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 1ffe_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScRDVIF IYARGATETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDNAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSQGAALA AASIEDLDSA IRDKIAGTVL FGYTKNLQNR GRIPNYPADR DATA SEQUENCE TKVFcNTGDL VcTGSLIVAA PHLAYGPDAR GPAPEFLIEK VRAVRGS 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.303 176.300 0.005 0.000 0.893 17 R CA 0.000 56.100 56.100 0.000 0.000 0.921 17 R CB 0.000 30.301 30.300 0.001 0.000 0.687 18 T N -1.436 113.123 114.554 0.008 0.000 3.160 18 T HA 0.035 nan 4.350 nan 0.000 0.257 18 T C -0.873 173.844 174.700 0.029 0.000 1.147 18 T CA 0.497 62.609 62.100 0.020 0.000 1.064 18 T CB 0.091 68.972 68.868 0.021 0.000 0.949 18 T HN 0.169 8.412 8.240 0.005 0.000 0.526 19 T N 4.443 119.009 114.554 0.019 0.000 2.809 19 T HA 0.166 nan 4.350 nan 0.000 0.284 19 T C -1.363 173.344 174.700 0.012 0.000 0.992 19 T CA -0.105 62.004 62.100 0.016 0.000 0.957 19 T CB 1.228 70.098 68.868 0.004 0.000 0.942 19 T HN -0.349 7.843 8.240 0.012 0.055 0.439 20 R N 4.906 125.416 120.500 0.017 0.000 2.514 20 R HA 0.290 nan 4.340 nan 0.000 0.296 20 R C -1.906 174.386 176.300 -0.014 0.000 1.012 20 R CA -1.447 54.657 56.100 0.008 0.000 0.897 20 R CB 3.197 33.521 30.300 0.040 0.000 1.184 20 R HN 0.242 8.527 8.270 0.025 0.000 0.440 21 D N 5.533 125.902 120.400 -0.052 0.000 2.957 21 D HA 0.243 nan 4.640 nan 0.000 0.352 21 D C -0.165 176.033 176.300 -0.169 0.000 1.352 21 D CA -0.182 53.766 54.000 -0.087 0.000 0.831 21 D CB 1.236 41.988 40.800 -0.080 0.000 1.147 21 D HN 0.473 8.808 8.370 -0.058 0.000 0.467 22 D N 1.820 122.109 120.400 -0.185 0.000 2.149 22 D HA -0.263 nan 4.640 nan 0.000 0.198 22 D C 1.861 177.721 176.300 -0.734 0.000 0.990 22 D CA 3.772 57.518 54.000 -0.422 0.000 0.839 22 D CB -0.254 40.374 40.800 -0.286 0.000 0.948 22 D HN 0.113 8.427 8.370 -0.095 0.000 0.460 23 L N -1.014 119.995 121.223 -0.357 0.000 2.027 23 L HA -0.245 nan 4.340 nan 0.000 0.206 23 L C 1.164 177.864 176.870 -0.282 0.000 1.074 23 L CA 3.483 58.171 54.840 -0.252 0.000 0.745 23 L CB -0.230 41.850 42.059 0.035 0.000 0.898 23 L HN -0.296 7.833 8.230 -0.168 0.000 0.433 24 I N -2.265 118.186 120.570 -0.198 0.000 2.286 24 I HA -0.504 nan 4.170 nan 0.000 0.248 24 I C 1.854 177.860 176.117 -0.186 0.000 1.115 24 I CA 3.451 64.664 61.300 -0.145 0.000 1.392 24 I CB -0.291 37.649 38.000 -0.100 0.000 1.065 24 I HN -0.386 7.722 8.210 -0.171 0.000 0.418 25 N N -2.015 116.529 118.700 -0.260 0.000 2.416 25 N HA -0.047 nan 4.740 nan 0.000 0.177 25 N C 1.123 176.443 175.510 -0.318 0.000 1.036 25 N CA 0.474 53.379 53.050 -0.242 0.000 0.901 25 N CB 0.096 38.454 38.487 -0.214 0.000 0.976 25 N HN -0.175 8.031 8.380 -0.290 0.000 0.444 26 G N 0.842 109.273 108.800 -0.615 0.000 2.491 26 G HA2 -0.114 nan 3.960 nan 0.000 0.238 26 G HA3 -0.114 nan 3.960 nan 0.000 0.238 26 G C -2.049 172.749 174.900 -0.169 0.000 1.277 26 G CA -0.115 44.542 45.100 -0.738 0.000 0.851 26 G HN -0.327 7.326 8.290 -0.756 0.184 0.573 27 N N 0.842 119.603 118.700 0.102 0.000 2.458 27 N HA 0.063 nan 4.740 nan 0.000 0.270 27 N C 1.326 177.013 175.510 0.296 0.000 1.102 27 N CA 0.553 53.703 53.050 0.167 0.000 0.967 27 N CB 1.214 39.783 38.487 0.135 0.000 1.078 27 N HN 0.139 8.605 8.380 0.144 0.000 0.471 28 S N 6.352 122.175 115.700 0.205 0.000 2.419 28 S HA -0.232 nan 4.470 nan 0.000 0.233 28 S C 1.172 175.843 174.600 0.118 0.000 1.016 28 S CA 2.608 60.919 58.200 0.184 0.000 0.974 28 S CB 0.055 63.327 63.200 0.119 0.000 0.786 28 S HN 0.707 9.101 8.310 0.139 0.000 0.492 29 A N 1.719 124.599 122.820 0.100 0.000 2.119 29 A HA -0.018 nan 4.320 nan 0.000 0.217 29 A C 0.158 177.777 177.584 0.058 0.000 1.153 29 A CA 1.269 53.345 52.037 0.064 0.000 0.692 29 A CB -0.249 18.783 19.000 0.054 0.000 0.799 29 A HN 0.094 8.279 8.150 0.106 0.028 0.458 30 S N -2.999 112.759 115.700 0.096 0.000 2.327 30 S HA 0.192 nan 4.470 nan 0.000 0.203 30 S C -0.409 174.207 174.600 0.025 0.000 1.326 30 S CA -1.267 56.974 58.200 0.068 0.000 1.248 30 S CB 0.511 63.771 63.200 0.100 0.000 1.199 30 S HN -0.530 7.717 8.310 0.156 0.157 0.422 31 c N 1.345 119.880 118.600 -0.109 0.000 2.657 31 c HA -0.064 nan 4.570 nan 0.000 0.420 31 c C 0.934 174.618 174.090 -0.675 0.000 1.323 31 c CA 1.675 57.711 56.329 -0.489 0.000 1.894 31 c CB 0.162 42.485 42.510 -0.312 0.000 2.681 31 c HN 0.101 8.299 8.230 -0.054 0.000 0.613 32 R N 3.201 122.914 120.500 -1.311 0.000 2.615 32 R HA 0.067 nan 4.340 nan 0.000 0.270 32 R C -0.405 175.571 176.300 -0.539 0.000 1.081 32 R CA -0.414 55.152 56.100 -0.889 0.000 1.154 32 R CB 0.383 29.966 30.300 -1.195 0.000 1.063 32 R HN 0.324 7.157 8.270 -2.394 0.000 0.519 33 D N -0.469 119.717 120.400 -0.356 0.000 2.234 33 D HA -0.001 nan 4.640 nan 0.000 0.205 33 D C -0.399 175.724 176.300 -0.295 0.000 0.962 33 D CA 2.048 55.882 54.000 -0.277 0.000 0.855 33 D CB 1.198 41.862 40.800 -0.227 0.000 0.951 33 D HN -0.213 7.969 8.370 -0.314 0.000 0.500 34 V N -1.698 118.014 119.914 -0.337 0.000 2.588 34 V HA 0.632 nan 4.120 nan 0.000 0.304 34 V C -1.834 174.191 176.094 -0.114 0.000 1.042 34 V CA -0.884 61.242 62.300 -0.290 0.000 0.877 34 V CB 2.824 34.308 31.823 -0.566 0.000 0.996 34 V HN -0.517 7.436 8.190 -0.349 0.027 0.425 35 I N 4.560 125.140 120.570 0.018 0.000 2.418 35 I HA 0.664 nan 4.170 nan 0.000 0.287 35 I C -2.167 174.108 176.117 0.264 0.000 1.008 35 I CA -1.275 60.126 61.300 0.169 0.000 1.104 35 I CB 2.806 40.908 38.000 0.170 0.000 1.264 35 I HN 0.511 8.725 8.210 0.007 0.000 0.438 36 F N 9.027 129.053 119.950 0.128 0.000 2.411 36 F HA 0.666 nan 4.527 nan 0.000 0.352 36 F C -2.587 173.285 175.800 0.120 0.000 1.123 36 F CA -2.581 55.500 58.000 0.136 0.000 1.044 36 F CB 2.602 41.692 39.000 0.149 0.000 1.135 36 F HN 0.796 9.338 8.300 0.403 0.000 0.461 37 I N 8.157 128.496 120.570 -0.384 0.000 2.362 37 I HA 0.483 nan 4.170 nan 0.000 0.289 37 I C -2.636 173.104 176.117 -0.628 0.000 0.994 37 I CA -1.101 59.918 61.300 -0.468 0.000 1.158 37 I CB 1.938 39.621 38.000 -0.527 0.000 1.315 37 I HN 0.455 8.548 8.210 -0.195 0.000 0.451 38 Y N 9.149 129.060 120.300 -0.648 0.000 2.477 38 Y HA 0.508 nan 4.550 nan 0.000 0.347 38 Y C -2.993 172.801 175.900 -0.177 0.000 0.981 38 Y CA -2.110 55.711 58.100 -0.466 0.000 1.033 38 Y CB 4.498 42.665 38.460 -0.489 0.000 1.245 38 Y HN 0.566 8.670 8.280 -0.294 0.000 0.455 39 A N 5.703 128.035 122.820 -0.813 0.000 2.303 39 A HA 0.613 nan 4.320 nan 0.000 0.320 39 A C -2.199 175.054 177.584 -0.551 0.000 1.192 39 A CA -2.005 49.743 52.037 -0.483 0.000 0.821 39 A CB 2.445 21.193 19.000 -0.419 0.000 1.188 39 A HN 0.713 8.261 8.150 -1.003 0.000 0.492 40 R N 2.197 122.692 120.500 -0.008 0.000 2.652 40 R HA 0.443 nan 4.340 nan 0.000 0.271 40 R C -0.030 176.390 176.300 0.199 0.000 1.129 40 R CA -0.821 55.389 56.100 0.182 0.000 1.200 40 R