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 5sga_1_E DATA FIRST_RESID 16 DATA SEQUENCE IAGGXXXXXX XXXEAITTGX XXXGSRcSLG FNGVAHALTA GHcTXXNISS DATA SEQUENCE WXXXXXXXXX XXXXXXXXSI GTRTGTXSFX XXXPNNDYGI IRHSNPAAAD DATA SEQUENCE GRVYSYQDIT TAGNAFVGQA VQRSGSTTXX XXXXXXXXXX GLRSGSVTGL DATA SEQUENCE NATVNYGSSG IVYGMIQTNX XXXXVcPGDS GGSLFAGXXX XSTALGLTSG DATA SEQUENCE GSGNcRTGGT TFYQPVTEAS AYGATVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.160 176.117 0.072 0.000 1.063 16 I CA 0.000 61.328 61.300 0.047 0.000 1.566 16 I CB 0.000 38.046 38.000 0.076 0.000 1.214 17 A N 4.654 127.539 122.820 0.108 0.000 2.312 17 A HA 0.907 5.226 4.320 -0.001 0.000 0.310 17 A C 0.231 177.859 177.584 0.074 0.000 1.139 17 A CA -0.142 51.977 52.037 0.137 0.000 0.886 17 A CB 0.867 20.064 19.000 0.329 0.000 1.350 17 A HN 0.959 nan 8.150 nan 0.000 0.479 18 G N -1.061 107.748 108.800 0.014 0.000 2.484 18 G HA2 0.553 4.513 3.960 -0.001 0.000 0.235 18 G HA3 0.553 4.513 3.960 -0.001 0.000 0.235 18 G C 0.747 175.603 174.900 -0.073 0.000 1.282 18 G CA 0.939 45.953 45.100 -0.143 0.000 0.857 18 G HN 2.293 nan 8.290 nan 0.000 0.571 30 A N 1.602 124.443 122.820 0.035 0.000 2.425 30 A HA 0.588 4.907 4.320 -0.001 0.000 0.249 30 A C 0.070 177.689 177.584 0.058 0.000 1.084 30 A CA 0.011 52.074 52.037 0.043 0.000 0.781 30 A CB -0.367 18.659 19.000 0.043 0.000 1.019 30 A HN 0.478 nan 8.150 nan 0.000 0.490 31 I N -0.199 120.426 120.570 0.093 0.000 2.582 31 I HA 0.834 5.004 4.170 -0.001 0.000 0.292 31 I C -0.165 176.135 176.117 0.305 0.000 1.066 31 I CA -0.517 60.886 61.300 0.173 0.000 1.053 31 I CB 2.521 40.583 38.000 0.103 0.000 1.241 31 I HN 0.635 nan 8.210 nan 0.000 0.421 32 T N 0.517 115.245 114.554 0.290 0.000 2.901 32 T HA 0.712 5.061 4.350 -0.001 0.000 0.293 32 T C -0.537 174.055 174.700 -0.181 0.000 1.084 32 T CA -0.811 61.352 62.100 0.105 0.000 1.008 32 T CB 2.000 70.880 68.868 0.020 0.000 1.170 32 T HN 0.824 nan 8.240 nan 0.000 0.509 33 T N 0.248 114.526 114.554 -0.459 0.000 3.143 33 T HA 0.600 4.950 4.350 -0.001 0.000 0.312 33 T C 0.468 174.943 174.700 -0.375 0.000 0.986 33 T CA 0.889 62.578 62.100 -0.685 0.000 1.024 33 T CB 0.081 68.094 68.868 -1.426 0.000 1.030 33 T HN 1.990 nan 8.240 nan 0.000 0.448 40 S N 0.489 116.131 115.700 -0.096 0.000 2.554 40 S HA 0.729 5.198 4.470 -0.001 0.000 0.278 40 S C -0.057 174.535 174.600 -0.014 0.000 1.242 40 S CA -0.489 57.676 58.200 -0.059 0.000 1.051 40 S CB 2.155 65.308 63.200 -0.077 0.000 0.986 40 S HN 0.461 nan 8.310 nan 0.000 0.502 41 R N 1.196 121.719 120.500 0.039 0.000 2.628 41 R HA 0.698 5.037 4.340 -0.001 0.000 0.288 41 R C -1.406 174.956 176.300 0.103 0.000 0.980 41 R CA -0.383 55.767 56.100 0.084 0.000 0.891 41 R CB 0.884 31.213 30.300 0.047 0.000 1.188 41 R HN 0.755 nan 8.270 nan 0.000 0.450 42 c N 0.451 119.132 118.600 0.136 0.000 3.256 42 c HA 0.693 5.262 4.570 -0.001 0.000 0.361 42 c C -0.534 173.568 174.090 0.020 0.000 1.665 42 c CA -0.500 55.859 56.329 0.049 0.000 1.445 42 c CB 2.388 44.892 42.510 -0.010 0.000 2.144 42 c HN 0.848 nan 8.230 nan 0.000 0.448 43 S N 0.127 115.807 115.700 -0.033 0.000 2.566 43 S HA 0.627 5.097 4.470 -0.001 0.000 0.298 43 S C -0.940 173.608 174.600 -0.088 0.000 1.083 43 S CA -0.390 57.788 58.200 -0.035 0.000 0.978 43 S CB 1.329 64.517 63.200 -0.020 0.000 1.073 43 S HN 0.604 nan 8.310 nan 0.000 0.491 44 L N 2.260 123.434 121.223 -0.081 0.000 2.380 44 L HA 0.465 4.804 4.340 -0.001 0.000 0.273 44 L C 1.232 177.999 176.870 -0.171 0.000 1.138 44 L CA 0.161 54.932 54.840 -0.115 0.000 0.832 44 L CB 0.571 42.593 42.059 -0.062 0.000 1.124 44 L HN 0.881 nan 8.230 nan 0.000 0.454 45 G N 4.056 112.737 108.800 -0.198 0.000 2.610 45 G HA2 0.088 4.047 3.960 -0.001 0.000 0.215 45 G HA3 0.088 4.047 3.960 -0.001 0.000 0.215 45 G C -0.374 174.079 174.900 -0.744 0.000 1.243 45 G CA 0.088 44.962 45.100 -0.376 0.000 0.847 45 G HN 0.444 nan 8.290 nan 0.000 0.560 46 F N -0.135 119.837 119.950 0.037 0.000 2.608 46 F HA 0.431 4.962 4.527 0.006 0.000 0.309 46 F C -0.276 175.556 175.800 0.053 0.000 1.103 46 F CA -1.227 56.796 58.000 0.038 0.000 0.954 46 F CB 1.536 40.558 39.000 0.036 0.000 1.267 46 F HN -0.069 nan 8.300 nan 0.000 0.444 47 N N 0.311 119.164 118.700 0.254 0.000 2.379 47 N HA 0.183 4.922 4.740 -0.001 0.000 0.260 47 N C 1.186 176.808 175.510 0.186 0.000 1.254 47 N CA 0.395 53.573 53.050 0.213 0.000 0.958 47 N CB 0.985 39.571 38.487 0.164 0.000 1.208 47 N HN 0.920 nan 8.380 nan 0.000 0.532 48 G N -0.562 108.269 108.800 0.050 0.000 2.586 48 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.215 48 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.215 48 G C 0.314 175.252 174.900 0.064 0.000 1.128 48 G CA 0.431 45.559 45.100 0.047 0.000 0.774 48 G HN 0.300 nan 8.290 nan 0.000 0.543 49 V N 1.225 121.205 119.914 0.109 0.000 2.383 49 V HA 0.594 4.714 4.120 -0.001 0.000 0.275 49 V C 0.663 176.881 176.094 0.207 0.000 1.036 49 V CA -1.175 61.200 62.300 0.125 0.000 0.889 49 V CB 0.943 32.866 31.823 0.166 0.000 0.985 49 V HN 0.336 nan 8.190 nan 0.000 0.459 50 A N 4.737 127.604 122.820 0.078 0.000 2.492 50 A HA 0.518 4.837 4.320 -0.001 0.000 0.254 50 A C -0.205 177.436 177.584 0.095 0.000 1.091 50 A CA 0.330 52.434 52.037 0.112 0.000 0.768 50 A CB -0.355 18.643 19.000 -0.003 0.000 1.028 50 A HN 0.979 nan 8.150 nan 0.000 0.498 51 H N -0.113 119.073 119.070 0.192 