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 1j3q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKYKEPFGVK LDFETGIIEN AKKSVRRLSD MKGYFIDEEA WKKMVEEGDP DATA SEQUENCE VVYEVYAIEQ EEKEGDLNFA TTVLYPGKVG NEFFMTKGHY HSKIDRAEVY DATA SEQUENCE FALKGKGGML LQTPEGEARF IEMEPGTIVY VPPYWAHRTI NTGDKPFIFL DATA SEQUENCE ALYPADAGHD YGTIAEKGFS KIVVEENGKV VVKDNPK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.005 176.300 -0.492 0.000 1.140 1 M CA 0.000 55.137 55.300 -0.272 0.000 0.988 1 M CB 0.000 32.492 32.600 -0.180 0.000 1.302 2 K N 1.706 121.911 120.400 -0.326 0.000 2.262 2 K HA 0.483 4.804 4.320 0.002 0.000 0.282 2 K C -1.749 174.713 176.600 -0.231 0.000 1.066 2 K CA -0.335 55.779 56.287 -0.290 0.000 0.901 2 K CB 0.583 33.010 32.500 -0.122 0.000 1.089 2 K HN 0.535 nan 8.250 nan 0.000 0.476 3 Y N 2.276 122.585 120.300 0.015 0.000 2.314 3 Y HA 0.160 4.711 4.550 0.002 0.000 0.334 3 Y C 0.763 176.679 175.900 0.027 0.000 1.266 3 Y CA -0.313 57.798 58.100 0.018 0.000 1.391 3 Y CB 0.486 38.954 38.460 0.014 0.000 1.306 3 Y HN 0.323 nan 8.280 nan 0.000 0.558 4 K N 1.448 121.977 120.400 0.214 0.000 2.118 4 K HA 0.183 4.504 4.320 0.002 0.000 0.264 4 K C -0.405 176.282 176.600 0.146 0.000 1.000 4 K CA -0.811 55.566 56.287 0.149 0.000 0.929 4 K CB 0.684 33.264 32.500 0.134 0.000 1.021 4 K HN 0.535 nan 8.250 nan 0.000 0.463 5 E N 3.232 123.520 120.200 0.147 0.000 2.283 5 E HA 0.193 4.544 4.350 0.002 0.000 0.278 5 E C -1.954 174.745 176.600 0.166 0.000 1.027 5 E CA -1.743 54.740 56.400 0.139 0.000 0.843 5 E CB 0.651 30.430 29.700 0.131 0.000 1.062 5 E HN 0.433 nan 8.360 nan 0.000 0.401 6 P HA 0.320 nan 4.420 nan 0.000 0.274 6 P C -0.629 176.738 177.300 0.112 0.000 1.246 6 P CA -0.240 62.854 63.100 -0.010 0.000 0.795 6 P CB 0.387 32.053 31.700 -0.056 0.000 1.006 7 F N -2.896 117.069 119.950 0.023 0.000 2.693 7 F HA 0.710 5.238 4.527 0.002 0.000 0.309 7 F C -0.992 174.820 175.800 0.021 0.000 1.129 7 F CA -1.170 56.846 58.000 0.026 0.000 0.948 7 F CB 0.974 39.997 39.000 0.039 0.000 1.315 7 F HN 0.459 nan 8.300 nan 0.000 0.447 8 G N 0.797 109.784 108.800 0.311 0.000 2.513 8 G HA2 0.698 4.659 3.960 0.002 0.000 0.317 8 G HA3 0.698 4.659 3.960 0.002 0.000 0.317 8 G C -1.673 173.379 174.900 0.254 0.000 1.277 8 G CA -0.832 44.382 45.100 0.190 0.000 0.955 8 G HN 1.490 nan 8.290 nan 0.000 0.484 9 V N -0.838 119.207 119.914 0.218 0.000 2.876 9 V HA 0.803 4.924 4.120 0.002 0.000 0.312 9 V C -0.569 175.565 176.094 0.067 0.000 1.085 9 V CA -1.602 60.794 62.300 0.160 0.000 0.945 9 V CB 1.829 33.793 31.823 0.234 0.000 1.017 9 V HN 0.698 nan 8.190 nan 0.000 0.428 10 K N 3.068 123.480 120.400 0.019 0.000 2.205 10 K HA 0.661 4.982 4.320 0.002 0.000 0.279 10 K C -1.036 175.516 176.600 -0.080 0.000 1.027 10 K CA -0.419 55.847 56.287 -0.035 0.000 0.932 10 K CB 1.254 33.733 32.500 -0.034 0.000 1.032 10 K HN 0.945 nan 8.250 nan 0.000 0.466 11 L N 3.383 124.507 121.223 -0.165 0.000 2.333 11 L HA 0.409 4.750 4.340 0.002 0.000 0.280 11 L C -1.049 175.613 176.870 -0.347 0.000 1.004 11 L CA -0.638 54.057 54.840 -0.243 0.000 0.820 11 L CB 1.514 43.396 42.059 -0.294 0.000 1.247 11 L HN 0.711 nan 8.230 nan 0.000 0.416 12 D N 3.951 124.205 120.400 -0.243 0.000 2.339 12 D HA 0.074 4.716 4.640 0.002 0.000 0.241 12 D C 0.849 177.066 176.300 -0.137 0.000 1.183 12 D CA -0.048 53.856 54.000 -0.158 0.000 0.859 12 D CB 0.782 41.527 40.800 -0.093 0.000 1.067 12 D HN 0.438 nan 8.370 nan 0.000 0.484 13 F N 1.862 121.798 119.950 -0.022 0.000 2.250 13 F HA -0.127 4.401 4.527 0.002 0.000 0.301 13 F C 2.266 178.049 175.800 -0.029 0.000 1.077 13 F CA 0.825 58.808 58.000 -0.028 0.000 1.348 13 F CB 0.115 39.103 39.000 -0.020 0.000 1.040 13 F HN 0.407 nan 8.300 nan 0.000 0.509 14 E N -0.749 119.542 120.200 0.152 0.000 2.190 14 E HA -0.049 4.303 4.350 0.002 0.000 0.191 14 E C 2.263 178.890 176.600 0.046 0.000 0.978 14 E CA 1.627 58.080 56.400 0.088 0.000 0.839 14 E CB -0.460 29.284 29.700 0.073 0.000 0.787 14 E HN 0.462 nan 8.360 nan 0.000 0.473 15 T N -4.166 110.397 114.554 0.016 0.000 2.990 15 T HA 0.308 4.659 4.350 0.002 0.000 0.249 15 T C 1.569 176.253 174.700 -0.026 0.000 1.039 15 T CA 0.752 62.852 62.100 -0.001 0.000 1.036 15 T CB 0.709 69.566 68.868 -0.019 0.000 0.994 15 T HN 0.173 nan 8.240 nan 0.000 0.489 16 G N 1.828 110.592 108.800 -0.059 0.000 2.184 16 G HA2 -0.220 3.742 3.960 0.002 0.000 0.264 16 G HA3 -0.220 3.742 3.960 0.002 0.000 0.264 16 G C 0.080 174.897 174.900 -0.139 0.000 0.975 16 G CA 0.171 45.227 45.100 -0.073 0.000 0.642 16 G HN 0.681 nan 8.290 nan 0.000 0.536 17 I N 1.347 121.747 120.570 -0.283 0.000 2.496 17 I HA 0.326 4.497 4.170 0.002 0.000 0.285 17 I C 0.816 176.698 176.117 -0.391 0.000 1.080 17 I CA -0.100 60.819 61.300 -0.635 0.000 1.404 17 I CB 0.762 38.403 38.000 -0.598 0.000 1.403 17 I HN 0.002 nan 8.210 nan 0.000 0.539 18 I N 6.030 126.375 120.570 -0.376 0.000 2.354 18 I HA 0.171 4.342 4.170 0.002 0.000 0.292 18 I C 0.336 176.382 176.117 -0.119 0.000 0.989 18 I CA -0.743 60.479 61.300 -0.129 0.000 1.188 18 I CB 1.423 39.451 38.000 0.047 0.000 1.342 18 I HN 0.643 nan 8.210 nan 0.000 0.457 19 E N 5.320 125.476 120.200 -0.073 0.000 2.413 19 E HA 0.085 4.437 4.350 0.002 0.000 0.263 19 E C -0.107 176.470 176.600 -0.038 0.000 1.015 19 E CA -0.300 56.065 56.400 -0.059 0.000 0.916 19 E CB 0.294 29.970 29.700 -0.041 0.000 0.947 19 E HN 0.646 nan 8.360 nan 0.000 0.440 20 N N -0.349 118.321 118.700 -0.049 0.000 2.936 20 N HA -0.225 4.516 4.740 0.002 0.000 0.236 20 N C -0.682 174.796 175.510 -0.053 0.000 0.930 20 N CA 1.331 54.343 53.050 -0.063 0.000 0.966 20 N CB -1.391 37.030 38.487 -0.111 0.000 1.090 20 N HN 0.756 nan 8.380 nan 0.000 0.592 21 A N 0.443 123.256 122.820 -0.013 0.000 2.332 21 A HA 0.414 4.735 4.320 0.002 0.000 0.258 21 A C 0.625 178.245 177.584 0.060 0.000 1.087 21 A CA -0.156 51.893 52.037 0.019 0.000 0.802 21 A CB 0.496 19.548 19.000 0.087 0.000 1.042 21 A HN 0.236 nan 8.150 nan 0.000 0.489 22 K N 1.145 121.568 120.400 0.037 0.000 2.258 22 K HA 0.242 4.563 4.320 0.002 0.000 0.284 22 K C -0.304 176.323 176.600 0.045 0.000 1.051 22 K CA -0.286 56.018 56.287 0.029 0.000 0.923 22 K CB 0.491 32.986 32.500 -0.008 0.000 1.046 22 K HN 0.649 nan 8.250 nan 0.000 0.474 23 K N 2.350 122.771 120.400 0.035 0.000 2.156 23 K HA 0.231 4.552 4.320 0.002 0.000 0.271 23 K C -1.219 175.297 176.600 -0.141 0.000 0.995 23 K CA -0.474 55.759 56.287 -0.090 0.000 0.890 23 K CB 1.308 33.810 32.500 0.003 