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 1mpg_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYTLNWQPPY DWSWMLGFLA ARAVSSVETV ADSYYARSLA VGEYRGVVTA DATA SEQUENCE IPDIARHTLH INLSAGLEPV AAECLAKMSR LFDLQCNPQI VNGALGRLGA DATA SEQUENCE ARPGLRLPGC VDAFEQGVRA ILGQLVSVAM AAKLTARVAQ LYGERLDDFP DATA SEQUENCE EYICFPTPQR LAAADPQALK ALGMPLKRAE ALIHLANAAL EGTLPMTIPG DATA SEQUENCE DVEQAMKTLQ TFPGIGRWTA NYFALRGWQA KDVFLPDDYL IKQRFPGMTP DATA SEQUENCE AQIRRYAERW KPWRSYALLH IWYTEGWQPD EA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.015 176.300 -0.475 0.000 1.140 1 M CA 0.000 55.139 55.300 -0.268 0.000 0.988 1 M CB 0.000 32.522 32.600 -0.131 0.000 1.302 2 Y N 1.028 121.366 120.300 0.063 0.000 2.549 2 Y HA 0.906 5.456 4.550 -0.000 0.000 0.339 2 Y C 0.097 176.032 175.900 0.059 0.000 1.053 2 Y CA -0.731 57.401 58.100 0.054 0.000 1.105 2 Y CB 2.569 41.053 38.460 0.042 0.000 1.258 2 Y HN 0.585 nan 8.280 nan 0.000 0.478 3 T N 3.105 117.757 114.554 0.163 0.000 2.886 3 T HA 0.655 5.005 4.350 -0.000 0.000 0.292 3 T C -1.075 173.628 174.700 0.005 0.000 1.012 3 T CA -0.705 61.387 62.100 -0.013 0.000 0.982 3 T CB 0.860 69.664 68.868 -0.107 0.000 1.018 3 T HN 0.359 nan 8.240 nan 0.000 0.451 4 L N 2.829 124.039 121.223 -0.021 0.000 2.381 4 L HA 0.577 4.916 4.340 -0.000 0.000 0.268 4 L C 0.149 177.041 176.870 0.037 0.000 0.997 4 L CA -1.010 53.859 54.840 0.049 0.000 0.818 4 L CB 2.011 44.144 42.059 0.122 0.000 1.310 4 L HN 0.543 nan 8.230 nan 0.000 0.416 5 N N 1.352 120.089 118.700 0.062 0.000 2.508 5 N HA 0.411 5.151 4.740 -0.000 0.000 0.285 5 N C -1.629 174.022 175.510 0.236 0.000 1.144 5 N CA -0.370 52.717 53.050 0.061 0.000 0.978 5 N CB 1.993 40.508 38.487 0.048 0.000 1.180 5 N HN 0.556 nan 8.380 nan 0.000 0.484 6 W N 1.738 123.140 121.300 0.170 0.000 3.033 6 W HA 0.402 5.062 4.660 -0.000 0.000 0.336 6 W C -1.288 175.287 176.519 0.093 0.000 1.173 6 W CA -0.988 56.458 57.345 0.169 0.000 1.185 6 W CB 0.303 29.916 29.460 0.254 0.000 1.425 6 W HN 0.315 nan 8.180 nan 0.000 0.536 7 Q N 3.433 123.445 119.800 0.354 0.000 2.331 7 Q HA 0.530 4.869 4.340 -0.000 0.000 0.257 7 Q C -2.490 173.669 176.000 0.265 0.000 0.957 7 Q CA -2.094 53.776 55.803 0.111 0.000 0.923 7 Q CB 1.550 30.308 28.738 0.034 0.000 1.212 7 Q HN 0.209 nan 8.270 nan 0.000 0.443 8 P HA 0.134 nan 4.420 nan 0.000 0.269 8 P C -2.557 174.797 177.300 0.090 0.000 1.215 8 P CA -0.776 62.467 63.100 0.238 0.000 0.780 8 P CB 0.309 32.088 31.700 0.132 0.000 0.898 9 P HA 0.218 nan 4.420 nan 0.000 0.282 9 P C -1.686 175.669 177.300 0.093 0.000 1.259 9 P CA -0.172 63.002 63.100 0.123 0.000 0.826 9 P CB 0.778 32.500 31.700 0.037 0.000 1.064 10 Y N 0.621 120.909 120.300 -0.019 0.000 2.332 10 Y HA 0.240 4.790 4.550 -0.000 0.000 0.325 10 Y C -0.728 175.006 175.900 -0.277 0.000 1.054 10 Y CA -1.012 56.891 58.100 -0.328 0.000 1.119 10 Y CB 1.235 39.212 38.460 -0.804 0.000 1.168 10 Y HN 0.243 nan 8.280 nan 0.000 0.439 11 D N 5.047 125.361 120.400 -0.144 0.000 2.483 11 D HA 0.028 4.668 4.640 -0.000 0.000 0.220 11 D C 0.305 176.676 176.300 0.118 0.000 1.173 11 D CA 0.105 54.119 54.000 0.024 0.000 0.964 11 D CB 