0.000 2.941 51 H HA 0.779 5.334 4.556 -0.001 0.000 0.344 51 H C -0.232 175.151 175.328 0.092 0.000 1.235 51 H CA 0.263 56.369 56.048 0.097 0.000 1.149 51 H CB 1.996 31.746 29.762 -0.019 0.000 1.885 51 H HN 0.913 nan 8.280 nan 0.000 0.558 52 A N 1.282 124.133 122.820 0.052 0.000 2.374 52 A HA 0.580 4.900 4.320 -0.001 0.000 0.305 52 A C -1.570 175.994 177.584 -0.033 0.000 1.053 52 A CA -0.527 51.509 52.037 -0.001 0.000 0.726 52 A CB 0.796 19.700 19.000 -0.160 0.000 1.229 52 A HN 0.342 nan 8.150 nan 0.000 0.431 53 L N 1.187 122.432 121.223 0.037 0.000 2.357 53 L HA 0.836 5.175 4.340 -0.001 0.000 0.273 53 L C 0.858 177.709 176.870 -0.031 0.000 1.080 53 L CA 0.534 55.398 54.840 0.040 0.000 0.803 53 L CB 1.489 43.642 42.059 0.157 0.000 1.174 53 L HN 0.950 nan 8.230 nan 0.000 0.443 54 T N 0.951 115.470 114.554 -0.058 0.000 2.645 54 T HA 0.782 5.131 4.350 -0.001 0.000 0.300 54 T C -1.254 173.399 174.700 -0.078 0.000 1.210 54 T CA -0.023 61.998 62.100 -0.132 0.000 1.034 54 T CB 1.111 69.796 68.868 -0.306 0.000 1.537 54 T HN 0.735 nan 8.240 nan 0.000 0.492 55 A N 0.093 122.804 122.820 -0.180 0.000 2.371 55 A HA 0.590 4.910 4.320 -0.001 0.000 0.257 55 A C 1.528 178.982 177.584 -0.216 0.000 1.089 55 A CA 0.348 52.269 52.037 -0.192 0.000 0.794 55 A CB 0.014 18.736 19.000 -0.463 0.000 1.029 55 A HN 1.085 nan 8.150 nan 0.000 0.488 56 G N 0.454 109.220 108.800 -0.058 0.000 2.422 56 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.218 56 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.218 56 G C 1.246 176.077 174.900 -0.114 0.000 1.140 56 G CA 1.205 46.314 45.100 0.015 0.000 0.775 56 G HN 1.042 nan 8.290 nan 0.000 0.545 57 H N -0.762 118.015 119.070 -0.488 0.000 2.521 57 H HA -0.001 4.555 4.556 -0.001 0.000 0.286 57 H C 2.096 177.233 175.328 -0.318 0.000 1.034 57 H CA 1.139 56.666 56.048 -0.868 0.000 1.278 57 H CB -0.658 28.080 29.762 -1.706 0.000 1.386 57 H HN 0.330 nan 8.280 nan 0.000 0.567 58 c N 1.568 119.898 118.600 -0.450 0.000 2.544 58 c HA 0.009 4.578 4.570 -0.001 0.000 0.280 58 c C 1.875 176.049 174.090 0.141 0.000 1.295 58 c CA 0.733 56.980 56.329 -0.136 0.000 1.702 58 c CB -0.424 41.942 42.510 -0.240 0.000 2.090 58 c HN 0.756 nan 8.230 nan 0.000 0.493 63 I N 0.027 120.693 120.570 0.160 0.000 2.163 63 I HA -0.155 4.015 4.170 -0.001 0.000 0.243 63 I C 1.309 177.453 176.117 0.045 0.000 1.085 63 I CA 1.540 62.895 61.300 0.092 0.000 1.347 63 I CB -0.052 37.986 38.000 0.064 0.000 1.044 63 I HN 0.197 nan 8.210 nan 0.000 0.408 64 S N -1.565 114.190 115.700 0.092 0.000 3.813 64 S HA 0.219 4.688 4.470 -0.001 0.000 0.309 64 S C -0.502 174.191 174.600 0.155 0.000 1.136 64 S CA 0.049 58.249 58.200 -0.000 0.000 1.190 64 S CB 0.472 63.510 63.200 -0.269 0.000 1.582 64 S HN 0.198 nan 8.310 nan 0.000 0.647 65 S N 0.414 116.088 115.700 -0.044 0.000 4.678 65 S HA -0.150 4.320 4.470 -0.001 0.000 0.562 65 S C -0.932 173.448 174.600 -0.367 0.000 0.956 65 S CA 1.266 59.412 58.200 -0.090 0.000 1.106 65 S CB -0.938 62.202 63.200 -0.100 0.000 1.970 65 S HN 0.410 nan 8.310 nan 0.000 0.358 85 I N 0.335 120.981 120.570 0.126 0.000 3.860 85 I HA 0.732 4.901 4.170 -0.001 0.000 0.319 85 I C 1.026 177.156 176.117 0.022 0.000 1.279 85 I CA 0.361 61.696 61.300 0.059 0.000 1.220 85 I CB 0.488 38.474 38.000 -0.024 0.000 1.027 85 I HN 0.661 nan 8.210 nan 0.000 0.428 86 G N 0.543 109.382 108.800 0.066 0.000 2.368 86 G HA2 0.200 4.160 3.960 -0.001 0.000 0.269 86 G HA3 0.200 4.160 3.960 -0.001 0.000 0.269 86 G C -1.186 173.768 174.900 0.090 0.000 1.291 86 G CA -0.387 44.730 45.100 0.029 0.000 0.903 86 G HN 0.004 nan 8.290 nan 0.000 0.483 87 T N 0.873 115.452 114.554 0.041 0.000 2.824 87 T HA 0.574 4.924 4.350 -0.001 0.000 0.280 87 T C 0.448 175.184 174.700 0.060 0.000 0.995 87 T CA -0.500 61.649 62.100 0.082 0.000 1.009 87 T CB 1.586 70.479 68.868 0.042 0.000 0.955 87 T HN 0.671 nan 8.240 nan 0.000 0.452 88 R N 1.849 122.427 120.500 0.130 0.000 2.522 88 R HA 0.126 4.465 4.340 -0.001 0.000 0.284 88 R C 0.815 177.129 176.300 0.022 0.000 1.032 88 R CA 0.451 56.582 56.100 0.051 0.000 1.049 88 R CB 0.233 30.620 30.300 0.146 0.000 0.956 88 R HN 0.853 nan 8.270 nan 0.000 0.422 89 T N 0.178 114.715 114.554 -0.028 0.000 3.040 89 T HA 0.343 4.692 4.350 -0.001 0.000 0.266 89 T C 0.328 174.975 174.700 -0.088 0.000 1.005 89 T CA 0.021 62.106 62.100 -0.025 0.000 0.906 89 T CB 0.887 69.769 68.868 0.024 0.000 1.082 89 T HN 0.623 nan 8.240 nan 0.000 0.531 90 G N -0.504 108.223 108.800 -0.121 0.000 2.616 90 G HA2 0.525 4.485 3.960 -0.001 0.000 0.294 90 G HA3 0.525 4.485 3.960 -0.001 0.000 0.294 90 G C -1.480 173.462 174.900 0.071 0.000 1.489 90 G CA -0.191 44.873 45.100 -0.061 0.000 0.836 90 G HN 0.286 nan 8.290 nan 0.000 0.527 100 N N -0.471 118.065 118.700 -0.273 0.000 2.923 100 N HA -0.175 4.564 4.740 -0.001 0.000 0.223 100 N C -0.239 175.267 175.510 -0.007 0.000 0.164 100 N CA 2.528 55.569 53.050 -0.015 0.000 4.005 100 N CB -1.827 36.676 38.487 0.026 0.000 0.970 100 N HN 0.675 nan 8.380 nan 0.000 0.228 101 N N -0.096 118.554 118.700 -0.085 0.000 2.530 101 N HA 0.451 5.191 4.740 -0.001 0.000 0.283 101 N C -1.291 174.225 175.510 0.009 0.000 1.238 101 N CA -0.242 52.743 53.050 -0.108 0.000 0.971 101 N CB 0.756 38.955 38.487 -0.480 0.000 1.195 101 N HN 0.384 nan 8.380 nan 0.000 0.583 102 D N 0.132 120.572 120.400 0.066 0.000 2.846 102 D HA 0.179 4.819 