CB 0.876 31.319 30.300 0.238 0.000 1.146 40 R HN 0.342 8.723 8.270 0.185 0.000 0.581 41 G N -3.419 105.508 108.800 0.212 0.000 2.557 41 G HA2 0.098 nan 3.960 nan 0.000 0.292 41 G HA3 0.098 nan 3.960 nan 0.000 0.292 41 G C -1.378 173.530 174.900 0.013 0.000 1.237 41 G CA -1.840 43.257 45.100 -0.005 0.000 0.978 41 G HN 0.001 8.849 8.290 0.365 -0.339 0.498 42 A N -1.973 120.831 122.820 -0.026 0.000 2.540 42 A HA -0.215 nan 4.320 nan 0.000 0.239 42 A C 0.458 178.038 177.584 -0.006 0.000 1.061 42 A CA 1.420 53.446 52.037 -0.019 0.000 0.758 42 A CB -0.335 18.663 19.000 -0.003 0.000 0.991 42 A HN -0.064 8.042 8.150 -0.074 0.000 0.502 43 T N -0.125 114.405 114.554 -0.039 0.000 7.366 43 T HA -0.510 nan 4.350 nan 0.000 0.298 43 T C 0.251 174.948 174.700 -0.005 0.000 2.046 43 T CA 1.234 63.320 62.100 -0.024 0.000 3.126 43 T CB -1.578 67.291 68.868 0.002 0.000 2.130 43 T HN 0.383 8.576 8.240 -0.078 0.000 1.215 44 E N 0.712 120.917 120.200 0.008 0.000 2.374 44 E HA 0.083 nan 4.350 nan 0.000 0.260 44 E C 0.231 176.837 176.600 0.009 0.000 1.101 44 E CA -0.329 56.095 56.400 0.040 0.000 0.907 44 E CB 1.340 31.104 29.700 0.107 0.000 1.014 44 E HN -0.554 7.735 8.360 -0.005 0.068 0.427 45 T N -2.092 112.475 114.554 0.022 0.000 2.847 45 T HA 0.119 nan 4.350 nan 0.000 0.279 45 T C 0.716 175.426 174.700 0.017 0.000 0.984 45 T CA -1.216 60.889 62.100 0.008 0.000 0.988 45 T CB 0.936 69.809 68.868 0.009 0.000 1.040 45 T HN 0.143 8.404 8.240 0.037 0.000 0.528 46 G N 2.349 111.153 108.800 0.006 0.000 2.594 46 G HA2 -0.369 nan 3.960 nan 0.000 0.297 46 G HA3 -0.369 nan 3.960 nan 0.000 0.297 46 G C -0.284 174.631 174.900 0.024 0.000 1.273 46 G CA 1.450 46.558 45.100 0.013 0.000 0.974 46 G HN 0.107 8.395 8.290 -0.004 0.000 0.552 47 N N -0.123 118.607 118.700 0.050 0.000 2.171 47 N HA 0.190 nan 4.740 nan 0.000 0.212 47 N C 0.586 176.193 175.510 0.161 0.000 1.184 47 N CA 0.046 53.146 53.050 0.082 0.000 0.888 47 N CB 1.649 40.172 38.487 0.060 0.000 1.038 47 N HN 0.021 8.429 8.380 0.047 0.000 0.517 48 L N -2.402 118.917 121.223 0.161 0.000 2.717 48 L HA 0.233 nan 4.340 nan 0.000 0.239 48 L C 0.026 177.042 176.870 0.244 0.000 1.086 48 L CA 0.044 55.026 54.840 0.236 0.000 0.897 48 L CB 1.178 43.296 42.059 0.098 0.000 1.214 48 L HN -0.022 8.272 8.230 0.106 0.000 0.508 49 G N -1.074 107.821 108.800 0.157 0.000 2.564 49 G HA2 -0.433 nan 3.960 nan 0.000 0.273 49 G HA3 -0.433 nan 3.960 nan 0.000 0.273 49 G C -0.215 174.729 174.900 0.074 0.000 1.242 49 G CA 0.767 45.951 45.100 0.139 0.000 0.951 49 G HN -0.388 7.972 8.290 0.116 0.000 0.564 50 T N -3.553 111.036 114.554 0.058 0.000 2.978 50 T HA -0.036 nan 4.350 nan 0.000 0.262 50 T C 1.132 175.756 174.700 -0.128 0.000 1.063 50 T CA 2.122 64.201 62.100 -0.035 0.000 1.140 50 T CB 0.399 69.238 68.868 -0.048 0.000 0.886 50 T HN -0.272 8.444 8.240 0.118 -0.406 0.470 51 L N -0.407 120.706 121.223 -0.182 0.000 2.298 51 L HA 0.281 nan 4.340 nan 0.000 0.209 51 L C 1.761 178.421 176.870 -0.349 0.000 1.084 51 L CA 0.969 55.606 54.840 -0.339 0.000 0.816 51 L CB -0.133 41.566 42.059 -0.601 0.000 0.967 51 L HN -0.389 7.792 8.230 -0.081 0.000 0.460 52 G N -0.068 108.496 108.800 -0.395 0.000 2.476 52 G HA2 -0.229 nan 3.960 nan 0.000 0.218 52 G HA3 -0.229 nan 3.960 nan 0.000 0.218 52 G C -1.834 172.928 174.900 -0.229 0.000 1.164 52 G CA 3.295 48.050 45.100 -0.575 0.000 0.768 52 G HN -0.255 7.922 8.290 -0.188 0.000 0.560 53 P HA -0.179 nan 4.420 nan 0.000 0.216 53 P C 1.815 179.068 177.300 -0.078 0.000 1.150 53 P CA 3.202 66.261 63.100 -0.068 0.000 0.837 53 P CB -0.261 31.409 31.700 -0.049 0.000 0.786 54 S N -1.077 114.556 115.700 -0.112 0.000 2.368 54 S HA -0.284 nan 4.470 nan 0.000 0.224 54 S C 2.226 176.765 174.600 -0.101 0.000 1.029 54 S CA 3.546 61.683 58.200 -0.105 0.000 0.988 54 S CB -0.328 62.794 63.200 -0.131 0.000 0.838 54 S HN -0.671 7.556 8.310 -0.139 0.000 0.462 55 I N 1.228 121.724 120.570 -0.124 0.000 2.252 55 I HA -0.472 nan 4.170 nan 0.000 0.245 55 I C 1.299 177.339 176.117 -0.128 0.000 1.102 55 I CA 3.661 64.886 61.300 -0.124 0.000 1.385 55 I CB -0.222 37.703 38.000 -0.126 0.000 1.064 55 I HN -0.746 7.367 8.210 -0.161 0.000 0.414 56 A N -0.806 121.973 122.820 -0.067 0.000 1.883 56 A HA -0.406 nan 4.320 nan 0.000 0.217 56 A C 1.932 179.510 177.584 -0.010 0.000 1.186 56 A CA 3.487 55.522 52.037 -0.003 0.000 0.624 56 A CB -0.911 18.125 19.000 0.059 0.000 0.822 56 A HN 0.134 8.246 8.150 -0.064 0.000 0.444 57 S N -1.788 113.898 115.700 -0.025 0.000 2.382 57 S HA -0.436 nan 4.470 nan 0.000 0.228 57 S C 2.393 176.970 174.600 -0.038 0.000 1.027 57 S CA 3.331 61.517 58.200 -0.022 0.000 0.991 57 S CB -0.369 62.814 63.200 -0.029 0.000 0.823 57 S HN -0.067 8.221 8.310 -0.036 0.000 0.469 58 N N 2.683 121.347 118.700 -0.060 0.000 2.270 58 N HA -0.163 nan 4.740 nan 0.000 0.181 58 N C 2.353 177.800 175.510 -0.107 0.000 1.016 58 N CA 2.834 55.836 53.050 -0.081 0.000 0.870 58 N CB -0.014 38.425 38.487 -0.080 0.000 0.979 58 N HN -0.766 7.566 8.380 -0.065 0.009 0.431 59 L N -0.008 121.166 121.223 -0.081 0.000 2.109 59 L HA -0.336 nan 4.340 nan 0.000 0.207 59 L C 1.649 178.532 176.870 0.023 0.000 1.086 59 L CA 3.484 58.305 54.840 -0.032 0.000 0.760 59 L CB -0.333 41.745 42.059 0.030 0.000 0.910 59 L HN -0.133 7.964 8.230 -0.078 0.086 0.437 60 E N -0.380 119.840 120.200 0.034 0.000 2.110 60 E HA -0.385 nan 4.350 nan 0.000 0.193 60 E C 3.026 179.625 176.600 -0.003 0.000 0.988 60 E CA 3.288 59.722 56.400 0.057 0.000 0.804 60 E CB -0.367 29.365 29.700 0.054 0.000 0.745 60 E HN 0.120 8.491 8.360 0.018 0.000 0.458 61 S N -0.067 115.601 115.700 -0.054 0.000 2.383 61 S HA -0.268 nan 4.470 nan 0.000 0.227 61 S C 1.348 175.862 174.600 -0.143 0.000 1.026 61 S CA 2.755 60.908 58.200 -0.079 0.000 0.981 61 S CB -0.028 63.124 63.200 -0.080 0.000 0.818 61 S HN -0.314 7.882 8.310 -0.055 0.081 0.472 62 A N 0.331 122.986 122.820 -0.274 0.000 1.898 62 A HA -0.080 nan 4.320 nan 0.000 0.214 62 A C 1.438 178.707 177.584 -0.525 0.000 1.183 62 A CA 2.683 54.419 52.037 -0.501 0.000 0.622 62 A CB 0.293 18.791 19.000 -0.837 0.000 0.824 62 A HN -0.564 7.327 8.150 -0.266 0.100 0.444 63 F N -5.275 114.664 119.950 -0.018 0.000 2.704 63 F HA 0.064 nan 4.527 nan 0.000 0.304 63 F C -0.297 175.498 175.800 -0.008 0.000 1.094 63 F CA -1.040 56.950 58.000 -0.017 0.000 1.275 63 F CB 1.461 40.448 39.000 -0.020 0.000 1.073 63 F HN -0.284 7.866 8.300 -0.250 0.000 0.586 64 G N -0.523 108.349 108.800 0.119 0.000 2.705 64 G HA2 -0.261 nan 3.960 nan 0.000 0.686 64 G HA3 -0.261 nan 3.960 nan 0.000 0.686 64 G C -0.375 174.593 174.900 0.113 0.000 1.285 64 G CA -0.836 44.317 45.100 0.088 0.000 0.800 64 G HN -0.539 7.693 8.290 0.056 0.092 0.611 65 K N 0.974 121.429 120.400 0.092 0.000 2.103 65 K HA -0.252 nan 4.320 nan 0.000 0.207 65 K C 0.354 177.042 176.600 0.146 0.000 1.048 65 K CA 2.668 59.023 56.287 0.113 0.000 