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 2zou_1_A DATA FIRST_RESID 43 DATA SEQUENCE YcSRIXXXXX XXREGYTEFS LRVEGDPDFY KPGTSYRVTL SAAPPSYFRG DATA SEQUENCE FTLIALRENR EGDKEEDHAG TFQIIDEEET QFMSNcPVAV TESTPRRRTR DATA SEQUENCE IQVFWIAPPA GTGcVILKAS IVQKRIIYFQ DEGSLTKKLc EQ 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 43 Y HA 0.000 nan 4.550 nan 0.000 0.201 43 Y C 0.000 175.919 175.900 0.031 0.000 1.272 43 Y CA 0.000 58.110 58.100 0.017 0.000 1.940 43 Y CB 0.000 38.469 38.460 0.015 0.000 1.050 44 c N 4.322 122.695 118.600 -0.378 0.000 2.299 44 c HA 0.025 4.569 4.570 -0.043 0.000 0.261 44 c C -0.033 174.021 174.090 -0.059 0.000 0.903 44 c CA 1.007 57.163 56.329 -0.288 0.000 2.904 44 c CB -2.092 40.184 42.510 -0.390 0.000 1.688 44 c HN 1.096 nan 8.230 nan 0.000 0.349 45 S N 0.751 116.436 115.700 -0.024 0.000 2.745 45 S HA 0.867 5.312 4.470 -0.043 0.000 0.283 45 S C 0.341 174.978 174.600 0.061 0.000 1.170 45 S CA 0.713 58.936 58.200 0.037 0.000 1.119 45 S CB 1.945 65.167 63.200 0.038 0.000 1.035 45 S HN 2.498 nan 8.310 nan 0.000 0.483 46 R N 2.147 122.729 120.500 0.137 0.000 1.193 46 R HA -0.209 4.105 4.340 -0.043 0.000 0.018 46 R C 0.592 177.015 176.300 0.206 0.000 0.960 46 R CA 1.672 57.904 56.100 0.220 0.000 1.987 46 R CB -3.003 27.358 30.300 0.101 0.000 0.132 46 R HN 0.736 nan 8.270 nan 0.000 0.732 56 E N 0.268 120.448 120.200 -0.034 0.000 2.602 56 E HA 0.631 4.955 4.350 -0.043 0.000 0.255 56 E C 0.877 177.388 176.600 -0.149 0.000 1.268 56 E CA 0.151 56.502 56.400 -0.082 0.000 1.007 56 E CB 0.694 30.343 29.700 -0.085 0.000 1.208 56 E HN 0.533 nan 8.360 nan 0.000 0.584 57 G N -0.472 108.136 108.800 -0.320 0.000 2.593 57 G HA2 -0.266 3.668 3.960 -0.043 0.000 0.237 57 G HA3 -0.266 3.668 3.960 -0.043 0.000 0.237 57 G C -1.195 173.428 174.900 -0.462 0.000 1.312 57 G CA -0.231 44.445 45.100 -0.708 0.000 0.896 57 G HN 0.453 nan 8.290 nan 0.000 0.574 58 Y N 0.813 121.123 120.300 0.018 0.000 2.341 58 Y HA 0.656 5.180 4.550 -0.043 0.000 0.337 58 Y C 1.146 177.059 175.900 0.022 0.000 1.014 58 Y CA -0.294 57.816 58.100 0.017 0.000 1.111 58 Y CB 1.982 40.445 38.460 0.005 0.000 1.194 58 Y HN 0.915 nan 8.280 nan 0.000 0.462 59 T N -2.528 112.128 114.554 0.171 0.000 2.870 59 T HA 0.192 4.516 4.350 -0.043 0.000 0.277 59 T C 0.740 175.472 174.700 0.053 0.000 1.000 59 T CA -0.752 61.426 62.100 0.130 0.000 0.982 59 T CB 1.417 70.408 68.868 0.204 0.000 1.249 59 T HN 0.744 nan 8.240 nan 0.000 0.589 60 E N -0.149 119.993 120.200 -0.096 0.000 2.502 60 E HA 0.064 4.389 4.350 -0.043 0.000 0.194 60 E C -0.790 175.560 176.600 -0.417 0.000 1.062 60 E CA -0.021 56.209 56.400 -0.283 0.000 0.867 60 E CB -0.339 29.114 29.700 -0.411 0.000 0.888 60 E HN 0.593 nan 8.360 nan 0.000 0.510 61 F N 1.293 121.237 119.950 -0.010 0.000 2.420 61 F HA 0.365 4.865 4.527 -0.044 0.000 0.342 61 F C 0.390 176.164 175.800 -0.043 0.000 1.113 61 F CA -0.899 57.078 58.000 -0.038 0.000 1.059 61 F CB 1.998 40.938 39.000 -0.100 0.000 1.128 61 F HN -0.207 nan 8.300 nan 0.000 0.475 62 S N 3.805 119.572 115.700 0.112 0.000 2.532 62 S HA 0.668 5.112 4.470 -0.043 0.000 0.299 62 S C -1.495 173.114 174.600 0.016 0.000 1.105 62 S CA -0.580 57.653 58.200 0.054 0.000 1.018 62 S CB 0.960 64.183 63.200 0.038 0.000 1.021 62 S HN 0.559 nan 8.310 nan 0.000 0.483 63 L N 5.916 127.139 121.223 -0.000 0.000 2.272 63 L HA 0.669 4.983 4.340 -0.043 0.000 0.289 63 L C -0.304 176.561 176.870 -0.008 0.000 1.032 63 L CA 0.168 54.994 54.840 -0.023 0.000 0.810 63 L CB 0.737 42.776 42.059 -0.033 0.000 1.205 63 L HN 0.761 nan 8.230 nan 0.000 0.422 64 R N 3.148 123.647 120.500 -0.002 0.000 2.867 64 R HA 0.792 5.106 4.340 -0.043 0.000 0.268 64 R C -1.550 174.764 176.300 0.023 0.000 1.014 64 R CA -1.113 54.993 56.100 0.010 0.000 0.946 64 R CB 2.334 32.645 30.300 0.019 0.000 1.208 64 R HN 0.350 nan 8.270 nan 0.000 0.477 65 V N 1.677 121.611 119.914 0.033 0.000 2.409 65 V HA 0.185 4.279 4.120 -0.043 0.000 0.291 65 V C -0.066 176.086 176.094 0.098 0.000 1.020 65 V CA -0.800 61.548 62.300 0.080 0.000 0.848 65 V CB 1.532 33.387 31.823 0.053 0.000 0.990 65 V HN 0.669 nan 8.190 nan 0.000 0.430 66 E N 2.933 123.208 120.200 0.125 0.000 2.452 66 E HA 0.304 4.629 4.350 -0.043 0.000 0.261 66 E C 1.246 177.921 176.600 0.125 0.000 0.987 66 E CA 1.034 57.499 56.400 0.108 0.000 0.926 66 E CB 0.565 30.331 29.700 0.109 0.000 0.934 66 E HN 1.099 nan 8.360 nan 0.000 0.452 67 G N 3.607 112.457 108.800 0.084 0.000 2.176 67 G HA2 -0.296 3.638 3.960 -0.043 0.000 0.253 67 G HA3 -0.296 3.638 3.960 -0.043 0.000 0.253 67 G C -0.064 174.868 174.900 0.053 0.000 0.979 67 G CA -0.040 