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 1kuy_1_A DATA FIRST_RESID 30 DATA SEQUENCE HTLPANEFRC LTPEDAAGVF EIEREAFISV SGNCPLNLDE VQHFLTLCPE DATA SEQUENCE LSLGWFVEGR LVAFIIGSLW DEERLTQESL ALHRPRGHSA HLHALAVHRS DATA SEQUENCE FRQQGKGSVL LWRYLHHVGA QPAVRRAVLM CEDALVPFYQ RFGFHPAGPC DATA SEQUENCE AIVVGSLTFT EMHCSL 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 30 H HA 0.000 nan 4.556 nan 0.000 0.296 30 H C 0.000 175.334 175.328 0.010 0.000 0.993 30 H CA 0.000 56.052 56.048 0.007 0.000 1.023 30 H CB 0.000 29.767 29.762 0.008 0.000 1.292 31 T N 0.848 115.236 114.554 -0.276 0.000 2.665 31 T HA 0.575 4.922 4.350 -0.004 0.000 0.303 31 T C -1.623 172.998 174.700 -0.132 0.000 1.334 31 T CA -0.683 61.318 62.100 -0.165 0.000 1.011 31 T CB 1.279 70.048 68.868 -0.165 0.000 1.573 31 T HN 0.150 nan 8.240 nan 0.000 0.492 32 L N 3.598 124.780 121.223 -0.069 0.000 2.276 32 L HA 0.465 4.802 4.340 -0.004 0.000 0.286 32 L C -1.961 174.896 176.870 -0.021 0.000 1.024 32 L CA -1.988 52.831 54.840 -0.036 0.000 0.826 32 L CB 1.395 43.454 42.059 -0.001 0.000 1.211 32 L HN 0.526 nan 8.230 nan 0.000 0.422 33 P HA -0.047 nan 4.420 nan 0.000 0.262 33 P C 0.528 177.859 177.300 0.050 0.000 1.182 33 P CA -0.009 63.094 63.100 0.005 0.000 0.761 33 P CB 1.335 33.036 31.700 0.002 0.000 0.795 34 A N 4.243 127.102 122.820 0.065 0.000 1.978 34 A HA -0.147 4.170 4.320 -0.004 0.000 0.220 34 A C 0.602 178.274 177.584 0.147 0.000 1.170 34 A CA 1.324 53.420 52.037 0.099 0.000 0.636 34 A CB -0.718 18.341 19.000 0.098 0.000 0.810 34 A HN 0.735 nan 8.150 nan 0.000 0.448 35 N N -1.617 117.164 118.700 0.135 0.000 2.369 35 N HA 0.476 5.214 4.740 -0.004 0.000 0.287 35 N C -1.324 174.200 175.510 0.022 0.000 1.067 35 N CA -0.408 52.725 53.050 0.138 0.000 0.888 35 N CB 1.867 40.476 38.487 0.204 0.000 1.616 35 N HN 0.366 nan 8.380 nan 0.000 0.482 36 E N 2.384 122.522 120.200 -0.102 0.000 2.291 36 E HA 0.345 4.692 4.350 -0.004 0.000 0.276 36 E C -1.635 174.840 176.600 -0.210 0.000 0.896 36 E CA -0.502 55.860 56.400 -0.063 0.000 0.774 36 E CB 1.052 30.766 29.700 0.023 0.000 1.227 36 E HN 0.302 nan 8.360 nan 0.000 0.413 37 F N 4.156 124.073 119.950 -0.055 0.000 2.411 37 F HA 0.536 5.061 4.527 -0.003 0.000 0.352 37 F C 0.442 176.252 175.800 0.017 0.000 1.123 37 F CA -0.486 57.488 58.000 -0.043 0.000 1.044 37 F CB 1.286 40.181 39.000 -0.174 0.000 1.135 37 F HN 0.454 nan 8.300 nan 0.000 0.461 38 R N 1.058 121.700 120.500 0.236 0.000 2.752 38 R HA 0.773 5.110 4.340 -0.004 0.000 0.271 38 R C -1.734 174.655 176.300 0.148 0.000 1.026 38 R CA -0.828 55.348 56.100 0.127 0.000 0.901 38 R CB 0.717 31.032 30.300 0.025 0.000 1.243 38 R HN 0.524 nan 8.270 nan 0.000 0.463 39 C N 1.449 120.793 119.300 0.075 0.000 2.604 39 C HA 0.392 4.849 4.460 -0.004 0.000 0.396 39 C C 0.305 175.374 174.990 0.131 0.000 1.282 39 C CA -0.404 58.676 59.018 0.103 0.000 2.292 39 C CB -0.054 27.739 27.740 0.088 0.000 2.633 39 C HN 0.485 nan 8.230 nan 0.000 0.620 40 L N 2.212 123.531 121.223 0.160 0.000 2.454 40 L HA 0.608 4.945 4.340 -0.004 0.000 0.256 40 L C 0.894 177.816 176.870 0.087 0.000 1.136 40 L CA 0.622 55.553 54.840 0.152 0.000 0.804 40 L CB 0.993 43.149 42.059 0.161 0.000 1.181 40 L HN 0.912 nan 8.230 nan 0.000 0.469 41 T N -2.999 111.595 114.554 0.067 0.000 2.896 41 T HA 0.475 4.822 4.350 -0.004 0.000 0.297 41 T C -2.317 172.399 174.700 0.026 0.000 1.108 41 T CA -1.657 60.464 62.100 0.035 0.000 1.004 41 T CB 1.904 70.782 68.868 0.016 0.000 1.159 41 T HN 0.438 nan 8.240 nan 0.000 0.499 42 P HA -0.086 nan 4.420 nan 0.000 0.227 42 P C 0.761 178.061 177.300 -0.000 0.000 1.145 42 P CA 0.963 64.062 63.100 -0.003 0.000 0.769 42 P CB 0.145 31.838 31.700 -0.012 0.000 0.769 43 E N -0.213 119.992 120.200 0.010 0.000 2.274 43 E HA -0.095 4.252 4.350 -0.004 0.000 0.194 43 E C 1.394 178.012 176.600 0.031 0.000 0.996 43 E CA 0.755 57.163 56.400 0.013 0.000 0.840 43 E CB -0.270 29.436 29.700 0.009 0.000 0.772 43 E HN 0.308 nan 8.360 nan 0.000 0.491 44 D N -0.281 120.148 120.400 0.048 0.000 2.339 44 D HA 0.069 4.706 4.640 -0.004 0.000 0.217 44 D C 1.561 177.865 176.300 0.007 0.000 1.050 44 D CA 0.390 54.433 54.000 0.071 0.000 0.856 44 D CB 0.389 41.279 40.800 0.150 0.000 0.922 44 D HN 0.138 nan 8.370 nan 0.000 0.518 45 A N 1.779 124.592 122.820 -0.010 0.000 1.892 45 A HA -0.191 4.127 4.320 -0.004 0.000 0.218 45 A C 2.407 179.980 177.584 -0.018 0.000 1.188 45 A CA 2.157 54.170 52.037 -0.040 0.000 0.631 45 A CB -0.672 18.300 19.000 -0.048 0.000 0.822 45 A HN 0.253 nan 8.150 nan 0.000 0.447 46 A N -0.629 122.195 122.820 0.006 0.000 1.884 46 A HA -0.018 4.299 4.320 -0.004 0.000 0.219 46 A C 2.517 180.137 177.584 0.061 0.000 1.197 46 A CA 2.424 54.487 52.037 0.044 0.000 0.637 46 A CB -1.615 17.407 19.000 0.037 0.000 0.827 46 A HN 0.922 nan 8.150 nan 0.000 0.450 47 G N -0.991 107.825 108.800 0.026 0.000 2.422 47 G HA2 -0.089 3.869 3.960 -0.004 0.000 0.218 47 G HA3 -0.089 3.869 3.960 -0.004 0.000 0.218 47 G C 1.514 176.377 174.900 -0.061 0.000 1.146 47 G CA 1.226 46.329 45.100 0.005 0.000 0.769 47 G HN 0.351 nan 8.290 nan 0.000 0.547 48 V N 0.293 120.107 119.914 -0.166 0.000 2.295 48 V HA -0.147 3.971 4.120 -0.004 0.000 0.246 48 V C 2.329 178.304 176.094 -0.197 0.000 1.049 48 V CA 1.853 63.879 62.300 -0.456 0.000 1.024 48 V CB -0.631 30.836 31.823 -0.593 0.000 0.648 48 V HN 0.351 nan 8.190 nan 0.000 0.447 49 F N 1.173 121.018 119.950 -0.175 0.000 2.095 49 F HA -0.165 4.359 4.527 -0.004 0.000 0.298 49 F C 2.475 178.269 175.800 -0.010 0.000 1.104 49 F CA 1.855 59.811 58.000 -0.073 0.000 1.232 49 F CB -0.398 38.570 39.000 -0.055 0.000 0.987 49 F HN 0.133 nan 8.300 nan 0.000 0.475 50 E N 0.651 120.846 120.200 -0.008 0.000 2.065 50 E HA -0.260 4.088 4.350 -0.004 0.000 0.201 50 E C 2.442 178.988 176.600 -0.091 0.000 1.016 50 E CA 2.062 58.415 56.400 -0.078 0.000 0.818 50 E CB -0.818 28.893 29.700 0.019 0.000 0.749 50 E HN 0.503 nan 8.360 nan 0.000 0.453 51 I N 0.979 121.553 120.570 0.005 0.000 2.394 51 I HA -0.209 3.959 4.170 -0.004 0.000 0.251 51 I C 2.227 178.398 176.117 0.090 0.000 1.136 51 I CA 0.866 62.205 61.300 0.065 0.000 1.425 51 I CB -0.249 37.904 38.000 0.255 0.000 1.079 51 I HN 0.093 nan 8.210 nan 0.000 0.425 52 E N 0.815 121.083 120.200 0.113 0.000 2.110 52 E HA -0.200 4.148 4.350 -0.004 0.000 0.193 52 E C 2.301 178.917 176.600 0.028 0.000 0.988 52 E CA 0.858 57.400 56.400 0.238 0.000 0.804 52 E CB -0.035 29.752 29.700 0.144 0.000 0.745 52 E HN 0.488 nan 8.360 nan 0.000 0.458 53 R N 0.737 121.069 120.500 -0.281 0.000 2.083 53 R HA -0.148 4.190 4.340 -0.004 0.000 0.237 53 R C 2.443 178.663 176.300 -0.133 0.000 1.137 53 R CA 1.232 57.155 56.100 -0.294 0.000 0.951 53 R CB -0.166 29.907 30.300 -0.378 0.000 0.851 53 R HN 0.113 nan 8.270 nan 0.000 0.434 54 E N 0.917 121.040 120.200 -0.130 0.000 2.033 54 E HA -0.075 4.273 4.350 -0.004 0.000 0.189 54 E C 1.938 178.445 176.600 -0.155 0.000 0.979 54 E CA 1.233 57.552 56.400 -0.136 0.000 0.802 54 E CB -0.040 29.555 29.700 -0.174 0.000 0.763 54 E HN 0.259 nan 8.360 nan 0.000 0.449 55 A N -0.361 122.349 122.820 -0.182 0.000 1.940 55 A HA -0.135 4.183 4.320 -0.004 0.000 0.219 55 A C 1.723 178.951 177.584 -0.593 0.000 1.176 55 A CA 1.632 53.419 52.037 -0.416 0.000 0.631 55 A CB -0.407 18.297 19.000 -0.494 0.000 0.814 55 A HN 0.309 nan 8.150 nan 0.000 0.446 56 F N -2.053 117.868 119.950 -0.047 0.000 2.463 56 F HA 0.294 4.818 4.527 -0.004 0.000 0.271 56 F C 1.933 177.718 175.800 -0.026 0.000 0.888 56 F CA -0.088 57.900 58.000 -0.020 0.000 1.149 56 F CB -0.290 38.720 39.000 0.017 0.000 1.071 56 F HN -0.035 nan 8.300 nan 0.000 0.802 57 I N 0.804 121.474 120.570 0.168 0.000 2.208 57 I HA -0.312 3.856 4.170 -0.004 0.000 0.245 57 I C 2.506 178.637 176.117 0.024 0.000 1.097 57 I CA 1.885 63.227 61.300 0.070 0.000 1.363 57 I CB -0.621 37.383 38.000 0.006 0.000 1.051 57 I HN 0.261 nan 8.210 nan 0.000 0.413 58 S N -0.047 115.646 115.700 -0.013 0.000 2.469 58 S HA -0.060 4.407 4.470 -0.004 0.000 0.238 58 S C 1.694 176.278 174.600 -0.027 0.000 0.998 58 S CA 0.891 59.072 58.200 -0.032 0.000 0.957 58 S CB -0.473 62.691 63.200 -0.061 0.000 0.764 58 S HN 0.258 nan 8.310 nan 0.000 0.514 59 V N 1.903 121.808 119.914 -0.016 0.000 2.543 59 V HA 0.061 4.179 4.120 -0.004 0.000 0.232 59 V C 2.807 178.907 176.094 0.010 0.000 1.087 59 V CA 1.405 63.694 62.300 -0.018 0.000 1.113 59 V CB -0.662 31.139 31.823 -0.038 0.000 0.779 59 V HN 0.710 nan 8.190 nan 0.000 0.495 60 S N -0.278 115.450 115.700 0.048 0.000 2.524 60 S HA 0.297 4.764 4.470 -0.004 0.000 0.216 60 S C 1.567 176.200 174.600 0.055 0.000 0.987 60 S CA 0.861 59.094 58.200 0.054 0.000 0.909 60 S CB 0.817 64.070 63.200 0.089 0.000 0.781 60 S HN 1.350 nan 8.310 nan 0.000 0.521 61 G N 0.836 109.671 108.800 0.059 0.000 2.175 61 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.244 61 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.244 61 G C -0.097 174.844 174.900 0.068 0.000 0.982 61 G CA 0.099 45.230 45.100 0.051 0.000 0.641 61 G HN 0.593 nan 8.290 nan 0.000 0.527 62 N N -0.754 118.002 118.700 0.093 0.000 2.647 62 N HA 0.765 5.502 4.740 -0.004 0.000 0.266 62 N C -0.438 175.135 175.510 0.106 0.000 1.373 62 N CA 0.293 53.399 53.050 0.094 0.000 0.807 62 N CB 2.099 40.639 38.487 0.087 0.000 1.513 62 N HN 0.915 nan 8.380 nan 0.000 0.505 63 C N -0.347 118.986 119.300 0.054 0.000 2.994 63 C HA 0.629 5.087 4.460 -0.004 0.000 0.305 63 C C -1.347 173.549 174.990 -0.157 0.000 1.251 63 C CA -1.375 57.604 59.018 -0.066 0.000 1.478 63 C CB 1.862 29.623 27.740 0.035 0.000 1.922 63 C HN 0.627 nan 8.230 nan 0.000 0.472 64 P HA -0.056 nan 4.420 nan 0.000 0.216 64 P C -0.022 177.223 177.300 -0.092 0.000 1.150 64 P CA 1.381 64.314 63.100 -0.279 0.000 0.843 64 P CB 0.218 31.651 31.700 -0.445 0.000 0.787 65 L N -0.389 120.808 121.223 -0.044 0.000 2.455 65 L HA 0.321 4.658 4.340 -0.004 0.000 0.264 65 L C -0.110 176.806 176.870 0.077 0.000 0.968 65 L CA -1.226 53.630 54.840 0.026 0.000 0.827 65 L CB 1.944 44.032 42.059 0.047 0.000 1.317 65 L HN -0.097 nan 8.230 nan 0.000 0.407 66 N N 1.596 120.290 118.700 -0.011 0.000 2.447 66 N HA 0.278 5.016 4.740 -0.004 0.000 0.271 66 N C 0.573 175.904 175.510 -0.298 0.000 1.226 66 N CA -0.865 52.091 53.050 -0.157 0.000 0.980 66 N CB 0.699 39.074 38.487 -0.186 0.000 1.206 66 N HN 0.542 nan 8.380 nan 0.000 0.558 67 L N -0.402 120.461 121.223 -0.600 0.000 2.043 67 L HA -0.187 4.150 4.340 -0.004 0.000 0.212 67 L C 1.538 178.266 176.870 -0.237 0.000 1.075 67 L CA 2.071 56.666 54.840 -0.408 0.000 0.752 67 L CB -1.042 40.739 42.059 -0.463 0.000 0.891 67 L HN 0.847 nan 8.230 nan 0.000 0.432 68 D N -1.048 119.216 120.400 -0.227 0.000 2.144 68 D HA -0.182 4.456 4.640 -0.004 0.000 0.200 68 D C 1.978 178.174 176.300 -0.173 0.000 0.978 68 D CA 1.370 55.264 54.000 -0.178 0.000 0.833 68 D CB 0.025 40.719 40.800 -0.176 0.000 0.961 68 D HN 0.569 nan 8.370 nan 0.000 0.470 69 E N -0.367 119.723 120.200 -0.183 0.000 2.106 69 E HA -0.103 4.245 4.350 -0.004 0.000 0.192 69 E C 2.332 178.828 176.600 -0.174 0.000 0.984 69 E CA 0.761 57.036 56.400 -0.208 0.000 0.806 69 E CB 0.145 29.764 29.700 -0.136 0.000 0.750 69 E HN 0.176 nan 8.360 nan 0.000 0.458 70 V N 1.654 121.508 119.914 -0.100 0.000 2.295 70 V HA -0.287 3.831 4.120 -0.004 0.000 0.246 70 V C 2.218 178.277 176.094 -0.059 0.000 1.049 70 V CA 1.923 64.193 62.300 -0.050 0.000 1.024 70 V CB -0.543 31.240 31.823 -0.066 0.000 0.648 70 V HN 0.253 nan 8.190 nan 0.000 0.447 71 Q N -1.002 118.749 119.800 -0.081 0.000 2.291 71 Q HA -0.211 4.127 4.340 -0.004 0.000 0.205 71 Q C 2.173 