4.640 -0.001 0.000 0.279 102 D C -1.784 174.647 176.300 0.219 0.000 1.222 102 D CA -0.230 53.941 54.000 0.285 0.000 0.769 102 D CB -0.070 41.001 40.800 0.452 0.000 1.299 102 D HN 0.568 nan 8.370 nan 0.000 0.537 103 Y N -1.327 119.098 120.300 0.207 0.000 2.597 103 Y HA 0.860 5.411 4.550 0.002 0.000 0.340 103 Y C -0.220 175.788 175.900 0.179 0.000 1.097 103 Y CA -1.330 56.867 58.100 0.163 0.000 1.037 103 Y CB 1.552 40.118 38.460 0.177 0.000 1.305 103 Y HN 0.044 nan 8.280 nan 0.000 0.463 104 G N 1.063 110.110 108.800 0.411 0.000 2.677 104 G HA2 0.595 4.554 3.960 -0.001 0.000 0.291 104 G HA3 0.595 4.554 3.960 -0.001 0.000 0.291 104 G C -2.543 172.384 174.900 0.044 0.000 1.435 104 G CA -0.947 44.286 45.100 0.221 0.000 0.826 104 G HN 0.991 nan 8.290 nan 0.000 0.491 105 I N -0.215 120.258 120.570 -0.162 0.000 2.722 105 I HA 0.714 4.883 4.170 -0.001 0.000 0.295 105 I C -1.401 174.589 176.117 -0.212 0.000 1.161 105 I CA -1.351 59.796 61.300 -0.254 0.000 1.032 105 I CB 2.157 39.809 38.000 -0.579 0.000 1.244 105 I HN 0.414 nan 8.210 nan 0.000 0.421 106 I N 6.312 126.781 120.570 -0.170 0.000 2.498 106 I HA 0.455 4.625 4.170 -0.001 0.000 0.290 106 I C -0.393 175.640 176.117 -0.141 0.000 1.032 106 I CA -0.673 60.521 61.300 -0.176 0.000 1.073 106 I CB 1.958 39.759 38.000 -0.332 0.000 1.251 106 I HN 0.512 nan 8.210 nan 0.000 0.426 107 R N 5.253 125.664 120.500 -0.149 0.000 2.265 107 R HA 0.272 4.611 4.340 -0.001 0.000 0.314 107 R C -0.384 175.759 176.300 -0.262 0.000 1.053 107 R CA -0.473 55.383 56.100 -0.407 0.000 0.931 107 R CB 0.551 30.629 30.300 -0.370 0.000 1.024 107 R HN 0.564 nan 8.270 nan 0.000 0.457 108 H N 2.478 121.416 119.070 -0.220 0.000 2.886 108 H HA -0.012 4.543 4.556 -0.001 0.000 0.329 108 H C 0.730 176.002 175.328 -0.092 0.000 1.044 108 H CA 0.329 56.311 56.048 -0.111 0.000 1.456 108 H CB 1.653 31.361 29.762 -0.089 0.000 1.464 108 H HN 0.706 nan 8.280 nan 0.000 0.573 109 S N 2.216 117.958 115.700 0.071 0.000 2.402 109 S HA -0.142 4.327 4.470 -0.001 0.000 0.229 109 S C 1.022 175.646 174.600 0.039 0.000 1.021 109 S CA 0.816 59.040 58.200 0.039 0.000 0.974 109 S CB 0.004 63.227 63.200 0.037 0.000 0.800 109 S HN 0.574 nan 8.310 nan 0.000 0.484 110 N N 0.745 119.487 118.700 0.070 0.000 2.626 110 N HA 0.317 5.056 4.740 -0.001 0.000 0.249 110 N C -2.473 173.009 175.510 -0.048 0.000 1.021 110 N CA -2.285 50.774 53.050 0.014 0.000 0.886 110 N CB 1.485 39.980 38.487 0.014 0.000 1.149 110 N HN -0.151 nan 8.380 nan 0.000 0.517 111 P HA -0.068 nan 4.420 nan 0.000 0.221 111 P C 0.798 177.996 177.300 -0.170 0.000 1.145 111 P CA 0.796 63.819 63.100 -0.127 0.000 0.795 111 P CB 0.222 31.881 31.700 -0.068 0.000 0.775 112 A N 0.027 122.775 122.820 -0.120 0.000 2.121 112 A HA 0.073 4.393 4.320 -0.001 0.000 0.218 112 A C 2.187 179.684 177.584 -0.145 0.000 1.154 112 A CA 1.454 53.425 52.037 -0.111 0.000 0.679 112 A CB -1.193 17.764 19.000 -0.072 0.000 0.795 112 A HN 0.223 nan 8.150 nan 0.000 0.458 113 A N -0.572 122.131 122.820 -0.194 0.000 2.208 113 A HA 0.514 4.833 4.320 -0.001 0.000 0.209 113 A C 1.419 178.809 177.584 -0.323 0.000 1.161 113 A CA 0.676 52.595 52.037 -0.197 0.000 0.782 113 A CB -0.545 18.396 19.000 -0.099 0.000 0.816 113 A HN 0.926 nan 8.150 nan 0.000 0.477 114 A N 1.134 123.663 122.820 -0.484 0.000 2.906 114 A HA 0.344 4.663 4.320 -0.001 0.000 0.289 114 A C -0.269 177.225 177.584 -0.150 0.000 1.675 114 A CA -0.243 51.547 52.037 -0.411 0.000 1.372 114 A CB -0.639 18.120 19.000 -0.403 0.000 1.091 114 A HN 0.246 nan 8.150 nan 0.000 0.579 115 D N 2.542 122.887 120.400 -0.092 0.000 2.336 115 D HA 0.261 4.900 4.640 -0.001 0.000 0.249 115 D C 1.093 177.391 176.300 -0.004 0.000 1.213 115 D CA 0.284 54.247 54.000 -0.061 0.000 0.870 115 D CB 0.911 41.670 40.800 -0.068 0.000 1.076 115 D HN 0.354 nan 8.370 nan 0.000 0.483 116 G N 4.397 113.195 108.800 -0.003 0.000 3.392 116 G HA2 0.103 4.062 3.960 -0.001 0.000 0.247 116 G HA3 0.103 4.062 3.960 -0.001 0.000 0.247 116 G C 0.390 175.319 174.900 0.048 0.000 1.161 116 G CA -0.209 44.913 45.100 0.037 0.000 1.739 116 G HN 0.397 nan 8.290 nan 0.000 0.619 117 R N -1.477 119.062 120.500 0.066 0.000 2.831 117 R HA 0.607 4.947 4.340 -0.001 0.000 0.266 117 R C -1.539 174.817 176.300 0.093 0.000 1.051 117 R CA -0.910 55.240 56.100 0.083 0.000 0.943 117 R CB 1.938 32.300 30.300 0.104 0.000 1.228 117 R HN 0.004 nan 8.270 nan 0.000 0.467 118 V N 1.491 121.415 119.914 0.016 0.000 2.495 118 V HA 0.254 4.373 4.120 -0.001 0.000 0.298 118 V C -1.007 175.091 176.094 0.006 0.000 1.031 118 V CA -0.808 61.414 62.300 -0.129 0.000 0.871 118 V CB 1.343 32.800 31.823 -0.611 0.000 0.988 118 V HN 0.541 nan 8.190 nan 0.000 0.432 119 Y N 3.373 123.596 120.300 -0.128 0.000 2.346 119 Y HA 0.395 4.944 4.550 -0.002 0.000 0.330 119 Y C 1.119 176.875 175.900 -0.240 0.000 1.178 119 Y CA 0.422 58.309 58.100 -0.355 0.000 1.331 119 Y CB 0.948 39.209 38.460 -0.332 0.000 1.253 119 Y HN 0.846 nan 8.280 nan 0.000 0.529 120 S N 2.549 118.248 115.700 -0.003 0.000 3.502 120 S HA -0.240 4.230 4.470 -0.001 0.000 0.390 120 S C -1.250 173.290 174.600 -0.100 0.000 1.749 120 S CA 1.055 59.299 58.200 0.073 0.000 1.514 120 S CB -0.342 62.879 63.200 0.034 0.000 0.513 120 S HN 0.650 nan 8.310 nan 0.000 0.501 121 Y N -0.199 120.147 120.300 0.075 0.000 2.553 121 Y HA 0.503 5.052 4.550 -0.002 0.000 0.347 121 Y C 0.021 175.927 