013 4.363 4.350 0.000 0.000 0.196 96 E C 1.375 177.947 176.600 -0.046 0.000 1.066 96 E CA 0.582 56.956 56.400 -0.044 0.000 0.871 96 E CB -0.125 29.565 29.700 -0.017 0.000 0.863 96 E HN 0.546 nan 8.360 nan 0.000 0.520 97 K N 0.535 120.871 120.400 -0.106 0.000 2.400 97 K HA 0.122 4.442 4.320 0.000 0.000 0.194 97 K C 1.629 178.174 176.600 -0.090 0.000 1.033 97 K CA 0.114 56.325 56.287 -0.127 0.000 1.021 97 K CB 0.200 32.479 32.500 -0.368 0.000 0.808 97 K HN 0.072 nan 8.250 nan 0.000 0.505 98 R N 0.342 120.717 120.500 -0.208 0.000 2.092 98 R HA -0.066 4.275 4.340 0.000 0.000 0.231 98 R C -1.015 174.947 176.300 -0.563 0.000 1.119 98 R CA 0.826 56.691 56.100 -0.393 0.000 0.970 98 R CB -1.267 28.683 30.300 -0.583 0.000 0.864 98 R HN 0.087 nan 8.270 nan 0.000 0.440 99 P HA -0.181 nan 4.420 nan 0.000 0.216 99 P C 1.195 178.584 177.300 0.149 0.000 1.157 99 P CA 1.442 64.406 63.100 -0.227 0.000 0.880 99 P CB 0.029 31.681 31.700 -0.080 0.000 0.791 100 L N -2.403 118.920 121.223 0.167 0.000 2.202 100 L HA -0.027 4.313 4.340 0.000 0.000 0.205 100 L C 2.292 179.360 176.870 0.330 0.000 1.083 100 L CA 0.931 55.937 54.840 0.276 0.000 0.790 100 L CB -0.671 41.432 42.059 0.073 0.000 0.942 100 L HN 0.013 nan 8.230 nan 0.000 0.452 101 c N -0.070 118.684 118.600 0.256 0.000 2.495 101 c HA 0.381 4.951 4.570 0.000 0.000 0.275 101 c C 1.383 175.677 174.090 0.341 0.000 1.392 101 c CA 0.339 56.819 56.329 0.251 0.000 1.766 101 c CB -1.019 41.562 42.510 0.118 0.000 1.933 101 c HN 0.726 nan 8.230 nan 0.000 0.519 102 G N 0.164 109.156 108.800 0.319 0.000 2.757 102 G HA2 0.032 3.992 3.960 0.000 0.000 0.638 102 G HA3 0.032 3.992 3.960 0.000 0.000 0.638 102 G C -0.788 174.320 174.900 0.346 0.000 1.344 102 G CA -0.498 44.865 45.100 0.440 0.000 0.855 102 G HN 0.366 nan 8.290 nan 0.000 0.537 103 R N 0.114 120.880 120.500 0.443 0.000 2.879 103 R HA 0.465 4.805 4.340 0.000 0.000 0.291 103 R C -0.555 175.937 176.300 0.320 0.000 1.246 103 R CA -0.174 56.115 56.100 0.315 0.000 1.083 103 R CB 0.751 31.300 30.300 0.415 0.000 1.274 103 R HN 0.830 nan 8.270 nan 0.000 0.393 104 T N 3.817 118.436 114.554 0.109 0.000 2.889 104 T HA 0.324 4.674 4.350 0.000 0.000 0.291 104 T C 0.609 175.269 174.700 -0.067 0.000 0.995 104 T CA 0.107 62.270 62.100 0.104 0.000 1.092 104 T CB 0.772 69.653 68.868 0.021 0.000 0.954 104 T HN 0.437 nan 8.240 nan 0.000 0.506 105 Y N 0.426 120.720 120.300 -0.011 0.000 2.483 105 Y HA 0.303 4.853 4.550 0.000 0.000 0.258 105 Y C 0.812 176.568 175.900 -0.241 0.000 1.083 105 Y CA -0.383 57.643 58.100 -0.124 0.000 1.283 105 Y CB 0.998 39.408 38.460 -0.083 0.000 1.178 105 Y HN 0.507 nan 8.280 nan 0.000 0.515 106 D N -0.285 120.089 120.400 -0.043 0.000 2.654 106 D HA 0.369 5.009 4.640 0.000 0.000 0.231 106 D C -1.462 174.822 176.300 -0.027 0.000 1.239 106 D CA -0.429 53.526 54.000 -0.075 0.000 0.790 106 D CB 1.934 42.695 40.800 -0.064 0.000 1.480 106 D HN 0.041 nan 8.370 nan 0.000 0.442 107 I N -1.406 119.151 120.570 -0.022 0.000 2.969 107 I HA 0.817 4.988 4.170 0.000 0.000 0.307 107 I C -1.340 174.803 176.117 0.044 0.000 1.149 107 I CA -0.612 60.693 61.300 0.009 0.000 1.008 107 I CB 2.102 40.093 38.000 -0.014 0.000 1.232 107 I HN 0.280 nan 8.210 nan 0.000 0.435 108 S N 2.894 118.643 115.700 0.082 0.000 2.649 108 S HA 0.452 4.922 4.470 0.000 0.000 0.274 108 S C -1.506 173.180 174.600 0.144 0.000 1.176 108 S CA -0.360 57.910 58.200 0.116 0.000 0.988 108 S CB 0.989 64.255 63.200 0.110 0.000 1.071 108 S HN 0.591 nan 8.310 nan 0.000 0.478 109 Y N 4.193 124.499 120.300 0.010 0.000 2.309 109 Y HA 0.443 4.994 4.550 0.000 0.000 0.327 109 Y C 0.527 176.470 175.900 0.073 0.000 1.172 109 Y CA 0.085 58.181 58.100 -0.008 0.000 1.280 109 Y CB 0.745 39.142 38.460 -0.104 0.000 1.234 109 Y HN 0.661 nan 8.280 nan 0.000 0.512 110 N N 5.953 124.575 118.700 -0.130 0.000 2.589 110 N HA 0.107 4.848 4.740 0.000 0.000 0.232 110 N C 0.062 175.609 175.510 0.062 0.000 1.015 110 N CA 0.006 53.066 53.050 0.016 0.000 0.931 110 N CB 0.410 38.928 38.487 0.052 0.000 1.150 110 N HN 0.894 nan 8.380 nan 0.000 0.512 111 L N 1.558 122.907 121.223 0.210 0.000 2.265 111 L HA -0.110 4.230 4.340 0.000 0.000 0.215 111 L C 2.429 179.392 176.870 0.154 0.000 1.117 111 L CA 0.736 55.733 54.840 0.262 0.000 0.782 111 L CB -0.214 41.972 42.059 0.212 0.000 0.914 111 L HN 0.559 nan 8.230 nan 0.000 0.441 112 Q N 1.613 121.472 119.800 0.097 0.000 2.030 112 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 112 Q C 1.128 177.166 176.000 0.063 0.000 0.986 112 Q CA 2.048 57.892 55.803 0.069 0.000 0.843 112 Q CB -0.068 28.699 28.738 0.049 0.000 0.904 112 Q HN 0.788 nan 8.270 nan 0.000 0.420 113 N N -1.463 117.264 118.700 0.045 0.000 2.282 113 N HA 0.058 4.798 4.740 0.000 0.000 0.240 113 N C -0.865 174.642 175.510 -0.005 0.000 1.182 113 N CA -0.084 52.983 53.050 0.028 0.000 0.874 113 N CB 0.010 38.513 38.487 0.027 0.000 1.126 113 N HN 0.071 nan 8.380 nan 0.000 0.516 114 N N 1.514 120.217 118.700 0.005 0.000 2.686 114 N HA -0.184 4.556 4.740 0.000 0.000 0.261 114 N C -1.244 174.069 175.510 -0.329 0.000 1.001 114 N CA 0.866 53.881 53.050 -0.059 0.000 0.764 114 N CB -0.378 38.198 38.487 0.149 0.000 0.898 114 N HN 0.543 nan 8.380 nan 0.000 0.544 115 Q N 0.288 119.776 119.800 -0.519 0.000 2.365 115 Q HA 0.507 4.847 4.340 0.000 0.000 0.269 115 Q C -0.900 174.714 176.000 -0.644 0.000 1.061 115 Q CA -0.938 54.603 55.803 -0.437 0.000 0.816 115 Q CB 2.575 31.173 28.738 -0.233 0.000 1.325 115 Q HN 0.273 nan 8.270 nan 0.000 0.446 116 L N 2.371 123.284 121.223 -0.518 0.000 2.280 116 L HA 0.405 4.745 4.340 0.000 0.000 0.287 116 L C -1.602 175.091 176.870 -0.295 0.000 1.023 116 L CA -0.285 54.349 54.840 -0.344 0.000 0.819 116 L CB 0.485 42.467 42.059 -0.127 0.000 1.212 116 L HN 0.440 nan 8.230 nan 0.000 0.420 117 Y N 5.411 125.624 120.300 -0.146 0.000 2.304 117 Y HA 0.522 5.072 4.550 0.000 0.000 0.328 117 Y C 0.172 176.017 175.900 -0.093 0.000 1.123 117 Y CA 0.070 58.100 58.100 -0.117 0.000 1.218 117 Y CB 1.125 39.524 38.460 -0.102 0.000 1.207 117 Y HN 0.467 nan 8.280 nan 0.000 0.495 118 I N 4.086 124.645 120.570 -0.018 0.000 2.465 118 I HA 0.425 4.596 4.170 0.000 0.000 0.291 118 I C -1.161 174.949 176.117 -0.012 0.000 1.014 118 I CA -1.195 60.095 61.300 -0.017 0.000 1.093 118 I CB 1.828 39.801 38.000 -0.045 0.000 1.267 118 I HN 0.293 nan 8.210 nan 0.000 0.431 119 V N 1.934 121.857 119.914 0.016 0.000 2.444 119 V HA 0.625 4.745 4.120 0.000 0.000 0.294 119 V C -0.959 175.213 176.094 0.130 0.000 1.022 119 V CA -0.400 61.921 62.300 0.035 0.000 0.850 119 V CB 1.753 33.589 31.823 0.021 0.000 0.992 119 V HN 0.765 nan 8.190 nan 0.000 0.426 120 D N 3.107 123.606 120.400 0.164 0.000 2.619 120 D HA 0.219 4.860 4.640 0.000 0.000 0.241 120 D C 0.770 177.195 176.300 0.208 0.000 1.087 120 D CA -0.322 53.831 54.000 0.255 0.000 0.851 120 D CB 2.749 43.705 40.800 0.260 0.000 1.474 120 D HN 0.756 nan 8.370 nan 0.000 0.478 121 C N 3.593 123.048 119.300 0.258 0.000 2.410 121 C HA -0.111 4.349 4.460 0.000 0.000 0.281 121 C C 1.564 176.263 174.990 -0.485 0.000 1.318 121 C CA 0.765 59.713 59.018 -0.117 0.000 1.776 121 C CB -1.271 26.166 27.740 -0.504 0.000 1.942 121 C HN 0.675 nan 8.230 nan 0.000 0.508 122 Y N -2.736 117.523 120.300 -0.069 0.000 2.498 122 Y HA 0.274 4.824 4.550 0.000 0.000 0.259 122 Y C 1.376 176.725 175.900 -0.918 0.000 1.086 122 Y CA 0.409 58.297 58.100 -0.353 0.000 1.287 122 Y CB -0.039 38.371 38.460 -0.083 0.000 1.146 122 Y HN 0.292 nan 8.280 nan 0.000 0.523 123 Y N -0.520 119.678 120.300 -0.171 0.000 2.696 123 Y HA 0.231 4.781 4.550 0.000 0.000 0.260 123 Y C 0.432 176.265 175.900 -0.111 0.000 1.165 123 Y CA -0.974 57.030 58.100 -0.160 0.000 1.189 123 Y CB -0.416 38.065 38.460 0.035 0.000 1.180 123 Y HN 0.054 nan 8.280 nan 0.000 0.538 124 H N -1.116 118.074 119.070 0.201 0.000 1.452 124 H HA -0.302 4.254 4.556 0.000 0.000 0.090 124 H C -0.043 175.325 175.328 0.066 0.000 2.623 124 H CA 0.827 56.989 56.048 0.190 0.000 1.901 124 H CB -0.996 28.972 29.762 0.343 0.000 2.257 124 H HN 0.206 nan 8.280 nan 0.000 0.961 125 L N 2.202 123.506 121.223 0.134 0.000 2.367 125 L HA 0.394 4.735 4.340 0.000 0.000 0.275 125 L C 0.295 177.101 176.870 -0.106 0.000 1.129 125 L CA 0.848 55.584 54.840 -0.173 0.000 0.839 125 L CB 0.518 42.274 42.059 -0.504 0.000 