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 2gw4_1_B DATA FIRST_RESID 65 DATA SEQUENCE NRVFAKYPDH IPDYFKQSFP KGFSWERSLM FEDGGVCIAT NDITLKGDTF DATA SEQUENCE FNKVRFDGVN FPPNGPVMQK KTLKWEASTE KMYLRDGVLT GDITMALLLK DATA SEQUENCE GDVHYRCDFR TTYKSRQEGV KLPGYHFVDH CISILRHDKD YNEVKLYEHA DATA SEQUENCE VAHSGL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 65 N C 0.000 175.617 175.510 0.179 0.000 1.280 65 N CA 0.000 53.256 53.050 0.344 0.000 0.885 65 N CB 0.000 38.690 38.487 0.338 0.000 1.341 66 R N 1.694 122.141 120.500 -0.088 0.000 2.377 66 R HA 0.159 4.499 4.340 0.000 0.000 0.207 66 R C 1.132 177.208 176.300 -0.375 0.000 1.075 66 R CA 0.693 56.481 56.100 -0.520 0.000 1.035 66 R CB -0.387 28.930 30.300 -1.638 0.000 0.857 66 R HN 0.451 nan 8.270 nan 0.000 0.475 67 V N -0.125 119.693 119.914 -0.159 0.000 2.515 67 V HA -0.140 3.980 4.120 0.000 0.000 0.250 67 V C 0.527 176.417 176.094 -0.340 0.000 1.058 67 V CA 1.210 63.376 62.300 -0.223 0.000 1.064 67 V CB -0.430 31.084 31.823 -0.515 0.000 0.675 67 V HN 0.150 nan 8.190 nan 0.000 0.461 68 F N 0.990 120.912 119.950 -0.046 0.000 2.626 68 F HA 0.603 5.130 4.527 0.000 0.000 0.353 68 F C 0.387 176.188 175.800 0.003 0.000 1.230 68 F CA 0.177 58.169 58.000 -0.012 0.000 1.298 68 F CB -0.088 38.892 39.000 -0.033 0.000 1.670 68 F HN 0.045 nan 8.300 nan 0.000 0.633 69 A N 1.971 124.871 122.820 0.133 0.000 2.488 69 A HA 0.438 4.758 4.320 0.000 0.000 0.295 69 A C -0.833 176.837 177.584 0.143 0.000 1.045 69 A CA -1.034 51.063 52.037 0.101 0.000 0.703 69 A CB 1.132 20.174 19.000 0.071 0.000 1.271 69 A HN 0.341 nan 8.150 nan 0.000 0.400 70 K N 2.527 122.968 120.400 0.069 0.000 2.315 70 K HA 0.332 4.652 4.320 0.000 0.000 0.291 70 K C -1.531 175.069 176.600 -0.000 0.000 1.074 70 K CA 0.147 56.480 56.287 0.077 0.000 0.936 70 K CB 0.022 32.570 32.500 0.079 0.000 1.049 70 K HN 0.617 nan 8.250 nan 0.000 0.471 71 Y N 5.514 125.815 120.300 0.001 0.000 2.326 71 Y HA 0.250 4.800 4.550 0.000 0.000 0.337 71 Y C -1.587 174.283 175.900 -0.049 0.000 1.023 71 Y CA -1.908 56.168 58.100 -0.039 0.000 1.143 71 Y CB 1.011 39.437 38.460 -0.058 0.000 1.183 71 Y HN 0.615 nan 8.280 nan 0.000 0.485 72 P HA 0.059 nan 4.420 nan 0.000 0.274 72 P C -0.160 177.139 177.300 -0.001 0.000 1.237 72 P CA -0.219 62.891 63.100 0.016 0.000 0.793 72 P CB 1.347 33.048 31.700 0.001 0.000 0.977 73 D N -0.010 120.438 120.400 0.081 0.000 2.182 73 D HA -0.178 4.462 4.640 0.000 0.000 0.201 73 D C 1.578 177.916 176.300 0.065 0.000 0.986 73 D CA 1.420 55.462 54.000 0.071 0.000 0.847 73 D CB -0.272 40.584 40.800 0.092 0.000 0.942 73 D HN 0.633 nan 8.370 nan 0.000 0.467 74 H N -0.284 118.806 119.070 0.032 0.000 2.547 74 H HA 0.166 4.722 4.556 0.000 0.000 0.266 74 H C 0.556 175.890 175.328 0.011 0.000 0.988 74 H CA 0.074 56.136 56.048 0.022 0.000 1.147 74 H CB -0.013 29.766 29.762 0.028 0.000 1.365 74 H HN 0.112 nan 8.280 nan 0.000 0.589 75 I N 2.812 123.193 120.570 -0.316 0.000 2.410 75 I HA 0.275 4.445 4.170 0.000 0.000 0.286 75 I C -2.529 173.497 176.117 -0.150 0.000 1.009 75 I CA -2.351 58.797 61.300 -0.253 0.000 1.111 75 I CB 2.105 39.894 38.000 -0.352 0.000 1.262 75 I HN -0.172 nan 8.210 nan 0.000 0.443 76 P HA -0.063 nan 4.420 nan 0.000 0.262 76 P C -0.691 176.385 177.300 -0.374 0.000 1.182 76 P CA 0.085 63.066 63.100 -0.199 0.000 0.761 76 P CB 0.447 32.058 31.700 -0.149 0.000 0.795 77 D N 2.608 122.737 120.400 -0.452 0.000 2.479 77 D HA 0.019 4.659 4.640 0.000 0.000 0.218 77 D C 0.691 176.630 176.300 -0.601 0.000 1.131 77 D CA -0.392 53.133 54.000 -0.791 0.000 0.916 77 D CB -0.101 40.367 40.800 -0.554 0.000 1.022 77 D HN 0.353 nan 8.370 nan 0.000 0.515 78 Y N 3.406 123.168 120.300 -0.898 0.000 2.256 78 Y HA -0.262 4.288 4.550 0.000 0.000 0.288 78 Y C 1.059 176.352 175.900 -1.013 0.000 1.155 78 Y CA 1.742 59.271 58.100 -0.953 0.000 1.203 78 Y CB 0.001 37.736 38.460 -1.207 0.000 0.980 78 Y HN 0.320 nan 8.280 nan 0.000 0.530 79 F N -0.186 119.512 119.950 -0.420 0.000 2.149 79 F HA -0.009 4.518 4.527 0.000 0.000 0.294 79 F C 2.139 177.837 175.800 -0.170 0.000 1.095 79 F CA 1.151 58.859 58.000 -0.486 0.000 1.276 79 F CB -0.667 38.061 39.000 -0.454 0.000 1.023 79 F HN -0.223 nan 8.300 nan 0.000 0.480 80 K N 0.187 120.580 120.400 -0.013 0.000 2.365 80 K HA -0.094 4.226 4.320 0.000 0.000 0.199 80 K C 1.736 178.381 176.600 0.074 0.000 1.045 80 K CA 0.732 57.063 56.287 0.075 0.000 0.962 80 K CB -0.227 32.264 32.500 -0.016 0.000 0.759 80 K HN 0.426 nan 8.250 nan 0.000 0.469 81 Q N -0.095 119.639 119.800 -0.109 0.000 2.389 81 Q HA 0.048 4.388 4.340 0.000 0.000 0.204 81 Q C 0.948 176.848 176.000 -0.166 0.000 0.944 81 Q CA 0.493 56.207 55.803 -0.148 0.000 0.908 81 Q CB 0.427 29.002 28.738 -0.273 0.000 1.002 81 Q HN 0.058 nan 8.270 nan 0.000 0.493 82 S N 0.726 116.282 115.700 -0.240 0.000 2.906 82 S HA 0.113 4.583 4.470 0.000 0.000 0.234 82 S C -0.567 173.670 174.600 -0.604 0.000 0.973 82 S CA 0.320 58.261 58.200 -0.431 0.000 1.036 82 S CB -0.190 62.665 63.200 -0.575 0.000 0.798 82 S HN 0.121 nan 8.310 nan 0.000 0.498 83 F N 0.788 120.753 119.950 0.025 0.000 2.620 83 F HA 0.407 4.934 4.527 0.000 0.000 0.320 83 F C -1.750 174.067 175.800 0.029 0.000 1.069 83 F CA -2.134 55.913 58.000 0.079 0.000 0.953 83 F CB 1.004 40.089 39.000 0.140 0.000 1.322 83 F HN -0.208 nan 8.300 nan 0.000 0.479 84 P HA -0.059 nan 4.420 nan 0.000 0.233 84 P C 0.652 178.054 177.300 0.169 0.000 1.167 84 P CA 1.148 64.407 63.100 0.265 