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 3jyi_1_D DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRVD AGQEQLGRRI HYSQNDLVEY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELGEAIPN DATA SEQUENCE DERDTTMPAA MATTLRKLLT GELLTLASRQ QLIDWMEADK VAGPLLRSAL DATA SEQUENCE PAGWFIADKS GAGERGSRGI IAALGPDGKP SRIVVIYTTG SQATMDERNR DATA SEQUENCE QIAEIGASLI KHW 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 26 H HA 0.000 nan 4.556 nan 0.000 0.296 26 H C 0.000 175.258 175.328 -0.116 0.000 0.993 26 H CA 0.000 56.011 56.048 -0.061 0.000 1.023 26 H CB 0.000 29.736 29.762 -0.043 0.000 1.292 27 P HA -0.182 nan 4.420 nan 0.000 0.217 27 P C 1.133 178.331 177.300 -0.168 0.000 1.151 27 P CA 1.351 64.273 63.100 -0.297 0.000 0.849 27 P CB 0.440 31.907 31.700 -0.388 0.000 0.787 28 E N -1.473 118.700 120.200 -0.045 0.000 2.216 28 E HA -0.051 4.299 4.350 0.000 0.000 0.192 28 E C 1.879 178.409 176.600 -0.117 0.000 0.988 28 E CA 1.097 57.420 56.400 -0.129 0.000 0.834 28 E CB -0.957 28.479 29.700 -0.440 0.000 0.772 28 E HN 0.298 nan 8.360 nan 0.000 0.479 29 T N 1.845 116.360 114.554 -0.065 0.000 2.812 29 T HA -0.103 4.247 4.350 0.000 0.000 0.264 29 T C 1.887 176.431 174.700 -0.260 0.000 1.042 29 T CA 0.535 62.568 62.100 -0.112 0.000 1.140 29 T CB -0.216 68.622 68.868 -0.050 0.000 0.870 29 T HN 0.024 nan 8.240 nan 0.000 0.445 30 L N 1.502 122.575 121.223 -0.249 0.000 2.042 30 L HA -0.052 4.288 4.340 0.000 0.000 0.210 30 L C 2.436 179.116 176.870 -0.317 0.000 1.076 30 L CA 1.425 56.077 54.840 -0.312 0.000 0.749 30 L CB -0.790 41.150 42.059 -0.198 0.000 0.893 30 L HN 0.077 nan 8.230 nan 0.000 0.432 31 V N -0.349 119.433 119.914 -0.220 0.000 2.343 31 V HA -0.289 3.831 4.120 0.000 0.000 0.247 31 V C 2.636 178.618 176.094 -0.188 0.000 1.051 31 V CA 1.943 64.131 62.300 -0.186 0.000 1.036 31 V CB -0.645 31.103 31.823 -0.124 0.000 0.654 31 V HN 0.471 nan 8.190 nan 0.000 0.451 32 K N 0.355 120.649 120.400 -0.177 0.000 2.097 32 K HA -0.085 4.235 4.320 0.000 0.000 0.205 32 K C 1.855 178.341 176.600 -0.191 0.000 1.050 32 K CA 1.547 57.745 56.287 -0.147 0.000 0.938 32 K CB -0.726 31.709 32.500 -0.108 0.000 0.718 32 K HN 0.256 nan 8.250 nan 0.000 0.442 33 V N 1.320 121.057 119.914 -0.295 0.000 2.255 33 V HA -0.286 3.834 4.120 0.000 0.000 0.247 33 V C 2.166 178.060 176.094 -0.333 0.000 1.051 33 V CA 2.240 64.338 62.300 -0.336 0.000 1.018 33 V CB -0.422 31.093 31.823 -0.512 0.000 0.641 33 V HN 0.369 nan 8.190 nan 0.000 0.445 34 K N -0.268 119.855 120.400 -0.462 0.000 2.103 34 K HA -0.264 4.056 4.320 0.000 0.000 0.207 34 K C 1.925 178.425 176.600 -0.167 0.000 1.048 34 K CA 1.953 58.015 56.287 -0.374 0.000 0.930 34 K CB -0.330 31.950 32.500 -0.367 0.000 0.716 34 K HN 0.525 nan 8.250 nan 0.000 0.444 35 D N 0.260 120.575 120.400 -0.142 0.000 2.178 35 D HA -0.097 4.543 4.640 0.000 0.000 0.202 35 D C 1.663 177.931 176.300 -0.053 0.000 0.974 35 D CA 1.105 55.058 54.000 -0.080 0.000 0.841 35 D CB 0.083 40.841 40.800 -0.071 0.000 0.953 35 D HN 0.208 nan 8.370 nan 0.000 0.478 36 A N 0.319 123.101 122.820 -0.064 0.000 1.969 36 A HA -0.147 4.173 4.320 0.000 0.000 0.218 36 A C 2.080 179.670 177.584 0.010 0.000 1.169 36 A CA 1.254 53.275 52.037 -0.026 0.000 0.635 36 A CB -0.488 18.495 19.000 -0.029 0.000 0.810 36 A HN 0.283 nan 8.150 nan 0.000 0.445 37 E N 0.093 120.304 120.200 0.018 0.000 2.051 37 E HA -0.205 4.146 4.350 0.000 0.000 0.192 37 E C 1.459 178.087 176.600 0.047 0.000 0.991 37 E CA 1.336 57.777 56.400 0.068 0.000 0.799 37 E CB -0.264 29.504 29.700 0.113 0.000 0.748 37 E HN 0.559 nan 8.360 nan 0.000 0.449 38 D N 0.704 121.117 120.400 0.021 0.000 2.123 38 D HA -0.166 4.474 4.640 0.000 0.000 0.196 38 D C 2.031 178.341 176.300 0.016 0.000 0.992 38 D CA 0.982 54.992 54.000 0.017 0.000 0.833 38 D CB -0.282 40.520 40.800 0.002 0.000 0.954 38 D HN 0.122 nan 8.370 nan 0.000 0.455 39 Q N -0.180 119.625 119.800 0.010 0.000 2.167 39 Q HA 0.017 4.357 4.340 0.000 0.000 0.202 39 Q C 2.390 178.401 176.000 0.018 0.000 0.970 39 Q CA 0.581 56.389 55.803 0.009 0.000 0.855 39 Q CB -0.004 28.735 28.738 0.002 0.000 0.911 39 Q HN 0.397 nan 8.270 nan 0.000 0.438 40 L N -1.172 120.068 121.223 0.028 0.000 2.513 40 L HA 0.229 4.569 4.340 0.000 0.000 0.222 40 L C 0.925 177.821 176.870 0.043 0.000 1.096 40 L CA 0.296 55.158 54.840 0.037 0.000 0.857 40 L CB -0.052 42.037 42.059 0.049 0.000 1.026 40 L HN 0.243 nan 8.230 nan 0.000 0.469 41 G N 1.365 110.192 108.800 0.045 0.000 2.350 41 G HA2 -0.079 3.881 3.960 0.000 0.000 0.298 41 G HA3 -0.079 3.881 3.960 0.000 0.000 0.298 41 G C 0.008 174.944 174.900 0.060 0.000 1.037 41 G CA 0.365 45.493 45.100 0.047 0.000 1.074 41 G HN 0.605 nan 8.290 nan 0.000 0.511 42 A N -0.544 122.325 122.820 0.083 0.000 2.604 42 A HA 0.841 5.161 4.320 0.000 0.000 0.295 42 A C 0.156 177.834 177.584 0.156 0.000 1.067 42 A CA -0.630 51.471 52.037 0.107 0.000 0.683 42 A CB 0.993 20.059 19.000 0.109 0.000 1.281 42 A HN 0.601 nan 8.150 nan 0.000 0.407 43 R N -0.192 120.420 120.500 0.187 0.000 2.734 43 R HA 0.415 4.755 4.340 0.000 0.000 0.266 43 R C -0.870 175.663 176.300 0.389 0.000 1.044 43 R CA 0.165 56.433 56.100 0.281 0.000 1.128 43 R CB 0.511 30.960 30.300 0.248 0.000 1.010 43 R HN 0.406 nan 8.270 nan 0.000 0.461 44 V N 1.366 121.530 119.914 0.417 0.000 2.577 44 V HA 0.415 4.535 4.120 0.000 0.000 0.303 44 V C 0.251 176.526 176.094 0.301 0.000 1.042 44 V CA -0.818 61.663 62.300 0.302 0.000 0.872 44 V CB 2.060 34.022 31.823 0.232 0.000 0.998 44 V HN 0.956 nan 8.190 nan 0.000 0.423 45 G N 2.707 111.408 108.800 -0.165 0.000 2.389 45 G HA2 0.630 4.590 3.960 0.000 0.000 0.328 45 G HA3 0.630 4.590 3.960 0.000 0.000 0.328 45 G C -1.732 173.215 174.900 0.077 0.000 1.133 45 G CA -0.438 44.585 45.100 -0.129 0.000 0.891 45 G HN 0.711 nan 8.290 nan 0.000 0.485 46 Y N 1.370 121.704 120.300 0.058 0.000 2.390 46 Y HA 0.621 5.171 4.550 0.000 0.000 0.324 46 Y C -1.344 174.597 175.900 0.069 0.000 1.151 46 Y CA -0.996 57.136 58.100 0.054 0.000 1.053 46 Y CB 1.576 40.099 38.460 0.104 0.000 1.277 46 Y HN 0.620 nan 8.280 nan 0.000 0.432 47 I N 4.660 124.949 120.570 -0.468 0.000 2.894 47 I HA 0.486 4.656 4.170 0.000 0.000 0.302 47 I C -1.720 174.092 176.117 -0.508 0.000 1.188 47 I CA -0.658 60.453 61.300 -0.314 0.000 1.014 47 I CB 2.327 40.269 38.000 -0.097 0.000 1.242 47 I HN 0.780 nan 8.210 nan 0.000 0.430 48 E N 6.625 126.678 120.200 -0.244 0.000 2.265 48 E HA 0.491 4.841 4.350 0.000 0.000 0.262 48 E C -1.978 174.572 176.600 -0.083 0.000 0.889 48 E CA -0.544 55.750 56.400 -0.175 0.000 0.789 48 E CB 1.620 31.285 29.700 -0.059 0.000 1.221 48 E HN 0.491 nan 8.360 nan 0.000 0.414 49 L N 3.167 124.349 121.223 -0.068 0.000 2.346 49 L HA 0.395 4.735 4.340 0.000 0.000 0.274 49 L C -0.063 176.791 176.870 -0.027 0.000 1.007 49 L CA -0.945 53.872 54.840 -0.038 0.000 0.818 49 L CB 1.818 43.862 42.059 -0.024 0.000 1.284 49 L HN 0.601 nan 8.230 nan 0.000 0.424 50 D N 2.184 122.569 120.400 -0.025 0.000 2.371 50 D HA 0.000 4.640 4.640 0.000 0.000 0.256 50 D C 0.841 177.145 176.300 0.007 0.000 1.193 50 D CA -0.352 53.640 54.000 -0.013 0.000 0.881 50 D CB 1.595 42.384 40.800 -0.018 0.000 1.143 50 D HN 0.384 nan 8.370 nan 0.000 0.473 51 L N 5.894 127.135 121.223 0.028 0.000 2.127 51 L HA -0.186 4.155 4.340 0.000 0.000 0.211 51 L C 1.589 178.470 176.870 0.017 0.000 1.089 51 L CA 1.649 56.509 54.840 0.033 0.000 0.757 51 L CB -0.432 41.661 42.059 0.056 0.000 0.899 51 L HN 0.428 nan 8.230 nan 0.000 0.434 52 N N -0.946 117.762 118.700 0.013 0.000 2.178 52 N HA -0.077 4.663 4.740 0.000 0.000 0.189 52 N C 1.946 177.457 175.510 0.000 0.000 1.048 52 N CA 1.691 54.744 53.050 0.004 0.000 0.855 52 N CB -0.568 37.921 38.487 0.003 0.000 1.028 52 N HN 0.481 nan 8.380 nan 0.000 0.441 53 S N -0.566 115.133 115.700 -0.001 0.000 2.428 53 S HA 0.086 4.556 4.470 0.000 0.000 0.230 53 S C 1.609 176.206 174.600 -0.005 0.000 1.014 53 S CA 1.161 59.359 58.200 -0.004 0.000 0.957 53 S CB -0.329 62.868 63.200 -0.005 0.000 0.784 53 S HN 0.529 nan 8.310 nan 0.000 0.499 54 G N 1.497 110.295 108.800 -0.004 0.000 2.184 54 G HA2 -0.351 3.609 3.960 0.000 0.000 0.264 54 G HA3 -0.351 3.609 3.960 0.000 0.000 0.264 54 G C 0.037 174.931 174.900 -0.009 0.000 0.975 54 G CA 0.498 45.594 45.100 -0.006 0.000 0.642 54 G HN 0.821 nan 8.290 nan 0.000 0.536 55 K N 0.549 120.943 120.400 -0.009 0.000 2.414 55 K HA 0.377 4.697 4.320 0.000 0.000 0.272 55 K C 0.681 177.273 176.600 -0.012 0.000 0.993 55 K CA -0.468 55.813 56.287 -0.010 0.000 0.964 55 K CB 0.089 32.583 32.500 -0.010 0.000 0.925 55 K HN 0.275 nan 8.250 nan 0.000 0.487 56 I N 6.310 126.876 120.570 -0.007 0.000 2.396 56 I HA -0.026 4.144 4.170 0.000 0.000 0.289 56 I C 0.966 177.083 176.117 -0.001 0.000 1.056 56 I CA -0.141 61.157 61.300 -0.003 0.000 1.365 56 I CB 0.657 38.662 38.000 0.008 0.000 1.407 56 I HN 0.629 nan 8.210 nan 0.000 0.509 57 L N 4.377 125.596 121.223 -0.007 0.000 2.408 57 L HA 0.274 4.614 4.340 0.000 0.000 0.215 57 L C 0.392 177.280 176.870 0.030 0.000 1.081 57 L CA 0.505 55.340 54.840 -0.008 0.000 0.840 57 L CB 0.020 42.050 42.059 -0.047 0.000 1.002 57 L HN 0.577 nan 8.230 nan 0.000 0.468 58 E N -0.174 120.070 120.200 