1.133 125 L HN 0.737 nan 8.230 nan 0.000 0.453 126 S N 3.551 119.178 115.700 -0.122 0.000 2.625 126 S HA 0.811 5.281 4.470 0.000 0.000 0.271 126 S C -1.090 173.374 174.600 -0.228 0.000 1.161 126 S CA -0.740 57.380 58.200 -0.133 0.000 0.820 126 S CB 1.477 64.643 63.200 -0.056 0.000 1.137 126 S HN 0.713 nan 8.310 nan 0.000 0.470 127 V N 0.279 120.011 119.914 -0.302 0.000 3.007 127 V HA 0.940 5.060 4.120 0.000 0.000 0.311 127 V C -1.403 174.485 176.094 -0.344 0.000 1.120 127 V CA -0.474 61.518 62.300 -0.514 0.000 0.980 127 V CB 1.893 33.221 31.823 -0.825 0.000 1.033 127 V HN 1.263 nan 8.190 nan 0.000 0.429 128 V N 4.396 124.102 119.914 -0.347 0.000 2.971 128 V HA 0.925 5.046 4.120 0.000 0.000 0.309 128 V C 0.456 176.424 176.094 -0.210 0.000 1.130 128 V CA 0.395 62.545 62.300 -0.249 0.000 0.964 128 V CB 2.140 33.807 31.823 -0.260 0.000 1.029 128 V HN 1.249 nan 8.190 nan 0.000 0.427 129 G N 2.028 110.736 108.800 -0.153 0.000 2.553 129 G HA2 0.332 4.293 3.960 0.000 0.000 0.278 129 G HA3 0.332 4.293 3.960 0.000 0.000 0.278 129 G C 1.209 176.135 174.900 0.043 0.000 1.349 129 G CA 0.333 45.386 45.100 -0.078 0.000 1.037 129 G HN 1.476 nan 8.290 nan 0.000 0.508 130 S N -0.558 115.206 115.700 0.106 0.000 2.419 130 S HA -0.129 4.341 4.470 0.000 0.000 0.233 130 S C 1.654 176.452 174.600 0.329 0.000 1.016 130 S CA 1.735 60.093 58.200 0.262 0.000 0.974 130 S CB -0.138 63.170 63.200 0.180 0.000 0.786 130 S HN 0.670 nan 8.310 nan 0.000 0.492 131 E N 2.224 122.501 120.200 0.128 0.000 2.489 131 E HA 0.287 4.637 4.350 0.000 0.000 0.193 131 E C 1.245 177.756 176.600 -0.148 0.000 1.057 131 E CA 0.541 56.976 56.400 0.058 0.000 0.866 131 E CB -1.386 28.320 29.700 0.011 0.000 0.916 131 E HN 0.625 nan 8.360 nan 0.000 0.500 132 G N 0.525 109.036 108.800 -0.481 0.000 2.575 132 G HA2 0.033 3.993 3.960 0.000 0.000 0.267 132 G HA3 0.033 3.993 3.960 0.000 0.000 0.267 132 G C 0.630 175.134 174.900 -0.661 0.000 1.264 132 G CA 0.844 45.132 45.100 -1.353 0.000 0.935 132 G HN 1.330 nan 8.290 nan 0.000 0.568 133 G N -2.531 105.875 108.800 -0.656 0.000 2.582 133 G HA2 0.207 4.167 3.960 0.000 0.000 0.222 133 G HA3 0.207 4.167 3.960 0.000 0.000 0.222 133 G C -0.204 174.526 174.900 -0.284 0.000 1.311 133 G CA 0.428 45.330 45.100 -0.330 0.000 0.915 133 G HN 1.671 nan 8.290 nan 0.000 0.528 134 H N 0.714 119.793 119.070 0.015 0.000 2.722 134 H HA 0.501 5.057 4.556 0.000 0.000 0.328 134 H C 1.150 176.421 175.328 -0.094 0.000 1.067 134 H CA 0.555 56.616 56.048 0.021 0.000 1.447 134 H CB 1.065 30.828 29.762 0.002 0.000 1.469 134 H HN 0.972 nan 8.280 nan 0.000 0.544 135 A N 3.463 126.277 122.820 -0.009 0.000 2.425 135 A HA 0.160 4.480 4.320 0.000 0.000 0.242 135 A C 0.469 178.018 177.584 -0.058 0.000 1.077 135 A CA -0.218 51.771 52.037 -0.081 0.000 0.781 135 A CB 0.198 19.148 19.000 -0.085 0.000 1.020 135 A HN 0.690 nan 8.150 nan 0.000 0.494 136 T N 2.049 116.549 114.554 -0.091 0.000 2.771 136 T HA 0.338 4.688 4.350 0.000 0.000 0.291 136 T C 0.140 174.798 174.700 -0.071 0.000 0.954 136 T CA 0.059 62.116 62.100 -0.072 0.000 1.045 136 T CB 0.603 69.422 68.868 -0.082 0.000 0.917 136 T HN 0.685 nan 8.240 nan 0.000 0.484 137 Q N 3.419 123.201 119.800 -0.030 0.000 2.261 137 Q HA 0.397 4.737 4.340 0.000 0.000 0.252 137 Q C 0.214 176.191 176.000 -0.039 0.000 0.915 137 Q CA -0.465 55.333 55.803 -0.008 0.000 0.915 137 Q CB 0.662 29.436 28.738 0.061 0.000 1.204 137 Q HN 0.681 nan 8.270 nan 0.000 0.421 138 L N 1.719 122.884 121.223 -0.096 0.000 2.445 138 L HA 0.536 4.876 4.340 0.000 0.000 0.207 138 L C 0.104 176.883 176.870 -0.151 0.000 1.053 138 L CA 0.285 54.999 54.840 -0.210 0.000 0.841 138 L CB 0.642 42.394 42.059 -0.511 0.000 1.074 138 L HN 0.716 nan 8.230 nan 0.000 0.479 139 A N -0.834 121.945 122.820 -0.068 0.000 2.594 139 A HA 0.512 4.832 4.320 0.000 0.000 0.296 139 A C -0.022 177.656 177.584 0.157 0.000 1.061 139 A CA 0.266 52.344 52.037 0.068 0.000 0.689 139 A CB 0.995 20.110 19.000 0.192 0.000 1.280 139 A HN 0.140 nan 8.150 nan 0.000 0.406 140 T N -2.434 111.991 114.554 -0.214 0.000 3.080 140 T HA 0.500 4.850 4.350 0.000 0.000 0.280 140 T C 0.448 174.263 174.700 -1.474 0.000 0.926 140 T CA 0.842 62.537 62.100 -0.674 0.000 0.883 140 T CB -0.603 68.008 68.868 -0.428 0.000 1.194 140 T HN 1.811 nan 8.240 nan 0.000 0.541 141 S N -0.163 114.705 115.700 -1.387 0.000 2.688 141 S HA 0.844 5.315 4.470 0.000 0.000 0.275 141 S C -1.609 172.635 174.600 -0.594 0.000 1.175 141 S CA -0.697 56.791 58.200 -1.188 0.000 0.818 141 S CB 1.973 64.864 63.200 -0.515 0.000 1.157 141 S HN 0.624 nan 8.310 nan 0.000 0.482 142 V N 0.245 120.041 119.914 -0.197 0.000 3.048 142 V HA 0.522 4.642 4.120 0.000 0.000 0.303 142 V C -1.317 174.784 176.094 0.011 0.000 1.214 142 V CA -0.424 61.907 62.300 0.050 0.000 0.984 142 V CB 1.745 33.723 31.823 0.258 0.000 1.054 142 V HN 1.040 nan 8.190 nan 0.000 0.430 143 D N 3.859 124.271 120.400 0.020 0.000 2.860 143 D HA -0.167 4.473 4.640 0.000 0.000 0.229 143 D C 1.078 177.370 176.300 -0.014 0.000 1.169 143 D CA 2.491 56.496 54.000 0.010 0.000 0.737 143 D CB -1.173 39.640 40.800 0.021 0.000 1.080 143 D HN 1.839 nan 8.370 nan 0.000 0.424 144 G N -2.343 106.433 108.800 -0.040 0.000 2.136 144 G HA2 -0.233 3.727 3.960 0.000 0.000 0.242 144 G HA3 -0.233 3.727 3.960 0.000 0.000 0.242 144 G C 0.184 175.042 174.900 -0.070 0.000 0.989 144 G CA 0.157 45.223 45.100 -0.056 0.000 0.682 144 G HN 0.696 nan 8.290 nan 0.000 0.522 145 V N 1.159 121.024 119.914 -0.081 0.000 2.407 145 V HA 0.457 4.577 4.120 0.000 0.000 0.291 145 V C -1.827 174.179 176.094 -0.147 0.000 1.018 145 V CA -1.795 60.460 62.300 -0.075 0.000 0.842 145 V CB 2.054 33.864 31.823 -0.021 0.000 0.996 145 V HN 0.083 nan 8.190 nan 0.000 0.426 146 P HA 0.143 nan 4.420 nan 0.000 0.268 146 P C -0.543 176.659 177.300 -0.164 0.000 1.208 146 P CA -0.075 62.849 63.100 -0.293 0.000 0.777 146 P CB 0.311 31.904 31.700 -0.179 0.000 0.875 147 F N 1.536 121.411 119.950 -0.126 0.000 2.410 147 F HA 0.245 4.772 4.527 0.000 0.000 0.334 147 F C 1.672 177.505 175.800 0.055 0.000 1.134 147 F CA 0.120 58.115 58.000 -0.008 0.000 1.227 147 F CB 0.141 39.176 39.000 0.058 0.000 1.194 147 F HN 0.227 nan 8.300 nan 0.000 0.571 148 K N 0.559 121.144 120.400 0.309 0.000 2.403 148 K HA 0.053 4.373 4.320 0.000 0.000 0.199 148 K C -0.898 175.849 176.600 0.245 0.000 1.199 148 K CA 0.530 56.947 56.287 0.217 0.000 0.924 148 K CB 0.433 33.023 32.500 0.149 0.000 1.137 148 K HN 0.657 nan 8.250 nan 0.000 0.510 149 W N 2.506 123.819 121.300 0.021 0.000 2.362 149 W HA 0.347 5.008 4.660 0.000 0.000 0.286 149 W C -1.518 174.983 176.519 -0.031 0.000 1.036 149 W CA -1.499 55.792 57.345 -0.090 0.000 1.236 149 W CB -0.440 28.924 29.460 -0.160 0.000 1.142 149 W HN -0.196 nan 8.180 nan 0.000 0.317 150 L N 5.029 126.413 121.223 0.269 0.000 2.485 150 L HA -0.003 4.337 4.340 0.000 0.000 0.275 150 L C 0.577 177.527 176.870 0.133 0.000 1.207 150 L CA 0.519 55.437 54.840 0.131 0.000 0.855 150 L CB 0.341 42.466 42.059 0.110 0.000 1.114 150 L HN 0.519 nan 8.230 nan 0.000 0.485 151 Y N 2.058 122.294 120.300 -0.107 0.000 2.921 151 Y HA 0.473 5.023 4.550 0.000 0.000 0.246 151 Y C 0.613 176.533 175.900 0.033 0.000 1.030 151 Y CA 0.349 58.361 58.100 -0.148 0.000 1.338 151 Y CB 0.607 38.789 38.460 -0.463 0.000 1.493 151 Y HN 0.567 nan 8.280 nan 0.000 0.452 152 A N 0.424 123.311 122.820 0.112 0.000 2.386 152 A HA 0.759 5.079 4.320 0.000 0.000 0.308 152 A C -1.709 175.953 177.584 0.130 0.000 1.128 152 A CA -0.329 51.750 52.037 0.069 0.000 0.789 152 A CB 1.616 20.704 19.000 0.147 0.000 1.325 152 A HN 0.246 nan 8.150 nan 0.000 0.437 153 V N -0.577 119.407 119.914 0.116 0.000 3.178 153 V HA 0.854 4.974 4.120 0.000 0.000 0.302 153 V C -0.762 175.413 176.094 0.136 0.000 1.262 153 V CA 0.461 62.852 62.300 0.151 0.000 1.030 153 V CB 2.359 34.239 31.823 0.095 0.000 1.074 153 V HN 1.512 nan 8.190 nan 0.000 0.438 154 T N 2.727 117.371 114.554 0.149 0.000 2.840 154 T HA 0.660 5.010 4.350 0.000 0.000 0.317 154 T C -1.981 172.768 174.700 0.082 0.000 1.401 154 T CA -0.231 61.947 62.100 0.129 0.000 1.028 154 T CB 1.658 70.622 68.868 0.159 0.000 1.317 154 T HN 0.777 nan 8.240 nan 0.000 0.495 155 V N 3.584 123.525 119.914 0.046 0.000 2.409 155 V HA 0.430 4.550 4.120 0.000 0.000 0.291 155 V C -0.326 175.793 