0.000 0.770 84 P CB 0.255 32.047 31.700 0.154 0.000 0.837 85 K N -0.204 120.206 120.400 0.018 0.000 2.147 85 K HA 0.095 4.415 4.320 0.000 0.000 0.205 85 K C 1.320 177.862 176.600 -0.096 0.000 1.049 85 K CA 0.916 57.184 56.287 -0.032 0.000 0.936 85 K CB -0.469 31.997 32.500 -0.056 0.000 0.722 85 K HN 0.280 nan 8.250 nan 0.000 0.446 86 G N 0.803 109.381 108.800 -0.370 0.000 2.685 86 G HA2 -0.159 3.801 3.960 0.000 0.000 0.387 86 G HA3 -0.159 3.801 3.960 0.000 0.000 0.387 86 G C -0.627 174.174 174.900 -0.166 0.000 1.324 86 G CA -0.318 44.492 45.100 -0.484 0.000 0.878 86 G HN 0.266 nan 8.290 nan 0.000 0.527 87 F N -1.643 118.190 119.950 -0.195 0.000 2.711 87 F HA 0.923 5.450 4.527 0.000 0.000 0.313 87 F C -0.110 175.753 175.800 0.106 0.000 1.141 87 F CA -0.448 57.545 58.000 -0.012 0.000 0.941 87 F CB 1.276 40.322 39.000 0.076 0.000 1.349 87 F HN 1.637 nan 8.300 nan 0.000 0.464 88 S N 0.378 116.174 115.700 0.160 0.000 2.627 88 S HA 0.849 5.319 4.470 0.000 0.000 0.283 88 S C -1.714 173.061 174.600 0.292 0.000 1.127 88 S CA -0.642 57.538 58.200 -0.033 0.000 0.863 88 S CB 2.238 65.400 63.200 -0.063 0.000 1.121 88 S HN 1.455 nan 8.310 nan 0.000 0.479 89 W N -0.073 121.268 121.300 0.069 0.000 3.083 89 W HA 0.758 5.418 4.660 0.000 0.000 0.333 89 W C -1.601 174.873 176.519 -0.076 0.000 1.217 89 W CA -0.777 56.586 57.345 0.029 0.000 1.170 89 W CB 0.862 30.355 29.460 0.055 0.000 1.437 89 W HN 0.753 nan 8.180 nan 0.000 0.557 90 E N 1.922 122.307 120.200 0.308 0.000 2.266 90 E HA 0.587 4.937 4.350 0.000 0.000 0.268 90 E C -1.255 175.445 176.600 0.167 0.000 0.879 90 E CA -1.126 55.379 56.400 0.174 0.000 0.762 90 E CB 3.590 33.302 29.700 0.020 0.000 1.199 90 E HN 0.399 nan 8.360 nan 0.000 0.422 91 R N 1.141 121.718 120.500 0.128 0.000 2.604 91 R HA 0.378 4.718 4.340 0.000 0.000 0.281 91 R C -1.476 174.730 176.300 -0.156 0.000 1.020 91 R CA -0.468 55.587 56.100 -0.075 0.000 0.899 91 R CB 1.688 31.889 30.300 -0.165 0.000 1.205 91 R HN 0.680 nan 8.270 nan 0.000 0.450 92 S N 3.786 119.364 115.700 -0.204 0.000 2.472 92 S HA 0.612 5.082 4.470 0.000 0.000 0.303 92 S C -0.852 173.585 174.600 -0.272 0.000 1.099 92 S CA -0.852 57.235 58.200 -0.189 0.000 1.077 92 S CB 1.574 64.703 63.200 -0.119 0.000 1.031 92 S HN 0.358 nan 8.310 nan 0.000 0.487 93 L N 2.978 124.057 121.223 -0.239 0.000 2.342 93 L HA 0.505 4.845 4.340 0.000 0.000 0.276 93 L C -0.360 176.425 176.870 -0.141 0.000 0.997 93 L CA -0.181 54.503 54.840 -0.260 0.000 0.838 93 L CB 1.352 43.302 42.059 -0.181 0.000 1.224 93 L HN 0.727 nan 8.230 nan 0.000 0.416 94 M N 3.931 123.429 119.600 -0.170 0.000 2.047 94 M HA 0.456 4.936 4.480 0.000 0.000 0.342 94 M C -0.961 175.243 176.300 -0.160 0.000 1.058 94 M CA -0.264 54.984 55.300 -0.086 0.000 0.991 94 M CB 0.743 33.314 32.600 -0.048 0.000 1.474 94 M HN 0.210 nan 8.290 nan 0.000 0.419 95 F N 1.329 121.284 119.950 0.008 0.000 2.375 95 F HA 0.136 4.663 4.527 0.000 0.000 0.333 95 F C 1.707 177.489 175.800 -0.031 0.000 1.104 95 F CA -0.458 57.514 58.000 -0.046 0.000 1.149 95 F CB 0.744 39.770 39.000 0.043 0.000 1.190 95 F HN 0.624 nan 8.300 nan 0.000 0.533 96 E N -0.073 120.182 120.200 0.092 0.000 2.333 96 E HA -0.218 4.132 4.350 0.000 0.000 0.198 96 E C 0.449 177.170 176.600 0.201 0.000 1.007 96 E CA 1.512 57.987 56.400 0.125 0.000 0.845 96 E CB -0.404 29.363 29.700 0.112 0.000 0.766 96 E HN 0.678 nan 8.360 nan 0.000 0.507 97 D N -0.639 119.955 120.400 0.323 0.000 2.388 97 D HA 0.147 4.787 4.640 0.000 0.000 0.221 97 D C 1.228 177.626 176.300 0.163 0.000 1.133 97 D CA 0.261 54.416 54.000 0.259 0.000 0.831 97 D CB 0.565 41.558 40.800 0.321 0.000 0.962 97 D HN 0.326 nan 8.370 nan 0.000 0.502 98 G N -0.637 108.238 108.800 0.124 0.000 2.232 98 G HA2 -0.165 3.795 3.960 0.000 0.000 0.226 98 G HA3 -0.165 3.795 3.960 0.000 0.000 0.226 98 G C 0.725 175.580 174.900 -0.075 0.000 0.996 98 G CA -0.160 44.959 45.100 0.032 0.000 0.626 98 G HN 0.762 nan 8.290 nan 0.000 0.509 99 G N -0.256 108.453 108.800 -0.152 0.000 2.380 99 G HA2 0.546 4.506 3.960 0.000 0.000 0.242 99 G HA3 0.546 4.506 3.960 0.000 0.000 0.242 99 G C -0.297 174.427 174.900 -0.294 0.000 1.298 99 G CA 0.696 45.331 45.100 -0.776 0.000 0.878 99 G HN 1.125 nan 8.290 nan 0.000 0.542 100 V N 1.976 121.671 119.914 -0.365 0.000 2.577 100 V HA 0.424 4.544 4.120 0.000 0.000 0.303 100 V C -0.278 175.788 176.094 -0.047 0.000 1.042 100 V CA -0.731 61.524 62.300 -0.076 0.000 0.872 100 V CB 1.647 33.421 31.823 -0.081 0.000 0.998 100 V HN 0.963 nan 8.190 nan 0.000 0.423 101 C N 5.401 124.728 119.300 0.045 0.000 2.707 101 C HA 0.736 5.196 4.460 0.000 0.000 0.313 101 C C -0.303 174.545 174.990 -0.237 0.000 1.209 101 C CA -0.773 58.187 59.018 -0.097 0.000 1.635 101 C CB 1.501 29.224 27.740 -0.030 0.000 2.206 101 C HN 0.755 nan 8.230 nan 0.000 0.485 102 I N 2.119 122.471 120.570 -0.364 0.000 2.499 102 I HA 0.635 4.805 4.170 0.000 0.000 0.288 102 I C -0.074 175.818 176.117 -0.375 0.000 1.048 102 I CA -0.071 61.060 61.300 -0.281 0.000 1.062 102 I CB 1.579 39.476 38.000 -0.171 0.000 1.238 102 I HN 0.790 nan 8.210 nan 0.000 0.426 103 A N 3.962 126.656 122.820 -0.210 0.000 2.386 103 A HA 0.932 5.252 4.320 0.000 0.000 0.311 103 A C -0.458 177.114 177.584 -0.020 0.000 1.068 103 A CA -0.510 51.491 52.037 -0.060 0.000 0.743 103 A CB 1.791 20.918 19.000 0.211 0.000 1.258 103 A HN 0.675 nan 8.150 nan 0.000 0.429 104 T N -0.608 113.800 114.554 -0.244 0.000 2.903 104 T HA 0.741 5.091 4.350 0.000 