0.000 1.073 23 K HN 0.536 nan 8.250 nan 0.000 0.454 24 S N 1.876 117.439 115.700 -0.229 0.000 2.536 24 S HA 0.487 4.958 4.470 0.002 0.000 0.287 24 S C -1.349 173.104 174.600 -0.245 0.000 1.101 24 S CA -0.805 57.279 58.200 -0.193 0.000 0.950 24 S CB 1.934 65.038 63.200 -0.161 0.000 1.056 24 S HN 0.378 nan 8.310 nan 0.000 0.481 25 V N 2.817 122.598 119.914 -0.222 0.000 2.540 25 V HA 0.595 4.716 4.120 0.002 0.000 0.302 25 V C -0.630 175.282 176.094 -0.302 0.000 1.035 25 V CA -0.853 61.303 62.300 -0.239 0.000 0.873 25 V CB 1.784 33.514 31.823 -0.154 0.000 0.992 25 V HN 0.695 nan 8.190 nan 0.000 0.428 26 R N 3.125 123.359 120.500 -0.443 0.000 2.337 26 R HA 0.596 4.937 4.340 0.002 0.000 0.319 26 R C -0.220 175.903 176.300 -0.294 0.000 0.954 26 R CA -0.350 55.463 56.100 -0.479 0.000 0.840 26 R CB 1.338 31.065 30.300 -0.955 0.000 1.164 26 R HN 0.670 nan 8.270 nan 0.000 0.472 27 R N 1.730 122.121 120.500 -0.182 0.000 2.607 27 R HA 0.237 4.578 4.340 0.002 0.000 0.261 27 R C 0.923 177.176 176.300 -0.078 0.000 1.051 27 R CA -0.882 55.143 56.100 -0.126 0.000 1.110 27 R CB 0.594 30.828 30.300 -0.111 0.000 1.158 27 R HN 0.305 nan 8.270 nan 0.000 0.543 28 L N 1.239 122.404 121.223 -0.097 0.000 2.129 28 L HA -0.200 4.141 4.340 0.002 0.000 0.212 28 L C 1.987 178.948 176.870 0.151 0.000 1.087 28 L CA 2.058 56.883 54.840 -0.025 0.000 0.757 28 L CB -0.583 41.324 42.059 -0.254 0.000 0.896 28 L HN 0.801 nan 8.230 nan 0.000 0.434 29 S N -2.345 113.357 115.700 0.004 0.000 2.474 29 S HA -0.098 4.373 4.470 0.002 0.000 0.235 29 S C 1.363 176.090 174.600 0.212 0.000 0.997 29 S CA 0.903 59.175 58.200 0.120 0.000 0.949 29 S CB -0.484 62.703 63.200 -0.022 0.000 0.766 29 S HN 0.494 nan 8.310 nan 0.000 0.517 30 D N 1.004 121.463 120.400 0.098 0.000 2.339 30 D HA 0.211 4.852 4.640 0.002 0.000 0.217 30 D C 0.380 176.675 176.300 -0.009 0.000 1.050 30 D CA 0.456 54.464 54.000 0.013 0.000 0.856 30 D CB 0.114 40.853 40.800 -0.102 0.000 0.922 30 D HN 0.508 nan 8.370 nan 0.000 0.518 31 M N 0.750 120.435 119.600 0.142 0.000 3.036 31 M HA 0.133 4.614 4.480 0.002 0.000 0.323 31 M C 0.042 176.477 176.300 0.225 0.000 1.248 31 M CA -0.368 54.949 55.300 0.028 0.000 0.819 31 M CB 1.133 33.775 32.600 0.069 0.000 1.361 31 M HN -0.327 nan 8.290 nan 0.000 0.510 32 K N 0.801 121.291 120.400 0.150 0.000 2.416 32 K HA 0.282 4.603 4.320 0.002 0.000 0.283 32 K C 1.106 177.566 176.600 -0.234 0.000 1.037 32 K CA 1.069 57.149 56.287 -0.345 0.000 0.995 32 K CB 0.419 32.844 32.500 -0.125 0.000 0.938 32 K HN 0.622 nan 8.250 nan 0.000 0.475 33 G N 3.478 111.972 108.800 -0.510 0.000 2.143 33 G HA2 -0.278 3.683 3.960 0.002 0.000 0.248 33 G HA3 -0.278 3.683 3.960 0.002 0.000 0.248 33 G C 0.152 174.925 174.900 -0.212 0.000 0.991 33 G CA 0.450 45.377 45.100 -0.288 0.000 0.689 33 G HN 0.727 nan 8.290 nan 0.000 0.522 34 Y N -0.962 119.182 120.300 -0.260 0.000 2.436 34 Y HA 0.492 5.043 4.550 0.002 0.000 0.288 34 Y C 1.508 177.189 175.900 -0.365 0.000 1.112 34 Y CA 0.058 57.993 58.100 -0.273 0.000 1.220 34 Y CB 0.218 38.485 38.460 -0.321 0.000 1.073 34 Y HN 0.249 nan 8.280 nan 0.000 0.552 35 F N -0.996 118.986 119.950 0.054 0.000 2.399 35 F HA 0.214 4.743 4.527 0.002 0.000 0.328 35 F C 1.187 176.998 175.800 0.017 0.000 1.084 35 F CA -0.773 57.273 58.000 0.075 0.000 1.053 35 F CB 0.817 39.907 39.000 0.150 0.000 1.209 35 F HN -0.230 nan 8.300 nan 0.000 0.502 36 I N 0.703 121.406 120.570 0.222 0.000 2.286 36 I HA -0.130 4.041 4.170 0.002 0.000 0.245 36 I C 1.020 177.208 176.117 0.119 0.000 1.104 36 I CA 1.346 62.717 61.300 0.119 0.000 1.397 36 I CB -0.342 37.712 38.000 0.091 0.000 1.072 36 I HN 0.427 nan 8.210 nan 0.000 0.417 37 D N 1.206 121.704 120.400 0.164 0.000 2.517 37 D HA -0.027 4.614 4.640 0.002 0.000 0.220 37 D C 1.311 177.720 176.300 0.181 0.000 1.158 37 D CA 0.067 54.149 54.000 0.136 0.000 0.992 37 D CB 0.277 41.146 40.800 0.116 0.000 1.058 37 D HN 0.589 nan 8.370 nan 0.000 0.516 38 E N 1.578 121.864 120.200 0.144 0.000 2.338 38 E HA -0.160 4.191 4.350 0.002 0.000 0.197 38 E C 0.828 177.582 176.600 0.256 0.000 1.007 38 E CA 0.722 57.228 56.400 0.177 0.000 0.849 38 E CB 0.218 29.955 29.700 0.062 0.000 0.774 38 E HN 0.240 nan 8.360 nan 0.000 0.506 39 E N 0.910 121.214 120.200 0.173 0.000 2.086 39 E HA -0.003 4.348 4.350 0.002 0.000 0.190 39 E C 2.112 178.794 176.600 0.137 0.000 0.975 39 E CA 1.051 57.537 56.400 0.144 0.000 0.813 39 E CB -0.119 29.634 29.700 0.088 0.000 0.768 39 E HN 0.412 nan 8.360 nan 0.000 0.457 40 A N 0.492 123.390 122.820 0.130 0.000 1.933 40 A HA -0.172 4.149 4.320 0.002 0.000 0.218 40 A C 2.021 179.666 177.584 0.102 0.000 1.175 40 A CA 1.296 53.385 52.037 0.087 0.000 0.628 40 A CB -0.972 18.070 19.000 0.069 0.000 0.814 40 A HN 0.412 nan 8.150 nan 0.000 0.444 41 W N 0.996 122.288 121.300 -0.013 0.000 2.354 41 W HA -0.215 4.446 4.660 0.002 0.000 0.315 41 W C 2.266 178.781 176.519 -0.006 0.000 1.206 41 W CA 2.325 59.654 57.345 -0.026 0.000 1.290 41 W CB -0.136 29.353 29.460 0.048 0.000 1.152 41 W HN 0.287 nan 8.180 nan 0.000 0.489 42 K N 0.927 121.458 120.400 0.219 0.000 2.032 42 K HA -0.304 4.017 4.320 0.002 0.000 0.209 42 K C 2.247 178.764 176.600 -0.137 0.000 1.048 42 K CA 2.171 58.455 56.287 -0.006 0.000 0.927 42 K CB -0.568 32.044 32.500 0.187 0.000 0.712 42 K HN 0.172 nan 8.250 nan 0.000 0.441 43 K N 0.339 120.705 120.400 -0.056 0.000 2.057 43 K HA -0.137 4.184 4.320 0.002 0.000 0.207 43 K C 2.099 178.627 176.600 -0.119 0.000 1.049 43 K CA 1.790 58.038 56.287 -0.067 0.000 0.931 43 K CB -0.064 32.422 32.500 -0.024 0.000 0.714 43 K HN 0.208 nan 8.250 nan 0.000 0.440 44 M N 0.273 119.778 119.600 -0.159 0.000 2.319 44 M HA -0.121 4.361 4.480 0.002 0.000 0.265 44 M C 2.008 178.158 176.300 -0.251 0.000 1.068 44 M CA 0.857 56.054 55.300 -0.172 0.000 1.118 44 M CB 0.145 32.654 32.600 -0.152 0.000 1.395 44 M HN -0.003 nan 8.290 nan 0.000 0.435 45 V N 0.340 120.011 119.914 -0.406 0.000 2.323 45 V HA -0.220 3.901 4.120 0.002 0.000 0.244 45 V C 2.033 177.976 176.094 -0.251 0.000 1.041 45 V CA 1.789 63.833 62.300 -0.427 0.000 1.025 45 V CB -0.628 30.777 31.823 -0.697 0.000 0.656 45 V HN 0.457 nan 8.190 nan 0.000 0.451 46 E N -0.069 120.008 120.200 -0.205 0.000 2.110 46 E HA -0.240 4.111 4.350 0.002 0.000 0.193 46 E C 2.140 178.681 176.600 -0.099 0.000 0.988 46 E CA 1.312 57.636 56.400 -0.125 0.000 0.804 46 E CB -0.101 29.545 29.700 -0.091 0.000 0.745 46 E HN 0.671 nan 8.360 nan 0.000 0.458 47 E N -1.114 119.025 