0.163 40.927 40.800 -0.059 0.000 1.046 11 D HN 0.760 nan 8.370 nan 0.000 0.517 12 W N 1.615 123.049 121.300 0.224 0.000 2.388 12 W HA -0.181 4.479 4.660 -0.000 0.000 0.294 12 W C 2.694 179.279 176.519 0.110 0.000 1.212 12 W CA 1.022 58.433 57.345 0.111 0.000 1.271 12 W CB -0.049 29.348 29.460 -0.105 0.000 1.126 12 W HN 0.421 nan 8.180 nan 0.000 0.535 13 S N -1.405 114.488 115.700 0.322 0.000 2.383 13 S HA -0.265 4.205 4.470 -0.000 0.000 0.227 13 S C 1.534 176.245 174.600 0.186 0.000 1.026 13 S CA 1.105 59.440 58.200 0.225 0.000 0.981 13 S CB -1.222 62.087 63.200 0.183 0.000 0.818 13 S HN 0.484 nan 8.310 nan 0.000 0.472 14 W N 1.772 123.084 121.300 0.020 0.000 2.379 14 W HA 0.004 4.664 4.660 -0.000 0.000 0.307 14 W C 2.271 178.760 176.519 -0.050 0.000 1.200 14 W CA 1.349 58.657 57.345 -0.062 0.000 1.297 14 W CB -0.403 28.962 29.460 -0.158 0.000 1.140 14 W HN 0.329 nan 8.180 nan 0.000 0.507 15 M N 0.744 120.381 119.600 0.061 0.000 2.080 15 M HA -0.181 4.299 4.480 -0.000 0.000 0.260 15 M C 1.967 178.229 176.300 -0.063 0.000 1.068 15 M CA 2.019 57.228 55.300 -0.150 0.000 1.109 15 M CB -1.158 31.442 32.600 0.000 0.000 1.342 15 M HN 0.165 nan 8.290 nan 0.000 0.405 16 L N -0.751 120.543 121.223 0.119 0.000 2.083 16 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 16 L C 2.466 179.365 176.870 0.048 0.000 1.083 16 L CA 1.136 56.077 54.840 0.167 0.000 0.752 16 L CB -1.450 40.738 42.059 0.214 0.000 0.899 16 L HN 0.563 nan 8.230 nan 0.000 0.433 17 G N -0.385 108.386 108.800 -0.047 0.000 2.418 17 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.217 17 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.217 17 G C 1.476 176.275 174.900 -0.168 0.000 1.158 17 G CA 0.523 45.564 45.100 -0.099 0.000 0.771 17 G HN 0.277 nan 8.290 nan 0.000 0.545 18 F N 1.313 120.952 119.950 -0.519 0.000 2.075 18 F HA -0.008 4.518 4.527 -0.000 0.000 0.297 18 F C 2.480 178.137 175.800 -0.238 0.000 1.113 18 F CA 1.381 59.070 58.000 -0.518 0.000 1.218 18 F CB -0.219 38.203 39.000 -0.963 0.000 0.984 18 F HN 0.039 nan 8.300 nan 0.000 0.472 19 L N -0.244 121.054 121.223 0.124 0.000 2.141 19 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 19 L C 2.721 179.648 176.870 0.095 0.000 1.094 19 L CA 0.934 55.861 54.840 0.144 0.000 0.763 19 L CB -1.216 40.947 42.059 0.172 0.000 0.908 19 L HN 0.245 nan 8.230 nan 0.000 0.437 20 A N 0.276 123.127 122.820 0.052 0.000 1.930 20 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 20 A C 2.567 180.133 177.584 -0.030 0.000 1.175 20 A CA 1.570 53.624 52.037 0.028 0.000 0.627 20 A CB -0.585 18.421 19.000 0.010 0.000 0.815 20 A HN 0.373 nan 8.150 nan 0.000 0.443 21 A N -0.165 122.596 122.820 -0.099 0.000 1.933 21 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 21 A C 2.160 179.668 177.584 -0.127 0.000 1.175 21 A CA 1.491 53.447 52.037 -0.135 0.000 0.628 21 A CB -0.333 18.537 19.000 -0.216 0.000 0.814 21 A HN 0.536 nan 8.150 nan 0.000 0.444 22 R N -0.382 120.037 120.500 -0.134 0.000 2.317 22 R HA 0.330 4.669 4.340 -0.000 0.000 0.208 22 R C 0.662 176.975 176.300 0.021 0.000 0.914 22 R CA 0.283 56.339 56.100 -0.074 0.000 1.060 22 