175.900 0.010 0.000 1.019 121 Y CA -0.841 57.295 58.100 0.061 0.000 1.032 121 Y CB 1.626 40.143 38.460 0.095 0.000 1.284 121 Y HN 0.609 nan 8.280 nan 0.000 0.466 122 Q N 1.801 121.667 119.800 0.109 0.000 2.290 122 Q HA 0.297 4.637 4.340 -0.001 0.000 0.259 122 Q C -1.385 174.635 176.000 0.033 0.000 0.941 122 Q CA -0.572 55.257 55.803 0.044 0.000 0.912 122 Q CB 1.260 29.977 28.738 -0.034 0.000 1.244 122 Q HN 0.538 nan 8.270 nan 0.000 0.441 123 D N 3.434 123.865 120.400 0.052 0.000 2.350 123 D HA 0.192 4.831 4.640 -0.001 0.000 0.249 123 D C -0.556 175.760 176.300 0.027 0.000 1.119 123 D CA -0.133 53.889 54.000 0.036 0.000 0.886 123 D CB 0.592 41.410 40.800 0.030 0.000 1.195 123 D HN 0.517 nan 8.370 nan 0.000 0.437 124 I N 2.971 123.557 120.570 0.026 0.000 2.412 124 I HA 0.158 4.327 4.170 -0.001 0.000 0.296 124 I C 1.454 177.574 176.117 0.005 0.000 0.987 124 I CA -0.198 61.114 61.300 0.021 0.000 1.180 124 I CB 1.249 39.276 38.000 0.045 0.000 1.340 124 I HN 0.605 nan 8.210 nan 0.000 0.455 125 T N 0.291 114.841 114.554 -0.006 0.000 2.980 125 T HA 0.147 4.496 4.350 -0.001 0.000 0.252 125 T C 0.707 175.390 174.700 -0.029 0.000 0.962 125 T CA 0.106 62.199 62.100 -0.011 0.000 0.932 125 T CB 0.684 69.553 68.868 0.002 0.000 1.188 125 T HN 0.541 nan 8.240 nan 0.000 0.500 126 T N 0.575 115.102 114.554 -0.045 0.000 2.778 126 T HA 0.754 5.103 4.350 -0.001 0.000 0.293 126 T C -1.838 172.797 174.700 -0.108 0.000 1.144 126 T CA -0.118 61.947 62.100 -0.059 0.000 1.010 126 T CB 1.537 70.388 68.868 -0.028 0.000 1.325 126 T HN 0.595 nan 8.240 nan 0.000 0.515 127 A N 0.151 122.909 122.820 -0.104 0.000 2.355 127 A HA 0.956 5.275 4.320 -0.001 0.000 0.324 127 A C 0.175 177.721 177.584 -0.064 0.000 1.117 127 A CA -0.076 51.880 52.037 -0.135 0.000 0.785 127 A CB 1.372 20.285 19.000 -0.146 0.000 1.254 127 A HN 1.209 nan 8.150 nan 0.000 0.453 128 G N 0.295 109.070 108.800 -0.042 0.000 2.827 128 G HA2 0.545 4.505 3.960 -0.001 0.000 0.296 128 G HA3 0.545 4.505 3.960 -0.001 0.000 0.296 128 G C -1.557 173.356 174.900 0.022 0.000 1.362 128 G CA -0.726 44.377 45.100 0.005 0.000 0.809 128 G HN 0.624 nan 8.290 nan 0.000 0.522 129 N N 0.198 118.931 118.700 0.055 0.000 2.399 129 N HA 0.578 5.317 4.740 -0.001 0.000 0.295 129 N C 0.204 175.774 175.510 0.101 0.000 1.048 129 N CA -0.198 52.894 53.050 0.071 0.000 0.886 129 N CB 2.119 40.651 38.487 0.075 0.000 1.185 129 N HN 0.756 nan 8.380 nan 0.000 0.487 130 A N 1.582 124.436 122.820 0.057 0.000 2.366 130 A HA 0.591 4.910 4.320 -0.001 0.000 0.249 130 A C -0.476 177.166 177.584 0.097 0.000 1.084 130 A CA -0.094 51.934 52.037 -0.014 0.000 0.794 130 A CB -0.141 18.817 19.000 -0.069 0.000 1.034 130 A HN 0.645 nan 8.150 nan 0.000 0.491 131 F N -0.878 119.070 119.950 -0.003 0.000 2.588 131 F HA 0.618 5.143 4.527 -0.003 0.000 0.310 131 F C -0.590 175.208 175.800 -0.004 0.000 1.082 131 F CA -1.449 56.551 58.000 0.000 0.000 0.929 131 F CB 0.795 39.794 39.000 -0.002 0.000 1.254 131 F HN 0.297 nan 8.300 nan 0.000 0.455 132 V N 3.097 123.123 119.914 0.187 0.000 2.599 132 V HA 0.367 4.486 4.120 -0.001 0.000 0.300 132 V C 1.098 177.266 176.094 0.122 0.000 1.034 132 V CA 1.505 63.857 62.300 0.086 0.000 1.115 132 V CB 0.202 32.080 31.823 0.093 0.000 0.934 132 V HN 1.429 nan 8.190 nan 0.000 0.485 133 G N 3.293 112.094 108.800 0.001 0.000 2.195 133 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.246 133 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.246 133 G C 0.309 175.151 174.900 -0.096 0.000 0.984 133 G CA 0.336 45.442 45.100 0.010 0.000 0.633 133 G HN 0.795 nan 8.290 nan 0.000 0.525 134 Q N 0.843 120.395 119.800 -0.414 0.000 2.337 134 Q HA 0.585 4.925 4.340 -0.001 0.000 0.270 134 Q C 0.668 176.460 176.000 -0.347 0.000 1.002 134 Q CA 0.240 55.653 55.803 -0.649 0.000 0.888 134 Q CB 0.632 28.540 28.738 -1.384 0.000 1.222 134 Q HN 0.973 nan 8.270 nan 0.000 0.400 135 A N 4.111 126.791 122.820 -0.233 0.000 2.404 135 A HA 0.457 4.776 4.320 -0.001 0.000 0.273 135 A C -0.359 177.082 177.584 -0.237 0.000 1.144 135 A CA -0.297 51.633 52.037 -0.179 0.000 0.806 135 A CB -0.086 18.849 19.000 -0.108 0.000 1.080 135 A HN 0.639 nan 8.150 nan 0.000 0.509 136 V N 0.627 120.381 119.914 -0.267 0.000 3.141 136 V HA 0.777 4.897 4.120 -0.001 0.000 0.312 136 V C -0.685 175.168 176.094 -0.401 0.000 1.157 136 V CA -0.875 61.214 62.300 -0.353 0.000 1.041 136 V CB 1.582 33.186 31.823 -0.364 0.000 1.071 136 V HN 0.884 nan 8.190 nan 0.000 0.441 137 Q N 0.834 120.256 119.800 -0.630 0.000 2.413 137 Q HA 0.660 5.000 4.340 -0.001 0.000 0.276 137 Q C -1.202 174.455 176.000 -0.573 0.000 1.099 137 Q CA -0.841 54.570 55.803 -0.653 0.000 0.814 137 Q CB 3.269 31.471 28.738 -0.892 0.000 1.379 137 Q HN 0.816 nan 8.270 nan 0.000 0.436 138 R N 0.607 120.980 120.500 -0.213 0.000 2.686 138 R HA 0.586 4.925 4.340 -0.001 0.000 0.283 138 R C -1.618 174.769 176.300 0.145 0.000 0.978 138 R CA -0.255 55.859 56.100 0.024 0.000 0.897 138 R CB 2.163 32.500 30.300 0.062 0.000 1.192 138 R HN 0.586 nan 8.270 nan 0.000 0.457 139 S N 1.656 117.486 115.700 0.217 0.000 2.500 139 S HA 0.842 5.311 4.470 -0.001 0.000 0.301 139 S C -1.034 173.611 174.600 0.076 0.000 1.092 139 S CA -0.335 57.946 58.200 0.134 0.000 1.030 139 S CB 1.692 64.965 63.200 0.123 0.000 1.031 139 S HN 0.846 nan 8.310 nan 0.000 0.483 140 G N 1.047 109.879 108.800 0.053 0.000 2.698 140 G HA2 