0.073 0.000 2.378 58 E HA 0.440 4.790 4.350 0.000 0.000 0.283 58 E C -1.372 175.361 176.600 0.221 0.000 0.979 58 E CA -0.410 56.084 56.400 0.158 0.000 0.795 58 E CB 1.876 31.725 29.700 0.249 0.000 1.221 58 E HN 0.029 nan 8.360 nan 0.000 0.428 59 S N 1.928 117.783 115.700 0.258 0.000 2.547 59 S HA 0.811 5.281 4.470 0.000 0.000 0.270 59 S C -1.652 173.171 174.600 0.372 0.000 1.150 59 S CA -0.872 57.505 58.200 0.296 0.000 0.850 59 S CB 0.979 64.271 63.200 0.155 0.000 1.118 59 S HN 0.470 nan 8.310 nan 0.000 0.461 60 F N 2.452 122.519 119.950 0.196 0.000 2.689 60 F HA 0.570 5.097 4.527 0.000 0.000 0.332 60 F C 0.140 176.039 175.800 0.164 0.000 1.209 60 F CA -0.448 57.637 58.000 0.141 0.000 1.028 60 F CB 1.479 40.541 39.000 0.103 0.000 1.291 60 F HN 0.931 nan 8.300 nan 0.000 0.500 61 R N 3.654 123.930 120.500 -0.372 0.000 3.333 61 R HA -0.171 4.169 4.340 0.000 0.000 0.256 61 R C -2.304 174.034 176.300 0.064 0.000 1.010 61 R CA 0.567 56.560 56.100 -0.178 0.000 0.680 61 R CB -1.450 28.777 30.300 -0.123 0.000 1.102 61 R HN 0.437 nan 8.270 nan 0.000 0.440 62 P HA -0.155 nan 4.420 nan 0.000 0.220 62 P C 0.283 177.638 177.300 0.092 0.000 1.148 62 P CA 1.248 64.401 63.100 0.088 0.000 0.803 62 P CB 0.237 31.974 31.700 0.061 0.000 0.782 63 E N -0.939 119.298 120.200 0.062 0.000 2.651 63 E HA 0.130 4.480 4.350 0.000 0.000 0.208 63 E C -0.022 176.592 176.600 0.024 0.000 0.997 63 E CA -0.111 56.315 56.400 0.044 0.000 1.020 63 E CB 0.372 30.082 29.700 0.017 0.000 1.052 63 E HN 0.431 nan 8.360 nan 0.000 0.465 64 E N 1.052 121.283 120.200 0.051 0.000 2.280 64 E HA 0.378 4.728 4.350 0.000 0.000 0.264 64 E C -0.107 176.444 176.600 -0.082 0.000 1.064 64 E CA -0.580 55.782 56.400 -0.064 0.000 0.900 64 E CB 1.447 31.054 29.700 -0.156 0.000 1.123 64 E HN -0.056 nan 8.360 nan 0.000 0.418 65 R N 1.128 121.462 120.500 -0.277 0.000 2.407 65 R HA 0.471 4.811 4.340 0.000 0.000 0.303 65 R C -0.917 175.085 176.300 -0.496 0.000 0.981 65 R CA -0.309 55.657 56.100 -0.223 0.000 0.905 65 R CB 0.741 30.947 30.300 -0.157 0.000 1.099 65 R HN 0.336 nan 8.270 nan 0.000 0.459 66 F N 1.899 121.737 119.950 -0.187 0.000 2.588 66 F HA 0.395 4.922 4.527 0.000 0.000 0.314 66 F C -2.026 173.600 175.800 -0.291 0.000 1.069 66 F CA -2.908 54.959 58.000 -0.222 0.000 0.931 66 F CB 1.802 40.637 39.000 -0.275 0.000 1.260 66 F HN 0.288 nan 8.300 nan 0.000 0.465 67 P HA 0.143 nan 4.420 nan 0.000 0.263 67 P C 0.413 177.660 177.300 -0.088 0.000 1.195 67 P CA 0.306 63.387 63.100 -0.032 0.000 0.762 67 P CB 0.524 32.245 31.700 0.034 0.000 0.799 68 M N 2.399 121.959 119.600 -0.068 0.000 2.175 68 M HA -0.137 4.344 4.480 0.000 0.000 0.264 68 M C 0.966 177.401 176.300 0.224 0.000 1.063 68 M CA 1.548 56.878 55.300 0.050 0.000 1.119 68 M CB -0.472 32.197 32.600 0.116 0.000 1.377 68 M HN 0.437 nan 8.290 nan 0.000 0.415 69 M N -1.848 117.858 119.600 0.177 0.000 7.319 69 M HA -0.338 4.142 4.480 0.000 0.000 0.173 69 M C 0.966 177.471 176.300 0.343 0.000 0.480 69 M CA 0.961 56.391 55.300 0.215 0.000 1.311 69 M CB -1.267 31.444 32.600 0.184 0.000 0.421 69 M HN 0.010 nan 8.290 nan 0.000 0.185 70 S N -0.592 115.263 115.700 0.258 0.000 2.584 70 S HA -0.084 4.386 4.470 0.000 0.000 0.240 70 S C 1.387 176.028 174.600 0.069 0.000 0.975 70 S CA 1.404 59.717 58.200 0.189 0.000 0.949 70 S CB -0.444 62.813 63.200 0.094 0.000 0.761 70 S HN 0.638 nan 8.310 nan 0.000 0.536 71 T N 1.835 116.492 114.554 0.171 0.000 2.897 71 T HA -0.107 4.243 4.350 0.000 0.000 0.271 71 T C 1.312 176.088 174.700 0.127 0.000 1.084 71 T CA 1.165 63.351 62.100 0.144 0.000 1.123 71 T CB -0.405 68.621 68.868 0.263 0.000 0.865 71 T HN 0.767 nan 8.240 nan 0.000 0.496 72 F N 1.217 121.210 119.950 0.071 0.000 2.407 72 F HA 0.197 4.724 4.527 0.000 0.000 0.299 72 F C 1.801 177.621 175.800 0.034 0.000 1.097 72 F CA 0.492 58.522 58.000 0.050 0.000 1.422 72 F CB -0.435 38.579 39.000 0.024 0.000 1.067 72 F HN -0.026 nan 8.300 nan 0.000 0.539 73 K N 0.965 120.783 120.400 -0.970 0.000 2.280 73 K HA -0.070 4.250 4.320 0.000 0.000 0.202 73 K C 2.071 178.472 176.600 -0.332 0.000 1.047 73 K CA 1.230 57.009 56.287 -0.846 0.000 0.942 73 K CB -0.420 31.659 32.500 -0.702 0.000 0.739 73 K HN 0.328 nan 8.250 nan 0.000 0.457 74 V N 1.327 121.141 119.914 -0.167 0.000 2.323 74 V HA -0.204 3.916 4.120 0.000 0.000 0.244 74 V C 2.118 178.232 176.094 0.034 0.000 1.041 74 V CA 1.251 63.533 62.300 -0.030 0.000 1.025 74 V CB -0.295 31.542 31.823 0.023 0.000 0.656 74 V HN 0.142 nan 8.190 nan 0.000 0.451 75 L N -0.616 120.647 121.223 0.068 0.000 2.042 75 L HA -0.185 4.155 4.340 0.000 0.000 0.210 75 L C 2.257 179.218 176.870 0.151 0.000 1.076 75 L CA 1.743 56.676 54.840 0.156 0.000 0.749 75 L CB -1.186 40.990 42.059 0.194 0.000 0.893 75 L HN 0.321 nan 8.230 nan 0.000 0.432 76 L N -0.750 120.510 121.223 0.063 0.000 1.970 76 L HA -0.250 4.090 4.340 0.000 0.000 0.212 76 L C 2.468 179.314 176.870 -0.041 0.000 1.071 76 L CA 1.890 56.739 54.840 0.015 0.000 0.751 76 L CB -1.029 40.992 42.059 -0.063 0.000 0.889 76 L HN 0.291 nan 8.230 nan 0.000 0.432 77 c N 0.440 119.005 118.600 -0.057 0.000 2.422 77 c HA 0.001 4.571 4.570 0.000 0.000 0.286 77 c C 2.694 176.825 174.090 0.068 0.000 1.412 77 c CA 0.463 56.778 56.329 -0.022 0.000 1.786 77 c CB -2.051 40.420 42.510 -0.064 0.000 1.835 77 c HN 0.802 nan 8.230 nan 0.000 0.533 78 G N 0.339 109.186 108.800 0.079 0.000 2.394 78 G HA2 0.031 3.991 3.960 0.000 0.000 0.215 78 G HA3 0.031 3.991 3.960 0.000 0.000 0.215 78 G C 1.865 176.718 174.900 -0.078 0.000 1.165 78 G CA 0.871 46.040 45.100 0.115 0.000 0.784 78 G HN 0.569 nan 8.290 nan 0.000 0.535 79 A N 0.313 122.940 122.820 -0.322 0.000 1.902 79 A HA 0.074 4.394 4.320 0.000 0.000 0.217 79 A C 2.589 179.893 177.584 -0.466 0.000 1.181 79 A CA 1.786 53.247 52.037 -0.959 0.000 0.623 79 A CB -0.670 17.846 19.000 -0.807 0.000 0.818 79 A HN 0.242 nan 8.150 nan 0.000 0.443 80 V N 0.088 119.872 119.914 -0.217 0.000 2.332 80 V HA -0.271 3.849 4.120 0.000 0.000 0.248 80 V C 2.547 178.607 176.094 -0.055 0.000 1.055 80 V CA 2.018 64.254 62.300 -0.108 0.000 1.038 80 V CB -0.767 31.026 31.823 -0.050 0.000 0.651 80 V HN 0.565 nan 8.190 nan 0.000 0.450 81 L N -0.232 120.984 121.223 -0.012 0.000 2.093 81 L HA -0.133 4.207 4.340 0.000 0.000 0.208 81 L C 2.692 179.557 176.870 -0.007 0.000 1.085 81 L CA 1.620 56.478 54.840 0.031 0.000 0.755 81 L CB -0.581 41.526 42.059 0.079 0.000 0.904 81 L HN 0.376 nan 8.230 nan 0.000 0.435 82 S N -0.089 115.575 115.700 -0.060 0.000 2.400 82 S HA -0.162 4.308 4.470 0.000 0.000 0.232 82 S C 2.140 176.719 174.600 -0.036 0.000 1.025 82 S CA 1.154 59.333 58.200 -0.034 0.000 0.993 82 S CB -0.050 63.090 63.200 -0.099 0.000 0.808 82 S HN 0.361 nan 8.310 nan 0.000 0.478 83 R N 0.184 120.640 120.500 -0.074 0.000 2.075 83 R HA 0.070 4.410 4.340 0.000 0.000 0.226 83 R C 2.268 178.560 176.300 -0.013 0.000 1.114 83 R CA 1.221 57.296 56.100 -0.043 0.000 0.972 83 R CB -0.893 29.371 30.300 -0.059 0.000 0.869 83 R HN 0.339 nan 8.270 nan 0.000 0.437 84 V N 2.490 122.400 119.914 -0.007 0.000 2.324 84 V HA -0.252 3.868 4.120 0.000 0.000 0.250 84 V C 1.580 177.679 176.094 0.009 0.000 1.060 84 V CA 2.056 64.360 62.300 0.008 0.000 1.042 84 V CB -0.512 31.323 31.823 0.021 0.000 0.650 84 V HN 0.224 nan 8.190 nan 0.000 0.450 85 D N 0.300 120.706 120.400 0.009 0.000 2.218 85 D HA -0.069 4.571 4.640 0.000 0.000 0.204 85 D C 1.855 178.164 176.300 0.015 0.000 0.976 85 D CA 1.519 55.527 54.000 0.013 0.000 0.853 85 D CB -0.130 40.682 40.800 0.021 0.000 0.939 85 D HN 0.510 nan 8.370 nan 0.000 0.481 86 A N -0.599 122.230 122.820 0.014 0.000 2.345 86 A HA 0.483 4.803 4.320 0.000 0.000 0.225 86 A C 1.610 179.203 177.584 0.014 0.000 1.243 86 A CA 0.695 52.742 52.037 0.017 0.000 0.875 86 A CB -0.034 18.979 19.000 0.021 0.000 0.929 86 A HN 0.174 nan 8.150 nan 0.000 0.502 87 G N -0.585 108.221 108.800 0.011 0.000 2.160 87 G HA2 -0.291 3.670 3.960 0.000 0.000 0.251 87 G HA3 -0.291 3.670 3.960 0.000 0.000 0.251 87 G C 0.381 175.287 174.900 0.011 0.000 1.008 87 G CA 0.611 45.718 45.100 0.011 0.000 0.724 87 G HN 0.605 nan 8.290 nan 0.000 0.514 88 Q N -0.977 118.828 119.800 0.008 0.000 2.179 88 Q HA 0.445 4.786 4.340 0.000 0.000 0.213 88 Q C 0.383 176.386 176.000 0.005 0.000 0.833 88 Q CA 0.468 56.275 55.803 0.007 0.000 0.990 88 Q CB 1.043 29.784 28.738 0.004 0.000 1.132 88 Q HN 0.517 nan 8.270 nan 0.000 0.493 89 E N 0.442 120.646 120.200 0.007 0.000 2.396 89 E HA 0.216 4.566 4.350 0.000 0.000 0.280 89 E C -1.874 174.736 176.600 0.016 0.000 1.065 89 E CA -0.360 56.045 56.400 0.010 0.000 0.831 89 E CB 1.299 31.000 29.700 0.002 0.000 1.272 89 E HN 0.003 nan 8.360 nan 0.000 0.443 90 Q N 2.550 122.363 119.800 0.021 0.000 2.285 90 Q HA 0.351 4.691 4.340 0.000 0.000 0.269 90 Q C 0.064 176.085 176.000 0.034 0.000 1.030 90 Q CA -0.767 55.051 55.803 0.026 0.000 0.788 90 Q CB 1.956 30.708 28.738 0.023 0.000 1.266 90 Q HN 0.462 nan 8.270 nan 0.000 0.438 91 L N 1.648 122.899 121.223 0.046 0.000 2.127 91 L HA -0.104 4.236 4.340 0.000 0.000 0.211 91 L C 1.890 178.792 176.870 0.053 0.000 1.089 91 L CA 2.207 57.089 54.840 0.070 0.000 0.757 91 L CB -0.605 41.507 42.059 0.090 0.000 0.899 91 L