120.200 -0.101 0.000 2.418 47 E HA -0.057 4.294 4.350 0.002 0.000 0.197 47 E C 1.267 177.823 176.600 -0.074 0.000 1.026 47 E CA 0.590 56.945 56.400 -0.075 0.000 0.862 47 E CB 0.421 30.082 29.700 -0.066 0.000 0.799 47 E HN 0.353 nan 8.360 nan 0.000 0.518 48 G N 0.683 109.426 108.800 -0.095 0.000 3.990 48 G HA2 -0.156 3.805 3.960 0.002 0.000 0.213 48 G HA3 -0.156 3.805 3.960 0.002 0.000 0.213 48 G C -0.283 174.554 174.900 -0.105 0.000 0.849 48 G CA -0.218 44.831 45.100 -0.085 0.000 0.857 48 G HN 0.191 nan 8.290 nan 0.000 0.484 49 D N 1.523 121.836 120.400 -0.145 0.000 2.803 49 D HA -0.101 4.540 4.640 0.002 0.000 0.233 49 D C -1.324 174.899 176.300 -0.128 0.000 1.182 49 D CA 0.900 54.796 54.000 -0.173 0.000 0.726 49 D CB -0.303 40.398 40.800 -0.166 0.000 0.987 49 D HN 0.492 nan 8.370 nan 0.000 0.412 50 P HA 0.053 nan 4.420 nan 0.000 0.270 50 P C 0.019 177.267 177.300 -0.087 0.000 1.223 50 P CA -0.526 62.535 63.100 -0.064 0.000 0.785 50 P CB 0.788 32.507 31.700 0.031 0.000 0.923 51 V N 2.582 122.437 119.914 -0.099 0.000 2.555 51 V HA -0.033 4.088 4.120 0.002 0.000 0.286 51 V C 1.789 177.903 176.094 0.033 0.000 1.044 51 V CA 0.153 62.402 62.300 -0.085 0.000 1.026 51 V CB 1.076 32.818 31.823 -0.136 0.000 0.981 51 V HN 0.356 nan 8.190 nan 0.000 0.480 52 V N 5.012 124.945 119.914 0.032 0.000 2.426 52 V HA 0.102 4.223 4.120 0.002 0.000 0.242 52 V C 0.239 176.652 176.094 0.532 0.000 1.036 52 V CA 1.134 63.517 62.300 0.139 0.000 1.044 52 V CB -0.460 31.399 31.823 0.060 0.000 0.688 52 V HN 0.937 nan 8.190 nan 0.000 0.462 53 Y N -1.747 118.669 120.300 0.194 0.000 2.592 53 Y HA 0.766 5.317 4.550 0.001 0.000 0.334 53 Y C -1.024 174.921 175.900 0.074 0.000 1.136 53 Y CA -1.466 56.737 58.100 0.172 0.000 1.042 53 Y CB 0.987 39.508 38.460 0.101 0.000 1.325 53 Y HN 0.042 nan 8.280 nan 0.000 0.457 54 E N 1.602 121.867 120.200 0.109 0.000 2.244 54 E HA 0.729 5.080 4.350 0.002 0.000 0.266 54 E C -1.556 174.925 176.600 -0.199 0.000 0.914 54 E CA -1.397 54.925 56.400 -0.130 0.000 0.794 54 E CB 3.216 32.839 29.700 -0.129 0.000 1.210 54 E HN 0.485 nan 8.360 nan 0.000 0.414 55 V N 2.550 122.259 119.914 -0.341 0.000 2.588 55 V HA 0.291 4.412 4.120 0.002 0.000 0.304 55 V C -1.527 174.317 176.094 -0.416 0.000 1.042 55 V CA -0.839 61.315 62.300 -0.243 0.000 0.877 55 V CB 1.037 32.842 31.823 -0.030 0.000 0.996 55 V HN 0.594 nan 8.190 nan 0.000 0.425 56 Y N 3.087 123.392 120.300 0.008 0.000 2.464 56 Y HA 0.762 5.313 4.550 0.001 0.000 0.326 56 Y C 0.417 176.315 175.900 -0.003 0.000 0.969 56 Y CA -0.470 57.628 58.100 -0.003 0.000 1.270 56 Y CB 1.756 40.211 38.460 -0.008 0.000 1.103 56 Y HN 0.731 nan 8.280 nan 0.000 0.491 57 A N 4.086 126.956 122.820 0.083 0.000 2.355 57 A HA 0.879 5.200 4.320 0.002 0.000 0.324 57 A C -0.949 176.557 177.584 -0.129 0.000 1.117 57 A CA -0.750 51.284 52.037 -0.006 0.000 0.785 57 A CB 0.954 19.986 19.000 0.053 0.000 1.254 57 A HN 0.720 nan 8.150 nan 0.000 0.453 58 I N 2.092 122.441 120.570 -0.368 0.000 2.466 58 I HA 0.277 4.448 4.170 0.002 0.000 0.279 58 I C -0.608 175.256 176.117 -0.422 0.000 1.033 58 I CA 0.046 61.077 61.300 -0.448 0.000 1.123 58 I CB 1.465 39.032 38.000 -0.721 0.000 1.237 58 I HN 0.746 nan 8.210 nan 0.000 0.460 59 E N 5.702 125.792 120.200 -0.184 0.000 2.244 59 E HA 0.501 4.852 4.350 0.002 0.000 0.266 59 E C -0.957 175.618 176.600 -0.041 0.000 0.914 59 E CA -0.982 55.353 56.400 -0.108 0.000 0.794 59 E CB 2.348 32.039 29.700 -0.014 0.000 1.210 59 E HN 0.366 nan 8.360 nan 0.000 0.414 60 Q N 0.856 120.645 119.800 -0.018 0.000 2.427 60 Q HA 0.308 4.649 4.340 0.002 0.000 0.232 60 Q C -0.306 175.707 176.000 0.022 0.000 1.018 60 Q CA -0.610 55.205 55.803 0.019 0.000 0.965 60 Q CB 0.586 29.344 28.738 0.033 0.000 1.232 60 Q HN 0.474 nan 8.270 nan 0.000 0.510 61 E N 0.989 121.206 120.200 0.029 0.000 2.408 61 E HA 0.004 4.355 4.350 0.002 0.000 0.259 61 E C -0.515 176.103 176.600 0.030 0.000 1.110 61 E CA 0.084 56.502 56.400 0.029 0.000 0.929 61 E CB 0.416 30.133 29.700 0.029 0.000 0.971 61 E HN 0.277 nan 8.360 nan 0.000 0.438 62 E N 2.169 122.389 120.200 0.034 0.000 1.999 62 E HA 0.014 4.365 4.350 0.002 0.000 0.296 62 E C -0.504 176.112 176.600 0.026 0.000 1.187 62 E CA 0.070 56.491 56.400 0.034 0.000 1.229 62 E CB 0.132 29.858 29.700 0.043 0.000 1.131 62 E HN 0.067 nan 8.360 nan 0.000 0.478 63 K N 1.535 121.948 120.400 0.022 0.000 2.259 63 K HA 0.162 4.483 4.320 0.002 0.000 0.249 63 K C -0.534 176.075 176.600 0.015 0.000 0.942 63 K CA -0.716 55.583 56.287 0.020 0.000 0.816 63 K CB 1.208 33.722 32.500 0.023 0.000 1.155 63 K HN 0.054 nan 8.250 nan 0.000 0.428 64 E N 1.423 121.631 120.200 0.014 0.000 2.481 64 E HA 0.108 4.459 4.350 0.002 0.000 0.263 64 E C 0.397 177.003 176.600 0.009 0.000 0.992 64 E CA 1.623 58.029 56.400 0.010 0.000 0.938 64 E CB 0.143 29.850 29.700 0.012 0.000 0.933 64 E HN 0.810 nan 8.360 nan 0.000 0.453 65 G N 3.448 112.251 108.800 0.005 0.000 2.212 65 G HA2 -0.270 3.691 3.960 0.002 0.000 0.266 65 G HA3 -0.270 3.691 3.960 0.002 0.000 0.266 65 G C 0.226 175.125 174.900 -0.002 0.000 0.978 65 G CA 0.418 45.519 45.100 0.003 0.000 0.632 65 G HN 0.657 nan 8.290 nan 0.000 0.537 66 D N -0.206 120.193 120.400 -0.002 0.000 2.432 66 D HA 0.743 5.384 4.640 0.002 0.000 0.258 66 D C 0.546 176.833 176.300 -0.022 0.000 1.146 66 D CA -0.247 53.750 54.000 -0.004 0.000 1.015 66 D CB 0.885 41.689 40.800 0.007 0.000 1.107 66 D HN 0.241 nan 8.370 nan 0.000 0.529 67 L N 1.599 122.807 121.223 -0.026 0.000 2.388 67 L HA 0.449 4.790 4.340 0.002 0.000 0.264 67 L C -0.428 176.391 176.870 -0.085 0.000 0.998 67 L CA -0.988 53.817 54.840 -0.059 0.000 0.817 67 L CB 2.067 44.109 42.059 -0.027 0.000 1.338 67 L HN 0.235 nan 8.230 nan 0.000 0.414 68 N N 1.237 119.765 118.700 -0.286 0.000 2.381 68 N HA 0.777 5.518 4.740 0.002 0.000 0.294 68 N C -1.263 174.000 175.510 -0.413 0.000 1.216 68 N CA -0.342 52.440 53.050 -0.447 0.000 0.803 68 N CB 2.299 40.321 38.487 -0.776 0.000 1.372 68 N HN 0.439 nan 8.380 nan 0.000 0.500 69 F N -1.884 117.882 119.950 -0.306 0.000 2.668 69 F HA 0.920 5.448 4.527 0.001 0.000 0.309 69 F C -1.276 174.568 175.800 0.073 0.000 1.117 69 F CA -1.214 56.722 58.000 -0.107 0.000 0.951 69 F CB 1.218 40.190 39.000 -0.047 0.000 1.323 69 F HN 0.545 nan 8.300 nan 0.000 0.451 70 A N 0.962 123.978 122.820 0.326 0.000 2.594 70 A HA 0.704 5.025 4.320 0.002 0.000 0.296 70 A C -0.856 176.854 177.584 0.210 0.000 1.056 70 A CA -0.327 51.853 52.037 0.238 0.000 