176.094 0.041 0.000 1.020 155 V CA -0.884 61.390 62.300 -0.042 0.000 0.848 155 V CB 1.620 33.380 31.823 -0.106 0.000 0.990 155 V HN 0.904 nan 8.190 nan 0.000 0.430 156 D N 4.423 124.865 120.400 0.069 0.000 2.402 156 D HA 0.100 4.740 4.640 0.000 0.000 0.235 156 D C 1.301 177.625 176.300 0.040 0.000 1.226 156 D CA -0.077 53.981 54.000 0.096 0.000 0.918 156 D CB 1.170 42.092 40.800 0.202 0.000 1.043 156 D HN 0.507 nan 8.370 nan 0.000 0.506 157 Q N 3.206 123.028 119.800 0.037 0.000 2.248 157 Q HA -0.210 4.130 4.340 0.000 0.000 0.208 157 Q C 1.741 177.756 176.000 0.026 0.000 0.984 157 Q CA 0.846 56.669 55.803 0.032 0.000 0.875 157 Q CB -0.055 28.711 28.738 0.046 0.000 0.910 157 Q HN 0.579 nan 8.270 nan 0.000 0.433 158 R N 0.627 121.142 120.500 0.026 0.000 2.092 158 R HA -0.102 4.239 4.340 0.000 0.000 0.231 158 R C 1.928 178.242 176.300 0.022 0.000 1.119 158 R CA 1.841 57.955 56.100 0.023 0.000 0.970 158 R CB 0.122 30.435 30.300 0.021 0.000 0.864 158 R HN 0.409 nan 8.270 nan 0.000 0.440 159 T N -5.250 109.319 114.554 0.024 0.000 2.975 159 T HA 0.231 4.581 4.350 0.000 0.000 0.257 159 T C 1.204 175.893 174.700 -0.018 0.000 1.003 159 T CA 0.543 62.651 62.100 0.013 0.000 0.932 159 T CB 1.014 69.903 68.868 0.034 0.000 1.087 159 T HN 0.353 nan 8.240 nan 0.000 0.512 160 G N 1.609 110.393 108.800 -0.027 0.000 2.184 160 G HA2 -0.232 3.728 3.960 0.000 0.000 0.264 160 G HA3 -0.232 3.728 3.960 0.000 0.000 0.264 160 G C 0.047 174.859 174.900 -0.147 0.000 0.975 160 G CA 0.249 45.308 45.100 -0.069 0.000 0.642 160 G HN 0.670 nan 8.290 nan 0.000 0.536 161 I N 0.727 121.212 120.570 -0.142 0.000 2.634 161 I HA 0.325 4.495 4.170 0.000 0.000 0.284 161 I C 0.779 176.679 176.117 -0.361 0.000 1.124 161 I CA -0.289 60.847 61.300 -0.274 0.000 1.417 161 I CB 1.369 39.179 38.000 -0.317 0.000 1.396 161 I HN -0.084 nan 8.210 nan 0.000 0.571 162 V N 7.440 127.118 119.914 -0.393 0.000 2.370 162 V HA 0.262 4.382 4.120 0.000 0.000 0.279 162 V C -0.694 175.241 176.094 -0.265 0.000 1.029 162 V CA -0.442 61.685 62.300 -0.289 0.000 0.870 162 V CB 0.660 32.337 31.823 -0.245 0.000 0.984 162 V HN 0.377 nan 8.190 nan 0.000 0.451 163 Y N 5.995 126.362 120.300 0.112 0.000 2.387 163 Y HA 0.770 5.320 4.550 0.000 0.000 0.336 163 Y C 0.001 176.033 175.900 0.220 0.000 1.067 163 Y CA -0.790 57.384 58.100 0.123 0.000 1.114 163 Y CB 1.545 40.004 38.460 -0.002 0.000 1.208 163 Y HN 0.681 nan 8.280 nan 0.000 0.458 164 F N -1.498 118.491 119.950 0.065 0.000 2.745 164 F HA 0.833 5.360 4.527 0.000 0.000 0.316 164 F C -1.115 174.650 175.800 -0.059 0.000 1.155 164 F CA -1.055 56.938 58.000 -0.011 0.000 0.937 164 F CB 1.885 40.843 39.000 -0.071 0.000 1.361 164 F HN 0.297 nan 8.300 nan 0.000 0.472 165 T N 0.322 114.876 114.554 -0.001 0.000 2.900 165 T HA 0.420 4.771 4.350 0.000 0.000 0.295 165 T C -2.196 172.445 174.700 -0.099 0.000 1.044 165 T CA -0.364 61.660 62.100 -0.126 0.000 0.995 165 T CB 1.663 70.511 68.868 -0.033 0.000 1.072 165 T HN 0.874 nan 8.240 nan 0.000 0.473 166 D N 1.636 121.936 120.400 -0.167 0.000 2.362 166 D HA 0.426 5.066 4.640 0.000 0.000 0.247 166 D C 1.060 177.271 176.300 -0.148 0.000 1.050 166 D CA -0.657 53.275 54.000 -0.115 0.000 0.839 166 D CB 1.825 42.583 40.800 -0.071 0.000 1.283 166 D HN 0.256 nan 8.370 nan 0.000 0.477 167 V N 1.771 121.541 119.914 -0.239 0.000 2.725 167 V HA 0.275 4.395 4.120 0.000 0.000 0.247 167 V C 0.430 176.454 176.094 -0.115 0.000 1.058 167 V CA 1.328 63.426 62.300 -0.337 0.000 1.080 167 V CB 0.054 31.384 31.823 -0.823 0.000 0.713 167 V HN 0.403 nan 8.190 nan 0.000 0.465 168 S N -0.841 114.873 115.700 0.023 0.000 2.588 168 S HA 0.525 4.996 4.470 0.000 0.000 0.275 168 S C 0.624 175.281 174.600 0.094 0.000 1.130 168 S CA 0.194 58.456 58.200 0.104 0.000 0.855 168 S CB 1.967 65.310 63.200 0.238 0.000 1.116 168 S HN 0.690 nan 8.310 nan 0.000 0.472 169 T N 1.355 115.940 114.554 0.052 0.000 3.060 169 T HA 0.289 4.639 4.350 0.000 0.000 0.249 169 T C 1.379 176.055 174.700 -0.040 0.000 1.079 169 T CA 0.162 62.279 62.100 0.029 0.000 1.013 169 T CB -0.309 68.568 68.868 0.015 0.000 0.975 169 T HN 0.473 nan 8.240 nan 0.000 0.518 170 L N -1.761 119.385 121.223 -0.128 0.000 2.445 170 L HA 0.443 4.783 4.340 0.000 0.000 0.207 170 L C 0.017 176.638 176.870 -0.415 0.000 1.053 170 L CA -0.139 54.460 54.840 -0.402 0.000 0.841 170 L CB 0.017 41.556 42.059 -0.866 0.000 1.074 170 L HN 0.136 nan 8.230 nan 0.000 0.479 171 Y N 1.220 121.572 120.300 0.087 0.000 2.387 171 Y HA 0.358 4.908 4.550 0.000 0.000 0.336 171 Y C -0.055 175.911 175.900 0.110 0.000 1.067 171 Y CA -1.911 56.241 58.100 0.088 0.000 1.114 171 Y CB 1.017 39.540 38.460 0.105 0.000 1.208 171 Y HN 0.088 nan 8.280 nan 0.000 0.458 172 D N -0.875 119.611 120.400 0.144 0.000 2.595 172 D HA 0.160 4.800 4.640 0.000 0.000 0.268 172 D C 0.557 176.590 176.300 -0.446 0.000 1.181 172 D CA -0.404 53.532 54.000 -0.108 0.000 1.085 172 D CB 0.249 40.897 40.800 -0.254 0.000 1.186 172 D HN 0.397 nan 8.370 nan 0.000 0.621 173 D N -1.140 118.698 120.400 -0.937 0.000 2.248 173 D HA -0.222 4.418 4.640 0.000 0.000 0.191 173 D C 1.017 177.026 176.300 -0.487 0.000 1.013 173 D CA 1.612 54.993 54.000 -1.032 0.000 0.883 173 D CB 0.046 40.666 40.800 -0.300 0.000 0.915 173 D HN 0.438 nan 8.370 nan 0.000 0.448 174 R N -1.272 119.117 120.500 -0.185 0.000 2.609 174 R HA 0.441 4.781 4.340 0.000 0.000 0.326 174 R C 1.102 177.390 176.300 -0.020 0.000 1.090 174 R CA 0.280 56.347 56.100 -0.055 0.000 1.072 174 R CB 0.540 30.851 30.300 0.017 0.000 1.330 174 R HN 0.039 nan 8.270 nan 0.000 0.572 175 G N 0.097 108.873 108.800 -0.039 0.000 3.274 175 G HA2 0.050 4.010 3.960 0.000 0.000 0.250 175 G HA3 0.050 4.010 3.960 0.000 0.000 0.250 175 G C 1.111 175.974 174.900 -0.062 0.000 1.024 175 G CA -0.207 44.899 45.100 0.011 0.000 0.840 175 G HN 0.060 nan 8.290 nan 0.000 0.522 176 V N 1.108 121.015 119.914 -0.012 0.000 2.277 176 V HA -0.363 3.757 4.120 0.000 0.000 0.253 176 V C 2.803 178.865 176.094 -0.054 0.000 1.067 176 V CA 2.550 64.858 62.300 0.013 0.000 1.047 176 V CB -0.633 31.214 31.823 0.040 0.000 0.649 176 V HN 0.451 nan 8.190 nan 0.000 0.447 177 Q N 0.090 119.869 119.800 -0.035 0.000 2.045 177 Q HA -0.280 4.060 4.340 0.000 0.000 0.206 177 Q C 2.220 178.159 176.000 -0.102 0.000 0.991 177 Q CA 2.310 58.100 55.803 -0.021 0.000 0.851 177 Q CB -0.453 28.299 28.738 0.023 0.000 0.911 177 Q HN 0.703 nan 8.270 nan 0.000 0.418 178 Q N 0.065 119.735 119.800 -0.217 0.000 2.045 178 Q HA -0.154 4.187 4.340 0.000 0.000 0.206 178 Q C 2.127 177.830 176.000 -0.496 0.000 0.991 178 Q CA 1.975 57.512 55.803 -0.443 0.000 0.851 178 Q CB -0.480 27.724 28.738 -0.891 0.000 0.911 178 Q HN 0.491 nan 8.270 nan 0.000 0.418 179 I N -0.336 119.953 120.570 -0.468 0.000 2.091 179 I HA -0.344 3.826 4.170 0.000 0.000 0.239 179 I C 2.053 178.109 176.117 -0.101 0.000 1.061 179 I CA 1.216 62.380 61.300 -0.227 0.000 1.317 179 I CB -0.338 37.623 38.000 -0.066 0.000 1.031 179 I HN 0.314 nan 8.210 nan 0.000 0.401 180 M N -0.268 119.281 119.600 -0.085 0.000 2.067 180 M HA -0.186 4.294 4.480 0.000 0.000 0.260 180 M C 1.935 178.234 176.300 -0.002 0.000 1.069 180 M CA 1.712 56.996 55.300 -0.027 0.000 1.117 180 M CB -1.491 31.091 32.600 -0.029 0.000 1.334 180 M HN 0.179 nan 8.290 nan 0.000 0.407 181 D N 1.098 121.484 120.400 -0.023 0.000 2.137 181 D HA -0.151 4.489 4.640 0.000 0.000 0.189 181 D C 1.936 178.244 176.300 0.014 0.000 0.998 181 D CA 2.500 56.502 54.000 0.002 0.000 0.839 181 D CB -0.622 40.168 40.800 -0.016 0.000 0.962 181 D HN 0.479 nan 8.370 nan 0.000 0.446 182 T N -2.212 112.336 114.554 -0.010 0.000 3.160 182 T HA 0.042 4.392 4.350 0.000 0.000 0.257 182 T C 0.821 175.572 174.700 0.085 0.000 1.147 182 T CA 0.830 62.957 62.100 0.045 0.000 1.064 182 T CB -0.246 68.668 68.868 0.077 0.000 0.949 182 T HN 0.064 nan 8.240 nan 0.000 0.526 183 S N 1.148 116.904 115.700 0.092 0.000 3.550 183 S HA -0.181 4.289 4.470 0.000 0.000 0.372 183 S C -0.179 174.572 174.600 0.251 0.000 0.966 183 S CA 0.405 58.718 58.200 0.189 0.000 1.229 183 S CB -2.319 61.005 63.200 0.207 0.000 0.917 183 S HN 0.845 nan 8.310 nan 0.000 0.496 184 D N 1.707 122.221 120.400 0.189 0.000 2.586 184 D HA 0.067 4.707 4.640 0.000 0.000 0.234 184 D C 0.450 176.886 176.300 0.225 0.000 1.132 184 D CA 0.970 55.089 54.000 0.199 