HN 0.950 nan 8.230 nan 0.000 0.434 92 G N -1.697 107.126 108.800 0.038 0.000 2.813 92 G HA2 -0.118 3.842 3.960 0.000 0.000 0.209 92 G HA3 -0.118 3.842 3.960 0.000 0.000 0.209 92 G C 1.005 175.919 174.900 0.023 0.000 1.150 92 G CA -0.342 44.776 45.100 0.029 0.000 0.785 92 G HN 0.276 nan 8.290 nan 0.000 0.535 93 R N 0.705 121.219 120.500 0.024 0.000 2.522 93 R HA 0.230 4.570 4.340 0.000 0.000 0.284 93 R C 0.161 176.471 176.300 0.016 0.000 1.032 93 R CA -0.407 55.709 56.100 0.025 0.000 1.049 93 R CB 0.294 30.611 30.300 0.028 0.000 0.956 93 R HN 0.162 nan 8.270 nan 0.000 0.422 94 R N 4.834 125.345 120.500 0.019 0.000 2.407 94 R HA 0.375 4.715 4.340 0.000 0.000 0.303 94 R C -0.856 175.438 176.300 -0.010 0.000 0.981 94 R CA -0.459 55.630 56.100 -0.019 0.000 0.905 94 R CB 0.841 31.126 30.300 -0.026 0.000 1.099 94 R HN 0.594 nan 8.270 nan 0.000 0.459 95 I N 3.548 124.082 120.570 -0.060 0.000 2.465 95 I HA 0.298 4.468 4.170 0.000 0.000 0.291 95 I C -0.760 175.333 176.117 -0.041 0.000 1.014 95 I CA -0.977 60.338 61.300 0.025 0.000 1.093 95 I CB 1.979 40.022 38.000 0.072 0.000 1.267 95 I HN 0.694 nan 8.210 nan 0.000 0.431 96 H N 4.931 124.066 119.070 0.109 0.000 2.492 96 H HA 0.626 5.182 4.556 0.000 0.000 0.345 96 H C -1.151 174.239 175.328 0.103 0.000 1.136 96 H CA -0.346 55.715 56.048 0.020 0.000 1.202 96 H CB 1.538 31.282 29.762 -0.031 0.000 1.524 96 H HN 0.466 nan 8.280 nan 0.000 0.506 97 Y N -1.287 119.082 120.300 0.115 0.000 2.677 97 Y HA 0.681 5.231 4.550 0.000 0.000 0.334 97 Y C -0.493 175.440 175.900 0.055 0.000 1.154 97 Y CA -1.325 56.814 58.100 0.065 0.000 1.070 97 Y CB 1.113 39.593 38.460 0.034 0.000 1.294 97 Y HN 0.542 nan 8.280 nan 0.000 0.475 98 S N -0.219 115.608 115.700 0.211 0.000 2.621 98 S HA 0.195 4.666 4.470 0.000 0.000 0.302 98 S C 0.773 175.457 174.600 0.139 0.000 1.093 98 S CA -0.392 57.870 58.200 0.104 0.000 1.017 98 S CB 1.781 65.022 63.200 0.068 0.000 1.077 98 S HN 0.857 nan 8.310 nan 0.000 0.517 99 Q N 2.657 122.502 119.800 0.076 0.000 2.173 99 Q HA -0.203 4.137 4.340 0.000 0.000 0.208 99 Q C 1.497 177.535 176.000 0.063 0.000 0.989 99 Q CA 2.645 58.489 55.803 0.069 0.000 0.872 99 Q CB -0.511 28.248 28.738 0.035 0.000 0.909 99 Q HN 0.796 nan 8.270 nan 0.000 0.420 100 N N -0.562 118.168 118.700 0.050 0.000 2.512 100 N HA -0.109 4.631 4.740 0.000 0.000 0.183 100 N C 0.688 176.214 175.510 0.027 0.000 1.073 100 N CA 1.257 54.325 53.050 0.029 0.000 0.911 100 N CB 0.015 38.511 38.487 0.014 0.000 0.964 100 N HN 0.293 nan 8.380 nan 0.000 0.447 101 D N -0.491 119.944 120.400 0.059 0.000 2.271 101 D HA -0.011 4.629 4.640 0.000 0.000 0.206 101 D C -0.104 176.206 176.300 0.017 0.000 0.967 101 D CA 0.115 54.138 54.000 0.037 0.000 0.867 101 D CB 0.107 40.956 40.800 0.082 0.000 0.960 101 D HN 0.167 nan 8.370 nan 0.000 0.509 102 L N 1.921 123.173 121.223 0.049 0.000 2.540 102 L HA -0.014 4.326 4.340 0.000 0.000 0.276 102 L C 0.722 177.603 176.870 0.020 0.000 1.212 102 L CA 0.246 55.104 54.840 0.030 0.000 0.893 102 L CB 0.264 42.358 42.059 0.058 0.000 1.138 102 L HN -0.147 nan 8.230 nan 0.000 0.491 103 V N 0.761 120.685 119.914 0.017 0.000 3.284 103 V HA 0.551 4.671 4.120 0.000 0.000 0.309 103 V C 0.279 176.404 176.094 0.053 0.000 1.190 103 V CA -1.176 61.145 62.300 0.036 0.000 1.038 103 V CB 1.212 33.065 31.823 0.050 0.000 1.198 103 V HN 0.755 nan 8.190 nan 0.000 0.465 104 E N 0.428 120.673 120.200 0.075 0.000 2.529 104 E HA -0.025 4.325 4.350 0.000 0.000 0.259 104 E C -0.705 176.003 176.600 0.180 0.000 0.966 104 E CA 0.147 56.613 56.400 0.109 0.000 0.937 104 E CB -0.089 29.673 29.700 0.104 0.000 0.923 104 E HN 1.043 nan 8.360 nan 0.000 0.468 105 Y N 2.485 122.800 120.300 0.026 0.000 2.947 105 Y HA -0.249 4.301 4.550 0.000 0.000 0.124 105 Y C -1.390 174.521 175.900 0.018 0.000 1.908 105 Y CA 0.980 59.094 58.100 0.023 0.000 0.975 105 Y CB -1.418 37.057 38.460 0.025 0.000 1.591 105 Y HN 0.385 nan 8.280 nan 0.000 0.340 106 S N 5.799 121.328 115.700 -0.286 0.000 2.139 106 S HA 0.228 4.698 4.470 0.000 0.000 0.183 106 S C -1.214 173.226 174.600 -0.268 0.000 1.473 106 S CA -0.211 57.818 58.200 -0.285 0.000 1.263 106 S CB 1.027 64.158 63.200 -0.114 0.000 1.170 106 S HN 0.510 nan 8.310 nan 0.000 0.430 107 P HA -0.134 nan 4.420 nan 0.000 0.216 107 P C 1.491 178.728 177.300 -0.105 0.000 1.153 107 P CA 1.092 64.046 63.100 -0.242 0.000 0.858 107 P CB 0.219 31.741 31.700 -0.296 0.000 0.789 108 V N -0.704 119.150 119.914 -0.099 0.000 2.949 108 V HA -0.040 4.080 4.120 0.000 0.000 0.245 108 V C 2.386 178.549 176.094 0.114 0.000 1.086 108 V CA 2.082 64.391 62.300 0.015 0.000 1.097 108 V CB -1.234 30.584 31.823 -0.008 0.000 0.762 108 V HN 0.189 nan 8.190 nan 0.000 0.470 109 T N -2.203 112.371 114.554 0.033 0.000 2.867 109 T HA -0.155 4.196 4.350 0.000 0.000 0.268 109 T C 1.622 176.463 174.700 0.236 0.000 1.057 109 T CA 1.618 63.792 62.100 0.123 0.000 1.136 109 T CB -0.609 68.195 68.868 -0.107 0.000 0.874 109 T HN 0.625 nan 8.240 nan 0.000 0.466 110 E N 1.432 121.697 120.200 0.108 0.000 2.219 110 E HA -0.128 4.222 4.350 0.000 0.000 0.198 110 E C 1.804 178.446 176.600 0.071 0.000 0.998 110 E CA 0.985 57.438 56.400 0.088 0.000 0.818 110 E CB -0.119 29.596 29.700 0.026 0.000 0.741 110 E HN 0.579 nan 8.360 nan 0.000 0.477 111 K N -0.181 120.262 120.400 0.071 0.000 2.387 111 K HA 0.080 4.400 4.320 0.000 0.000 0.198 111 K C -0.089 176.316 176.600 -0.325 0.000 1.022 111 K CA 0.169 56.399 56.287 -0.096 0.000 1.128 111 K CB 0.446 32.875 32.500 -0.119 0.000 0.853 111 K HN 0.153 nan 8.250 nan 0.000 0.523 112 H N -0.187 118.903 119.070 0.034 0.000 2.790 112 H HA 0.195 4.751 4.556 0.000 0.000 0.232 112 H C 0.806 176.011 175.328 -0.205 0.000 1.313 112 H CA -0.190 55.841 56.048 -0.028 0.000 1.011 112 H CB 0.266 30.049 29.762 0.035 0.000 2.105 112 H HN -0.054 nan 8.280 nan 0.000 0.580 113 L N -0.176 120.973 121.223 -0.123 0.000 2.109 113 L HA -0.112 4.228 4.340 0.000 0.000 0.207 113 L C 2.352 179.105 176.870 -0.196 0.000 1.086 113 L CA 1.889 56.580 54.840 -0.248 0.000 0.760 113 L CB -0.190 41.807 42.059 -0.104 0.000 0.910 113 L HN 0.508 nan 8.230 nan 0.000 0.437 114 T N -3.223 111.273 114.554 -0.098 0.000 2.809 114 T HA -0.141 4.209 4.350 0.000 0.000 0.260 114 T C 1.426 176.139 174.700 0.022 0.000 1.039 114 T CA 1.100 63.177 62.100 -0.038 0.000 1.141 114 T CB -0.316 68.534 68.868 -0.030 0.000 0.869 114 T HN 0.436 nan 8.240 nan 0.000 0.437 115 D N 1.371 121.776 120.400 0.009 0.000 2.367 115 D HA 0.262 4.902 4.640 0.000 0.000 0.207 115 D C 1.322 177.561 176.300 -0.102 0.000 1.034 115 D CA 0.579 54.606 54.000 0.046 0.000 0.861 115 D CB -0.481 40.362 40.800 0.072 0.000 0.943 115 D HN 0.679 nan 8.370 nan 0.000 0.515 116 G N 0.545 109.226 108.800 -0.200 0.000 2.752 116 G HA2 -0.174 3.786 3.960 0.000 0.000 0.234 116 G HA3 -0.174 3.786 3.960 0.000 0.000 0.234 116 G C -0.606 174.210 174.900 -0.140 0.000 1.367 116 G CA 0.145 45.038 45.100 -0.345 0.000 0.879 116 G HN 0.308 nan 8.290 nan 0.000 0.563 117 M N 0.189 119.734 119.600 -0.093 0.000 2.520 117 M HA 0.487 4.967 4.480 0.000 0.000 0.283 117 M C 0.538 176.784 176.300 -0.089 0.000 1.237 117 M CA -0.332 54.899 55.300 -0.115 0.000 0.885 117 M CB 2.686 35.223 32.600 -0.105 0.000 1.727 117 M HN 1.093 nan 8.290 nan 0.000 0.468 118 T N -1.381 113.122 114.554 -0.085 0.000 2.849 118 T HA 0.333 4.683 4.350 0.000 0.000 0.284 118 T C 1.054 175.730 174.700 -0.041 0.000 1.004 118 T CA -0.904 61.170 62.100 -0.044 0.000 1.021 118 T CB 0.946 69.804 68.868 -0.017 0.000 1.013 118 T HN 0.407 nan 8.240 nan 0.000 0.527 119 V N 1.138 121.043 119.914 -0.015 0.000 2.392 119 V HA -0.161 3.959 4.120 0.000 0.000 0.249 119 V C 2.992 179.074 176.094 -0.019 0.000 1.059 119 V CA 2.134 64.422 62.300 -0.020 0.000 1.051 119 V CB -1.053 30.775 31.823 0.008 0.000 0.658 119 V HN 0.921 nan 8.190 nan 0.000 0.455 120 R N 0.207 120.738 120.500 0.051 0.000 2.094 120 R HA -0.237 4.103 4.340 0.000 0.000 0.239 120 R C 2.311 178.623 176.300 0.019 0.000 1.137 120 R CA 2.305 58.495 56.100 0.150 0.000 0.943 120 R CB -0.268 30.138 30.300 0.177 0.000 0.850 120 R HN 0.613 nan 8.270 nan 0.000 0.433 121 E N -0.060 120.118 120.200 -0.036 0.000 2.204 121 E HA -0.173 4.177 4.350 0.000 0.000 0.194 121 E C 1.855 178.344 176.600 -0.185 0.000 0.989 121 E CA 0.668 57.008 56.400 -0.100 0.000 0.824 121 E CB 0.070 29.692 29.700 -0.130 0.000 0.756 121 E HN 0.189 nan 8.360 nan 0.000 0.477 122 L N 0.133 121.241 121.223 -0.192 0.000 2.072 122 L HA -0.119 4.221 4.340 0.000 0.000 0.205 122 L C 2.255 178.927 176.870 -0.330 0.000 1.079 122 L CA 1.220 55.926 54.840 -0.223 0.000 0.752 122 L CB -0.774 41.181 42.059 -0.172 0.000 0.906 122 L HN 0.259 nan 8.230 nan 0.000 0.436 123 c N -1.634 116.691 118.600 -0.458 0.000 2.440 123 c HA -0.127 4.443 4.570 0.000 0.000 0.278 123 c C 3.287 176.746 174.090 -1.052 0.000 1.295 123 c CA 1.192 57.045 56.329 -0.792 0.000 1.738 123 c CB -0.615 41.228 42.510 -1.111 0.000 1.987 123 c HN 0.651 nan 8.230 nan 0.000 0.492 124 S N 0.633 115.752 115.700 -0.969 0.000 2.356 124 S HA -0.127 4.343 4.470 0.000 0.000 0.223 124 S C 2.020 176.393 174.600 -0.377 0.000 1.032 124 S CA 1.803 59.581 58.200 -0.703 0.000 1.005 124 