45.104 45.100 0.074 0.000 0.641 67 G HN 0.769 nan 8.290 nan 0.000 0.530 68 D N 0.318 120.747 120.400 0.048 0.000 2.735 68 D HA -0.123 4.492 4.640 -0.043 0.000 0.235 68 D C -1.322 174.971 176.300 -0.010 0.000 1.175 68 D CA 1.472 55.483 54.000 0.018 0.000 0.683 68 D CB -0.961 39.849 40.800 0.016 0.000 1.008 68 D HN 0.652 nan 8.370 nan 0.000 0.416 69 P HA 0.086 nan 4.420 nan 0.000 0.268 69 P C 0.559 177.774 177.300 -0.141 0.000 1.205 69 P CA -0.127 62.903 63.100 -0.116 0.000 0.771 69 P CB 0.947 32.576 31.700 -0.118 0.000 0.858 70 D N 1.018 121.289 120.400 -0.214 0.000 2.277 70 D HA 0.081 4.696 4.640 -0.043 0.000 0.208 70 D C 0.564 176.909 176.300 0.075 0.000 0.962 70 D CA 1.186 55.158 54.000 -0.047 0.000 0.865 70 D CB -0.115 40.725 40.800 0.067 0.000 0.939 70 D HN 0.476 nan 8.370 nan 0.000 0.510 71 F N -1.499 118.459 119.950 0.013 0.000 2.773 71 F HA 0.407 4.907 4.527 -0.045 0.000 0.314 71 F C -1.210 174.612 175.800 0.038 0.000 1.160 71 F CA -2.017 55.972 58.000 -0.018 0.000 0.920 71 F CB 0.454 39.414 39.000 -0.067 0.000 1.323 71 F HN -0.182 nan 8.300 nan 0.000 0.457 72 Y N -0.025 120.443 120.300 0.280 0.000 2.352 72 Y HA 0.798 5.320 4.550 -0.046 0.000 0.326 72 Y C -1.024 175.136 175.900 0.433 0.000 1.166 72 Y CA -1.305 56.938 58.100 0.240 0.000 1.182 72 Y CB 1.414 39.999 38.460 0.208 0.000 1.216 72 Y HN 0.581 nan 8.280 nan 0.000 0.474 73 K N 4.556 125.348 120.400 0.654 0.000 2.307 73 K HA 0.378 4.672 4.320 -0.043 0.000 0.263 73 K C -2.832 174.013 176.600 0.408 0.000 0.973 73 K CA -2.016 54.537 56.287 0.443 0.000 0.846 73 K CB 1.478 34.178 32.500 0.335 0.000 1.100 73 K HN 0.439 nan 8.250 nan 0.000 0.438 74 P HA -0.129 nan 4.420 nan 0.000 0.261 74 P C 0.742 178.086 177.300 0.072 0.000 1.173 74 P CA 1.219 64.438 63.100 0.198 0.000 0.760 74 P CB 0.494 32.283 31.700 0.148 0.000 0.783 75 G N 1.823 110.608 108.800 -0.025 0.000 2.225 75 G HA2 -0.241 3.693 3.960 -0.043 0.000 0.254 75 G HA3 -0.241 3.693 3.960 -0.043 0.000 0.254 75 G C 0.403 175.233 174.900 -0.117 0.000 0.988 75 G CA 0.185 45.237 45.100 -0.081 0.000 0.625 75 G HN 0.597 nan 8.290 nan 0.000 0.527 76 T N 1.322 115.821 114.554 -0.091 0.000 2.884 76 T HA 0.479 4.804 4.350 -0.043 0.000 0.298 76 T C 0.541 175.020 174.700 -0.368 0.000 0.998 76 T CA 0.861 62.816 62.100 -0.243 0.000 1.124 76 T CB 1.517 70.219 68.868 -0.278 0.000 0.931 76 T HN 0.588 nan 8.240 nan 0.000 0.531 77 S N 2.848 118.301 115.700 -0.411 0.000 2.489 77 S HA 0.435 4.880 4.470 -0.043 0.000 0.277 77 S C -1.179 173.217 174.600 -0.341 0.000 1.230 77 S CA -0.626 57.380 58.200 -0.323 0.000 1.053 77 S CB -0.101 62.838 63.200 -0.436 0.000 0.955 77 S HN 0.503 nan 8.310 nan 0.000 0.488 78 Y N 2.745 123.182 120.300 0.228 0.000 2.409 78 Y HA 0.480 5.014 4.550 -0.026 0.000 0.339 78 Y C 0.576 176.751 175.900 0.458 0.000 1.033 78 Y CA -0.941 57.354 58.100 0.324 0.000 1.094 78 Y CB 1.198 39.873 38.460 0.359 0.000 1.210 78 Y HN 0.559 nan 8.280 nan 0.000 0.456 79 R N 2.498 123.295 120.500 0.495 0.000 2.198 79 R HA 0.535 4.850 4.340 -0.043 0.000 0.339 79 R C -1.604 174.827 176.300 0.217 0.000 1.020 79 R CA -0.366 55.912 56.100 0.297 0.000 0.864 79 R CB 0.320 30.707 30.300 0.145 0.000 1.105 79 R HN 0.566 nan 8.270 nan 0.000 0.463 80 V N 4.317 124.355 119.914 0.206 0.000 2.465 80 V HA 0.299 4.393 4.120 -0.043 0.000 0.279 80 V C 0.363 176.484 176.094 0.046 0.000 1.045 80 V CA -0.416 61.971 62.300 0.146 0.000 0.938 80 V CB 1.496 33.446 31.823 0.212 0.000 0.986 80 V HN 0.918 nan 8.190 nan 0.000 0.467 81 T N 3.088 117.651 114.554 0.014 0.000 2.876 81 T HA 0.746 5.070 4.350 -0.043 0.000 0.289 81 T C -1.084 173.584 174.700 -0.053 0.000 1.014 81 T CA -0.752 61.333 62.100 -0.026 0.000 0.986 81 T CB 1.794 70.659 68.868 -0.006 0.000 1.021 81 T HN 0.381 nan 8.240 nan 0.000 0.458 82 L N 3.071 124.233 121.223 -0.101 0.000 2.349 82 L HA 0.768 5.082 4.340 -0.043 0.000 0.278 82 L C -0.385 176.485 176.870 0.001 0.000 0.996 82 L CA -0.072 54.679 54.840 -0.148 0.000 0.825 82 L CB 1.624 43.439 42.059 -0.407 0.000 1.243 82 L HN 1.099 nan 8.230 nan 0.000 0.412 83 S N 3.532 119.279 115.700 0.080 0.000 2.569 83 S HA 0.978 5.423 4.470 -0.043 0.000 0.280 83 S C -0.710 174.037 174.600 0.245 0.000 1.111 83 S CA -0.454 57.864 58.200 0.197 0.000 0.887 83 S CB 1.778 65.033 63.200 0.091 0.000 1.095 83 S HN 0.990 nan 8.310 nan 0.000 0.476 84 A N 1.328 124.308 122.820 0.267 0.000 2.304 84 A HA 0.858 5.152 4.320 -0.043 0.000 0.323 84 A C 0.346 177.881 177.584 -0.082 0.000 1.195 84 A CA -0.582 51.478 52.037 0.039 0.000 0.826 84 A CB 0.519 19.641 19.000 0.203 0.000 1.184 84 A HN 1.630 nan 8.150 nan 0.000 0.496 85 A N 4.430 