0.000 0.860 184 D CB 0.386 41.310 40.800 0.206 0.000 1.159 184 D HN 0.428 nan 8.370 nan 0.000 0.490 185 K N 2.382 122.846 120.400 0.106 0.000 2.961 185 K HA 0.133 4.453 4.320 0.000 0.000 0.187 185 K C 0.078 176.693 176.600 0.025 0.000 1.110 185 K CA -0.141 56.164 56.287 0.029 0.000 0.968 185 K CB 0.138 32.513 32.500 -0.209 0.000 1.287 185 K HN 0.497 nan 8.250 nan 0.000 0.578 186 T N -3.242 111.344 114.554 0.053 0.000 3.209 186 T HA 0.211 4.561 4.350 0.000 0.000 0.295 186 T C 0.751 175.461 174.700 0.017 0.000 0.977 186 T CA -0.450 61.669 62.100 0.032 0.000 0.922 186 T CB 0.693 69.587 68.868 0.042 0.000 1.152 186 T HN 0.212 nan 8.240 nan 0.000 0.527 187 G N 1.150 109.951 108.800 0.002 0.000 2.636 187 G HA2 0.589 4.549 3.960 0.000 0.000 0.246 187 G HA3 0.589 4.549 3.960 0.000 0.000 0.246 187 G C -0.622 174.252 174.900 -0.044 0.000 1.216 187 G CA -0.804 44.272 45.100 -0.040 0.000 0.854 187 G HN 0.510 nan 8.290 nan 0.000 0.572 188 R N -0.704 119.749 120.500 -0.078 0.000 2.673 188 R HA 0.363 4.703 4.340 0.000 0.000 0.281 188 R C -1.388 174.807 176.300 -0.175 0.000 0.991 188 R CA -0.913 55.128 56.100 -0.099 0.000 0.896 188 R CB 2.141 32.398 30.300 -0.071 0.000 1.201 188 R HN 0.396 nan 8.270 nan 0.000 0.457 189 L N 4.157 125.268 121.223 -0.186 0.000 2.289 189 L HA 0.587 4.928 4.340 0.000 0.000 0.285 189 L C -1.161 175.502 176.870 -0.345 0.000 1.049 189 L CA -0.065 54.620 54.840 -0.258 0.000 0.804 189 L CB 0.966 42.897 42.059 -0.215 0.000 1.195 189 L HN 0.553 nan 8.230 nan 0.000 0.428 190 I N 4.280 124.509 120.570 -0.569 0.000 2.828 190 I HA 0.505 4.675 4.170 0.000 0.000 0.302 190 I C -0.789 175.025 176.117 -0.506 0.000 1.101 190 I CA -0.728 60.185 61.300 -0.645 0.000 1.031 190 I CB 2.156 39.492 38.000 -1.107 0.000 1.231 190 I HN 0.626 nan 8.210 nan 0.000 0.427 191 K N 3.444 123.735 120.400 -0.181 0.000 2.259 191 K HA 0.572 4.892 4.320 0.000 0.000 0.249 191 K C -1.775 174.933 176.600 0.179 0.000 0.942 191 K CA -0.772 55.470 56.287 -0.075 0.000 0.816 191 K CB 2.269 34.644 32.500 -0.208 0.000 1.155 191 K HN 0.533 nan 8.250 nan 0.000 0.428 192 Y N 1.475 121.804 120.300 0.049 0.000 2.350 192 Y HA 0.281 4.831 4.550 0.000 0.000 0.338 192 Y C -1.433 174.414 175.900 -0.089 0.000 0.961 192 Y CA -0.936 57.197 58.100 0.057 0.000 1.100 192 Y CB 1.933 40.453 38.460 0.100 0.000 1.179 192 Y HN 0.810 nan 8.280 nan 0.000 0.454 193 D N 8.566 128.530 120.400 -0.727 0.000 2.479 193 D HA 0.327 4.968 4.640 0.000 0.000 0.247 193 D C -2.103 173.829 176.300 -0.613 0.000 1.119 193 D CA -2.427 51.269 54.000 -0.505 0.000 0.922 193 D CB 1.709 42.333 40.800 -0.293 0.000 1.014 193 D HN 0.356 nan 8.370 nan 0.000 0.510 194 P HA -0.200 nan 4.420 nan 0.000 0.218 194 P C 1.305 178.536 177.300 -0.116 0.000 1.146 194 P CA 1.260 64.262 63.100 -0.164 0.000 0.820 194 P CB 0.309 32.053 31.700 0.074 0.000 0.778 195 S N -1.786 113.839 115.700 -0.124 0.000 2.371 195 S HA -0.114 4.356 4.470 0.000 0.000 0.224 195 S C 1.904 176.457 174.600 -0.078 0.000 1.029 195 S CA 1.785 59.942 58.200 -0.071 0.000 0.978 195 S CB -1.881 61.285 63.200 -0.058 0.000 0.833 195 S HN 0.277 nan 8.310 nan 0.000 0.466 196 T N -1.876 112.604 114.554 -0.123 0.000 3.065 196 T HA 0.322 4.672 4.350 0.000 0.000 0.252 196 T C 0.709 175.343 174.700 -0.109 0.000 1.099 196 T CA 0.438 62.479 62.100 -0.097 0.000 1.063 196 T CB -0.510 68.308 68.868 -0.084 0.000 0.948 196 T HN 0.347 nan 8.240 nan 0.000 0.506 197 K N 0.538 120.815 120.400 -0.206 0.000 3.281 197 K HA -0.143 4.178 4.320 0.000 0.000 0.295 197 K C -0.500 176.052 176.600 -0.080 0.000 1.233 197 K CA 0.793 56.997 56.287 -0.139 0.000 0.866 197 K CB -1.371 31.152 32.500 0.039 0.000 1.265 197 K HN 0.673 nan 8.250 nan 0.000 0.482 198 E N 0.170 120.251 120.200 -0.198 0.000 2.183 198 E HA 0.238 4.588 4.350 0.000 0.000 0.271 198 E C -0.722 175.888 176.600 0.017 0.000 0.919 198 E CA -0.672 55.705 56.400 -0.038 0.000 0.781 198 E CB 1.443 31.118 29.700 -0.042 0.000 1.140 198 E HN 0.083 nan 8.360 nan 0.000 0.402 199 T N 2.005 116.668 114.554 0.182 0.000 2.799 199 T HA 0.356 4.706 4.350 0.000 0.000 0.286 199 T C -0.322 174.474 174.700 0.160 0.000 0.973 199 T CA -0.484 61.789 62.100 0.289 0.000 1.035 199 T CB 1.267 70.364 68.868 0.382 0.000 0.932 199 T HN 0.244 nan 8.240 nan 0.000 0.469 200 T N 3.582 118.209 114.554 0.121 0.000 2.881 200 T HA 0.383 4.733 4.350 0.000 0.000 0.291 200 T C -0.524 174.186 174.700 0.017 0.000 0.990 200 T CA -0.667 61.468 62.100 0.057 0.000 0.976 200 T CB 1.087 69.974 68.868 0.032 0.000 0.970 200 T HN 0.460 nan 8.240 nan 0.000 0.438 201 L N 5.034 126.270 121.223 0.021 0.000 2.418 201 L HA 0.370 4.710 4.340 0.000 0.000 0.274 201 L C 0.516 177.361 176.870 -0.043 0.000 1.135 201 L CA 0.302 55.130 54.840 -0.020 0.000 0.870 201 L CB -0.033 42.034 42.059 0.013 0.000 1.154 201 L HN 0.743 nan 8.230 nan 0.000 0.462 202 L N 4.747 125.888 121.223 -0.136 0.000 2.221 202 L HA 0.248 4.588 4.340 0.000 0.000 0.202 202 L C 0.072 176.874 176.870 -0.114 0.000 1.074 202 L CA 0.335 55.029 54.840 -0.245 0.000 0.795 202 L CB 0.049 41.746 42.059 -0.603 0.000 0.960 202 L HN 0.481 nan 8.230 nan 0.000 0.458 203 L N -0.099 121.062 121.223 -0.105 0.000 2.472 203 L HA 0.360 4.700 4.340 0.000 0.000 0.260 203 L C -1.008 175.845 176.870 -0.029 0.000 0.963 203 L CA -0.656 54.178 54.840 -0.011 0.000 0.829 203 L CB 2.513 44.570 42.059 -0.003 0.000 1.348 203 L HN 0.021 nan 8.230 nan 0.000 0.408 204 K N -0.047 120.352 120.400 -0.001 0.000 2.372 204 K HA 0.615 4.935 4.320 0.000 0.000 0.251 204 K C -0.391 176.207 176.600 -0.003 0.000 1.055 204 K CA -0.726 55.558 56.287 -0.006 0.000 0.879 204 K CB 1.727 34.230 32.500 0.005 0.000 1.384 204 K HN 0.489 nan 8.250 nan 0.000 0.465 205 E N 0.213 120.411 120.200 -0.004 0.000 2.476 205 E HA -0.188 4.162 4.350 0.000 0.000 0.251 205 E C -0.848 175.746 176.600 -0.010 0.000 1.130 205 E CA 0.370 56.765 56.400 -0.008 0.000 0.736 205 E CB -1.249 28.444 29.700 -0.012 0.000 1.298 205 E HN 0.384 nan 8.360 nan 0.000 0.400 206 L N 0.081 121.301 121.223 -0.005 0.000 2.453 206 L HA 0.206 4.546 4.340 0.000 0.000 0.261 206 L C 1.019 177.929 176.870 0.067 0.000 1.179 206 L CA -0.423 54.423 54.840 0.010 0.000 0.813 206 L CB 0.312 42.359 42.059 -0.020 0.000 1.110 206 L HN 0.136 nan 8.230 nan 0.000 0.466 207 H N 2.188 121.228 119.070 -0.051 0.000 2.745 207 H HA 0.252 4.808 4.556 0.000 0.000 0.235 207 H C -0.630 174.662 175.328 -0.061 0.000 1.815 207 H CA -0.778 55.244 56.048 -0.044 0.000 1.321 207 H CB -0.512 29.226 29.762 -0.040 0.000 1.716 207 H HN 0.314 nan 8.280 nan 0.000 0.546 208 V N 3.575 123.503 119.914 0.023 0.000 6.244 208 V HA -0.182 3.939 4.120 0.000 0.000 0.295 208 V C -2.367 173.603 176.094 -0.206 0.000 0.550 208 V CA 0.073 62.283 62.300 -0.149 0.000 0.756 208 V CB -1.385 30.334 31.823 -0.175 0.000 0.665 208 V HN 0.655 nan 8.190 nan 0.000 0.592 209 P HA 0.214 nan 4.420 nan 0.000 0.265 209 P C 1.106 178.243 177.300 -0.273 0.000 1.222 209 P CA 1.284 64.279 63.100 -0.175 0.000 0.767 209 P CB 1.239 32.856 31.700 -0.138 0.000 0.801 210 G N 3.763 112.452 108.800 -0.186 0.000 2.632 210 G HA2 0.176 4.136 3.960 0.000 0.000 0.183 210 G HA3 0.176 4.136 3.960 0.000 0.000 0.183 210 G C 0.655 175.590 174.900 0.058 0.000 1.592 210 G CA 0.479 45.475 45.100 -0.173 0.000 0.880 210 G HN 0.614 nan 8.290 nan 0.000 0.399 211 G N -1.292 107.588 108.800 0.134 0.000 2.537 211 G HA2 0.637 4.597 3.960 0.000 0.000 0.297 211 G HA3 0.637 4.597 3.960 0.000 0.000 0.297 211 G C -0.828 174.129 174.900 0.095 0.000 1.310 211 G CA 0.308 45.508 45.100 0.167 0.000 1.027 211 G HN 1.296 nan 8.290 nan 0.000 0.505 212 A N -0.387 122.494 122.820 0.102 0.000 2.488 212 A HA 0.706 5.027 4.320 0.000 0.000 0.295 212 A C -1.078 176.557 177.584 0.086 0.000 1.045 212 A CA -0.454 51.620 52.037 0.061 0.000 0.703 212 A CB 2.170 21.200 19.000 0.049 0.000 1.271 212 A HN 0.727 nan 8.150 nan 0.000 0.400 213 E N 1.084 121.312 120.200 0.047 0.000 2.331 213 E HA 0.561 4.912 4.350 0.000 0.000 0.275 213 E C -1.704 174.897 176.600 0.001 0.000 0.895 213 E CA -0.448 56.006 56.400 0.090 0.000 0.753 213 E CB 2.193 32.025 29.700 0.220 0.000 1.216 213 E HN 0.892 nan 8.360 nan 0.000 0.434 214 V N 3.504 123.417 119.914 -0.002 0.000 2.644 214 V HA 0.554 4.674 4.120 0.000 0.000 0.295 214 V C -0.082 175.958 176.094 -0.090 0.000 