S CB -0.313 62.745 63.200 -0.236 0.000 0.867 124 S HN 0.622 nan 8.310 nan 0.000 0.449 125 A N 1.131 123.774 122.820 -0.296 0.000 1.969 125 A HA 0.312 4.632 4.320 0.000 0.000 0.218 125 A C 2.439 179.900 177.584 -0.206 0.000 1.169 125 A CA 1.704 53.619 52.037 -0.204 0.000 0.635 125 A CB -1.258 17.634 19.000 -0.180 0.000 0.810 125 A HN 0.774 nan 8.150 nan 0.000 0.445 126 A N -0.001 122.660 122.820 -0.265 0.000 1.855 126 A HA -0.015 4.306 4.320 0.000 0.000 0.215 126 A C 2.135 179.591 177.584 -0.213 0.000 1.191 126 A CA 1.489 53.385 52.037 -0.236 0.000 0.613 126 A CB -0.521 18.310 19.000 -0.282 0.000 0.829 126 A HN 0.458 nan 8.150 nan 0.000 0.442 127 I N -1.229 119.185 120.570 -0.261 0.000 2.233 127 I HA -0.155 4.015 4.170 0.000 0.000 0.243 127 I C 2.571 178.631 176.117 -0.095 0.000 1.093 127 I CA 1.637 62.833 61.300 -0.174 0.000 1.380 127 I CB -0.454 37.447 38.000 -0.166 0.000 1.067 127 I HN 0.240 nan 8.210 nan 0.000 0.413 128 T N 0.243 114.733 114.554 -0.106 0.000 2.896 128 T HA 0.017 4.367 4.350 0.000 0.000 0.263 128 T C 1.576 176.266 174.700 -0.017 0.000 1.050 128 T CA 1.069 63.145 62.100 -0.039 0.000 1.140 128 T CB 0.126 68.974 68.868 -0.034 0.000 0.877 128 T HN 0.108 nan 8.240 nan 0.000 0.457 129 M N -0.031 119.550 119.600 -0.031 0.000 2.306 129 M HA 0.356 4.836 4.480 0.000 0.000 0.292 129 M C 1.123 177.480 176.300 0.094 0.000 1.018 129 M CA 0.156 55.468 55.300 0.020 0.000 1.007 129 M CB 0.035 32.617 32.600 -0.031 0.000 1.510 129 M HN 0.157 nan 8.290 nan 0.000 0.537 130 S N 2.251 117.977 115.700 0.044 0.000 3.521 130 S HA -0.144 4.326 4.470 0.000 0.000 0.328 130 S C 0.188 174.870 174.600 0.137 0.000 1.165 130 S CA 0.590 58.848 58.200 0.096 0.000 0.941 130 S CB -1.280 62.021 63.200 0.168 0.000 0.951 130 S HN 0.667 nan 8.310 nan 0.000 0.539 131 D N 0.978 121.349 120.400 -0.048 0.000 2.520 131 D HA 0.024 4.664 4.640 0.000 0.000 0.243 131 D C 1.296 177.551 176.300 -0.076 0.000 1.160 131 D CA 0.201 54.094 54.000 -0.178 0.000 0.877 131 D CB 0.297 40.972 40.800 -0.207 0.000 1.150 131 D HN 0.426 nan 8.370 nan 0.000 0.494 132 N N 2.435 121.120 118.700 -0.025 0.000 2.173 132 N HA -0.107 4.633 4.740 0.000 0.000 0.184 132 N C 1.583 177.107 175.510 0.023 0.000 1.025 132 N CA 0.976 54.066 53.050 0.067 0.000 0.852 132 N CB -0.244 38.327 38.487 0.140 0.000 0.998 132 N HN 0.442 nan 8.380 nan 0.000 0.427 133 T N 1.562 116.088 114.554 -0.047 0.000 2.720 133 T HA -0.091 4.259 4.350 0.000 0.000 0.268 133 T C 2.001 176.617 174.700 -0.140 0.000 1.037 133 T CA 1.365 63.409 62.100 -0.094 0.000 1.144 133 T CB -0.345 68.424 68.868 -0.165 0.000 0.864 133 T HN 0.324 nan 8.240 nan 0.000 0.444 134 A N 1.543 124.264 122.820 -0.166 0.000 1.892 134 A HA 0.012 4.332 4.320 0.000 0.000 0.218 134 A C 2.652 180.168 177.584 -0.113 0.000 1.188 134 A CA 2.094 54.024 52.037 -0.178 0.000 0.631 134 A CB -1.174 17.713 19.000 -0.188 0.000 0.822 134 A HN 0.534 nan 8.150 nan 0.000 0.447 135 A N -0.130 122.655 122.820 -0.059 0.000 1.898 135 A HA -0.180 4.140 4.320 0.000 0.000 0.216 135 A C 1.966 179.614 177.584 0.106 0.000 1.181 135 A CA 1.795 53.832 52.037 -0.000 0.000 0.620 135 A CB -0.621 18.411 19.000 0.054 0.000 0.819 135 A HN 0.545 nan 8.150 nan 0.000 0.442 136 N N 0.092 118.889 118.700 0.162 0.000 2.058 136 N HA -0.128 4.612 4.740 0.000 0.000 0.191 136 N C 1.513 177.178 175.510 0.258 0.000 1.037 136 N CA 1.217 54.459 53.050 0.319 0.000 0.848 136 N CB -0.589 38.075 38.487 0.294 0.000 1.021 136 N HN 0.258 nan 8.380 nan 0.000 0.422 137 L N 1.189 122.458 121.223 0.077 0.000 2.051 137 L HA -0.129 4.211 4.340 0.000 0.000 0.214 137 L C 2.193 179.093 176.870 0.050 0.000 1.076 137 L CA 1.256 56.110 54.840 0.024 0.000 0.758 137 L CB -1.187 40.804 42.059 -0.113 0.000 0.890 137 L HN 0.211 nan 8.230 nan 0.000 0.433 138 L N -1.963 119.270 121.223 0.017 0.000 2.156 138 L HA -0.195 4.146 4.340 0.000 0.000 0.208 138 L C 2.439 179.319 176.870 0.017 0.000 1.095 138 L CA 0.572 55.408 54.840 -0.007 0.000 0.770 138 L CB -0.336 41.687 42.059 -0.060 0.000 0.914 138 L HN 0.218 nan 8.230 nan 0.000 0.439 139 L N -0.863 120.386 121.223 0.043 0.000 2.046 139 L HA -0.212 4.128 4.340 0.000 0.000 0.208 139 L C 2.622 179.529 176.870 0.062 0.000 1.077 139 L CA 1.521 56.327 54.840 -0.057 0.000 0.747 139 L CB -0.782 41.065 42.059 -0.354 0.000 0.896 139 L HN 0.235 nan 8.230 nan 0.000 0.432 140 T N -1.400 113.318 114.554 0.274 0.000 2.665 140 T HA -0.249 4.102 4.350 0.000 0.000 0.268 140 T C 1.872 176.651 174.700 0.131 0.000 1.035 140 T CA 1.988 64.254 62.100 0.277 0.000 1.151 140 T CB -0.404 68.600 68.868 0.227 0.000 0.862 140 T HN 0.325 nan 8.240 nan 0.000 0.438 141 T N 2.202 116.804 114.554 0.081 0.000 2.680 141 T HA -0.158 4.192 4.350 0.000 0.000 0.268 141 T C 1.739 176.453 174.700 0.024 0.000 1.033 141 T CA 1.709 63.833 62.100 0.040 0.000 1.152 141 T CB -0.453 68.422 68.868 0.012 0.000 0.859 141 T HN 0.723 nan 8.240 nan 0.000 0.452 142 I N -3.094 117.482 120.570 0.011 0.000 4.082 142 I HA 0.568 4.738 4.170 0.000 0.000 0.337 142 I C 1.196 177.318 176.117 0.008 0.000 1.352 142 I CA 0.165 61.459 61.300 -0.010 0.000 1.097 142 I CB 0.444 38.413 38.000 -0.053 0.000 1.048 142 I HN 0.247 nan 8.210 nan 0.000 0.393 143 G N 0.937 109.761 108.800 0.040 0.000 2.135 143 G HA2 0.155 4.115 3.960 0.000 0.000 0.183 143 G HA3 0.155 4.115 3.960 0.000 0.000 0.183 143 G C 0.626 175.556 174.900 0.051 0.000 1.004 143 G CA -0.208 44.929 45.100 0.062 0.000 0.677 143 G HN 1.497 nan 8.290 nan 0.000 0.512 144 G N -1.069 107.716 108.800 -0.024 0.000 2.796 144 G HA2 0.151 4.111 3.960 0.000 0.000 0.571 144 G HA3 0.151 4.111 3.960 0.000 0.000 0.571 144 G C -0.861 173.832 174.900 -0.345 0.000 1.370 144 G CA 0.182 45.116 45.100 -0.277 0.000 0.856 144 G HN 0.564 nan 8.290 nan 0.000 0.538 145 P HA -0.145 nan 4.420 nan 0.000 0.216 145 P C 1.914 179.107 177.300 -0.178 0.000 1.154 145 P CA 2.404 65.267 63.100 -0.395 0.000 0.865 145 P CB -0.102 31.320 31.700 -0.463 0.000 0.789 146 K N -0.598 119.734 120.400 -0.113 0.000 2.152 146 K HA -0.161 4.159 4.320 0.000 0.000 0.206 146 K C 1.759 178.347 176.600 -0.019 0.000 1.048 146 K CA 1.109 57.369 56.287 -0.046 0.000 0.933 146 K CB -0.561 31.930 32.500 -0.015 0.000 0.721 146 K HN 0.195 nan 8.250 nan 0.000 0.447 147 E N 1.369 121.557 120.200 -0.021 0.000 2.122 147 E HA -0.005 4.345 4.350 0.000 0.000 0.190 147 E C 2.085 178.722 176.600 0.062 0.000 0.977 147 E CA 0.296 56.707 56.400 0.019 0.000 0.820 147 E CB -0.195 29.510 29.700 0.008 0.000 0.770 147 E HN 0.260 nan 8.360 nan 0.000 0.462 148 L N 1.135 122.375 121.223 0.029 0.000 2.012 148 L HA -0.207 4.133 4.340 0.000 0.000 0.210 148 L C 2.138 179.099 176.870 0.152 0.000 1.073 148 L CA 1.612 56.517 54.840 0.108 0.000 0.748 148 L CB -0.469 41.625 42.059 0.058 0.000 0.891 148 L HN 0.165 nan 8.230 nan 0.000 0.431 149 T N -0.149 114.445 114.554 0.067 0.000 2.788 149 T HA -0.156 4.194 4.350 0.000 0.000 0.268 149 T C 1.848 176.609 174.700 0.101 0.000 1.044 149 T CA 1.224 63.364 62.100 0.066 0.000 1.139 149 T CB -0.242 68.636 68.868 0.018 0.000 0.867 149 T HN 0.537 nan 8.240 nan 0.000 0.454 150 A N 1.170 124.047 122.820 0.096 0.000 1.898 150 A HA -0.002 4.318 4.320 0.000 0.000 0.216 150 A C 1.993 179.682 177.584 0.174 0.000 1.181 150 A CA 1.267 53.366 52.037 0.103 0.000 0.620 150 A CB -0.931 18.112 19.000 0.072 0.000 0.819 150 A HN 0.489 nan 8.150 nan 0.000 0.442 151 F N 0.420 120.398 119.950 0.046 0.000 2.126 151 F HA -0.163 4.364 4.527 0.000 0.000 0.299 151 F C 1.741 177.570 175.800 0.049 0.000 1.096 151 F CA 1.394 59.421 58.000 0.045 0.000 1.255 151 F CB -0.342 38.677 39.000 0.032 0.000 0.997 151 F HN 0.133 nan 8.300 nan 0.000 0.479 152 L N 0.336 121.480 121.223 -0.132 0.000 2.046 152 L HA -0.244 4.096 4.340 0.000 0.000 0.208 152 L C 2.716 179.461 176.870 -0.208 0.000 1.077 152 L CA 1.979 56.672 54.840 -0.245 0.000 0.747 152 L CB -1.824 40.208 42.059 -0.044 0.000 0.896 152 L HN 0.340 nan 8.230 nan 0.000 0.432 153 H N -0.077 118.910 119.070 -0.139 0.000 2.353 153 H HA -0.107 4.449 4.556 0.000 0.000 0.300 153 H C 1.663 176.924 175.328 -0.112 0.000 1.090 153 H CA 1.491 57.486 56.048 -0.089 0.000 1.327 153 H CB 0.316 30.112 29.762 0.056 0.000 1.383 153 H HN 0.353 nan 8.280 nan 0.000 0.508 154 N N 0.834 119.558 118.700 0.040 0.000 2.520 154 N HA -0.105 4.635 4.740 0.000 0.000 0.185 154 N C 1.678 177.123 175.510 -0.109 0.000 1.068 154 N CA 1.133 54.190 53.050 0.012 0.000 0.911 154 N CB -0.162 38.356 38.487 0.052 0.000 0.961 154 N HN 0.614 nan 8.380 nan 0.000 0.446 155 M N -3.654 115.799 119.600 -0.246 0.000 2.356 155 M HA 0.455 4.935 4.480 0.000 0.000 0.262 155 M C 0.887 177.026 176.300 -0.268 0.000 1.097 155 M CA 0.143 55.291 55.300 -0.253 0.000 0.991 155 M CB 0.831 33.220 32.600 -0.352 0.000 1.450 155 M HN -0.074 nan 8.290 nan 0.000 0.495 156 G N 0.555 109.124 108.800 -0.385 0.000 2.163 156 G HA2 -0.215 3.745 3.960 0.000 0.000 0.213 156 G HA3 -0.215 3.745 3.960 0.000 0.000 0.213 156 G C -0.582 173.904 174.900 -0.690 0.000 0.991 156 G CA 0.037 44.819 45.100 -0.530 0.000 0.653 156 G HN 0.550 nan 8.290 nan 0.000 0.518 157 D N 0.398 120.452 120.400 -0.576 0.000 2.428 157 D HA 0.469 5.110 4.640 0.000 0.000 0.221 