0.000 0.299 104 T C -1.114 173.086 174.700 -0.833 0.000 1.093 104 T CA -0.818 60.978 62.100 -0.507 0.000 1.002 104 T CB 1.848 70.554 68.868 -0.271 0.000 1.127 104 T HN 0.747 nan 8.240 nan 0.000 0.488 105 N N 0.665 118.654 118.700 -1.184 0.000 2.406 105 N HA 0.382 5.122 4.740 0.000 0.000 0.283 105 N C -2.450 172.647 175.510 -0.688 0.000 1.074 105 N CA -0.437 52.023 53.050 -0.983 0.000 0.916 105 N CB 2.475 40.142 38.487 -1.367 0.000 1.639 105 N HN 0.858 nan 8.380 nan 0.000 0.485 106 D N 3.026 123.202 120.400 -0.374 0.000 2.392 106 D HA 0.431 5.071 4.640 0.000 0.000 0.228 106 D C -0.501 175.692 176.300 -0.179 0.000 1.074 106 D CA -0.238 53.611 54.000 -0.250 0.000 0.838 106 D CB 0.580 41.294 40.800 -0.143 0.000 1.067 106 D HN 0.470 nan 8.370 nan 0.000 0.511 107 I N 3.605 124.031 120.570 -0.240 0.000 2.336 107 I HA 0.323 4.493 4.170 0.000 0.000 0.292 107 I C 0.595 176.785 176.117 0.122 0.000 0.991 107 I CA -0.414 60.839 61.300 -0.077 0.000 1.227 107 I CB 1.576 39.408 38.000 -0.280 0.000 1.366 107 I HN 0.386 nan 8.210 nan 0.000 0.466 108 T N 3.819 118.557 114.554 0.307 0.000 2.888 108 T HA 0.767 5.118 4.350 0.000 0.000 0.288 108 T C -0.867 174.172 174.700 0.565 0.000 1.063 108 T CA -0.875 61.447 62.100 0.369 0.000 1.010 108 T CB 2.237 71.231 68.868 0.210 0.000 1.214 108 T HN 0.312 nan 8.240 nan 0.000 0.533 109 L N 0.291 121.797 121.223 0.471 0.000 2.410 109 L HA 0.781 5.121 4.340 0.000 0.000 0.270 109 L C -0.950 176.056 176.870 0.227 0.000 0.983 109 L CA -0.593 54.445 54.840 0.330 0.000 0.822 109 L CB 1.837 44.062 42.059 0.278 0.000 1.285 109 L HN 0.939 nan 8.230 nan 0.000 0.409 110 K N 4.293 124.832 120.400 0.232 0.000 2.613 110 K HA 0.637 4.957 4.320 0.000 0.000 0.248 110 K C 0.345 177.014 176.600 0.115 0.000 0.959 110 K CA 0.174 56.571 56.287 0.184 0.000 0.855 110 K CB 1.117 33.767 32.500 0.249 0.000 1.143 110 K HN 0.972 nan 8.250 nan 0.000 0.437 111 G N 3.688 112.511 108.800 0.039 0.000 2.565 111 G HA2 -0.296 3.664 3.960 0.000 0.000 0.295 111 G HA3 -0.296 3.664 3.960 0.000 0.000 0.295 111 G C -0.053 174.800 174.900 -0.079 0.000 1.165 111 G CA 0.483 45.581 45.100 -0.003 0.000 0.977 111 G HN 0.718 nan 8.290 nan 0.000 0.546 112 D N 1.465 121.806 120.400 -0.098 0.000 2.501 112 D HA 0.348 4.988 4.640 0.000 0.000 0.226 112 D C 0.182 176.328 176.300 -0.257 0.000 1.198 112 D CA 0.597 54.485 54.000 -0.187 0.000 0.830 112 D CB 0.565 41.299 40.800 -0.110 0.000 1.014 112 D HN 0.308 nan 8.370 nan 0.000 0.496 113 T N 0.502 114.912 114.554 -0.241 0.000 2.812 113 T HA 0.382 4.732 4.350 0.000 0.000 0.282 113 T C -0.105 174.403 174.700 -0.319 0.000 0.990 113 T CA -0.463 61.465 62.100 -0.286 0.000 0.960 113 T CB 1.173 69.863 68.868 -0.297 0.000 0.948 113 T HN -0.146 nan 8.240 nan 0.000 0.438 114 F N 2.425 122.312 119.950 -0.106 0.000 2.410 114 F HA 0.540 5.067 4.527 0.000 0.000 0.348 114 F C 0.012 175.727 175.800 -0.141 0.000 1.106 114 F CA -0.781 57.228 58.000 0.015 0.000 1.163 114 F CB 0.690 39.760 39.000 0.116 0.000 1.129 114 F HN 0.461 nan 8.300 nan 0.000 0.516 115 F N 1.799 121.917 119.950 0.279 0.000 2.443 115 F HA 0.410 4.937 4.527 0.000 0.000 0.335 115 F C -0.379 175.502 175.800 0.135 0.000 1.104 115 F CA -0.786 57.312 58.000 0.164 0.000 1.013 115 F CB 1.416 40.480 39.000 0.106 0.000 1.136 115 F HN 0.353 nan 8.300 nan 0.000 0.470 116 N N 2.087 120.925 118.700 0.230 0.000 2.399 116 N HA 0.237 4.977 4.740 0.000 0.000 0.284 116 N C -1.276 174.278 175.510 0.072 0.000 1.025 116 N CA -0.989 52.129 53.050 0.113 0.000 0.885 116 N CB 1.845 40.386 38.487 0.090 0.000 1.339 116 N HN 0.428 nan 8.380 nan 0.000 0.487 117 K N 2.820 123.222 120.400 0.003 0.000 2.347 117 K HA 0.403 4.723 4.320 0.000 0.000 0.262 117 K C -1.270 175.276 176.600 -0.091 0.000 1.052 117 K CA -0.433 55.843 56.287 -0.019 0.000 0.946 117 K CB 0.419 32.902 32.500 -0.028 0.000 1.220 117 K HN 0.273 nan 8.250 nan 0.000 0.450 118 V N 3.603 123.484 119.914 -0.056 0.000 2.547 118 V HA 0.489 4.609 4.120 0.000 0.000 0.299 118 V C -0.336 175.746 176.094 -0.020 0.000 1.040 118 V CA -0.922 61.331 62.300 -0.079 0.000 0.913 118 V CB 1.531 33.350 31.823 -0.005 0.000 0.992 118 V HN 0.672 nan 8.190 nan 0.000 0.449 119 R N 3.051 123.532 120.500 -0.032 0.000 2.621 119 R HA 0.627 4.967 4.340 0.000 0.000 0.292 119 R C -1.921 174.444 176.300 0.108 0.000 0.969 119 R CA -0.626 55.490 56.100 0.027 0.000 0.887 119 R CB 1.443 31.726 30.300 -0.028 0.000 1.180 119 R HN 0.586 nan 8.270 nan 0.000 0.450 120 F N 3.406 123.363 119.950 0.011 0.000 2.562 120 F HA 0.501 5.028 4.527 0.000 0.000 0.319 120 F C -1.281 174.553 175.800 0.056 0.000 1.154 120 F CA -0.480 57.549 58.000 0.048 0.000 0.931 120 F CB 1.860 40.905 39.000 0.075 0.000 1.198 120 F HN 0.497 nan 8.300 nan 0.000 0.444 121 D N 3.947 124.232 120.400 -0.191 0.000 2.649 121 D HA 0.517 5.157 4.640 0.000 0.000 0.249 121 D C -0.761 175.484 176.300 -0.092 0.000 1.112 121 D CA -0.450 53.532 54.000 -0.030 0.000 0.850 121 D CB 2.328 43.103 40.800 -0.040 0.000 1.399 121 D HN 0.771 nan 8.370 nan 0.000 0.503 122 G N 0.227 109.115 108.800 0.146 0.000 2.617 122 G HA2 0.618 4.578 3.960 0.000 0.000 0.306 122 G HA3 0.618 4.578 3.960 0.000 0.000 0.306 122 G C -0.521 174.494 174.900 0.191 0.000 1.360 122 G CA -0.590 44.656 45.100 0.242 0.000 0.983 122 G HN 0.351 nan 8.290 nan 0.000 0.496 123 V N -0.681 119.251 119.914 0.030 0.000 3.181 123 V HA 0.670 4.790 4.120 0.000 0.000 0.308 123 V C 0.490 176.482 176.094 -0.169 0.000 1.214 123 V