1.053 214 V CA 0.208 62.416 62.300 -0.154 0.000 0.987 214 V CB 1.536 33.294 31.823 -0.108 0.000 1.006 214 V HN 0.900 nan 8.190 nan 0.000 0.472 215 S N 5.043 120.489 115.700 -0.423 0.000 2.600 215 S HA 0.399 4.869 4.470 0.000 0.000 0.265 215 S C 1.183 175.641 174.600 -0.236 0.000 1.325 215 S CA 0.074 57.998 58.200 -0.459 0.000 1.002 215 S CB 1.314 63.705 63.200 -1.349 0.000 0.921 215 S HN 1.432 nan 8.310 nan 0.000 0.554 216 A N 0.567 123.277 122.820 -0.184 0.000 2.168 216 A HA 0.012 4.333 4.320 0.000 0.000 0.215 216 A C 1.445 178.969 177.584 -0.100 0.000 1.152 216 A CA 1.212 53.170 52.037 -0.130 0.000 0.716 216 A CB -0.730 18.184 19.000 -0.144 0.000 0.794 216 A HN 0.939 nan 8.150 nan 0.000 0.465 217 D N -2.957 117.369 120.400 -0.123 0.000 2.433 217 D HA 0.138 4.778 4.640 0.000 0.000 0.211 217 D C 0.461 176.729 176.300 -0.053 0.000 1.114 217 D CA 0.786 54.748 54.000 -0.063 0.000 0.837 217 D CB -0.391 40.393 40.800 -0.027 0.000 0.984 217 D HN 0.093 nan 8.370 nan 0.000 0.505 218 S N -1.135 114.501 115.700 -0.108 0.000 3.084 218 S HA -0.269 4.202 4.470 0.000 0.000 0.277 218 S C 1.362 175.941 174.600 -0.035 0.000 1.295 218 S CA 1.017 59.179 58.200 -0.063 0.000 1.170 218 S CB -2.367 60.844 63.200 0.018 0.000 1.412 218 S HN 0.622 nan 8.310 nan 0.000 0.669 219 S N 0.548 116.217 115.700 -0.052 0.000 2.481 219 S HA 0.346 4.817 4.470 0.000 0.000 0.231 219 S C 0.384 175.131 174.600 0.244 0.000 0.996 219 S CA 0.620 58.913 58.200 0.156 0.000 0.942 219 S CB -0.484 62.900 63.200 0.307 0.000 0.768 219 S HN 1.219 nan 8.310 nan 0.000 0.520 220 F N -1.555 118.378 119.950 -0.028 0.000 2.741 220 F HA 0.778 5.305 4.527 0.000 0.000 0.311 220 F C -1.753 173.897 175.800 -0.249 0.000 1.149 220 F CA -1.801 56.077 58.000 -0.203 0.000 0.930 220 F CB 1.115 39.776 39.000 -0.565 0.000 1.312 220 F HN -0.173 nan 8.300 nan 0.000 0.450 221 V N 2.704 122.651 119.914 0.056 0.000 2.680 221 V HA 0.577 4.697 4.120 0.000 0.000 0.309 221 V C -0.383 175.707 176.094 -0.006 0.000 1.052 221 V CA -0.834 61.395 62.300 -0.119 0.000 0.908 221 V CB 1.784 33.368 31.823 -0.398 0.000 1.001 221 V HN 0.826 nan 8.190 nan 0.000 0.431 222 L N 3.907 125.099 121.223 -0.051 0.000 2.334 222 L HA 0.778 5.118 4.340 0.000 0.000 0.275 222 L C -0.434 176.393 176.870 -0.071 0.000 1.036 222 L CA -0.732 54.046 54.840 -0.103 0.000 0.807 222 L CB 1.883 43.833 42.059 -0.181 0.000 1.231 222 L HN 0.505 nan 8.230 nan 0.000 0.438 223 V N 1.970 121.843 119.914 -0.068 0.000 2.876 223 V HA 0.848 4.968 4.120 0.000 0.000 0.312 223 V C -0.638 175.429 176.094 -0.045 0.000 1.085 223 V CA -0.369 61.904 62.300 -0.046 0.000 0.945 223 V CB 2.030 33.817 31.823 -0.060 0.000 1.017 223 V HN 0.844 nan 8.190 nan 0.000 0.428 224 A N 4.593 127.398 122.820 -0.026 0.000 2.305 224 A HA 0.816 5.136 4.320 0.000 0.000 0.322 224 A C -0.363 177.186 177.584 -0.059 0.000 1.187 224 A CA -0.580 51.435 52.037 -0.037 0.000 0.825 224 A CB 0.711 19.714 19.000 0.005 0.000 1.164 224 A HN 0.891 nan 8.150 nan 0.000 0.498 225 E N 1.890 122.042 120.200 -0.079 0.000 2.155 225 E HA 0.242 4.592 4.350 0.000 0.000 0.264 225 E C -0.321 176.185 176.600 -0.155 0.000 0.886 225 E CA -0.399 55.951 56.400 -0.083 0.000 0.752 225 E CB 1.296 30.972 29.700 -0.040 0.000 1.133 225 E HN 0.691 nan 8.360 nan 0.000 0.414 226 F N 3.630 123.390 119.950 -0.317 0.000 2.134 226 F HA -0.108 4.419 4.527 0.000 0.000 0.299 226 F C 1.305 176.754 175.800 -0.585 0.000 1.097 226 F CA 1.444 59.217 58.000 -0.378 0.000 1.264 226 F CB 0.278 39.073 39.000 -0.342 0.000 1.001 226 F HN 0.402 nan 8.300 nan 0.000 0.479 227 L N -1.050 119.879 121.223 -0.490 0.000 2.567 227 L HA 0.055 4.395 4.340 0.000 0.000 0.225 227 L C 1.517 178.003 176.870 -0.641 0.000 1.119 227 L CA 0.354 54.739 54.840 -0.758 0.000 0.871 227 L CB -0.236 41.151 42.059 -1.121 0.000 1.036 227 L HN 0.030 nan 8.230 nan 0.000 0.459 228 S N -2.300 113.159 115.700 -0.402 0.000 2.559 228 S HA 0.098 4.568 4.470 0.000 0.000 0.226 228 S C -0.067 174.506 174.600 -0.045 0.000 1.000 228 S CA -0.391 57.792 58.200 -0.029 0.000 0.948 228 S CB 0.024 63.287 63.200 0.106 0.000 0.870 228 S HN 0.473 nan 8.310 nan 0.000 0.497 229 H N 2.159 121.133 119.070 -0.159 0.000 2.692 229 H HA -0.165 4.392 4.556 0.000 0.000 0.316 229 H C 0.073 175.318 175.328 -0.138 0.000 1.176 229 H CA 1.128 57.072 56.048 -0.174 0.000 1.142 229 H CB -1.842 27.824 29.762 -0.159 0.000 1.475 229 H HN 0.600 nan 8.280 nan 0.000 0.423 230 Q N -0.825 118.920 119.800 -0.092 0.000 2.391 230 Q HA 0.556 4.896 4.340 0.000 0.000 0.279 230 Q C -1.179 174.737 176.000 -0.140 0.000 1.028 230 Q CA -1.331 54.408 55.803 -0.107 0.000 0.836 230 Q CB 2.310 31.004 28.738 -0.073 0.000 1.414 230 Q HN 0.099 nan 8.270 nan 0.000 0.397 231 I N 2.070 122.519 120.570 -0.202 0.000 2.365 231 I HA 0.366 4.536 4.170 0.000 0.000 0.291 231 I C -0.102 175.909 176.117 -0.177 0.000 1.004 231 I CA -0.881 60.295 61.300 -0.206 0.000 1.311 231 I CB 1.148 38.929 38.000 -0.365 0.000 1.401 231 I HN 0.501 nan 8.210 nan 0.000 0.491 232 V N 6.653 126.484 119.914 -0.139 0.000 2.513 232 V HA 0.362 4.482 4.120 0.000 0.000 0.299 232 V C 0.212 176.195 176.094 -0.186 0.000 1.035 232 V CA -0.967 61.253 62.300 -0.134 0.000 0.889 232 V CB 2.244 34.024 31.823 -0.072 0.000 0.988 232 V HN 0.661 nan 8.190 nan 0.000 0.440 233 K N 4.064 124.295 120.400 -0.282 0.000 2.281 233 K HA 0.360 4.680 4.320 0.000 0.000 0.272 233 K C -1.432 174.961 176.600 -0.344 0.000 1.048 233 K CA -0.508 55.495 56.287 -0.475 0.000 0.898 233 K CB 0.753 32.707 32.500 -0.910 0.000 1.128 233 K HN 0.702 nan 8.250 nan 0.000 0.460 234 Y N 4.626 124.747 120.300 -0.299 0.000 2.326 234 Y HA 0.222 4.772 4.550 0.000 0.000 0.337 234 Y C -0.841 174.979 175.900 -0.133 0.000 1.023 234 Y CA -0.656 57.362 58.100 -0.137 0.000 1.143 234 Y CB 0.719 39.133 38.460 -0.076 0.000 1.183 234 Y HN 0.568 nan 8.280 nan 0.000 0.485 235 W N 8.774 129.918 121.300 -0.261 0.000 2.335 235 W HA 0.185 4.845 4.660 0.000 0.000 0.306 235 W C -0.049 176.461 176.519 -0.015 0.000 1.216 235 W CA -0.401 56.902 57.345 -0.071 0.000 1.237 235 W CB 1.263 30.657 29.460 -0.112 0.000 1.243 235 W HN 0.798 nan 8.180 nan 0.000 0.493 236 L N 2.126 123.582 121.223 0.388 0.000 2.307 236 L HA 0.058 4.398 4.340 0.000 0.000 0.211 236 L C 0.826 177.851 176.870 0.259 0.000 1.099 236 L CA 1.011 56.051 54.840 0.332 0.000 0.816 236 L CB -0.045 42.160 42.059 0.243 0.000 0.952 236 L HN 0.198 nan 8.230 nan 0.000 0.455 237 E N -0.602 119.770 120.200 0.287 0.000 2.408 237 E HA 0.602 4.952 4.350 0.000 0.000 0.275 237 E C -0.396 176.285 176.600 0.136 0.000 0.935 237 E CA 0.078 56.589 56.400 0.185 0.000 0.775 237 E CB 2.455 32.253 29.700 0.163 0.000 1.277 237 E HN 0.064 nan 8.360 nan 0.000 0.455 238 G N 1.333 110.152 108.800 0.031 0.000 2.631 238 G HA2 -0.152 3.808 3.960 0.000 0.000 0.504 238 G HA3 -0.152 3.808 3.960 0.000 0.000 0.504 238 G C -2.284 172.532 174.900 -0.140 0.000 1.306 238 G CA -0.415 44.640 45.100 -0.076 0.000 0.897 238 G HN 0.415 nan 8.290 nan 0.000 0.520 239 P HA 0.092 nan 4.420 nan 0.000 0.219 239 P C 1.292 178.458 177.300 -0.223 0.000 1.150 239 P CA 1.223 64.215 63.100 -0.180 0.000 0.814 239 P CB 0.027 31.616 31.700 -0.184 0.000 0.787 240 K N 0.076 120.238 120.400 -0.395 0.000 2.546 240 K HA 0.030 4.351 4.320 0.000 0.000 0.198 240 K C 0.688 177.192 176.600 -0.160 0.000 1.028 240 K CA -0.048 56.009 56.287 -0.383 0.000 1.150 240 K CB -0.181 31.834 32.500 -0.810 0.000 0.876 240 K HN 0.163 nan 8.250 nan 0.000 0.508 241 K N 0.800 121.138 120.400 -0.105 0.000 2.489 241 K HA -0.062 4.258 4.320 0.000 0.000 0.278 241 K C 0.773 177.321 176.600 -0.087 0.000 1.000 241 K CA 0.917 57.192 56.287 -0.020 0.000 1.012 241 K CB 0.260 32.770 32.500 0.018 0.000 0.903 241 K HN 0.434 nan 8.250 nan 0.000 0.485 242 G N 2.557 111.214 108.800 -0.239 0.000 2.179 242 G HA2 -0.235 3.725 3.960 0.000 0.000 0.257 242 G HA3 -0.235 3.725 3.960 0.000 0.000 0.257 242 G C 0.066 174.721 174.900 -0.408 0.000 1.010 242 G CA 0.635 45.512 45.100 -0.372 0.000 0.736 242 G HN 0.627 nan 8.290 nan 0.000 0.513 243 T N -0.049 114.268 114.554 -0.395 0.000 2.885 243 T HA 0.789 5.139 4.350 0.000 0.000 0.285 243 T C 0.222 174.835 174.700 -0.145 0.000 1.019 243 T CA 0.544 62.551 62.100 -0.155 0.000 1.010 243 T CB 1.653 70.500 68.868 -0.035 0.000 1.022 243 T HN 1.367 nan 