178.136 176.000 -0.062 0.000 0.970 71 Q CA 1.518 57.283 55.803 -0.063 0.000 0.876 71 Q CB -0.250 28.447 28.738 -0.068 0.000 0.935 71 Q HN 0.812 nan 8.270 nan 0.000 0.455 72 H N 0.127 119.049 119.070 -0.246 0.000 2.299 72 H HA -0.119 4.435 4.556 -0.004 0.000 0.302 72 H C 1.273 176.421 175.328 -0.301 0.000 1.078 72 H CA 1.629 57.472 56.048 -0.341 0.000 1.323 72 H CB -0.174 29.249 29.762 -0.565 0.000 1.381 72 H HN 0.128 nan 8.280 nan 0.000 0.498 73 F N 0.105 119.849 119.950 -0.344 0.000 2.325 73 F HA 0.034 4.558 4.527 -0.003 0.000 0.299 73 F C 2.284 177.932 175.800 -0.252 0.000 1.090 73 F CA 0.487 58.237 58.000 -0.416 0.000 1.392 73 F CB -0.380 38.400 39.000 -0.367 0.000 1.053 73 F HN 0.166 nan 8.300 nan 0.000 0.521 74 L N -1.144 120.079 121.223 -0.000 0.000 2.395 74 L HA -0.090 4.248 4.340 -0.004 0.000 0.218 74 L C 1.977 178.834 176.870 -0.021 0.000 1.130 74 L CA 0.912 55.754 54.840 0.004 0.000 0.826 74 L CB -0.770 41.295 42.059 0.011 0.000 0.941 74 L HN 0.136 nan 8.230 nan 0.000 0.451 75 T N -0.252 114.269 114.554 -0.055 0.000 2.925 75 T HA 0.053 4.400 4.350 -0.004 0.000 0.245 75 T C 1.940 176.608 174.700 -0.053 0.000 1.025 75 T CA 0.610 62.685 62.100 -0.041 0.000 1.149 75 T CB 0.125 68.977 68.868 -0.028 0.000 0.866 75 T HN 0.137 nan 8.240 nan 0.000 0.437 76 L N 1.095 122.249 121.223 -0.115 0.000 2.179 76 L HA 0.113 4.451 4.340 -0.004 0.000 0.208 76 L C 1.014 177.788 176.870 -0.160 0.000 1.096 76 L CA 0.682 55.454 54.840 -0.113 0.000 0.779 76 L CB -0.227 41.738 42.059 -0.157 0.000 0.922 76 L HN 0.461 nan 8.230 nan 0.000 0.443 77 C N -4.498 114.680 119.300 -0.204 0.000 3.421 77 C HA 0.385 4.842 4.460 -0.004 0.000 0.194 77 C C -1.536 173.423 174.990 -0.052 0.000 1.418 77 C CA -1.414 57.488 59.018 -0.193 0.000 1.226 77 C CB -0.306 27.125 27.740 -0.515 0.000 1.875 77 C HN 0.019 nan 8.230 nan 0.000 0.561 78 P HA -0.207 nan 4.420 nan 0.000 0.216 78 P C 1.868 179.236 177.300 0.114 0.000 1.150 78 P CA 2.095 65.230 63.100 0.057 0.000 0.843 78 P CB 0.130 31.858 31.700 0.047 0.000 0.787 79 E N 0.092 120.360 120.200 0.112 0.000 2.510 79 E HA -0.140 4.208 4.350 -0.004 0.000 0.202 79 E C 1.199 177.949 176.600 0.251 0.000 1.072 79 E CA 0.849 57.363 56.400 0.190 0.000 0.883 79 E CB -1.028 28.742 29.700 0.117 0.000 0.818 79 E HN 0.339 nan 8.360 nan 0.000 0.548 80 L N 1.478 122.817 121.223 0.193 0.000 2.741 80 L HA 0.149 4.487 4.340 -0.004 0.000 0.237 80 L C 0.568 177.683 176.870 0.409 0.000 1.178 80 L CA -0.160 54.830 54.840 0.250 0.000 0.973 80 L CB 0.238 42.383 42.059 0.144 0.000 1.255 80 L HN 0.067 nan 8.230 nan 0.000 0.498 81 S N -0.394 115.523 115.700 0.363 0.000 2.677 81 S HA 0.825 5.293 4.470 -0.004 0.000 0.304 81 S C -0.937 173.876 174.600 0.356 0.000 1.108 81 S CA -0.724 57.681 58.200 0.342 0.000 0.944 81 S CB 2.920 66.244 63.200 0.208 0.000 1.127 81 S HN -0.003 nan 8.310 nan 0.000 0.511 82 L N 0.168 121.581 121.223 0.317 0.000 2.611 82 L HA 0.759 5.097 4.340 -0.004 0.000 0.260 82 L C -0.463 176.578 176.870 0.285 0.000 0.924 82 L CA 0.279 55.293 54.840 0.290 0.000 0.901 82 L CB 1.560 43.848 42.059 0.383 0.000 1.369 82 L HN 1.197 nan 8.230 nan 0.000 0.415 83 G N 2.250 111.231 108.800 0.302 0.000 2.563 83 G HA2 0.507 4.464 3.960 -0.004 0.000 0.302 83 G HA3 0.507 4.464 3.960 -0.004 0.000 0.302 83 G C -2.422 172.589 174.900 0.184 0.000 1.301 83 G CA -0.446 44.784 45.100 0.217 0.000 0.965 83 G HN 0.532 nan 8.290 nan 0.000 0.480 84 W N 2.813 123.952 121.300 -0.267 0.000 2.329 84 W HA 0.680 5.338 4.660 -0.004 0.000 0.312 84 W C -1.948 174.257 176.519 -0.524 0.000 1.054 84 W CA -2.162 54.939 57.345 -0.406 0.000 1.245 84 W CB 1.120 30.347 29.460 -0.389 0.000 1.255 84 W HN 0.227 nan 8.180 nan 0.000 0.436 85 F N 5.130 125.126 119.950 0.077 0.000 2.426 85 F HA 0.363 4.887 4.527 -0.004 0.000 0.348 85 F C 0.083 175.915 175.800 0.053 0.000 1.124 85 F CA -0.971 57.040 58.000 0.019 0.000 1.008 85 F CB 1.316 40.305 39.000 -0.017 0.000 1.139 85 F HN -0.192 nan 8.300 nan 0.000 0.452 86 V N 3.788 123.747 119.914 0.075 0.000 2.334 86 V HA 0.285 4.403 4.120 -0.004 0.000 0.281 86 V C -0.152 175.990 176.094 0.080 0.000 1.016 86 V CA -0.906 61.447 62.300 0.088 0.000 0.832 86 V CB 0.992 32.828 31.823 0.021 0.000 0.999 86 V HN 0.759 nan 8.190 nan 0.000 0.439 87 E N 3.649 123.908 120.200 0.099 0.000 2.389 87 E HA -0.242 4.105 4.350 -0.004 0.000 0.243 87 E C 1.137 177.777 176.600 0.067 0.000 1.154 87 E CA 0.984 57.427 56.400 0.072 0.000 0.723 87 E CB -1.448 28.293 29.700 0.068 0.000 1.261 87 E HN 1.627 nan 8.360 nan 0.000 0.390 88 G N 0.206 109.064 108.800 0.098 0.000 2.176 88 G HA2 -0.329 3.629 3.960 -0.004 0.000 0.252 88 G HA3 -0.329 3.629 3.960 -0.004 0.000 0.252 88 G C -0.053 174.940 174.900 0.154 0.000 1.024 88 G CA 0.545 45.712 45.100 0.111 0.000 0.755 88 G HN 0.172 nan 8.290 nan 0.000 0.507 89 R N -0.898 119.687 120.500 0.141 0.000 2.533 89 R HA 0.435 4.773 4.340 -0.004 0.000 0.288 89 R C -0.450 175.744 176.300 -0.177 0.000 1.039 89 R CA -1.184 54.928 56.100 0.020 0.000 0.909 89 R CB 1.453 31.707 30.300 -0.075 0.000 1.195 89 R HN 0.325 nan 8.270 nan 0.000 0.438 90 L N 3.862 124.900 121.223 -0.308 0.000 2.513 90 L HA 0.013 4.351 4.340 -0.004 0.000 0.272 90 L C 0.934 177.503 176.870 -0.502 0.000 1.187 90 L CA 0.581 55.011 54.840 -0.683 0.000 0.895 90 L CB 0.782 42.525 42.059 -0.526 0.000 1.147 90 L HN 0.619 nan 8.230 nan 0.000 0.483 91 V N 2.015 121.581 119.914 -0.581 0.000 3.548 91 V HA 0.781 4.898 4.120 -0.004 0.000 0.279 91 V C 0.426 176.293 176.094 -0.378 0.000 1.446 91 V CA 0.439 62.317 62.300 -0.704 0.000 1.023 91 V CB -0.378 30.598 31.823 -1.412 0.000 0.820 91 V HN 0.938 nan 8.190 nan 0.000 0.438 92 A N 0.978 123.670 122.820 -0.214 0.000 2.604 92 A HA 0.903 5.221 4.320 -0.004 0.000 0.295 92 A C -1.260 176.371 177.584 0.079 0.000 1.067 