0.930 65 K CB -0.175 32.377 32.500 0.088 0.000 0.716 65 K HN 0.432 8.724 8.250 0.070 0.000 0.444 66 D N -3.940 116.530 120.400 0.117 0.000 2.340 66 D HA 0.076 nan 4.640 nan 0.000 0.220 66 D C 0.663 176.991 176.300 0.046 0.000 1.039 66 D CA 0.790 54.862 54.000 0.121 0.000 0.866 66 D CB -0.520 40.337 40.800 0.094 0.000 0.913 66 D HN -0.007 8.419 8.370 0.093 0.000 0.523 67 G N -2.704 106.129 108.800 0.055 0.000 2.744 67 G HA2 0.036 nan 3.960 nan 0.000 0.211 67 G HA3 0.036 nan 3.960 nan 0.000 0.211 67 G C -2.016 172.850 174.900 -0.057 0.000 1.146 67 G CA 0.285 45.384 45.100 -0.001 0.000 0.787 67 G HN -0.482 7.678 8.290 0.100 0.189 0.534 68 V N -1.532 118.414 119.914 0.054 0.000 2.760 68 V HA 0.620 nan 4.120 nan 0.000 0.309 68 V C -1.968 174.296 176.094 0.283 0.000 1.077 68 V CA -1.940 60.409 62.300 0.083 0.000 0.910 68 V CB 2.336 34.276 31.823 0.194 0.000 1.008 68 V HN -0.828 7.439 8.190 0.129 0.000 0.424 69 W N 7.549 128.892 121.300 0.073 0.000 2.429 69 W HA 0.404 nan 4.660 nan 0.000 0.314 69 W C -1.218 175.377 176.519 0.127 0.000 1.062 69 W CA -3.929 53.463 57.345 0.078 0.000 1.211 69 W CB 1.936 31.426 29.460 0.050 0.000 1.305 69 W HN 0.633 8.944 8.180 0.219 0.000 0.476 70 I N 4.072 124.835 120.570 0.321 0.000 2.321 70 I HA 0.493 nan 4.170 nan 0.000 0.291 70 I C -1.817 174.385 176.117 0.142 0.000 0.998 70 I CA -2.150 59.316 61.300 0.277 0.000 1.227 70 I CB 0.071 38.214 38.000 0.240 0.000 1.368 70 I HN 0.483 9.219 8.210 0.268 -0.365 0.466 71 Q N 7.970 127.822 119.800 0.086 0.000 2.290 71 Q HA 0.538 nan 4.340 nan 0.000 0.269 71 Q C -1.558 174.417 176.000 -0.043 0.000 1.016 71 Q CA -1.933 53.869 55.803 -0.002 0.000 0.754 71 Q CB 3.549 32.271 28.738 -0.028 0.000 1.247 71 Q HN 0.772 9.094 8.270 0.087 0.000 0.451 72 G N 3.520 112.321 108.800 0.002 0.000 2.476 72 G HA2 0.523 nan 3.960 nan 0.000 0.286 72 G HA3 0.523 nan 3.960 nan 0.000 0.286 72 G C -1.709 173.185 174.900 -0.009 0.000 1.177 72 G CA -1.440 43.682 45.100 0.036 0.000 0.870 72 G HN 0.166 8.461 8.290 0.008 0.000 0.528 73 V N 2.016 121.931 119.914 0.002 0.000 2.353 73 V HA 0.116 nan 4.120 nan 0.000 0.264 73 V C -0.586 175.583 176.094 0.125 0.000 1.049 73 V CA 0.349 62.652 62.300 0.004 0.000 0.896 73 V CB -1.550 30.227 31.823 -0.078 0.000 1.025 73 V HN -0.029 8.175 8.190 0.024 0.000 0.475 74 G N 4.217 113.056 108.800 0.066 0.000 3.410 74 G HA2 0.289 nan 3.960 nan 0.000 0.189 74 G HA3 0.289 nan 3.960 nan 0.000 0.189 74 G C -0.533 174.403 174.900 0.059 0.000 1.404 74 G CA -0.467 44.669 45.100 0.061 0.000 0.898 74 G HN -0.423 7.880 8.290 0.021 0.000 0.650 75 G N 1.627 110.441 108.800 0.024 0.000 2.660 75 G HA2 -0.423 nan 3.960 nan 0.000 0.321 75 G HA3 -0.423 nan 3.960 nan 0.000 0.321 75 G C 1.082 176.001 174.900 0.032 0.000 1.246 75 G CA 1.083 46.195 45.100 0.020 0.000 1.000 75 G HN -0.169 8.127 8.290 0.010 0.000 0.550 76 A N 3.937 126.785 122.820 0.046 0.000 2.168 76 A HA -0.067 nan 4.320 nan 0.000 0.215 76 A C -0.026 177.624 177.584 0.110 0.000 1.152 76 A CA 1.003 53.073 52.037 0.056 0.000 0.716 76 A CB 0.299 19.327 19.000 0.047 0.000 0.794 76 A HN -0.236 8.281 8.150 0.040 -0.343 0.465 77 Y N 0.438 120.722 120.300 -0.026 0.000 2.585 77 Y HA -0.084 nan 4.550 nan 0.000 0.354 77 Y C -0.652 175.235 175.900 -0.021 0.000 1.024 77 Y CA -1.904 56.180 58.100 -0.028 0.000 1.321 77 Y CB -0.258 38.177 38.460 -0.041 0.000 1.151 77 Y HN -0.285 8.060 8.280 0.188 0.048 0.525 78 R N 7.874 128.244 120.500 -0.217 0.000 2.317 78 R HA -0.044 nan 4.340 nan 0.000 0.208 78 R C -0.783 175.258 176.300 -0.431 0.000 0.914 78 R CA -1.529 54.408 56.100 -0.273 0.000 1.060 78 R CB -0.555 29.676 30.300 -0.114 0.000 1.015 78 R HN -0.140 8.113 8.270 -0.028 0.000 0.498 79 A N -0.936 121.403 122.820 -0.801 0.000 2.687 79 A HA -0.266 nan 4.320 nan 0.000 0.299 79 A C -0.616 176.848 177.584 -0.200 0.000 1.497 79 A CA 0.569 52.245 52.037 -0.602 0.000 0.751 79 A CB -1.593 17.039 19.000 -0.614 0.000 1.048 79 A HN 0.091 7.517 8.150 -1.099 0.063 0.464 80 T N 1.320 115.810 114.554 -0.106 0.000 2.752 80 T HA 0.046 nan 4.350 nan 0.000 0.295 80 T C 1.179 175.870 174.700 -0.015 0.000 0.923 80 T CA 0.498 62.570 62.100 -0.047 0.000 1.112 80 T CB 0.274 69.127 68.868 -0.025 0.000 0.884 80 T HN 0.014 8.201 8.240 -0.089 0.000 0.525 81 L N 8.489 129.702 121.223 -0.016 0.000 2.010 81 L HA -0.308 nan 4.340 nan 0.000 0.219 81 L C 1.585 178.455 176.870 -0.000 0.000 1.077 81 L CA 3.413 58.250 54.840 -0.005 0.000 0.773 81 L CB -0.465 41.591 42.059 -0.004 0.000 0.892 81 L HN 0.626 8.841 8.230 -0.024 0.000 0.436 82 G N -5.203 103.596 108.800 -0.002 0.000 2.479 82 G HA2 -0.325 nan 3.960 nan 0.000 0.220 82 G HA3 -0.325 nan 3.960 nan 0.000 0.220 82 G C 1.361 176.264 174.900 0.005 0.000 1.115 82 G CA 1.840 46.939 45.100 -0.001 0.000 0.757 82 G HN 0.291 8.578 8.290 -0.004 0.000 0.560 83 D N 1.669 122.077 120.400 0.014 0.000 2.378 83 D HA -0.108 nan 4.640 nan 0.000 0.222 83 D C 2.149 178.462 176.300 0.022 0.000 0.980 83 D CA 2.056 56.071 54.000 0.025 0.000 0.907 83 D CB -0.651 40.178 40.800 0.048 0.000 0.899 83 D HN -0.262 7.969 8.370 0.014 0.147 0.527 84 N N 0.008 118.716 118.700 0.013 0.000 2.364 84 N HA -0.245 nan 4.740 nan 0.000 0.183 84 N C 0.270 175.776 175.510 -0.007 0.000 1.022 84 N CA 2.357 55.408 53.050 0.003 0.000 0.883 84 N CB -0.416 38.064 38.487 -0.012 0.000 0.965 84 N HN -0.225 8.095 8.380 0.010 0.067 0.438 85 A N -3.046 119.770 122.820 -0.006 0.000 2.218 85 A HA 0.029 nan 4.320 nan 0.000 0.209 85 A C 0.272 177.852 177.584 -0.006 0.000 1.168 85 A CA -0.126 51.906 52.037 -0.009 0.000 0.804 85 A CB 0.431 19.425 19.000 -0.009 0.000 0.834 85 A HN -0.689 7.419 8.150 -0.002 0.041 0.482 86 L N -0.811 120.412 121.223 -0.001 0.000 2.464 86 L HA 0.090 nan 4.340 nan 0.000 0.264 86 L C -0.526 176.342 176.870 -0.004 0.000 1.199 86 L CA -1.712 53.128 54.840 0.000 0.000 0.818 86 L CB -0.812 41.252 42.059 0.007 0.000 1.102 86 L HN -0.612 7.452 8.230 0.003 0.168 0.473 87 P HA -0.301 nan 4.420 nan 0.000 0.219 87 P C 0.722 178.017 177.300 -0.009 0.000 1.161 87 P CA 2.874 65.970 63.100 -0.007 0.000 0.909 87 P CB 0.023 31.720 31.700 -0.004 0.000 0.793 88 R N -6.334 114.163 120.500 -0.005 0.000 2.334 88 R HA 0.038 nan 4.340 nan 0.000 0.220 88 R C 0.340 176.638 176.300 -0.003 0.000 0.917 88 R CA -0.482 55.616 56.100 -0.004 0.000 1.073 88 R CB -0.246 30.053 30.300 -0.002 0.000 1.056 88 R HN 0.100 8.369 8.270 -0.002 0.000 0.506 89 G N -2.209 106.589 108.800 -0.004 0.000 2.159 89 G HA2 -0.256 nan 3.960 nan 0.000 0.256 89 G HA3 -0.256 nan 3.960 nan 0.000 0.256 89 G C -1.991 172.917 174.900 0.013 0.000 0.977 89 G CA 0.189 45.288 45.100 -0.000 0.000 0.652 89 G HN 0.014 8.110 8.290 -0.005 0.191 0.531 90 T N -3.020 111.542 114.554 0.014 0.000 2.677 90 T HA 0.191 nan 4.350 nan 0.000 0.305 90 T C -1.982 172.734 174.700 0.026 0.000 1.569 90 T CA -1.038 61.081 62.100 0.030 0.000 0.984 