127.128 122.820 -0.203 0.000 2.440 85 A HA 0.612 4.906 4.320 -0.043 0.000 0.251 85 A C -2.166 175.344 177.584 -0.123 0.000 1.089 85 A CA -1.242 50.714 52.037 -0.135 0.000 0.779 85 A CB -0.440 18.474 19.000 -0.143 0.000 1.022 85 A HN 0.644 nan 8.150 nan 0.000 0.492 86 P HA 0.126 nan 4.420 nan 0.000 0.267 86 P C -2.171 175.097 177.300 -0.052 0.000 1.200 86 P CA -0.668 62.408 63.100 -0.041 0.000 0.772 86 P CB 0.036 31.722 31.700 -0.024 0.000 0.855 87 P HA 0.147 nan 4.420 nan 0.000 0.254 87 P C -0.204 177.129 177.300 0.054 0.000 1.620 87 P CA -0.110 63.000 63.100 0.017 0.000 1.050 87 P CB 0.328 32.047 31.700 0.031 0.000 1.539 88 S N 0.857 116.531 115.700 -0.043 0.000 2.624 88 S HA 0.490 4.934 4.470 -0.043 0.000 0.263 88 S C -0.086 174.564 174.600 0.084 0.000 1.287 88 S CA 0.033 58.172 58.200 -0.102 0.000 0.990 88 S CB 0.092 63.077 63.200 -0.358 0.000 0.950 88 S HN 0.381 nan 8.310 nan 0.000 0.561 89 Y N -1.314 119.089 120.300 0.172 0.000 2.689 89 Y HA 0.753 5.277 4.550 -0.043 0.000 0.333 89 Y C -1.343 174.784 175.900 0.379 0.000 1.208 89 Y CA -2.075 56.116 58.100 0.153 0.000 1.055 89 Y CB 0.610 39.059 38.460 -0.020 0.000 1.304 89 Y HN 0.574 nan 8.280 nan 0.000 0.455 90 F N -0.978 119.186 119.950 0.356 0.000 2.563 90 F HA 0.782 5.283 4.527 -0.044 0.000 0.316 90 F C 0.198 176.141 175.800 0.238 0.000 1.076 90 F CA -1.376 56.724 58.000 0.166 0.000 0.921 90 F CB 2.267 41.245 39.000 -0.036 0.000 1.209 90 F HN 0.555 nan 8.300 nan 0.000 0.462 91 R N 1.040 121.726 120.500 0.310 0.000 2.290 91 R HA 0.459 4.773 4.340 -0.043 0.000 0.197 91 R C 0.177 176.590 176.300 0.188 0.000 0.913 91 R CA 0.211 56.426 56.100 0.192 0.000 1.040 91 R CB 0.874 31.263 30.300 0.149 0.000 0.992 91 R HN 0.972 nan 8.270 nan 0.000 0.500 92 G N 0.525 109.483 108.800 0.263 0.000 2.698 92 G HA2 0.503 4.438 3.960 -0.043 0.000 0.293 92 G HA3 0.503 4.438 3.960 -0.043 0.000 0.293 92 G C -1.383 173.626 174.900 0.180 0.000 1.437 92 G CA -0.699 44.477 45.100 0.128 0.000 0.852 92 G HN 0.108 nan 8.290 nan 0.000 0.499 93 F N -1.608 118.292 119.950 -0.082 0.000 2.713 93 F HA 0.863 5.364 4.527 -0.044 0.000 0.311 93 F C -0.731 174.948 175.800 -0.201 0.000 1.141 93 F CA -1.209 56.647 58.000 -0.241 0.000 0.939 93 F CB 1.671 40.462 39.000 -0.348 0.000 1.325 93 F HN 0.505 nan 8.300 nan 0.000 0.453 94 T N 2.830 117.332 114.554 -0.087 0.000 2.886 94 T HA 0.660 4.984 4.350 -0.043 0.000 0.292 94 T C -1.907 172.854 174.700 0.102 0.000 1.012 94 T CA -0.462 61.612 62.100 -0.044 0.000 0.982 94 T CB 1.763 70.610 68.868 -0.037 0.000 1.018 94 T HN 0.829 nan 8.240 nan 0.000 0.451 95 L N 5.220 126.505 121.223 0.102 0.000 2.409 95 L HA 0.842 5.156 4.340 -0.043 0.000 0.272 95 L C -1.212 175.671 176.870 0.021 0.000 0.980 95 L CA -0.689 54.188 54.840 0.061 0.000 0.826 95 L CB 1.041 43.048 42.059 -0.086 0.000 1.268 95 L HN 0.787 nan 8.230 nan 0.000 0.407 96 I N 1.671 122.347 120.570 0.175 0.000 3.042 96 I HA 1.006 5.151 4.170 -0.043 0.000 0.310 96 I C -1.010 175.299 176.117 0.320 0.000 1.117 96 I CA -1.048 60.426 61.300 0.291 0.000 1.003 96 I CB 2.363 40.465 38.000 0.170 0.000 1.228 96 I HN 0.745 nan 8.210 nan 0.000 0.443 97 A N 4.723 127.760 122.820 0.362 0.000 2.357 97 A HA 0.818 5.112 4.320 -0.043 0.000 0.295 97 A C -1.078 176.509 177.584 0.004 0.000 1.121 97 A CA -0.487 51.578 52.037 0.048 0.000 0.742 97 A CB 0.979 19.890 19.000 -0.148 0.000 1.181 97 A HN 0.689 nan 8.150 nan 0.000 0.454 98 L N 2.350 123.509 121.223 -0.108 0.000 2.346 98 L HA 0.546 4.860 4.340 -0.043 0.000 0.274 98 L C 0.410 177.231 176.870 -0.081 0.000 1.007 98 L CA -0.928 53.816 54.840 -0.161 0.000 0.818 98 L CB 1.933 43.853 42.059 -0.230 0.000 1.284 98 L HN 0.765 nan 8.230 nan 0.000 0.424 99 R N 1.436 121.906 120.500 -0.049 0.000 2.585 99 R HA 0.013 4.327 4.340 -0.043 0.000 0.275 99 R C 0.057 176.341 176.300 -0.028 0.000 1.018 99 R CA -0.077 56.019 56.100 -0.006 0.000 1.072 99 R CB 0.455 30.760 30.300 0.009 0.000 0.953 99 R HN 0.550 nan 8.270 nan 0.000 0.419 100 E N 2.261 122.458 120.200 -0.005 0.000 2.442 100 E HA -0.180 4.144 4.350 -0.043 0.000 0.262 100 E C -0.113 176.475 176.600 -0.019 0.000 1.004 100 E CA 0.187 56.578 56.400 -0.015 0.000 0.928 100 E CB 0.314 30.016 29.700 0.003 0.000 0.937 100 E HN 0.499 nan 8.360 nan 0.000 0.446 101 N N 1.856 120.539 118.700 -0.029 0.000 2.782 101 N HA -0.180 4.534 4.740 -0.043 0.000 0.251 101 N C -1.099 174.393 175.510 -0.031 0.000 1.101 101 N CA 0.884 53.918 53.050 -0.026 0.000 0.764 101 N CB -0.679 37.799 38.487 -0.014 0.000 1.122 101 N HN 0.461 nan 8.380 nan 0.000 0.561 102 R N 0.787 121.257 120.500 -0.049 0.000 2.664 102 R HA 0.290 4.604 4.340 -0.043 0.000 0.286 102 R C 1.246 177.497 176.300 -0.081 0.000 0.967 102 R CA -0.587 55.480 56.100 -0.055 0.000 0.933 102 R CB 1.270 31.533 30.300 -0.062 0.000 1.146 102 R HN 0.222 nan 8.270 nan 0.000 0.468 103 E N 0.602 120.765 120.200 -0.062 0.000 2.170 103 E HA -0.000 4.324 4.350 -0.043 0.000 0.191 103 E C 0.449 176.990 176.600 -0.098 0.000 0.981 103 E CA 0.970 57.330 56.400 -0.067 0.000 0.830 103 E CB 0.230 29.916 29.700 -0.024 0.000 0.775 103 E HN 0.973 nan 8.360 nan 0.000 0.470 104 G N 1.472 110.220 108.800 -0.087 0.000 2.179 104 G HA2 -0.226 3.708 3.960 -0.043 0.000 0.220 104 G HA3 -0.226 3.708 3.960 -0.043 0.000 0.220 104 G C 0.555 175.581 174.900 0.209 0.000 0.990 104 G CA 0.462 45.517 45.100 -0.075 0.000 0.646 104 G HN 0.475 nan 8.290 nan 0.000 0.517 105 D N 0.226 120.717 120.400 0.151 0.000 2.347 105 D HA 0.053 4.668 4.640 -0.043 0.000 0.215 105 D C 0.776 177.242 176.300 0.277 0.000 0.976 105 D CA 0.589 54.715 54.000 0.210 0.000 0.884 105 D CB 0.277 41.148 40.800 0.118 0.000 0.915 105 D HN 0.455 nan 8.370 nan 0.000 0.526 106 K N 0.588 121.122 120.400 0.223 0.000 2.207 106 K HA 0.160 4.455 4.320 -0.043 0.000 0.255 106 K C 0.795 177.535 176.600 0.234 0.000 0.941 106 K CA -0.597 55.770 56.287 0.134 0.000 0.825 106 K CB 2.662 35.196 32.500 0.057 0.000 1.119 106 K HN -0.173 nan 8.250 nan 0.000 0.430 107 E N 2.475 122.686 120.200 0.019 0.000 2.070 107 E HA -0.257 4.067 4.350 -0.043 0.000 0.197 107 E C 1.226 177.940 176.600 0.189 0.000 1.004 107 E CA 1.722 58.169 56.400 0.079 0.000 0.805 107 E CB 0.273 29.873 29.700 -0.167 0.000 0.744 107 E HN 0.634 nan 8.360 nan 0.000 0.451 108 E N 0.342 120.598 120.200 0.094 0.000 2.472 108 E HA -0.185 4.139 4.350 -0.043 0.000 0.200 108 E C 0.861 177.517 176.600 0.094 0.000 1.046 108 E CA 0.900 57.350 56.400 0.082 0.000 0.871 108 E CB -0.056 29.666 29.700 0.036 0.000 0.806 108 E HN 0.320 nan 8.360 nan 0.000 0.533 109 D N 0.873 121.341 120.400 0.114 0.000 2.224 109 D HA -0.045 4.569 4.640 -0.043 0.000 0.205 109 D C -0.050 176.214 176.300 -0.059 0.000 0.965 109 D CA 0.789 54.793 54.000 0.006 0.000 0.852 109 D CB -0.306 40.453 40.800 -0.069 0.000 0.947 109 D HN 0.383 nan 8.370 nan 0.000 0.494 110 H N -0.317 118.810 119.070 0.096 0.000 2.620 110 H HA 0.537 5.067 4.556 -0.044 0.000 0.313 110 H C -0.085 175.309 175.328 0.110 0.000 1.075 110 H CA -0.311 55.808 56.048 0.119 0.000 1.397 110 H CB 1.086 30.947 29.762 0.165 0.000 1.446 110 H HN -0.078 nan 8.280 nan 0.000 0.493 111 A N 2.979 125.919 122.820 0.201 0.000 2.337 111 A HA 0.705 4.999 4.320 -0.043 0.000 0.329 111 A C 0.630 178.361 177.584 0.244 0.000 1.146 111 A CA 0.004 52.145 52.037 0.173 0.000 0.800 111 A CB 0.504 19.596 19.000 0.153 0.000 1.220 111 A HN 1.047 nan 8.150 nan 0.000 0.472 112 G N 0.501 109.318 108.800 0.028 0.000 2.741 112 G HA2 0.120 4.054 3.960 -0.043 0.000 0.222 112 G HA3 0.120 4.054 3.960 -0.043 0.000 0.222 112 G C -0.228 174.550 174.900 -0.203 0.000 1.364 112 G CA -0.091 44.839 45.100 -0.283 0.000 0.866 112 G HN 1.531 nan 8.290 nan 0.000 0.555 113 T N 0.840 115.155 114.554 -0.398 0.000 2.937 113 T HA 0.558 4.882 4.350 -0.043 0.000 0.297 113 T C -0.390 174.271 174.700 -0.065 0.000 0.991 113 T CA -0.272 61.746 62.100 -0.137 0.000 0.990 113 T CB 0.841 69.648 68.868 -0.102 0.000 0.991 113 T HN 0.534 nan 8.240 nan 0.000 0.440 114 F N 2.406 122.577 119.950 0.368 0.000 2.418 114 F HA 0.445 4.946 4.527 -0.043 0.000 0.341 114 F C 0.923 177.004 175.800 0.468 0.000 1.120 114 F CA -0.429 57.853 58.000 0.471 0.000 1.232 114 F CB 0.838 40.162 39.000 0.540 0.000 1.175 114 F HN 0.358 nan 8.300 nan 0.000 0.569 115 Q N 3.187 123.352 119.800 0.608 0.000 2.292 115 Q HA 0.376 4.690 4.340 -0.043 0.000 0.270 115 Q C -1.205 175.014 176.000 0.366 0.000 1.024 115 Q CA -0.862 55.226 55.803 0.476 0.000 0.768 115 Q CB 1.360 30.337 28.738 0.398 0.000 1.250 115 Q HN 0.434 nan 8.270 nan 0.000 0.447 116 I N 5.620 126.340 120.570 0.249 0.000 2.618 116 I HA -0.051 4.093 4.170 -0.043 0.000 0.284 116 I C 1.096 177.282 176.117 0.115 0.000 1.146 116 I CA 0.768 62.123 61.300 0.092 0.000 1.425 116 I CB 0.431 38.454 38.000 0.038 0.000 1.383 116 I HN 0.847 nan 8.210 nan 0.000 0.562 117 I N 3.542 124.123 120.570 0.018 0.000 2.729 117 I HA 0.016 4.160 4.170 -0.043 0.000 0.256 117 I C 0.196 176.315 176.117 0.003 0.000 1.115 117 I CA 0.686 61.978 61.300 -0.013 0.000 1.446 117 I CB 0.196 38.078 38.000 -0.196 0.000 1.176 117 I HN 0.454 nan 8.210 nan 0.000 0.446 118 D N 1.501 121.893 120.400 -0.013 0.000 2.472 118 D HA 0.168 4.782 4.640 -0.043 0.000 0.234 118 D C 0.444 176.749 176.300 0.010 0.000 1.088 118 D CA -0.051 53.949 