92 A CA -0.369 51.622 52.037 -0.076 0.000 0.683 92 A CB 1.817 20.810 19.000 -0.011 0.000 1.281 92 A HN 1.421 nan 8.150 nan 0.000 0.407 93 F N -0.665 119.279 119.950 -0.011 0.000 2.703 93 F HA 0.846 5.371 4.527 -0.004 0.000 0.308 93 F C -1.787 174.010 175.800 -0.005 0.000 1.126 93 F CA -1.163 56.838 58.000 0.002 0.000 0.959 93 F CB 0.944 39.932 39.000 -0.020 0.000 1.297 93 F HN 0.486 nan 8.300 nan 0.000 0.441 94 I N 3.326 124.010 120.570 0.190 0.000 2.569 94 I HA 0.486 4.653 4.170 -0.004 0.000 0.290 94 I C -1.236 174.947 176.117 0.111 0.000 1.088 94 I CA -0.782 60.499 61.300 -0.032 0.000 1.047 94 I CB 2.355 40.086 38.000 -0.447 0.000 1.237 94 I HN 0.597 nan 8.210 nan 0.000 0.421 95 I N 5.249 125.880 120.570 0.103 0.000 2.411 95 I HA 0.454 4.621 4.170 -0.004 0.000 0.284 95 I C 0.505 176.626 176.117 0.007 0.000 1.012 95 I CA -0.184 61.174 61.300 0.097 0.000 1.119 95 I CB 1.697 39.774 38.000 0.129 0.000 1.261 95 I HN 0.614 nan 8.210 nan 0.000 0.448 96 G N 3.470 112.303 108.800 0.055 0.000 2.705 96 G HA2 0.796 4.754 3.960 -0.004 0.000 0.299 96 G HA3 0.796 4.754 3.960 -0.004 0.000 0.299 96 G C -0.824 174.004 174.900 -0.120 0.000 1.315 96 G CA -0.426 44.720 45.100 0.077 0.000 1.045 96 G HN 0.607 nan 8.290 nan 0.000 0.517 97 S N -1.722 113.972 115.700 -0.010 0.000 2.622 97 S HA 0.378 4.846 4.470 -0.004 0.000 0.275 97 S C -1.498 173.284 174.600 0.305 0.000 1.112 97 S CA -0.835 57.363 58.200 -0.003 0.000 0.837 97 S CB 0.389 63.292 63.200 -0.495 0.000 1.082 97 S HN 0.628 nan 8.310 nan 0.000 0.456 98 L N 2.607 124.147 121.223 0.528 0.000 2.312 98 L HA 0.559 4.897 4.340 -0.004 0.000 0.281 98 L C -0.157 176.939 176.870 0.376 0.000 1.070 98 L CA -0.521 54.515 54.840 0.326 0.000 0.805 98 L CB 1.097 43.241 42.059 0.141 0.000 1.174 98 L HN 0.750 nan 8.230 nan 0.000 0.434 99 W N 4.116 125.449 121.300 0.056 0.000 2.781 99 W HA 0.239 4.897 4.660 -0.004 0.000 0.345 99 W C -0.556 175.938 176.519 -0.042 0.000 1.085 99 W CA -0.728 56.622 57.345 0.007 0.000 1.198 99 W CB 2.260 31.687 29.460 -0.055 0.000 1.423 99 W HN 0.650 nan 8.180 nan 0.000 0.532 100 D N 1.032 120.913 120.400 -0.864 0.000 2.535 100 D HA 0.130 4.767 4.640 -0.004 0.000 0.229 100 D C -0.421 175.382 176.300 -0.827 0.000 1.238 100 D CA 0.031 53.615 54.000 -0.694 0.000 0.824 100 D CB 0.258 40.759 40.800 -0.499 0.000 1.045 100 D HN 0.389 nan 8.370 nan 0.000 0.500 101 E N 0.178 119.619 120.200 -1.265 0.000 2.299 101 E HA 0.182 4.529 4.350 -0.004 0.000 0.265 101 E C 0.355 176.815 176.600 -0.234 0.000 0.911 101 E CA -0.750 55.273 56.400 -0.628 0.000 0.789 101 E CB 2.511 31.927 29.700 -0.475 0.000 1.246 101 E HN -0.012 nan 8.360 nan 0.000 0.427 102 E N 1.390 121.536 120.200 -0.091 0.000 2.085 102 E HA -0.161 4.187 4.350 -0.004 0.000 0.194 102 E C -0.057 176.571 176.600 0.046 0.000 0.994 102 E CA 1.261 57.633 56.400 -0.046 0.000 0.801 102 E CB 0.386 30.079 29.700 -0.012 0.000 0.743 102 E HN 0.266 nan 8.360 nan 0.000 0.453 103 R N -0.113 120.497 120.500 0.184 0.000 2.832 103 R HA 0.366 4.704 4.340 -0.004 0.000 0.271 103 R C -0.966 175.530 176.300 0.327 0.000 0.996 103 R CA -1.116 55.135 56.100 0.251 0.000 0.977 103 R CB 1.124 31.537 30.300 0.189 0.000 1.168 103 R HN -0.000 nan 8.270 nan 0.000 0.482 104 L N 1.378 122.652 121.223 0.086 0.000 2.397 104 L HA 0.271 4.608 4.340 -0.004 0.000 0.271 104 L C 0.673 177.474 176.870 -0.116 0.000 1.148 104 L CA 0.633 55.331 54.840 -0.237 0.000 0.825 104 L CB 1.050 42.883 42.059 -0.377 0.000 1.117 104 L HN 0.863 nan 8.230 nan 0.000 0.456 105 T N -0.624 113.803 114.554 -0.212 0.000 2.888 105 T HA 0.343 4.690 4.350 -0.004 0.000 0.288 105 T C 0.559 175.187 174.700 -0.120 0.000 1.063 105 T CA -0.587 61.474 62.100 -0.066 0.000 1.010 105 T CB 1.216 70.133 68.868 0.082 0.000 1.214 105 T HN 0.360 nan 8.240 nan 0.000 0.533 106 Q N 0.528 120.306 119.800 -0.037 0.000 2.084 106 Q HA -0.126 4.212 4.340 -0.004 0.000 0.202 106 Q C 2.132 178.117 176.000 -0.024 0.000 0.978 106 Q CA 2.585 58.373 55.803 -0.025 0.000 0.844 106 Q CB -0.426 28.317 28.738 0.010 0.000 0.898 106 Q HN 0.916 nan 8.270 nan 0.000 0.426 107 E N -0.792 119.409 120.200 0.002 0.000 2.077 107 E HA -0.187 4.160 4.350 -0.004 0.000 0.193 107 E C 1.797 178.388 176.600 -0.015 0.000 0.989 107 E CA 1.476 57.899 56.400 0.038 0.000 0.800 107 E CB -0.562 29.208 29.700 0.116 0.000 0.746 107 E HN 0.347 nan 8.360 nan 0.000 0.452 108 S N 0.782 116.314 115.700 -0.281 0.000 2.465 108 S HA -0.165 4.302 4.470 -0.004 0.000 0.241 108 S C 1.934 176.492 174.600 -0.071 0.000 1.000 108 S CA 0.869 58.697 58.200 -0.621 0.000 0.964 108 S CB -0.432 61.600 63.200 -1.946 0.000 0.763 108 S HN 0.219 nan 8.310 nan 0.000 0.512 109 L N 1.520 122.745 121.223 0.003 0.000 2.043 109 L HA 0.066 4.404 4.340 -0.004 0.000 0.212 109 L C 2.328 179.411 176.870 0.355 0.000 1.075 109 L CA 1.899 56.830 54.840 0.152 0.000 0.752 109 L CB -0.855 41.237 42.059 0.056 0.000 0.891 109 L HN 0.544 nan 8.230 nan 0.000 0.432 110 A N -2.033 120.963 122.820 0.292 0.000 2.594 110 A HA 0.435 4.752 4.320 -0.004 0.000 0.287 110 A C 0.093 177.945 177.584 0.448 0.000 1.227 110 A CA -0.387 51.852 52.037 0.337 0.000 0.952 110 A CB -0.137 18.907 19.000 0.074 0.000 1.161 110 A HN 0.185 nan 8.150 nan 0.000 0.524 111 L N -0.139 121.404 121.223 0.533 0.000 2.342 111 L HA 0.502 4.840 4.340 -0.004 0.000 0.271 111 L C -0.452 176.802 176.870 0.639 0.000 1.008 111 L CA -1.022 54.132 54.840 0.523 0.000 0.818 111 L CB 1.848 44.153 42.059 0.411 0.000 1.296 111 L HN 0.443 nan 8.230 nan 0.000 0.427 112 H N 2.902 122.244 119.070 0.454 0.000 2.860 112 H HA 0.360 4.914 4.556 -0.004 0.000 0.312 112 H C -1.020 174.460 175.328 0.253 0.000 0.995 112 H CA -0.679 55.570 56.048 0.336 0.000 1.311 112 H CB 0.761 30.693 29.762 0.284 0.000 1.478 112 H HN 0.273 nan 8.280 nan 0.000 0.508 