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 2hch_1_A DATA FIRST_RESID 65 DATA SEQUENCE GSHMLREKSE KFAFQAEVNR MMKLIINSLY KNKEIFLREL ISNASDALDK DATA SEQUENCE IRLISLTDEN ALAGNEELTV KIKCDKEKNL LHVTDTGVGM TREELVKNLG DATA SEQUENCE TIXXXGTSEF LNKMTEXXXX XXSTSELIGQ FGVGFYSAFL VADKVIVTSK DATA SEQUENCE HNNDTQHIWE SDSNEFSVIA DPRGNTLGRG TTITLVLKEE ASDYLELDTI DATA SEQUENCE KNLVKKYSQF INFPIYVWSS KXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXTVWDWE LMN 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 65 G HA2 0.000 nan 3.960 nan 0.000 0.244 65 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 65 G C 0.000 175.016 174.900 0.193 0.000 0.946 65 G CA 0.000 45.208 45.100 0.179 0.000 0.502 66 S N -0.062 115.733 115.700 0.158 0.000 2.524 66 S HA -0.014 4.456 4.470 -0.000 0.000 0.216 66 S C 2.098 176.732 174.600 0.056 0.000 0.987 66 S CA 0.853 59.097 58.200 0.073 0.000 0.909 66 S CB -0.500 62.727 63.200 0.044 0.000 0.781 66 S HN 0.679 nan 8.310 nan 0.000 0.521 67 H N 1.758 120.821 119.070 -0.011 0.000 2.431 67 H HA -0.084 4.472 4.556 -0.000 0.000 0.297 67 H C 1.806 177.122 175.328 -0.020 0.000 1.115 67 H CA 1.622 57.661 56.048 -0.015 0.000 1.277 67 H CB -0.761 28.994 29.762 -0.011 0.000 1.372 67 H HN 0.496 nan 8.280 nan 0.000 0.516 68 M N -0.070 119.088 119.600 -0.736 0.000 2.099 68 M HA -0.093 4.387 4.480 -0.000 0.000 0.262 68 M C 1.683 177.840 176.300 -0.238 0.000 1.067 68 M CA 1.290 56.273 55.300 -0.528 0.000 1.124 68 M CB 0.103 32.411 32.600 -0.486 0.000 1.353 68 M HN 0.222 nan 8.290 nan 0.000 0.410 69 L N -0.202 120.924 121.223 -0.162 0.000 2.209 69 L HA -0.010 4.330 4.340 -0.000 0.000 0.207 69 L C 2.232 179.052 176.870 -0.083 0.000 1.094 69 L CA 1.423 56.202 54.840 -0.102 0.000 0.790 69 L CB -0.604 41.414 42.059 -0.068 0.000 0.932 69 L HN 0.204 nan 8.230 nan 0.000 0.447 70 R N -0.368 120.090 120.500 -0.069 0.000 2.280 70 R HA 0.003 4.343 4.340 -0.000 0.000 0.207 70 R C 1.659 177.926 176.300 -0.054 0.000 1.043 70 R CA 1.016 57.089 56.100 -0.046 0.000 1.006 70 R CB -0.096 30.192 30.300 -0.019 0.000 0.885 70 R HN 0.477 nan 8.270 nan 0.000 0.467 71 E N 0.988 121.140 120.200 -0.079 0.000 2.511 71 E HA 0.061 4.411 4.350 -0.000 0.000 0.209 71 E C 0.262 176.791 176.600 -0.119 0.000 0.986 71 E CA -0.254 56.096 56.400 -0.083 0.000 0.974 71 E CB -0.012 29.646 29.700 -0.070 0.000 1.030 71 E HN 0.239 nan 8.360 nan 0.000 0.490 72 K N 0.434 120.754 120.400 -0.134 0.000 3.148 72 K HA -0.174 4.146 4.320 -0.000 0.000 0.267 72 K C 1.100 177.559 176.600 -0.236 0.000 0.996 72 K CA 0.564 56.751 56.287 -0.167 0.000 0.737 72 K CB -2.369 30.040 32.500 -0.152 0.000 1.308 72 K HN 0.585 nan 8.250 nan 0.000 0.470 73 S N -1.152 114.413 115.700 -0.225 0.000 2.603 73 S HA -0.024 4.446 4.470 -0.000 0.000 0.220 73 S C 0.998 175.392 174.600 -0.344 0.000 0.967 73 S CA 0.332 58.373 58.200 -0.265 0.000 0.920 73 S CB 0.190 63.286 63.200 -0.173 0.000 0.773 73 S HN 0.497 nan 8.310 nan 0.000 0.529 74 E N 0.616 120.635 120.200 -0.302 0.000 2.489 74 E HA 0.156 4.506 4.350 -0.000 0.000 0.204 74 E C -0.284 176.116 176.600 -0.335 0.000 1.006 74 E CA -0.047 56.234 56.400 -0.198 0.000 0.936 74 E CB 0.363 30.035 29.700 -0.047 0.000 1.002 74 E HN 0.309 nan 8.360 nan 0.000 0.488 75 K N 1.040 121.120 120.400 -0.533 0.000 2.183 75 K HA 0.409 4.729 4.320 -0.000 0.000 0.274 75 K C -0.585 175.496 176.600 -0.864 0.000 1.009 75 K CA -0.140 55.849 56.287 -0.497 0.000 0.888 75 K CB 0.980 33.286 32.500 -0.323 0.000 1.078 75 K HN -0.136 nan 8.250 nan 0.000 0.459 76 F N -0.167 119.374 119.950 -0.680 0.000 2.620 76 F HA 0.598 5.125 4.527 -0.000 0.000 0.320 76 F C 0.090 175.376 175.800 -0.856 0.000 1.069 76 F CA -1.230 56.255 58.000 -0.858 0.000 0.953 76 F CB 1.578 39.744 39.000 -1.389 0.000 1.322 76 F HN 0.476 nan 8.300 nan 0.000 0.479 77 A N 0.767 123.408 122.820 -0.298 0.000 2.337 77 A HA 0.774 5.094 4.320 -0.000 0.000 0.331 77 A C -1.262 176.368 177.584 0.078 0.000 1.137 77 A CA -0.531 51.445 52.037 -0.101 0.000 0.807 77 A CB 0.494 19.493 19.000 -0.001 0.000 1.250 77 A HN 0.573 nan 8.150 nan 0.000 0.468 78 F N 0.497 120.609 119.950 0.270 0.000 2.406 78 F HA 0.278 4.805 4.527 -0.000 0.000 0.327 78 F C 1.245 177.164 175.800 0.198 0.000 1.153 78 F CA 0.546 58.757 58.000 0.350 0.000 1.218 78 F CB 0.923 40.074 39.000 0.252 0.000 1.215 78 F HN 0.688 nan 8.300 nan 0.000 0.570 79 Q N 1.691 121.737 119.800 0.410 0.000 2.352 79 Q HA 0.251 4.591 4.340 -0.000 0.000 0.260 79 Q C 0.902 177.011 176.000 0.181 0.000 0.976 79 Q CA 0.069 56.014 55.803 0.238 0.000 0.881 79 Q CB 1.493 30.352 28.738 0.202 0.000 1.235 79 Q HN 0.894 nan 8.270 nan 0.000 0.419 80 A N 3.856 126.748 122.820 0.121 0.000 1.903 80 A HA -0.310 4.010 4.320 -0.000 0.000 0.219 80 A C 1.629 179.243 177.584 0.049 0.000 1.191 80 A CA 2.199 54.281 52.037 0.076 0.000 0.638 80 A CB -0.646 18.388 19.000 0.057 0.000 0.823 80 A HN 0.943 nan 8.150 nan 0.000 0.451 81 E N -0.410 119.825 120.200 0.059 0.000 2.097 81 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 81 E C 2.005 178.610 176.600 0.009 0.000 1.000 81 E CA 1.362 57.790 56.400 0.046 0.000 0.804 81 E CB -0.636 29.107 29.700 0.070 0.000 0.740 81 E HN 0.391 nan 8.360 nan 0.000 0.454 82 V N 1.649 121.567 119.914 0.006 0.000 2.343 82 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 82 V C 1.788 177.706 176.094 -0.293 0.000 1.051 82 V CA 1.829 64.038 62.300 -0.152 0.000 1.036 82 V CB -0.581 31.216 31.823 -0.043 0.000 0.654 82 V HN 0.278 nan 8.190 nan 0.000 0.451 83 N N 0.487 119.083 118.700 -0.173 0.000 2.104 83 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 83 N C 1.966 177.381 175.510 -0.157 0.000 1.024 83 N CA 1.439 54.369 53.050 -0.199 0.000 0.853 83 N CB -0.365 38.075 38.487 -0.079 0.000 1.008 83 N HN 0.501 nan 8.380 nan 0.000 0.424 84 R N 0.405 120.851 120.500 -0.089 0.000 2.096 84 R HA -0.006 4.334 4.340 -0.000 0.000 0.235 84 R C 2.253 178.515 176.300 -0.062 0.000 1.127 84 R CA 0.882 56.947 56.100 -0.059 0.000 0.968 84 R CB -0.308 29.979 30.300 -0.022 0.000 0.861 84 R HN 0.280 nan 8.270 nan 0.000 0.440 85 M N 0.379 119.936 119.600 -0.072 0.000 2.132 85 M HA -0.146 4.334 4.480 -0.000 0.000 0.263 85 M C 2.132 178.395 176.300 -0.062 0.000 1.065 85 M CA 1.598 56.884 55.300 -0.025 0.000 1.122 85 M CB 0.084 32.690 32.600 0.010 0.000 1.365 85 M HN 0.116 nan 8.290 nan 0.000 0.411 86 M N -0.183 119.293 119.600 -0.206 0.000 2.117 86 M HA -0.240 4.240 4.480 -0.000 0.000 0.262 86 M C 1.994 178.242 176.300 -0.086 0.000 1.065 86 M CA 1.807 57.001 55.300 -0.177 0.000 1.114 86 M CB -0.455 31.933 32.600 -0.353 0.000 1.361 86 M HN 0.208 nan 8.290 nan 0.000 0.408 87 K N 0.495 120.835 120.400 -0.100 0.000 2.025 87 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 87 K C 1.921 178.502 176.600 -0.032 0.000 1.049 87 K CA 1.130 57.378 56.287 -0.065 0.000 0.933 87 K CB -0.286 32.174 32.500 -0.067 0.000 0.714 87 K HN 0.263 nan 8.250 nan 0.000 0.438 88 L N 1.006 122.212 121.223 -0.030 0.000 1.990 88 L HA -0.257 4.083 4.340 -0.000 0.000 0.213 88 L C 2.426 179.299 176.870 0.004 0.000 1.072 88 L CA 1.418 56.245 54.840 -0.022 0.000 0.755 88 L CB -0.495 41.543 42.059 -0.034 0.000 0.889 88 L HN 0.209 nan 8.230 nan 0.000 0.432 89 I N -0.187 120.405 120.570 0.038 0.000 2.151 89 I HA -0.365 3.805 4.170 -0.000 0.000 0.243 89 I C 2.410 178.561 176.117 0.057 0.000 1.080 89 I CA 1.725 63.069 61.300 0.074 0.000 1.339 89 I CB -0.253 37.828 38.000 0.135 0.000 1.039 89 I HN 0.229 nan 8.210 nan 0.000 0.409 90 I N 0.522 121.119 120.570 0.044 0.000 2.394 90 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 90 I C 2.075 178.207 176.117 0.025 0.000 1.136 90 I CA 0.983 62.306 61.300 0.039 0.000 1.425 90 I CB -0.515 37.500 38.000 0.025 0.000 1.079 90 I HN 0.319 nan 8.210 nan 