54.000 -0.001 0.000 0.882 118 D CB 1.648 42.442 40.800 -0.010 0.000 1.037 118 D HN 0.067 nan 8.370 nan 0.000 0.520 119 E N 0.708 120.919 120.200 0.019 0.000 2.204 119 E HA -0.149 4.176 4.350 -0.043 0.000 0.195 119 E C 1.297 177.906 176.600 0.015 0.000 0.990 119 E CA 0.973 57.385 56.400 0.020 0.000 0.821 119 E CB 0.277 29.997 29.700 0.032 0.000 0.750 119 E HN 0.337 nan 8.360 nan 0.000 0.477 120 E N 0.202 120.410 120.200 0.014 0.000 2.481 120 E HA -0.059 4.265 4.350 -0.043 0.000 0.195 120 E C 0.916 177.527 176.600 0.018 0.000 1.047 120 E CA 0.441 56.848 56.400 0.011 0.000 0.867 120 E CB 0.360 30.064 29.700 0.007 0.000 0.858 120 E HN 0.332 nan 8.360 nan 0.000 0.513 121 E N -0.099 120.120 120.200 0.032 0.000 2.399 121 E HA 0.040 4.364 4.350 -0.043 0.000 0.205 121 E C 0.955 177.632 176.600 0.129 0.000 0.906 121 E CA 0.509 56.953 56.400 0.072 0.000 0.998 121 E CB 0.710 30.449 29.700 0.065 0.000 1.002 121 E HN 0.157 nan 8.360 nan 0.000 0.501 122 T N -0.439 114.158 114.554 0.072 0.000 2.903 122 T HA 0.640 4.964 4.350 -0.043 0.000 0.299 122 T C -0.502 174.153 174.700 -0.075 0.000 1.093 122 T CA -0.869 61.261 62.100 0.051 0.000 1.002 122 T CB 2.656 71.567 68.868 0.072 0.000 1.127 122 T HN 0.040 nan 8.240 nan 0.000 0.488 123 Q N 0.747 120.447 119.800 -0.166 0.000 2.590 123 Q HA 0.641 4.955 4.340 -0.043 0.000 0.295 123 Q C -1.683 174.135 176.000 -0.304 0.000 0.973 123 Q CA -1.168 54.523 55.803 -0.187 0.000 0.768 123 Q CB 0.953 29.653 28.738 -0.063 0.000 1.479 123 Q HN 0.529 nan 8.270 nan 0.000 0.419 124 F N 1.143 121.087 119.950 -0.011 0.000 2.429 124 F HA 0.330 4.829 4.527 -0.047 0.000 0.348 124 F C 0.891 176.661 175.800 -0.051 0.000 1.109 124 F CA -0.475 57.510 58.000 -0.024 0.000 1.232 124 F CB 0.837 39.844 39.000 0.012 0.000 1.157 124 F HN 0.397 nan 8.300 nan 0.000 0.564 125 M N 2.225 121.892 119.600 0.112 0.000 2.260 125 M HA -0.069 4.386 4.480 -0.043 0.000 0.348 125 M C 1.405 177.723 176.300 0.030 0.000 1.342 125 M CA 0.318 55.629 55.300 0.018 0.000 1.040 125 M CB 0.669 33.259 32.600 -0.017 0.000 1.810 125 M HN 0.778 nan 8.290 nan 0.000 0.453 126 S N 2.371 118.075 115.700 0.007 0.000 2.370 126 S HA -0.152 4.292 4.470 -0.043 0.000 0.226 126 S C 1.046 175.644 174.600 -0.005 0.000 1.033 126 S CA 1.923 60.128 58.200 0.009 0.000 1.011 126 S CB -0.281 62.919 63.200 -0.000 0.000 0.852 126 S HN 0.789 nan 8.310 nan 0.000 0.457 127 N N -0.753 117.931 118.700 -0.027 0.000 2.234 127 N HA 0.208 4.922 4.740 -0.043 0.000 0.227 127 N C -0.542 174.893 175.510 -0.126 0.000 1.151 127 N CA -0.268 52.755 53.050 -0.046 0.000 0.865 127 N CB -0.082 38.387 38.487 -0.029 0.000 1.066 127 N HN 0.277 nan 8.380 nan 0.000 0.515 128 c N 1.871 120.389 118.600 -0.137 0.000 3.384 128 c HA 0.402 4.946 4.570 -0.043 0.000 0.294 128 c C -1.923 172.084 174.090 -0.138 0.000 1.062 128 c CA -1.186 54.983 56.329 -0.267 0.000 1.325 128 c CB 0.664 43.028 42.510 -0.243 0.000 1.793 128 c HN 0.180 nan 8.230 nan 0.000 0.563 129 P HA -0.064 nan 4.420 nan 0.000 0.230 129 P C 1.057 178.333 177.300 -0.040 0.000 1.158 129 P CA 1.420 64.499 63.100 -0.035 0.000 0.769 129 P CB -0.036 31.637 31.700 -0.046 0.000 0.807 130 V N -4.148 115.736 119.914 -0.050 0.000 3.649 130 V HA 0.472 4.566 4.120 -0.043 0.000 0.275 130 V C 0.996 177.243 176.094 0.255 0.000 1.281 130 V CA -0.034 62.294 62.300 0.048 0.000 1.143 130 V CB -1.019 30.672 31.823 -0.220 0.000 0.892 130 V HN 0.008 nan 8.190 nan 0.000 0.441 131 A N 0.489 123.417 122.820 0.181 0.000 2.305 131 A HA 0.773 5.067 4.320 -0.043 0.000 0.322 131 A C -0.343 177.285 177.584 0.074 0.000 1.187 131 A CA -0.462 51.652 52.037 0.128 0.000 0.825 131 A CB 1.478 20.514 19.000 0.060 0.000 1.164 131 A HN 0.235 nan 8.150 nan 0.000 0.498 132 V N 2.252 122.059 119.914 -0.179 0.000 2.509 132 V HA 0.646 4.741 4.120 -0.043 0.000 0.284 132 V C 0.477 176.438 176.094 -0.223 0.000 1.047 132 V CA 0.040 62.144 62.300 -0.327 0.000 0.952 132 V CB 1.205 32.728 31.823 -0.501 0.000 0.988 132 V HN 1.050 nan 8.190 nan 0.000 0.469 133 T N 2.253 116.605 114.554 -0.336 0.000 2.754 133 T HA 0.340 4.665 4.350 -0.043 0.000 0.296 133 T C -0.733 173.437 174.700 -0.883 0.000 1.205 133 T CA -0.738 60.959 62.100 -0.672 0.000 1.009 133 T CB 1.761 70.385 68.868 -0.407 0.000 1.368 133 T HN 0.832 nan 8.240 nan 0.000 0.509 134 E N 0.691 120.177 120.200 -1.189 0.000 2.383 134 E HA 0.252 4.577 4.350 -0.043 0.000 0.264 134 E C 0.142 176.600 176.600 -0.238 0.000 1.050 134 E CA -0.032 56.017 56.400 -0.585 0.000 0.896 134 E CB 0.969 30.455 29.700 -0.357 0.000 0.982 134 E HN 0.431 nan 8.360 nan 0.000 0.424 135 S N 1.387 117.036 115.700 -0.086 0.000 2.414 