157 D C 0.818 176.854 176.300 -0.441 0.000 1.123 157 D CA -0.509 53.246 54.000 -0.408 0.000 0.869 157 D CB -0.055 40.615 40.800 -0.216 0.000 1.032 157 D HN 0.500 nan 8.370 nan 0.000 0.506 158 H N 1.588 120.553 119.070 -0.175 0.000 2.537 158 H HA 0.202 4.758 4.556 0.000 0.000 0.295 158 H C 1.158 176.478 175.328 -0.013 0.000 1.054 158 H CA -0.268 55.694 56.048 -0.144 0.000 1.156 158 H CB 0.962 30.602 29.762 -0.203 0.000 1.468 158 H HN 0.177 nan 8.280 nan 0.000 0.551 159 V N -0.951 118.991 119.914 0.047 0.000 3.029 159 V HA -0.006 4.114 4.120 0.000 0.000 0.230 159 V C 0.967 177.077 176.094 0.028 0.000 1.254 159 V CA 0.441 62.764 62.300 0.040 0.000 1.276 159 V CB 0.648 32.483 31.823 0.019 0.000 1.080 159 V HN 0.218 nan 8.190 nan 0.000 0.495 160 T N 4.221 118.784 114.554 0.015 0.000 2.930 160 T HA 0.426 4.776 4.350 0.000 0.000 0.306 160 T C -0.121 174.593 174.700 0.025 0.000 1.045 160 T CA 0.163 62.273 62.100 0.018 0.000 1.134 160 T CB 0.096 68.979 68.868 0.024 0.000 0.961 160 T HN 0.643 nan 8.240 nan 0.000 0.545 161 R N 1.429 121.933 120.500 0.007 0.000 2.522 161 R HA 0.634 4.974 4.340 0.000 0.000 0.273 161 R C -2.045 174.223 176.300 -0.054 0.000 1.133 161 R CA -1.039 55.056 56.100 -0.008 0.000 0.969 161 R CB 0.737 31.034 30.300 -0.005 0.000 1.235 161 R HN 0.437 nan 8.270 nan 0.000 0.433 162 L N 2.152 123.324 121.223 -0.085 0.000 2.329 162 L HA 0.501 4.841 4.340 0.000 0.000 0.279 162 L C -0.427 176.336 176.870 -0.179 0.000 1.014 162 L CA 0.133 54.861 54.840 -0.186 0.000 0.814 162 L CB 1.755 43.647 42.059 -0.278 0.000 1.257 162 L HN 0.847 nan 8.230 nan 0.000 0.424 163 D N 2.684 122.972 120.400 -0.187 0.000 2.403 163 D HA 0.176 4.817 4.640 0.000 0.000 0.280 163 D C 0.264 176.494 176.300 -0.116 0.000 1.091 163 D CA 0.169 54.096 54.000 -0.122 0.000 0.884 163 D CB 1.054 41.812 40.800 -0.070 0.000 1.427 163 D HN 0.450 nan 8.370 nan 0.000 0.504 164 R N -0.429 119.982 120.500 -0.148 0.000 2.960 164 R HA 0.491 4.831 4.340 0.000 0.000 0.249 164 R C -0.891 175.326 176.300 -0.139 0.000 1.192 164 R CA -0.773 55.308 56.100 -0.032 0.000 1.035 164 R CB 1.410 31.728 30.300 0.030 0.000 1.234 164 R HN -0.135 nan 8.270 nan 0.000 0.493 165 W N 0.143 121.393 121.300 -0.083 0.000 2.568 165 W HA 0.341 5.001 4.660 0.000 0.000 0.396 165 W C 0.200 176.697 176.519 -0.037 0.000 1.554 165 W CA -0.505 56.803 57.345 -0.062 0.000 1.605 165 W CB 0.341 29.789 29.460 -0.020 0.000 1.543 165 W HN 0.135 nan 8.180 nan 0.000 0.692 166 E N 1.184 121.554 120.200 0.283 0.000 2.331 166 E HA 0.137 4.487 4.350 0.000 0.000 0.272 166 E C -1.727 174.972 176.600 0.165 0.000 1.036 166 E CA -1.366 55.155 56.400 0.202 0.000 0.864 166 E CB 1.089 30.925 29.700 0.226 0.000 1.035 166 E HN 0.036 nan 8.360 nan 0.000 0.408 167 P HA 0.032 nan 4.420 nan 0.000 0.261 167 P C 0.564 177.914 177.300 0.083 0.000 1.268 167 P CA 0.259 63.424 63.100 0.109 0.000 0.833 167 P CB 0.399 32.153 31.700 0.091 0.000 1.231 168 E N 0.806 121.054 120.200 0.080 0.000 2.482 168 E HA -0.067 4.283 4.350 0.000 0.000 0.196 168 E C 1.372 177.991 176.600 0.033 0.000 1.047 168 E CA 0.671 57.104 56.400 0.056 0.000 0.869 168 E CB -0.745 28.990 29.700 0.058 0.000 0.836 168 E HN 0.307 nan 8.360 nan 0.000 0.520 169 L N -1.282 119.951 121.223 0.017 0.000 2.551 169 L HA 0.273 4.613 4.340 0.000 0.000 0.228 169 L C 1.599 178.462 176.870 -0.013 0.000 1.153 169 L CA 1.342 56.157 54.840 -0.042 0.000 0.851 169 L CB -0.516 41.445 42.059 -0.162 0.000 0.959 169 L HN 0.002 nan 8.230 nan 0.000 0.451 170 G N -0.337 108.478 108.800 0.025 0.000 3.959 170 G HA2 0.153 4.113 3.960 0.000 0.000 0.298 170 G HA3 0.153 4.113 3.960 0.000 0.000 0.298 170 G C 0.881 175.800 174.900 0.032 0.000 1.211 170 G CA 0.022 45.146 45.100 0.039 0.000 1.001 170 G HN 0.462 nan 8.290 nan 0.000 0.561 171 E N 0.702 120.914 120.200 0.020 0.000 2.190 171 E HA 0.267 4.617 4.350 0.000 0.000 0.191 171 E C 1.767 178.376 176.600 0.015 0.000 0.978 171 E CA 0.687 57.097 56.400 0.018 0.000 0.839 171 E CB -0.043 29.665 29.700 0.013 0.000 0.787 171 E HN 0.463 nan 8.360 nan 0.000 0.473 172 A N 0.619 123.445 122.820 0.009 0.000 2.745 172 A HA -0.208 4.112 4.320 0.000 0.000 0.296 172 A C 0.190 177.773 177.584 -0.001 0.000 1.500 172 A CA 0.654 52.695 52.037 0.007 0.000 0.766 172 A CB -2.712 16.303 19.000 0.027 0.000 1.030 172 A HN 0.396 nan 8.150 nan 0.000 0.489 173 I N 0.520 121.086 120.570 -0.006 0.000 2.752 173 I HA 0.087 4.257 4.170 0.000 0.000 0.289 173 I C -1.549 174.556 176.117 -0.021 0.000 1.197 173 I CA -1.119 60.175 61.300 -0.010 0.000 1.432 173 I CB 0.283 38.277 38.000 -0.010 0.000 1.359 173 I HN 0.183 nan 8.210 nan 0.000 0.571 174 P HA -0.001 nan 4.420 nan 0.000 0.262 174 P C 0.055 177.331 177.300 -0.041 0.000 1.182 174 P CA 0.434 63.514 63.100 -0.033 0.000 0.761 174 P CB 0.313 31.999 31.700 -0.024 0.000 0.795 175 N N -0.608 118.056 118.700 -0.059 0.000 2.951 175 N HA -0.185 4.555 4.740 0.000 0.000 0.213 175 N C 0.078 175.556 175.510 -0.054 0.000 0.877 175 N CA 1.183 54.197 53.050 -0.060 0.000 1.042 175 N CB -1.564 36.896 38.487 -0.046 0.000 1.005 175 N HN 0.521 nan 8.380 nan 0.000 0.604 176 D N 1.910 122.282 120.400 -0.046 0.000 2.401 176 D HA 0.071 4.712 4.640 0.000 0.000 0.254 176 D C 0.911 177.181 176.300 -0.050 0.000 1.192 176 D CA 0.526 54.502 54.000 -0.040 0.000 0.885 176 D CB 0.473 41.254 40.800 -0.030 0.000 1.147 176 D HN 0.223 nan 8.370 nan 0.000 0.478 177 E N 2.672 122.844 120.200 -0.047 0.000 2.489 177 E HA 0.019 4.369 4.350 0.000 0.000 0.193 177 E C 0.253 176.826 176.600 -0.046 0.000 1.057 177 E CA -0.055 56.315 56.400 -0.051 0.000 0.866 177 E CB 0.444 30.118 29.700 -0.043 0.000 0.916 177 E HN 0.314 nan 8.360 nan 0.000 0.500 178 R N 1.877 122.352 120.500 -0.042 0.000 2.570 178 R HA -0.028 4.312 4.340 0.000 0.000 0.277 178 R C -0.261 176.004 176.300 -0.059 0.000 1.039 178 R CA 0.249 56.321 56.100 -0.046 0.000 1.065 178 R CB 0.233 30.510 30.300 -0.038 0.000 0.964 178 R HN 0.048 nan 8.270 nan 0.000 0.428 179 D N 0.117 120.471 120.400 -0.076 0.000 2.800 179 D HA -0.144 4.496 4.640 0.000 0.000 0.232 179 D C -0.196 176.060 176.300 -0.074 0.000 1.137 179 D CA 1.734 55.675 54.000 -0.099 0.000 0.718 179 D CB -1.243 39.492 40.800 -0.110 0.000 1.084 179 D HN 0.745 nan 8.370 nan 0.000 0.432 180 T N -3.939 110.576 114.554 -0.065 0.000 2.930 180 T HA 0.760 5.110 4.350 0.000 0.000 0.290 180 T C 0.079 174.743 174.700 -0.060 0.000 1.052 180 T CA -0.428 61.628 62.100 -0.074 0.000 1.017 180 T CB 3.455 72.278 68.868 -0.075 0.000 1.137 180 T HN 0.035 nan 8.240 nan 0.000 0.511 181 T N 0.011 114.514 114.554 -0.085 0.000 2.778 181 T HA 0.667 5.017 4.350 0.000 0.000 0.293 181 T C -1.357 173.338 174.700 -0.008 0.000 1.144 181 T CA -0.904 61.173 62.100 -0.037 0.000 1.010 181 T CB 1.457 70.320 68.868 -0.009 0.000 1.325 181 T HN 0.740 nan 8.240 nan 0.000 0.515 182 M N 1.986 121.616 119.600 0.051 0.000 2.508 182 M HA 0.382 4.862 4.480 0.000 0.000 0.327 182 M C -1.811 174.584 176.300 0.158 0.000 1.160 182 M CA -2.185 53.188 55.300 0.121 0.000 0.980 182 M CB 2.204 34.853 32.600 0.083 0.000 1.693 182 M HN 0.368 nan 8.290 nan 0.000 0.452 183 P HA -0.176 nan 4.420 nan 0.000 0.216 183 P C 0.988 178.347 177.300 0.099 0.000 1.153 183 P CA 1.726 64.940 63.100 0.189 0.000 0.858 183 P CB 0.008 31.789 31.700 0.135 0.000 0.789 184 A N -0.301 122.565 122.820 0.078 0.000 1.902 184 A HA -0.140 4.180 4.320 0.000 0.000 0.217 184 A C 2.304 179.907 177.584 0.032 0.000 1.181 184 A CA 2.245 54.306 52.037 0.041 0.000 0.623 184 A CB -1.574 17.448 19.000 0.036 0.000 0.818 184 A HN 0.210 nan 8.150 nan 0.000 0.443 185 A N -0.946 121.899 122.820 0.041 0.000 1.855 185 A HA -0.049 4.271 4.320 0.000 0.000 0.215 185 A C 2.175 179.777 177.584 0.030 0.000 1.191 185 A CA 2.228 54.277 52.037 0.020 0.000 0.613 185 A CB -0.576 18.433 19.000 0.015 0.000 0.829 185 A HN 0.584 nan 8.150 nan 0.000 0.442 186 M N 0.704 120.347 119.600 0.072 0.000 2.106 186 M HA -0.144 4.336 4.480 0.000 0.000 0.259 186 M C 2.037 178.373 176.300 0.060 0.000 1.068 186 M CA 1.925 57.283 55.300 0.096 0.000 1.100 186 M CB -0.789 31.931 32.600 0.199 0.000 1.351 186 M HN 0.385 nan 8.290 nan 0.000 0.404 187 A N -1.521 121.324 122.820 0.041 0.000 1.872 187 A HA -0.109 4.211 4.320 0.000 0.000 0.214 187 A C 2.234 179.822 177.584 0.006 0.000 1.187 187 A CA 2.156 54.200 52.037 0.011 0.000 0.614 187 A CB -1.373 17.620 19.000 -0.013 0.000 0.826 187 A HN 0.549 nan 8.150 nan 0.000 0.442 188 T N -0.255 114.299 114.554 -0.000 0.000 2.759 188 T HA -0.115 4.235 4.350 0.000 0.000 0.269 188 T C 1.982 176.671 174.700 -0.018 0.000 1.042 188 T CA 1.986 64.079 62.100 -0.012 0.000 1.140 188 T CB -0.404 68.451 68.868 -0.022 0.000 0.864 188 T HN 0.552 nan 8.240 nan 0.000 0.455 189 T N 2.001 116.546 114.554 -0.014 0.000 2.770 189 T HA 0.028 4.378 4.350 0.000 0.000 0.263 189 T C 1.871 176.576 174.700 0.008 0.000 1.039 189 T CA 0.713 62.801 62.100 -0.021 0.000 1.142 189 T CB -0.433 68.422 68.868 -0.022 0.000 0.868 189 T HN 0.145 nan 8.240 nan 0.000 0.435 190 L N 1.574 122.814 121.223 0.029 0.000 2.127 190 L HA -0.046 4.294 4.340 0.000 0.000 0.211 190 L C 2.429 179.322 176.870 0.039 0.000 1.089 190 L CA 1.779 56.646 54.840 0.045 