0.000 0.425 91 N N 0.690 119.397 118.700 0.010 0.000 2.171 91 N HA -0.114 4.626 4.740 -0.000 0.000 0.184 91 N C 2.047 177.563 175.510 0.010 0.000 1.021 91 N CA 1.851 54.904 53.050 0.005 0.000 0.854 91 N CB -0.277 38.205 38.487 -0.008 0.000 0.994 91 N HN 0.354 nan 8.380 nan 0.000 0.426 92 S N 0.257 115.963 115.700 0.010 0.000 2.425 92 S HA 0.129 4.599 4.470 -0.000 0.000 0.225 92 S C 1.784 176.399 174.600 0.026 0.000 1.024 92 S CA 0.261 58.468 58.200 0.011 0.000 0.951 92 S CB -0.261 62.938 63.200 -0.001 0.000 0.796 92 S HN 0.160 nan 8.310 nan 0.000 0.498 93 L N 1.113 122.359 121.223 0.039 0.000 2.629 93 L HA 0.204 4.544 4.340 -0.000 0.000 0.230 93 L C 2.781 179.688 176.870 0.061 0.000 1.151 93 L CA 0.420 55.291 54.840 0.053 0.000 0.924 93 L CB -1.129 40.968 42.059 0.064 0.000 1.137 93 L HN 0.529 nan 8.230 nan 0.000 0.457 94 Y N 0.375 120.706 120.300 0.051 0.000 2.298 94 Y HA -0.309 4.241 4.550 -0.000 0.000 0.287 94 Y C 2.488 178.426 175.900 0.064 0.000 1.164 94 Y CA 2.054 60.187 58.100 0.055 0.000 1.229 94 Y CB -0.918 37.566 38.460 0.040 0.000 0.977 94 Y HN 0.417 nan 8.280 nan 0.000 0.538 95 K N -0.213 120.222 120.400 0.059 0.000 2.400 95 K HA 0.144 4.464 4.320 -0.000 0.000 0.194 95 K C 0.761 177.409 176.600 0.079 0.000 1.033 95 K CA 0.751 57.075 56.287 0.062 0.000 1.021 95 K CB -0.007 32.521 32.500 0.047 0.000 0.808 95 K HN 0.597 nan 8.250 nan 0.000 0.505 96 N N 0.480 119.233 118.700 0.089 0.000 2.723 96 N HA 0.181 4.921 4.740 -0.000 0.000 0.290 96 N C 0.046 175.639 175.510 0.139 0.000 1.882 96 N CA -0.145 52.971 53.050 0.109 0.000 0.851 96 N CB 0.540 39.078 38.487 0.085 0.000 1.234 96 N HN 0.319 nan 8.380 nan 0.000 0.491 97 K N 0.208 120.717 120.400 0.180 0.000 2.057 97 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 97 K C 1.353 178.148 176.600 0.325 0.000 1.050 97 K CA 1.355 57.780 56.287 0.230 0.000 0.935 97 K CB 0.211 32.860 32.500 0.249 0.000 0.715 97 K HN 0.516 nan 8.250 nan 0.000 0.439 98 E N 1.235 121.655 120.200 0.366 0.000 2.284 98 E HA -0.230 4.120 4.350 -0.000 0.000 0.200 98 E C 1.647 178.301 176.600 0.089 0.000 1.008 98 E CA 1.001 57.602 56.400 0.336 0.000 0.829 98 E CB -0.387 29.538 29.700 0.376 0.000 0.744 98 E HN 0.175 nan 8.360 nan 0.000 0.491 99 I N 2.066 122.682 120.570 0.075 0.000 2.502 99 I HA -0.244 3.926 4.170 -0.000 0.000 0.258 99 I C 2.358 178.349 176.117 -0.211 0.000 1.172 99 I CA 1.188 62.416 61.300 -0.119 0.000 1.430 99 I CB -1.347 36.629 38.000 -0.041 0.000 1.086 99 I HN 0.265 nan 8.210 nan 0.000 0.440 100 F N 0.759 120.641 119.950 -0.113 0.000 2.161 100 F HA -0.222 4.305 4.527 -0.000 0.000 0.300 100 F C 2.214 177.932 175.800 -0.137 0.000 1.089 100 F CA 1.160 59.071 58.000 -0.148 0.000 1.282 100 F CB -1.180 37.705 39.000 -0.192 0.000 1.010 100 F HN 0.010 nan 8.300 nan 0.000 0.485 101 L N 1.244 121.586 121.223 -1.468 0.000 2.046 101 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 101 L C 2.829 179.491 176.870 -0.347 0.000 1.077 101 L CA 1.819 56.117 54.840 -0.903 0.000 0.747 101 L CB -1.022 40.564 42.059 -0.789 0.000 0.896 101 L HN 0.326 nan 8.230 nan 0.000 0.432 102 R N -0.645 119.593 120.500 -0.436 0.000 2.091 102 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 102 R C 1.981 178.128 176.300 -0.256 0.000 1.136 102 R CA 1.678 57.488 56.100 -0.483 0.000 0.959 102 R CB -0.173 29.446 30.300 -1.136 0.000 0.856 102 R HN 0.406 nan 8.270 nan 0.000 0.437 103 E N 0.695 120.757 120.200 -0.231 0.000 2.106 103 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 103 E C 2.125 178.685 176.600 -0.066 0.000 0.984 103 E CA 0.948 57.276 56.400 -0.120 0.000 0.806 103 E CB -0.142 29.508 29.700 -0.084 0.000 0.750 103 E HN 0.450 nan 8.360 nan 0.000 0.458 104 L N 0.213 121.400 121.223 -0.060 0.000 2.109 104 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 104 L C 2.508 179.372 176.870 -0.010 0.000 1.086 104 L CA 0.611 55.449 54.840 -0.005 0.000 0.760 104 L CB -0.255 41.823 42.059 0.031 0.000 0.910 104 L HN 0.060 nan 8.230 nan 0.000 0.437 105 I N -1.016 119.538 120.570 -0.025 0.000 2.315 105 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 105 I C 2.792 178.911 176.117 0.003 0.000 1.117 105 I CA 1.022 62.322 61.300 -0.000 0.000 1.404 105 I CB -0.099 37.911 38.000 0.017 0.000 1.071 105 I HN 0.193 nan 8.210 nan 0.000 0.419 106 S N 0.979 116.669 115.700 -0.017 0.000 2.368 106 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 106 S C 1.870 176.464 174.600 -0.011 0.000 1.030 106 S CA 1.610 59.805 58.200 -0.008 0.000 0.999 106 S CB -0.214 62.965 63.200 -0.035 0.000 0.844 106 S HN 0.408 nan 8.310 nan 0.000 0.459 107 N N 1.677 120.361 118.700 -0.026 0.000 2.188 107 N HA 0.059 4.799 4.740 -0.000 0.000 0.184 107 N C 1.849 177.329 175.510 -0.050 0.000 1.018 107 N CA 1.230 54.255 53.050 -0.042 0.000 0.858 107 N CB -0.819 37.642 38.487 -0.043 0.000 0.989 107 N HN 0.498 nan 8.380 nan 0.000 0.426 108 A N 0.286 123.083 122.820 -0.038 0.000 1.877 108 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 108 A C 2.442 179.973 177.584 -0.088 0.000 1.186 108 A CA 2.008 54.007 52.037 -0.063 0.000 0.620 108 A CB -0.993 17.983 19.000 -0.040 0.000 0.822 108 A HN 0.330 nan 8.150 nan 0.000 0.443 109 S N -0.246 115.449 115.700 -0.009 0.000 2.383 109 S HA -0.204 4.266 4.470 -0.000 0.000 0.229 109 S C 1.592 176.229 174.600 0.062 0.000 1.030 109 S CA 1.838 60.091 58.200 0.089 0.000 1.002 109 S CB -0.549 62.761 63.200 0.183 0.000 0.829 109 S HN 0.556 nan 8.310 nan 0.000 0.467 110 D N 1.135 121.542 120.400 0.011 0.000 2.178 110 D HA 0.084 4.724 4.640 -0.000 0.000 0.202 110 D C 2.153 178.421 176.300 -0.052 0.000 0.974 110 D CA 1.195 55.194 54.000 -0.002 0.000 0.841 110 D CB -0.546 40.238 40.800 -0.026 0.000 0.953 110 D HN 0.507 nan 8.370 nan 0.000 0.478 111 A N 0.290 123.048 122.820 -0.103 0.000 1.929 111 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 111 A C 2.280 179.746 177.584 -0.197 0.000 1.176 111 A CA 0.606 52.562 52.037 -0.135 0.000 0.628 111 A CB -0.567 18.349 19.000 -0.140 0.000 0.816 111 A HN 0.186 nan 8.150 nan 0.000 0.444 112 L N -0.592 120.432 121.223 -0.332 0.000 2.156 112 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 112 L C 1.942 178.602 176.870 -0.349 0.000 1.095 112 L CA 1.055 55.528 54.840 -0.611 0.000 0.770 112 L CB -0.467 40.714 42.059 -1.463 0.000 0.914 112 L HN 0.280 nan 8.230 nan 0.000 0.439 113 D N 0.310 120.678 120.400 -0.052 0.000 2.097 113 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 113 D C 2.180 178.511 176.300 0.051 0.000 0.984 113 D CA 1.118 55.223 54.000 0.174 0.000 0.826 113 D CB 0.038 40.934 40.800 0.162 0.000 0.973 113 D HN 0.231 nan 8.370 nan 0.000 0.460 114 K N 0.186 120.577 120.400 -0.014 0.000 2.009 114 K HA -0.157 4.163 4.320 -0.000 0.000 0.210 114 K C 2.159 178.734 176.600 -0.041 0.000 1.049 114 K CA 0.690 56.961 56.287 -0.027 0.000 0.929 114 K CB -0.257 32.216 32.500 -0.045 0.000 0.714 114 K HN 0.061 nan 8.250 nan 0.000 0.440 115 I N 1.518 122.040 120.570 -0.080 0.000 2.361 115 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 115 I C 2.319 178.410 176.117 -0.044 0.000 1.133 115 I CA 1.281 62.529 61.300 -0.086 0.000 1.413 115 I CB -0.203 37.719 38.000 -0.130 0.000 1.073 115 I HN 0.062 nan 8.210 nan 0.000 0.424 116 R N -0.011 120.481 120.500 -0.015 0.000 2.081 116 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 116 R C 2.273 178.590 176.300 0.028 0.000 1.131 116 R CA 1.652 57.775 56.100 0.038 0.000 0.960 116 R CB -0.285 30.095 30.300 0.132 0.000 0.856 116 R HN 0.392 nan 8.270 nan 0.000 0.436 117 L N 0.244 121.481 121.223 0.023 0.000 2.056 117 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 117 L C 2.398 179.270 176.870 0.003 0.000 1.078 117 L CA 1.163 56.012 54.840 0.015 0.000 0.749 117 L CB -0.295 41.771 42.059 