135 S HA 0.010 4.454 4.470 -0.043 0.000 0.227 135 S C 0.550 175.123 174.600 -0.045 0.000 1.022 135 S CA 1.197 59.364 58.200 -0.054 0.000 0.958 135 S CB -0.046 63.145 63.200 -0.015 0.000 0.797 135 S HN 0.838 nan 8.310 nan 0.000 0.493 136 T N -0.710 113.824 114.554 -0.033 0.000 2.894 136 T HA 0.420 4.744 4.350 -0.043 0.000 0.309 136 T C -3.253 171.434 174.700 -0.021 0.000 1.208 136 T CA -1.641 60.442 62.100 -0.028 0.000 1.016 136 T CB 2.033 70.891 68.868 -0.017 0.000 1.192 136 T HN -0.204 nan 8.240 nan 0.000 0.491 137 P HA 0.242 nan 4.420 nan 0.000 0.235 137 P C -0.160 177.139 177.300 -0.001 0.000 1.725 137 P CA -0.476 62.619 63.100 -0.008 0.000 0.894 137 P CB -0.139 31.552 31.700 -0.015 0.000 1.704 138 R N 0.610 121.105 120.500 -0.009 0.000 2.615 138 R HA 0.318 4.632 4.340 -0.043 0.000 0.270 138 R C 0.708 176.977 176.300 -0.051 0.000 1.081 138 R CA -0.698 55.380 56.100 -0.037 0.000 1.154 138 R CB 0.891 31.164 30.300 -0.045 0.000 1.063 138 R HN 0.174 nan 8.270 nan 0.000 0.519 139 R N 2.037 122.470 120.500 -0.112 0.000 2.449 139 R HA 0.095 4.410 4.340 -0.043 0.000 0.296 139 R C 0.089 176.270 176.300 -0.199 0.000 1.047 139 R CA 0.473 56.475 56.100 -0.164 0.000 1.018 139 R CB 0.452 30.502 30.300 -0.418 0.000 0.962 139 R HN 0.377 nan 8.270 nan 0.000 0.428 140 R N 0.143 120.451 120.500 -0.319 0.000 2.795 140 R HA 0.228 4.542 4.340 -0.043 0.000 0.275 140 R C 0.531 176.451 176.300 -0.632 0.000 0.981 140 R CA -0.556 55.254 56.100 -0.484 0.000 0.917 140 R CB 2.008 31.959 30.300 -0.582 0.000 1.202 140 R HN 0.697 nan 8.270 nan 0.000 0.469 141 T N -2.247 112.095 114.554 -0.354 0.000 2.985 141 T HA 0.239 4.564 4.350 -0.043 0.000 0.254 141 T C 0.550 175.263 174.700 0.022 0.000 1.021 141 T CA -0.177 61.842 62.100 -0.135 0.000 0.957 141 T CB 0.432 69.284 68.868 -0.027 0.000 1.047 141 T HN 0.478 nan 8.240 nan 0.000 0.511 142 R N 0.710 121.185 120.500 -0.041 0.000 2.561 142 R HA 0.582 4.896 4.340 -0.043 0.000 0.266 142 R C -2.007 174.316 176.300 0.037 0.000 1.091 142 R CA -0.901 55.251 56.100 0.086 0.000 0.927 142 R CB 1.432 31.748 30.300 0.027 0.000 1.240 142 R HN 0.350 nan 8.270 nan 0.000 0.449 143 I N -0.001 120.591 120.570 0.037 0.000 3.002 143 I HA 0.585 4.729 4.170 -0.043 0.000 0.310 143 I C -1.276 174.771 176.117 -0.118 0.000 1.087 143 I CA -0.625 60.614 61.300 -0.102 0.000 1.017 143 I CB 2.270 40.086 38.000 -0.308 0.000 1.226 143 I HN 0.698 nan 8.210 nan 0.000 0.443 144 Q N 2.257 121.990 119.800 -0.112 0.000 2.379 144 Q HA 0.914 5.228 4.340 -0.043 0.000 0.278 144 Q C -1.881 174.043 176.000 -0.126 0.000 1.068 144 Q CA -1.009 54.725 55.803 -0.114 0.000 0.816 144 Q CB 2.854 31.516 28.738 -0.126 0.000 1.387 144 Q HN 0.619 nan 8.270 nan 0.000 0.413 145 V N 1.142 120.996 119.914 -0.099 0.000 3.147 145 V HA 0.508 4.603 4.120 -0.043 0.000 0.306 145 V C -1.270 174.839 176.094 0.025 0.000 1.209 145 V CA -0.829 61.449 62.300 -0.038 0.000 1.023 145 V CB 2.113 33.983 31.823 0.078 0.000 1.059 145 V HN 0.727 nan 8.190 nan 0.000 0.435 146 F N 1.445 121.553 119.950 0.264 0.000 2.375 146 F HA 0.515 5.035 4.527 -0.011 0.000 0.333 146 F C -0.269 175.797 175.800 0.444 0.000 1.104 146 F CA -0.366 57.808 58.000 0.289 0.000 1.149 146 F CB 1.099 40.206 39.000 0.180 0.000 1.190 146 F HN 0.599 nan 8.300 nan 0.000 0.533 147 W N 5.715 127.256 121.300 0.402 0.000 2.619 147 W HA 0.670 5.310 4.660 -0.033 0.000 0.327 147 W C -1.655 174.938 176.519 0.124 0.000 1.027 147 W CA -1.056 56.355 57.345 0.111 0.000 1.233 147 W CB 0.883 30.327 29.460 -0.028 0.000 1.370 147 W HN 0.296 nan 8.180 nan 0.000 0.453 148 I N 6.593 126.828 120.570 -0.558 0.000 2.304 148 I HA 0.393 4.538 4.170 -0.043 0.000 0.291 148 I C 0.868 176.337 176.117 -1.079 0.000 1.018 148 I CA -0.809 60.152 61.300 -0.565 0.000 1.260 148 I CB 0.857 38.657 38.000 -0.333 0.000 1.390 148 I HN 0.586 nan 8.210 nan 0.000 0.475 149 A N 9.611 131.897 122.820 -0.889 0.000 2.445 149 A HA 0.461 4.755 4.320 -0.043 0.000 0.242 149 A C -2.206 175.018 177.584 -0.600 0.000 1.075 149 A CA -0.942 50.447 52.037 -1.079 0.000 0.777 149 A CB -0.343 18.472 19.000 -0.308 0.000 1.013 149 A HN 0.466 nan 8.150 nan 0.000 0.493 150 P HA 0.331 nan 4.420 nan 0.000 0.276 150 P C -2.742 174.549 177.300 -0.015 0.000 1.261 150 P CA -1.641 61.324 63.100 -0.225 0.000 0.800 150 P CB -0.478 31.131 31.700 -0.151 0.000 1.066 151 P HA 0.031 nan 4.420 nan 0.000 0.268 151 P C -0.224 177.153 177.300 0.129 0.000 1.208 151 P CA 0.316 63.452 63.100 0.061 0.000 0.777 151 P CB -0.058 31.660 31.700 0.030 0.000 0.875 152 A N 2.113 124.997 122.820 0.107 0.000 2.561 152 A HA 0.391 4.685 4.320 -0.043 0.000 0.234 152 A C 1.533 