8.240 nan 0.000 0.466 244 A N 2.817 125.623 122.820 -0.023 0.000 2.384 244 A HA 0.927 5.247 4.320 0.000 0.000 0.312 244 A C -1.007 176.605 177.584 0.047 0.000 1.113 244 A CA -0.798 51.251 52.037 0.020 0.000 0.779 244 A CB 1.219 20.267 19.000 0.081 0.000 1.307 244 A HN 0.850 nan 8.150 nan 0.000 0.436 245 E N -0.101 120.101 120.200 0.003 0.000 2.392 245 E HA 0.495 4.845 4.350 0.000 0.000 0.279 245 E C -1.554 175.010 176.600 -0.060 0.000 0.964 245 E CA -1.035 55.371 56.400 0.009 0.000 0.777 245 E CB 1.611 31.368 29.700 0.095 0.000 1.249 245 E HN 0.274 nan 8.360 nan 0.000 0.449 246 V N 2.517 122.404 119.914 -0.046 0.000 2.508 246 V HA -0.011 4.109 4.120 0.000 0.000 0.281 246 V C 0.627 176.660 176.094 -0.102 0.000 1.041 246 V CA 0.124 62.378 62.300 -0.077 0.000 1.016 246 V CB 0.858 32.648 31.823 -0.054 0.000 0.984 246 V HN 0.703 nan 8.190 nan 0.000 0.478 247 L N 6.504 127.631 121.223 -0.160 0.000 2.185 247 L HA 0.404 4.744 4.340 0.000 0.000 0.198 247 L C 0.554 177.329 176.870 -0.159 0.000 1.079 247 L CA 1.596 56.330 54.840 -0.176 0.000 0.780 247 L CB 0.523 42.428 42.059 -0.256 0.000 0.955 247 L HN 0.463 nan 8.230 nan 0.000 0.462 248 V N -0.336 119.439 119.914 -0.231 0.000 3.049 248 V HA 0.394 4.514 4.120 0.000 0.000 0.309 248 V C -1.147 174.818 176.094 -0.214 0.000 1.148 248 V CA -0.949 61.217 62.300 -0.223 0.000 0.990 248 V CB 2.213 33.844 31.823 -0.319 0.000 1.039 248 V HN 0.181 nan 8.190 nan 0.000 0.430 249 K N 4.956 125.268 120.400 -0.148 0.000 2.183 249 K HA 0.638 4.958 4.320 0.000 0.000 0.274 249 K C -1.287 175.243 176.600 -0.118 0.000 1.009 249 K CA -0.595 55.623 56.287 -0.114 0.000 0.888 249 K CB 1.386 33.849 32.500 -0.062 0.000 1.078 249 K HN 0.392 nan 8.250 nan 0.000 0.459 250 I N 4.500 125.008 120.570 -0.104 0.000 2.545 250 I HA 0.322 4.492 4.170 0.000 0.000 0.292 250 I C -2.454 173.663 176.117 -0.000 0.000 1.040 250 I CA -3.590 57.664 61.300 -0.076 0.000 1.068 250 I CB 1.238 39.171 38.000 -0.111 0.000 1.251 250 I HN 0.324 nan 8.210 nan 0.000 0.424 251 P HA 0.119 nan 4.420 nan 0.000 0.267 251 P C -0.400 176.920 177.300 0.033 0.000 1.209 251 P CA 0.042 63.205 63.100 0.105 0.000 0.763 251 P CB 0.124 31.824 31.700 -0.000 0.000 0.816 252 N N 1.036 119.693 118.700 -0.072 0.000 2.650 252 N HA -0.147 4.593 4.740 0.000 0.000 0.272 252 N C -2.266 173.047 175.510 -0.329 0.000 1.058 252 N CA 0.194 52.795 53.050 -0.749 0.000 0.765 252 N CB -0.986 37.082 38.487 -0.698 0.000 0.902 252 N HN 0.364 nan 8.380 nan 0.000 0.551 253 P HA 0.217 nan 4.420 nan 0.000 0.284 253 P C 0.633 177.993 177.300 0.099 0.000 1.253 253 P CA -0.076 63.008 63.100 -0.026 0.000 0.800 253 P CB 1.363 33.032 31.700 -0.051 0.000 0.961 254 G N 2.640 111.493 108.800 0.087 0.000 3.441 254 G HA2 0.122 4.082 3.960 0.000 0.000 0.195 254 G HA3 0.122 4.082 3.960 0.000 0.000 0.195 254 G C 0.044 175.026 174.900 0.138 0.000 1.633 254 G CA -0.038 45.132 45.100 0.117 0.000 0.895 254 G HN 0.491 nan 8.290 nan 0.000 0.654 255 N N -0.191 118.607 118.700 0.163 0.000 2.483 255 N HA 0.368 5.109 4.740 0.000 0.000 0.269 255 N C -0.889 174.737 175.510 0.194 0.000 1.209 255 N CA -0.239 52.929 53.050 0.196 0.000 0.969 255 N CB 0.930 39.521 38.487 0.173 0.000 1.173 255 N HN 0.165 nan 8.380 nan 0.000 0.475 256 I N 2.250 122.944 120.570 0.206 0.000 2.406 256 I HA 0.267 4.437 4.170 0.000 0.000 0.290 256 I C -0.142 176.133 176.117 0.263 0.000 0.999 256 I CA -0.714 60.743 61.300 0.261 0.000 1.124 256 I CB 1.421 39.571 38.000 0.249 0.000 1.289 256 I HN 0.057 nan 8.210 nan 0.000 0.441 257 K N 6.434 127.014 120.400 0.300 0.000 2.394 257 K HA 0.408 4.729 4.320 0.000 0.000 0.260 257 K C -0.455 176.302 176.600 0.262 0.000 0.967 257 K CA -0.728 55.722 56.287 0.271 0.000 0.855 257 K CB 2.061 34.707 32.500 0.244 0.000 1.101 257 K HN 0.541 nan 8.250 nan 0.000 0.433 258 R N 2.494 123.112 120.500 0.198 0.000 2.590 258 R HA 0.021 4.361 4.340 0.000 0.000 0.274 258 R C 0.278 176.541 176.300 -0.062 0.000 1.061 258 R CA 0.141 56.186 56.100 -0.092 0.000 1.081 258 R CB 0.444 30.644 30.300 -0.167 0.000 0.984 258 R HN 0.747 nan 8.270 nan 0.000 0.448 259 N N 2.364 120.973 118.700 -0.151 0.000 2.741 259 N HA 0.221 4.962 4.740 0.000 0.000 0.310 259 N C 0.370 175.807 175.510 -0.121 0.000 1.295 259 N CA -0.128 52.900 53.050 -0.037 0.000 0.893 259 N CB 0.569 39.128 38.487 0.120 0.000 1.247 259 N HN 0.438 nan 8.380 nan 0.000 0.596 260 A N -0.346 122.430 122.820 -0.073 0.000 1.948 260 A HA -0.193 4.128 4.320 0.000 0.000 0.220 260 A C 1.167 178.654 177.584 -0.161 0.000 1.177 260 A CA 1.965 53.942 52.037 -0.100 0.000 0.636 260 A CB -0.935 18.018 19.000 -0.079 0.000 0.815 260 A HN 0.736 nan 8.150 nan 0.000 0.449 261 D N -1.641 118.634 120.400 -0.209 0.000 2.348 261 D HA 0.226 4.866 4.640 0.000 0.000 0.216 261 D C 1.468 177.449 176.300 -0.533 0.000 0.970 261 D CA 1.267 55.049 54.000 -0.362 0.000 0.889 261 D CB -0.052 40.493 40.800 -0.425 0.000 0.912 261 D HN 0.670 nan 8.370 nan 0.000 0.524 262 G N 0.014 108.536 108.800 -0.462 0.000 2.175 262 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 262 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 262 G C 0.380 174.843 174.900 -0.729 0.000 0.982 262 G CA -0.168 44.632 45.100 -0.501 0.000 0.641 262 G HN 0.333 nan 8.290 nan 0.000 0.527 263 H N -0.620 118.105 119.070 -0.575 0.000 2.548 263 H HA 0.688 5.244 4.556 0.000 0.000 0.366 263 H C 0.059 174.729 175.328 -1.096 0.000 1.433 263 H CA -0.490 55.147 56.048 -0.685 0.000 1.443 263 H CB 0.182 29.712 29.762 -0.387 0.000 1.594 263 H HN 0.143 nan 8.280 nan 0.000 0.608 264 F N -0.855 118.853 119.950 -0.403 0.000 2.540 264 F HA 0.240 4.767 4.527 0.000 0.000 0.317 264 F C -0.614 174.844 175.800 -0.570 0.000 1.104 264 F CA -0.745 56.924 58.000 -0.553 0.000 0.913 264 F CB 1.174 39.572 39.000 -1.003 0.000 1.170 264 F HN 0.319 nan 8.300 nan 0.000 0.450 265 W N 3.032 124.333 121.300 0.001 0.000 2.529 265 W HA 0.740 5.400 4.660 0.000 0.000 0.321 265 W C -0.994 175.642 176.519 0.194 0.000 1.047 265 W CA -0.966 56.432 57.345 0.088 0.000 1.216 265 W CB 1.902 31.403 29.460 0.068 0.000 1.357 265 W HN 0.329 nan 8.180 nan 0.000 0.489 266 V N 3.837 124.093 119.914 0.571 0.000 2.823 266 V HA 0.601 4.721 4.120 0.000 0.000 0.312 266 V C -0.277 176.020 176.094 0.339 0.000 1.072 266 V CA -0.803 61.755 62.300 0.430 0.000 0.937 266 V CB 2.113 34.211 31.823 0.458 0.000 1.013 266 V HN 0.505 nan 8.190 nan 0.000 0.430 267 S N 3.818 119.582 115.700 0.106 0.000 2.562 267 S HA 0.601 5.071 4.470 0.000 0.000 0.275 267 S C -0.162 174.397 174.600 -0.068 0.000 1.281 267 S CA -0.285 57.784 58.200 -0.218 0.000 1.045 267 S CB 1.413 63.967 63.200 -1.077 0.000 0.962 267 S HN 1.152 nan 8.310 nan 0.000 0.503 268 S N 1.771 117.549 115.700 0.129 0.000 2.707 268 S HA 0.472 4.943 4.470 0.000 0.000 0.312 268 S C -0.563 174.180 174.600 0.239 0.000 1.116 268 S CA -0.667 57.623 58.200 0.149 0.000 1.078 268 S CB 0.808 64.106 63.200 0.164 0.000 0.997 268 S HN 0.662 nan 8.310 nan 0.000 0.477 269 S N 4.009 119.808 115.700 0.165 0.000 2.835 269 S HA 0.201 4.671 4.470 0.000 0.000 0.194 269 S C -0.012 174.643 174.600 0.093 0.000 1.364 269 S CA -0.462 57.872 58.200 0.223 0.000 1.167 269 S CB -0.062 63.367 63.200 0.382 0.000 1.223 269 S HN 0.856 nan 8.310 nan 0.000 0.512 270 E N 2.360 122.602 120.200 0.071 0.000 2.752 270 E HA -0.094 4.256 4.350 0.000 0.000 0.241 270 E C -0.326 176.269 176.600 -0.008 0.000 1.016 270 E CA 0.488 56.900 56.400 0.020 0.000 0.952 270 E CB 0.315 30.027 29.700 0.019 0.000 0.921 270 E HN 0.467 nan 8.360 nan 0.000 0.515 271 E N 5.573 125.774 120.200 0.003 0.000 1.941 271 E HA 0.027 4.377 4.350 0.000 0.000 0.275 271 E C 0.868 177.469 176.600 0.001 0.000 1.113 271 E CA -0.216 56.194 56.400 0.017 0.000 0.878 271 E CB 0.610 30.367 29.700 0.094 0.000 1.070 271 E HN 0.646 nan 8.360 nan 0.000 0.399 272 L N 1.827 123.046 121.223 -0.006 0.000 2.191 272 L HA -0.149 4.191 4.340 0.000 0.000 0.212 272 L C 1.053 177.922 176.870 -0.001 0.000 1.103 272 L CA 0.911 55.746 54.840 -0.009 0.000 0.769 272 L CB -0.061 41.996 42.059 -0.005 0.000 0.908 272 L HN 0.392 nan 8.230 nan 0.000 0.438 273 D N -0.377 120.032 120.400 0.015 0.000 2.363 273 D HA 0.138 4.778 4.640 0.000 0.000 0.214 273 D C 1.426 177.746 176.300 0.033 0.000 1.093 273 D CA 0.804 54.819 54.000 0.025 0.000 0.837 273 D CB 