90 T CB 2.174 71.042 68.868 -0.001 0.000 1.629 90 T HN -0.869 7.324 8.240 0.007 0.052 0.494 91 S N 0.243 115.970 115.700 0.045 0.000 2.652 91 S HA 0.358 nan 4.470 nan 0.000 0.270 91 S C 1.577 176.188 174.600 0.018 0.000 1.243 91 S CA -1.137 57.084 58.200 0.035 0.000 0.999 91 S CB 1.377 64.608 63.200 0.052 0.000 0.973 91 S HN 0.412 8.769 8.310 0.078 0.000 0.544 92 S N 3.435 119.143 115.700 0.014 0.000 2.368 92 S HA -0.277 nan 4.470 nan 0.000 0.225 92 S C 1.716 176.322 174.600 0.010 0.000 1.030 92 S CA 3.203 61.408 58.200 0.008 0.000 0.999 92 S CB -0.337 62.868 63.200 0.008 0.000 0.844 92 S HN 0.628 8.948 8.310 0.016 0.000 0.459 93 A N 1.089 123.921 122.820 0.021 0.000 1.940 93 A HA -0.183 nan 4.320 nan 0.000 0.219 93 A C 1.682 179.284 177.584 0.030 0.000 1.176 93 A CA 2.689 54.742 52.037 0.026 0.000 0.631 93 A CB -0.998 18.022 19.000 0.034 0.000 0.814 93 A HN 0.155 8.319 8.150 0.023 0.000 0.446 94 A N -1.469 121.375 122.820 0.040 0.000 1.898 94 A HA -0.275 nan 4.320 nan 0.000 0.216 94 A C 1.987 179.527 177.584 -0.074 0.000 1.181 94 A CA 2.796 54.841 52.037 0.013 0.000 0.620 94 A CB -0.701 18.314 19.000 0.024 0.000 0.819 94 A HN -0.613 7.471 8.150 0.049 0.096 0.442 95 I N -1.254 119.283 120.570 -0.055 0.000 2.226 95 I HA -0.593 nan 4.170 nan 0.000 0.245 95 I C 1.654 177.759 176.117 -0.019 0.000 1.100 95 I CA 4.090 65.361 61.300 -0.048 0.000 1.374 95 I CB -0.289 37.696 38.000 -0.026 0.000 1.057 95 I HN -0.535 7.656 8.210 -0.032 0.000 0.413 96 R N -0.552 119.943 120.500 -0.007 0.000 2.096 96 R HA -0.452 nan 4.340 nan 0.000 0.235 96 R C 2.000 178.301 176.300 0.001 0.000 1.127 96 R CA 4.036 60.139 56.100 0.004 0.000 0.968 96 R CB -0.294 30.011 30.300 0.008 0.000 0.861 96 R HN -0.025 8.242 8.270 -0.005 0.000 0.440 97 E N -0.384 119.810 120.200 -0.010 0.000 2.047 97 E HA -0.279 nan 4.350 nan 0.000 0.191 97 E C 2.243 178.811 176.600 -0.052 0.000 0.987 97 E CA 2.733 59.122 56.400 -0.018 0.000 0.799 97 E CB -0.445 29.255 29.700 0.001 0.000 0.752 97 E HN -0.458 7.802 8.360 -0.008 0.095 0.449 98 M N 0.219 119.770 119.600 -0.081 0.000 2.175 98 M HA -0.308 nan 4.480 nan 0.000 0.264 98 M C 2.046 178.331 176.300 -0.025 0.000 1.063 98 M CA 3.817 59.036 55.300 -0.135 0.000 1.119 98 M CB 0.070 32.573 32.600 -0.161 0.000 1.377 98 M HN -0.380 7.861 8.290 -0.082 0.000 0.415 99 L N -2.251 119.019 121.223 0.077 0.000 2.046 99 L HA -0.411 nan 4.340 nan 0.000 0.208 99 L C 2.032 178.974 176.870 0.119 0.000 1.077 99 L CA 2.906 57.844 54.840 0.165 0.000 0.747 99 L CB -0.503 41.608 42.059 0.087 0.000 0.896 99 L HN 0.408 8.659 8.230 0.035 0.000 0.432 100 G N -1.804 107.022 108.800 0.043 0.000 2.432 100 G HA2 -0.332 nan 3.960 nan 0.000 0.219 100 G HA3 -0.332 nan 3.960 nan 0.000 0.219 100 G C 1.159 176.066 174.900 0.012 0.000 1.135 100 G CA 2.030 47.146 45.100 0.027 0.000 0.767 100 G HN -0.165 8.137 8.290 0.024 0.003 0.550 101 L N 1.070 122.262 121.223 -0.052 0.000 2.072 101 L HA -0.323 nan 4.340 nan 0.000 0.205 101 L C 2.074 178.897 176.870 -0.078 0.000 1.079 101 L CA 2.586 57.357 54.840 -0.115 0.000 0.752 101 L CB -0.189 41.724 42.059 -0.243 0.000 0.906 101 L HN -0.595 7.473 8.230 -0.074 0.118 0.436 102 F N -0.878 119.067 119.950 -0.008 0.000 2.134 102 F HA -0.444 nan 4.527 nan 0.000 0.299 102 F C 2.393 178.200 175.800 0.011 0.000 1.097 102 F CA 4.171 62.171 58.000 -0.001 0.000 1.264 102 F CB -0.749 38.241 39.000 -0.016 0.000 1.001 102 F HN -0.336 7.947 8.300 -0.028 0.000 0.479 103 Q N -1.613 118.305 119.800 0.197 0.000 2.119 103 Q HA -0.407 nan 4.340 nan 0.000 0.201 103 Q C 2.359 178.412 176.000 0.089 0.000 0.972 103 Q CA 3.365 59.239 55.803 0.117 0.000 0.847 103 Q CB -0.331 28.456 28.738 0.083 0.000 0.903 103 Q HN 0.087 8.475 8.270 0.196 0.000 0.433 104 Q N -0.025 119.820 119.800 0.074 0.000 2.119 104 Q HA -0.305 nan 4.340 nan 0.000 0.201 104 Q C 2.149 178.203 176.000 0.090 0.000 0.972 104 Q CA 2.892 58.732 55.803 0.062 0.000 0.847 104 Q CB -0.030 28.730 28.738 0.036 0.000 0.903 104 Q HN -0.088 8.139 8.270 0.066 0.082 0.433 105 A N -0.827 122.057 122.820 0.108 0.000 1.898 105 A HA -0.332 nan 4.320 nan 0.000 0.216 105 A C 2.008 179.661 177.584 0.115 0.000 1.181 105 A CA 3.173 55.291 52.037 0.136 0.000 0.620 105 A CB -0.878 18.214 19.000 0.153 0.000 0.819 105 A HN 0.055 8.184 8.150 0.101 0.082 0.442 106 N N -3.571 115.194 118.700 0.109 0.000 2.166 106 N HA -0.284 nan 4.740 nan 0.000 0.186 106 N C 1.705 177.251 175.510 0.060 0.000 1.019 106 N CA 2.933 56.030 53.050 0.079 0.000 0.856 106 N CB 0.366 38.897 38.487 0.074 0.000 0.993 106 N HN -0.180 8.277 8.380 0.129 0.000 0.426 107 T N -4.389 110.203 114.554 0.064 0.000 2.894 107 T HA -0.040 nan 4.350 nan 0.000 0.258 107 T C 1.249 175.984 174.700 0.059 0.000 1.043 107 T CA 1.963 64.094 62.100 0.053 0.000 1.141 107 T CB 0.060 68.957 68.868 0.047 0.000 0.873 107 T HN -0.398 7.885 8.240 0.072 0.000 0.449 108 K N 1.445 121.894 120.400 0.082 0.000 2.057 108 K HA -0.127 nan 4.320 nan 0.000 0.206 108 K C -0.014 176.644 176.600 0.096 0.000 1.050 108 K CA 2.502 58.853 56.287 0.107 0.000 0.935 108 K CB 1.109 33.706 32.500 0.161 0.000 0.715 108 K HN -0.253 8.050 8.250 0.088 0.000 0.439 109 c N -0.370 118.276 118.600 0.077 0.000 3.188 109 c HA 0.560 nan 4.570 nan 0.000 0.230 109 c C -1.536 172.556 174.090 0.004 0.000 1.239 109 c CA -2.881 53.456 56.329 0.014 0.000 1.494 109 c CB -1.449 41.034 42.510 -0.045 0.000 1.798 109 c HN -0.090 8.088 8.230 0.090 0.106 0.458 110 P HA -0.226 nan 4.420 nan 0.000 0.218 110 P C -0.128 177.165 177.300 -0.011 0.000 1.146 110 P CA 2.332 65.435 63.100 0.005 0.000 0.813 110 P CB -0.076 31.627 31.700 0.005 0.000 0.778 111 D N -4.624 115.758 120.400 -0.031 0.000 2.349 111 D HA 0.025 nan 4.640 nan 0.000 0.214 111 D C -0.926 175.335 176.300 -0.064 0.000 1.063 111 D CA -0.312 53.662 54.000 -0.044 0.000 0.847 111 D CB -0.495 40.276 40.800 -0.049 0.000 0.933 111 D HN 0.194 8.507 8.370 -0.037 0.035 0.513 112 A N -0.058 122.719 122.820 -0.072 0.000 2.371 112 A HA 0.254 nan 4.320 nan 0.000 0.257 112 A C -0.046 177.502 177.584 -0.060 0.000 1.089 112 A CA 0.061 52.038 52.037 -0.099 0.000 0.794 112 A CB 0.570 19.499 19.000 -0.118 0.000 1.029 112 A HN -0.648 7.413 8.150 -0.057 0.055 0.488 113 T N 4.092 118.596 114.554 -0.084 0.000 2.806 113 T HA 0.290 nan 4.350 nan 0.000 0.290 113 T C -0.767 173.928 174.700 -0.008 0.000 0.966 113 T CA 0.678 62.747 62.100 -0.051 0.000 1.060 113 T CB 0.477 69.289 68.868 -0.092 0.000 0.927 113 T HN 0.343 8.504 8.240 -0.132 0.000 0.485 114 L N 4.964 126.224 121.223 0.061 0.000 2.344 114 L HA 1.030 nan 4.340 nan 0.000 0.272 114 L C -1.305 175.677 176.870 0.186 0.000 1.035 114 L CA -1.079 53.848 54.840 0.145 0.000 0.807 114 L CB 1.612 43.796 42.059 0.208 0.000 1.237 114 L HN 0.147 8.411 8.230 0.056 0.000 0.442 115 I N -6.156 114.586 120.570 0.286 0.000 2.894 115 I HA 0.934 nan 4.170 nan 0.000 0.302 115 