0.012 0.000 0.901 117 L HN 0.255 nan 8.230 nan 0.000 0.433 118 I N -0.244 120.322 120.570 -0.007 0.000 2.286 118 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 118 I C 2.750 178.860 176.117 -0.011 0.000 1.115 118 I CA 1.505 62.798 61.300 -0.012 0.000 1.392 118 I CB -0.295 37.690 38.000 -0.026 0.000 1.065 118 I HN 0.354 nan 8.210 nan 0.000 0.418 119 S N 1.191 116.885 115.700 -0.011 0.000 2.419 119 S HA -0.123 4.347 4.470 -0.000 0.000 0.233 119 S C 1.956 176.556 174.600 -0.001 0.000 1.016 119 S CA 0.799 58.995 58.200 -0.008 0.000 0.974 119 S CB -0.764 62.434 63.200 -0.005 0.000 0.786 119 S HN 0.434 nan 8.310 nan 0.000 0.492 120 L N 1.638 122.863 121.223 0.003 0.000 2.083 120 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 120 L C 3.031 179.902 176.870 0.002 0.000 1.083 120 L CA 1.746 56.589 54.840 0.004 0.000 0.752 120 L CB -1.053 41.010 42.059 0.006 0.000 0.899 120 L HN 0.651 nan 8.230 nan 0.000 0.433 121 T N -5.745 108.810 114.554 0.001 0.000 2.990 121 T HA 0.031 4.381 4.350 -0.000 0.000 0.249 121 T C 0.564 175.264 174.700 0.000 0.000 1.039 121 T CA -0.234 61.867 62.100 0.001 0.000 1.036 121 T CB 0.174 69.043 68.868 0.001 0.000 0.994 121 T HN 0.005 nan 8.240 nan 0.000 0.489 122 D N 1.366 121.764 120.400 -0.002 0.000 2.441 122 D HA 0.469 5.109 4.640 -0.000 0.000 0.231 122 D C 1.191 177.488 176.300 -0.005 0.000 1.073 122 D CA 0.071 54.070 54.000 -0.002 0.000 0.850 122 D CB 1.613 42.411 40.800 -0.003 0.000 1.062 122 D HN 0.331 nan 8.370 nan 0.000 0.524 123 E N 3.513 123.712 120.200 -0.003 0.000 2.160 123 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 123 E C 0.821 177.418 176.600 -0.006 0.000 0.991 123 E CA 1.160 57.558 56.400 -0.003 0.000 0.810 123 E CB -0.477 29.222 29.700 -0.001 0.000 0.742 123 E HN 0.506 nan 8.360 nan 0.000 0.466 124 N N -0.389 118.307 118.700 -0.006 0.000 2.451 124 N HA 0.423 5.163 4.740 -0.000 0.000 0.264 124 N C 1.062 176.562 175.510 -0.017 0.000 1.167 124 N CA 0.631 53.676 53.050 -0.009 0.000 0.898 124 N CB 1.075 39.559 38.487 -0.005 0.000 1.176 124 N HN 0.427 nan 8.380 nan 0.000 0.507 125 A N -0.050 122.757 122.820 -0.022 0.000 1.975 125 A HA 0.118 4.438 4.320 -0.000 0.000 0.215 125 A C 1.665 179.219 177.584 -0.050 0.000 1.170 125 A CA 0.611 52.625 52.037 -0.039 0.000 0.656 125 A CB -0.007 18.971 19.000 -0.037 0.000 0.821 125 A HN 0.275 nan 8.150 nan 0.000 0.449 126 L N -0.696 120.505 121.223 -0.037 0.000 2.700 126 L HA 0.224 4.564 4.340 -0.000 0.000 0.234 126 L C 2.342 179.193 176.870 -0.032 0.000 1.156 126 L CA 0.295 55.111 54.840 -0.039 0.000 0.946 126 L CB -0.099 41.943 42.059 -0.028 0.000 1.216 126 L HN 0.360 nan 8.230 nan 0.000 0.493 127 A N 0.978 123.781 122.820 -0.028 0.000 1.917 127 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 127 A C 2.288 179.858 177.584 -0.023 0.000 1.182 127 A CA 2.013 54.038 52.037 -0.020 0.000 0.633 127 A CB -0.910 18.081 19.000 -0.015 0.000 0.819 127 A HN 0.447 nan 8.150 nan 0.000 0.448 128 G N -1.980 106.802 108.800 -0.031 0.000 2.598 128 G HA2 0.125 4.085 3.960 -0.000 0.000 0.215 128 G HA3 0.125 4.085 3.960 -0.000 0.000 0.215 128 G C 0.390 175.269 174.900 -0.035 0.000 1.131 128 G CA 0.806 45.888 45.100 -0.031 0.000 0.785 128 G HN 0.498 nan 8.290 nan 0.000 0.539 129 N N -1.876 116.800 118.700 -0.039 0.000 3.392 129 N HA 0.214 4.954 4.740 -0.000 0.000 0.223 129 N C 0.578 176.064 175.510 -0.040 0.000 1.137 129 N CA 0.482 53.507 53.050 -0.042 0.000 0.991 129 N CB 0.362 38.816 38.487 -0.055 0.000 1.602 129 N HN 0.068 nan 8.380 nan 0.000 0.702 130 E N 1.948 122.131 120.200 -0.029 0.000 2.208 130 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 130 E C 0.617 177.207 176.600 -0.018 0.000 0.988 130 E CA 1.252 57.640 56.400 -0.020 0.000 0.828 130 E CB -0.458 29.236 29.700 -0.010 0.000 0.763 130 E HN 0.767 nan 8.360 nan 0.000 0.478 131 E N -0.682 119.503 120.200 -0.025 0.000 2.374 131 E HA 0.464 4.814 4.350 -0.000 0.000 0.260 131 E C -0.362 176.218 176.600 -0.033 0.000 1.101 131 E CA -0.581 55.809 56.400 -0.017 0.000 0.907 131 E CB 0.998 30.681 29.700 -0.028 0.000 1.014 131 E HN 0.264 nan 8.360 nan 0.000 0.427 132 L N 2.505 123.725 121.223 -0.005 0.000 2.417 132 L HA 0.362 4.702 4.340 -0.000 0.000 0.259 132 L C -0.517 176.347 176.870 -0.009 0.000 1.023 132 L CA -0.478 54.330 54.840 -0.053 0.000 0.901 132 L CB 1.077 43.147 42.059 0.019 0.000 1.227 132 L HN 0.807 nan 8.230 nan 0.000 0.454 133 T N -0.993 113.527 114.554 -0.058 0.000 2.841 133 T HA 0.750 5.100 4.350 -0.000 0.000 0.296 133 T C -0.739 173.932 174.700 -0.048 0.000 1.166 133 T CA -0.779 61.326 62.100 0.010 0.000 1.007 133 T CB 2.476 71.398 68.868 0.090 0.000 1.253 133 T HN -0.050 nan 8.240 nan 0.000 0.511 134 V N 1.413 121.326 119.914 -0.002 0.000 2.443 134 V HA 0.576 4.696 4.120 -0.000 0.000 0.293 134 V C -0.566 175.539 176.094 0.019 0.000 1.021 134 V CA -0.791 61.500 62.300 -0.014 0.000 0.848 134 V CB 1.491 33.314 31.823 -0.000 0.000 0.998 134 V HN 0.882 nan 8.190 nan 0.000 0.424 135 K N 5.352 125.734 120.400 -0.030 0.000 2.345 135 K HA 0.719 5.039 4.320 -0.000 0.000 0.255 135 K C -1.212 175.494 176.600 0.178 0.000 0.934 135 K CA -0.507 55.750 56.287 -0.050 0.000 0.801 135 K CB 2.609 34.731 32.500 -0.629 0.000 1.137 135 K HN 0.534 nan 8.250 nan 0.000 0.424 136 I N 2.521 123.308 120.570 0.360 0.000 2.404 136 I HA 0.336 4.506 4.170 -0.000 0.000 0.293 136 I C -0.392 176.030 176.117 0.507 0.000 0.992 136 I CA -0.722 60.800 61.300 0.369 0.000 1.149 136 I CB 1.591 39.755 38.000 0.273 0.000 1.315 136 I HN 0.345 nan 8.210 nan 0.000 0.446 137 K N 5.201 125.857 120.400 0.425 0.000 2.426 137 K HA 0.540 4.860 4.320 -0.000 0.000 0.254 137 K C -1.598 175.189 176.600 0.312 0.000 0.936 137 K CA -0.517 56.004 56.287 0.390 0.000 0.801 137 K CB 1.847 34.515 32.500 0.280 0.000 1.139 137 K HN 0.620 nan 8.250 nan 0.000 0.424 138 C N 2.505 121.981 119.300 0.293 0.000 2.273 138 C HA 0.296 4.756 4.460 -0.000 0.000 0.328 138 C C -0.149 174.940 174.990 0.164 0.000 1.275 138 C CA -0.788 58.361 59.018 0.219 0.000 1.704 138 C CB 0.136 28.018 27.740 0.236 0.000 2.326 138 C HN 0.670 nan 8.230 nan 0.000 0.517 139 D N 2.225 122.693 120.400 0.114 0.000 2.479 139 D HA 0.262 4.902 4.640 -0.000 0.000 0.247 139 D C 0.949 177.280 176.300 0.053 0.000 1.119 139 D CA -0.093 53.949 54.000 0.070 0.000 0.922 139 D CB 0.915 41.770 40.800 0.091 0.000 1.014 139 D HN 0.680 nan 8.370 nan 0.000 0.510 140 K N 2.991 123.426 120.400 0.058 0.000 2.032 140 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 140 K C 1.671 178.293 176.600 0.037 0.000 1.048 140 K CA 1.973 58.294 56.287 0.057 0.000 0.927 140 K CB -0.940 31.605 32.500 0.074 0.000 0.712 140 K HN 0.722 nan 8.250 nan 0.000 0.441 141 E N 0.284 120.498 120.200 0.023 0.000 2.265 141 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 141 E C 1.603 178.214 176.600 0.018 0.000 0.996 141 E CA 1.230 57.640 56.400 0.017 0.000 0.832 141 E CB 0.028 29.731 29.700 0.005 0.000 0.756 141 E HN 0.581 nan 8.360 nan 0.000 0.491 142 K N 0.120 120.533 120.400 0.022 0.000 2.358 142 K HA 0.060 4.380 4.320 -0.000 0.000 0.200 142 K C 0.071 176.683 176.600 0.021 0.000 1.030 142 K CA 0.350 56.652 56.287 0.025 0.000 1.097 142 K CB 0.258 32.779 32.500 0.036 0.000 0.862 142 K HN 0.051 nan 8.250 nan 0.000 0.534 143 N N 1.285 119.998 118.700 0.021 0.000 2.754 143 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 143 N C -1.386 174.119 175.510 -0.009 0.000 1.093 143 N CA 0.568 53.628 53.050 0.017 0.000 0.699 143 N CB -1.386 37.111 38.487 0.017 0.000 1.016 143 N HN 0.147 nan 8.380 nan 0.000 0.552 144 L N -0.446 120.758 121.223 -0.031 0.000 2.341 144 L HA 0.723 5.063 4.340 -0.000 0.000 0.267 144 L C -0.382 176.383 176.870 -0.174 0.000 1.009 144 L CA -1.247 53.511 54.840 -0.137 