0.416 4.375 3.960 -0.001 0.000 0.293 140 G HA3 0.416 4.375 3.960 -0.001 0.000 0.293 140 G C 0.382 175.306 174.900 0.040 0.000 1.437 140 G CA -0.071 45.054 45.100 0.042 0.000 0.852 140 G HN 0.987 nan 8.290 nan 0.000 0.499 141 S N -0.677 115.046 115.700 0.038 0.000 2.555 141 S HA -0.006 4.463 4.470 -0.001 0.000 0.230 141 S C 1.579 176.200 174.600 0.035 0.000 0.978 141 S CA 1.832 60.058 58.200 0.042 0.000 0.934 141 S CB 0.038 63.262 63.200 0.040 0.000 0.766 141 S HN 0.447 nan 8.310 nan 0.000 0.533 142 T N 1.905 116.476 114.554 0.029 0.000 2.988 142 T HA 0.145 4.495 4.350 -0.001 0.000 0.240 142 T C 1.131 175.843 174.700 0.020 0.000 1.014 142 T CA 1.144 63.257 62.100 0.023 0.000 1.155 142 T CB -0.131 68.748 68.868 0.019 0.000 0.872 142 T HN 0.762 nan 8.240 nan 0.000 0.440 157 L N 1.418 122.621 121.223 -0.034 0.000 2.295 157 L HA 0.905 5.245 4.340 -0.001 0.000 0.285 157 L C -0.281 176.576 176.870 -0.021 0.000 1.035 157 L CA -0.596 54.234 54.840 -0.016 0.000 0.806 157 L CB 1.213 43.248 42.059 -0.040 0.000 1.214 157 L HN 0.511 nan 8.230 nan 0.000 0.426 158 R N 2.653 123.139 120.500 -0.023 0.000 2.771 158 R HA 0.679 5.018 4.340 -0.001 0.000 0.274 158 R C -1.115 175.137 176.300 -0.080 0.000 0.987 158 R CA -0.662 55.415 56.100 -0.039 0.000 0.908 158 R CB 1.900 32.189 30.300 -0.018 0.000 1.213 158 R HN 0.778 nan 8.270 nan 0.000 0.468 159 S N -0.840 114.809 115.700 -0.085 0.000 2.634 159 S HA 0.951 5.420 4.470 -0.001 0.000 0.296 159 S C -0.029 174.506 174.600 -0.107 0.000 1.104 159 S CA -0.003 58.123 58.200 -0.125 0.000 0.920 159 S CB 2.801 65.929 63.200 -0.120 0.000 1.111 159 S HN 0.872 nan 8.310 nan 0.000 0.493 160 G N 0.525 109.245 108.800 -0.133 0.000 2.435 160 G HA2 0.579 4.539 3.960 -0.001 0.000 0.228 160 G HA3 0.579 4.539 3.960 -0.001 0.000 0.228 160 G C -0.926 173.891 174.900 -0.139 0.000 1.198 160 G CA -0.006 45.026 45.100 -0.112 0.000 0.948 160 G HN 1.955 nan 8.290 nan 0.000 0.487 161 S N -1.472 114.151 115.700 -0.128 0.000 2.579 161 S HA 0.676 5.146 4.470 -0.001 0.000 0.272 161 S C -0.856 173.658 174.600 -0.144 0.000 1.141 161 S CA -0.528 57.584 58.200 -0.147 0.000 0.843 161 S CB 1.627 64.761 63.200 -0.109 0.000 1.122 161 S HN 1.242 nan 8.310 nan 0.000 0.468 162 V N 2.839 122.648 119.914 -0.175 0.000 2.508 162 V HA 0.324 4.443 4.120 -0.001 0.000 0.281 162 V C 1.596 177.643 176.094 -0.078 0.000 1.041 162 V CA 0.559 62.774 62.300 -0.142 0.000 1.016 162 V CB 0.615 32.324 31.823 -0.190 0.000 0.984 162 V HN 1.175 nan 8.190 nan 0.000 0.478 163 T N 0.506 115.031 114.554 -0.047 0.000 3.010 163 T HA 0.476 4.826 4.350 -0.001 0.000 0.257 163 T C 0.561 175.271 174.700 0.016 0.000 1.020 163 T CA 0.385 62.475 62.100 -0.016 0.000 0.938 163 T CB 0.537 69.389 68.868 -0.026 0.000 1.049 163 T HN 1.040 nan 8.240 nan 0.000 0.522 164 G N 0.451 109.271 108.800 0.033 0.000 2.579 164 G HA2 0.577 4.537 3.960 -0.001 0.000 0.292 164 G HA3 0.577 4.537 3.960 -0.001 0.000 0.292 164 G C -2.087 172.868 174.900 0.091 0.000 1.484 164 G CA -0.962 44.179 45.100 0.069 0.000 0.813 164 G HN 0.298 nan 8.290 nan 0.000 0.515 165 L N -0.260 121.022 121.223 0.098 0.000 2.309 165 L HA 0.544 4.883 4.340 -0.001 0.000 0.261 165 L C 0.853 177.790 176.870 0.112 0.000 1.021 165 L CA -0.923 53.981 54.840 0.108 0.000 0.823 165 L CB 2.140 44.255 42.059 0.092 0.000 1.366 165 L HN 0.889 nan 8.230 nan 0.000 0.423 166 N N 0.633 119.405 118.700 0.119 0.000 2.727 166 N HA -0.188 4.552 4.740 -0.001 0.000 0.249 166 N C -0.380 175.193 175.510 0.105 0.000 1.048 166 N CA 0.491 53.607 53.050 0.109 0.000 0.714 166 N CB -0.079 38.459 38.487 0.086 0.000 0.959 166 N HN 0.732 nan 8.380 nan 0.000 0.544 167 A N 0.275 123.168 122.820 0.122 0.000 2.363 167 A HA 0.459 4.779 4.320 -0.001 0.000 0.270 167 A C 0.498 178.060 177.584 -0.037 0.000 1.121 167 A CA 0.123 52.207 52.037 0.079 0.000 0.800 167 A CB 0.678 19.797 19.000 0.198 0.000 1.052 167 A HN 0.293 nan 8.150 nan 0.000 0.493 168 T N 2.022 116.520 114.554 -0.094 0.000 2.806 168 T HA 0.497 4.846 4.350 -0.001 0.000 0.290 168 T C -0.352 174.087 174.700 -0.435 0.000 0.966 168 T CA -0.135 61.835 62.100 -0.218 0.000 1.060 168 T CB 0.735 69.557 68.868 -0.077 0.000 0.927 168 T HN 0.453 nan 8.240 nan 0.000 0.485 169 V N 4.394 123.923 119.914 -0.641 0.000 2.443 169 V HA 0.409 4.529 4.120 -0.001 0.000 0.293 169 V C -0.084 175.505 176.094 -0.842 0.000 1.021 169 V CA -1.159 60.623 62.300 -0.864 0.000 0.848 169 V CB 1.630 32.705 31.823 -1.246 0.000 0.998 169 V HN 0.753 nan 8.190 nan 0.000 0.424 170 N N 3.320 121.655 118.700 -0.608 0.000 2.439 170 N HA 0.281 5.020 4.740 -0.001 0.000 0.249 170 N C -0.235 175.077 175.510 -0.330 0.000 1.003 170 N CA -0.209 52.590 53.050 -0.418 0.000 0.942 170 N CB 0.664 39.004 38.487 -0.245 0.000 1.115 170 N HN 0.681 nan 8.380 nan 0.000 0.505 171 Y N 2.686 122.902 120.300 -0.141 0.000 2.583 171 Y HA 0.180 4.729 4.550 -0.001 0.000 0.294 171 Y C 1.877 177.743 175.900 -0.057 0.000 1.170 171 Y CA -0.138 57.912 58.100 -0.083 0.000 1.265 171 Y CB 0.114 38.552 38.460 -0.037 0.000 1.119 171 Y HN 0.786 nan 8.280 nan 0.000 0.522 172 G N 1.056 109.889 108.800 0.055 0.000 2.596 172 G HA2 -0.468 3.491 3.960 -0.001 0.000 0.304 172 G HA3 -0.468 3.491 3.960 -0.001 0.000 0.304 172 G C 1.401 176.320 174.900 0.032 0.000 1.189 172 G CA 0.854 45.971 45.100 0.029 0.000 0.986 172 G HN 0.478 nan 8.290 nan 0.000 0.548 173 S N -0.408 