I C -2.324 174.093 176.117 0.500 0.000 1.188 115 I CA -1.645 59.879 61.300 0.372 0.000 1.014 115 I CB 3.855 42.066 38.000 0.353 0.000 1.242 115 I HN 0.482 8.879 8.210 0.312 0.000 0.430 116 A N 0.238 123.341 122.820 0.473 0.000 2.593 116 A HA 0.974 nan 4.320 nan 0.000 0.290 116 A C -2.227 175.600 177.584 0.405 0.000 1.126 116 A CA -1.491 50.735 52.037 0.315 0.000 0.695 116 A CB 3.640 22.807 19.000 0.279 0.000 1.290 116 A HN 0.409 8.820 8.150 0.435 0.000 0.414 117 G N -3.578 105.360 108.800 0.230 0.000 2.576 117 G HA2 0.691 nan 3.960 nan 0.000 0.290 117 G HA3 0.691 nan 3.960 nan 0.000 0.290 117 G C -2.738 172.191 174.900 0.049 0.000 1.442 117 G CA 0.049 45.362 45.100 0.354 0.000 0.792 117 G HN -0.125 8.158 8.290 -0.012 0.000 0.491 118 G N -2.726 106.123 108.800 0.081 0.000 2.667 118 G HA2 0.607 nan 3.960 nan 0.000 0.294 118 G HA3 0.607 nan 3.960 nan 0.000 0.294 118 G C -3.562 171.475 174.900 0.229 0.000 1.467 118 G CA 0.249 45.249 45.100 -0.166 0.000 0.852 118 G HN -0.123 8.314 8.290 0.245 0.000 0.521 119 Y N 3.320 123.636 120.300 0.028 0.000 2.376 119 Y HA 0.661 nan 4.550 nan 0.000 0.340 119 Y C -1.231 174.744 175.900 0.124 0.000 0.965 119 Y CA -3.271 54.926 58.100 0.162 0.000 1.078 119 Y CB 2.764 41.316 38.460 0.154 0.000 1.193 119 Y HN -0.091 8.186 8.280 -0.005 0.000 0.452 120 S N 6.395 122.005 115.700 -0.150 0.000 4.114 120 S HA -0.586 nan 4.470 nan 0.000 0.618 120 S C 0.687 175.279 174.600 -0.013 0.000 1.937 120 S CA 2.666 60.767 58.200 -0.164 0.000 4.228 120 S CB -0.488 62.352 63.200 -0.600 0.000 0.216 120 S HN 0.632 9.038 8.310 0.159 0.000 0.528 121 Q N 4.294 124.083 119.800 -0.019 0.000 2.181 121 Q HA -0.230 nan 4.340 nan 0.000 0.205 121 Q C 1.879 177.899 176.000 0.032 0.000 0.980 121 Q CA 2.544 58.377 55.803 0.049 0.000 0.862 121 Q CB -0.312 28.494 28.738 0.112 0.000 0.905 121 Q HN 0.494 8.727 8.270 -0.061 0.000 0.429 122 G N -2.617 106.199 108.800 0.027 0.000 2.432 122 G HA2 -0.292 nan 3.960 nan 0.000 0.219 122 G HA3 -0.292 nan 3.960 nan 0.000 0.219 122 G C 0.321 175.158 174.900 -0.104 0.000 1.135 122 G CA 1.608 46.654 45.100 -0.090 0.000 0.767 122 G HN 0.139 8.445 8.290 0.036 0.006 0.550 123 A N 1.761 124.584 122.820 0.006 0.000 1.929 123 A HA -0.112 nan 4.320 nan 0.000 0.216 123 A C 1.705 179.340 177.584 0.085 0.000 1.176 123 A CA 2.694 54.750 52.037 0.033 0.000 0.628 123 A CB -0.731 18.358 19.000 0.149 0.000 0.816 123 A HN -0.325 7.613 8.150 0.040 0.236 0.444 124 A N -0.776 122.128 122.820 0.141 0.000 1.898 124 A HA -0.224 nan 4.320 nan 0.000 0.216 124 A C 1.716 179.315 177.584 0.026 0.000 1.181 124 A CA 2.855 54.977 52.037 0.141 0.000 0.620 124 A CB -0.677 18.367 19.000 0.074 0.000 0.819 124 A HN -0.512 7.631 8.150 0.116 0.077 0.442 125 L N -0.901 120.281 121.223 -0.069 0.000 2.017 125 L HA -0.350 nan 4.340 nan 0.000 0.208 125 L C 1.617 178.415 176.870 -0.120 0.000 1.073 125 L CA 2.717 57.461 54.840 -0.160 0.000 0.745 125 L CB -0.776 41.052 42.059 -0.385 0.000 0.894 125 L HN 0.161 8.278 8.230 -0.073 0.069 0.432 126 A N -1.573 121.175 122.820 -0.120 0.000 1.877 126 A HA -0.418 nan 4.320 nan 0.000 0.216 126 A C 1.813 179.352 177.584 -0.075 0.000 1.186 126 A CA 3.270 55.258 52.037 -0.081 0.000 0.620 126 A CB -1.102 17.834 19.000 -0.106 0.000 0.822 126 A HN 0.219 8.180 8.150 -0.137 0.107 0.443 127 A N -2.241 120.539 122.820 -0.067 0.000 1.902 127 A HA -0.300 nan 4.320 nan 0.000 0.217 127 A C 1.960 179.533 177.584 -0.018 0.000 1.181 127 A CA 2.864 54.876 52.037 -0.041 0.000 0.623 127 A CB -0.665 18.397 19.000 0.103 0.000 0.818 127 A HN -0.061 8.061 8.150 -0.047 0.000 0.443 128 A N -2.066 120.753 122.820 -0.003 0.000 1.898 128 A HA -0.318 nan 4.320 nan 0.000 0.216 128 A C 2.241 179.813 177.584 -0.020 0.000 1.181 128 A CA 2.955 54.987 52.037 -0.007 0.000 0.620 128 A CB -0.760 18.234 19.000 -0.010 0.000 0.819 128 A HN 0.257 8.409 8.150 0.003 0.000 0.442 129 S N 0.015 115.705 115.700 -0.017 0.000 2.356 129 S HA -0.395 nan 4.470 nan 0.000 0.223 129 S C 2.236 176.804 174.600 -0.052 0.000 1.032 129 S CA 3.716 61.926 58.200 0.017 0.000 1.005 129 S CB -0.017 63.259 63.200 0.127 0.000 0.867 129 S HN -0.181 8.115 8.310 -0.023 0.000 0.449 130 I N 1.267 121.762 120.570 -0.125 0.000 2.286 130 I HA -0.530 nan 4.170 nan 0.000 0.248 130 I C 1.119 177.144 176.117 -0.153 0.000 1.115 130 I CA 4.151 65.293 61.300 -0.263 0.000 1.392 130 I CB -0.206 37.562 38.000 -0.387 0.000 1.065 130 I HN 0.047 8.205 8.210 -0.088 0.000 0.418 131 E N 0.183 120.333 120.200 -0.083 0.000 2.110 131 E HA -0.404 nan 4.350 nan 0.000 0.193 131 E C 2.210 178.791 176.600 -0.032 0.000 0.988 131 E CA 3.408 59.787 56.400 -0.035 0.000 0.804 131 E CB -0.163 29.531 29.700 -0.009 0.000 0.745 131 E HN -0.342 7.972 8.360 -0.076 0.000 0.458 132 D N -1.564 118.815 120.400 -0.035 0.000 2.323 132 D HA -0.097 nan 4.640 nan 0.000 0.209 132 D C 0.863 177.143 176.300 -0.033 0.000 0.973 132 D CA 1.332 55.318 54.000 -0.024 0.000 0.874 132 D CB 0.233 41.026 40.800 -0.012 0.000 0.930 132 D HN -0.689 7.570 8.370 -0.039 0.087 0.521 133 L N 1.792 122.975 121.223 -0.067 0.000 2.485 133 L HA -0.138 nan 4.340 nan 0.000 0.275 133 L C -1.073 175.761 176.870 -0.061 0.000 1.207 133 L CA 0.161 54.950 54.840 -0.086 0.000 0.855 133 L CB 1.072 43.004 42.059 -0.212 0.000 1.114 133 L HN -0.541 7.490 8.230 -0.089 0.145 0.485 134 D N 1.345 121.721 120.400 -0.041 0.000 2.414 134 D HA -0.006 nan 4.640 nan 0.000 0.242 134 D C 1.255 177.534 176.300 -0.034 0.000 1.129 134 D CA 0.387 54.371 54.000 -0.026 0.000 0.885 134 D CB 0.941 41.734 40.800 -0.012 0.000 1.198 134 D HN -0.067 8.284 8.370 -0.032 0.000 0.437 135 S N 2.767 118.454 115.700 -0.022 0.000 2.392 135 S HA -0.425 nan 4.470 nan 0.000 0.232 135 S C 1.528 176.117 174.600 -0.018 0.000 1.041 135 S CA 2.818 61.008 58.200 -0.017 0.000 1.026 135 S CB -0.303 62.892 63.200 -0.009 0.000 0.845 135 S HN 0.370 8.671 8.310 -0.016 0.000 0.465 136 A N 1.319 124.130 122.820 -0.015 0.000 1.940 136 A HA -0.198 nan 4.320 nan 0.000 0.219 136 A C 1.149 178.724 177.584 -0.013 0.000 1.176 136 A CA 2.489 54.520 52.037 -0.010 0.000 0.631 136 A CB -0.635 18.361 19.000 -0.005 0.000 0.814 136 A HN -0.280 7.931 8.150 -0.013 -0.069 0.446 137 I N -3.482 117.073 120.570 -0.026 0.000 2.400 137 I HA -0.212 nan 4.170 nan 0.000 0.248 137 I C 2.159 178.226 176.117 -0.083 0.000 1.109 137 I CA 2.434 63.711 61.300 -0.037 0.000 1.425 137 I CB 0.255 38.233 38.000 -0.036 0.000 1.094 137 I HN -0.723 7.586 8.210 -0.029 -0.116 0.425 138 R N 1.011 121.446 120.500 -0.109 0.000 2.105 138 R HA -0.399 nan 4.340 nan 0.000 0.239 138 R C 2.303 178.613 176.300 0.017 0.000 1.135 138 R CA 3.836 59.870 56.100 -0.109 0.000 0.967 138 R CB -0.247 30.015 30.300 -0.064 0.000 0.861 138 R HN -0.177 8.039 8.270 -0.091 0.000 0.442 139 D N -1.428 118.979 120.400 0.011 0.000 2.350 139 D HA -0.083 nan 4.640 nan 0.000 0.216 139 D C 1.420 177.732 