CA -0.919 61.377 62.300 -0.006 0.000 1.053 123 V CB 1.332 33.145 31.823 -0.017 0.000 1.069 123 V HN 0.997 nan 8.190 nan 0.000 0.441 124 N N -0.771 117.885 118.700 -0.073 0.000 2.741 124 N HA -0.189 4.551 4.740 0.000 0.000 0.251 124 N C -0.781 174.658 175.510 -0.117 0.000 1.112 124 N CA 0.825 53.819 53.050 -0.093 0.000 0.750 124 N CB -1.164 37.255 38.487 -0.113 0.000 1.119 124 N HN 0.657 nan 8.380 nan 0.000 0.561 125 F N 1.280 121.240 119.950 0.015 0.000 2.467 125 F HA 0.265 4.792 4.527 0.000 0.000 0.362 125 F C -1.512 174.281 175.800 -0.011 0.000 1.090 125 F CA -1.719 56.277 58.000 -0.006 0.000 1.202 125 F CB 0.536 39.506 39.000 -0.049 0.000 1.113 125 F HN -0.185 nan 8.300 nan 0.000 0.541 126 P HA -0.011 nan 4.420 nan 0.000 0.264 126 P C -1.811 175.527 177.300 0.063 0.000 1.193 126 P CA -0.898 62.256 63.100 0.089 0.000 0.763 126 P CB 0.266 32.007 31.700 0.068 0.000 0.810 127 P HA -0.188 nan 4.420 nan 0.000 0.219 127 P C 0.351 177.640 177.300 -0.018 0.000 1.146 127 P CA 1.555 64.661 63.100 0.011 0.000 0.808 127 P CB 0.219 31.924 31.700 0.010 0.000 0.779 128 N N -0.453 118.236 118.700 -0.019 0.000 2.235 128 N HA 0.099 4.839 4.740 0.000 0.000 0.209 128 N C 1.141 176.614 175.510 -0.062 0.000 1.122 128 N CA 0.138 53.165 53.050 -0.039 0.000 0.845 128 N CB 0.442 38.912 38.487 -0.027 0.000 1.004 128 N HN 0.131 nan 8.380 nan 0.000 0.499 129 G N 1.793 110.555 108.800 -0.064 0.000 2.616 129 G HA2 0.137 4.097 3.960 0.000 0.000 0.268 129 G HA3 0.137 4.097 3.960 0.000 0.000 0.268 129 G C -1.124 173.650 174.900 -0.209 0.000 1.213 129 G CA -0.765 44.266 45.100 -0.116 0.000 0.926 129 G HN -0.049 nan 8.290 nan 0.000 0.523 130 P HA -0.095 nan 4.420 nan 0.000 0.220 130 P C 1.813 178.885 177.300 -0.379 0.000 1.148 130 P CA 0.678 63.548 63.100 -0.383 0.000 0.803 130 P CB 0.185 31.549 31.700 -0.559 0.000 0.782 131 V N 0.023 119.680 119.914 -0.429 0.000 2.302 131 V HA -0.159 3.961 4.120 0.000 0.000 0.243 131 V C 2.634 178.479 176.094 -0.415 0.000 1.036 131 V CA 1.647 63.646 62.300 -0.501 0.000 1.020 131 V CB -1.042 30.252 31.823 -0.882 0.000 0.657 131 V HN 0.011 nan 8.190 nan 0.000 0.453 132 M N -0.539 118.867 119.600 -0.322 0.000 2.476 132 M HA -0.014 4.466 4.480 0.000 0.000 0.262 132 M C 1.740 177.939 176.300 -0.169 0.000 1.079 132 M CA 1.153 56.323 55.300 -0.216 0.000 1.104 132 M CB -0.882 31.646 32.600 -0.120 0.000 1.409 132 M HN 0.322 nan 8.290 nan 0.000 0.467 133 Q N 0.483 120.178 119.800 -0.175 0.000 2.280 133 Q HA 0.134 4.474 4.340 0.000 0.000 0.201 133 Q C -0.150 175.758 176.000 -0.152 0.000 0.890 133 Q CA 0.011 55.731 55.803 -0.139 0.000 0.947 133 Q CB 0.223 28.889 28.738 -0.121 0.000 1.081 133 Q HN 0.436 nan 8.270 nan 0.000 0.502 134 K N 1.001 121.280 120.400 -0.201 0.000 3.419 134 K HA -0.165 4.155 4.320 0.000 0.000 0.272 134 K C 0.182 176.675 176.600 -0.179 0.000 0.973 134 K CA 0.293 56.451 56.287 -0.214 0.000 0.749 134 K CB -0.445 31.946 32.500 -0.181 0.000 1.403 134 K HN -0.019 nan 8.250 nan 0.000 0.456 135 K N -0.060 120.221 120.400 -0.198 0.000 2.399 135 K HA 0.029 4.349 4.320 0.000 0.000 0.204 135 K C 0.630 177.126 176.600 -0.174 0.000 1.023 135 K CA 0.390 56.579 56.287 -0.165 0.000 1.127 135 K CB 0.788 33.189 32.500 -0.165 0.000 0.856 135 K HN 0.552 nan 8.250 nan 0.000 0.514 136 T N -2.092 112.339 114.554 -0.206 0.000 2.913 136 T HA 0.441 4.791 4.350 0.000 0.000 0.287 136 T C 1.276 175.882 174.700 -0.157 0.000 1.008 136 T CA -0.613 61.366 62.100 -0.202 0.000 1.067 136 T CB 1.270 69.979 68.868 -0.265 0.000 0.996 136 T HN -0.031 nan 8.240 nan 0.000 0.513 137 L N 0.727 121.873 121.223 -0.128 0.000 2.547 137 L HA 0.425 4.765 4.340 0.000 0.000 0.218 137 L C 0.861 177.707 176.870 -0.041 0.000 1.048 137 L CA -0.044 54.758 54.840 -0.063 0.000 0.859 137 L CB -0.029 42.004 42.059 -0.044 0.000 1.128 137 L HN 0.890 nan 8.230 nan 0.000 0.483 138 K N -1.853 118.502 120.400 -0.074 0.000 2.772 138 K HA 0.164 4.484 4.320 0.000 0.000 0.292 138 K C -2.201 174.384 176.600 -0.026 0.000 1.049 138 K CA -0.864 55.415 56.287 -0.014 0.000 0.846 138 K CB 0.313 32.864 32.500 0.084 0.000 1.514 138 K HN -0.198 nan 8.250 nan 0.000 0.373 139 W N 1.692 123.046 121.300 0.089 0.000 2.376 139 W HA 0.309 4.969 4.660 0.000 0.000 0.322 139 W C 0.345 176.910 176.519 0.076 0.000 1.160 139 W CA -0.296 57.097 57.345 0.080 0.000 1.218 139 W CB 1.188 30.677 29.460 0.050 0.000 1.205 139 W HN 0.340 nan 8.180 nan 0.000 0.559 140 E N 1.366 121.782 120.200 0.359 0.000 2.371 140 E HA 0.355 4.705 4.350 0.000 0.000 0.257 140 E C 0.237 176.939 176.600 0.170 0.000 1.134 140 E CA -0.232 56.305 56.400 0.228 0.000 0.919 140 E CB 0.715 30.525 29.700 0.183 0.000 1.025 140 E HN 0.501 nan 8.360 nan 0.000 0.438 141 A N 1.216 124.106 122.820 0.115 0.000 2.429 141 A HA 0.327 4.647 4.320 0.000 0.000 0.242 141 A C 0.328 177.935 177.584 0.037 0.000 1.088 141 A CA 0.386 52.469 52.037 0.078 0.000 0.784 141 A CB 0.155 19.190 19.000 0.059 0.000 1.038 141 A HN 0.615 nan 8.150 nan 0.000 0.501 142 S N -1.137 114.579 115.700 0.026 0.000 2.656 142 S HA 0.781 5.251 4.470 0.000 0.000 0.273 142 S C -0.785 173.844 174.600 0.049 0.000 1.168 142 S CA -0.443 57.754 58.200 -0.004 0.000 0.817 142 S CB 1.618 64.753 63.200 -0.108 0.000 1.146 142 S HN 0.887 nan 8.310 nan 0.000 0.475 143 T N 1.333 115.913 114.554 0.043 0.000 2.906 143 T HA 0.440 4.790 4.350 0.000 0.000 0.302 143 T C -1.027 173.730 174.700 0.094 0.000 1.002 143 T CA -0.434 61.720 62.100 0.090 0.000 0.988 143 T CB 