0.000 0.757 190 L CB -0.472 41.615 42.059 0.047 0.000 0.899 190 L HN 0.097 nan 8.230 nan 0.000 0.434 191 R N -0.523 119.992 120.500 0.024 0.000 2.075 191 R HA -0.154 4.186 4.340 0.000 0.000 0.232 191 R C 2.307 178.616 176.300 0.015 0.000 1.126 191 R CA 1.544 57.656 56.100 0.021 0.000 0.963 191 R CB -0.147 30.159 30.300 0.011 0.000 0.858 191 R HN 0.338 nan 8.270 nan 0.000 0.435 192 K N 0.109 120.511 120.400 0.002 0.000 2.097 192 K HA -0.134 4.187 4.320 0.000 0.000 0.206 192 K C 1.981 178.590 176.600 0.015 0.000 1.049 192 K CA 1.033 57.317 56.287 -0.005 0.000 0.933 192 K CB -0.081 32.399 32.500 -0.033 0.000 0.717 192 K HN 0.096 nan 8.250 nan 0.000 0.442 193 L N 0.779 122.022 121.223 0.033 0.000 2.056 193 L HA -0.126 4.214 4.340 0.000 0.000 0.207 193 L C 1.979 178.884 176.870 0.059 0.000 1.078 193 L CA 1.628 56.508 54.840 0.067 0.000 0.749 193 L CB -0.536 41.580 42.059 0.095 0.000 0.901 193 L HN 0.181 nan 8.230 nan 0.000 0.433 194 L N -2.551 118.703 121.223 0.050 0.000 2.446 194 L HA -0.031 4.310 4.340 0.000 0.000 0.219 194 L C 1.749 178.635 176.870 0.026 0.000 1.116 194 L CA 0.721 55.588 54.840 0.046 0.000 0.844 194 L CB -0.179 41.915 42.059 0.059 0.000 0.970 194 L HN 0.236 nan 8.230 nan 0.000 0.457 195 T N -1.651 112.915 114.554 0.020 0.000 3.010 195 T HA 0.201 4.551 4.350 0.000 0.000 0.253 195 T C 0.851 175.554 174.700 0.005 0.000 0.939 195 T CA 0.307 62.412 62.100 0.009 0.000 0.910 195 T CB 0.524 69.397 68.868 0.009 0.000 1.226 195 T HN 0.325 nan 8.240 nan 0.000 0.508 196 G N 0.490 109.295 108.800 0.008 0.000 2.535 196 G HA2 0.343 4.303 3.960 0.000 0.000 0.282 196 G HA3 0.343 4.303 3.960 0.000 0.000 0.282 196 G C 0.175 175.080 174.900 0.008 0.000 1.350 196 G CA -0.164 44.938 45.100 0.004 0.000 1.039 196 G HN 0.173 nan 8.290 nan 0.000 0.509 197 E N -1.102 119.102 120.200 0.007 0.000 2.465 197 E HA 0.111 4.461 4.350 0.000 0.000 0.191 197 E C 2.036 178.649 176.600 0.022 0.000 1.053 197 E CA -0.318 56.088 56.400 0.011 0.000 0.869 197 E CB 0.077 29.781 29.700 0.007 0.000 0.977 197 E HN 0.288 nan 8.360 nan 0.000 0.483 198 L N -0.125 121.115 121.223 0.029 0.000 2.017 198 L HA 0.015 4.355 4.340 0.000 0.000 0.208 198 L C 0.187 177.103 176.870 0.076 0.000 1.073 198 L CA 1.399 56.270 54.840 0.052 0.000 0.745 198 L CB -0.104 41.986 42.059 0.052 0.000 0.894 198 L HN 0.101 nan 8.230 nan 0.000 0.432 199 L N -1.219 120.044 121.223 0.067 0.000 2.352 199 L HA 0.347 4.687 4.340 0.000 0.000 0.269 199 L C 0.670 177.558 176.870 0.030 0.000 1.034 199 L CA -0.364 54.511 54.840 0.057 0.000 0.806 199 L CB 0.833 42.928 42.059 0.059 0.000 1.244 199 L HN 0.212 nan 8.230 nan 0.000 0.447 200 T N -1.053 113.512 114.554 0.019 0.000 2.856 200 T HA 0.239 4.589 4.350 0.000 0.000 0.306 200 T C 1.464 176.159 174.700 -0.007 0.000 1.062 200 T CA -0.315 61.787 62.100 0.004 0.000 1.083 200 T CB 0.309 69.177 68.868 -0.001 0.000 0.984 200 T HN 0.464 nan 8.240 nan 0.000 0.542 201 L N 0.650 121.864 121.223 -0.014 0.000 2.131 201 L HA 0.179 4.519 4.340 0.000 0.000 0.210 201 L C 2.778 179.625 176.870 -0.039 0.000 1.092 201 L CA 1.683 56.509 54.840 -0.024 0.000 0.759 201 L CB -1.831 40.212 42.059 -0.025 0.000 0.903 201 L HN 0.777 nan 8.230 nan 0.000 0.435 202 A N -0.309 122.487 122.820 -0.041 0.000 1.978 202 A HA -0.152 4.168 4.320 0.000 0.000 0.220 202 A C 2.472 180.005 177.584 -0.085 0.000 1.170 202 A CA 2.034 54.034 52.037 -0.061 0.000 0.636 202 A CB -0.885 18.084 19.000 -0.052 0.000 0.810 202 A HN 0.541 nan 8.150 nan 0.000 0.448 203 S N -0.815 114.849 115.700 -0.060 0.000 2.377 203 S HA -0.065 4.405 4.470 0.000 0.000 0.223 203 S C 2.070 176.636 174.600 -0.057 0.000 1.030 203 S CA 0.828 58.990 58.200 -0.062 0.000 0.970 203 S CB -0.252 62.940 63.200 -0.014 0.000 0.830 203 S HN 0.607 nan 8.310 nan 0.000 0.473 204 R N 1.012 121.495 120.500 -0.029 0.000 2.096 204 R HA -0.163 4.177 4.340 0.000 0.000 0.240 204 R C 2.508 178.782 176.300 -0.043 0.000 1.139 204 R CA 1.596 57.687 56.100 -0.015 0.000 0.952 204 R CB -0.430 29.866 30.300 -0.007 0.000 0.854 204 R HN 0.289 nan 8.270 nan 0.000 0.436 205 Q N 1.023 120.779 119.800 -0.072 0.000 2.084 205 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 205 Q C 2.059 177.958 176.000 -0.167 0.000 0.978 205 Q CA 1.824 57.571 55.803 -0.093 0.000 0.844 205 Q CB -0.138 28.544 28.738 -0.093 0.000 0.898 205 Q HN 0.182 nan 8.270 nan 0.000 0.426 206 Q N -0.550 119.092 119.800 -0.263 0.000 2.079 206 Q HA -0.114 4.226 4.340 0.000 0.000 0.200 206 Q C 1.795 177.436 176.000 -0.598 0.000 0.974 206 Q CA 1.359 56.830 55.803 -0.553 0.000 0.840 206 Q CB -0.595 27.745 28.738 -0.663 0.000 0.898 206 Q HN 0.448 nan 8.270 nan 0.000 0.430 207 L N 0.172 121.255 121.223 -0.234 0.000 1.971 207 L HA -0.141 4.200 4.340 0.000 0.000 0.215 207 L C 2.286 179.216 176.870 0.100 0.000 1.072 207 L CA 1.959 56.837 54.840 0.064 0.000 0.758 207 L CB -0.887 41.237 42.059 0.109 0.000 0.889 207 L HN 0.504 nan 8.230 nan 0.000 0.433 208 I N -1.001 119.600 120.570 0.051 0.000 2.394 208 I HA -0.277 3.893 4.170 0.000 0.000 0.251 208 I C 1.772 177.958 176.117 0.114 0.000 1.136 208 I CA 1.315 62.684 61.300 0.115 0.000 1.425 208 I CB -0.209 37.873 38.000 0.136 0.000 1.079 208 I HN 0.331 nan 8.210 nan 0.000 0.425 209 D N 0.130 120.533 120.400 0.005 0.000 2.144 209 D HA -0.213 4.427 4.640 0.000 0.000 0.199 209 D C 1.818 178.156 176.300 0.063 0.000 0.984 209 D CA 1.079 55.072 54.000 -0.013 0.000 0.834 209 D CB -0.195 40.509 40.800 -0.161 0.000 0.955 209 D HN 0.443 nan 8.370 nan 0.000 0.465 210 W N 0.537 121.851 121.300 0.024 0.000 2.409 210 W HA 0.061 4.721 4.660 0.000 0.000 0.299 210 W C 2.322 178.838 176.519 -0.006 0.000 1.203 210 W CA 0.382 57.729 57.345 0.003 0.000 1.298 210 W CB -0.898 28.557 29.460 -0.008 0.000 1.127 210 W HN 0.069 nan 8.180 nan 0.000 0.528 211 M N -0.139 119.602 119.600 0.234 0.000 2.086 211 M HA -0.212 4.268 4.480 0.000 0.000 0.261 211 M C 1.976 178.301 176.300 0.043 0.000 1.067 211 M CA 1.940 57.308 55.300 0.114 0.000 1.116 211 M CB -0.877 31.781 32.600 0.097 0.000 1.348 211 M HN -0.045 nan 8.290 nan 0.000 0.407 212 E N 0.719 120.937 120.200 0.029 0.000 2.171 212 E HA -0.198 4.152 4.350 0.000 0.000 0.197 212 E C 1.510 178.097 176.600 -0.022 0.000 0.997 212 E CA 1.347 57.706 56.400 -0.068 0.000 0.810 212 E CB 0.028 29.706 29.700 -0.037 0.000 0.738 212 E HN 0.504 nan 8.360 nan 0.000 0.467 213 A N 0.943 123.793 122.820 0.050 0.000 2.259 213 A HA -0.017 4.303 4.320 0.000 0.000 0.208 213 A C 0.380 177.988 177.584 0.041 0.000 1.201 213 A CA 0.067 52.138 52.037 0.058 0.000 0.824 213 A CB -0.109 18.957 19.000 0.111 0.000 0.838 213 A HN 0.224 nan 8.150 nan 0.000 0.485 214 D N 0.752 121.166 120.400 0.023 0.000 2.570 214 D HA -0.031 4.609 4.640 0.000 0.000 0.243 214 D C 0.840 177.142 176.300 0.004 0.000 1.171 214 D CA 0.443 54.449 54.000 0.009 0.000 0.879 214 D CB 0.649 41.445 40.800 -0.008 0.000 1.143 214 D HN 0.092 nan 8.370 nan 0.000 0.511 215 K N 2.669 123.077 120.400 0.012 0.000 2.356 215 K HA 0.085 4.405 4.320 0.000 0.000 0.195 215 K C 0.732 177.343 176.600 0.017 0.000 1.037 215 K CA 0.095 56.392 56.287 0.015 0.000 1.014 215 K CB 0.266 32.780 32.500 0.022 0.000 0.815 215 K HN 0.263 nan 8.250 nan 0.000 0.507 216 V N 0.229 120.154 119.914 0.020 0.000 4.219 216 V HA 0.402 4.522 4.120 0.000 0.000 0.275 216 V C 1.191 177.283 176.094 -0.003 0.000 1.240 216 V CA -0.037 62.272 62.300 0.016 0.000 0.821 216 V CB 0.400 32.240 31.823 0.028 0.000 1.250 216 V HN 0.253 nan 8.190 nan 0.000 0.428 217 A N -0.743 122.071 122.820 -0.010 0.000 3.100 217 A HA -0.228 4.092 4.320 0.000 0.000 0.268 217 A C 1.781 179.349 177.584 -0.026 0.000 1.227 217 A CA 1.717 53.742 52.037 -0.021 0.000 0.967 217 A CB -2.190 16.795 19.000 -0.025 0.000 1.066 217 A HN 1.684 nan 8.150 nan 0.000 0.787 218 G N 0.022 108.809 108.800 -0.021 0.000 2.476 218 G HA2 -0.085 3.875 3.960 0.000 0.000 0.218 218 G HA3 -0.085 3.875 3.960 0.000 0.000 0.218 218 G C -0.179 174.704 174.900 -0.029 0.000 1.164 218 G CA 1.532 46.617 45.100 -0.024 0.000 0.768 218 G HN 0.613 nan 8.290 nan 0.000 0.560 219 P HA 0.088 nan 4.420 nan 0.000 0.234 219 P C 0.871 178.153 177.300 -0.029 0.000 1.167 219 P CA 0.258 63.343 63.100 -0.026 0.000 0.763 219 P CB 0.202 31.889 31.700 -0.021 0.000 0.835 220 L N -1.509 119.695 121.223 -0.032 0.000 2.650 220 L HA 0.112 4.452 4.340 0.000 0.000 0.145 220 L C 2.022 178.868 176.870 -0.041 0.000 1.710 220 L CA 0.163 54.983 54.840 -0.034 0.000 3.000 220 L CB -1.716 40.322 42.059 -0.034 0.000 3.029 220 L HN -0.216 nan 8.230 nan 0.000 0.800 221 L N 0.107 121.305 121.223 -0.042 0.000 2.129 221 L HA -0.151 4.189 4.340 0.000 0.000 0.212 221 L C 2.661 179.488 176.870 -0.072 0.000 1.087 221 L CA 1.555 56.365 54.840 -0.049 0.000 0.757 221 L CB -0.818 41.219 42.059 -0.037 0.000 0.896 221 L HN 0.400 nan 8.230 nan 0.000 0.434 222 R N -1.062 119.399 120.500 -0.067 0.000 2.120 222 R HA -0.118 4.222 4.340 0.000 0.000 0.234 222 R C 2.233 178.485 176.300 -0.080 0.000 1.123 222 R CA 1.373 57.428 56.100 -0.076 0.000 0.975 222 R CB -0.405 29.858 30.300 -0.062 0.000 0.866 222 R HN 0.544 nan 8.270 nan 0.000 0.446 223 S N -0.476 115.182 115.700 -0.069 0.000 2.561 223 S HA 0.068 4.538 