176.300 0.020 0.000 0.968 139 D CA 2.463 56.474 54.000 0.018 0.000 0.894 139 D CB -0.741 40.057 40.800 -0.004 0.000 0.909 139 D HN 0.070 8.425 8.370 -0.009 0.009 0.520 140 K N -1.275 119.137 120.400 0.020 0.000 2.400 140 K HA -0.012 nan 4.320 nan 0.000 0.194 140 K C -0.243 176.392 176.600 0.059 0.000 1.033 140 K CA 0.444 56.747 56.287 0.027 0.000 1.021 140 K CB 0.723 33.237 32.500 0.024 0.000 0.808 140 K HN -0.305 7.762 8.250 0.004 0.185 0.505 141 I N 0.864 121.489 120.570 0.092 0.000 2.329 141 I HA -0.115 nan 4.170 nan 0.000 0.295 141 I C 0.164 176.404 176.117 0.204 0.000 1.109 141 I CA -0.115 61.281 61.300 0.159 0.000 1.297 141 I CB -0.891 37.186 38.000 0.129 0.000 1.433 141 I HN -0.444 7.652 8.210 0.080 0.162 0.509 142 A N 8.795 131.693 122.820 0.130 0.000 2.015 142 A HA -0.088 nan 4.320 nan 0.000 0.219 142 A C -0.841 176.802 177.584 0.099 0.000 1.163 142 A CA 1.877 53.958 52.037 0.072 0.000 0.646 142 A CB 0.311 19.319 19.000 0.013 0.000 0.806 142 A HN 0.520 8.738 8.150 0.113 0.000 0.448 143 G N -6.463 102.465 108.800 0.214 0.000 2.702 143 G HA2 0.189 nan 3.960 nan 0.000 0.296 143 G HA3 0.189 nan 3.960 nan 0.000 0.296 143 G C -2.745 172.397 174.900 0.404 0.000 1.463 143 G CA -0.193 45.088 45.100 0.301 0.000 0.890 143 G HN -0.839 7.567 8.290 0.238 0.027 0.534 144 T N 2.984 117.822 114.554 0.474 0.000 2.921 144 T HA 0.769 nan 4.350 nan 0.000 0.297 144 T C -1.500 173.325 174.700 0.208 0.000 1.013 144 T CA -0.371 61.900 62.100 0.284 0.000 0.990 144 T CB 2.787 71.679 68.868 0.040 0.000 1.023 144 T HN 0.360 8.961 8.240 0.601 0.000 0.447 145 V N 1.014 121.028 119.914 0.166 0.000 2.459 145 V HA 1.105 nan 4.120 nan 0.000 0.295 145 V C -2.042 173.957 176.094 -0.159 0.000 1.029 145 V CA -2.732 59.549 62.300 -0.033 0.000 0.874 145 V CB 1.227 33.074 31.823 0.039 0.000 0.985 145 V HN 0.513 8.864 8.190 0.269 0.000 0.438 146 L N 3.155 124.187 121.223 -0.318 0.000 2.381 146 L HA 0.797 nan 4.340 nan 0.000 0.274 146 L C -1.287 175.440 176.870 -0.238 0.000 0.988 146 L CA -1.163 53.518 54.840 -0.264 0.000 0.824 146 L CB 2.737 44.527 42.059 -0.448 0.000 1.263 146 L HN 0.492 8.507 8.230 -0.358 0.000 0.410 147 F N 0.669 120.656 119.950 0.063 0.000 2.469 147 F HA 0.549 nan 4.527 nan 0.000 0.332 147 F C 0.590 176.314 175.800 -0.126 0.000 1.103 147 F CA -1.551 56.338 58.000 -0.185 0.000 0.979 147 F CB 1.487 40.280 39.000 -0.345 0.000 1.137 147 F HN 0.731 9.225 8.300 0.323 0.000 0.463 148 G N 3.122 111.849 108.800 -0.121 0.000 2.393 148 G HA2 -0.546 nan 3.960 nan 0.000 0.299 148 G HA3 -0.546 nan 3.960 nan 0.000 0.299 148 G C -0.999 174.120 174.900 0.366 0.000 0.990 148 G CA 0.699 45.989 45.100 0.316 0.000 1.118 148 G HN 0.562 8.611 8.290 -0.402 0.000 0.513 149 Y N 1.341 121.719 120.300 0.129 0.000 2.754 149 Y HA -0.181 nan 4.550 nan 0.000 0.349 149 Y C 0.420 176.363 175.900 0.071 0.000 1.179 149 Y CA -2.225 55.921 58.100 0.077 0.000 1.538 149 Y CB -0.218 38.262 38.460 0.034 0.000 1.200 149 Y HN -0.554 7.938 8.280 0.354 0.000 0.522 150 T N 4.116 118.725 114.554 0.092 0.000 2.977 150 T HA -0.217 nan 4.350 nan 0.000 0.271 150 T C 0.043 174.601 174.700 -0.238 0.000 1.105 150 T CA 1.865 63.929 62.100 -0.060 0.000 1.116 150 T CB -0.426 68.432 68.868 -0.015 0.000 0.878 150 T HN 0.048 8.419 8.240 0.219 0.000 0.509 151 K N -2.328 117.733 120.400 -0.565 0.000 2.514 151 K HA 0.286 nan 4.320 nan 0.000 0.207 151 K C -0.125 175.940 176.600 -0.892 0.000 1.035 151 K CA -1.327 54.595 56.287 -0.607 0.000 1.113 151 K CB -0.853 31.403 32.500 -0.407 0.000 0.846 151 K HN -0.304 7.466 8.250 -0.732 0.042 0.491 152 N N 2.005 120.171 118.700 -0.890 0.000 2.043 152 N HA -0.323 nan 4.740 nan 0.000 0.193 152 N C 1.126 176.517 175.510 -0.198 0.000 1.037 152 N CA 3.805 56.570 53.050 -0.477 0.000 0.851 152 N CB -0.233 38.188 38.487 -0.111 0.000 1.027 152 N HN -0.283 7.524 8.380 -0.690 0.160 0.422 153 L N -1.406 119.726 121.223 -0.151 0.000 2.027 153 L HA -0.308 nan 4.340 nan 0.000 0.206 153 L C 1.652 178.473 176.870 -0.081 0.000 1.074 153 L CA 3.595 58.387 54.840 -0.081 0.000 0.745 153 L CB -0.408 41.616 42.059 -0.059 0.000 0.898 153 L HN 0.140 8.269 8.230 -0.168 0.000 0.433 154 Q N -1.627 118.106 119.800 -0.112 0.000 2.135 154 Q HA -0.366 nan 4.340 nan 0.000 0.204 154 Q C 1.443 177.405 176.000 -0.063 0.000 0.981 154 Q CA 3.115 58.868 55.803 -0.084 0.000 0.856 154 Q CB -0.434 28.247 28.738 -0.095 0.000 0.902 154 Q HN 0.177 8.357 8.270 -0.149 0.000 0.425 155 N N -3.768 114.883 118.700 -0.083 0.000 2.270 155 N HA 0.134 nan 4.740 nan 0.000 0.198 155 N C -1.409 174.116 175.510 0.025 0.000 1.117 155 N CA -0.434 52.610 53.050 -0.009 0.000 0.845 155 N CB 0.360 38.873 38.487 0.043 0.000 0.980 155 N HN -0.172 8.112 8.380 -0.161 0.000 0.486 156 R N -3.443 117.057 120.500 0.000 0.000 3.416 156 R HA -0.403 nan 4.340 nan 0.000 0.263 156 R C 0.379 176.710 176.300 0.052 0.000 1.053 156 R CA 0.309 56.420 56.100 0.018 0.000 0.705 156 R CB -3.180 27.130 30.300 0.017 0.000 1.124 156 R HN -0.070 7.982 8.270 -0.032 0.199 0.444 157 G N -4.551 104.304 108.800 0.093 0.000 2.153 157 G HA2 -0.410 nan 3.960 nan 0.000 0.252 157 G HA3 -0.410 nan 3.960 nan 0.000 0.252 157 G C -0.627 174.376 174.900 0.173 0.000 0.994 157 G CA 0.405 45.600 45.100 0.158 0.000 0.698 157 G HN 0.497 8.712 8.290 0.059 0.110 0.521 158 R N -1.862 118.754 120.500 0.194 0.000 2.919 158 R HA 0.394 nan 4.340 nan 0.000 0.260 158 R C -1.700 174.717 176.300 0.194 0.000 1.067 158 R CA -2.603 53.586 56.100 0.149 0.000 1.003 158 R CB 2.730 33.090 30.300 0.099 0.000 1.192 158 R HN -0.539 7.688 8.270 0.187 0.155 0.488 159 I N 1.760 122.414 120.570 0.141 0.000 2.339 159 I HA 0.330 nan 4.170 nan 0.000 0.290 159 I C -2.103 174.087 176.117 0.122 0.000 0.994 159 I CA -3.445 57.920 61.300 0.108 0.000 1.191 159 I CB 1.639 39.644 38.000 0.009 0.000 1.343 159 I HN 0.490 8.791 8.210 0.152 0.000 0.458 160 P HA -0.136 nan 4.420 nan 0.000 0.264 160 P C -1.500 175.847 177.300 0.078 0.000 1.183 160 P CA 1.003 64.146 63.100 0.071 0.000 0.763 160 P CB 0.192 31.921 31.700 0.047 0.000 0.807 161 N N -3.543 115.201 118.700 0.073 0.000 2.800 161 N HA -0.457 nan 4.740 nan 0.000 0.250 161 N C -2.102 173.486 175.510 0.131 0.000 1.078 161 N CA 1.317 54.410 53.050 0.071 0.000 0.804 161 N CB -1.364 37.152 38.487 0.047 0.000 1.135 161 N HN 0.280 8.696 8.380 0.060 0.000 0.565 162 Y N 0.245 120.534 120.300 -0.018 0.000 2.425 162 Y HA 0.322 nan 4.550 nan 0.000 0.344 162 Y C -2.537 173.357 175.900 -0.009 0.000 0.969 162 Y CA -2.768 55.319 58.100 -0.022 0.000 1.052 162 Y CB 2.814 41.255 38.460 -0.031 0.000 1.215 162 Y HN -0.683 7.665 8.280 0.185 0.044 0.451 163 P HA -0.023 nan 4.420 nan 0.000 0.268 163 P C -0.465 176.723 177.300 -0.187 0.000 1.205 163 P CA -0.083 62.854 63.100 -0.272 0.000 0.771 163 P CB 0.954 32.473 31.700 -0.301 0.000 0.858 164 A N 3.729 126.506 122.820 -0.071 0.000 1.972 164 A HA -0.231 nan 4.320 nan 0.000 0.219 164 A C 1.921 179.502 177.584 -0.004 0.000 1.169 164 A CA 2.819 54.845 52.037 -0.019 0.000 0.635 164 A CB -0.693 18.301 19.000 -0.010 0.000 0.810 164 A HN 0.427 8.539 8.150 -0.063 0.000 0.446 165 D N -4.622 115.764 120.400 -0.023 0.000 2.310 165 D HA -0.235 nan 4.640 nan 0.000 0.212 165 D C 1.155 177.513 176.300 0.097 0.000 0.965 165 D CA 2.378 56.394 54.000 0.027 0.000 0.879 165 D CB -0.804 39.990 40.800 -0.011 0.000 0.921 165 D HN 0.439 8.763 8.370 -0.056 0.013 0.510 166 R N -2.793 117.722 120.500 0.025 0.000 2.362 166 R HA 0.223 nan 4.340 nan 0.000 0.227 166 R C -0.981 175.565 176.300 0.411 0.000 0.905 166 R CA -0.447 55.725 56.100 0.120 0.000 1.067 166 R CB 0.815 30.995 30.300 -0.201 0.000 1.078 166 R HN -0.701 7.359 8.270 -0.098 0.151 0.516 167 T N 1.136 115.862 114.554 0.286 0.000 2.823 167 T HA 0.531 nan 4.350 nan 0.000 0.279 167 T C -1.409 173.169 174.700 -0.203 0.000 0.998 167 T CA -0.325 61.870 62.100 0.160 0.000 0.994 167 T CB 1.124 70.060 68.868 0.113 0.000 0.960 167 T HN -0.533 7.627 8.240 0.170 0.182 0.448 168 K N 7.224 127.321 120.400 -0.504 0.000 2.507 168 K HA 0.411 nan 4.320 nan 0.000 0.252 168 K C -2.238 173.939 176.600 -0.705 0.000 0.943 168 K CA -1.027 54.730 56.287 -0.883 0.000 0.808 168 K CB 3.413 34.909 32.500 -1.674 0.000 1.142 168 K HN 0.569 8.626 8.250 -0.321 0.000 0.426 169 V N 5.307 124.849 119.914 -0.619 0.000 2.435 169 V HA 0.604 nan 4.120 nan 0.000 0.290 169 V C -0.547 175.220 176.094 -0.543 0.000 1.030 169 V CA -1.070 60.969 62.300 -0.435 0.000 0.881 169 V CB 0.998 32.725 31.823 -0.160 0.000 0.983 169 V HN 0.290 8.123 8.190 -0.595 0.000 0.445 170 F N 6.984 126.838 119.950 -0.160 0.000 2.325 170 F HA 0.307 nan 4.527 nan 0.000 0.369 170 F C -1.631 174.255 175.800 0.144 0.000 1.095 170 F CA -1.579 56.424 58.000 0.004 0.000 1.082 170 F CB 1.512 40.521 39.000 0.016 0.000 1.289 170 F HN 0.960 9.205 8.300 -0.092 0.000 0.462 171 c N 5.640 124.457 118.600 0.362 0.000 2.344 171 c HA 0.312 nan 4.570 nan 0.000 0.326 171 c C -1.060 173.261 174.090 0.385 0.000 1.201 171 c CA -1.369 55.202 56.329 0.403 0.000 1.410 171 c CB 0.935 43.591 42.510 0.244 0.000 2.070 171 c HN 0.479 8.863 8.230 0.257 0.000 0.445 172 N N 6.785 125.760 118.700 0.458 0.000 2.508 172 N HA 0.053 nan 4.740 nan 0.000 0.264 172 N C 0.233 175.837 175.510 0.157 0.000 1.216 172 N CA 0.084 53.265 53.050 0.217 0.000 0.943 172 N CB 1.341 39.840 38.487 0.020 0.000 1.113 172 N HN 0.361 9.175 8.380 0.724 0.000 0.447 173 T N 1.288 115.903 114.554 0.102 0.000 2.853 173 T HA -0.086 nan 4.350 nan 0.000 0.298 173 T C 0.954 175.694 174.700 0.067 0.000 0.978 173 T CA 2.325 64.471 62.100 0.078 0.000 1.152 173 T CB 0.032 68.934 68.868 0.056 0.000 0.914 173 T HN 0.361 8.657 8.240 0.092 0.000 0.539 174 G N 7.270 116.110 108.800 0.067 0.000 2.175 174 G HA2 -0.340 nan 3.960 nan 0.000 0.244 174 G HA3 -0.340 nan 3.960 nan 0.000 0.244 174 G C -1.143 173.805 174.900 0.080 0.000 0.982 174 G CA -0.287 44.848 45.100 0.059 0.000 0.641 174 G HN 0.363 8.694 8.290 0.069 0.000 0.527 175 D N 1.900 122.373 120.400 0.122 0.000 2.422 175 D HA 0.170 nan 4.640 nan 0.000 0.227 175 D C 0.994 177.368 176.300 0.123 0.000 1.190 175 D CA -1.568 52.539 54.000 0.179 0.000 0.905 175 D CB -0.451 40.549 40.800 0.334 0.000 1.034 175 D HN -0.377 8.009 8.370 0.130 0.062 0.507 176 L N 5.099 126.360 121.223 0.063 0.000 2.189 176 L HA -0.387 nan 4.340 nan 0.000 0.214 176 L C 1.425 178.295 176.870 -0.000 0.000 1.097 176 L CA 2.439 57.292 54.840 0.022 0.000 0.764 176 L CB -0.452 41.606 42.059 -0.001 0.000 0.900 176 L HN -0.138 8.129 8.230 0.061 0.000 0.436 177 V N -5.456 114.446 119.914 -0.020 0.000 2.759 177 V HA -0.213 nan 4.120 nan 0.000 0.256 177 V C 1.764 177.863 176.094 0.007 0.000 1.080 177 V CA 2.639 64.914 62.300 -0.042 0.000 1.101 177 V CB -1.288 30.465 31.823 -0.115 0.000 0.698 177 V HN -0.464 7.881 8.190 -0.026 -0.170 0.477 178 c N -0.359 118.282 118.600 0.068 0.000 2.539 178 c HA 0.015 nan 4.570 nan 0.000 0.268 178 c C 1.090 175.191 174.090 0.019 0.000 1.395 178 c CA 1.905 58.274 56.329 0.065 0.000 1.757 178 c CB -1.323 41.274 42.510 0.144 0.000 1.851 178 c HN 0.065 8.213 8.230 0.102 0.143 0.545 179 T N -4.147 110.414 114.554 0.013 0.000 3.248 179 T HA 0.293 nan 4.350 nan 0.000 0.271 179 T C 0.696 175.385 174.700 -0.018 0.000 1.005 179 T CA -0.989 61.111 62.100 0.001 0.000 0.902 179 T CB -0.830 68.047 68.868 0.015 0.000 1.102 179 T HN -0.350 7.735 8.240 0.018 0.166 0.548 180 G N 0.930 109.708 108.800 -0.037 0.000 2.175 180 G HA2 -0.371 nan 3.960 nan 0.000 0.244 180 G HA3 -0.371 nan 3.960 nan 0.000 0.244 180 G C -0.893 173.983 174.900 -0.040 0.000 0.982 180 G CA -0.134 44.940 45.100 -0.044 0.000 0.641 180 G HN -0.276 7.921 8.290 -0.045 0.066 0.527 181 S N -0.691 114.987 115.700 -0.037 0.000 2.718 181 S HA 0.309 nan 4.470 nan 0.000 0.300 181 S C -0.159 174.408 174.600 -0.055 0.000 1.117 181 S CA -1.538 56.639 58.200 -0.038 0.000 1.002 181 S CB 1.348 64.531 63.200 -0.028 0.000 1.092 181 S HN -0.469 7.779 8.310 -0.033 0.042 0.542 182 L N 2.004 123.195 121.223 -0.054 0.000 2.906 182 L HA 0.235 nan 4.340 nan 0.000 0.255 182 L C -0.974 175.850 176.870 -0.077 0.000 1.166 182 L CA -0.417 54.382 54.840 -0.069 0.000 0.977 182 L CB 0.773 42.802 42.059 -0.050 0.000 1.313 182 L HN 0.328 8.533 8.230 -0.042 0.000 0.549 183 I N 1.091 121.622 120.570 -0.065 0.000 2.529 183 I HA -0.075 nan 4.170 nan 0.000 0.284 183 I C -0.205 175.862 176.117 -0.082 0.000 1.082 183 I CA -0.619 60.649 61.300 -0.053 0.000 1.406 183 I CB -0.064 37.919 38.000 -0.028 0.000 1.405 183 I HN -0.525 7.587 8.210 -0.055 0.065 0.548 184 V N 7.121 126.998 119.914 -0.062 0.000 2.348 184 V HA 0.084 nan 4.120 nan 0.000 0.270 184 V C -1.001 175.107 176.094 0.024 0.000 1.037 184 V CA -0.223 62.047 62.300 -0.051 0.000 0.872 184 V CB -0.062 31.763 31.823 0.004 0.000 1.002 184 V HN 0.223 8.390 8.190 -0.038 0.000 0.464 185 A N 7.798 130.649 122.820 0.052 0.000 2.309 185 A HA 0.416 nan 4.320 nan 0.000 0.317 185 A C -0.090 177.555 177.584 0.102 0.000 1.134 185 A CA -1.223 50.853 52.037 0.064 0.000 0.866 185 A CB 1.911 20.940 19.000 0.048 0.000 1.329 185 A HN 0.056 8.238 8.150 0.053 0.000 0.477 186 A N -1.002 121.859 122.820 0.068 0.000 1.917 186 A HA -0.172 nan 4.320 nan 0.000 0.219 186 A C -0.476 177.136 177.584 0.047 0.000 1.182 186 A CA 4.006 56.076 52.037 0.055 0.000 0.633 186 A CB -2.372 16.644 19.000 0.027 0.000 0.819 186 A HN 0.691 8.871 8.150 0.050 0.000 0.448 187 P HA -0.200 nan 4.420 nan 0.000 0.221 187 P C 1.254 178.545 177.300 -0.015 0.000 1.145 187 P CA 2.449 65.542 63.100 -0.012 0.000 0.795 187 P CB -0.327 31.388 31.700 0.024 0.000 0.775 188 H N -0.723 118.383 119.070 0.059 0.000 2.521 188 H HA -0.149 nan 4.556 nan 0.000 0.286 188 H C 0.512 176.014 175.328 0.290 0.000 1.034 188 H CA 2.990 59.187 56.048 0.248 0.000 1.278 188 