179.163 177.584 0.076 0.000 1.055 152 A CA 0.926 53.018 52.037 0.092 0.000 0.756 152 A CB -1.418 17.608 19.000 0.044 0.000 0.986 152 A HN 0.880 nan 8.150 nan 0.000 0.505 153 G N 1.280 110.124 108.800 0.073 0.000 2.194 153 G HA2 -0.261 3.674 3.960 -0.043 0.000 0.236 153 G HA3 -0.261 3.674 3.960 -0.043 0.000 0.236 153 G C 0.958 175.909 174.900 0.086 0.000 0.987 153 G CA 0.892 46.028 45.100 0.059 0.000 0.635 153 G HN 1.083 nan 8.290 nan 0.000 0.520 154 T N 0.840 115.478 114.554 0.141 0.000 2.915 154 T HA 0.373 4.697 4.350 -0.043 0.000 0.269 154 T C 1.998 176.799 174.700 0.167 0.000 1.071 154 T CA 2.180 64.371 62.100 0.152 0.000 1.132 154 T CB -0.435 68.537 68.868 0.174 0.000 0.878 154 T HN 2.237 nan 8.240 nan 0.000 0.479 155 G N 0.048 108.964 108.800 0.194 0.000 2.681 155 G HA2 -0.233 3.701 3.960 -0.043 0.000 0.220 155 G HA3 -0.233 3.701 3.960 -0.043 0.000 0.220 155 G C -0.041 175.001 174.900 0.237 0.000 1.353 155 G CA -0.684 44.505 45.100 0.149 0.000 0.872 155 G HN 0.506 nan 8.290 nan 0.000 0.557 156 c N -0.293 118.398 118.600 0.152 0.000 2.642 156 c HA 0.500 5.044 4.570 -0.043 0.000 0.420 156 c C 1.165 175.351 174.090 0.161 0.000 1.349 156 c CA -0.004 56.425 56.329 0.166 0.000 1.821 156 c CB -0.232 42.326 42.510 0.080 0.000 2.637 156 c HN 0.704 nan 8.230 nan 0.000 0.605 157 V N 5.518 125.539 119.914 0.179 0.000 2.555 157 V HA 0.496 4.590 4.120 -0.043 0.000 0.302 157 V C -0.122 175.937 176.094 -0.058 0.000 1.038 157 V CA -0.427 61.900 62.300 0.044 0.000 0.887 157 V CB 1.679 33.507 31.823 0.008 0.000 0.991 157 V HN 0.590 nan 8.190 nan 0.000 0.434 158 I N 5.442 125.952 120.570 -0.099 0.000 2.354 158 I HA 0.406 4.550 4.170 -0.043 0.000 0.286 158 I C -0.229 175.789 176.117 -0.166 0.000 1.007 158 I CA -0.375 60.855 61.300 -0.117 0.000 1.167 158 I CB 1.338 39.287 38.000 -0.084 0.000 1.320 158 I HN 0.387 nan 8.210 nan 0.000 0.458 159 L N 6.832 127.932 121.223 -0.205 0.000 2.290 159 L HA 0.410 4.724 4.340 -0.043 0.000 0.284 159 L C 0.212 177.047 176.870 -0.059 0.000 1.078 159 L CA -0.192 54.540 54.840 -0.180 0.000 0.815 159 L CB 0.626 42.529 42.059 -0.259 0.000 1.162 159 L HN 0.515 nan 8.230 nan 0.000 0.435 160 K N 2.498 122.910 120.400 0.020 0.000 2.498 160 K HA 0.818 5.112 4.320 -0.043 0.000 0.254 160 K C -1.269 175.500 176.600 0.281 0.000 0.933 160 K CA -0.534 55.827 56.287 0.124 0.000 0.806 160 K CB 2.633 35.185 32.500 0.087 0.000 1.301 160 K HN 0.640 nan 8.250 nan 0.000 0.432 161 A N 1.217 124.172 122.820 0.225 0.000 2.454 161 A HA 0.816 5.110 4.320 -0.043 0.000 0.302 161 A C -1.100 176.344 177.584 -0.233 0.000 1.079 161 A CA -0.671 51.409 52.037 0.072 0.000 0.731 161 A CB 1.738 20.690 19.000 -0.080 0.000 1.299 161 A HN 0.504 nan 8.150 nan 0.000 0.413 162 S N -0.156 115.213 115.700 -0.553 0.000 2.542 162 S HA 0.756 5.200 4.470 -0.043 0.000 0.293 162 S C -0.614 173.680 174.600 -0.509 0.000 1.089 162 S CA -0.372 57.404 58.200 -0.706 0.000 0.961 162 S CB 1.338 63.856 63.200 -1.136 0.000 1.062 162 S HN 1.233 nan 8.310 nan 0.000 0.483 163 I N -0.616 119.636 120.570 -0.531 0.000 3.042 163 I HA 0.912 5.057 4.170 -0.043 0.000 0.310 163 I C -1.023 174.837 176.117 -0.429 0.000 1.117 163 I CA -1.094 59.902 61.300 -0.506 0.000 1.003 163 I CB 1.720 39.226 38.000 -0.823 0.000 1.228 163 I HN 0.413 nan 8.210 nan 0.000 0.443 164 V N 3.393 123.145 119.914 -0.271 0.000 2.588 164 V HA 0.529 4.624 4.120 -0.043 0.000 0.304 164 V C -0.181 175.857 176.094 -0.092 0.000 1.042 164 V CA 0.027 62.210 62.300 -0.196 0.000 0.877 164 V CB 1.557 33.295 31.823 -0.142 0.000 0.996 164 V HN 1.086 nan 8.190 nan 0.000 0.425 165 Q N 4.259 123.996 119.800 -0.105 0.000 2.341 165 Q HA 0.402 4.716 4.340 -0.043 0.000 0.173 165 Q C 0.744 176.732 176.000 -0.020 0.000 0.659 165 Q CA -0.086 55.675 55.803 -0.071 0.000 0.776 165 Q CB 0.682 29.334 28.738 -0.144 0.000 1.108 165 Q HN 0.732 nan 8.270 nan 0.000 0.538 166 K N 0.136 120.512 120.400 -0.040 0.000 2.447 166 K HA 0.239 4.533 4.320 -0.043 0.000 0.205 166 K C -0.369 176.219 176.600 -0.020 0.000 1.059 166 K CA -0.100 56.185 56.287 -0.005 0.000 1.065 166 K CB 1.488 33.997 32.500 0.015 0.000 0.885 166 K HN 0.209 nan 8.250 nan 0.000 0.545 167 R N -0.294 120.177 120.500 -0.049 0.000 2.752 167 R HA 0.458 4.772 4.340 -0.043 0.000 0.271 167 R C -1.247 174.967 176.300 -0.142 0.000 1.026 167 R CA -0.819 55.244 56.100 -0.062 0.000 0.901 167 R CB 0.799 31.084 30.300 -0.025 0.000 1.243 167 R HN -0.154 nan 8.270 nan 0.000 0.463 168 I N 1.985 122.430 120.570 -0.208 0.000 2.365 168 I HA 0.315 4.460 4.170 -0.043 0.000 0.291 168 I C -0.025 175.835 176.117 -0.428 0.000 1.004 168 I CA -0.845 60.199 