1.199 70.122 68.868 0.092 0.000 0.972 143 T HN 0.717 nan 8.240 nan 0.000 0.447 144 E N 2.668 122.938 120.200 0.116 0.000 2.259 144 E HA 0.310 4.660 4.350 0.000 0.000 0.281 144 E C -0.730 175.856 176.600 -0.023 0.000 1.027 144 E CA -0.758 55.680 56.400 0.063 0.000 0.838 144 E CB 0.524 30.309 29.700 0.142 0.000 1.066 144 E HN 0.132 nan 8.360 nan 0.000 0.401 145 K N 4.382 124.745 120.400 -0.060 0.000 2.264 145 K HA 0.287 4.607 4.320 0.000 0.000 0.277 145 K C -0.499 175.891 176.600 -0.350 0.000 1.067 145 K CA -0.178 55.937 56.287 -0.288 0.000 0.900 145 K CB 0.967 33.388 32.500 -0.133 0.000 1.124 145 K HN 0.491 nan 8.250 nan 0.000 0.469 146 M N 4.737 123.915 119.600 -0.703 0.000 2.209 146 M HA 0.368 4.848 4.480 0.000 0.000 0.355 146 M C -0.622 175.381 176.300 -0.496 0.000 1.171 146 M CA -0.649 54.306 55.300 -0.575 0.000 1.069 146 M CB 0.499 32.523 32.600 -0.960 0.000 1.622 146 M HN 0.679 nan 8.290 nan 0.000 0.459 147 Y N 0.538 120.596 120.300 -0.404 0.000 2.750 147 Y HA 0.683 5.233 4.550 0.000 0.000 0.335 147 Y C -1.968 173.872 175.900 -0.099 0.000 1.252 147 Y CA -1.553 56.416 58.100 -0.218 0.000 1.064 147 Y CB 1.140 39.543 38.460 -0.095 0.000 1.321 147 Y HN 0.474 nan 8.280 nan 0.000 0.451 148 L N 2.931 124.125 121.223 -0.047 0.000 2.289 148 L HA 0.623 4.963 4.340 0.000 0.000 0.285 148 L C -0.389 176.414 176.870 -0.111 0.000 1.049 148 L CA -0.751 54.005 54.840 -0.139 0.000 0.804 148 L CB 1.369 43.404 42.059 -0.041 0.000 1.195 148 L HN 0.634 nan 8.230 nan 0.000 0.428 149 R N 2.398 122.780 120.500 -0.196 0.000 2.371 149 R HA 0.176 4.516 4.340 0.000 0.000 0.312 149 R C -0.759 175.507 176.300 -0.057 0.000 0.980 149 R CA -0.737 55.305 56.100 -0.097 0.000 0.867 149 R CB 1.085 31.288 30.300 -0.163 0.000 1.163 149 R HN 0.620 nan 8.270 nan 0.000 0.492 150 D N 2.204 122.597 120.400 -0.012 0.000 2.708 150 D HA -0.185 4.455 4.640 0.000 0.000 0.236 150 D C 0.899 177.187 176.300 -0.020 0.000 1.146 150 D CA 1.899 55.893 54.000 -0.010 0.000 0.662 150 D CB -0.875 39.919 40.800 -0.010 0.000 1.059 150 D HN 1.026 nan 8.370 nan 0.000 0.428 151 G N -2.099 106.686 108.800 -0.024 0.000 2.184 151 G HA2 -0.270 3.690 3.960 0.000 0.000 0.264 151 G HA3 -0.270 3.690 3.960 0.000 0.000 0.264 151 G C 0.364 175.234 174.900 -0.050 0.000 0.975 151 G CA 0.388 45.472 45.100 -0.027 0.000 0.642 151 G HN 0.982 nan 8.290 nan 0.000 0.536 152 V N 1.479 121.346 119.914 -0.079 0.000 2.398 152 V HA 0.631 4.751 4.120 0.000 0.000 0.286 152 V C 0.620 176.603 176.094 -0.185 0.000 1.026 152 V CA -0.934 61.304 62.300 -0.103 0.000 0.868 152 V CB 1.682 33.462 31.823 -0.072 0.000 0.982 152 V HN 0.423 nan 8.190 nan 0.000 0.443 153 L N 5.518 126.589 121.223 -0.255 0.000 2.513 153 L HA 0.353 4.693 4.340 0.000 0.000 0.272 153 L C 0.299 177.089 176.870 -0.133 0.000 1.187 153 L CA 1.450 56.109 54.840 -0.301 0.000 0.895 153 L CB 0.430 42.119 42.059 -0.617 0.000 1.147 153 L HN 0.840 nan 8.230 nan 0.000 0.483 154 T N 3.897 118.290 114.554 -0.267 0.000 2.893 154 T HA 0.731 5.081 4.350 0.000 0.000 0.293 154 T C -0.165 174.414 174.700 -0.200 0.000 1.027 154 T CA -0.330 61.595 62.100 -0.293 0.000 0.988 154 T CB 1.673 70.187 68.868 -0.589 0.000 1.043 154 T HN 0.813 nan 8.240 nan 0.000 0.461 155 G N 1.630 110.422 108.800 -0.014 0.000 2.574 155 G HA2 0.580 4.540 3.960 0.000 0.000 0.306 155 G HA3 0.580 4.540 3.960 0.000 0.000 0.306 155 G C -1.381 173.550 174.900 0.052 0.000 1.334 155 G CA -0.575 44.566 45.100 0.068 0.000 0.954 155 G HN 0.525 nan 8.290 nan 0.000 0.500 156 D N 1.414 121.880 120.400 0.110 0.000 2.192 156 D HA 0.605 5.245 4.640 0.000 0.000 0.246 156 D C 0.055 176.385 176.300 0.049 0.000 1.042 156 D CA 0.079 54.141 54.000 0.105 0.000 0.847 156 D CB 2.257 43.162 40.800 0.175 0.000 1.186 156 D HN 0.295 nan 8.370 nan 0.000 0.461 157 I N 0.386 120.965 120.570 0.014 0.000 2.686 157 I HA 0.202 4.372 4.170 0.000 0.000 0.295 157 I C -0.177 175.860 176.117 -0.134 0.000 1.114 157 I CA -0.800 60.450 61.300 -0.083 0.000 1.038 157 I CB 2.430 40.294 38.000 -0.226 0.000 1.238 157 I HN -0.006 nan 8.210 nan 0.000 0.420 158 T N 6.429 120.912 114.554 -0.118 0.000 2.875 158 T HA 0.413 4.763 4.350 0.000 0.000 0.307 158 T C 0.111 174.706 174.700 -0.176 0.000 1.013 158 T CA -0.341 61.694 62.100 -0.109 0.000 0.970 158 T CB -0.108 68.728 68.868 -0.054 0.000 0.986 158 T HN 0.247 nan 8.240 nan 0.000 0.536 159 M N 2.509 121.949 119.600 -0.267 0.000 2.528 159 M HA 0.775 5.255 4.480 0.000 0.000 0.318 159 M C -0.023 176.297 176.300 0.034 0.000 1.195 159 M CA -0.891 54.241 55.300 -0.281 0.000 1.000 159 M CB 1.592 33.692 32.600 -0.832 0.000 1.615 159 M HN 0.548 nan 8.290 nan 0.000 0.469 160 A N 2.561 125.534 122.820 0.255 0.000 2.488 160 A HA 0.738 5.058 4.320 0.000 0.000 0.295 160 A C -1.510 176.304 177.584 0.384 0.000 1.045 160 A CA -0.663 51.552 52.037 0.296 0.000 0.703 160 A CB 1.306 20.414 19.000 0.180 0.000 1.271 160 A HN 0.790 nan 8.150 nan 0.000 0.400 161 L N 2.321 123.656 121.223 0.187 0.000 2.289 161 L HA 0.474 4.814 4.340 0.000 0.000 0.285 161 L C -0.302 176.597 176.870 0.047 0.000 1.049 161 L CA -0.875 53.933 54.840 -0.053 0.000 0.804 161 L CB 1.554 43.462 42.059 -0.251 0.000 1.195 161 L HN 0.748 nan 8.230 nan 0.000 0.428 162 L N 4.890 126.087 121.223 -0.044 0.000 2.331 162 L HA 0.442 4.782 4.340 0.000 0.000 0.278 162 L C -0.631 176.123 176.870 -0.194 0.000 1.106 162 L CA 0.431 55.116 54.840 -0.258 0.000 0.824 162 L CB 0.576 42.542 42.059 -0.155 0.000 1.142 162 L HN 