0.693 70 A CB 1.046 20.192 19.000 0.242 0.000 1.278 70 A HN 1.321 nan 8.150 nan 0.000 0.408 71 T N -0.512 114.139 114.554 0.163 0.000 2.943 71 T HA 0.815 5.166 4.350 0.002 0.000 0.284 71 T C -0.100 174.560 174.700 -0.067 0.000 1.015 71 T CA -0.509 61.616 62.100 0.042 0.000 1.042 71 T CB 1.603 70.511 68.868 0.067 0.000 1.055 71 T HN 0.713 nan 8.240 nan 0.000 0.500 72 T N 1.271 115.579 114.554 -0.410 0.000 2.886 72 T HA 0.535 4.886 4.350 0.002 0.000 0.292 72 T C -0.830 173.513 174.700 -0.595 0.000 1.012 72 T CA -0.620 61.180 62.100 -0.501 0.000 0.982 72 T CB 1.571 70.000 68.868 -0.733 0.000 1.018 72 T HN 0.579 nan 8.240 nan 0.000 0.451 73 V N 4.226 123.962 119.914 -0.296 0.000 2.304 73 V HA 0.389 4.510 4.120 0.002 0.000 0.278 73 V C -0.654 175.278 176.094 -0.269 0.000 1.018 73 V CA -0.706 61.403 62.300 -0.318 0.000 0.814 73 V CB 1.073 32.739 31.823 -0.261 0.000 1.021 73 V HN 0.642 nan 8.190 nan 0.000 0.440 74 L N 7.032 128.151 121.223 -0.174 0.000 2.259 74 L HA 0.534 4.875 4.340 0.002 0.000 0.288 74 L C -0.425 176.524 176.870 0.131 0.000 1.051 74 L CA -0.106 54.799 54.840 0.109 0.000 0.824 74 L CB 0.210 42.426 42.059 0.263 0.000 1.206 74 L HN 0.484 nan 8.230 nan 0.000 0.429 75 Y N 6.282 126.787 120.300 0.342 0.000 2.457 75 Y HA 0.269 4.820 4.550 0.001 0.000 0.341 75 Y C -1.711 174.399 175.900 0.351 0.000 1.240 75 Y CA -1.401 56.893 58.100 0.323 0.000 1.437 75 Y CB -0.158 38.492 38.460 0.318 0.000 1.328 75 Y HN 0.529 nan 8.280 nan 0.000 0.588 76 P HA 0.408 nan 4.420 nan 0.000 0.275 76 P C -0.174 176.927 177.300 -0.332 0.000 1.228 76 P CA 0.041 63.185 63.100 0.074 0.000 0.786 76 P CB 1.647 33.389 31.700 0.069 0.000 0.927 77 G N 0.992 109.428 108.800 -0.607 0.000 2.352 77 G HA2 0.323 4.284 3.960 0.002 0.000 0.302 77 G HA3 0.323 4.284 3.960 0.002 0.000 0.302 77 G C -2.039 172.339 174.900 -0.870 0.000 1.370 77 G CA -0.764 43.605 45.100 -1.218 0.000 0.918 77 G HN 0.486 nan 8.290 nan 0.000 0.610 78 K N -0.817 119.273 120.400 -0.517 0.000 2.502 78 K HA 0.601 4.922 4.320 0.002 0.000 0.257 78 K C -1.183 175.449 176.600 0.052 0.000 0.938 78 K CA -0.900 55.340 56.287 -0.078 0.000 0.819 78 K CB 3.170 35.575 32.500 -0.158 0.000 1.333 78 K HN 0.330 nan 8.250 nan 0.000 0.434 79 V N 3.044 122.981 119.914 0.040 0.000 2.259 79 V HA 0.344 4.465 4.120 0.002 0.000 0.267 79 V C 0.829 176.922 176.094 -0.002 0.000 1.051 79 V CA 0.580 62.836 62.300 -0.073 0.000 0.830 79 V CB -0.234 31.309 31.823 -0.467 0.000 1.080 79 V HN 1.148 nan 8.190 nan 0.000 0.467 80 G N 5.812 114.606 108.800 -0.010 0.000 2.652 80 G HA2 -0.335 3.626 3.960 0.002 0.000 0.278 80 G HA3 -0.335 3.626 3.960 0.002 0.000 0.278 80 G C 0.490 175.354 174.900 -0.060 0.000 1.263 80 G CA 0.673 45.766 45.100 -0.012 0.000 0.966 80 G HN 1.012 nan 8.290 nan 0.000 0.544 81 N N 1.207 119.864 118.700 -0.072 0.000 2.184 81 N HA 0.298 5.040 4.740 0.002 0.000 0.206 81 N C 0.320 175.671 175.510 -0.265 0.000 1.151 81 N CA 0.971 53.919 53.050 -0.170 0.000 0.878 81 N CB 0.743 39.153 38.487 -0.128 0.000 1.014 81 N HN 0.843 nan 8.380 nan 0.000 0.512 82 E N 0.646 120.785 120.200 -0.102 0.000 2.167 82 E HA 0.180 4.531 4.350 0.002 0.000 0.284 82 E C -0.874 175.788 176.600 0.103 0.000 1.016 82 E CA -0.771 55.634 56.400 0.007 0.000 0.817 82 E CB 0.485 30.336 29.700 0.253 0.000 1.080 82 E HN 0.006 nan 8.360 nan 0.000 0.397 83 F N 3.289 123.375 119.950 0.227 0.000 2.553 83 F HA 0.059 4.586 4.527 0.000 0.000 0.356 83 F C 0.751 176.859 175.800 0.513 0.000 1.142 83 F CA -0.064 58.092 58.000 0.259 0.000 1.322 83 F CB 0.163 39.258 39.000 0.159 0.000 1.126 83 F HN 0.438 nan 8.300 nan 0.000 0.599 84 F N 3.795 124.030 119.950 0.475 0.000 2.602 84 F HA 0.191 4.720 4.527 0.004 0.000 0.367 84 F C 0.559 176.604 175.800 0.407 0.000 1.126 84 F CA -0.589 57.685 58.000 0.456 0.000 1.321 84 F CB -0.024 39.190 39.000 0.357 0.000 1.094 84 F HN 0.329 nan 8.300 nan 0.000 0.594 85 M N 0.653 120.553 119.600 0.501 0.000 2.721 85 M HA 0.507 4.988 4.480 0.002 0.000 0.271 85 M C -0.692 175.632 176.300 0.039 0.000 1.259 85 M CA -1.008 54.431 55.300 0.231 0.000 0.835 85 M CB 2.043 34.731 32.600 0.146 0.000 1.689 85 M HN 0.463 nan 8.290 nan 0.000 0.470 86 T N -1.420 113.047 114.554 -0.144 0.000 2.816 86 T HA 0.413 4.765 4.350 0.002 0.000 0.282 86 T C 0.646 175.325 174.700 -0.036 0.000 0.993 86 T CA -0.520 61.343 62.100 -0.395 0.000 0.994 86 T CB 1.397 70.050 68.868 -0.359 0.000 1.025 86 T HN 0.839 nan 8.240 nan 0.000 0.529 87 K N 0.647 121.112 120.400 0.107 0.000 2.057 87 K HA 0.237 4.558 4.320 0.002 0.000 0.207 87 K C 1.201 178.066 176.600 0.443 0.000 1.049 87 K CA 0.969 57.359 56.287 0.172 0.000 0.931 87 K CB -0.831 31.706 32.500 0.062 0.000 0.714 87 K HN 1.093 nan 8.250 nan 0.000 0.440 88 G N 1.873 110.913 108.800 0.402 0.000 2.721 88 G HA2 -0.153 3.808 3.960 0.002 0.000 0.686 88 G HA3 -0.153 3.808 3.960 0.002 0.000 0.686 88 G C -0.903 174.190 174.900 0.322 0.000 1.236 88 G CA -0.256 45.039 45.100 0.324 0.000 0.786 88 G HN 0.520 nan 8.290 nan 0.000 0.616 89 H N -0.945 118.037 119.070 -0.146 0.000 2.950 89 H HA 0.590 5.147 4.556 0.002 0.000 0.307 89 H C -1.605 173.441 175.328 -0.470 0.000 1.403 89 H CA -0.969 54.910 56.048 -0.282 0.000 1.145 89 H CB 0.613 30.104 29.762 -0.452 0.000 1.844 89 H HN 0.667 nan 8.280 nan 0.000 0.515 90 Y N -0.138 120.066 120.300 -0.160 0.000 2.568 90 Y HA 0.356 4.907 4.550 0.002 0.000 0.327 90 Y C 0.641 176.485 175.900 -0.093 0.000 1.163 90 Y CA -0.437 57.542 58.100 -0.201 0.000 1.219 90 Y CB 1.181 39.576 38.460 -0.109 0.000 1.308 90 Y HN 0.579 nan 8.280 nan 0.000 0.503 91 H N -1.107 118.090 119.070 0.213 0.000 2.482 91 H HA 0.124 4.681 4.556 0.002 0.000 0.344 91 H C 0.868 176.224 175.328 0.046 0.000 1.151 91 H CA 0.108 56.206 56.048 0.085 0.000 1.300 91 H CB 1.751 31.540 29.762 0.045 0.000 1.494 91 H HN 0.681 nan 8.280 nan 0.000 0.542 92 S N 1.578 117.363 115.700 0.143 0.000 2.359 92 S HA -0.115 4.356 4.470 0.002 0.000 0.224 92 S C 0.559 175.193 174.600 0.057 0.000 1.035 92 S CA 1.186 59.434 58.200 0.079 0.000 1.018 92 S CB 0.008 63.247 63.200 0.065 0.000 0.876 92 S HN 0.485 nan 8.310 nan 0.000 0.448 93 K N 1.678 122.111 120.400 0.054 0.000 2.206 93 K HA 0.270 4.591 4.320 0.002 0.000 0.268 93 K C 0.557 177.171 176.600 0.023 0.000 1.111 93 K CA -0.147 56.150 56.287 0.017 0.000 0.955 93 K CB 0.498 32.998 32.500 -0.001 0.000 1.406 93 K HN 0.361 nan 8.250 nan 0.000 0.427 94 I N 2.167 122.732 120.570 -0.008 0.000 2.623 94 I HA -0.275 3.896 4.170 0.002 