115.313 115.700 0.035 0.000 2.419 173 S HA -0.010 4.460 4.470 -0.001 0.000 0.235 173 S C 2.221 176.851 174.600 0.051 0.000 1.019 173 S CA 2.208 60.427 58.200 0.031 0.000 0.982 173 S CB -0.253 62.962 63.200 0.025 0.000 0.789 173 S HN 1.016 nan 8.310 nan 0.000 0.490 174 S N 1.008 116.762 115.700 0.089 0.000 2.522 174 S HA 0.472 4.942 4.470 -0.001 0.000 0.227 174 S C 1.120 175.777 174.600 0.095 0.000 0.986 174 S CA 0.381 58.677 58.200 0.159 0.000 0.929 174 S CB -0.439 62.891 63.200 0.218 0.000 0.769 174 S HN 1.146 nan 8.310 nan 0.000 0.529 175 G N 0.824 109.637 108.800 0.021 0.000 2.566 175 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.599 175 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.599 175 G C -1.021 173.776 174.900 -0.171 0.000 1.292 175 G CA -0.894 44.138 45.100 -0.113 0.000 0.922 175 G HN 0.250 nan 8.290 nan 0.000 0.514 176 I N 0.308 120.700 120.570 -0.296 0.000 2.441 176 I HA 0.613 4.783 4.170 -0.001 0.000 0.295 176 I C 0.683 176.426 176.117 -0.623 0.000 0.994 176 I CA -1.273 59.736 61.300 -0.485 0.000 1.144 176 I CB 1.812 39.515 38.000 -0.494 0.000 1.314 176 I HN 0.783 nan 8.210 nan 0.000 0.445 177 V N 2.913 122.409 119.914 -0.697 0.000 2.715 177 V HA 0.607 4.727 4.120 -0.001 0.000 0.310 177 V C -1.265 174.409 176.094 -0.700 0.000 1.054 177 V CA -0.636 61.349 62.300 -0.523 0.000 0.928 177 V CB 1.540 33.254 31.823 -0.180 0.000 1.007 177 V HN 0.571 nan 8.190 nan 0.000 0.437 178 Y N 1.339 121.580 120.300 -0.097 0.000 2.549 178 Y HA 0.761 5.310 4.550 -0.002 0.000 0.339 178 Y C 1.204 177.100 175.900 -0.006 0.000 1.053 178 Y CA -0.109 57.952 58.100 -0.066 0.000 1.105 178 Y CB 2.136 40.565 38.460 -0.052 0.000 1.258 178 Y HN 1.199 nan 8.280 nan 0.000 0.478 179 G N 1.744 110.656 108.800 0.186 0.000 2.221 179 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.265 179 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.265 179 G C -0.411 174.580 174.900 0.151 0.000 1.041 179 G CA -0.362 44.828 45.100 0.150 0.000 0.807 179 G HN 0.278 nan 8.290 nan 0.000 0.502 180 M N -0.221 119.465 119.600 0.145 0.000 2.274 180 M HA 0.476 4.955 4.480 -0.001 0.000 0.344 180 M C 1.063 177.523 176.300 0.267 0.000 1.161 180 M CA -0.960 54.469 55.300 0.215 0.000 1.126 180 M CB 0.810 33.537 32.600 0.212 0.000 1.522 180 M HN 0.093 nan 8.290 nan 0.000 0.461 181 I N 1.779 122.528 120.570 0.299 0.000 2.529 181 I HA 0.084 4.253 4.170 -0.001 0.000 0.284 181 I C 0.514 176.829 176.117 0.330 0.000 1.082 181 I CA -0.019 61.437 61.300 0.260 0.000 1.406 181 I CB 0.563 38.696 38.000 0.221 0.000 1.405 181 I HN 0.626 nan 8.210 nan 0.000 0.548 182 Q N 5.513 125.432 119.800 0.199 0.000 2.312 182 Q HA 0.574 4.914 4.340 -0.001 0.000 0.263 182 Q C -0.793 175.189 176.000 -0.030 0.000 0.995 182 Q CA -0.618 55.208 55.803 0.039 0.000 0.853 182 Q CB 1.933 30.723 28.738 0.087 0.000 1.300 182 Q HN 0.788 nan 8.270 nan 0.000 0.448 183 T N 0.192 114.690 114.554 -0.092 0.000 2.841 183 T HA 0.549 4.898 4.350 -0.001 0.000 0.296 183 T C -0.594 174.045 174.700 -0.102 0.000 1.166 183 T CA -0.910 61.146 62.100 -0.074 0.000 1.007 183 T CB 1.254 70.081 68.868 -0.069 0.000 1.253 183 T HN 0.782 nan 8.240 nan 0.000 0.511 191 c N 2.428 121.032 118.600 0.006 0.000 2.470 191 c HA 0.803 5.373 4.570 -0.001 0.000 0.350 191 c C -2.254 171.853 174.090 0.028 0.000 1.341 191 c CA -1.518 54.816 56.329 0.008 0.000 2.440 191 c CB 0.325 42.835 42.510 0.000 0.000 2.295 191 c HN 0.705 nan 8.230 nan 0.000 0.645 192 P HA 0.446 nan 4.420 nan 0.000 0.280 192 P C 0.852 178.159 177.300 0.012 0.000 1.244 192 P CA 1.877 64.978 63.100 0.002 0.000 0.784 192 P CB 0.835 32.532 31.700 -0.006 0.000 0.913 193 G N 2.988 111.800 108.800 0.021 0.000 2.279 193 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.223 193 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.223 193 G C 0.936 175.849 174.900 0.022 0.000 1.015 193 G CA -0.023 45.091 45.100 0.024 0.000 0.621 193 G HN 0.454 nan 8.290 nan 0.000 0.506 194 D N 1.265 121.678 120.400 0.021 0.000 2.317 194 D HA 0.173 4.812 4.640 -0.001 0.000 0.211 194 D C 1.508 177.818 176.300 0.016 0.000 0.966 194 D CA 0.880 54.894 54.000 0.024 0.000 0.876 194 D CB -0.029 40.790 40.800 0.031 0.000 0.927 194 D HN 0.380 nan 8.370 nan 0.000 0.519 195 S N -0.872 114.835 115.700 0.012 0.000 2.558 195 S HA 0.274 4.743 4.470 -0.001 0.000 0.291 195 S C 1.555 176.111 174.600 -0.074 0.000 1.306 195 S CA 0.843 59.036 58.200 -0.010 0.000 1.056 195 S CB 0.908 64.112 63.200 0.007 0.000 0.836 195 S HN 0.472 nan 8.310 nan 0.000 0.504 196 G N 2.113 110.870 108.800 -0.071 0.000 2.253 196 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.251 196 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.251 196 G C 0.479 175.346 174.900 -0.055 0.000 0.998 196 G CA 0.060 45.110 45.100 -0.083 0.000 0.621 196 G HN 1.141 nan 8.290 nan 0.000 0.524 197 G N 0.208 108.993 108.800 -0.025 0.000 2.667 197 G HA2 0.495 4.455 3.960 -0.001 0.000 0.250 197 G HA3 0.495 4.455 3.960 -0.001 0.000 0.250 197 G C 0.458 175.337 174.900 -0.036 0.000 1.212 197 G CA 0.765 45.840 45.100 -0.042 0.000 0.874 197 G HN 1.093 nan 8.290 nan 0.000 0.561 198 S N -0.665 114.955 115.700 -0.135 0.000 2.528 198 S HA 0.302 4.771 4.470 -0.001 0.000 0.277 198 S C -0.275 174.478 174.600 0.256 0.000 1.297 198 S CA -0.391 57.704 58.200 -0.176 0.000 1.052 198 S CB 1.422 64.370 63.200 -0.420 0.000 0.917 198 