4.470 0.000 0.000 0.225 223 S C 1.506 176.055 174.600 -0.086 0.000 0.977 223 S CA 0.640 58.800 58.200 -0.066 0.000 0.926 223 S CB 0.543 63.713 63.200 -0.050 0.000 0.769 223 S HN 0.302 nan 8.310 nan 0.000 0.533 224 A N 0.097 122.850 122.820 -0.110 0.000 2.470 224 A HA 0.603 4.923 4.320 0.000 0.000 0.251 224 A C 0.184 177.628 177.584 -0.234 0.000 1.245 224 A CA -0.433 51.517 52.037 -0.145 0.000 0.932 224 A CB -0.002 18.924 19.000 -0.125 0.000 1.037 224 A HN 0.469 nan 8.150 nan 0.000 0.522 225 L N 1.791 122.878 121.223 -0.228 0.000 2.275 225 L HA 0.526 4.866 4.340 0.000 0.000 0.288 225 L C -2.384 174.330 176.870 -0.260 0.000 1.046 225 L CA -1.757 52.885 54.840 -0.329 0.000 0.805 225 L CB 1.123 43.050 42.059 -0.219 0.000 1.193 225 L HN 0.032 nan 8.230 nan 0.000 0.426 226 P HA 0.345 nan 4.420 nan 0.000 0.276 226 P C -1.202 176.116 177.300 0.031 0.000 1.252 226 P CA -0.625 62.395 63.100 -0.133 0.000 0.802 226 P CB 0.623 32.260 31.700 -0.104 0.000 1.035 227 A N 0.530 123.386 122.820 0.059 0.000 2.462 227 A HA 0.470 4.790 4.320 0.000 0.000 0.243 227 A C 1.366 179.041 177.584 0.152 0.000 1.076 227 A CA 0.677 52.764 52.037 0.083 0.000 0.773 227 A CB -1.181 17.845 19.000 0.044 0.000 1.010 227 A HN 0.887 nan 8.150 nan 0.000 0.493 228 G N 0.078 108.953 108.800 0.125 0.000 2.234 228 G HA2 -0.222 3.738 3.960 0.000 0.000 0.235 228 G HA3 -0.222 3.738 3.960 0.000 0.000 0.235 228 G C -0.077 174.864 174.900 0.068 0.000 0.997 228 G CA 0.161 45.308 45.100 0.079 0.000 0.623 228 G HN 0.742 nan 8.290 nan 0.000 0.514 229 W N 0.680 121.944 121.300 -0.060 0.000 2.316 229 W HA 0.710 5.370 4.660 0.000 0.000 0.321 229 W C 0.431 176.953 176.519 0.004 0.000 1.203 229 W CA -0.998 56.305 57.345 -0.071 0.000 1.214 229 W CB 0.412 29.785 29.460 -0.145 0.000 1.169 229 W HN 0.128 nan 8.180 nan 0.000 0.561 230 F N 5.248 125.252 119.950 0.090 0.000 2.396 230 F HA 0.588 5.115 4.527 0.000 0.000 0.343 230 F C -0.463 175.400 175.800 0.105 0.000 1.104 230 F CA -0.884 57.155 58.000 0.065 0.000 1.161 230 F CB 0.288 39.295 39.000 0.011 0.000 1.146 230 F HN 0.178 nan 8.300 nan 0.000 0.522 231 I N 5.190 125.290 120.570 -0.783 0.000 2.610 231 I HA 0.616 4.786 4.170 0.000 0.000 0.289 231 I C -1.732 173.950 176.117 -0.724 0.000 1.163 231 I CA -0.567 60.387 61.300 -0.575 0.000 1.044 231 I CB 1.553 39.434 38.000 -0.198 0.000 1.251 231 I HN 0.779 nan 8.210 nan 0.000 0.424 232 A N 5.790 128.343 122.820 -0.445 0.000 2.330 232 A HA 0.815 5.135 4.320 0.000 0.000 0.313 232 A C -1.477 176.076 177.584 -0.051 0.000 1.124 232 A CA -0.353 51.571 52.037 -0.189 0.000 0.774 232 A CB 0.907 19.917 19.000 0.016 0.000 1.198 232 A HN 0.718 nan 8.150 nan 0.000 0.465 233 D N 0.919 121.297 120.400 -0.038 0.000 2.599 233 D HA 0.639 5.279 4.640 0.000 0.000 0.252 233 D C -1.113 175.180 176.300 -0.012 0.000 1.232 233 D CA -0.614 53.373 54.000 -0.022 0.000 0.819 233 D CB 1.297 42.072 40.800 -0.042 0.000 1.401 233 D HN 0.297 nan 8.370 nan 0.000 0.429 234 K N 0.048 120.439 120.400 -0.016 0.000 2.535 234 K HA 0.559 4.879 4.320 0.000 0.000 0.250 234 K C -1.114 175.473 176.600 -0.022 0.000 0.948 234 K CA -0.376 55.902 56.287 -0.016 0.000 0.796 234 K CB 1.680 34.173 32.500 -0.012 0.000 1.216 234 K HN 0.592 nan 8.250 nan 0.000 0.432 235 S N 1.328 117.018 115.700 -0.016 0.000 2.713 235 S HA 0.897 5.367 4.470 0.000 0.000 0.283 235 S C 0.121 174.732 174.600 0.018 0.000 1.161 235 S CA -0.542 57.650 58.200 -0.014 0.000 0.999 235 S CB 1.648 64.837 63.200 -0.018 0.000 1.039 235 S HN 0.720 nan 8.310 nan 0.000 0.548 236 G N -0.757 108.065 108.800 0.037 0.000 2.682 236 G HA2 0.718 4.678 3.960 0.000 0.000 0.300 236 G HA3 0.718 4.678 3.960 0.000 0.000 0.300 236 G C -1.220 173.723 174.900 0.072 0.000 1.391 236 G CA -0.601 44.549 45.100 0.083 0.000 0.990 236 G HN 1.113 nan 8.290 nan 0.000 0.501 237 A N 0.142 122.998 122.820 0.060 0.000 2.413 237 A HA 1.044 5.364 4.320 0.000 0.000 0.307 237 A C 0.196 177.815 177.584 0.058 0.000 1.087 237 A CA -0.096 51.967 52.037 0.044 0.000 0.750 237 A CB 2.063 21.061 19.000 -0.004 0.000 1.296 237 A HN 1.962 nan 8.150 nan 0.000 0.423 238 G N -0.297 108.536 108.800 0.057 0.000 2.721 238 G HA2 0.540 4.500 3.960 0.000 0.000 0.296 238 G HA3 0.540 4.500 3.960 0.000 0.000 0.296 238 G C -1.132 173.793 174.900 0.043 0.000 1.383 238 G CA -0.520 44.614 45.100 0.056 0.000 0.788 238 G HN 0.743 nan 8.290 nan 0.000 0.500 239 E N -0.382 119.842 120.200 0.039 0.000 2.392 239 E HA 0.470 4.820 4.350 0.000 0.000 0.256 239 E C 0.440 177.062 176.600 0.037 0.000 1.145 239 E CA 0.017 56.436 56.400 0.032 0.000 0.929 239 E CB 0.271 29.987 29.700 0.027 0.000 0.998 239 E HN 0.479 nan 8.360 nan 0.000 0.442 240 R N 1.308 121.827 120.500 0.031 0.000 3.264 240 R HA -0.224 4.116 4.340 0.000 0.000 0.251 240 R C 0.705 177.033 176.300 0.046 0.000 0.971 240 R CA 0.435 56.555 56.100 0.034 0.000 0.658 240 R CB -2.371 27.947 30.300 0.030 0.000 1.095 240 R HN 0.929 nan 8.270 nan 0.000 0.443 241 G N -0.573 108.254 108.800 0.044 0.000 2.187 241 G HA2 -0.396 3.564 3.960 0.000 0.000 0.261 241 G HA3 -0.396 3.564 3.960 0.000 0.000 0.261 241 G C 0.144 175.088 174.900 0.072 0.000 1.000 241 G CA 0.527 45.658 45.100 0.051 0.000 0.718 241 G HN 0.476 nan 8.290 nan 0.000 0.519 242 S N -0.514 115.233 115.700 0.079 0.000 2.549 242 S HA 0.634 5.104 4.470 0.000 0.000 0.279 242 S C 0.456 175.118 174.600 0.103 0.000 1.321 242 S CA 0.190 58.456 58.200 0.110 0.000 1.054 242 S CB 1.627 64.891 63.200 0.107 0.000 0.899 242 S HN 0.760 nan 8.310 nan 0.000 0.497 243 R N 0.631 121.207 120.500 0.128 0.000 2.663 243 R HA 0.684 5.024 4.340 0.000 0.000 0.267 243 R C -0.561 175.806 176.300 0.113 0.000 1.038 243 R CA -0.021 56.137 56.100 0.097 0.000 0.886 243 R CB 1.535 31.868 30.300 0.055 0.000 1.249 243 R HN 0.856 nan 8.270 nan 0.000 0.463 244 G N 1.692 110.524 108.800 0.053 0.000 2.506 244 G HA2 0.581 4.541 3.960 0.000 0.000 0.292 244 G HA3 0.581 4.541 3.960 0.000 0.000 0.292 244 G C -1.877 172.933 174.900 -0.150 0.000 1.425 244 G CA -0.318 44.732 45.100 -0.084 0.000 0.788 244 G HN 0.685 nan 8.290 nan 0.000 0.490 245 I N -0.083 120.295 120.570 -0.319 0.000 2.785 245 I HA 0.603 4.773 4.170 0.000 0.000 0.293 245 I C -1.363 174.592 176.117 -0.269 0.000 1.446 245 I CA -1.252 59.923 61.300 -0.209 0.000 1.028 245 I CB 2.066 39.991 38.000 -0.125 0.000 1.349 245 I HN 0.783 nan 8.210 nan 0.000 0.438 246 I N 4.333 124.810 120.570 -0.156 0.000 2.646 246 I HA 1.021 5.191 4.170 0.000 0.000 0.299 246 I C -0.858 175.229 176.117 -0.050 0.000 1.036 246 I CA -0.501 60.731 61.300 -0.113 0.000 1.074 246 I CB 1.991 39.957 38.000 -0.057 0.000 1.258 246 I HN 0.669 nan 8.210 nan 0.000 0.430 247 A N 3.553 126.358 122.820 -0.024 0.000 2.594 247 A HA 0.843 5.163 4.320 0.000 0.000 0.296 247 A C -1.262 176.362 177.584 0.067 0.000 1.061 247 A CA -0.435 51.611 52.037 0.015 0.000 0.689 247 A CB 1.450 20.453 19.000 0.005 0.000 1.280 247 A HN 1.303 nan 8.150 nan 0.000 0.406 248 A N 1.798 124.687 122.820 0.115 0.000 2.271 248 A HA 0.780 5.100 4.320 0.000 0.000 0.317 248 A C -0.270 177.477 177.584 0.271 0.000 1.245 248 A CA -0.297 51.862 52.037 0.204 0.000 0.857 248 A CB 0.098 19.244 19.000 0.244 0.000 1.175 248 A HN 2.089 nan 8.150 nan 0.000 0.512 249 L N 0.534 121.956 121.223 0.332 0.000 2.409 249 L HA 1.091 5.431 4.340 0.000 0.000 0.255 249 L C -0.261 176.878 176.870 0.448 0.000 1.027 249 L CA -0.678 54.388 54.840 0.377 0.000 0.834 249 L CB 2.177 44.399 42.059 0.272 0.000 1.426 249 L HN 1.076 nan 8.230 nan 0.000 0.411 250 G N 0.295 109.298 108.800 0.340 0.000 2.489 250 G HA2 0.572 4.532 3.960 0.000 0.000 0.291 250 G HA3 0.572 4.532 3.960 0.000 0.000 0.291 250 G C -3.464 171.100 174.900 -0.560 0.000 1.487 250 G CA -0.778 44.307 45.100 -0.024 0.000 0.795 250 G HN 0.483 nan 8.290 nan 0.000 0.513 251 P HA 0.403 nan 4.420 nan 0.000 0.278 251 P C -0.763 176.087 177.300 -0.751 0.000 1.258 251 P CA -0.019 62.022 63.100 -1.766 0.000 0.811 251 P CB 0.705 31.373 31.700 -1.721 0.000 1.063 252 D N 0.083 120.134 120.400 -0.581 0.000 2.907 252 D HA -0.149 4.491 4.640 0.000 0.000 0.226 252 D C 1.006 177.199 176.300 -0.178 0.000 1.141 252 D CA 1.679 55.503 54.000 -0.294 0.000 0.779 252 D CB -2.030 38.620 40.800 -0.249 0.000 1.095 252 D HN 0.837 nan 8.370 nan 0.000 0.430 253 G N -0.507 108.222 108.800 -0.119 0.000 2.175 253 G HA2 -0.382 3.578 3.960 0.000 0.000 0.265 253 G HA3 -0.382 3.578 3.960 0.000 0.000 0.265 253 G C 0.247 175.120 174.900 -0.046 0.000 0.979 253 G CA 1.119 46.223 45.100 0.006 0.000 0.663 253 G HN 0.516 nan 8.290 nan 0.000 0.533 254 K N 0.763 121.086 120.400 -0.128 0.000 2.316 254 K HA 0.520 4.840 4.320 0.000 0.000 0.251 254 K C -2.678 173.835 176.600 -0.145 0.000 0.934 254 K CA -2.108 54.022 56.287 -0.262 0.000 0.802 254 K CB 3.102 35.482 32.500 -0.201 0.000 1.171 254 K HN -0.000 nan 8.250 nan 0.000 0.426 255 P HA 0.096 nan 4.420 nan 0.000 0.282 255 P C -0.302 177.052 177.300 0.091 0.000 1.249 255 P CA -0.299 62.874 63.100 0.121 0.000 0.806 255 P CB 1.339 33.143 31.700 0.174 0.000 0.984 256 S N 0.900 116.733 115.700 0.222 0.000 2.661 256 S HA 0.267 4.737 4.470 0.000 0.000 0.275 256 S C 0.524 175.253 174.600 0.215 0.000 1.075 256 S CA -0.433 57.887 