0.000 0.261 94 I C 1.238 177.196 176.117 -0.264 0.000 1.204 94 I CA 1.542 62.813 61.300 -0.047 0.000 1.444 94 I CB 0.165 38.131 38.000 -0.058 0.000 1.094 94 I HN 0.564 nan 8.210 nan 0.000 0.451 95 D N -0.401 119.778 120.400 -0.367 0.000 2.336 95 D HA -0.008 4.633 4.640 0.002 0.000 0.228 95 D C 0.529 176.729 176.300 -0.168 0.000 1.120 95 D CA -0.147 53.528 54.000 -0.542 0.000 0.839 95 D CB -0.153 40.358 40.800 -0.481 0.000 0.932 95 D HN 0.054 nan 8.370 nan 0.000 0.509 96 R N 0.535 121.016 120.500 -0.031 0.000 2.404 96 R HA 0.727 5.068 4.340 0.002 0.000 0.291 96 R C 0.136 176.505 176.300 0.115 0.000 1.025 96 R CA -0.372 55.724 56.100 -0.007 0.000 0.991 96 R CB 1.276 31.489 30.300 -0.144 0.000 1.053 96 R HN 0.163 nan 8.270 nan 0.000 0.479 97 A N 1.396 124.261 122.820 0.075 0.000 2.298 97 A HA 0.691 5.012 4.320 0.002 0.000 0.302 97 A C -0.756 176.906 177.584 0.130 0.000 1.177 97 A CA -0.213 51.879 52.037 0.091 0.000 0.912 97 A CB 0.768 19.798 19.000 0.050 0.000 1.331 97 A HN 0.669 nan 8.150 nan 0.000 0.504 98 E N -1.658 118.593 120.200 0.084 0.000 2.390 98 E HA 0.547 4.899 4.350 0.002 0.000 0.280 98 E C -2.188 174.489 176.600 0.128 0.000 0.992 98 E CA -0.525 55.966 56.400 0.151 0.000 0.790 98 E CB 2.208 32.040 29.700 0.219 0.000 1.248 98 E HN 0.434 nan 8.360 nan 0.000 0.447 99 V N 3.258 123.281 119.914 0.182 0.000 2.588 99 V HA 0.451 4.572 4.120 0.002 0.000 0.304 99 V C -1.234 174.992 176.094 0.218 0.000 1.042 99 V CA -0.590 61.837 62.300 0.211 0.000 0.877 99 V CB 1.358 33.282 31.823 0.167 0.000 0.996 99 V HN 0.615 nan 8.190 nan 0.000 0.425 100 Y N 3.840 124.179 120.300 0.065 0.000 2.446 100 Y HA 0.669 5.220 4.550 0.001 0.000 0.338 100 Y C -0.622 175.411 175.900 0.221 0.000 1.055 100 Y CA -0.736 57.427 58.100 0.105 0.000 1.101 100 Y CB 2.284 40.704 38.460 -0.066 0.000 1.221 100 Y HN 0.594 nan 8.280 nan 0.000 0.460 101 F N 2.790 122.858 119.950 0.196 0.000 2.553 101 F HA 0.720 5.249 4.527 0.003 0.000 0.335 101 F C -0.666 175.251 175.800 0.195 0.000 1.148 101 F CA -1.646 56.448 58.000 0.157 0.000 0.963 101 F CB 0.502 39.573 39.000 0.118 0.000 1.217 101 F HN 0.518 nan 8.300 nan 0.000 0.441 102 A N 6.675 129.539 122.820 0.073 0.000 2.409 102 A HA 0.529 4.850 4.320 0.002 0.000 0.262 102 A C 0.099 177.523 177.584 -0.266 0.000 1.113 102 A CA -0.174 51.868 52.037 0.009 0.000 0.790 102 A CB 0.331 19.444 19.000 0.189 0.000 1.046 102 A HN 0.963 nan 8.150 nan 0.000 0.496 103 L N 0.950 122.091 121.223 -0.136 0.000 2.547 103 L HA 0.367 4.708 4.340 0.002 0.000 0.218 103 L C 0.900 177.770 176.870 -0.000 0.000 1.048 103 L CA 0.516 55.274 54.840 -0.137 0.000 0.859 103 L CB 0.121 42.146 42.059 -0.057 0.000 1.128 103 L HN 0.713 nan 8.230 nan 0.000 0.483 104 K N -0.324 120.122 120.400 0.076 0.000 2.546 104 K HA 0.512 4.833 4.320 0.002 0.000 0.264 104 K C -0.489 176.259 176.600 0.247 0.000 0.937 104 K CA 0.129 56.486 56.287 0.116 0.000 0.833 104 K CB 2.247 34.795 32.500 0.080 0.000 1.378 104 K HN 0.068 nan 8.250 nan 0.000 0.432 105 G N 2.353 111.263 108.800 0.182 0.000 2.681 105 G HA2 -0.214 3.747 3.960 0.002 0.000 0.220 105 G HA3 -0.214 3.747 3.960 0.002 0.000 0.220 105 G C -1.352 173.597 174.900 0.082 0.000 1.353 105 G CA 0.067 45.274 45.100 0.179 0.000 0.872 105 G HN 0.721 nan 8.290 nan 0.000 0.557 106 K N -0.523 119.768 120.400 -0.182 0.000 2.502 106 K HA 0.743 5.064 4.320 0.002 0.000 0.257 106 K C 0.336 176.310 176.600 -1.044 0.000 0.938 106 K CA 0.197 56.184 56.287 -0.500 0.000 0.819 106 K CB 1.538 33.876 32.500 -0.270 0.000 1.333 106 K HN 2.219 nan 8.250 nan 0.000 0.434 107 G N 0.517 108.639 108.800 -1.129 0.000 2.435 107 G HA2 0.550 4.511 3.960 0.002 0.000 0.228 107 G HA3 0.550 4.511 3.960 0.002 0.000 0.228 107 G C -1.004 173.574 174.900 -0.538 0.000 1.198 107 G CA -0.288 44.244 45.100 -0.947 0.000 0.948 107 G HN 0.941 nan 8.290 nan 0.000 0.487 108 G N -1.171 107.443 108.800 -0.308 0.000 2.559 108 G HA2 0.625 4.586 3.960 0.002 0.000 0.291 108 G HA3 0.625 4.586 3.960 0.002 0.000 0.291 108 G C -1.451 173.261 174.900 -0.312 0.000 1.424 108 G CA -0.164 44.663 45.100 -0.454 0.000 0.786 108 G HN 0.902 nan 8.290 nan 0.000 0.485 109 M N 0.875 120.159 119.600 -0.526 0.000 2.311 109 M HA 0.712 5.193 4.480 0.002 0.000 0.325 109 M C -1.625 174.551 176.300 -0.207 0.000 1.061 109 M CA -1.003 54.091 55.300 -0.344 0.000 0.957 109 M CB 1.834 34.170 32.600 -0.439 0.000 1.646 109 M HN 0.481 nan 8.290 nan 0.000 0.434 110 L N 5.946 127.131 121.223 -0.063 0.000 2.282 110 L HA 0.666 5.007 4.340 0.002 0.000 0.288 110 L C -1.852 174.993 176.870 -0.041 0.000 1.033 110 L CA -0.181 54.675 54.840 0.027 0.000 0.807 110 L CB 1.320 43.316 42.059 -0.105 0.000 1.209 110 L HN 0.734 nan 8.230 nan 0.000 0.423 111 L N 4.604 125.894 121.223 0.111 0.000 2.333 111 L HA 0.784 5.125 4.340 0.002 0.000 0.263 111 L C -0.740 176.423 176.870 0.489 0.000 1.014 111 L CA -0.366 54.637 54.840 0.272 0.000 0.820 111 L CB 2.076 44.202 42.059 0.111 0.000 1.352 111 L HN 0.750 nan 8.230 nan 0.000 0.421 112 Q N -1.111 119.034 119.800 0.574 0.000 2.472 112 Q HA 0.647 4.989 4.340 0.002 0.000 0.281 112 Q C -1.225 174.814 176.000 0.066 0.000 0.997 112 Q CA -0.983 55.045 55.803 0.375 0.000 0.828 112 Q CB 1.894 30.770 28.738 0.230 0.000 1.443 112 Q HN 0.629 nan 8.270 nan 0.000 0.390 113 T N -2.336 112.045 114.554 -0.288 0.000 2.881 113 T HA 0.424 4.775 4.350 0.002 0.000 0.278 113 T C -1.933 172.713 174.700 -0.090 0.000 0.982 113 T CA -1.676 60.147 62.100 -0.461 0.000 0.989 113 T CB 0.804 69.274 68.868 -0.663 0.000 1.058 113 T HN 0.464 nan 8.240 nan 0.000 0.529 114 P HA -0.001 nan 4.420 nan 0.000 0.223 114 P C 0.838 178.086 177.300 -0.087 0.000 1.144 114 P CA 0.795 63.845 63.100 -0.083 0.000 0.783 114 P CB 0.035 31.613 31.700 -0.205 0.000 0.771 115 E N -1.828 118.306 120.200 -0.110 0.000 2.442 115 E HA 0.195 4.546 4.350 0.002 0.000 0.195 115 E C 1.546 178.113 176.600 -0.054 0.000 1.030 115 E CA 0.775 57.123 56.400 -0.087 0.000 0.869 115 E CB -0.604 29.037 29.700 -0.099 0.000 0.857 115 E HN 0.154 nan 8.360 nan 0.000 0.505 116 G N 1.060 109.833 108.800 -0.044 0.000 2.179 116 G HA2 -0.319 3.642 3.960 0.002 0.000 0.220 116 G HA3 -0.319 3.642 3.960 0.002 0.000 0.220 116 G C 0.055 174.972 174.900 0.028 0.000 0.990 116 G CA 0.074 45.172 45.100 -0.004 0.000 0.646 116 G HN 0.305 nan 8.290 nan 0.000 0.517 117 E N 0.973 121.170 120.200 -0.005 0.000 2.415 117 E HA 0.517 4.868 4.350 0.002 0.000 0.260 117 E C 0.705 177.412 176.600 0.178 0.000 1.016 117 