0.400 nan 8.230 nan 0.000 0.443 163 L N 3.951 125.042 121.223 -0.220 0.000 2.313 163 L HA 0.533 4.873 4.340 0.000 0.000 0.268 163 L C 0.253 177.046 176.870 -0.130 0.000 1.010 163 L CA -1.230 53.518 54.840 -0.154 0.000 0.814 163 L CB 1.286 43.263 42.059 -0.137 0.000 1.304 163 L HN 0.536 nan 8.230 nan 0.000 0.441 164 K N 0.423 120.761 120.400 -0.103 0.000 2.414 164 K HA 0.254 4.574 4.320 0.000 0.000 0.272 164 K C 0.786 177.345 176.600 -0.069 0.000 0.993 164 K CA 0.807 57.050 56.287 -0.074 0.000 0.964 164 K CB 0.378 32.840 32.500 -0.062 0.000 0.925 164 K HN 0.913 nan 8.250 nan 0.000 0.487 165 G N 1.814 110.583 108.800 -0.051 0.000 2.175 165 G HA2 -0.285 3.675 3.960 0.000 0.000 0.244 165 G HA3 -0.285 3.675 3.960 0.000 0.000 0.244 165 G C 0.007 174.884 174.900 -0.039 0.000 0.982 165 G CA 0.215 45.291 45.100 -0.040 0.000 0.641 165 G HN 0.897 nan 8.290 nan 0.000 0.527 166 D N -1.603 118.763 120.400 -0.057 0.000 2.705 166 D HA -0.001 4.639 4.640 0.000 0.000 0.240 166 D C 0.290 176.555 176.300 -0.059 0.000 1.137 166 D CA 1.966 55.931 54.000 -0.058 0.000 0.677 166 D CB -1.230 39.562 40.800 -0.014 0.000 1.049 166 D HN 1.842 nan 8.370 nan 0.000 0.427 167 V N -1.944 117.898 119.914 -0.121 0.000 3.130 167 V HA 0.858 4.978 4.120 0.000 0.000 0.310 167 V C -0.136 175.837 176.094 -0.202 0.000 1.158 167 V CA -0.934 61.330 62.300 -0.061 0.000 1.029 167 V CB 2.111 33.931 31.823 -0.004 0.000 1.057 167 V HN 0.199 nan 8.190 nan 0.000 0.436 168 H N 0.660 119.775 119.070 0.075 0.000 2.573 168 H HA 0.672 5.229 4.556 0.000 0.000 0.351 168 H C -1.574 173.868 175.328 0.191 0.000 1.163 168 H CA -0.268 55.846 56.048 0.110 0.000 1.205 168 H CB 1.920 31.736 29.762 0.089 0.000 1.605 168 H HN 0.883 nan 8.280 nan 0.000 0.525 169 Y N 2.242 122.636 120.300 0.158 0.000 2.363 169 Y HA 0.366 4.916 4.550 0.000 0.000 0.325 169 Y C -0.750 175.275 175.900 0.208 0.000 0.984 169 Y CA -1.051 57.139 58.100 0.150 0.000 1.248 169 Y CB 0.564 39.080 38.460 0.094 0.000 1.116 169 Y HN 0.458 nan 8.280 nan 0.000 0.470 170 R N 4.023 124.535 120.500 0.021 0.000 2.490 170 R HA 0.422 4.762 4.340 0.000 0.000 0.278 170 R C -1.113 175.074 176.300 -0.189 0.000 1.069 170 R CA -0.239 55.835 56.100 -0.043 0.000 1.080 170 R CB 1.359 31.663 30.300 0.007 0.000 1.030 170 R HN 0.752 nan 8.270 nan 0.000 0.491 171 C N 2.147 121.365 119.300 -0.138 0.000 2.701 171 C HA 0.345 4.805 4.460 0.000 0.000 0.336 171 C C -1.449 173.449 174.990 -0.153 0.000 1.123 171 C CA -0.714 58.133 59.018 -0.285 0.000 1.326 171 C CB 1.475 28.940 27.740 -0.458 0.000 1.833 171 C HN 0.698 nan 8.230 nan 0.000 0.473 172 D N 3.681 124.022 120.400 -0.098 0.000 2.233 172 D HA 0.452 5.092 4.640 0.000 0.000 0.240 172 D C -0.670 175.722 176.300 0.154 0.000 1.074 172 D CA 0.303 54.297 54.000 -0.009 0.000 0.838 172 D CB 0.959 41.748 40.800 -0.017 0.000 1.124 172 D HN 0.506 nan 8.370 nan 0.000 0.475 173 F N 1.272 121.110 119.950 -0.186 0.000 2.450 173 F HA 0.452 4.979 4.527 0.000 0.000 0.332 173 F C 0.889 176.604 175.800 -0.142 0.000 1.093 173 F CA -1.048 56.835 58.000 -0.195 0.000 1.003 173 F CB 1.964 40.813 39.000 -0.252 0.000 1.151 173 F HN -0.041 nan 8.300 nan 0.000 0.474 174 R N 2.048 122.540 120.500 -0.013 0.000 2.502 174 R HA 0.411 4.751 4.340 0.000 0.000 0.298 174 R C -1.796 174.410 176.300 -0.156 0.000 1.018 174 R CA -0.314 55.754 56.100 -0.053 0.000 0.899 174 R CB 1.792 32.066 30.300 -0.044 0.000 1.181 174 R HN 0.645 nan 8.270 nan 0.000 0.444 175 T N 2.957 117.383 114.554 -0.213 0.000 2.829 175 T HA 0.390 4.740 4.350 0.000 0.000 0.280 175 T C -0.543 173.870 174.700 -0.478 0.000 0.999 175 T CA -0.627 61.228 62.100 -0.407 0.000 0.983 175 T CB 1.683 70.152 68.868 -0.665 0.000 0.968 175 T HN 0.645 nan 8.240 nan 0.000 0.446 176 T N 0.665 114.978 114.554 -0.401 0.000 2.823 176 T HA 0.681 5.031 4.350 0.000 0.000 0.279 176 T C -1.177 173.373 174.700 -0.249 0.000 0.998 176 T CA -0.787 61.150 62.100 -0.273 0.000 0.994 176 T CB 0.609 69.408 68.868 -0.115 0.000 0.960 176 T HN 0.451 nan 8.240 nan 0.000 0.448 177 Y N 1.038 121.410 120.300 0.120 0.000 2.364 177 Y HA 0.582 5.132 4.550 0.000 0.000 0.340 177 Y C 0.416 176.459 175.900 0.239 0.000 0.975 177 Y CA -1.104 57.181 58.100 0.308 0.000 1.089 177 Y CB 2.034 40.701 38.460 0.345 0.000 1.192 177 Y HN 0.529 nan 8.280 nan 0.000 0.454 178 K N 2.013 122.727 120.400 0.524 0.000 2.579 178 K HA 0.405 4.725 4.320 0.000 0.000 0.250 178 K C -0.673 176.172 176.600 0.408 0.000 0.952 178 K CA -0.603 55.914 56.287 0.385 0.000 0.857 178 K CB 2.101 34.729 32.500 0.213 0.000 1.123 178 K HN 0.579 nan 8.250 nan 0.000 0.433 179 S N 1.698 117.601 115.700 0.339 0.000 2.601 179 S HA 0.224 4.694 4.470 0.000 0.000 0.271 179 S C 0.712 175.319 174.600 0.011 0.000 1.305 179 S CA -0.380 57.845 58.200 0.041 0.000 1.022 179 S CB 0.678 63.593 63.200 -0.474 0.000 0.940 179 S HN 0.623 nan 8.310 nan 0.000 0.525 180 R N 0.965 121.444 120.500 -0.035 0.000 2.362 180 R HA 0.175 4.515 4.340 0.000 0.000 0.227 180 R C -0.126 176.128 176.300 -0.076 0.000 0.905 180 R CA -0.112 55.965 56.100 -0.038 0.000 1.067 180 R CB 0.262 30.546 30.300 -0.028 0.000 1.078 180 R HN 0.541 nan 8.270 nan 0.000 0.516 181 Q N 2.385 122.104 119.800 -0.136 0.000 2.267 181 Q HA 0.006 4.346 4.340 0.000 0.000 0.255 181 Q C -0.499 175.429 176.000 -0.120 0.000 0.923 181 Q CA -0.260 55.462 55.803 -0.135 0.000 0.925 181 Q CB 0.885 29.510 28.738 -0.188 0.000 1.195 181 Q HN 0.054 nan 8.270 nan 0.000 0.417 182 E N 2.587 122.738 