H CB 0.137 30.042 29.762 0.239 0.000 1.386 188 H HN -0.304 8.087 8.280 0.251 0.039 0.567 189 L N -3.745 117.538 121.223 0.101 0.000 2.818 189 L HA 0.208 nan 4.340 nan 0.000 0.243 189 L C -0.469 176.341 176.870 -0.101 0.000 1.185 189 L CA -1.136 53.729 54.840 0.041 0.000 0.988 189 L CB -0.713 41.392 42.059 0.077 0.000 1.292 189 L HN -0.445 7.683 8.230 0.099 0.161 0.519 190 A N -1.331 121.329 122.820 -0.266 0.000 2.911 190 A HA 0.330 nan 4.320 nan 0.000 0.304 190 A C -0.293 177.026 177.584 -0.441 0.000 1.144 190 A CA 0.049 51.904 52.037 -0.304 0.000 0.988 190 A CB 0.027 18.881 19.000 -0.244 0.000 1.141 190 A HN -0.799 6.963 8.150 -0.370 0.166 0.552 191 Y N -2.675 117.522 120.300 -0.172 0.000 2.457 191 Y HA 0.015 nan 4.550 nan 0.000 0.263 191 Y C 1.259 176.969 175.900 -0.317 0.000 1.164 191 Y CA -0.575 57.390 58.100 -0.225 0.000 1.274 191 Y CB -0.148 38.114 38.460 -0.330 0.000 1.097 191 Y HN -0.115 8.028 8.280 -0.229 0.000 0.523 192 G N 1.259 109.955 108.800 -0.174 0.000 2.553 192 G HA2 -0.355 nan 3.960 nan 0.000 0.218 192 G HA3 -0.355 nan 3.960 nan 0.000 0.218 192 G C -1.213 173.604 174.900 -0.140 0.000 1.195 192 G CA 2.537 47.530 45.100 -0.178 0.000 0.779 192 G HN 0.618 8.744 8.290 -0.175 0.059 0.577 193 P HA -0.168 nan 4.420 nan 0.000 0.216 193 P C 1.135 178.393 177.300 -0.070 0.000 1.150 193 P CA 2.670 65.731 63.100 -0.065 0.000 0.837 193 P CB -0.303 31.374 31.700 -0.038 0.000 0.786 194 D N -2.539 117.811 120.400 -0.082 0.000 2.117 194 D HA -0.254 nan 4.640 nan 0.000 0.197 194 D C 1.823 178.020 176.300 -0.172 0.000 0.987 194 D CA 3.270 57.159 54.000 -0.185 0.000 0.829 194 D CB -0.747 39.882 40.800 -0.286 0.000 0.961 194 D HN -0.637 7.702 8.370 -0.052 0.000 0.460 195 A N -1.383 121.332 122.820 -0.175 0.000 2.015 195 A HA -0.181 nan 4.320 nan 0.000 0.219 195 A C 1.018 178.539 177.584 -0.105 0.000 1.163 195 A CA 2.270 54.204 52.037 -0.172 0.000 0.646 195 A CB -0.454 18.297 19.000 -0.414 0.000 0.806 195 A HN -0.249 7.764 8.150 -0.228 0.000 0.448 196 R N -3.497 116.942 120.500 -0.101 0.000 2.161 196 R HA -0.062 nan 4.340 nan 0.000 0.213 196 R C 0.951 177.225 176.300 -0.043 0.000 1.055 196 R CA 1.652 57.709 56.100 -0.072 0.000 0.996 196 R CB 0.590 30.849 30.300 -0.068 0.000 0.901 196 R HN -0.498 7.560 8.270 -0.114 0.143 0.456 197 G N -1.960 106.821 108.800 -0.031 0.000 2.443 197 G HA2 0.445 nan 3.960 nan 0.000 0.188 197 G HA3 0.445 nan 3.960 nan 0.000 0.188 197 G C -1.949 172.977 174.900 0.044 0.000 1.654 197 G CA 0.362 45.463 45.100 0.002 0.000 0.685 197 G HN -0.263 7.899 8.290 -0.048 0.099 0.694 198 P HA -0.178 nan 4.420 nan 0.000 0.216 198 P C 1.122 178.594 177.300 0.286 0.000 1.150 198 P CA 2.409 65.627 63.100 0.198 0.000 0.837 198 P CB -0.261 31.624 31.700 0.307 0.000 0.786 199 A N -1.499 121.391 122.820 0.116 0.000 1.841 199 A HA -0.099 nan 4.320 nan 0.000 0.214 199 A C -0.880 176.839 177.584 0.224 0.000 1.195 199 A CA 4.779 56.941 52.037 0.207 0.000 0.611 199 A CB -2.644 16.426 19.000 0.116 0.000 0.835 199 A HN 0.299 8.411 8.150 -0.064 0.000 0.443 200 P HA -0.226 nan 4.420 nan 0.000 0.218 200 P C 1.598 178.939 177.300 0.068 0.000 1.149 200 P CA 2.600 65.723 63.100 0.039 0.000 0.817 200 P CB -0.605 31.075 31.700 -0.032 0.000 0.785 201 E N -0.570 119.690 120.200 0.100 0.000 2.085 201 E HA -0.357 nan 4.350 nan 0.000 0.194 201 E C 1.964 178.651 176.600 0.145 0.000 0.994 201 E CA 3.216 59.673 56.400 0.094 0.000 0.801 201 E CB -0.207 29.558 29.700 0.108 0.000 0.743 201 E HN -0.209 8.203 8.360 0.104 0.010 0.453 202 F N 0.616 120.617 119.950 0.085 0.000 2.102 202 F HA -0.329 nan 4.527 nan 0.000 0.298 202 F C 1.488 177.336 175.800 0.080 0.000 1.105 202 F CA 3.477 61.528 58.000 0.086 0.000 1.239 202 F CB 0.261 39.331 39.000 0.117 0.000 0.991 202 F HN -0.258 8.277 8.300 0.391 0.000 0.474 203 L N -1.210 120.112 121.223 0.164 0.000 2.046 203 L HA -0.499 nan 4.340 nan 0.000 0.208 203 L C 2.209 179.097 176.870 0.031 0.000 1.077 203 L CA 3.523 58.401 54.840 0.063 0.000 0.747 203 L CB -0.327 41.793 42.059 0.102 0.000 0.896 203 L HN -0.239 8.179 8.230 0.313 0.000 0.432 204 I N -1.589 119.013 120.570 0.054 0.000 2.226 204 I HA -0.619 nan 4.170 nan 0.000 0.245 204 I C 1.782 177.923 176.117 0.040 0.000 1.100 204 I CA 4.488 65.840 61.300 0.087 0.000 1.374 204 I CB -0.334 37.615 38.000 -0.086 0.000 1.057 204 I HN 0.244 8.479 8.210 0.042 0.000 0.413 205 E N 0.370 120.540 120.200 -0.049 0.000 2.077 205 E HA -0.417 nan 4.350 nan 0.000 0.193 205 E C 2.490 179.011 176.600 -0.130 0.000 0.989 205 E CA 3.558 59.908 56.400 -0.083 0.000 0.800 205 E CB -0.173 29.468 29.700 -0.098 0.000 0.746 205 E HN -0.286 8.044 8.360 -0.049 0.000 0.452 206 K N -1.951 118.299 120.400 -0.250 0.000 2.148 206 K HA -0.197 nan 4.320 nan 0.000 0.204 206 K C 2.823 179.364 176.600 -0.098 0.000 1.050 206 K CA 2.077 58.217 56.287 -0.246 0.000 0.942 206 K CB -0.404 31.848 32.500 -0.414 0.000 0.724 206 K HN -0.245 7.802 8.250 -0.338 0.000 0.446 207 V N 0.202 120.100 119.914 -0.026 0.000 2.323 207 V HA -0.364 nan 4.120 nan 0.000 0.244 207 V C 1.981 178.087 176.094 0.021 0.000 1.041 207 V CA 4.308 66.610 62.300 0.003 0.000 1.025 207 V CB -0.575 31.269 31.823 0.036 0.000 0.656 207 V HN -0.032 8.153 8.190 -0.007 0.000 0.451 208 R N -1.348 119.193 120.500 0.068 0.000 2.148 208 R HA -0.319 nan 4.340 nan 0.000 0.227 208 R C 2.389 178.691 176.300 0.005 0.000 1.103 208 R CA 3.309 59.442 56.100 0.054 0.000 0.983 208 R CB -0.393 29.942 30.300 0.058 0.000 0.874 208 R HN 0.203 8.528 8.270 0.092 0.000 0.451 209 A N -0.718 122.089 122.820 -0.022 0.000 1.933 209 A HA -0.170 nan 4.320 nan 0.000 0.218 209 A C 1.257 178.823 177.584 -0.030 0.000 1.175 209 A CA 2.905 54.921 52.037 -0.034 0.000 0.628 209 A CB -0.341 18.624 19.000 -0.059 0.000 0.814 209 A HN -0.077 7.940 8.150 -0.033 0.113 0.444 210 V N -6.836 113.060 119.914 -0.031 0.000 3.125 210 V HA 0.093 nan 4.120 nan 0.000 0.249 210 V C 1.407 177.485 176.094 -0.027 0.000 1.113 210 V CA 1.205 63.486 62.300 -0.031 0.000 1.106 210 V CB 0.184 31.985 31.823 -0.035 0.000 0.768 210 V HN -0.584 7.573 8.190 -0.033 0.012 0.468 211 R N -1.290 119.196 120.500 -0.024 0.000 2.265 211 R HA 0.115 nan 4.340 nan 0.000 0.194 211 R C 0.849 177.144 176.300 -0.008 0.000 0.931 211 R CA 0.071 56.157 56.100 -0.024 0.000 1.032 211 R CB 0.978 31.255 30.300 -0.039 0.000 0.980 211 R HN 0.200 8.458 8.270 -0.019 0.000 0.497 212 G N -0.027 108.773 108.800 0.001 0.000 2.539 212 G HA2 -0.315 nan 3.960 nan 0.000 0.256 212 G HA3 -0.315 nan 3.960 nan 0.000 0.256 212 G C -1.759 173.153 174.900 0.020 0.000 1.233 212 G CA -0.214 44.889 45.100 0.005 0.000 0.936 212 G HN -0.125 8.065 8.290 -0.001 0.099 0.571 213 S N 0.000 115.709 115.700 0.016 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.214 58.200 0.023 0.000 1.107 213 S CB 0.000 63.223 63.200 0.039 0.000 0.593 213 S HN 0.000 8.315 8.310 0.008 0.000 0.517