E CA 0.343 56.776 56.400 0.055 0.000 0.924 117 E CB 0.321 30.026 29.700 0.009 0.000 0.961 117 E HN 0.746 nan 8.360 nan 0.000 0.459 118 A N 5.351 128.299 122.820 0.213 0.000 2.311 118 A HA 0.743 5.064 4.320 0.002 0.000 0.334 118 A C -0.629 177.119 177.584 0.273 0.000 1.139 118 A CA -0.759 51.444 52.037 0.277 0.000 0.830 118 A CB 1.176 20.296 19.000 0.201 0.000 1.234 118 A HN 0.639 nan 8.150 nan 0.000 0.483 119 R N -0.284 120.365 120.500 0.248 0.000 2.626 119 R HA 0.436 4.777 4.340 0.002 0.000 0.274 119 R C -2.304 174.089 176.300 0.155 0.000 1.031 119 R CA -0.388 55.794 56.100 0.136 0.000 0.898 119 R CB 1.739 32.022 30.300 -0.028 0.000 1.222 119 R HN 0.683 nan 8.270 nan 0.000 0.455 120 F N 3.379 123.306 119.950 -0.038 0.000 2.539 120 F HA 0.547 5.075 4.527 0.001 0.000 0.328 120 F C -0.887 174.865 175.800 -0.080 0.000 1.148 120 F CA -0.832 57.130 58.000 -0.064 0.000 0.940 120 F CB 0.946 39.921 39.000 -0.042 0.000 1.194 120 F HN 0.385 nan 8.300 nan 0.000 0.438 121 I N 5.777 125.942 120.570 -0.674 0.000 2.339 121 I HA 0.258 4.429 4.170 0.002 0.000 0.290 121 I C -0.126 175.547 176.117 -0.739 0.000 0.994 121 I CA -0.644 60.328 61.300 -0.547 0.000 1.191 121 I CB 1.404 39.190 38.000 -0.357 0.000 1.343 121 I HN 0.517 nan 8.210 nan 0.000 0.458 122 E N 7.020 126.908 120.200 -0.519 0.000 2.373 122 E HA 0.365 4.716 4.350 0.002 0.000 0.267 122 E C -0.772 175.669 176.600 -0.265 0.000 1.032 122 E CA 0.017 56.175 56.400 -0.403 0.000 0.889 122 E CB 1.072 30.651 29.700 -0.202 0.000 0.984 122 E HN 0.457 nan 8.360 nan 0.000 0.425 123 M N 2.281 121.741 119.600 -0.233 0.000 2.393 123 M HA 0.276 4.757 4.480 0.002 0.000 0.299 123 M C -0.580 175.672 176.300 -0.079 0.000 1.103 123 M CA -0.491 54.755 55.300 -0.089 0.000 0.910 123 M CB 2.241 34.877 32.600 0.059 0.000 1.659 123 M HN 0.503 nan 8.290 nan 0.000 0.445 124 E N 1.629 121.836 120.200 0.013 0.000 2.446 124 E HA 0.658 5.009 4.350 0.002 0.000 0.276 124 E C -2.982 173.664 176.600 0.076 0.000 0.969 124 E CA -2.413 53.999 56.400 0.020 0.000 0.800 124 E CB 1.560 31.250 29.700 -0.017 0.000 1.341 124 E HN 0.178 nan 8.360 nan 0.000 0.460 125 P HA 0.029 nan 4.420 nan 0.000 0.260 125 P C 0.495 177.808 177.300 0.022 0.000 1.172 125 P CA 2.137 65.251 63.100 0.024 0.000 0.760 125 P CB 0.382 32.086 31.700 0.007 0.000 0.773 126 G N 1.781 110.581 108.800 -0.001 0.000 2.213 126 G HA2 -0.203 3.758 3.960 0.002 0.000 0.226 126 G HA3 -0.203 3.758 3.960 0.002 0.000 0.226 126 G C 0.298 175.372 174.900 0.291 0.000 0.992 126 G CA -0.126 45.078 45.100 0.174 0.000 0.632 126 G HN 0.563 nan 8.290 nan 0.000 0.511 127 T N 1.825 116.492 114.554 0.189 0.000 2.870 127 T HA 0.547 4.898 4.350 0.002 0.000 0.300 127 T C 0.519 175.395 174.700 0.293 0.000 0.989 127 T CA 0.400 62.608 62.100 0.180 0.000 1.139 127 T CB 1.323 70.247 68.868 0.093 0.000 0.920 127 T HN 0.329 nan 8.240 nan 0.000 0.537 128 I N 3.161 123.866 120.570 0.226 0.000 2.404 128 I HA 0.443 4.614 4.170 0.002 0.000 0.293 128 I C -0.442 175.747 176.117 0.119 0.000 0.992 128 I CA -0.978 60.451 61.300 0.215 0.000 1.149 128 I CB 1.796 39.847 38.000 0.085 0.000 1.315 128 I HN 0.264 nan 8.210 nan 0.000 0.446 129 V N 6.267 126.256 119.914 0.124 0.000 2.540 129 V HA 0.260 4.381 4.120 0.002 0.000 0.302 129 V C -1.000 175.150 176.094 0.093 0.000 1.035 129 V CA -0.786 61.536 62.300 0.037 0.000 0.873 129 V CB 1.901 33.663 31.823 -0.101 0.000 0.992 129 V HN 0.486 nan 8.190 nan 0.000 0.428 130 Y N 4.854 125.111 120.300 -0.073 0.000 2.353 130 Y HA 0.608 5.159 4.550 0.002 0.000 0.340 130 Y C -0.323 175.503 175.900 -0.123 0.000 0.972 130 Y CA -0.785 57.279 58.100 -0.060 0.000 1.157 130 Y CB 1.488 39.913 38.460 -0.058 0.000 1.157 130 Y HN 0.380 nan 8.280 nan 0.000 0.495 131 V N 10.116 129.684 119.914 -0.576 0.000 2.318 131 V HA 0.322 4.443 4.120 0.002 0.000 0.271 131 V C -2.122 173.532 176.094 -0.733 0.000 1.030 131 V CA -1.929 60.037 62.300 -0.557 0.000 0.844 131 V CB 0.511 32.102 31.823 -0.386 0.000 1.015 131 V HN 0.711 nan 8.190 nan 0.000 0.460 132 P HA 0.289 nan 4.420 nan 0.000 0.272 132 P C -2.662 174.720 177.300 0.138 0.000 1.240 132 P CA -1.741 61.141 63.100 -0.363 0.000 0.791 132 P CB -0.165 31.525 31.700 -0.018 0.000 0.978 133 P HA -0.053 nan 4.420 nan 0.000 0.267 133 P C -0.411 177.080 177.300 0.319 0.000 1.201 133 P CA 0.780 63.965 63.100 0.142 0.000 0.775 133 P CB -0.206 31.548 31.700 0.090 0.000 0.854 134 Y N -3.051 117.368 120.300 0.200 0.000 4.779 134 Y HA -0.214 4.337 4.550 0.002 0.000 0.284 134 Y C 0.090 176.055 175.900 0.108 0.000 0.973 134 Y CA 0.865 59.025 58.100 0.100 0.000 1.792 134 Y CB -2.634 35.804 38.460 -0.038 0.000 1.120 134 Y HN 0.386 nan 8.280 nan 0.000 0.450 135 W N 1.441 122.860 121.300 0.198 0.000 2.338 135 W HA 0.692 5.354 4.660 0.002 0.000 0.307 135 W C 0.460 176.943 176.519 -0.060 0.000 1.167 135 W CA -0.230 57.178 57.345 0.104 0.000 1.208 135 W CB 0.752 30.230 29.460 0.031 0.000 1.228 135 W HN 0.183 nan 8.180 nan 0.000 0.499 136 A N 3.343 126.077 122.820 -0.144 0.000 2.332 136 A HA 0.662 4.983 4.320 0.002 0.000 0.258 136 A C -0.790 176.752 177.584 -0.070 0.000 1.087 136 A CA -0.103 51.541 52.037 -0.654 0.000 0.802 136 A CB 0.154 18.198 19.000 -1.594 0.000 1.042 136 A HN 0.804 nan 8.150 nan 0.000 0.489 137 H N -1.250 117.724 119.070 -0.161 0.000 3.046 137 H HA 0.789 5.346 4.556 0.002 0.000 0.363 137 H C -0.807 174.439 175.328 -0.136 0.000 1.203 137 H CA -0.848 55.130 56.048 -0.116 0.000 1.169 137 H CB 1.097 30.692 29.762 -0.278 0.000 1.851 137 H HN 0.773 nan 8.280 nan 0.000 0.546 138 R N 1.932 122.281 120.500 -0.251 0.000 2.604 138 R HA 0.529 4.870 4.340 0.002 0.000 0.281 138 R C -1.463 174.700 176.300 -0.228 0.000 1.020 138 R CA -0.618 55.298 56.100 -0.307 0.000 0.899 138 R CB 2.325 32.193 30.300 -0.719 0.000 1.205 138 R HN 0.813 nan 8.270 nan 0.000 0.450 139 T N 4.805 119.283 114.554 -0.126 0.000 2.867 139 T HA 0.520 4.871 4.350 0.002 0.000 0.282 139 T C -0.286 174.461 174.700 0.078 0.000 1.000 139 T CA -0.534 61.522 62.100 -0.075 0.000 1.042 139 T CB 0.836 69.615 68.868 -0.148 0.000 0.973 139 T HN 0.320 nan 8.240 nan 0.000 0.465 140 I N 3.088 123.756 120.570 0.163 0.000 2.545 140 I HA 0.383 4.554 4.170 0.002 0.000 0.292 140 I C -0.166 176.051 176.117 0.165 0.000 1.040 140 I CA -0.998 60.421 61.300 0.199 0.000 1.068 140 I CB 1.829 39.945 38.000 0.193 0.000 1.251 140 I HN 0.524 nan 8.210 nan 0.000 0.424 141 N N 3.959 122.774 118.700 0.191 0.000 2.457 141 N HA 0.195 4.936 4.740 0.002 