120.200 -0.081 0.000 2.343 182 E HA 0.348 4.698 4.350 0.000 0.000 0.269 182 E C 0.278 176.835 176.600 -0.073 0.000 1.047 182 E CA 0.115 56.476 56.400 -0.065 0.000 0.874 182 E CB 0.717 30.392 29.700 -0.042 0.000 1.033 182 E HN 0.842 nan 8.360 nan 0.000 0.409 183 G N 1.475 110.237 108.800 -0.063 0.000 2.148 183 G HA2 -0.273 3.687 3.960 0.000 0.000 0.254 183 G HA3 -0.273 3.687 3.960 0.000 0.000 0.254 183 G C 0.205 175.054 174.900 -0.085 0.000 0.981 183 G CA 0.182 45.245 45.100 -0.061 0.000 0.670 183 G HN 0.484 nan 8.290 nan 0.000 0.528 184 V N 0.988 120.827 119.914 -0.125 0.000 2.599 184 V HA 0.191 4.311 4.120 0.000 0.000 0.300 184 V C 1.145 177.174 176.094 -0.108 0.000 1.034 184 V CA 0.660 62.851 62.300 -0.183 0.000 1.115 184 V CB 1.392 33.000 31.823 -0.360 0.000 0.934 184 V HN 0.455 nan 8.190 nan 0.000 0.485 185 K N 5.732 126.067 120.400 -0.107 0.000 2.312 185 K HA 0.376 4.696 4.320 0.000 0.000 0.287 185 K C -0.569 176.007 176.600 -0.039 0.000 1.062 185 K CA -0.514 55.734 56.287 -0.064 0.000 0.934 185 K CB 0.381 32.839 32.500 -0.070 0.000 1.027 185 K HN 0.590 nan 8.250 nan 0.000 0.478 186 L N 7.088 128.310 121.223 -0.001 0.000 2.380 186 L HA 0.324 4.664 4.340 0.000 0.000 0.273 186 L C -1.608 175.244 176.870 -0.030 0.000 1.138 186 L CA -1.881 52.966 54.840 0.011 0.000 0.832 186 L CB 0.579 42.641 42.059 0.006 0.000 1.124 186 L HN 0.642 nan 8.230 nan 0.000 0.454 187 P HA 0.260 nan 4.420 nan 0.000 0.281 187 P C -0.280 177.035 177.300 0.025 0.000 1.264 187 P CA -0.338 62.729 63.100 -0.054 0.000 0.824 187 P CB 1.345 32.973 31.700 -0.120 0.000 1.092 188 G N -0.504 108.330 108.800 0.058 0.000 2.532 188 G HA2 0.238 4.199 3.960 0.000 0.000 0.291 188 G HA3 0.238 4.199 3.960 0.000 0.000 0.291 188 G C -1.119 173.906 174.900 0.207 0.000 1.349 188 G CA -0.690 44.481 45.100 0.118 0.000 1.038 188 G HN 0.473 nan 8.290 nan 0.000 0.518 189 Y N 2.144 122.477 120.300 0.056 0.000 2.721 189 Y HA 0.259 4.809 4.550 0.000 0.000 0.329 189 Y C 1.066 176.909 175.900 -0.095 0.000 1.211 189 Y CA 0.818 58.894 58.100 -0.040 0.000 1.512 189 Y CB -0.017 38.385 38.460 -0.098 0.000 1.249 189 Y HN 0.702 nan 8.280 nan 0.000 0.549 190 H N 3.223 121.911 119.070 -0.637 0.000 2.950 190 H HA 0.477 5.033 4.556 0.000 0.000 0.272 190 H C -1.970 172.682 175.328 -1.126 0.000 1.495 190 H CA -1.241 54.406 56.048 -0.668 0.000 1.183 190 H CB 0.757 30.372 29.762 -0.245 0.000 1.867 190 H HN 0.468 nan 8.280 nan 0.000 0.597 191 F N -0.666 119.083 119.950 -0.335 0.000 2.603 191 F HA 0.600 5.127 4.527 0.000 0.000 0.317 191 F C -0.502 174.985 175.800 -0.522 0.000 1.066 191 F CA -1.043 56.644 58.000 -0.521 0.000 0.941 191 F CB 2.462 41.066 39.000 -0.660 0.000 1.291 191 F HN 0.299 nan 8.300 nan 0.000 0.472 192 V N 1.584 121.369 119.914 -0.215 0.000 2.488 192 V HA 0.289 4.409 4.120 0.000 0.000 0.293 192 V C -1.121 174.816 176.094 -0.261 0.000 1.027 192 V CA -0.860 61.266 62.300 -0.290 0.000 0.862 192 V CB 1.480 33.103 31.823 -0.332 0.000 1.008 192 V HN 0.607 nan 8.190 nan 0.000 0.428 193 D N 3.426 123.727 120.400 -0.166 0.000 2.345 193 D HA 0.422 5.062 4.640 0.000 0.000 0.247 193 D C -0.173 175.949 176.300 -0.297 0.000 1.108 193 D CA 0.232 54.171 54.000 -0.101 0.000 0.894 193 D CB 0.703 41.488 40.800 -0.026 0.000 1.203 193 D HN 0.517 nan 8.370 nan 0.000 0.430 194 H N -0.118 118.912 119.070 -0.067 0.000 2.865 194 H HA 0.499 5.055 4.556 0.000 0.000 0.372 194 H C -0.895 174.407 175.328 -0.044 0.000 1.173 194 H CA -0.681 55.324 56.048 -0.072 0.000 1.147 194 H CB 2.266 31.973 29.762 -0.093 0.000 1.805 194 H HN 0.318 nan 8.280 nan 0.000 0.553 195 C N 3.906 123.291 119.300 0.142 0.000 2.789 195 C HA 0.438 4.898 4.460 0.000 0.000 0.367 195 C C -0.594 174.496 174.990 0.167 0.000 1.062 195 C CA -0.496 58.608 59.018 0.143 0.000 1.297 195 C CB -0.822 27.008 27.740 0.149 0.000 1.794 195 C HN 0.753 nan 8.230 nan 0.000 0.474 196 I N 5.165 125.830 120.570 0.157 0.000 2.460 196 I HA 0.763 4.933 4.170 0.000 0.000 0.298 196 I C -0.303 175.959 176.117 0.242 0.000 0.989 196 I CA 0.463 61.865 61.300 0.170 0.000 1.173 196 I CB 1.760 39.827 38.000 0.110 0.000 1.338 196 I HN 0.722 nan 8.210 nan 0.000 0.456 197 S N 6.991 122.850 115.700 0.264 0.000 2.536 197 S HA 0.522 4.992 4.470 0.000 0.000 0.271 197 S C -0.687 174.051 174.600 0.231 0.000 1.134 197 S CA -0.540 57.810 58.200 0.250 0.000 0.897 197 S CB 1.748 65.093 63.200 0.242 0.000 1.094 197 S HN 0.456 nan 8.310 nan 0.000 0.473 198 I N 3.470 124.163 120.570 0.206 0.000 2.291 198 I HA 0.157 4.327 4.170 0.000 0.000 0.292 198 I C 0.957 177.177 176.117 0.172 0.000 1.064 198 I CA -0.225 61.196 61.300 0.202 0.000 1.269 198 I CB 0.525 38.665 38.000 0.233 0.000 1.418 198 I HN 0.651 nan 8.210 nan 0.000 0.485 199 L N 6.581 127.883 121.223 0.132 0.000 2.093 199 L HA -0.016 4.324 4.340 0.000 0.000 0.208 199 L C 0.938 177.836 176.870 0.046 0.000 1.085 199 L CA 1.103 55.982 54.840 0.065 0.000 0.755 199 L CB -0.440 41.632 42.059 0.022 0.000 0.904 199 L HN 0.676 nan 8.230 nan 0.000 0.435 200 R N -0.747 119.791 120.500 0.064 0.000 2.728 200 R HA 0.514 4.854 4.340 0.000 0.000 0.274 200 R C -1.491 174.820 176.300 0.018 0.000 1.032 200 R CA -0.912 55.175 56.100 -0.022 0.000 0.866 200 R CB 1.302 31.556 30.300 -0.077 0.000 1.263 200 R HN 0.115 nan 8.270 nan 0.000 0.475 201 H N -1.876 117.118 119.070 -0.127 0.000 3.003 201 H HA 0.410 4.966 4.556 0.000 0.000 0.327 201 H C -1.724 173.450 175.328 -0.256 0.000 1.353 201 H CA -0.972 54.949 56.048 -0.212 