113 R N 6.376 126.827 120.500 -0.081 0.000 2.408 113 R HA 0.152 4.490 4.340 -0.004 0.000 0.308 113 R C -2.054 174.003 176.300 -0.405 0.000 1.210 113 R CA -1.972 54.028 56.100 -0.166 0.000 1.115 113 R CB 0.512 30.780 30.300 -0.054 0.000 1.127 113 R HN 0.626 nan 8.270 nan 0.000 0.523 114 P HA -0.148 nan 4.420 nan 0.000 0.217 114 P C 0.882 178.055 177.300 -0.212 0.000 1.151 114 P CA 1.134 64.033 63.100 -0.336 0.000 0.849 114 P CB 0.309 31.919 31.700 -0.149 0.000 0.787 115 R N -0.744 119.629 120.500 -0.212 0.000 2.307 115 R HA 0.158 4.495 4.340 -0.004 0.000 0.199 115 R C 1.367 177.430 176.300 -0.396 0.000 1.000 115 R CA 0.329 56.285 56.100 -0.241 0.000 1.023 115 R CB -0.912 29.278 30.300 -0.183 0.000 0.908 115 R HN 0.203 nan 8.270 nan 0.000 0.473 116 G N -0.540 108.060 108.800 -0.333 0.000 2.634 116 G HA2 0.044 4.002 3.960 -0.004 0.000 0.255 116 G HA3 0.044 4.002 3.960 -0.004 0.000 0.255 116 G C -0.339 174.319 174.900 -0.402 0.000 1.205 116 G CA -0.341 44.551 45.100 -0.345 0.000 0.884 116 G HN 0.369 nan 8.290 nan 0.000 0.549 117 H N -1.259 117.780 119.070 -0.051 0.000 2.662 117 H HA 0.351 4.906 4.556 -0.002 0.000 0.268 117 H C -0.001 175.325 175.328 -0.004 0.000 1.152 117 H CA -0.169 55.861 56.048 -0.029 0.000 1.072 117 H CB 0.897 30.629 29.762 -0.051 0.000 1.660 117 H HN 0.287 nan 8.280 nan 0.000 0.584 118 S N 1.037 116.804 115.700 0.112 0.000 2.502 118 S HA 0.625 5.093 4.470 -0.004 0.000 0.304 118 S C -0.222 174.490 174.600 0.186 0.000 1.097 118 S CA -0.804 57.476 58.200 0.133 0.000 1.045 118 S CB 1.708 64.988 63.200 0.133 0.000 1.019 118 S HN 0.392 nan 8.310 nan 0.000 0.481 119 A N 2.644 125.573 122.820 0.182 0.000 2.310 119 A HA 0.318 4.635 4.320 -0.004 0.000 0.300 119 A C -0.156 177.592 177.584 0.274 0.000 1.269 119 A CA -0.286 51.890 52.037 0.232 0.000 0.909 119 A CB -0.375 18.762 19.000 0.230 0.000 1.144 119 A HN 0.974 nan 8.150 nan 0.000 0.540 120 H N 4.729 123.864 119.070 0.108 0.000 2.820 120 H HA 0.274 4.828 4.556 -0.004 0.000 0.278 120 H C -0.704 174.541 175.328 -0.137 0.000 1.142 120 H CA -1.049 54.961 56.048 -0.063 0.000 1.346 120 H CB 0.377 30.029 29.762 -0.183 0.000 1.438 120 H HN 0.419 nan 8.280 nan 0.000 0.473 121 L N 6.575 127.817 121.223 0.032 0.000 2.433 121 L HA -0.008 4.330 4.340 -0.004 0.000 0.284 121 L C 0.774 177.448 176.870 -0.325 0.000 1.120 121 L CA 0.450 55.208 54.840 -0.138 0.000 0.879 121 L CB -0.489 41.475 42.059 -0.158 0.000 1.232 121 L HN 0.858 nan 8.230 nan 0.000 0.454 122 H N 2.044 120.860 119.070 -0.424 0.000 2.395 122 H HA 0.216 4.770 4.556 -0.004 0.000 0.299 122 H C 0.810 175.989 175.328 -0.249 0.000 1.070 122 H CA 1.133 56.918 56.048 -0.438 0.000 1.356 122 H CB 0.465 29.965 29.762 -0.436 0.000 1.401 122 H HN 0.707 nan 8.280 nan 0.000 0.524 123 A N 0.165 122.962 122.820 -0.039 0.000 2.574 123 A HA 0.550 4.867 4.320 -0.004 0.000 0.297 123 A C -1.973 175.604 177.584 -0.012 0.000 1.062 123 A CA -0.630 51.408 52.037 0.002 0.000 0.686 123 A CB 1.423 20.490 19.000 0.112 0.000 1.285 123 A HN 0.111 nan 8.150 nan 0.000 0.403 124 L N 1.226 122.424 121.223 -0.042 0.000 2.470 124 L HA 0.945 5.283 4.340 -0.004 0.000 0.268 124 L C -0.474 176.230 176.870 -0.277 0.000 0.964 124 L CA 0.246 54.944 54.840 -0.236 0.000 0.839 124 L CB 1.534 43.521 42.059 -0.119 0.000 1.276 124 L HN 1.889 nan 8.230 nan 0.000 0.403 125 A N 3.766 126.168 122.820 -0.697 0.000 2.612 125 A HA 0.855 5.172 4.320 -0.004 0.000 0.293 125 A C -1.928 175.367 177.584 -0.482 0.000 1.075 125 A CA -0.523 51.195 52.037 -0.531 0.000 0.680 125 A CB 1.764 20.547 19.000 -0.361 0.000 1.279 125 A HN 0.613 nan 8.150 nan 0.000 0.411 126 V N 1.245 120.993 119.914 -0.277 0.000 2.680 126 V HA 0.388 4.505 4.120 -0.004 0.000 0.309 126 V C 0.150 176.193 176.094 -0.085 0.000 1.052 126 V CA -0.588 61.611 62.300 -0.170 0.000 0.908 126 V CB 1.738 33.479 31.823 -0.137 0.000 1.001 126 V HN 1.082 nan 8.190 nan 0.000 0.431 127 H N 2.778 121.770 119.070 -0.129 0.000 3.016 127 H HA 0.038 4.592 4.556 -0.004 0.000 0.345 127 H C 1.435 176.772 175.328 0.016 0.000 1.066 127 H CA 1.023 57.042 56.048 -0.049 0.000 1.390 127 H CB 0.593 30.301 29.762 -0.090 0.000 1.344 127 H HN 0.591 nan 8.280 nan 0.000 0.605 128 R N 1.890 122.180 120.500 -0.351 0.000 2.127 128 R HA -0.142 4.196 4.340 -0.004 0.000 0.238 128 R C 1.306 177.612 176.300 0.011 0.000 1.134 128 R CA 1.824 57.810 56.100 -0.191 0.000 0.975 128 R CB -0.019 30.116 30.300 -0.275 0.000 0.865 128 R HN 0.614 nan 8.270 nan 0.000 0.447 129 S N -0.497 115.386 115.700 0.304 0.000 2.528 129 S HA 0.051 4.518 4.470 -0.004 0.000 0.219 129 S C 0.346 174.935 174.600 -0.018 0.000 0.985 129 S CA 0.315 58.629 58.200 0.190 0.000 0.914 129 S CB 0.215 63.559 63.200 0.239 0.000 0.776 129 S HN 0.237 nan 8.310 nan 0.000 0.526 130 F N 1.975 121.930 119.950 0.008 0.000 2.708 130 F HA 0.380 4.904 4.527 -0.004 0.000 0.300 130 F C 0.906 176.627 175.800 -0.132 0.000 1.118 130 F CA -0.791 57.146 58.000 -0.105 0.000 1.307 130 F CB -0.011 38.872 39.000 -0.194 0.000 0.986 130 F HN -0.165 nan 8.300 nan 0.000 0.522 131 R N -0.014 120.503 120.500 0.027 0.000 2.543 131 R HA 0.346 4.683 4.340 -0.004 0.000 0.268 131 R C 0.378 176.651 176.300 -0.046 0.000 1.067 131 R CA -0.508 55.571 56.100 -0.035 0.000 1.142 131 R CB 0.167 30.422 30.300 -0.074 0.000 1.110 131 R HN 0.245 nan 8.270 nan 0.000 0.549 132 Q N -0.186 119.587 119.800 -0.045 0.000 2.487 132 Q HA -0.244 4.093 4.340 -0.004 0.000 0.279 132 Q C -0.440 175.558 176.000 -0.003 0.000 1.228 132 Q CA 0.826 56.614 55.803 -0.025 0.000 0.873 132 Q CB -1.302 27.413 28.738 -0.039 0.000 1.260 132 Q HN 0.626 nan 8.270 nan 0.000 0.471 133 Q N -1.353 118.452 119.800 0.009 0.000 2.084 133 Q HA 0.318 4.655 4.340 -0.004 0.000 0.230 133 Q C 1.013 177.060 176.000 0.079 0.000 0.806 133 Q CA 0.238 56.056 