0.000 0.250 141 N C 0.493 175.829 175.510 -0.290 0.000 0.982 141 N CA -0.139 52.934 53.050 0.040 0.000 0.941 141 N CB 1.095 39.736 38.487 0.257 0.000 1.120 141 N HN 0.708 nan 8.380 nan 0.000 0.505 142 T N -0.133 114.073 114.554 -0.581 0.000 3.145 142 T HA 0.372 4.723 4.350 0.002 0.000 0.255 142 T C 0.813 175.154 174.700 -0.599 0.000 1.039 142 T CA -0.425 61.007 62.100 -1.113 0.000 0.928 142 T CB 0.105 68.442 68.868 -0.886 0.000 1.029 142 T HN 0.324 nan 8.240 nan 0.000 0.554 143 G N 1.267 109.879 108.800 -0.314 0.000 3.075 143 G HA2 0.514 4.475 3.960 0.002 0.000 0.253 143 G HA3 0.514 4.475 3.960 0.002 0.000 0.253 143 G C -0.351 174.526 174.900 -0.038 0.000 1.353 143 G CA -0.442 44.572 45.100 -0.144 0.000 1.051 143 G HN 0.302 nan 8.290 nan 0.000 0.553 144 D N -1.674 118.722 120.400 -0.006 0.000 2.398 144 D HA 0.209 4.850 4.640 0.002 0.000 0.210 144 D C 0.498 176.824 176.300 0.042 0.000 1.094 144 D CA 0.142 54.154 54.000 0.021 0.000 0.839 144 D CB 0.577 41.389 40.800 0.020 0.000 0.963 144 D HN -0.021 nan 8.370 nan 0.000 0.506 145 K N 0.621 121.050 120.400 0.047 0.000 2.295 145 K HA 0.469 4.790 4.320 0.002 0.000 0.239 145 K C -2.739 173.925 176.600 0.106 0.000 0.991 145 K CA -2.355 53.977 56.287 0.075 0.000 0.845 145 K CB 1.151 33.687 32.500 0.059 0.000 1.197 145 K HN -0.122 nan 8.250 nan 0.000 0.441 146 P HA 0.012 nan 4.420 nan 0.000 0.266 146 P C -0.743 176.659 177.300 0.171 0.000 1.195 146 P CA 0.039 63.185 63.100 0.076 0.000 0.768 146 P CB 0.216 31.892 31.700 -0.041 0.000 0.838 147 F N 4.827 124.778 119.950 0.002 0.000 2.361 147 F HA 0.500 5.028 4.527 0.002 0.000 0.364 147 F C -0.767 175.066 175.800 0.054 0.000 1.117 147 F CA -1.445 56.599 58.000 0.072 0.000 1.071 147 F CB -0.015 39.068 39.000 0.138 0.000 1.188 147 F HN 0.116 nan 8.300 nan 0.000 0.464 148 I N 7.974 128.492 120.570 -0.087 0.000 2.404 148 I HA 0.480 4.651 4.170 0.002 0.000 0.293 148 I C -1.017 174.945 176.117 -0.259 0.000 0.992 148 I CA -0.816 60.313 61.300 -0.284 0.000 1.149 148 I CB 1.524 39.447 38.000 -0.128 0.000 1.315 148 I HN 0.498 nan 8.210 nan 0.000 0.446 149 F N 4.975 124.763 119.950 -0.271 0.000 2.668 149 F HA 0.724 5.251 4.527 0.001 0.000 0.309 149 F C -1.729 174.034 175.800 -0.061 0.000 1.117 149 F CA -1.353 56.532 58.000 -0.192 0.000 0.951 149 F CB 1.155 40.006 39.000 -0.247 0.000 1.323 149 F HN 0.228 nan 8.300 nan 0.000 0.451 150 L N 2.539 123.911 121.223 0.248 0.000 2.307 150 L HA 0.940 5.281 4.340 0.002 0.000 0.284 150 L C -0.839 176.127 176.870 0.160 0.000 1.023 150 L CA -0.657 54.300 54.840 0.195 0.000 0.810 150 L CB 1.257 43.439 42.059 0.204 0.000 1.231 150 L HN 1.042 nan 8.230 nan 0.000 0.423 151 A N 5.592 128.458 122.820 0.077 0.000 2.355 151 A HA 0.842 5.163 4.320 0.002 0.000 0.317 151 A C -1.525 176.163 177.584 0.173 0.000 1.094 151 A CA -0.490 51.458 52.037 -0.149 0.000 0.764 151 A CB 1.016 19.784 19.000 -0.387 0.000 1.230 151 A HN 0.646 nan 8.150 nan 0.000 0.448 152 L N 2.747 124.065 121.223 0.158 0.000 2.381 152 L HA 0.708 5.049 4.340 0.002 0.000 0.274 152 L C -0.836 176.177 176.870 0.239 0.000 0.988 152 L CA -0.342 54.598 54.840 0.166 0.000 0.824 152 L CB 1.490 43.598 42.059 0.082 0.000 1.263 152 L HN 0.777 nan 8.230 nan 0.000 0.410 153 Y N 1.352 121.682 120.300 0.050 0.000 2.597 153 Y HA 0.774 5.325 4.550 0.002 0.000 0.340 153 Y C -2.981 172.902 175.900 -0.027 0.000 1.097 153 Y CA -3.221 54.876 58.100 -0.006 0.000 1.037 153 Y CB 0.958 39.407 38.460 -0.018 0.000 1.305 153 Y HN 0.297 nan 8.280 nan 0.000 0.463 154 P HA 0.090 nan 4.420 nan 0.000 0.265 154 P C 0.301 177.584 177.300 -0.029 0.000 1.193 154 P CA 0.747 63.828 63.100 -0.031 0.000 0.765 154 P CB 1.140 32.819 31.700 -0.035 0.000 0.823 155 A N 3.429 126.220 122.820 -0.048 0.000 2.070 155 A HA -0.174 4.147 4.320 0.002 0.000 0.220 155 A C 1.315 178.913 177.584 0.022 0.000 1.159 155 A CA 1.884 53.907 52.037 -0.023 0.000 0.656 155 A CB -0.916 18.072 19.000 -0.020 0.000 0.800 155 A HN 0.636 nan 8.150 nan 0.000 0.453 156 D N -1.436 118.970 120.400 0.009 0.000 2.368 156 D HA 0.424 5.065 4.640 0.002 0.000 0.218 156 D C 1.169 177.466 176.300 -0.004 0.000 1.112 156 D CA 0.572 54.580 54.000 0.013 0.000 0.834 156 D CB -0.226 40.579 40.800 0.009 0.000 0.953 156 D HN 0.219 nan 8.370 nan 0.000 0.505 157 A N 0.736 123.535 122.820 -0.035 0.000 1.929 157 A HA 0.422 4.743 4.320 0.002 0.000 0.216 157 A C 1.677 179.225 177.584 -0.061 0.000 1.176 157 A CA 1.074 53.034 52.037 -0.129 0.000 0.628 157 A CB -1.099 17.656 19.000 -0.409 0.000 0.816 157 A HN 0.696 nan 8.150 nan 0.000 0.444 158 G N -1.745 107.028 108.800 -0.044 0.000 2.749 158 G HA2 -0.098 3.863 3.960 0.002 0.000 0.242 158 G HA3 -0.098 3.863 3.960 0.002 0.000 0.242 158 G C -0.528 174.256 174.900 -0.194 0.000 1.364 158 G CA 0.194 45.294 45.100 -0.000 0.000 0.888 158 G HN 1.080 nan 8.290 nan 0.000 0.566 159 H N -0.509 118.535 119.070 -0.044 0.000 2.759 159 H HA 0.554 5.111 4.556 0.002 0.000 0.354 159 H C -0.892 174.334 175.328 -0.169 0.000 1.074 159 H CA -0.195 55.695 56.048 -0.263 0.000 1.226 159 H CB 2.051 31.389 29.762 -0.706 0.000 1.648 159 H HN 0.595 nan 8.280 nan 0.000 0.529 160 D N 2.523 122.924 120.400 0.001 0.000 2.479 160 D HA 0.097 4.738 4.640 0.002 0.000 0.247 160 D C -0.242 176.114 176.300 0.094 0.000 1.119 160 D CA -0.310 53.738 54.000 0.080 0.000 0.922 160 D CB 0.066 40.941 40.800 0.125 0.000 1.014 160 D HN 0.457 nan 8.370 nan 0.000 0.510 161 Y N 1.756 122.170 120.300 0.190 0.000 2.420 161 Y HA 0.161 4.712 4.550 0.002 0.000 0.292 161 Y C 2.441 178.430 175.900 0.148 0.000 1.119 161 Y CA 0.882 59.098 58.100 0.193 0.000 1.229 161 Y CB -0.167 38.388 38.460 0.159 0.000 1.026 161 Y HN 0.503 nan 8.280 nan 0.000 0.554 162 G N -0.274 108.681 108.800 0.258 0.000 2.529 162 G HA2 -0.325 3.636 3.960 0.002 0.000 0.219 162 G HA3 -0.325 3.636 3.960 0.002 0.000 0.219 162 G C 1.766 176.715 174.900 0.083 0.000 1.177 162 G CA 1.976 47.163 45.100 0.146 0.000 0.773 162 G HN 0.333 nan 8.290 nan 0.000 0.573 163 T N 1.576 116.179 114.554 0.082 0.000 2.665 163 T HA -0.127 4.224 4.350 0.002 0.000 0.268 163 T C 2.334 177.028 174.700 -0.010 0.000 1.035 163 T CA 1.231 63.353 62.100 0.038 0.000 1.151 163 T CB -0.110 68.806 68.868 0.081 0.000 0.862 163 T HN 0.119 nan 8.240 nan 0.000 0.438 164 I N 1.676 122.246 120.570 0.001 0.000 2.252 164 I HA -0.058 4.113 4.170 0.002 0.000 0.245 164 I C 2.978 178.980 176.117 -0.191 0.000 1.102 164 I CA 0.962 62.198 61.300 -0.106 0.000 1.385 164 I CB -1.785 