0.000 0.819 144 L CB 1.678 43.618 42.059 -0.199 0.000 1.323 144 L HN 0.059 nan 8.230 nan 0.000 0.425 145 L N 1.735 122.807 121.223 -0.252 0.000 2.356 145 L HA 0.542 4.882 4.340 -0.000 0.000 0.277 145 L C -1.012 175.704 176.870 -0.257 0.000 0.996 145 L CA -0.007 54.759 54.840 -0.123 0.000 0.822 145 L CB 1.234 43.306 42.059 0.022 0.000 1.256 145 L HN 0.420 nan 8.230 nan 0.000 0.413 146 H N 4.482 123.626 119.070 0.123 0.000 2.489 146 H HA 0.627 5.183 4.556 -0.000 0.000 0.343 146 H C -1.147 174.261 175.328 0.133 0.000 1.086 146 H CA -0.596 55.519 56.048 0.112 0.000 1.198 146 H CB 2.313 32.132 29.762 0.096 0.000 1.490 146 H HN 0.379 nan 8.280 nan 0.000 0.504 147 V N 3.928 123.977 119.914 0.224 0.000 2.380 147 V HA 0.186 4.306 4.120 -0.000 0.000 0.286 147 V C 0.033 176.196 176.094 0.116 0.000 1.015 147 V CA -0.527 61.868 62.300 0.159 0.000 0.834 147 V CB 1.530 33.426 31.823 0.122 0.000 1.009 147 V HN 0.766 nan 8.190 nan 0.000 0.428 148 T N 4.126 118.734 114.554 0.090 0.000 2.797 148 T HA 0.628 4.978 4.350 -0.000 0.000 0.279 148 T C -0.601 174.085 174.700 -0.023 0.000 0.991 148 T CA -0.506 61.611 62.100 0.029 0.000 0.979 148 T CB 1.568 70.444 68.868 0.013 0.000 0.943 148 T HN 0.925 nan 8.240 nan 0.000 0.444 149 D N -0.115 120.257 120.400 -0.048 0.000 2.477 149 D HA 0.491 5.131 4.640 -0.000 0.000 0.234 149 D C 0.120 176.355 176.300 -0.108 0.000 1.048 149 D CA -0.817 53.128 54.000 -0.091 0.000 0.959 149 D CB 1.135 41.870 40.800 -0.109 0.000 1.408 149 D HN 0.404 nan 8.370 nan 0.000 0.496 150 T N -1.688 112.781 114.554 -0.141 0.000 3.316 150 T HA 0.562 4.912 4.350 -0.000 0.000 0.253 150 T C 0.777 175.376 174.700 -0.169 0.000 0.995 150 T CA -0.557 61.462 62.100 -0.134 0.000 1.031 150 T CB -0.192 68.605 68.868 -0.118 0.000 1.125 150 T HN 0.531 nan 8.240 nan 0.000 0.539 151 G N 0.495 109.185 108.800 -0.183 0.000 2.494 151 G HA2 0.357 4.317 3.960 -0.000 0.000 0.270 151 G HA3 0.357 4.317 3.960 -0.000 0.000 0.270 151 G C 1.124 175.917 174.900 -0.179 0.000 1.423 151 G CA -0.108 44.870 45.100 -0.204 0.000 1.055 151 G HN 0.248 nan 8.290 nan 0.000 0.536 152 V N 0.134 119.941 119.914 -0.178 0.000 2.469 152 V HA 0.239 4.359 4.120 -0.000 0.000 0.251 152 V C 1.587 177.532 176.094 -0.249 0.000 1.064 152 V CA 2.662 64.829 62.300 -0.221 0.000 1.066 152 V CB -1.214 30.516 31.823 -0.156 0.000 0.667 152 V HN 2.129 nan 8.190 nan 0.000 0.461 153 G N -0.421 108.301 108.800 -0.131 0.000 2.828 153 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.463 153 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.463 153 G C -0.621 174.319 174.900 0.066 0.000 1.394 153 G CA 0.129 45.194 45.100 -0.058 0.000 0.862 153 G HN 0.584 nan 8.290 nan 0.000 0.540 154 M N 0.685 120.332 119.600 0.077 0.000 2.518 154 M HA 0.503 4.983 4.480 -0.000 0.000 0.300 154 M C 0.654 176.967 176.300 0.022 0.000 1.175 154 M CA -0.459 54.866 55.300 0.043 0.000 0.890 154 M CB 2.655 35.199 32.600 -0.094 0.000 1.710 154 M HN 1.048 nan 8.290 nan 0.000 0.453 155 T N -1.906 112.581 114.554 -0.111 0.000 2.874 155 T HA 0.348 4.698 4.350 -0.000 0.000 0.281 155 T C 1.159 175.747 174.700 -0.186 0.000 0.994 155 T CA -0.801 61.206 62.100 -0.155 0.000 1.015 155 T CB 1.002 69.712 68.868 -0.264 0.000 1.028 155 T HN 0.890 nan 8.240 nan 0.000 0.523 156 R N 0.907 121.221 120.500 -0.309 0.000 2.103 156 R HA -0.211 4.129 4.340 -0.000 0.000 0.242 156 R C 1.509 177.680 176.300 -0.216 0.000 1.142 156 R CA 1.910 57.766 56.100 -0.407 0.000 0.960 156 R CB -0.755 29.065 30.300 -0.801 0.000 0.858 156 R HN 0.659 nan 8.270 nan 0.000 0.439 157 E N 1.119 121.210 120.200 -0.181 0.000 2.085 157 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 157 E C 1.938 178.453 176.600 -0.143 0.000 0.994 157 E CA 1.871 58.193 56.400 -0.130 0.000 0.801 157 E CB -0.102 29.534 29.700 -0.108 0.000 0.743 157 E HN 0.582 nan 8.360 nan 0.000 0.453 158 E N 0.091 120.193 120.200 -0.163 0.000 2.150 158 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 158 E C 2.102 178.571 176.600 -0.218 0.000 0.985 158 E CA 0.470 56.766 56.400 -0.173 0.000 0.814 158 E CB -0.089 29.510 29.700 -0.168 0.000 0.752 158 E HN 0.224 nan 8.360 nan 0.000 0.466 159 L N 0.560 121.657 121.223 -0.210 0.000 2.017 159 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 159 L C 2.452 179.159 176.870 -0.271 0.000 1.073 159 L CA 0.910 55.592 54.840 -0.263 0.000 0.745 159 L CB -0.402 41.601 42.059 -0.093 0.000 0.894 159 L HN 0.070 nan 8.230 nan 0.000 0.432 160 V N -0.117 119.692 119.914 -0.176 0.000 2.244 160 V HA -0.303 3.817 4.120 -0.000 0.000 0.244 160 V C 2.502 178.489 176.094 -0.180 0.000 1.042 160 V CA 1.978 64.156 62.300 -0.203 0.000 1.006 160 V CB -0.516 31.110 31.823 -0.328 0.000 0.641 160 V HN 0.420 nan 8.190 nan 0.000 0.446 161 K N -0.012 120.302 120.400 -0.144 0.000 2.057 161 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 161 K C 2.021 178.555 176.600 -0.110 0.000 1.050 161 K CA 1.646 57.878 56.287 -0.091 0.000 0.935 161 K CB -0.132 32.323 32.500 -0.074 0.000 0.715 161 K HN 0.403 nan 8.250 nan 0.000 0.439 162 N N 0.672 119.262 118.700 -0.184 0.000 2.270 162 N HA -0.076 4.664 4.740 -0.000 0.000 0.181 162 N C 1.657 177.011 175.510 -0.260 0.000 1.016 162 N CA 0.948 53.870 53.050 -0.212 0.000 0.870 162 N CB 0.044 38.371 38.487 -0.266 0.000 0.979 162 N HN 0.225 nan 8.380 nan 0.000 0.431 163 L N -1.164 119.828 121.223 -0.386 0.000 2.463 163 L HA 0.251 4.591 4.340 -0.000 0.000 0.219 163 L C 1.973 178.872 176.870 0.048 0.000 1.088 163 L CA 0.463 55.061 54.840 -0.404 0.000 0.849 163 L CB -0.093 41.317 42.059 -1.081 0.000 1.012 163 L HN 0.110 nan 8.230 nan 0.000 0.468 164 G N -0.406 108.323 108.800 -0.117 0.000 2.838 164 G HA2 0.047 4.007 3.960 -0.000 0.000 0.210 164 G HA3 0.047 4.007 3.960 -0.000 0.000 0.210 164 G C 0.677 175.748 174.900 0.284 0.000 1.153 164 G CA 0.834 45.943 45.100 0.015 0.000 0.778 164 G HN 0.360 nan 8.290 nan 0.000 0.539 165 T N -2.794 111.871 114.554 0.185 0.000 2.716 165 T HA 0.751 5.101 4.350 -0.000 0.000 0.286 165 T C -0.801 173.985 174.700 0.144 0.000 1.052 165 T CA -0.760 61.442 62.100 0.170 0.000 1.024 165 T CB 2.439 71.373 68.868 0.110 0.000 1.349 165 T HN 0.314 nan 8.240 nan 0.000 0.525 171 T N 0.693 115.295 114.554 0.081 0.000 2.684 171 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 171 T C 2.713 177.503 174.700 0.150 0.000 1.036 171 T CA 2.117 64.289 62.100 0.119 0.000 1.148 171 T CB -0.037 68.884 68.868 0.088 0.000 0.863 171 T HN 0.286 nan 8.240 nan 0.000 0.436 172 S N 0.986 116.746 115.700 0.100 0.000 2.355 172 S HA -0.065 4.405 4.470 -0.000 0.000 0.222 172 S C 2.706 177.357 174.600 0.085 0.000 1.031 172 S CA 1.449 59.697 58.200 0.079 0.000 0.993 172 S CB -0.691 62.541 63.200 0.053 0.000 0.859 172 S HN 0.788 nan 8.310 nan 0.000 0.453 173 E N 0.761 121.019 120.200 0.097 0.000 2.160 173 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 173 E C 1.641 178.320 176.600 0.132 0.000 0.991 173 E CA 1.476 57.932 56.400 0.095 0.000 0.810 173 E CB -0.947 28.809 29.700 0.094 0.000 0.742 173 E HN 0.595 nan 8.360 nan 0.000 0.466 174 F N -0.281 119.679 119.950 0.017 0.000 2.270 174 F HA 0.156 4.683 4.527 -0.000 0.000 0.295 174 F C 2.123 177.934 175.800 0.019 0.000 1.087 174 F CA 0.959 58.971 58.000 0.020 0.000 1.365 174 F CB -0.099 38.917 39.000 0.027 0.000 1.056 174 F HN 0.224 nan 8.300 nan 0.000 0.506 175 L N 0.731 121.996 121.223 0.070 0.000 2.131 175 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 175 L C 1.920 178.739 176.870 -0.084 0.000 1.092 175 L CA 2.018 56.846 54.840 -0.021 0.000 0.759 175 L CB -1.054 41.030 42.059 0.042 0.000 0.903 175 L HN 0.217 nan 8.230 nan 0.000 0.435 176 N N -0.884 117.785 118.700 -0.052 0.000 2.251 176 N HA -0.181 4.559 4.740 -0.000 0.000 0.181 176 N C 1.843 177.298 