55.803 0.025 0.000 1.083 133 Q CB 1.411 30.141 28.738 -0.014 0.000 1.208 133 Q HN 0.534 nan 8.270 nan 0.000 0.462 134 G N 1.732 110.603 108.800 0.119 0.000 2.189 134 G HA2 -0.369 3.588 3.960 -0.004 0.000 0.267 134 G HA3 -0.369 3.588 3.960 -0.004 0.000 0.267 134 G C 0.946 176.011 174.900 0.274 0.000 0.975 134 G CA 0.951 46.176 45.100 0.208 0.000 0.644 134 G HN 0.313 nan 8.290 nan 0.000 0.537 135 K N 0.046 120.535 120.400 0.148 0.000 2.025 135 K HA 0.042 4.359 4.320 -0.004 0.000 0.207 135 K C 2.852 179.633 176.600 0.301 0.000 1.049 135 K CA 1.272 57.633 56.287 0.123 0.000 0.933 135 K CB -0.460 31.827 32.500 -0.356 0.000 0.714 135 K HN 0.365 nan 8.250 nan 0.000 0.438 136 G N 0.804 109.715 108.800 0.186 0.000 2.459 136 G HA2 -0.261 3.696 3.960 -0.004 0.000 0.217 136 G HA3 -0.261 3.696 3.960 -0.004 0.000 0.217 136 G C 1.552 176.647 174.900 0.325 0.000 1.183 136 G CA 1.069 46.285 45.100 0.194 0.000 0.776 136 G HN 0.195 nan 8.290 nan 0.000 0.552 137 S N 0.072 116.048 115.700 0.460 0.000 2.359 137 S HA -0.145 4.322 4.470 -0.004 0.000 0.224 137 S C 2.518 177.471 174.600 0.589 0.000 1.035 137 S CA 1.323 59.881 58.200 0.598 0.000 1.018 137 S CB -0.447 63.100 63.200 0.579 0.000 0.876 137 S HN 0.182 nan 8.310 nan 0.000 0.448 138 V N 1.735 121.980 119.914 0.551 0.000 2.287 138 V HA -0.166 3.952 4.120 -0.004 0.000 0.248 138 V C 2.275 178.663 176.094 0.490 0.000 1.053 138 V CA 1.716 64.344 62.300 0.547 0.000 1.027 138 V CB -0.674 31.541 31.823 0.654 0.000 0.646 138 V HN 0.333 nan 8.190 nan 0.000 0.447 139 L N -0.648 120.898 121.223 0.539 0.000 2.046 139 L HA -0.143 4.195 4.340 -0.004 0.000 0.208 139 L C 2.203 179.255 176.870 0.304 0.000 1.077 139 L CA 1.763 56.870 54.840 0.445 0.000 0.747 139 L CB -0.593 41.724 42.059 0.431 0.000 0.896 139 L HN 0.277 nan 8.230 nan 0.000 0.432 140 L N -1.483 119.852 121.223 0.187 0.000 2.042 140 L HA -0.224 4.113 4.340 -0.004 0.000 0.210 140 L C 2.118 179.034 176.870 0.077 0.000 1.076 140 L CA 1.961 56.794 54.840 -0.011 0.000 0.749 140 L CB -0.846 40.916 42.059 -0.496 0.000 0.893 140 L HN 0.362 nan 8.230 nan 0.000 0.432 141 W N -0.228 121.206 121.300 0.223 0.000 2.381 141 W HA -0.168 4.489 4.660 -0.006 0.000 0.301 141 W C 2.931 179.421 176.519 -0.049 0.000 1.205 141 W CA 1.401 58.796 57.345 0.083 0.000 1.285 141 W CB -0.160 29.391 29.460 0.151 0.000 1.133 141 W HN 0.067 nan 8.180 nan 0.000 0.521 142 R N -0.779 119.926 120.500 0.342 0.000 2.120 142 R HA -0.238 4.099 4.340 -0.004 0.000 0.234 142 R C 2.141 178.603 176.300 0.270 0.000 1.123 142 R CA 1.681 57.934 56.100 0.255 0.000 0.975 142 R CB -0.807 29.547 30.300 0.090 0.000 0.866 142 R HN 0.269 nan 8.270 nan 0.000 0.446 143 Y N 0.837 121.239 120.300 0.170 0.000 2.133 143 Y HA -0.156 4.392 4.550 -0.004 0.000 0.287 143 Y C 1.803 177.813 175.900 0.182 0.000 1.134 143 Y CA 1.729 59.945 58.100 0.194 0.000 1.133 143 Y CB -0.223 38.324 38.460 0.144 0.000 0.987 143 Y HN 0.003 nan 8.280 nan 0.000 0.502 144 L N -0.749 120.575 121.223 0.168 0.000 2.042 144 L HA -0.305 4.033 4.340 -0.004 0.000 0.210 144 L C 2.465 179.373 176.870 0.063 0.000 1.076 144 L CA 1.486 56.360 54.840 0.057 0.000 0.749 144 L CB -0.764 41.287 42.059 -0.012 0.000 0.893 144 L HN 0.351 nan 8.230 nan 0.000 0.432 145 H N -2.068 117.123 119.070 0.202 0.000 2.428 145 H HA -0.162 4.391 4.556 -0.005 0.000 0.296 145 H C 2.175 177.550 175.328 0.077 0.000 1.062 145 H CA 1.614 57.749 56.048 0.144 0.000 1.350 145 H CB -0.414 29.446 29.762 0.163 0.000 1.403 145 H HN 0.449 nan 8.280 nan 0.000 0.533 146 H N 1.265 120.375 119.070 0.067 0.000 2.326 146 H HA -0.078 4.476 4.556 -0.004 0.000 0.301 146 H C 2.120 177.386 175.328 -0.103 0.000 1.081 146 H CA 2.311 58.340 56.048 -0.031 0.000 1.334 146 H CB -0.211 29.511 29.762 -0.068 0.000 1.385 146 H HN 0.144 nan 8.280 nan 0.000 0.504 147 V N -1.897 117.773 119.914 -0.405 0.000 2.788 147 V HA 0.160 4.278 4.120 -0.004 0.000 0.251 147 V C 2.454 178.438 176.094 -0.184 0.000 1.068 147 V CA 1.326 63.380 62.300 -0.410 0.000 1.090 147 V CB -1.026 30.558 31.823 -0.399 0.000 0.710 147 V HN 0.489 nan 8.190 nan 0.000 0.467 148 G N -0.107 108.643 108.800 -0.083 0.000 2.625 148 G HA2 0.077 4.034 3.960 -0.004 0.000 0.214 148 G HA3 0.077 4.034 3.960 -0.004 0.000 0.214 148 G C 1.472 176.363 174.900 -0.015 0.000 1.132 148 G CA 0.781 45.875 45.100 -0.010 0.000 0.782 148 G HN 0.815 nan 8.290 nan 0.000 0.538 149 A N -0.686 122.104 122.820 -0.050 0.000 2.123 149 A HA 0.250 4.568 4.320 -0.004 0.000 0.214 149 A C 1.384 178.932 177.584 -0.059 0.000 1.152 149 A CA 0.180 52.192 52.037 -0.042 0.000 0.728 149 A CB -0.077 18.901 19.000 -0.037 0.000 0.814 149 A HN 0.432 nan 8.150 nan 0.000 0.464 150 Q N 0.351 120.095 119.800 -0.093 0.000 2.340 150 Q HA 0.163 4.500 4.340 -0.004 0.000 0.249 150 Q C -1.433 174.554 176.000 -0.022 0.000 0.957 150 Q CA -1.695 54.068 55.803 -0.067 0.000 0.882 150 Q CB 1.038 29.723 28.738 -0.088 0.000 1.235 150 Q HN 0.216 nan 8.270 nan 0.000 0.439 151 P HA -0.157 nan 4.420 nan 0.000 0.218 151 P C 0.395 177.722 177.300 0.045 0.000 1.149 151 P CA 1.455 64.564 63.100 0.014 0.000 0.817 151 P CB 0.221 31.930 31.700 0.015 0.000 0.785 152 A N 0.621 123.481 122.820 0.066 0.000 1.843 152 A HA 0.031 4.349 4.320 -0.004 0.000 0.213 152 A C 1.221 178.907 177.584 0.169 0.000 1.202 152 A CA 0.546 52.676 52.037 0.155 0.000 0.607 152 A CB -1.319 17.732 19.000 0.085 0.000 0.847 152 A HN 0.042 nan 8.150 nan 0.000 0.445 153 V N 1.494 121.459 119.914 0.084 0.000 2.539 153 V HA -0.079 4.039 4.120 -0.004 0.000 0.294 153 V C 1.122 177.242 176.094 0.043 0.000 0.994 153 V CA 1.014 63.354 62.300 0.066 0.000 1.169 153 V CB -0.780 31.054 31.823 0.018 0.000 0.898 153 V HN 0.536 nan 8.190 nan 0.000 0.471 154 R N 3.301 123.829 120.500 0.046 0.000 2.446 154 R HA 0.355 4.693 4.340 -0.004 0.000 