36.211 38.000 -0.006 0.000 1.064 164 I HN 0.187 nan 8.210 nan 0.000 0.414 165 A N 0.727 123.473 122.820 -0.123 0.000 1.917 165 A HA -0.284 4.037 4.320 0.002 0.000 0.219 165 A C 2.303 179.714 177.584 -0.288 0.000 1.182 165 A CA 2.338 54.186 52.037 -0.316 0.000 0.633 165 A CB -0.623 18.380 19.000 0.006 0.000 0.819 165 A HN 0.469 nan 8.150 nan 0.000 0.448 166 E N -0.067 120.045 120.200 -0.146 0.000 2.006 166 E HA -0.119 4.232 4.350 0.002 0.000 0.192 166 E C 1.828 178.348 176.600 -0.134 0.000 0.993 166 E CA 2.006 58.336 56.400 -0.116 0.000 0.808 166 E CB -0.198 29.463 29.700 -0.065 0.000 0.764 166 E HN 0.582 nan 8.360 nan 0.000 0.449 167 K N -0.771 119.553 120.400 -0.127 0.000 2.348 167 K HA 0.309 4.630 4.320 0.002 0.000 0.194 167 K C 0.674 177.196 176.600 -0.130 0.000 1.052 167 K CA 0.330 56.548 56.287 -0.115 0.000 1.004 167 K CB 0.790 33.237 32.500 -0.089 0.000 0.873 167 K HN 0.301 nan 8.250 nan 0.000 0.523 168 G N 1.370 110.065 108.800 -0.175 0.000 2.741 168 G HA2 -0.285 3.676 3.960 0.002 0.000 0.222 168 G HA3 -0.285 3.676 3.960 0.002 0.000 0.222 168 G C -0.617 174.209 174.900 -0.124 0.000 1.364 168 G CA -0.715 44.312 45.100 -0.121 0.000 0.866 168 G HN 0.100 nan 8.290 nan 0.000 0.555 169 F N 0.573 120.484 119.950 -0.065 0.000 2.378 169 F HA 0.498 5.027 4.527 0.003 0.000 0.325 169 F C 2.004 177.790 175.800 -0.022 0.000 1.097 169 F CA 0.482 58.460 58.000 -0.037 0.000 1.079 169 F CB 1.896 40.878 39.000 -0.030 0.000 1.240 169 F HN 0.684 nan 8.300 nan 0.000 0.519 170 S N -0.013 115.785 115.700 0.163 0.000 2.474 170 S HA 0.039 4.510 4.470 0.002 0.000 0.235 170 S C 0.333 174.991 174.600 0.097 0.000 0.997 170 S CA 0.586 58.843 58.200 0.095 0.000 0.949 170 S CB -0.265 62.981 63.200 0.076 0.000 0.766 170 S HN 0.396 nan 8.310 nan 0.000 0.517 171 K N 1.169 121.648 120.400 0.132 0.000 2.385 171 K HA 0.613 4.935 4.320 0.002 0.000 0.248 171 K C -0.466 176.163 176.600 0.049 0.000 0.955 171 K CA -0.783 55.546 56.287 0.069 0.000 0.816 171 K CB 2.133 34.663 32.500 0.049 0.000 1.250 171 K HN 0.403 nan 8.250 nan 0.000 0.434 172 I N -2.152 118.423 120.570 0.009 0.000 2.740 172 I HA 0.558 4.729 4.170 0.002 0.000 0.303 172 I C -0.530 175.564 176.117 -0.038 0.000 1.044 172 I CA -1.324 59.977 61.300 0.002 0.000 1.064 172 I CB 2.062 40.078 38.000 0.027 0.000 1.249 172 I HN 0.025 nan 8.210 nan 0.000 0.433 173 V N 5.617 125.518 119.914 -0.022 0.000 2.357 173 V HA 0.553 4.675 4.120 0.002 0.000 0.284 173 V C 0.290 176.434 176.094 0.082 0.000 1.018 173 V CA -0.445 61.838 62.300 -0.029 0.000 0.841 173 V CB 1.057 32.842 31.823 -0.064 0.000 0.991 173 V HN 0.693 nan 8.190 nan 0.000 0.437 174 V N 1.667 121.584 119.914 0.005 0.000 3.155 174 V HA 0.741 4.862 4.120 0.002 0.000 0.313 174 V C -0.584 175.424 176.094 -0.143 0.000 1.162 174 V CA -0.875 61.337 62.300 -0.147 0.000 1.048 174 V CB 2.228 33.986 31.823 -0.109 0.000 1.092 174 V HN 0.822 nan 8.190 nan 0.000 0.447 175 E N 0.208 120.205 120.200 -0.337 0.000 2.158 175 E HA 0.609 4.960 4.350 0.002 0.000 0.271 175 E C -1.215 175.335 176.600 -0.083 0.000 0.911 175 E CA -0.403 55.905 56.400 -0.155 0.000 0.767 175 E CB 1.672 31.215 29.700 -0.262 0.000 1.120 175 E HN 0.855 nan 8.360 nan 0.000 0.405 176 E N 3.573 123.763 120.200 -0.017 0.000 2.738 176 E HA 0.171 4.522 4.350 0.002 0.000 0.347 176 E C -1.150 175.454 176.600 0.006 0.000 1.077 176 E CA -0.185 56.207 56.400 -0.014 0.000 0.755 176 E CB 0.270 29.959 29.700 -0.018 0.000 1.576 176 E HN 0.706 nan 8.360 nan 0.000 0.379 177 N N 0.825 119.532 118.700 0.010 0.000 2.778 177 N HA -0.227 4.514 4.740 0.002 0.000 0.249 177 N C -0.036 175.491 175.510 0.029 0.000 1.069 177 N CA 1.699 54.759 53.050 0.017 0.000 0.831 177 N CB -0.939 37.555 38.487 0.010 0.000 1.142 177 N HN 0.684 nan 8.380 nan 0.000 0.573 178 G N -1.441 107.387 108.800 0.046 0.000 2.359 178 G HA2 0.282 4.243 3.960 0.002 0.000 0.293 178 G HA3 0.282 4.243 3.960 0.002 0.000 0.293 178 G C -1.771 173.187 174.900 0.098 0.000 1.300 178 G CA -1.023 44.116 45.100 0.065 0.000 0.888 178 G HN 0.147 nan 8.290 nan 0.000 0.541 179 K N -0.036 120.427 120.400 0.104 0.000 2.312 179 K HA 0.543 4.864 4.320 0.002 0.000 0.287 179 K C -0.416 176.207 176.600 0.038 0.000 1.062 179 K CA -0.316 56.049 56.287 0.131 0.000 0.934 179 K CB 1.673 34.221 32.500 0.080 0.000 1.027 179 K HN 0.321 nan 8.250 nan 0.000 0.478 180 V N 3.855 123.781 119.914 0.020 0.000 2.487 180 V HA 0.234 4.355 4.120 0.002 0.000 0.298 180 V C -0.467 175.568 176.094 -0.098 0.000 1.028 180 V CA -1.031 61.247 62.300 -0.036 0.000 0.860 180 V CB 1.839 33.651 31.823 -0.018 0.000 0.991 180 V HN 0.421 nan 8.190 nan 0.000 0.427 181 V N 6.312 126.142 119.914 -0.139 0.000 2.333 181 V HA 0.570 4.691 4.120 0.002 0.000 0.274 181 V C 0.003 176.052 176.094 -0.075 0.000 1.028 181 V CA -0.311 61.883 62.300 -0.176 0.000 0.851 181 V CB 1.374 33.045 31.823 -0.254 0.000 1.000 181 V HN 0.750 nan 8.190 nan 0.000 0.456 182 V N 2.221 122.105 119.914 -0.050 0.000 3.126 182 V HA 0.655 4.776 4.120 0.002 0.000 0.314 182 V C -0.158 175.935 176.094 -0.001 0.000 1.138 182 V CA -1.546 60.743 62.300 -0.018 0.000 1.034 182 V CB 1.822 33.637 31.823 -0.014 0.000 1.075 182 V HN 0.657 nan 8.190 nan 0.000 0.442 183 K N 1.002 121.407 120.400 0.008 0.000 2.469 183 K HA 0.163 4.484 4.320 0.002 0.000 0.274 183 K C -0.627 175.984 176.600 0.018 0.000 0.983 183 K CA 0.193 56.491 56.287 0.018 0.000 0.974 183 K CB 0.204 32.713 32.500 0.015 0.000 0.913 183 K HN 0.886 nan 8.250 nan 0.000 0.493 184 D N 1.861 122.276 120.400 0.026 0.000 2.347 184 D HA 0.080 4.721 4.640 0.002 0.000 0.235 184 D C 0.324 176.633 176.300 0.014 0.000 1.149 184 D CA -0.331 53.684 54.000 0.025 0.000 0.850 184 D CB 0.655 41.479 40.800 0.040 0.000 1.061 184 D HN 0.349 nan 8.370 nan 0.000 0.487 185 N N 4.516 123.222 118.700 0.010 0.000 2.061 185 N HA -0.130 4.611 4.740 0.002 0.000 0.193 185 N C -0.918 174.590 175.510 -0.003 0.000 1.030 185 N CA 1.360 54.413 53.050 0.005 0.000 0.856 185 N CB -1.066 37.424 38.487 0.006 0.000 1.023 185 N HN 0.523 nan 8.380 nan 0.000 0.424 186 P HA -0.036 nan 4.420 nan 0.000 0.225 186 P C 0.505 177.790 177.300 -0.025 0.000 1.156 186 P CA 0.709 63.797 63.100 -0.020 0.000 0.787 186 P CB 0.177 31.860 31.700 -0.029 0.000 0.802 187 K N 0.000 120.390 120.400 -0.017 0.000 2.780 187 K HA 0.000 4.321 4.320 0.002 0.000 0.191 187 K CA 0.000 56.275 56.287 -0.019 0.000 0.838 187 K CB 0.000 32.500 32.500 0.000 0.000 1.064 187 K HN 0.000 nan 8.250 nan 0.000 0.543