175.510 -0.092 0.000 1.019 176 N CA 0.933 53.952 53.050 -0.053 0.000 0.862 176 N CB -0.057 38.421 38.487 -0.015 0.000 0.992 176 N HN 0.113 nan 8.380 nan 0.000 0.429 177 K N 0.271 120.601 120.400 -0.116 0.000 2.063 177 K HA -0.002 4.318 4.320 -0.000 0.000 0.208 177 K C 1.803 178.265 176.600 -0.230 0.000 1.048 177 K CA 1.333 57.537 56.287 -0.139 0.000 0.928 177 K CB -0.261 32.179 32.500 -0.099 0.000 0.713 177 K HN 0.148 nan 8.250 nan 0.000 0.442 178 M N 0.285 119.640 119.600 -0.408 0.000 2.159 178 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 178 M C 1.924 178.106 176.300 -0.196 0.000 1.063 178 M CA 1.840 56.907 55.300 -0.388 0.000 1.110 178 M CB -1.025 31.261 32.600 -0.523 0.000 1.374 178 M HN 0.199 nan 8.290 nan 0.000 0.411 179 T N 0.341 114.802 114.554 -0.154 0.000 2.732 179 T HA -0.017 4.333 4.350 -0.000 0.000 0.261 179 T C 1.172 175.831 174.700 -0.070 0.000 1.040 179 T CA 1.551 63.596 62.100 -0.091 0.000 1.145 179 T CB -0.363 68.463 68.868 -0.069 0.000 0.866 179 T HN 0.574 nan 8.240 nan 0.000 0.427 188 T N 0.805 115.373 114.554 0.023 0.000 3.086 188 T HA 0.117 4.467 4.350 -0.000 0.000 0.250 188 T C 1.909 176.646 174.700 0.063 0.000 1.074 188 T CA 0.869 62.989 62.100 0.033 0.000 0.988 188 T CB -0.218 68.651 68.868 0.001 0.000 0.988 188 T HN 0.852 nan 8.240 nan 0.000 0.530 189 S N 0.887 116.615 115.700 0.046 0.000 2.440 189 S HA -0.069 4.401 4.470 -0.000 0.000 0.238 189 S C 2.080 176.703 174.600 0.038 0.000 1.010 189 S CA 1.246 59.468 58.200 0.038 0.000 0.972 189 S CB -0.811 62.400 63.200 0.018 0.000 0.774 189 S HN 0.814 nan 8.310 nan 0.000 0.501 190 E N 1.808 122.037 120.200 0.048 0.000 2.060 190 E HA 0.253 4.603 4.350 -0.000 0.000 0.189 190 E C 2.063 178.712 176.600 0.081 0.000 0.974 190 E CA 0.961 57.390 56.400 0.048 0.000 0.808 190 E CB -1.021 28.704 29.700 0.042 0.000 0.768 190 E HN 0.617 nan 8.360 nan 0.000 0.453 191 L N -0.213 121.090 121.223 0.134 0.000 2.017 191 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 191 L C 2.902 179.959 176.870 0.312 0.000 1.073 191 L CA 1.316 56.311 54.840 0.258 0.000 0.745 191 L CB -0.415 41.841 42.059 0.329 0.000 0.894 191 L HN 0.297 nan 8.230 nan 0.000 0.432 192 I N -0.106 120.652 120.570 0.315 0.000 2.194 192 I HA -0.294 3.876 4.170 -0.000 0.000 0.246 192 I C 2.542 178.695 176.117 0.061 0.000 1.093 192 I CA 1.675 63.134 61.300 0.265 0.000 1.355 192 I CB -0.692 37.429 38.000 0.201 0.000 1.046 192 I HN 0.313 nan 8.210 nan 0.000 0.413 193 G N -0.494 108.327 108.800 0.036 0.000 2.402 193 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 193 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 193 G C 1.524 176.399 174.900 -0.042 0.000 1.162 193 G CA 0.326 45.417 45.100 -0.015 0.000 0.777 193 G HN 0.413 nan 8.290 nan 0.000 0.539 194 Q N -0.683 119.102 119.800 -0.025 0.000 2.124 194 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 194 Q C 2.486 178.402 176.000 -0.140 0.000 0.977 194 Q CA 1.670 57.444 55.803 -0.049 0.000 0.850 194 Q CB -0.432 28.307 28.738 0.002 0.000 0.901 194 Q HN 0.603 nan 8.270 nan 0.000 0.429 195 F N 0.263 120.044 119.950 -0.281 0.000 2.811 195 F HA 0.360 4.887 4.527 -0.000 0.000 0.301 195 F C 1.620 177.224 175.800 -0.327 0.000 1.151 195 F CA 0.441 58.124 58.000 -0.527 0.000 1.412 195 F CB -0.629 37.476 39.000 -1.492 0.000 1.113 195 F HN 0.269 nan 8.300 nan 0.000 0.579 196 G N 0.179 108.863 108.800 -0.193 0.000 2.198 196 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.260 196 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.260 196 G C 0.651 175.485 174.900 -0.110 0.000 1.025 196 G CA 0.940 45.961 45.100 -0.131 0.000 0.769 196 G HN 2.113 nan 8.290 nan 0.000 0.507 197 V N -2.832 117.034 119.914 -0.079 0.000 3.085 197 V HA 0.681 4.801 4.120 -0.000 0.000 0.345 197 V C 1.853 177.962 176.094 0.025 0.000 1.397 197 V CA 1.079 63.383 62.300 0.006 0.000 1.165 197 V CB 0.194 32.122 31.823 0.176 0.000 1.153 197 V HN 0.808 nan 8.190 nan 0.000 0.495 198 G N 0.365 109.158 108.800 -0.011 0.000 2.498 198 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 198 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 198 G C 1.080 175.959 174.900 -0.034 0.000 1.119 198 G CA 1.083 46.181 45.100 -0.004 0.000 0.766 198 G HN 0.598 nan 8.290 nan 0.000 0.552 199 F N 1.218 121.005 119.950 -0.271 0.000 2.091 199 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 199 F C 2.267 177.901 175.800 -0.277 0.000 1.103 199 F CA 1.120 58.903 58.000 -0.362 0.000 1.228 199 F CB -0.319 38.316 39.000 -0.608 0.000 0.984 199 F HN 0.221 nan 8.300 nan 0.000 0.477 200 Y N 0.633 120.896 120.300 -0.062 0.000 2.483 200 Y HA -0.140 4.410 4.550 -0.000 0.000 0.291 200 Y C 2.865 178.724 175.900 -0.069 0.000 1.143 200 Y CA 0.878 58.938 58.100 -0.067 0.000 1.289 200 Y CB -1.737 36.798 38.460 0.126 0.000 0.983 200 Y HN 0.248 nan 8.280 nan 0.000 0.556 201 S N -0.424 115.295 115.700 0.030 0.000 2.500 201 S HA -0.128 4.342 4.470 -0.000 0.000 0.239 201 S C 2.210 176.786 174.600 -0.039 0.000 0.989 201 S CA 0.551 58.779 58.200 0.047 0.000 0.951 201 S CB -0.581 62.658 63.200 0.064 0.000 0.759 201 S HN 0.372 nan 8.310 nan 0.000 0.523 202 A N 1.107 123.783 122.820 -0.239 0.000 1.978 202 A HA 0.094 4.414 4.320 -0.000 0.000 0.220 202 A C 1.632 178.955 177.584 -0.434 0.000 1.170 202 A CA 1.097 52.884 52.037 -0.416 0.000 0.636 202 A CB -1.029 17.572 19.000 -0.664 0.000 0.810 202 A HN 0.561 nan 8.150 nan 0.000 0.448 203 F N -0.208 119.644 119.950 -0.163 0.000 2.722 203 F HA 0.045 4.572 4.527 -0.000 0.000 0.298 203 F C 1.753 177.493 175.800 -0.100 0.000 1.175 203 F CA 0.292 58.227 58.000 -0.108 0.000 1.462 203 F CB -0.417 38.552 39.000 -0.053 0.000 1.111 203 F HN 0.131 nan 8.300 nan 0.000 0.592 204 L N -0.616 120.621 121.223 0.024 0.000 2.156 204 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 204 L C 2.038 178.877 176.870 -0.051 0.000 1.095 204 L CA 0.998 55.846 54.840 0.013 0.000 0.770 204 L CB -0.251 41.827 42.059 0.030 0.000 0.914 204 L HN 0.141 nan 8.230 nan 0.000 0.439 205 V N -5.066 114.717 119.914 -0.220 0.000 3.528 205 V HA 0.520 4.640 4.120 -0.000 0.000 0.294 205 V C 0.515 176.477 176.094 -0.220 0.000 1.404 205 V CA -0.018 62.123 62.300 -0.264 0.000 1.065 205 V CB -0.006 31.435 31.823 -0.637 0.000 0.904 205 V HN 0.108 nan 8.190 nan 0.000 0.435 206 A N -0.092 122.620 122.820 -0.181 0.000 2.386 206 A HA 0.724 5.044 4.320 -0.000 0.000 0.311 206 A C 0.166 177.797 177.584 0.079 0.000 1.068 206 A CA -0.192 51.782 52.037 -0.105 0.000 0.743 206 A CB 1.566 20.428 19.000 -0.229 0.000 1.258 206 A HN 0.102 nan 8.150 nan 0.000 0.429 207 D N 0.488 120.935 120.400 0.080 0.000 2.249 207 D HA 0.096 4.736 4.640 -0.000 0.000 0.205 207 D C 0.034 176.466 176.300 0.219 0.000 0.962 207 D CA 1.450 55.532 54.000 0.136 0.000 0.860 207 D CB 0.317 41.161 40.800 0.074 0.000 0.955 207 D HN 0.515 nan 8.370 nan 0.000 0.505 208 K N -0.034 120.464 120.400 0.164 0.000 2.498 208 K HA 0.492 4.812 4.320 -0.000 0.000 0.254 208 K C -1.371 175.277 176.600 0.079 0.000 0.933 208 K CA -0.642 55.767 56.287 0.202 0.000 0.806 208 K CB 3.574 36.157 32.500 0.137 0.000 1.301 208 K HN -0.311 nan 8.250 nan 0.000 0.432 209 V N 4.123 124.105 119.914 0.113 0.000 2.448 209 V HA 0.528 4.648 4.120 -0.000 0.000 0.295 209 V C -0.499 175.794 176.094 0.332 0.000 1.025 209 V CA -0.782 61.549 62.300 0.051 0.000 0.859 209 V CB 1.493 33.177 31.823 -0.230 0.000 0.988 209 V HN 0.609 nan 8.190 nan 0.000 0.431 210 I N 4.644 125.384 120.570 0.284 0.000 2.436 210 I HA 0.541 4.711 4.170 -0.000 0.000 0.289 210 I C -0.791 175.539 176.117 0.354 0.000 1.010 210 I CA -0.874 60.638 61.300 0.352 0.000 1.098 210 I CB 2.238 40.371 38.000 0.222 0.000 1.266 210 I HN 0.264 nan 8.210 nan 0.000 0.434 211 V N 4.640 124.819 119.914 0.442 0.000 