S HN 0.524 nan 8.310 nan 0.000 0.492 199 L N 4.973 126.406 121.223 0.350 0.000 2.305 199 L HA 0.794 5.133 4.340 -0.001 0.000 0.284 199 L C -0.955 176.150 176.870 0.391 0.000 1.013 199 L CA -0.424 54.502 54.840 0.143 0.000 0.819 199 L CB 0.306 42.215 42.059 -0.250 0.000 1.227 199 L HN 0.713 nan 8.230 nan 0.000 0.417 200 F N 3.062 123.045 119.950 0.055 0.000 2.711 200 F HA 0.935 5.459 4.527 -0.005 0.000 0.313 200 F C -1.122 174.675 175.800 -0.006 0.000 1.141 200 F CA -0.888 57.163 58.000 0.084 0.000 0.941 200 F CB 1.594 40.714 39.000 0.201 0.000 1.349 200 F HN 0.514 nan 8.300 nan 0.000 0.464 201 A N 2.044 124.904 122.820 0.067 0.000 2.522 201 A HA 0.737 5.057 4.320 -0.001 0.000 0.285 201 A C 0.164 177.823 177.584 0.125 0.000 1.198 201 A CA -0.227 51.785 52.037 -0.041 0.000 0.742 201 A CB 0.082 19.034 19.000 -0.080 0.000 1.176 201 A HN 2.514 nan 8.150 nan 0.000 0.444 208 T N 2.959 117.574 114.554 0.100 0.000 2.758 208 T HA 0.772 5.121 4.350 -0.001 0.000 0.285 208 T C 0.201 174.927 174.700 0.043 0.000 0.981 208 T CA 0.123 62.247 62.100 0.039 0.000 0.965 208 T CB 1.410 70.304 68.868 0.043 0.000 0.927 208 T HN 0.709 nan 8.240 nan 0.000 0.448 209 A N 3.445 126.178 122.820 -0.144 0.000 2.440 209 A HA 0.593 4.913 4.320 -0.001 0.000 0.251 209 A C 0.726 178.213 177.584 -0.162 0.000 1.089 209 A CA -0.309 51.499 52.037 -0.381 0.000 0.779 209 A CB 0.035 18.293 19.000 -1.236 0.000 1.022 209 A HN 0.974 nan 8.150 nan 0.000 0.492 210 L N 1.888 123.136 121.223 0.041 0.000 2.694 210 L HA 0.432 4.771 4.340 -0.001 0.000 0.228 210 L C 1.114 178.069 176.870 0.142 0.000 1.048 210 L CA 0.592 55.465 54.840 0.055 0.000 0.887 210 L CB 0.311 42.381 42.059 0.019 0.000 1.265 210 L HN 0.823 nan 8.230 nan 0.000 0.492 211 G N -0.094 108.882 108.800 0.293 0.000 2.600 211 G HA2 0.632 4.591 3.960 -0.001 0.000 0.293 211 G HA3 0.632 4.591 3.960 -0.001 0.000 0.293 211 G C -2.029 173.154 174.900 0.471 0.000 1.408 211 G CA -0.548 44.763 45.100 0.351 0.000 0.782 211 G HN -0.119 nan 8.290 nan 0.000 0.482 212 L N 0.843 122.324 121.223 0.430 0.000 2.356 212 L HA 0.442 4.782 4.340 -0.001 0.000 0.277 212 L C 0.270 177.335 176.870 0.326 0.000 0.996 212 L CA -0.831 54.208 54.840 0.331 0.000 0.822 212 L CB 2.203 44.412 42.059 0.249 0.000 1.256 212 L HN 0.474 nan 8.230 nan 0.000 0.413 213 T N 0.628 115.336 114.554 0.256 0.000 2.871 213 T HA -0.010 4.340 4.350 -0.001 0.000 0.296 213 T C 0.861 175.548 174.700 -0.022 0.000 0.998 213 T CA 0.272 62.350 62.100 -0.038 0.000 1.162 213 T CB 1.271 70.153 68.868 0.024 0.000 0.947 213 T HN 0.772 nan 8.240 nan 0.000 0.536 214 S N 2.088 117.742 115.700 -0.076 0.000 2.655 214 S HA 0.580 5.050 4.470 -0.001 0.000 0.231 214 S C 0.885 175.556 174.600 0.118 0.000 1.044 214 S CA 0.633 58.931 58.200 0.162 0.000 0.910 214 S CB 0.047 63.407 63.200 0.266 0.000 0.833 214 S HN 1.039 nan 8.310 nan 0.000 0.581 215 G N -1.424 107.448 108.800 0.120 0.000 2.490 215 G HA2 0.553 4.512 3.960 -0.001 0.000 0.308 215 G HA3 0.553 4.512 3.960 -0.001 0.000 0.308 215 G C -0.324 174.738 174.900 0.270 0.000 1.286 215 G CA 0.042 45.211 45.100 0.116 0.000 0.825 215 G HN 1.190 nan 8.290 nan 0.000 0.479 216 G N -1.422 107.565 108.800 0.312 0.000 2.336 216 G HA2 0.688 4.648 3.960 -0.001 0.000 0.286 216 G HA3 0.688 4.648 3.960 -0.001 0.000 0.286 216 G C -0.656 174.373 174.900 0.215 0.000 1.269 216 G CA 1.000 46.292 45.100 0.320 0.000 0.873 216 G HN 2.078 nan 8.290 nan 0.000 0.494 217 S N -1.242 114.545 115.700 0.145 0.000 2.599 217 S HA 0.964 5.433 4.470 -0.001 0.000 0.294 217 S C 0.592 175.220 174.600 0.047 0.000 1.094 217 S CA 0.595 58.853 58.200 0.097 0.000 0.931 217 S CB 1.611 64.880 63.200 0.115 0.000 1.093 217 S HN 2.899 nan 8.310 nan 0.000 0.488 218 G N 1.621 110.442 108.800 0.036 0.000 2.584 218 G HA2 0.072 4.031 3.960 -0.001 0.000 0.229 218 G HA3 0.072 4.031 3.960 -0.001 0.000 0.229 218 G C -0.716 174.192 174.900 0.014 0.000 1.320 218 G CA 0.138 45.250 45.100 0.020 0.000 0.891 218 G HN 2.027 nan 8.290 nan 0.000 0.573 219 N N -3.681 115.024 118.700 0.008 0.000 3.179 219 N HA 0.465 5.205 4.740 -0.001 0.000 0.250 219 N C 0.257 175.768 175.510 0.003 0.000 1.507 219 N CA 0.025 53.079 53.050 0.006 0.000 0.883 219 N CB 0.789 39.280 38.487 0.006 0.000 1.435 219 N HN 0.840 nan 8.380 nan 0.000 0.532 220 c N -1.001 117.601 118.600 0.003 0.000 2.546 220 c HA 0.357 4.927 4.570 -0.001 0.000 0.275 220 c C 2.408 176.497 174.090 -0.001 0.000 1.393 220 c CA 1.053 57.383 56.329 0.000 0.000 1.703 220 c CB -2.405 40.106 42.510 0.002 0.000 1.710 220 c HN 0.761 nan 8.230 nan 0.000 0.581 221 R N 0.173 120.673 120.500 -0.000 0.000 2.142 221 R HA 0.044 4.383 4.340 -0.001 0.000 0.204 221 R C 2.058 178.357 176.300 -0.002 0.000 1.059 221 R CA 1.557 57.656 56.100 -0.001 0.000 1.055 221 R CB -1.267 29.033 30.300 0.000 0.000 0.976 221 R HN 0.569 nan 8.270 nan 0.000 0.483 222 T N -3.452 111.102 114.554 -0.000 0.000 3.037 222 T HA 0.423 4.773 4.350 -0.001 0.000 0.251 222 T C 1.205 175.904 174.700 -0.002 0.000 1.079 222 T CA 1.099 63.199 62.100 -0.000 0.000 1.067 222 T CB -0.073 68.797 68.868 0.002 0.000 0.948 222 T HN 1.763 nan 8.240 nan 0.000 0.496 223 G N -0.691 108.107 108.800 -0.003 0.000 2.757 223 G HA2 0.409 4.369 3.960 -0.001 0.000 0.638 223 G HA3 0.409 4.369 3.960 -0.001 0.000 0.638 223 G C -0.083 174.813 174.900 -0.006 0.000 1.344 223 G CA -0.661 44.435 45.100 -0.007 