0.901 41.725 40.800 0.039 0.000 0.948 273 D HN 0.324 nan 8.370 nan 0.000 0.507 274 G N 2.213 111.031 108.800 0.031 0.000 2.136 274 G HA2 -0.254 3.707 3.960 0.000 0.000 0.242 274 G HA3 -0.254 3.707 3.960 0.000 0.000 0.242 274 G C 0.137 175.080 174.900 0.071 0.000 0.989 274 G CA 0.350 45.475 45.100 0.040 0.000 0.682 274 G HN 0.501 nan 8.290 nan 0.000 0.522 275 N N -1.816 116.936 118.700 0.086 0.000 3.127 275 N HA 0.246 4.987 4.740 0.000 0.000 0.239 275 N C 1.331 176.891 175.510 0.083 0.000 1.407 275 N CA -0.417 52.685 53.050 0.087 0.000 0.891 275 N CB 0.081 38.619 38.487 0.085 0.000 1.447 275 N HN 0.448 nan 8.380 nan 0.000 0.507 276 M N -0.231 119.346 119.600 -0.037 0.000 2.279 276 M HA -0.061 4.419 4.480 0.000 0.000 0.264 276 M C -0.080 176.178 176.300 -0.071 0.000 1.062 276 M CA 1.401 56.665 55.300 -0.060 0.000 1.099 276 M CB -0.661 31.715 32.600 -0.372 0.000 1.394 276 M HN 0.460 nan 8.290 nan 0.000 0.426 277 H N 0.290 119.443 119.070 0.139 0.000 2.551 277 H HA 0.415 4.971 4.556 0.000 0.000 0.271 277 H C 1.244 176.616 175.328 0.072 0.000 0.984 277 H CA 0.457 56.561 56.048 0.092 0.000 1.164 277 H CB -0.344 29.454 29.762 0.061 0.000 1.437 277 H HN 0.497 nan 8.280 nan 0.000 0.550 278 G N 0.867 109.752 108.800 0.142 0.000 2.510 278 G HA2 0.318 4.279 3.960 0.000 0.000 0.280 278 G HA3 0.318 4.279 3.960 0.000 0.000 0.280 278 G C 0.022 174.953 174.900 0.053 0.000 1.386 278 G CA -0.800 44.355 45.100 0.091 0.000 1.047 278 G HN 0.149 nan 8.290 nan 0.000 0.527 279 R N -1.558 118.958 120.500 0.027 0.000 2.490 279 R HA 0.442 4.782 4.340 0.000 0.000 0.280 279 R C -0.866 175.416 176.300 -0.030 0.000 1.077 279 R CA -0.252 55.849 56.100 0.002 0.000 1.065 279 R CB 1.297 31.600 30.300 0.005 0.000 1.003 279 R HN 0.151 nan 8.270 nan 0.000 0.470 280 V N 1.990 121.865 119.914 -0.065 0.000 2.531 280 V HA 0.129 4.249 4.120 0.000 0.000 0.301 280 V C -0.670 175.398 176.094 -0.044 0.000 1.034 280 V CA -0.664 61.562 62.300 -0.123 0.000 0.865 280 V CB 1.911 33.546 31.823 -0.313 0.000 0.995 280 V HN 0.693 nan 8.190 nan 0.000 0.424 281 D N 6.109 126.504 120.400 -0.009 0.000 2.485 281 D HA 0.341 4.981 4.640 0.000 0.000 0.256 281 D C -2.620 173.729 176.300 0.082 0.000 1.141 281 D CA -1.812 52.206 54.000 0.029 0.000 0.942 281 D CB 1.680 42.496 40.800 0.026 0.000 1.003 281 D HN 0.253 nan 8.370 nan 0.000 0.507 282 P HA 0.187 nan 4.420 nan 0.000 0.276 282 P C -0.739 176.650 177.300 0.148 0.000 1.243 282 P CA -0.141 63.087 63.100 0.213 0.000 0.768 282 P CB 0.820 32.568 31.700 0.080 0.000 0.856 283 K N 1.787 122.375 120.400 0.314 0.000 2.427 283 K HA 0.596 4.916 4.320 0.000 0.000 0.252 283 K C 0.094 176.971 176.600 0.461 0.000 0.931 283 K CA -0.839 55.599 56.287 0.250 0.000 0.793 283 K CB 2.480 35.100 32.500 0.199 0.000 1.211 283 K HN 0.433 nan 8.250 nan 0.000 0.426 284 G N 2.711 111.746 108.800 0.391 0.000 2.339 284 G HA2 0.505 4.466 3.960 0.000 0.000 0.287 284 G HA3 0.505 4.466 3.960 0.000 0.000 0.287 284 G C -0.407 174.885 174.900 0.654 0.000 1.163 284 G CA -0.405 45.032 45.100 0.562 0.000 0.872 284 G HN 0.459 nan 8.290 nan 0.000 0.464 285 I N 1.510 122.443 120.570 0.605 0.000 2.436 285 I HA 0.334 4.505 4.170 0.000 0.000 0.289 285 I C -0.031 176.142 176.117 0.093 0.000 1.010 285 I CA -0.798 60.698 61.300 0.326 0.000 1.098 285 I CB 2.389 40.536 38.000 0.245 0.000 1.266 285 I HN 0.359 nan 8.210 nan 0.000 0.434 286 K N 7.406 127.512 120.400 -0.490 0.000 2.185 286 K HA 0.630 4.950 4.320 0.000 0.000 0.269 286 K C -1.270 175.167 176.600 -0.271 0.000 0.987 286 K CA -0.353 55.405 56.287 -0.882 0.000 0.865 286 K CB 1.061 32.594 32.500 -1.612 0.000 1.090 286 K HN 0.491 nan 8.250 nan 0.000 0.450 287 F N 0.578 120.381 119.950 -0.245 0.000 2.706 287 F HA 0.599 5.127 4.527 0.000 0.000 0.328 287 F C -0.952 174.828 175.800 -0.033 0.000 1.123 287 F CA -1.171 56.751 58.000 -0.130 0.000 0.978 287 F CB 0.856 39.827 39.000 -0.050 0.000 1.404 287 F HN 0.505 nan 8.300 nan 0.000 0.497 288 D N -1.173 119.321 120.400 0.156 0.000 2.497 288 D HA 0.185 4.825 4.640 0.000 0.000 0.243 288 D C 0.217 176.649 176.300 0.220 0.000 1.039 288 D CA -0.486 53.595 54.000 0.135 0.000 1.052 288 D CB 1.146 41.958 40.800 0.020 0.000 1.344 288 D HN 0.841 nan 8.370 nan 0.000 0.553 289 E N -0.615 119.622 120.200 0.063 0.000 2.472 289 E HA -0.113 4.238 4.350 0.000 0.000 0.200 289 E C 0.176 176.575 176.600 -0.335 0.000 1.046 289 E CA 0.687 57.037 56.400 -0.085 0.000 0.871 289 E CB -0.528 29.161 29.700 -0.018 0.000 0.806 289 E HN 0.318 nan 8.360 nan 0.000 0.533 290 F N 0.837 120.862 119.950 0.126 0.000 2.639 290 F HA 0.390 4.918 4.527 0.000 0.000 0.300 290 F C 1.410 177.236 175.800 0.042 0.000 1.109 290 F CA -0.361 57.677 58.000 0.065 0.000 1.335 290 F CB 0.511 39.558 39.000 0.079 0.000 1.014 290 F HN 0.090 nan 8.300 nan 0.000 0.537 291 G N 1.543 110.449 108.800 0.177 0.000 2.323 291 G HA2 -0.353 3.607 3.960 0.000 0.000 0.292 291 G HA3 -0.353 3.607 3.960 0.000 0.000 0.292 291 G C -0.151 174.813 174.900 0.106 0.000 1.040 291 G CA 0.006 45.164 45.100 0.096 0.000 0.942 291 G HN 0.493 nan 8.290 nan 0.000 0.506 292 N N -0.622 118.184 118.700 0.177 0.000 2.400 292 N HA 0.537 5.277 4.740 0.000 0.000 0.288 292 N C 0.479 176.051 175.510 0.103 0.000 1.024 292 N CA -0.901 52.221 53.050 0.119 0.000 0.894 292 N CB 1.129 39.696 38.487 0.132 0.000 1.173 292 N HN 0.168 nan 8.380 nan 0.000 0.487 293 I N 3.801 124.405 120.570 0.056 0.000 2.379 293 I HA 0.017 4.187 4.170 0.000 0.000 0.290 293 I C 0.803 176.914 176.117 -0.010 0.000 1.063 293 I CA 0.083 61.407 61.300 0.040 0.000 1.351 293 I CB 0.626 38.640 38.000 0.023 0.000 1.410 293 I HN 0.572 nan 8.210 nan 0.000 0.505 294 L N 5.020 126.198 121.223 -0.075 0.000 2.470 294 L HA 0.316 4.657 4.340 0.000 0.000 0.219 294 L C 0.671 177.490 176.870 -0.085 0.000 1.071 294 L CA 0.438 55.206 54.840 -0.121 0.000 0.850 294 L CB 0.133 42.027 42.059 -0.275 0.000 1.040 294 L HN 0.609 nan 8.230 nan 0.000 0.475 295 E N -0.744 119.393 120.200 -0.104 0.000 2.390 295 E HA 0.508 4.858 4.350 0.000 0.000 0.280 295 E C -1.757 174.864 176.600 0.035 0.000 0.992 295 E CA -0.446 55.940 56.400 -0.024 0.000 0.790 295 E CB 3.105 32.806 29.700 0.002 0.000 1.248 295 E HN -0.283 nan 8.360 nan 0.000 0.447 296 V N 4.144 124.140 119.914 0.136 0.000 2.509 296 V HA 0.347 4.468 4.120 0.000 0.000 0.289 296 V C -1.027 175.186 176.094 0.198 0.000 1.026 296 V CA -0.697 61.708 62.300 0.175 0.000 0.872 296 V CB 1.351 33.242 31.823 0.113 0.000 1.017 296 V HN 0.501 nan 8.190 nan 0.000 0.436 297 I N 5.595 126.316 120.570 0.251 0.000 2.359 297 I HA 0.414 4.584 4.170 0.000 0.000 0.284 297 I C -2.589 173.585 176.117 0.094 0.000 1.018 297 I CA -2.591 58.803 61.300 0.157 0.000 1.173 297 I CB 1.546 39.618 38.000 0.120 0.000 1.326 297 I HN 0.319 nan 8.210 nan 0.000 0.462 298 P HA 0.140 nan 4.420 nan 0.000 0.263 298 P C -0.059 177.226 177.300 -0.026 0.000 1.195 298 P CA -0.034 63.082 63.100 0.027 0.000 0.762 298 P CB 0.532 32.252 31.700 0.033 0.000 0.799 299 L N 6.176 127.345 121.223 -0.090 0.000 2.426 299 L HA 0.225 4.565 4.340 0.000 0.000 0.271 299 L C -1.359 175.502 176.870 -0.015 0.000 1.169 299 L CA -1.581 53.178 54.840 -0.135 0.000 0.836 299 L CB 0.095 41.975 42.059 -0.299 0.000 1.112 299 L HN 0.274 nan 8.230 nan 0.000 0.465 300 P HA 0.325 nan 4.420 nan 0.000 0.279 300 P C -2.704 174.626 177.300 0.051 0.000 1.282 300 P CA -1.883 61.237 63.100 0.034 0.000 0.788 300 P CB -0.148 31.567 31.700 0.025 0.000 1.139 301 P HA 0.103 nan 4.420 nan 0.000 0.269 301 P C -1.880 175.278 177.300 -0.236 0.000 1.209 301 P CA -0.827 62.206 63.100 -0.111 0.000 0.776 301 P CB -0.680 30.968 31.700 -0.085 0.000 0.876 302 P HA 0.191 nan 4.420 nan 0.000 0.243 302 P C -0.268 176.609 177.300 -0.705 0.000 1.672 302 P CA 0.177 62.902 63.100 -0.625 0.000 1.000 302 P CB -0.283 30.930 31.700 -0.810 0.000 1.562 303 F N -0.133 119.756 119.950 -0.103 0.000 2.717 303 F HA 0.359 4.887 4.527 0.000 0.000 0.297 303 F C 1.550 177.347 175.800 -0.004 0.000 1.113 303 F CA -0.500 57.488 58.000 -0.020 0.000 1.319 303 F CB -0.693 38.219 39.000 -0.146 0.000 1.097 303 F HN -0.101 nan 8.300 nan 0.000 0.595 304 A N 0.717 123.596 122.820 0.099 0.000 2.567 304 A HA 0.363 4.683 4.320 0.000 0.000 0.240 304 A C 1.635 179.253 177.584 0.057 0.000 1.053 304 A CA 1.044 53.115 52.037 0.056 0.000 0.755 