2.378 211 V HA 0.384 4.504 4.120 -0.000 0.000 0.288 211 V C -0.058 176.161 176.094 0.209 0.000 1.016 211 V CA -0.403 62.048 62.300 0.251 0.000 0.840 211 V CB 1.541 33.405 31.823 0.067 0.000 0.994 211 V HN 0.733 nan 8.190 nan 0.000 0.431 212 T N 3.701 118.341 114.554 0.144 0.000 2.758 212 T HA 0.574 4.924 4.350 -0.000 0.000 0.285 212 T C -0.176 174.567 174.700 0.072 0.000 0.981 212 T CA -0.288 61.883 62.100 0.117 0.000 0.965 212 T CB 1.373 70.297 68.868 0.093 0.000 0.927 212 T HN 0.639 nan 8.240 nan 0.000 0.448 213 S N 2.106 117.851 115.700 0.076 0.000 2.540 213 S HA 0.678 5.148 4.470 -0.000 0.000 0.275 213 S C -1.532 173.110 174.600 0.070 0.000 1.123 213 S CA -0.854 57.373 58.200 0.044 0.000 0.907 213 S CB 1.314 64.519 63.200 0.008 0.000 1.081 213 S HN 0.557 nan 8.310 nan 0.000 0.476 214 K N 2.967 123.394 120.400 0.046 0.000 2.535 214 K HA 0.413 4.733 4.320 -0.000 0.000 0.253 214 K C -1.255 175.378 176.600 0.056 0.000 0.953 214 K CA -0.537 55.787 56.287 0.061 0.000 0.863 214 K CB 0.609 33.125 32.500 0.026 0.000 1.111 214 K HN 0.763 nan 8.250 nan 0.000 0.431 215 H N 3.280 122.350 119.070 0.002 0.000 2.502 215 H HA 0.321 4.877 4.556 -0.000 0.000 0.338 215 H C 0.189 175.513 175.328 -0.008 0.000 1.155 215 H CA -0.238 55.800 56.048 -0.017 0.000 1.237 215 H CB 1.593 31.339 29.762 -0.026 0.000 1.534 215 H HN 0.652 nan 8.280 nan 0.000 0.523 216 N N 1.984 120.617 118.700 -0.112 0.000 2.192 216 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 216 N C 0.496 176.130 175.510 0.206 0.000 1.013 216 N CA 1.004 54.076 53.050 0.038 0.000 0.863 216 N CB 0.069 38.515 38.487 -0.068 0.000 0.990 216 N HN 0.542 nan 8.380 nan 0.000 0.430 217 N N 0.426 119.398 118.700 0.452 0.000 2.314 217 N HA 0.033 4.773 4.740 -0.000 0.000 0.200 217 N C -0.604 174.953 175.510 0.078 0.000 1.135 217 N CA 0.242 53.391 53.050 0.165 0.000 0.835 217 N CB 0.544 39.061 38.487 0.050 0.000 0.989 217 N HN 0.241 nan 8.380 nan 0.000 0.478 218 D N -1.012 119.458 120.400 0.117 0.000 2.643 218 D HA 0.203 4.843 4.640 -0.000 0.000 0.283 218 D C -0.640 175.743 176.300 0.138 0.000 1.242 218 D CA -0.302 53.760 54.000 0.104 0.000 0.863 218 D CB 1.419 42.259 40.800 0.066 0.000 1.382 218 D HN 0.024 nan 8.370 nan 0.000 0.444 219 T N -1.348 113.312 114.554 0.176 0.000 2.899 219 T HA 0.370 4.720 4.350 -0.000 0.000 0.284 219 T C 0.454 175.245 174.700 0.152 0.000 1.004 219 T CA -0.681 61.486 62.100 0.112 0.000 1.043 219 T CB 0.923 69.813 68.868 0.037 0.000 1.013 219 T HN 0.348 nan 8.240 nan 0.000 0.518 220 Q N 0.896 120.724 119.800 0.047 0.000 2.286 220 Q HA 0.114 4.454 4.340 -0.000 0.000 0.290 220 Q C -0.985 174.997 176.000 -0.029 0.000 1.049 220 Q CA 0.472 56.306 55.803 0.052 0.000 0.923 220 Q CB 0.141 28.885 28.738 0.010 0.000 1.183 220 Q HN 0.788 nan 8.270 nan 0.000 0.383 221 H N 2.042 121.145 119.070 0.056 0.000 2.894 221 H HA 0.592 5.148 4.556 -0.000 0.000 0.368 221 H C -0.946 174.442 175.328 0.101 0.000 1.181 221 H CA -0.617 55.477 56.048 0.077 0.000 1.146 221 H CB 1.428 31.240 29.762 0.084 0.000 1.839 221 H HN 0.538 nan 8.280 nan 0.000 0.557 222 I N 0.976 121.703 120.570 0.262 0.000 2.498 222 I HA 0.180 4.350 4.170 -0.000 0.000 0.290 222 I C -1.244 175.066 176.117 0.322 0.000 1.032 222 I CA -0.605 60.840 61.300 0.241 0.000 1.073 222 I CB 1.848 39.947 38.000 0.165 0.000 1.251 222 I HN 0.444 nan 8.210 nan 0.000 0.426 223 W N 7.084 128.459 121.300 0.125 0.000 2.573 223 W HA 0.581 5.241 4.660 0.000 0.000 0.326 223 W C -0.827 175.797 176.519 0.174 0.000 1.049 223 W CA -0.115 57.314 57.345 0.141 0.000 1.220 223 W CB 1.400 30.891 29.460 0.051 0.000 1.373 223 W HN 0.534 nan 8.180 nan 0.000 0.507 224 E N 3.492 123.563 120.200 -0.215 0.000 2.383 224 E HA 0.742 5.092 4.350 -0.000 0.000 0.275 224 E C -1.432 174.864 176.600 -0.507 0.000 0.918 224 E CA -1.008 55.280 56.400 -0.187 0.000 0.764 224 E CB 2.104 31.808 29.700 0.007 0.000 1.252 224 E HN 0.275 nan 8.360 nan 0.000 0.449 225 S N 0.526 116.112 115.700 -0.190 0.000 2.565 225 S HA 0.380 4.850 4.470 -0.000 0.000 0.274 225 S C -1.452 173.330 174.600 0.304 0.000 1.144 225 S CA -0.161 58.052 58.200 0.022 0.000 0.849 225 S CB 1.047 64.282 63.200 0.058 0.000 1.103 225 S HN 0.724 nan 8.310 nan 0.000 0.455 226 D N 1.156 121.695 120.400 0.231 0.000 2.479 226 D HA 0.195 4.835 4.640 -0.000 0.000 0.218 226 D C 0.886 177.159 176.300 -0.046 0.000 1.177 226 D CA 0.845 54.960 54.000 0.193 0.000 0.830 226 D CB 0.026 40.885 40.800 0.098 0.000 1.014 226 D HN 1.293 nan 8.370 nan 0.000 0.503 227 S N -0.516 115.134 115.700 -0.083 0.000 2.205 227 S HA -0.229 4.241 4.470 -0.000 0.000 0.252 227 S C 0.656 175.217 174.600 -0.065 0.000 1.223 227 S CA 0.648 58.611 58.200 -0.395 0.000 1.349 227 S CB -2.401 60.208 63.200 -0.985 0.000 1.671 227 S HN 0.329 nan 8.310 nan 0.000 0.604 228 N N 2.758 121.492 118.700 0.057 0.000 2.280 228 N HA 0.265 5.005 4.740 -0.000 0.000 0.192 228 N C 0.353 175.965 175.510 0.171 0.000 1.109 228 N CA 1.085 54.185 53.050 0.083 0.000 0.855 228 N CB 0.417 38.917 38.487 0.021 0.000 0.974 228 N HN 1.034 nan 8.380 nan 0.000 0.482 229 E N -0.544 119.816 120.200 0.267 0.000 2.373 229 E HA 0.285 4.635 4.350 -0.000 0.000 0.272 229 E C -1.598 175.068 176.600 0.111 0.000 1.231 229 E CA -0.997 55.480 56.400 0.128 0.000 0.906 229 E CB 0.654 30.341 29.700 -0.022 0.000 1.397 229 E HN -0.080 nan 8.360 nan 0.000 0.410 230 F N -0.427 119.383 119.950 -0.233 0.000 2.678 230 F HA 0.828 5.355 4.527 -0.000 0.000 0.308 230 F C -1.318 174.349 175.800 -0.222 0.000 1.118 230 F CA -0.125 57.620 58.000 -0.425 0.000 0.959 230 F CB 1.848 40.337 39.000 -0.851 0.000 1.305 230 F HN 0.803 nan 8.300 nan 0.000 0.443 231 S N 1.294 116.949 115.700 -0.075 0.000 2.599 231 S HA 0.935 5.405 4.470 -0.000 0.000 0.287 231 S C -1.833 172.863 174.600 0.160 0.000 1.105 231 S CA -0.764 57.478 58.200 0.071 0.000 0.899 231 S CB 1.858 65.048 63.200 -0.017 0.000 1.100 231 S HN 0.976 nan 8.310 nan 0.000 0.482 232 V N 2.315 122.416 119.914 0.313 0.000 2.686 232 V HA 0.667 4.787 4.120 -0.000 0.000 0.306 232 V C -0.426 175.837 176.094 0.282 0.000 1.065 232 V CA -0.656 61.835 62.300 0.319 0.000 0.894 232 V CB 1.246 33.286 31.823 0.362 0.000 1.004 232 V HN 1.057 nan 8.190 nan 0.000 0.424 233 I N 1.184 121.910 120.570 0.259 0.000 3.074 233 I HA 0.998 5.168 4.170 -0.000 0.000 0.310 233 I C 0.039 176.263 176.117 0.179 0.000 1.153 233 I CA -1.142 60.280 61.300 0.202 0.000 0.993 233 I CB 2.296 40.353 38.000 0.095 0.000 1.237 233 I HN 0.623 nan 8.210 nan 0.000 0.443 234 A N 2.239 125.057 122.820 -0.003 0.000 2.450 234 A HA 0.187 4.507 4.320 -0.000 0.000 0.255 234 A C -0.190 177.288 177.584 -0.178 0.000 1.096 234 A CA -0.097 51.704 52.037 -0.394 0.000 0.778 234 A CB 0.062 18.878 19.000 -0.308 0.000 1.031 234 A HN 0.775 nan 8.150 nan 0.000 0.494 235 D N 3.913 124.205 120.400 -0.180 0.000 2.363 235 D HA 0.112 4.752 4.640 -0.000 0.000 0.263 235 D C -1.063 175.200 176.300 -0.061 0.000 1.258 235 D CA -1.510 52.451 54.000 -0.065 0.000 0.907 235 D CB 0.998 41.778 40.800 -0.034 0.000 1.107 235 D HN 0.310 nan 8.370 nan 0.000 0.495 236 P HA -0.110 nan 4.420 nan 0.000 0.228 236 P C 0.814 178.100 177.300 -0.023 0.000 1.151 236 P CA 0.587 63.670 63.100 -0.028 0.000 0.770 236 P CB 0.339 32.030 31.700 -0.015 0.000 0.786 237 R N -0.475 120.012 120.500 -0.021 0.000 2.299 237 R HA 0.236 4.576 4.340 -0.000 0.000 0.197 237 R C 1.377 177.663 176.300 -0.022 0.000 0.971 237 R CA 0.498 56.587 56.100 -0.019 0.000 1.030 237 R CB -0.387 29.904 30.300 -0.016 0.000 0.932 237 R HN 0.222 nan 8.270 nan 0.000 0.477 238 G N 1.736 110.519 108.800 -0.029 0.000 2.693 238 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.226 238 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.226 238 G C -0.649 174.238 174.900 -0.022 0.000 1.354 238 G CA -0.231 44.852 45.100 -0.028 0.000 0.873 238 G HN 0.410 nan 8.290 nan 0.000 0.562 239 N N 0.836 119.527 118.700 -0.015 0.000 2.466 239 N HA 0.339 5.079 4.740 -0.000 0.000 0.263 239 N C 1.592 177.095 175.510 -0.012 0.000 1.178 239 N CA 1.048 54.093 53.050 -0.009 0.000 0.983 239 N CB 0.324 38.809 38.487 -0.003 0.000 1.331 239 N HN 1.014 nan 8.380 nan 0.000 0.500 240 T N 0.022 114.567 114.554 -0.015 0.000 3.014 240 T HA 0.114 4.464 4.350 -0.000 0.000 0.250 240 T C 1.586 176.272 174.700 -0.024 0.000 1.060 240 T CA 0.124 62.212 62.100 -0.021 0.000 1.040 240 T CB -0.117 68.735 68.868 -0.026 0.000 0.971 240 T HN 0.335 nan 8.240 nan 0.000 0.497 241 L N 0.547 121.758 121.223 -0.020 0.000 2.375 241 L HA 0.342 4.682 4.340 -0.000 0.000 0.215 241 L C 2.492 179.344 176.870 -0.030 0.000 1.108 241 L CA 0.799 55.623 54.840 -0.025 0.000 0.830 241 L CB -0.646 41.401 42.059 -0.019 0.000 0.959 241 L HN 0.617 nan 8.230 nan 0.000 0.457 242 G N 0.545 109.331 108.800 -0.024 0.000 4.039 242 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.220 242 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.220 242 G C 0.548 175.428 174.900 -0.034 0.000 1.391 242 G CA 0.400 45.483 45.100 -0.027 0.000 0.920 242 G HN 0.349 nan 8.290 nan 0.000 0.599 243 R N -0.170 120.302 120.500 -0.047 0.000 2.736 243 R HA 0.543 4.883 4.340 -0.000 0.000 0.250 243 R C -0.003 176.252 176.300 -0.076 0.000 1.098 243 R CA 0.686 56.746 56.100 -0.067 0.000 0.978 243 R CB 0.651 30.896 30.300 -0.092 0.000 1.263 243 R HN 2.294 nan 8.270 nan 0.000 0.460 244 G N 0.940 109.693 108.800 -0.077 0.000 2.298 244 G HA2 0.060 4.020 3.960 -0.000 0.000 0.309 244 G HA3 0.060 4.020 3.960 -0.000 0.000 0.309 244 G C -1.528 173.341 174.900 -0.052 0.000 1.279 244 G CA -0.355 44.697 45.100 -0.080 0.000 1.042 244 G HN 0.604 nan 8.290 nan 0.000 0.480 245 T N 0.098 114.623 114.554 -0.049 0.000 2.956 245 T HA 0.690 5.040 4.350 -0.000 0.000 0.312 245 T C -0.874 173.827 174.700 0.001 0.000 1.151 245 T CA -0.242 61.843 62.100 -0.026 0.000 1.024 245 T CB 2.026 70.863 68.868 -0.051 0.000 1.140 245 T HN 0.749 nan 8.240 nan 0.000 0.473 246 T N 3.357 117.933 114.554 0.036 0.000 2.786 246 T HA 0.507 4.857 4.350 -0.000 0.000 0.283 246 T C -0.282 174.490 174.700 0.121 0.000 0.992 246 T CA -0.635 61.512 62.100 0.080 0.000 0.954 246 T CB 0.405 69.321 68.868 0.080 0.000 0.934 246 T HN 0.362 nan 8.240 nan 0.000 0.440 247 I N 3.879 124.529 120.570 0.134 0.000 2.304 247 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 247 I C 0.520 176.728 176.117 0.152 0.000 1.018 247 I CA -0.368 61.019 61.300 0.145 0.000 1.260 247 I CB 0.886 38.961 38.000 0.126 0.000 1.390 247 I HN 0.524 nan 8.210 nan 0.000 0.475 248 T N 7.841 122.483 114.554 0.148 0.000 2.770 248 T HA 0.575 4.925 4.350 -0.000 0.000 0.283 248 T C 0.082 174.767 174.700 -0.025 0.000 0.988 248 T CA -0.435 61.704 62.100 0.064 0.000 0.957 248 T CB 1.112 70.079 68.868 0.166 0.000 0.930 248 T HN 0.259 nan 8.240 nan 0.000 0.443 249 L N 3.467 124.619 121.223 -0.119 0.000 2.287 249 L HA 0.536 4.876 4.340 -0.000 0.000 0.287 249 L C -0.220 176.578 176.870 -0.119 0.000 1.022 249 L CA -1.171 53.587 54.840 -0.137 0.000 0.814 249 L CB 1.577 43.514 42.059 -0.203 0.000 1.217 249 L HN 0.326 nan 8.230 nan 0.000 0.420 250 V N 5.246 125.118 119.914 -0.070 0.000 2.322 250 V HA 0.202 4.322 4.120 -0.000 0.000 0.258 250 V C 0.562 176.631 176.094 -0.042 0.000 1.074 250 V CA -0.368 61.910 62.300 -0.036 0.000 0.909 250 V CB 0.641 32.468 31.823 0.007 0.000 1.090 250 V HN 0.532 nan 8.190 nan 0.000 0.486 251 L N 4.842 126.036 121.223 -0.049 0.000 2.490 251 L HA 0.208 4.548 4.340 -0.000 0.000 0.274 251 L C 0.935 177.803 176.870 -0.004 0.000 1.201 251 L CA 0.001 54.816 54.840 -0.042 0.000 0.869 251 L CB 0.169 42.227 42.059 -0.003 0.000 1.123 251 L HN 0.533 nan 8.230 nan 0.000 0.484 252 K N 1.966 122.365 120.400 -0.001 0.000 2.380 252 K HA -0.070 4.250 4.320 -0.000 0.000 0.267 252 K C 1.049 177.668 176.600 0.031 0.000 0.990 252 K CA -0.051 56.248 56.287 0.020 0.000 0.946 252 K CB 0.610 33.124 32.500 0.025 0.000 0.937 252 K HN 0.583 nan 8.250 nan 0.000 0.491 253 E N 2.098 122.315 120.200 0.028 0.000 2.130 253 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 253 E C 1.093 177.712 176.600 0.031 0.000 0.998 253 E CA 1.508 57.925 56.400 0.028 0.000 0.806 253 E CB 0.235 29.948 29.700 0.023 0.000 0.738 253 E HN 0.574 nan 8.360 nan 0.000 0.459 254 E N -0.377 119.844 120.200 0.035 0.000 2.489 254 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 254 E C 0.593 177.225 176.600 0.053 0.000 1.057 254 E CA 0.596 57.018 56.400 0.036 0.000 0.866 254 E CB 0.739 30.460 29.700 0.035 0.000 0.916 254 E HN 0.247 nan 8.360 nan 0.000 0.500 255 A N 1.468 124.336 122.820 0.079 0.000 2.630 255 A HA 0.192 4.512 4.320 -0.000 0.000 0.290 255 A C 1.768 179.441 177.584 0.148 0.000 1.267 255 A CA 0.205 52.340 52.037 0.165 0.000 0.950 255 A CB -0.159 18.969 19.000 0.213 0.000 1.144 255 A HN 0.251 nan 8.150 nan 0.000 0.527 256 S N -0.249 115.487 115.700 0.060 0.000 2.419 256 S HA -0.206 4.264 4.470 -0.000 0.000 0.233 256 S C 1.361 175.974 174.600 0.021 0.000 1.016 256 S CA 1.603 59.832 58.200 0.048 0.000 0.974 256 S CB -0.381 62.836 63.200 0.027 0.000 0.786 256 S HN 0.482 nan 8.310 nan 0.000 0.492 257 D N 0.497 120.851 120.400 -0.077 0.000 2.351 257 D HA -0.083 4.557 4.640 -0.000 0.000 0.216 257 D C 0.759 176.959 176.300 -0.168 0.000 0.968 257 D CA 0.709 54.614 54.000 -0.159 0.000 0.899 257 D CB -0.381 40.259 40.800 -0.266 0.000 0.907 257 D HN 0.676 nan 8.370 nan 0.000 0.514 258 Y N -0.624 119.733 120.300 0.095 0.000 2.471 258 Y HA 0.205 4.755 4.550 -0.000 0.000 0.286 258 Y C 1.492 177.464 175.900 0.121 0.000 1.188 258 Y CA -0.051 58.132 58.100 0.138 0.000 1.286 258 Y CB 0.284 38.863 38.460 0.199 0.000 1.072 258 Y HN 0.019 nan 8.280 nan 0.000 0.517 259 L N -0.661 120.675 121.223 0.188 0.000 2.590 259 L HA 0.105 4.445 4.340 -0.000 0.000 0.227 259 L C 0.336 177.291 176.870 0.142 0.000 1.099 259 L CA 0.110 55.043 54.840 0.155 0.000 0.872 259 L CB 0.176 42.302 42.059 0.111 0.000 1.088 259 L HN -0.013 nan 8.230 nan 0.000 0.479 260 E N 1.251 121.518 120.200 0.111 0.000 2.259 260 E HA 0.106 4.456 4.350 -0.000 0.000 0.281 260 E C 1.046 177.712 176.600 0.110 0.000 1.037 260 E CA -0.035 56.419 56.400 0.090 0.000 0.854 260 E CB 1.622 31.345 29.700 0.038 0.000 1.051 260 E HN 0.161 nan 8.360 nan 0.000 0.409 261 L N 2.644 123.938 121.223 0.118 0.000 1.971 261 L HA -0.286 4.054 4.340 -0.000 0.000 0.215 261 L C 2.000 178.913 176.870 0.071 0.000 1.072 261 L CA 1.875 56.783 54.840 0.115 0.000 0.758 261 L CB -0.560 41.553 42.059 0.089 0.000 0.889 261 L HN 0.604 nan 8.230 nan 0.000 0.433 262 D N -0.847 119.574 120.400 0.034 0.000 2.126 262 D HA -0.238 4.402 4.640 -0.000 0.000 0.190 262 D C 1.753 178.062 176.300 0.016 0.000 1.001 262 D CA 2.331 56.337 54.000 0.011 0.000 0.841 262 D CB -0.766 40.030 40.800 -0.005 0.000 0.949 262 D HN 0.331 nan 8.370 nan 0.000 0.446 263 T N 1.615 116.184 114.554 0.025 0.000 2.622 263 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 263 T C 2.140 176.882 174.700 0.070 0.000 1.047 263 T CA 1.063 63.180 62.100 0.027 0.000 1.159 263 T CB -0.176 68.695 68.868 0.005 0.000 0.863 263 T HN 0.112 nan 8.240 nan 0.000 0.422 264 I N 1.682 122.325 120.570 0.121 0.000 2.118 264 I HA -0.186 3.984 4.170 -0.000 0.000 0.241 264 I C 2.368 178.527 176.117 0.070 0.000 1.070 264 I CA 1.636 63.020 61.300 0.141 0.000 1.327 264 I CB -1.020 37.090 38.000 0.183 0.000 1.034 264 I HN 0.348 nan 8.210 nan 0.000 0.405 265 K N 0.404 120.839 120.400 0.058 0.000 2.044 265 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 265 K C 1.841 178.421 176.600 -0.032 0.000 1.049 265 K CA 1.481 