58.200 0.201 0.000 1.251 256 S CB 0.368 63.707 63.200 0.233 0.000 1.167 256 S HN 0.359 nan 8.310 nan 0.000 0.648 257 R N 0.073 120.751 120.500 0.297 0.000 2.837 257 R HA 0.691 5.031 4.340 0.000 0.000 0.271 257 R C -1.655 174.745 176.300 0.166 0.000 0.993 257 R CA -0.670 55.539 56.100 0.182 0.000 0.931 257 R CB 1.832 32.207 30.300 0.124 0.000 1.206 257 R HN 0.179 nan 8.270 nan 0.000 0.474 258 I N 1.656 122.272 120.570 0.076 0.000 2.404 258 I HA 0.348 4.518 4.170 0.000 0.000 0.293 258 I C -0.710 175.396 176.117 -0.018 0.000 0.992 258 I CA -0.829 60.499 61.300 0.048 0.000 1.149 258 I CB 2.063 40.078 38.000 0.024 0.000 1.315 258 I HN 0.156 nan 8.210 nan 0.000 0.446 259 V N 7.087 126.982 119.914 -0.032 0.000 2.540 259 V HA 0.494 4.614 4.120 0.000 0.000 0.302 259 V C -0.390 175.593 176.094 -0.184 0.000 1.035 259 V CA -0.671 61.543 62.300 -0.143 0.000 0.873 259 V CB 2.079 33.864 31.823 -0.063 0.000 0.992 259 V HN 0.365 nan 8.190 nan 0.000 0.428 260 V N 6.241 125.979 119.914 -0.292 0.000 2.588 260 V HA 0.600 4.720 4.120 0.000 0.000 0.304 260 V C -0.509 175.365 176.094 -0.367 0.000 1.042 260 V CA -0.389 61.732 62.300 -0.298 0.000 0.877 260 V CB 1.917 33.627 31.823 -0.189 0.000 0.996 260 V HN 0.713 nan 8.190 nan 0.000 0.425 261 I N 4.911 125.215 120.570 -0.445 0.000 2.569 261 I HA 0.568 4.738 4.170 0.000 0.000 0.290 261 I C -1.565 174.222 176.117 -0.551 0.000 1.088 261 I CA -0.576 60.531 61.300 -0.321 0.000 1.047 261 I CB 2.242 40.174 38.000 -0.114 0.000 1.237 261 I HN 0.477 nan 8.210 nan 0.000 0.421 262 Y N 2.867 123.002 120.300 -0.275 0.000 2.492 262 Y HA 0.606 5.156 4.550 0.000 0.000 0.346 262 Y C 0.080 175.760 175.900 -0.367 0.000 0.997 262 Y CA -0.784 57.093 58.100 -0.371 0.000 1.025 262 Y CB 2.515 40.584 38.460 -0.651 0.000 1.263 262 Y HN 0.422 nan 8.280 nan 0.000 0.454 263 T N 1.104 115.721 114.554 0.104 0.000 2.909 263 T HA 0.695 5.045 4.350 0.000 0.000 0.299 263 T C -1.381 173.493 174.700 0.289 0.000 1.073 263 T CA -0.360 61.865 62.100 0.209 0.000 0.999 263 T CB 1.604 70.559 68.868 0.145 0.000 1.098 263 T HN 0.688 nan 8.240 nan 0.000 0.477 264 T N 1.324 116.077 114.554 0.332 0.000 2.956 264 T HA 0.625 4.975 4.350 0.000 0.000 0.312 264 T C 0.662 175.446 174.700 0.140 0.000 1.151 264 T CA 0.884 63.109 62.100 0.208 0.000 1.024 264 T CB 0.853 69.838 68.868 0.194 0.000 1.140 264 T HN 1.519 nan 8.240 nan 0.000 0.473 265 G N 2.305 111.161 108.800 0.092 0.000 2.428 265 G HA2 -0.137 3.824 3.960 0.000 0.000 0.199 265 G HA3 -0.137 3.824 3.960 0.000 0.000 0.199 265 G C 0.487 175.420 174.900 0.056 0.000 1.005 265 G CA 0.350 45.488 45.100 0.063 0.000 0.671 265 G HN 1.137 nan 8.290 nan 0.000 0.485 266 S N 0.139 115.878 115.700 0.066 0.000 2.576 266 S HA 0.392 4.862 4.470 0.000 0.000 0.272 266 S C 1.178 175.802 174.600 0.039 0.000 1.352 266 S CA 1.012 59.243 58.200 0.052 0.000 1.021 266 S CB 0.894 64.127 63.200 0.055 0.000 0.887 266 S HN 0.432 nan 8.310 nan 0.000 0.542 267 Q N 1.283 121.102 119.800 0.031 0.000 2.219 267 Q HA 0.323 4.663 4.340 0.000 0.000 0.209 267 Q C 0.339 176.351 176.000 0.021 0.000 0.854 267 Q CA -0.316 55.501 55.803 0.024 0.000 0.960 267 Q CB 0.639 29.389 28.738 0.020 0.000 1.116 267 Q HN 0.720 nan 8.270 nan 0.000 0.500 268 A N 1.001 123.835 122.820 0.023 0.000 2.366 268 A HA 0.284 4.604 4.320 0.000 0.000 0.249 268 A C 0.450 178.043 177.584 0.015 0.000 1.084 268 A CA -0.150 51.898 52.037 0.018 0.000 0.794 268 A CB 0.349 19.361 19.000 0.020 0.000 1.034 268 A HN 0.110 nan 8.150 nan 0.000 0.491 269 T N 1.688 116.248 114.554 0.010 0.000 2.855 269 T HA 0.051 4.402 4.350 0.000 0.000 0.322 269 T C 1.526 176.230 174.700 0.006 0.000 1.088 269 T CA 0.739 62.843 62.100 0.006 0.000 1.104 269 T CB 0.160 69.030 68.868 0.003 0.000 0.996 269 T HN 0.657 nan 8.240 nan 0.000 0.549 270 M N 1.524 121.125 119.600 0.002 0.000 2.080 270 M HA -0.120 4.360 4.480 0.000 0.000 0.260 270 M C 1.636 177.934 176.300 -0.003 0.000 1.068 270 M CA 1.797 57.096 55.300 -0.002 0.000 1.109 270 M CB -0.663 31.930 32.600 -0.010 0.000 1.342 270 M HN 0.540 nan 8.290 nan 0.000 0.405 271 D N 0.072 120.469 120.400 -0.004 0.000 2.133 271 D HA -0.180 4.460 4.640 0.000 0.000 0.195 271 D C 1.950 178.248 176.300 -0.004 0.000 0.997 271 D CA 1.655 55.652 54.000 -0.006 0.000 0.840 271 D CB -0.250 40.547 40.800 -0.006 0.000 0.947 271 D HN 0.589 nan 8.370 nan 0.000 0.452 272 E N 0.039 120.239 120.200 0.000 0.000 2.106 272 E HA -0.075 4.275 4.350 0.000 0.000 0.192 272 E C 2.229 178.831 176.600 0.005 0.000 0.984 272 E CA 0.505 56.906 56.400 0.002 0.000 0.806 272 E CB 0.054 29.757 29.700 0.005 0.000 0.750 272 E HN 0.227 nan 8.360 nan 0.000 0.458 273 R N 0.674 121.179 120.500 0.008 0.000 2.115 273 R HA -0.038 4.302 4.340 0.000 0.000 0.226 273 R C 2.042 178.345 176.300 0.005 0.000 1.100 273 R CA 0.834 56.942 56.100 0.013 0.000 0.980 273 R CB -0.110 30.203 30.300 0.022 0.000 0.875 273 R HN 0.092 nan 8.270 nan 0.000 0.445 274 N N 0.943 119.642 118.700 -0.001 0.000 2.043 274 N HA -0.194 4.546 4.740 0.000 0.000 0.193 274 N C 1.651 177.155 175.510 -0.011 0.000 1.037 274 N CA 1.217 54.261 53.050 -0.009 0.000 0.851 274 N CB -0.313 38.167 38.487 -0.012 0.000 1.027 274 N HN 0.156 nan 8.380 nan 0.000 0.422 275 R N 0.651 121.145 120.500 -0.010 0.000 2.103 275 R HA -0.120 4.220 4.340 0.000 0.000 0.242 275 R C 1.709 178.001 176.300 -0.013 0.000 1.142 275 R CA 1.296 57.388 56.100 -0.013 0.000 0.960 275 R CB 0.054 30.348 30.300 -0.011 0.000 0.858 275 R HN 0.277 nan 8.270 nan 0.000 0.439 276 Q N 0.153 119.948 119.800 -0.008 0.000 2.167 276 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 276 Q C 2.085 178.080 176.000 -0.009 0.000 0.970 276 Q CA 0.794 56.592 55.803 -0.008 0.000 0.855 276 Q CB -0.134 28.604 28.738 -0.000 0.000 0.911 276 Q HN 0.377 nan 8.270 nan 0.000 0.438 277 I N 0.623 121.190 120.570 -0.006 0.000 2.163 277 I HA -0.197 3.973 4.170 0.000 0.000 0.240 277 I C 2.106 178.217 176.117 -0.009 0.000 1.081 277 I CA 1.239 62.537 61.300 -0.005 0.000 1.353 277 I CB -1.086 36.907 38.000 -0.011 0.000 1.054 277 I HN 0.054 nan 8.210 nan 0.000 0.407 278 A N 0.211 123.020 122.820 -0.019 0.000 1.908 278 A HA -0.245 4.075 4.320 0.000 0.000 0.218 278 A C 2.164 179.731 177.584 -0.029 0.000 1.181 278 A CA 1.847 53.866 52.037 -0.029 0.000 0.627 278 A CB -0.685 18.294 19.000 -0.034 0.000 0.818 278 A HN 0.541 nan 8.150 nan 0.000 0.445 279 E N -0.524 119.661 120.200 -0.025 0.000 2.150 279 E HA -0.087 4.263 4.350 0.000 0.000 0.193 279 E C 1.825 178.411 176.600 -0.022 0.000 0.985 279 E CA 0.896 57.280 56.400 -0.026 0.000 0.814 279 E CB -0.230 29.454 29.700 -0.026 0.000 0.752 279 E HN 0.722 nan 8.360 nan 0.000 0.466 280 I N 0.722 121.281 120.570 -0.018 0.000 2.315 280 I HA -0.164 4.006 4.170 0.000 0.000 0.248 280 I C 2.514 178.648 176.117 0.029 0.000 1.117 280 I CA 1.061 62.353 61.300 -0.013 0.000 1.404 280 I CB -0.511 37.489 38.000 -0.000 0.000 1.071 280 I HN 0.153 nan 8.210 nan 0.000 0.419 281 G N 0.719 109.534 108.800 0.025 0.000 2.421 281 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 281 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 281 G C 1.909 176.799 174.900 -0.018 0.000 1.171 281 G CA 0.818 45.930 45.100 0.020 0.000 0.775 281 G HN 0.470 nan 8.290 nan 0.000 0.543 282 A N 0.706 123.499 122.820 -0.045 0.000 1.927 282 A HA -0.109 4.211 4.320 0.000 0.000 0.220 282 A C 2.705 180.270 177.584 -0.031 0.000 1.185 282 A CA 2.565 54.562 52.037 -0.066 0.000 0.639 282 A CB -0.711 18.253 19.000 -0.060 0.000 0.820 282 A HN 0.342 nan 8.150 nan 0.000 0.451 283 S N -0.856 114.858 115.700 0.023 0.000 2.355 283 S HA -0.105 4.365 4.470 0.000 0.000 0.222 283 S C 1.875 176.571 174.600 0.159 0.000 1.031 283 S CA 1.239 59.506 58.200 0.112 0.000 0.993 283 S CB -0.480 62.773 63.200 0.089 0.000 0.859 283 S HN 0.577 nan 8.310 nan 0.000 0.453 284 L N 1.885 123.192 121.223 0.139 0.000 2.051 284 L HA -0.130 4.210 4.340 0.000 0.000 0.214 284 L C 1.848 178.903 176.870 0.309 0.000 1.076 284 L CA 1.783 56.755 54.840 0.221 0.000 0.758 284 L CB -0.503 41.708 42.059 0.252 0.000 0.890 284 L HN 0.321 nan 8.230 nan 0.000 0.433 285 I N -0.830 119.831 120.570 0.151 0.000 2.235 285 I HA -0.238 3.932 4.170 0.000 0.000 0.241 285 I C 2.536 178.680 176.117 0.045 0.000 1.085 285 I CA 1.283 62.594 61.300 0.017 0.000 1.378 285 I CB -0.419 37.339 38.000 -0.404 0.000 1.076 285 I HN 0.277 nan 8.210 nan 0.000 0.415 286 K N 0.368 120.720 120.400 -0.080 0.000 2.160 286 K HA -0.214 4.106 4.320 0.000 0.000 0.206 286 K C 1.118 177.508 176.600 -0.350 0.000 1.047 286 K CA 1.511 57.660 56.287 -0.229 0.000 0.930 286 K CB -0.037 32.258 32.500 -0.342 0.000 0.720 286 K HN 0.458 nan 8.250 nan 0.000 0.450 287 H N -1.186 117.873 119.070 -0.019 0.000 2.469 287 H HA 0.004 4.560 4.556 0.000 0.000 0.286 287 H C 0.140 175.474 175.328 0.010 0.000 1.106 287 H CA -0.506 55.431 56.048 -0.184 0.000 1.055 287 H CB -0.202 29.188 29.762 -0.619 0.000 1.618 287 H HN 0.292 nan 8.280 nan 0.000 0.559 288 W N 0.000 121.346 121.300 0.076 0.000 2.388 288 W HA 0.000 4.660 4.660 0.000 0.000 0.303 288 W CA 0.000 57.443 57.345 0.164 0.000 1.226 288 W CB 0.000 29.642 29.460 0.303 0.000 1.126 288 W HN 0.000 nan 8.180 nan 0.000 0.535