0.254 154 R C 0.759 177.053 176.300 -0.010 0.000 0.918 154 R CA -0.235 55.862 56.100 -0.005 0.000 1.069 154 R CB 0.947 31.210 30.300 -0.062 0.000 1.194 154 R HN 0.682 nan 8.270 nan 0.000 0.534 155 R N 0.364 120.871 120.500 0.011 0.000 2.663 155 R HA 0.592 4.929 4.340 -0.004 0.000 0.267 155 R C -2.056 174.267 176.300 0.037 0.000 1.038 155 R CA -0.504 55.592 56.100 -0.007 0.000 0.886 155 R CB 1.966 32.244 30.300 -0.036 0.000 1.249 155 R HN 0.063 nan 8.270 nan 0.000 0.463 156 A N 2.114 124.951 122.820 0.027 0.000 2.350 156 A HA 0.738 5.055 4.320 -0.004 0.000 0.324 156 A C -0.953 176.799 177.584 0.280 0.000 1.118 156 A CA -0.525 51.606 52.037 0.158 0.000 0.783 156 A CB 1.634 20.748 19.000 0.190 0.000 1.236 156 A HN 0.704 nan 8.150 nan 0.000 0.457 157 V N 0.066 120.181 119.914 0.335 0.000 2.932 157 V HA 0.900 5.018 4.120 -0.004 0.000 0.307 157 V C -1.110 175.083 176.094 0.166 0.000 1.147 157 V CA -0.833 61.674 62.300 0.344 0.000 0.951 157 V CB 0.971 32.922 31.823 0.213 0.000 1.031 157 V HN 1.716 nan 8.190 nan 0.000 0.426 158 L N 1.577 122.812 121.223 0.021 0.000 2.720 158 L HA 0.912 5.249 4.340 -0.004 0.000 0.261 158 L C -0.663 176.061 176.870 -0.242 0.000 1.046 158 L CA -1.158 53.571 54.840 -0.184 0.000 0.886 158 L CB 1.852 43.656 42.059 -0.425 0.000 1.493 158 L HN 1.072 nan 8.230 nan 0.000 0.407 159 M N 0.647 120.084 119.600 -0.270 0.000 2.602 159 M HA 0.977 5.454 4.480 -0.004 0.000 0.312 159 M C -0.584 175.618 176.300 -0.164 0.000 1.181 159 M CA -0.436 54.736 55.300 -0.213 0.000 0.910 159 M CB 2.135 34.572 32.600 -0.271 0.000 1.723 159 M HN 1.033 nan 8.290 nan 0.000 0.459 160 C N -0.791 118.545 119.300 0.060 0.000 3.311 160 C HA 0.705 5.162 4.460 -0.004 0.000 0.325 160 C C -0.792 174.391 174.990 0.323 0.000 1.352 160 C CA -0.913 58.240 59.018 0.226 0.000 1.308 160 C CB 1.531 29.354 27.740 0.138 0.000 1.619 160 C HN 1.002 nan 8.230 nan 0.000 0.469 161 E N 1.179 121.536 120.200 0.260 0.000 2.383 161 E HA 0.226 4.574 4.350 -0.004 0.000 0.264 161 E C 0.563 177.208 176.600 0.074 0.000 1.050 161 E CA 0.050 56.494 56.400 0.074 0.000 0.896 161 E CB 0.558 30.258 29.700 0.000 0.000 0.982 161 E HN 0.593 nan 8.360 nan 0.000 0.424 162 D N 2.179 122.597 120.400 0.029 0.000 2.254 162 D HA -0.270 4.367 4.640 -0.004 0.000 0.201 162 D C 1.508 177.838 176.300 0.049 0.000 0.998 162 D CA 1.576 55.599 54.000 0.040 0.000 0.885 162 D CB -0.234 40.572 40.800 0.011 0.000 0.915 162 D HN 0.523 nan 8.370 nan 0.000 0.460 163 A N 0.021 122.860 122.820 0.031 0.000 2.019 163 A HA -0.066 4.252 4.320 -0.004 0.000 0.219 163 A C 2.144 179.753 177.584 0.041 0.000 1.164 163 A CA 0.765 52.814 52.037 0.020 0.000 0.644 163 A CB -0.434 18.558 19.000 -0.013 0.000 0.805 163 A HN 0.277 nan 8.150 nan 0.000 0.449 164 L N -0.673 120.601 121.223 0.085 0.000 2.607 164 L HA 0.034 4.372 4.340 -0.004 0.000 0.228 164 L C 1.954 178.985 176.870 0.268 0.000 1.123 164 L CA -0.172 54.746 54.840 0.131 0.000 0.890 164 L CB 0.159 42.316 42.059 0.164 0.000 1.103 164 L HN 0.169 nan 8.230 nan 0.000 0.468 165 V N 1.399 121.443 119.914 0.216 0.000 2.287 165 V HA -0.183 3.935 4.120 -0.004 0.000 0.248 165 V C -0.049 176.165 176.094 0.200 0.000 1.053 165 V CA 2.188 64.619 62.300 0.218 0.000 1.027 165 V CB -1.523 30.380 31.823 0.133 0.000 0.646 165 V HN 0.393 nan 8.190 nan 0.000 0.447 166 P HA -0.207 nan 4.420 nan 0.000 0.218 166 P C 1.752 179.142 177.300 0.149 0.000 1.149 166 P CA 1.571 64.745 63.100 0.123 0.000 0.817 166 P CB -0.145 31.611 31.700 0.093 0.000 0.785 167 F N 0.598 120.549 119.950 0.003 0.000 2.075 167 F HA -0.199 4.326 4.527 -0.003 0.000 0.297 167 F C 2.290 178.125 175.800 0.059 0.000 1.113 167 F CA 1.562 59.535 58.000 -0.045 0.000 1.218 167 F CB -1.228 37.626 39.000 -0.243 0.000 0.984 167 F HN -0.243 nan 8.300 nan 0.000 0.472 168 Y N 0.642 121.033 120.300 0.152 0.000 2.421 168 Y HA -0.186 4.361 4.550 -0.005 0.000 0.292 168 Y C 2.452 178.491 175.900 0.231 0.000 1.136 168 Y CA 1.307 59.427 58.100 0.033 0.000 1.255 168 Y CB -0.654 37.682 38.460 -0.206 0.000 0.991 168 Y HN 0.251 nan 8.280 nan 0.000 0.552 169 Q N 0.004 119.948 119.800 0.239 0.000 2.224 169 Q HA -0.156 4.181 4.340 -0.004 0.000 0.203 169 Q C 1.891 177.918 176.000 0.044 0.000 0.970 169 Q CA 0.943 56.822 55.803 0.128 0.000 0.865 169 Q CB -0.177 28.592 28.738 0.052 0.000 0.922 169 Q HN 0.519 nan 8.270 nan 0.000 0.445 170 R N -0.401 120.069 120.500 -0.050 0.000 2.285 170 R HA -0.069 4.269 4.340 -0.004 0.000 0.213 170 R C 0.830 176.891 176.300 -0.399 0.000 1.068 170 R CA 0.819 56.753 56.100 -0.275 0.000 1.004 170 R CB 0.070 30.049 30.300 -0.537 0.000 0.873 170 R HN 0.234 nan 8.270 nan 0.000 0.467 171 F N -1.438 118.451 119.950 -0.102 0.000 2.678 171 F HA 0.325 4.849 4.527 -0.005 0.000 0.305 171 F C 1.491 177.217 175.800 -0.123 0.000 1.090 171 F CA 0.246 58.058 58.000 -0.313 0.000 1.272 171 F CB 1.243 39.941 39.000 -0.503 0.000 1.060 171 F HN 0.105 nan 8.300 nan 0.000 0.576 172 G N -0.081 108.794 108.800 0.126 0.000 2.179 172 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.220 172 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.220 172 G C 0.110 175.003 174.900 -0.012 0.000 0.990 172 G CA -0.761 44.369 45.100 0.048 0.000 0.646 172 G HN 0.137 nan 8.290 nan 0.000 0.517 173 F N 1.515 121.500 119.950 0.059 0.000 2.471 173 F HA 0.598 5.124 4.527 -0.002 0.000 0.353 173 F C 1.049 176.834 175.800 -0.025 0.000 1.113 173 F CA 0.132 58.202 58.000 0.117 0.000 1.262 173 F CB 0.696 39.767 39.000 0.118 0.000 1.146 173 F HN 0.119 nan 8.300 nan 0.000 0.578 174 H N 2.651 121.851 119.070 0.217 0.000 2.489 174 H HA 0.311 4.865 4.556 -0.003 0.000 0.343 174 H C -2.384 172.994 175.328 0.084 0.000 1.086 174 H CA -2.457 53.670 56.048 0.131 0.000 1.198 174 H CB 0.904 30.719 29.762 0.087 0.000 1.490 174 H HN 0.256 nan 