0.000 0.855 223 G HN 1.619 nan 8.290 nan 0.000 0.537 224 G N -2.303 106.490 108.800 -0.013 0.000 2.340 224 G HA2 0.773 4.732 3.960 -0.001 0.000 0.299 224 G HA3 0.773 4.732 3.960 -0.001 0.000 0.299 224 G C -0.900 173.975 174.900 -0.042 0.000 1.291 224 G CA 0.707 45.799 45.100 -0.014 0.000 0.841 224 G HN 1.473 nan 8.290 nan 0.000 0.500 225 T N 0.892 115.406 114.554 -0.066 0.000 2.829 225 T HA 0.741 5.091 4.350 -0.001 0.000 0.280 225 T C -0.037 174.484 174.700 -0.299 0.000 0.999 225 T CA 0.015 62.005 62.100 -0.184 0.000 0.983 225 T CB 1.418 70.181 68.868 -0.174 0.000 0.968 225 T HN 1.076 nan 8.240 nan 0.000 0.446 226 T N 0.210 114.515 114.554 -0.414 0.000 2.906 226 T HA 0.806 5.156 4.350 -0.001 0.000 0.295 226 T C -1.081 173.208 174.700 -0.684 0.000 1.061 226 T CA -0.805 61.049 62.100 -0.410 0.000 1.000 226 T CB 1.028 69.813 68.868 -0.139 0.000 1.103 226 T HN 0.319 nan 8.240 nan 0.000 0.486 227 F N 0.674 120.523 119.950 -0.168 0.000 2.508 227 F HA 0.700 5.226 4.527 -0.001 0.000 0.325 227 F C -0.734 174.814 175.800 -0.420 0.000 1.090 227 F CA -1.036 56.912 58.000 -0.087 0.000 0.945 227 F CB 1.786 40.785 39.000 -0.001 0.000 1.156 227 F HN 0.579 nan 8.300 nan 0.000 0.463 228 Y N 0.180 120.647 120.300 0.278 0.000 2.477 228 Y HA 0.414 4.965 4.550 0.001 0.000 0.347 228 Y C -0.453 175.583 175.900 0.226 0.000 0.981 228 Y CA -1.357 56.876 58.100 0.222 0.000 1.033 228 Y CB 1.925 40.478 38.460 0.154 0.000 1.245 228 Y HN 0.457 nan 8.280 nan 0.000 0.455 229 Q N 4.470 124.478 119.800 0.347 0.000 2.296 229 Q HA 0.347 4.686 4.340 -0.001 0.000 0.262 229 Q C -2.799 173.383 176.000 0.303 0.000 0.981 229 Q CA -2.036 53.955 55.803 0.314 0.000 0.905 229 Q CB 1.028 29.965 28.738 0.332 0.000 1.186 229 Q HN 0.216 nan 8.270 nan 0.000 0.399 230 P HA -0.096 nan 4.420 nan 0.000 0.263 230 P C 0.112 177.509 177.300 0.161 0.000 1.195 230 P CA 0.025 63.237 63.100 0.186 0.000 0.762 230 P CB 0.927 32.715 31.700 0.146 0.000 0.799 231 V N 3.725 123.720 119.914 0.136 0.000 2.515 231 V HA -0.203 3.917 4.120 -0.001 0.000 0.250 231 V C 2.069 178.164 176.094 0.001 0.000 1.058 231 V CA 2.842 65.197 62.300 0.093 0.000 1.064 231 V CB -1.278 30.588 31.823 0.072 0.000 0.675 231 V HN 0.712 nan 8.190 nan 0.000 0.461 232 T N -2.358 112.193 114.554 -0.005 0.000 2.759 232 T HA -0.277 4.073 4.350 -0.001 0.000 0.269 232 T C 1.768 176.431 174.700 -0.062 0.000 1.042 232 T CA 1.869 63.949 62.100 -0.034 0.000 1.140 232 T CB -0.462 68.397 68.868 -0.015 0.000 0.864 232 T HN 0.673 nan 8.240 nan 0.000 0.455 233 E N 1.709 121.886 120.200 -0.039 0.000 2.106 233 E HA 0.030 4.379 4.350 -0.001 0.000 0.192 233 E C 1.989 178.397 176.600 -0.320 0.000 0.984 233 E CA 0.703 57.058 56.400 -0.076 0.000 0.806 233 E CB -0.413 29.328 29.700 0.069 0.000 0.750 233 E HN 0.645 nan 8.360 nan 0.000 0.458 234 A N 1.021 123.584 122.820 -0.429 0.000 2.176 234 A HA -0.058 4.261 4.320 -0.001 0.000 0.214 234 A C 1.608 178.920 177.584 -0.454 0.000 1.327 234 A CA 1.069 52.608 52.037 -0.829 0.000 1.015 234 A CB -1.121 17.630 19.000 -0.414 0.000 0.818 234 A HN 0.461 nan 8.150 nan 0.000 0.500 235 S N -1.094 114.507 115.700 -0.165 0.000 2.750 235 S HA -0.446 4.024 4.470 -0.001 0.000 0.353 235 S C 1.800 176.280 174.600 -0.200 0.000 1.495 235 S CA 2.388 60.507 58.200 -0.136 0.000 1.131 235 S CB -1.610 61.533 63.200 -0.095 0.000 0.845 235 S HN 1.700 nan 8.310 nan 0.000 0.482 236 A N 0.231 122.823 122.820 -0.379 0.000 1.940 236 A HA 0.053 4.372 4.320 -0.001 0.000 0.219 236 A C 1.845 179.142 177.584 -0.478 0.000 1.176 236 A CA 1.669 53.394 52.037 -0.520 0.000 0.631 236 A CB -0.702 17.727 19.000 -0.951 0.000 0.814 236 A HN 0.830 nan 8.150 nan 0.000 0.446 237 Y N -1.333 118.893 120.300 -0.124 0.000 2.481 237 Y HA 0.413 4.961 4.550 -0.002 0.000 0.247 237 Y C 1.601 177.436 175.900 -0.107 0.000 1.151 237 Y CA -0.641 57.392 58.100 -0.112 0.000 1.238 237 Y CB -0.342 38.026 38.460 -0.152 0.000 1.179 237 Y HN 0.389 nan 8.280 nan 0.000 0.524 238 G N 0.910 109.715 108.800 0.009 0.000 2.295 238 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.287 238 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.287 238 G C 0.164 175.060 174.900 -0.006 0.000 1.055 238 G CA 0.235 45.332 45.100 -0.004 0.000 0.922 238 G HN 0.649 nan 8.290 nan 0.000 0.503 239 A N -0.562 122.255 122.820 -0.006 0.000 2.299 239 A HA 1.035 5.354 4.320 -0.001 0.000 0.332 239 A C 0.439 178.017 177.584 -0.010 0.000 1.131 239 A CA 0.409 52.441 52.037 -0.008 0.000 0.844 239 A CB 1.481 20.483 19.000 0.003 0.000 1.251 239 A HN 1.799 nan 8.150 nan 0.000 0.486 240 T N -1.424 113.129 114.554 -0.001 0.000 2.893 240 T HA 0.602 4.952 4.350 -0.001 0.000 0.293 240 T C -0.107 174.592 174.700 -0.002 0.000 1.027 240 T CA -0.186 61.908 62.100 -0.010 0.000 0.988 240 T CB 0.651 69.514 68.868 -0.008 0.000 1.043 240 T HN 1.744 nan 8.240 nan 0.000 0.461 241 V N 2.100 121.997 119.914 -0.028 0.000 2.811 241 V HA 0.540 4.659 4.120 -0.001 0.000 0.302 241 V C 0.230 176.324 176.094 -0.000 0.000 1.063 241 V CA -0.628 61.657 62.300 -0.025 0.000 1.088 241 V CB -0.179 31.572 31.823 -0.119 0.000 0.982 241 V HN 0.911 nan 8.190 nan 0.000 0.485 242 L N 0.000 121.241 121.223 0.031 0.000 2.949 242 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 242 L CA 0.000 54.855 54.840 0.025 0.000 0.813 242 L CB 0.000 42.079 42.059 0.034 0.000 0.961 242 L HN 0.000 nan 8.230 nan 0.000 0.502