57.782 56.287 0.023 0.000 0.927 265 K CB -0.298 32.214 32.500 0.019 0.000 0.713 265 K HN 0.374 nan 8.250 nan 0.000 0.443 266 N N 1.097 119.772 118.700 -0.043 0.000 2.120 266 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 266 N C 1.951 177.356 175.510 -0.175 0.000 1.024 266 N CA 1.047 54.043 53.050 -0.091 0.000 0.852 266 N CB -0.210 38.235 38.487 -0.071 0.000 1.003 266 N HN 0.158 nan 8.380 nan 0.000 0.424 267 L N 0.467 121.591 121.223 -0.165 0.000 2.005 267 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 267 L C 2.324 178.965 176.870 -0.381 0.000 1.072 267 L CA 0.804 55.438 54.840 -0.345 0.000 0.744 267 L CB -0.594 41.388 42.059 -0.129 0.000 0.895 267 L HN -0.060 nan 8.230 nan 0.000 0.433 268 V N 0.238 120.067 119.914 -0.142 0.000 2.332 268 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 268 V C 2.535 178.561 176.094 -0.114 0.000 1.055 268 V CA 2.036 64.293 62.300 -0.071 0.000 1.038 268 V CB -0.651 31.176 31.823 0.005 0.000 0.651 268 V HN 0.458 nan 8.190 nan 0.000 0.450 269 K N 0.331 120.650 120.400 -0.136 0.000 2.147 269 K HA -0.241 4.079 4.320 -0.000 0.000 0.205 269 K C 2.254 178.731 176.600 -0.205 0.000 1.049 269 K CA 1.805 58.006 56.287 -0.143 0.000 0.936 269 K CB -0.097 32.332 32.500 -0.118 0.000 0.722 269 K HN 0.454 nan 8.250 nan 0.000 0.446 270 K N -0.468 119.754 120.400 -0.296 0.000 2.116 270 K HA -0.089 4.231 4.320 -0.000 0.000 0.203 270 K C 1.197 177.668 176.600 -0.215 0.000 1.052 270 K CA 1.012 57.100 56.287 -0.331 0.000 0.952 270 K CB 0.028 32.248 32.500 -0.467 0.000 0.729 270 K HN 0.263 nan 8.250 nan 0.000 0.446 271 Y N -0.259 119.967 120.300 -0.123 0.000 2.466 271 Y HA 0.125 4.675 4.550 -0.000 0.000 0.272 271 Y C 1.474 177.308 175.900 -0.110 0.000 1.169 271 Y CA -0.534 57.503 58.100 -0.106 0.000 1.285 271 Y CB 0.848 39.253 38.460 -0.092 0.000 1.078 271 Y HN 0.058 nan 8.280 nan 0.000 0.523 272 S N -0.696 114.987 115.700 -0.028 0.000 2.526 272 S HA -0.087 4.383 4.470 -0.000 0.000 0.220 272 S C 1.703 176.215 174.600 -0.147 0.000 1.017 272 S CA -0.224 57.944 58.200 -0.054 0.000 0.930 272 S CB 0.202 63.369 63.200 -0.055 0.000 0.856 272 S HN 0.439 nan 8.310 nan 0.000 0.497 273 Q N 0.470 120.081 119.800 -0.314 0.000 2.268 273 Q HA -0.140 4.200 4.340 -0.000 0.000 0.210 273 Q C 0.158 175.882 176.000 -0.459 0.000 0.988 273 Q CA 1.588 57.090 55.803 -0.502 0.000 0.883 273 Q CB -0.095 28.142 28.738 -0.836 0.000 0.911 273 Q HN 0.524 nan 8.270 nan 0.000 0.430 274 F N -0.337 119.613 119.950 -0.001 0.000 2.654 274 F HA 0.318 4.845 4.527 -0.000 0.000 0.303 274 F C -0.097 175.687 175.800 -0.026 0.000 1.099 274 F CA -0.818 57.173 58.000 -0.015 0.000 1.270 274 F CB 0.513 39.510 39.000 -0.005 0.000 1.024 274 F HN -0.072 nan 8.300 nan 0.000 0.548 275 I N 1.190 121.816 120.570 0.093 0.000 2.395 275 I HA 0.130 4.300 4.170 -0.000 0.000 0.289 275 I C 1.008 177.106 176.117 -0.032 0.000 1.023 275 I CA -0.051 61.286 61.300 0.062 0.000 1.350 275 I CB 0.720 38.769 38.000 0.082 0.000 1.409 275 I HN 0.107 nan 8.210 nan 0.000 0.507 276 N N 4.621 123.215 118.700 -0.178 0.000 2.461 276 N HA 0.029 4.769 4.740 -0.000 0.000 0.188 276 N C -0.227 174.966 175.510 -0.528 0.000 1.134 276 N CA 0.509 53.328 53.050 -0.385 0.000 0.878 276 N CB 0.147 38.313 38.487 -0.535 0.000 0.972 276 N HN 0.345 nan 8.380 nan 0.000 0.456 277 F N 1.552 121.484 119.950 -0.030 0.000 2.458 277 F HA 0.408 4.934 4.527 -0.000 0.000 0.330 277 F C -1.810 173.936 175.800 -0.089 0.000 1.082 277 F CA -2.775 55.198 58.000 -0.045 0.000 0.995 277 F CB 0.969 39.947 39.000 -0.037 0.000 1.170 277 F HN -0.188 nan 8.300 nan 0.000 0.478 278 P HA 0.211 nan 4.420 nan 0.000 0.271 278 P C -0.691 176.420 177.300 -0.316 0.000 1.220 278 P CA 0.363 63.353 63.100 -0.185 0.000 0.768 278 P CB 0.976 32.582 31.700 -0.157 0.000 0.848 279 I N 4.406 124.721 120.570 -0.426 0.000 2.433 279 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 279 I C -0.212 175.645 176.117 -0.434 0.000 1.001 279 I CA -0.931 60.191 61.300 -0.297 0.000 1.119 279 I CB 1.267 39.205 38.000 -0.103 0.000 1.289 279 I HN 0.309 nan 8.210 nan 0.000 0.438 280 Y N 4.343 124.671 120.300 0.048 0.000 2.562 280 Y HA 0.667 5.217 4.550 -0.000 0.000 0.343 280 Y C -0.225 175.851 175.900 0.293 0.000 1.025 280 Y CA -1.056 57.137 58.100 0.156 0.000 1.082 280 Y CB 2.004 40.546 38.460 0.136 0.000 1.264 280 Y HN 0.105 nan 8.280 nan 0.000 0.478 281 V N 1.263 121.516 119.914 0.566 0.000 2.531 281 V HA 0.117 4.237 4.120 -0.000 0.000 0.301 281 V C -0.986 175.481 176.094 0.622 0.000 1.034 281 V CA -1.186 61.432 62.300 0.530 0.000 0.865 281 V CB 1.922 33.930 31.823 0.308 0.000 0.995 281 V HN 0.861 nan 8.190 nan 0.000 0.424 282 W N 6.355 127.906 121.300 0.419 0.000 2.659 282 W HA 0.358 5.018 4.660 -0.000 0.000 0.342 282 W C 0.142 176.811 176.519 0.250 0.000 1.287 282 W CA 0.149 57.550 57.345 0.093 0.000 1.460 282 W CB 0.841 30.178 29.460 -0.205 0.000 1.503 282 W HN 0.742 nan 8.180 nan 0.000 0.483 283 S N 3.245 118.868 115.700 -0.129 0.000 2.634 283 S HA 0.664 5.134 4.470 -0.000 0.000 0.296 283 S C -0.357 173.849 174.600 -0.656 0.000 1.104 283 S CA -0.858 57.205 58.200 -0.227 0.000 0.920 283 S CB 1.772 64.900 63.200 -0.120 0.000 1.111 283 S HN 0.398 nan 8.310 nan 0.000 0.493 284 S N -0.218 114.874 115.700 -1.014 0.000 2.549 284 S HA 0.918 5.388 4.470 -0.000 0.000 0.297 284 S C -0.197 174.008 174.600 -0.660 0.000 1.115 284 S CA -0.513 56.932 58.200 -1.259 0.000 1.059 284 S CB 1.031 62.998 63.200 -2.055 0.000 1.046 284 S HN 1.327 nan 8.310 nan 0.000 0.506 330 V N -0.521 119.270 119.914 -0.205 0.000 2.715 330 V HA 1.006 5.126 4.120 -0.000 0.000 0.310 330 V C -0.963 174.920 176.094 -0.352 0.000 1.054 330 V CA -1.439 60.780 62.300 -0.135 0.000 0.928 330 V CB 1.398 33.169 31.823 -0.087 0.000 1.007 330 V HN 0.744 nan 8.190 nan 0.000 0.437 331 W N 1.453 122.560 121.300 -0.322 0.000 2.570 331 W HA 0.830 5.490 4.660 -0.000 0.000 0.337 331 W C -0.162 175.760 176.519 -0.995 0.000 1.067 331 W CA 0.198 57.118 57.345 -0.709 0.000 1.229 331 W CB 1.474 30.478 29.460 -0.760 0.000 1.355 331 W HN 0.918 nan 8.180 nan 0.000 0.555 332 D N -0.072 119.628 120.400 -1.166 0.000 2.742 332 D HA 0.193 4.833 4.640 -0.000 0.000 0.262 332 D C -1.772 174.172 176.300 -0.594 0.000 1.240 332 D CA -1.002 52.445 54.000 -0.922 0.000 0.752 332 D CB 0.681 41.301 40.800 -0.300 0.000 1.290 332 D HN 0.273 nan 8.370 nan 0.000 0.420 333 W N 1.439 122.758 121.300 0.033 0.000 2.223 333 W HA 0.298 4.958 4.660 -0.000 0.000 0.334 333 W C 0.753 177.340 176.519 0.113 0.000 1.334 333 W CA -0.098 57.350 57.345 0.171 0.000 1.246 333 W CB 0.440 29.935 29.460 0.058 0.000 1.184 333 W HN 0.189 nan 8.180 nan 0.000 0.563 334 E N 3.400 123.876 120.200 0.460 0.000 2.191 334 E HA 0.222 4.572 4.350 -0.000 0.000 0.263 334 E C -1.237 175.599 176.600 0.394 0.000 0.881 334 E CA -1.215 55.373 56.400 0.313 0.000 0.757 334 E CB 1.136 30.921 29.700 0.141 0.000 1.147 334 E HN 0.356 nan 8.360 nan 0.000 0.414 335 L N 5.057 126.495 121.223 0.358 0.000 2.499 335 L HA 0.037 4.377 4.340 -0.000 0.000 0.273 335 L C 0.446 177.323 176.870 0.010 0.000 1.195 335 L CA 0.662 55.571 54.840 0.114 0.000 0.882 335 L CB 0.624 42.740 42.059 0.094 0.000 1.133 335 L HN 0.819 nan 8.230 nan 0.000 0.483 336 M N 2.821 122.370 119.600 -0.084 0.000 2.491 336 M HA 0.196 4.676 4.480 -0.000 0.000 0.259 336 M C -0.005 176.240 176.300 -0.092 0.000 1.163 336 M CA 0.274 55.538 55.300 -0.060 0.000 1.109 336 M CB -0.769 31.806 32.600 -0.042 0.000 1.353 336 M HN 0.810 nan 8.290 nan 0.000 0.500 337 N N 0.000 118.623 118.700 -0.128 0.000 1.763 337 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 337 N CA 0.000 52.981 53.050 -0.115 0.000 0.885 337 N CB 0.000 38.415 38.487 -0.120 0.000 1.341 337 N HN 0.000 nan 8.380 nan 0.000 0.667