8.280 nan 0.000 0.504 175 P HA 0.070 nan 4.420 nan 0.000 0.267 175 P C -0.313 177.001 177.300 0.023 0.000 1.209 175 P CA -0.080 63.062 63.100 0.070 0.000 0.763 175 P CB 0.756 32.497 31.700 0.068 0.000 0.816 176 A N 3.350 126.119 122.820 -0.086 0.000 2.713 176 A HA 0.574 4.891 4.320 -0.004 0.000 0.296 176 A C 0.956 178.509 177.584 -0.052 0.000 1.255 176 A CA 0.104 52.070 52.037 -0.119 0.000 0.955 176 A CB -0.907 17.833 19.000 -0.434 0.000 1.149 176 A HN 0.790 nan 8.150 nan 0.000 0.538 177 G N 0.173 108.965 108.800 -0.012 0.000 2.782 177 G HA2 -0.106 3.852 3.960 -0.004 0.000 0.228 177 G HA3 -0.106 3.852 3.960 -0.004 0.000 0.228 177 G C -2.955 171.953 174.900 0.013 0.000 1.372 177 G CA -0.655 44.451 45.100 0.010 0.000 0.862 177 G HN 0.265 nan 8.290 nan 0.000 0.547 178 P HA 0.316 nan 4.420 nan 0.000 0.261 178 P C 0.533 177.860 177.300 0.045 0.000 1.183 178 P CA 0.013 63.136 63.100 0.038 0.000 0.761 178 P CB 0.615 32.336 31.700 0.035 0.000 0.785 179 C N 3.927 123.267 119.300 0.067 0.000 2.593 179 C HA 0.441 4.898 4.460 -0.004 0.000 0.409 179 C C 1.924 176.956 174.990 0.070 0.000 1.304 179 C CA 0.250 59.304 59.018 0.059 0.000 2.007 179 C CB -0.664 27.117 27.740 0.068 0.000 2.614 179 C HN 0.761 nan 8.230 nan 0.000 0.585 180 A N 5.367 128.215 122.820 0.046 0.000 2.014 180 A HA 0.127 4.445 4.320 -0.004 0.000 0.218 180 A C 0.986 178.598 177.584 0.047 0.000 1.163 180 A CA 0.664 52.730 52.037 0.047 0.000 0.652 180 A CB -0.452 18.573 19.000 0.042 0.000 0.808 180 A HN 0.872 nan 8.150 nan 0.000 0.449 181 I N 1.280 121.864 120.570 0.023 0.000 2.683 181 I HA 0.056 4.224 4.170 -0.004 0.000 0.286 181 I C -0.526 175.657 176.117 0.109 0.000 1.175 181 I CA 0.037 61.345 61.300 0.013 0.000 1.429 181 I CB 0.785 38.732 38.000 -0.089 0.000 1.371 181 I HN -0.070 nan 8.210 nan 0.000 0.569 182 V N 7.372 127.348 119.914 0.103 0.000 2.547 182 V HA 0.438 4.556 4.120 -0.004 0.000 0.299 182 V C -0.051 176.142 176.094 0.166 0.000 1.040 182 V CA -0.588 61.801 62.300 0.148 0.000 0.913 182 V CB 1.976 33.850 31.823 0.086 0.000 0.992 182 V HN 0.439 nan 8.190 nan 0.000 0.449 183 V N 3.922 123.984 119.914 0.247 0.000 2.501 183 V HA 0.719 4.836 4.120 -0.004 0.000 0.277 183 V C 0.652 176.837 176.094 0.153 0.000 1.004 183 V CA 0.361 62.792 62.300 0.218 0.000 0.862 183 V CB 0.454 32.487 31.823 0.350 0.000 1.035 183 V HN 1.353 nan 8.190 nan 0.000 0.448 184 G N 4.715 113.569 108.800 0.090 0.000 2.550 184 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.277 184 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.277 184 G C 1.080 176.000 174.900 0.035 0.000 1.190 184 G CA 0.861 45.995 45.100 0.056 0.000 0.971 184 G HN 1.529 nan 8.290 nan 0.000 0.559 185 S N -0.061 115.645 115.700 0.010 0.000 2.558 185 S HA 0.437 4.904 4.470 -0.004 0.000 0.217 185 S C 1.202 175.766 174.600 -0.060 0.000 0.975 185 S CA 0.669 58.859 58.200 -0.016 0.000 0.912 185 S CB -0.074 63.114 63.200 -0.019 0.000 0.776 185 S HN 0.713 nan 8.310 nan 0.000 0.526 186 L N 3.074 124.246 121.223 -0.085 0.000 2.397 186 L HA 0.399 4.736 4.340 -0.004 0.000 0.271 186 L C 0.674 177.309 176.870 -0.392 0.000 1.148 186 L CA -0.287 54.389 54.840 -0.272 0.000 0.825 186 L CB 0.683 42.548 42.059 -0.324 0.000 1.117 186 L HN 0.262 nan 8.230 nan 0.000 0.456 187 T N -1.181 113.034 114.554 -0.564 0.000 2.924 187 T HA 0.792 5.140 4.350 -0.004 0.000 0.291 187 T C -0.678 173.594 174.700 -0.713 0.000 1.045 187 T CA -0.681 61.182 62.100 -0.395 0.000 1.015 187 T CB 1.694 70.473 68.868 -0.148 0.000 1.103 187 T HN 0.210 nan 8.240 nan 0.000 0.496 188 F N -0.795 119.152 119.950 -0.004 0.000 2.626 188 F HA 0.598 5.122 4.527 -0.004 0.000 0.311 188 F C 0.175 175.964 175.800 -0.018 0.000 1.088 188 F CA -1.072 56.922 58.000 -0.010 0.000 0.949 188 F CB 2.011 40.999 39.000 -0.021 0.000 1.322 188 F HN 0.549 nan 8.300 nan 0.000 0.461 189 T N 0.723 115.381 114.554 0.174 0.000 2.767 189 T HA 0.268 4.616 4.350 -0.004 0.000 0.288 189 T C -0.429 174.292 174.700 0.035 0.000 0.963 189 T CA -0.584 61.564 62.100 0.080 0.000 1.019 189 T CB 1.100 70.004 68.868 0.059 0.000 0.923 189 T HN 0.589 nan 8.240 nan 0.000 0.468 190 E N 3.318 123.510 120.200 -0.014 0.000 2.366 190 E HA 0.436 4.783 4.350 -0.004 0.000 0.266 190 E C -0.750 175.747 176.600 -0.170 0.000 1.051 190 E CA -0.286 56.059 56.400 -0.093 0.000 0.884 190 E CB 0.592 30.236 29.700 -0.093 0.000 1.006 190 E HN 0.511 nan 8.360 nan 0.000 0.417 191 M N 3.086 122.581 119.600 -0.176 0.000 2.378 191 M HA 0.316 4.793 4.480 -0.004 0.000 0.289 191 M C -1.423 175.005 176.300 0.214 0.000 1.136 191 M CA -0.847 54.417 55.300 -0.060 0.000 0.917 191 M CB 2.121 34.735 32.600 0.023 0.000 1.669 191 M HN 0.510 nan 8.290 nan 0.000 0.461 192 H N 0.427 119.703 119.070 0.344 0.000 2.572 192 H HA 0.542 5.095 4.556 -0.005 0.000 0.359 192 H C -1.193 174.154 175.328 0.031 0.000 1.134 192 H CA -1.187 54.994 56.048 0.221 0.000 1.187 192 H CB 2.199 32.019 29.762 0.096 0.000 1.597 192 H HN 0.773 nan 8.280 nan 0.000 0.524 193 C N 2.769 121.944 119.300 -0.208 0.000 2.346 193 C HA 0.422 4.879 4.460 -0.004 0.000 0.326 193 C C 0.587 175.444 174.990 -0.222 0.000 1.224 193 C CA -0.471 58.247 59.018 -0.499 0.000 1.408 193 C CB -0.165 26.648 27.740 -1.545 0.000 2.089 193 C HN 0.868 nan 8.230 nan 0.000 0.456 194 S N 5.575 121.212 115.700 -0.104 0.000 2.537 194 S HA 0.475 4.943 4.470 -0.004 0.000 0.286 194 S C -0.226 174.344 174.600 -0.049 0.000 1.299 194 S CA 0.106 58.265 58.200 -0.068 0.000 1.067 194 S CB 0.041 63.210 63.200 -0.052 0.000 0.864 194 S HN 0.731 nan 8.310 nan 0.000 0.494 195 L N 0.000 121.204 121.223 -0.032 0.000 2.949 195 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 195 L CA 0.000 54.841 54.840 0.002 0.000 0.813 195 L CB 0.000 42.061 42.059 0.003 0.000 0.961 195 L HN 0.000 nan 8.230 nan 0.000 0.502