304 A CB -0.865 18.150 19.000 0.024 0.000 0.978 304 A HN 1.013 nan 8.150 nan 0.000 0.507 305 G N 1.788 110.614 108.800 0.043 0.000 2.241 305 G HA2 -0.214 3.746 3.960 0.000 0.000 0.244 305 G HA3 -0.214 3.746 3.960 0.000 0.000 0.244 305 G C 0.110 175.014 174.900 0.007 0.000 0.998 305 G CA 0.626 45.738 45.100 0.020 0.000 0.621 305 G HN 0.881 nan 8.290 nan 0.000 0.519 306 E N 0.032 120.273 120.200 0.070 0.000 2.227 306 E HA 0.572 4.923 4.350 0.000 0.000 0.268 306 E C -0.221 176.462 176.600 0.138 0.000 0.990 306 E CA -0.943 55.493 56.400 0.060 0.000 0.856 306 E CB 0.754 30.549 29.700 0.158 0.000 1.159 306 E HN 0.499 nan 8.360 nan 0.000 0.401 307 H N 0.731 119.899 119.070 0.164 0.000 2.790 307 H HA 0.153 4.709 4.556 0.000 0.000 0.358 307 H C -0.434 175.246 175.328 0.586 0.000 1.103 307 H CA 0.452 56.710 56.048 0.351 0.000 1.426 307 H CB 0.216 30.156 29.762 0.297 0.000 1.424 307 H HN 0.333 nan 8.280 nan 0.000 0.599 308 F N -0.550 119.643 119.950 0.405 0.000 2.654 308 F HA 0.504 5.031 4.527 0.000 0.000 0.334 308 F C 0.436 176.432 175.800 0.327 0.000 1.078 308 F CA -0.984 57.235 58.000 0.365 0.000 0.986 308 F CB 1.464 40.603 39.000 0.233 0.000 1.362 308 F HN 0.291 nan 8.300 nan 0.000 0.498 309 E N -0.153 120.149 120.200 0.171 0.000 2.206 309 E HA 0.062 4.413 4.350 0.000 0.000 0.195 309 E C -0.448 176.130 176.600 -0.037 0.000 0.935 309 E CA 0.579 57.032 56.400 0.089 0.000 0.875 309 E CB 0.304 30.104 29.700 0.166 0.000 0.841 309 E HN 0.763 nan 8.360 nan 0.000 0.477 310 Q N -0.171 119.651 119.800 0.037 0.000 2.472 310 Q HA 0.556 4.897 4.340 0.000 0.000 0.281 310 Q C -1.510 174.662 176.000 0.286 0.000 0.997 310 Q CA -0.762 55.106 55.803 0.108 0.000 0.828 310 Q CB 1.753 30.583 28.738 0.152 0.000 1.443 310 Q HN 0.065 nan 8.270 nan 0.000 0.390 311 I N 1.076 121.797 120.570 0.251 0.000 2.466 311 I HA 0.497 4.667 4.170 0.000 0.000 0.289 311 I C -1.745 174.386 176.117 0.024 0.000 1.026 311 I CA -0.199 61.173 61.300 0.120 0.000 1.078 311 I CB 2.006 40.064 38.000 0.096 0.000 1.249 311 I HN 0.813 nan 8.210 nan 0.000 0.429 312 Q N 6.318 126.101 119.800 -0.029 0.000 2.285 312 Q HA 0.372 4.713 4.340 0.000 0.000 0.269 312 Q C -1.533 174.455 176.000 -0.020 0.000 1.030 312 Q CA -0.664 55.168 55.803 0.048 0.000 0.788 312 Q CB 1.743 30.610 28.738 0.215 0.000 1.266 312 Q HN 0.764 nan 8.270 nan 0.000 0.438 313 E N 2.698 122.856 120.200 -0.070 0.000 2.283 313 E HA 0.216 4.566 4.350 0.000 0.000 0.278 313 E C -1.564 175.068 176.600 0.052 0.000 1.027 313 E CA -0.348 56.013 56.400 -0.066 0.000 0.843 313 E CB 0.771 30.479 29.700 0.012 0.000 1.062 313 E HN 0.635 nan 8.360 nan 0.000 0.401 314 H N 3.685 122.702 119.070 -0.087 0.000 3.083 314 H HA 0.122 4.679 4.556 0.000 0.000 0.339 314 H C -1.207 174.025 175.328 -0.161 0.000 1.020 314 H CA -0.425 55.446 56.048 -0.295 0.000 1.360 314 H CB 0.682 29.857 29.762 -0.978 0.000 1.811 314 H HN 0.593 nan 8.280 nan 0.000 0.493 315 D N 4.391 124.448 120.400 -0.572 0.000 2.689 315 D HA -0.167 4.474 4.640 0.000 0.000 0.237 315 D C 0.970 177.207 176.300 -0.105 0.000 1.148 315 D CA 1.874 55.672 54.000 -0.337 0.000 0.656 315 D CB -1.124 39.487 40.800 -0.315 0.000 1.050 315 D HN 1.225 nan 8.370 nan 0.000 0.426 316 G N -0.566 108.225 108.800 -0.015 0.000 2.203 316 G HA2 -0.309 3.652 3.960 0.000 0.000 0.263 316 G HA3 -0.309 3.652 3.960 0.000 0.000 0.263 316 G C 0.333 175.284 174.900 0.085 0.000 1.012 316 G CA 0.714 45.883 45.100 0.115 0.000 0.749 316 G HN 0.499 nan 8.290 nan 0.000 0.512 317 L N -0.483 120.741 121.223 0.001 0.000 2.346 317 L HA 0.630 4.971 4.340 0.000 0.000 0.274 317 L C 0.307 177.052 176.870 -0.208 0.000 1.007 317 L CA -1.016 53.748 54.840 -0.126 0.000 0.818 317 L CB 1.932 43.892 42.059 -0.165 0.000 1.284 317 L HN -0.015 nan 8.230 nan 0.000 0.424 318 L N 3.286 124.277 121.223 -0.387 0.000 2.276 318 L HA 0.384 4.724 4.340 0.000 0.000 0.286 318 L C -1.031 175.548 176.870 -0.485 0.000 1.024 318 L CA -0.423 54.135 54.840 -0.470 0.000 0.826 318 L CB 0.773 42.433 42.059 -0.664 0.000 1.211 318 L HN 0.402 nan 8.230 nan 0.000 0.422 319 Y N 4.054 124.111 120.300 -0.406 0.000 2.350 319 Y HA 0.356 4.906 4.550 0.000 0.000 0.340 319 Y C 0.203 175.912 175.900 -0.318 0.000 1.006 319 Y CA -0.227 57.546 58.100 -0.546 0.000 1.166 319 Y CB 1.084 39.033 38.460 -0.852 0.000 1.168 319 Y HN 0.420 nan 8.280 nan 0.000 0.502 320 I N 3.506 123.964 120.570 -0.187 0.000 2.312 320 I HA 0.334 4.504 4.170 0.000 0.000 0.290 320 I C 0.668 176.949 176.117 0.273 0.000 1.008 320 I CA -0.015 61.240 61.300 -0.075 0.000 1.226 320 I CB 1.070 38.686 38.000 -0.639 0.000 1.371 320 I HN 0.728 nan 8.210 nan 0.000 0.468 321 G N 3.648 112.693 108.800 0.409 0.000 2.338 321 G HA2 0.535 4.495 3.960 0.000 0.000 0.298 321 G HA3 0.535 4.495 3.960 0.000 0.000 0.298 321 G C -0.588 174.459 174.900 0.245 0.000 1.140 321 G CA -0.135 45.117 45.100 0.254 0.000 0.860 321 G HN 0.449 nan 8.290 nan 0.000 0.470 322 T N 1.022 115.693 114.554 0.195 0.000 2.896 322 T HA 0.449 4.799 4.350 0.000 0.000 0.297 322 T C 0.637 175.340 174.700 0.006 0.000 1.108 322 T CA -0.644 61.627 62.100 0.286 0.000 1.004 322 T CB 1.225 70.417 68.868 0.541 0.000 1.159 322 T HN 0.260 nan 8.240 nan 0.000 0.499 323 L N 2.216 123.316 121.223 -0.204 0.000 2.808 323 L HA 0.421 4.761 4.340 0.000 0.000 0.246 323 L C -0.029 176.235 176.870 -1.011 0.000 1.153 323 L CA -0.003 54.450 54.840 -0.644 0.000 0.956 323 L CB 0.073 41.668 42.059 -0.774 0.000 1.270 323 L HN 0.522 nan 8.230 nan 0.000 0.528 324 F N -1.170 118.764 119.950 -0.027 0.000 2.764 324 F HA 0.379 4.906 4.527 0.000 0.000 0.310 324 F C 0.414 175.796 175.800 -0.696 0.000 1.124 324 F CA -0.435 57.450 58.000 -0.192 0.000 1.252 324 F CB 0.115 39.018 39.000 -0.161 0.000 1.010 324 F HN 0.002 nan 8.300 nan 0.000 0.518 325 H N -1.343 117.496 119.070 -0.385 0.000 3.046 325 H HA 0.368 4.924 4.556 0.000 0.000 0.361 325 H C 0.448 175.247 175.328 -0.881 0.000 1.235 325 H CA -0.661 55.160 56.048 -0.379 0.000 1.146 325 H CB 1.824 31.526 29.762 -0.101 0.000 1.859 325 H HN 0.009 nan 8.280 nan 0.000 0.548 326 G N 0.821 109.450 108.800 -0.285 0.000 3.448 326 G HA2 0.209 4.169 3.960 0.000 0.000 0.261 326 G HA3 0.209 4.169 3.960 0.000 0.000 0.261 326 G C -0.261 174.620 174.900 -0.033 0.000 1.173 326 G CA 0.027 45.044 45.100 -0.138 0.000 0.835 326 G HN 0.263 nan 8.290 nan 0.000 0.534 327 S N -0.869 114.834 115.700 0.006 0.000 2.542 327 S HA 0.488 4.959 4.470 0.000 0.000 0.293 327 S C -0.360 174.311 174.600 0.118 0.000 1.089 327 S CA -0.451 57.777 58.200 0.046 0.000 0.961 327 S CB 2.501 65.718 63.200 0.028 0.000 1.062 327 S HN -0.025 nan 8.310 nan 0.000 0.483 328 V N 2.499 122.503 119.914 0.149 0.000 2.455 328 V HA 0.478 4.598 4.120 0.000 0.000 0.273 328 V C 0.887 177.042 176.094 0.102 0.000 1.045 328 V CA -0.259 62.163 62.300 0.203 0.000 0.976 328 V CB 0.703 32.694 31.823 0.280 0.000 0.993 328 V HN 0.947 nan 8.190 nan 0.000 0.475 329 G N 5.493 114.382 108.800 0.148 0.000 2.322 329 G HA2 0.670 4.630 3.960 0.000 0.000 0.309 329 G HA3 0.670 4.630 3.960 0.000 0.000 0.309 329 G C -0.786 173.973 174.900 -0.236 0.000 1.121 329 G CA -0.434 44.723 45.100 0.095 0.000 0.886 329 G HN 0.628 nan 8.290 nan 0.000 0.447 330 I N 2.093 122.479 120.570 -0.307 0.000 2.433 330 I HA 0.342 4.512 4.170 0.000 0.000 0.292 330 I C -0.204 175.715 176.117 -0.330 0.000 1.001 330 I CA -0.618 60.377 61.300 -0.508 0.000 1.119 330 I CB 2.001 39.602 38.000 -0.665 0.000 1.289 330 I HN 0.208 nan 8.210 nan 0.000 0.438 331 L N 5.999 127.019 121.223 -0.339 0.000 2.322 331 L HA 0.562 4.902 4.340 0.000 0.000 0.279 331 L C -0.376 176.372 176.870 -0.203 0.000 1.036 331 L CA -1.125 53.577 54.840 -0.230 0.000 0.807 331 L CB 1.330 43.258 42.059 -0.218 0.000 1.226 331 L HN 0.220 nan 8.230 nan 0.000 0.433 332 V N 2.692 122.539 119.914 -0.113 0.000 2.339 332 V HA 0.120 4.240 4.120 0.000 0.000 0.261 332 V C 0.308 176.426 176.094 0.040 0.000 1.058 332 V CA -0.451 61.821 62.300 -0.047 0.000 0.897 332 V CB -0.236 31.566 31.823 -0.034 0.000 1.052 332 V HN 0.463 nan 8.190 nan 0.000 0.480 333 Y N 0.000 120.256 120.300 -0.073 0.000 2.660 333 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 333 Y CA 0.000 58.089 58.100 -0.018 0.000 1.940 333 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 333 Y HN 0.000 nan 8.280 nan 0.000 0.758