0.000 1.142 201 H CB 1.103 30.617 29.762 -0.414 0.000 1.864 201 H HN 0.775 nan 8.280 nan 0.000 0.529 202 D N 0.213 120.536 120.400 -0.130 0.000 2.423 202 D HA 0.119 4.759 4.640 0.000 0.000 0.255 202 D C 1.241 177.487 176.300 -0.091 0.000 1.174 202 D CA -0.807 53.113 54.000 -0.132 0.000 1.008 202 D CB 1.150 41.913 40.800 -0.062 0.000 1.101 202 D HN 0.743 nan 8.370 nan 0.000 0.516 203 K N -0.581 119.778 120.400 -0.069 0.000 2.049 203 K HA -0.251 4.069 4.320 0.000 0.000 0.219 203 K C 0.348 176.961 176.600 0.021 0.000 1.056 203 K CA 2.188 58.462 56.287 -0.021 0.000 0.946 203 K CB -0.193 32.303 32.500 -0.007 0.000 0.723 203 K HN 0.386 nan 8.250 nan 0.000 0.453 204 D N -1.197 119.234 120.400 0.052 0.000 2.325 204 D HA 0.051 4.691 4.640 0.000 0.000 0.225 204 D C -0.526 175.934 176.300 0.267 0.000 1.096 204 D CA 0.104 54.193 54.000 0.149 0.000 0.844 204 D CB 0.060 40.913 40.800 0.087 0.000 0.925 204 D HN 0.334 nan 8.370 nan 0.000 0.513 205 Y N -0.769 119.559 120.300 0.047 0.000 4.490 205 Y HA -0.321 4.229 4.550 0.000 0.000 0.233 205 Y C 1.201 177.110 175.900 0.016 0.000 1.101 205 Y CA 0.375 58.486 58.100 0.018 0.000 2.010 205 Y CB -2.728 35.683 38.460 -0.082 0.000 1.622 205 Y HN 0.179 nan 8.280 nan 0.000 0.675 206 N N 0.402 119.168 118.700 0.111 0.000 2.309 206 N HA -0.070 4.670 4.740 0.000 0.000 0.182 206 N C 0.071 175.618 175.510 0.062 0.000 1.018 206 N CA 1.096 54.190 53.050 0.072 0.000 0.876 206 N CB 0.099 38.613 38.487 0.045 0.000 0.972 206 N HN 0.490 nan 8.380 nan 0.000 0.434 207 E N 0.642 120.876 120.200 0.056 0.000 2.218 207 E HA 0.422 4.772 4.350 0.000 0.000 0.263 207 E C -1.412 175.229 176.600 0.068 0.000 0.879 207 E CA -0.448 55.980 56.400 0.047 0.000 0.762 207 E CB 2.774 32.485 29.700 0.019 0.000 1.166 207 E HN -0.178 nan 8.360 nan 0.000 0.415 208 V N 2.855 122.821 119.914 0.087 0.000 2.709 208 V HA 0.346 4.466 4.120 0.000 0.000 0.308 208 V C -0.691 175.459 176.094 0.094 0.000 1.062 208 V CA -0.944 61.429 62.300 0.121 0.000 0.901 208 V CB 2.152 34.076 31.823 0.169 0.000 1.003 208 V HN 0.454 nan 8.190 nan 0.000 0.425 209 K N 3.906 124.363 120.400 0.096 0.000 2.316 209 K HA 0.663 4.983 4.320 0.000 0.000 0.267 209 K C -1.297 175.373 176.600 0.117 0.000 1.025 209 K CA -0.230 56.106 56.287 0.082 0.000 0.896 209 K CB 1.059 33.592 32.500 0.054 0.000 1.124 209 K HN 0.523 nan 8.250 nan 0.000 0.451 210 L N 5.021 126.316 121.223 0.119 0.000 2.334 210 L HA 0.629 4.969 4.340 0.000 0.000 0.272 210 L C -1.557 175.429 176.870 0.193 0.000 1.020 210 L CA -0.659 54.271 54.840 0.149 0.000 0.812 210 L CB 1.230 43.359 42.059 0.117 0.000 1.264 210 L HN 0.714 nan 8.230 nan 0.000 0.439 211 Y N 2.512 122.844 120.300 0.053 0.000 2.513 211 Y HA 0.577 5.127 4.550 0.000 0.000 0.340 211 Y C -1.367 174.572 175.900 0.065 0.000 1.055 211 Y CA -0.619 57.503 58.100 0.037 0.000 1.020 211 Y CB 1.437 39.920 38.460 0.037 0.000 1.301 211 Y HN 0.721 nan 8.280 nan 0.000 0.453 212 E N 4.150 123.983 120.200 -0.611 0.000 2.331 212 E HA 0.265 4.615 4.350 0.000 0.000 0.275 212 E C -2.150 174.149 176.600 -0.502 0.000 0.895 212 E CA -0.802 55.383 56.400 -0.359 0.000 0.753 212 E CB 1.925 31.555 29.700 -0.117 0.000 1.216 212 E HN 0.932 nan 8.360 nan 0.000 0.434 213 H N 1.564 120.478 119.070 -0.260 0.000 2.589 213 H HA 0.738 5.294 4.556 0.000 0.000 0.351 213 H C -1.763 173.538 175.328 -0.045 0.000 1.074 213 H CA -0.650 55.317 56.048 -0.135 0.000 1.203 213 H CB 1.681 31.458 29.762 0.024 0.000 1.558 213 H HN 0.523 nan 8.280 nan 0.000 0.522 214 A N 4.502 127.393 122.820 0.119 0.000 2.455 214 A HA 0.581 4.901 4.320 0.000 0.000 0.300 214 A C -1.607 175.900 177.584 -0.128 0.000 1.040 214 A CA -0.541 51.410 52.037 -0.143 0.000 0.697 214 A CB 1.779 20.664 19.000 -0.192 0.000 1.265 214 A HN 0.418 nan 8.150 nan 0.000 0.407 215 V N 1.471 121.248 119.914 -0.229 0.000 2.569 215 V HA 0.672 4.792 4.120 0.000 0.000 0.301 215 V C 0.416 176.404 176.094 -0.178 0.000 1.044 215 V CA -0.337 61.872 62.300 -0.151 0.000 0.874 215 V CB 1.501 33.262 31.823 -0.103 0.000 1.002 215 V HN 1.428 nan 8.190 nan 0.000 0.424 216 A N 4.119 126.742 122.820 -0.328 0.000 2.316 216 A HA 0.884 5.204 4.320 0.000 0.000 0.284 216 A C -0.311 177.182 177.584 -0.151 0.000 1.115 216 A CA 0.103 51.870 52.037 -0.450 0.000 0.812 216 A CB 0.300 18.547 19.000 -1.256 0.000 1.064 216 A HN 1.430 nan 8.150 nan 0.000 0.489 217 H N -2.284 116.767 119.070 -0.032 0.000 2.918 217 H HA 0.601 5.157 4.556 0.000 0.000 0.303 217 H C -0.316 175.188 175.328 0.294 0.000 1.380 217 H CA -0.124 55.975 56.048 0.085 0.000 1.134 217 H CB 0.774 30.569 29.762 0.056 0.000 1.842 217 H HN 0.167 nan 8.280 nan 0.000 0.533 218 S N 0.050 116.049 115.700 0.498 0.000 2.572 218 S HA 0.453 4.923 4.470 0.000 0.000 0.228 218 S C 0.971 175.911 174.600 0.567 0.000 0.963 218 S CA 0.055 58.572 58.200 0.529 0.000 0.939 218 S CB -0.310 63.157 63.200 0.445 0.000 0.804 218 S HN 1.139 nan 8.310 nan 0.000 0.480 219 G N 1.391 110.526 108.800 0.559 0.000 2.692 219 G HA2 -0.122 3.839 3.960 0.000 0.000 0.248 219 G HA3 -0.122 3.839 3.960 0.000 0.000 0.248 219 G C -0.740 174.188 174.900 0.046 0.000 1.340 219 G CA -0.102 45.028 45.100 0.049 0.000 0.896 219 G HN 0.559 nan 8.290 nan 0.000 0.570 220 L N 0.000 121.195 121.223 -0.046 0.000 2.949 220 L HA 0.000 4.340 4.340 0.000 0.000 0.249 220 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 220 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 220 L HN 0.000 nan 8.230 nan 0.000 0.502