61.300 -0.427 0.000 1.311 168 I CB 1.437 38.995 38.000 -0.737 0.000 1.401 168 I HN 0.384 nan 8.210 nan 0.000 0.491 169 I N 6.766 127.075 120.570 -0.436 0.000 2.307 169 I HA 0.246 4.390 4.170 -0.043 0.000 0.289 169 I C -0.459 175.424 176.117 -0.391 0.000 1.021 169 I CA -0.524 60.598 61.300 -0.297 0.000 1.224 169 I CB 0.414 38.266 38.000 -0.246 0.000 1.376 169 I HN 0.416 nan 8.210 nan 0.000 0.470 170 Y N 5.086 125.285 120.300 -0.169 0.000 2.299 170 Y HA 0.223 4.747 4.550 -0.043 0.000 0.335 170 Y C 0.473 176.273 175.900 -0.166 0.000 1.287 170 Y CA -0.069 57.920 58.100 -0.185 0.000 1.424 170 Y CB 0.408 38.827 38.460 -0.069 0.000 1.326 170 Y HN 0.284 nan 8.280 nan 0.000 0.567 171 F N 1.549 121.567 119.950 0.114 0.000 2.602 171 F HA 0.066 4.567 4.527 -0.044 0.000 0.367 171 F C 0.385 176.208 175.800 0.038 0.000 1.126 171 F CA 0.166 58.191 58.000 0.042 0.000 1.321 171 F CB 0.203 39.222 39.000 0.032 0.000 1.094 171 F HN 0.288 nan 8.300 nan 0.000 0.594 172 Q N 1.754 121.682 119.800 0.213 0.000 2.423 172 Q HA 0.208 4.523 4.340 -0.043 0.000 0.278 172 Q C 0.116 176.151 176.000 0.058 0.000 1.097 172 Q CA -0.620 55.243 55.803 0.100 0.000 0.809 172 Q CB 1.901 30.667 28.738 0.047 0.000 1.391 172 Q HN 0.522 nan 8.270 nan 0.000 0.428 173 D N 0.813 121.225 120.400 0.020 0.000 2.183 173 D HA -0.029 4.586 4.640 -0.043 0.000 0.203 173 D C -0.311 175.978 176.300 -0.019 0.000 0.969 173 D CA 1.306 55.303 54.000 -0.005 0.000 0.842 173 D CB 0.672 41.464 40.800 -0.013 0.000 0.957 173 D HN 0.386 nan 8.370 nan 0.000 0.484 174 E N -1.459 118.722 120.200 -0.031 0.000 2.390 174 E HA 0.594 4.919 4.350 -0.043 0.000 0.277 174 E C -0.244 176.301 176.600 -0.091 0.000 0.939 174 E CA -0.777 55.587 56.400 -0.059 0.000 0.769 174 E CB 2.856 32.513 29.700 -0.071 0.000 1.251 174 E HN 0.082 nan 8.360 nan 0.000 0.450 175 G N 0.006 108.732 108.800 -0.123 0.000 2.362 175 G HA2 -0.049 3.886 3.960 -0.043 0.000 0.288 175 G HA3 -0.049 3.886 3.960 -0.043 0.000 0.288 175 G C 0.296 175.139 174.900 -0.095 0.000 1.305 175 G CA -0.095 44.901 45.100 -0.173 0.000 0.910 175 G HN 0.531 nan 8.290 nan 0.000 0.518 176 S N -1.006 114.662 115.700 -0.053 0.000 2.481 176 S HA 0.102 4.546 4.470 -0.043 0.000 0.231 176 S C 1.776 176.392 174.600 0.026 0.000 0.996 176 S CA 1.226 59.446 58.200 0.033 0.000 0.942 176 S CB -0.101 63.163 63.200 0.107 0.000 0.768 176 S HN 0.599 nan 8.310 nan 0.000 0.520 177 L N 1.656 122.885 121.223 0.010 0.000 2.791 177 L HA 0.333 4.648 4.340 -0.043 0.000 0.239 177 L C -0.393 176.482 176.870 0.008 0.000 1.203 177 L CA -0.049 54.790 54.840 -0.002 0.000 1.002 177 L CB 0.135 42.176 42.059 -0.029 0.000 1.295 177 L HN 0.229 nan 8.230 nan 0.000 0.504 178 T N -0.433 114.120 114.554 -0.002 0.000 2.921 178 T HA 0.432 4.757 4.350 -0.043 0.000 0.297 178 T C -0.822 173.862 174.700 -0.027 0.000 1.013 178 T CA -0.658 61.438 62.100 -0.007 0.000 0.990 178 T CB 2.671 71.537 68.868 -0.003 0.000 1.023 178 T HN -0.161 nan 8.240 nan 0.000 0.447 179 K N 2.247 122.619 120.400 -0.047 0.000 2.507 179 K HA 0.455 4.750 4.320 -0.043 0.000 0.251 179 K C -1.088 175.467 176.600 -0.076 0.000 0.943 179 K CA -0.757 55.496 56.287 -0.057 0.000 0.794 179 K CB 1.456 33.917 32.500 -0.066 0.000 1.188 179 K HN 0.449 nan 8.250 nan 0.000 0.428 180 K N 5.459 125.831 120.400 -0.047 0.000 2.211 180 K HA 0.420 4.714 4.320 -0.043 0.000 0.275 180 K C -1.116 175.478 176.600 -0.010 0.000 1.024 180 K CA -0.519 55.749 56.287 -0.031 0.000 0.887 180 K CB 0.601 33.095 32.500 -0.009 0.000 1.084 180 K HN 0.620 nan 8.250 nan 0.000 0.463 181 L N 4.894 126.129 121.223 0.020 0.000 2.381 181 L HA 0.433 4.748 4.340 -0.043 0.000 0.274 181 L C -0.750 176.269 176.870 0.249 0.000 0.988 181 L CA -0.994 53.916 54.840 0.118 0.000 0.824 181 L CB 1.833 43.968 42.059 0.126 0.000 1.263 181 L HN 0.790 nan 8.230 nan 0.000 0.410 182 c N 0.871 119.560 118.600 0.149 0.000 2.423 182 c HA 0.435 4.979 4.570 -0.043 0.000 0.378 182 c C 0.492 174.433 174.090 -0.248 0.000 1.244 182 c CA -0.819 55.537 56.329 0.044 0.000 1.978 182 c CB 1.550 44.073 42.510 0.021 0.000 2.252 182 c HN 0.718 nan 8.230 nan 0.000 0.526 183 E N 0.898 120.846 120.200 -0.420 0.000 2.371 183 E HA 0.464 4.788 4.350 -0.043 0.000 0.257 183 E C -0.376 176.029 176.600 -0.324 0.000 1.134 183 E CA 0.090 56.179 56.400 -0.517 0.000 0.919 183 E CB 0.474 29.941 29.700 -0.388 0.000 1.025 183 E HN 0.714 nan 8.360 nan 0.000 0.438 184 Q N 0.000 119.511 119.800 -0.481 0.000 2.315 184 Q HA 0.000 4.314 4.340 -0.043 0.000 0.214 184 Q CA 0.000 55.407 55.803 -0.660 0.000 1.022 184 Q CB 0.000 28.453 28.738 -0.475 0.000 1.108 184 Q HN 0.000 nan 8.270 nan 0.000 0.481