R CB -0.100 30.137 30.300 -0.104 0.000 1.015 22 R HN 0.408 nan 8.270 nan 0.000 0.498 23 A N 1.462 124.308 122.820 0.043 0.000 2.548 23 A HA 0.109 4.429 4.320 -0.000 0.000 0.247 23 A C 0.273 177.900 177.584 0.073 0.000 1.067 23 A CA 0.040 52.129 52.037 0.086 0.000 0.757 23 A CB 0.253 19.298 19.000 0.076 0.000 0.996 23 A HN 0.025 nan 8.150 nan 0.000 0.504 24 V N 4.311 124.290 119.914 0.109 0.000 2.408 24 V HA 0.131 4.250 4.120 -0.000 0.000 0.267 24 V C 0.823 176.972 176.094 0.091 0.000 1.047 24 V CA -0.194 62.174 62.300 0.113 0.000 0.937 24 V CB 0.970 32.903 31.823 0.184 0.000 0.999 24 V HN 0.943 nan 8.190 nan 0.000 0.472 25 S N 3.878 119.610 115.700 0.053 0.000 2.552 25 S HA 0.179 4.648 4.470 -0.000 0.000 0.289 25 S C 1.171 175.791 174.600 0.033 0.000 1.304 25 S CA 0.430 58.645 58.200 0.024 0.000 1.063 25 S CB 0.649 63.850 63.200 0.003 0.000 0.848 25 S HN 1.069 nan 8.310 nan 0.000 0.499 26 S N 0.189 115.889 115.700 0.001 0.000 2.427 26 S HA -0.164 4.305 4.470 -0.000 0.000 0.253 26 S C 0.980 175.655 174.600 0.125 0.000 1.246 26 S CA 1.076 59.276 58.200 0.000 0.000 1.421 26 S CB -1.174 62.037 63.200 0.018 0.000 1.769 26 S HN 0.529 nan 8.310 nan 0.000 0.620 27 V N 0.448 120.469 119.914 0.179 0.000 2.806 27 V HA 0.249 4.369 4.120 -0.000 0.000 0.239 27 V C 0.753 177.030 176.094 0.305 0.000 1.113 27 V CA 0.895 63.363 62.300 0.280 0.000 1.137 27 V CB 0.215 32.198 31.823 0.266 0.000 0.865 27 V HN 0.427 nan 8.190 nan 0.000 0.482 28 E N -0.342 119.975 120.200 0.195 0.000 2.244 28 E HA 0.600 4.950 4.350 -0.000 0.000 0.266 28 E C -1.148 175.487 176.600 0.059 0.000 0.914 28 E CA -0.341 56.115 56.400 0.094 0.000 0.794 28 E CB 2.169 31.913 29.700 0.072 0.000 1.210 28 E HN 0.126 nan 8.360 nan 0.000 0.414 29 T N 1.082 115.617 114.554 -0.032 0.000 2.937 29 T HA 0.380 4.729 4.350 -0.000 0.000 0.297 29 T C -1.036 173.582 174.700 -0.138 0.000 0.991 29 T CA -0.579 61.512 62.100 -0.014 0.000 0.990 29 T CB 1.040 69.991 68.868 0.139 0.000 0.991 29 T HN 0.144 nan 8.240 nan 0.000 0.440 30 V N 2.314 122.165 119.914 -0.105 0.000 2.540 30 V HA 0.953 5.073 4.120 -0.000 0.000 0.302 30 V C 0.027 175.990 176.094 -0.219 0.000 1.035 30 V CA -0.726 61.517 62.300 -0.096 0.000 0.873 30 V CB 1.453 33.334 31.823 0.097 0.000 0.992 30 V HN 1.091 nan 8.190 nan 0.000 0.428 31 A N 2.474 125.053 122.820 -0.402 0.000 2.483 31 A HA 0.718 5.037 4.320 -0.000 0.000 0.286 31 A C 0.363 177.830 177.584 -0.193 0.000 1.207 31 A CA -0.396 51.417 52.037 -0.374 0.000 0.764 31 A CB 1.173 19.751 19.000 -0.705 0.000 1.341 31 A HN 0.676 nan 8.150 nan 0.000 0.428 32 D N 0.173 120.514 120.400 -0.098 0.000 2.144 32 D HA -0.092 4.548 4.640 -0.000 0.000 0.199 32 D C 1.925 178.224 176.300 -0.001 0.000 0.984 32 D CA 2.377 56.368 54.000 -0.014 0.000 0.834 32 D CB 0.081 40.889 40.800 0.013 0.000 0.955 32 D HN 0.500 nan 8.370 nan 0.000 0.465 33 S N -1.669 114.026 115.700 -0.007 0.000 2.523 33 S HA 0.164 4.634 4.470 -0.000 0.000 0.217 33 S C 0.174 174.826 174.600 0.087 0.000 0.996 33 S CA -0.580 57.643 58.200 0.039 0.000 0.921 33 S CB -0.075 63.182 63.200 0.095 0.000 0.829 33 S HN 0.403 nan 8.310 nan 0.000 0.495 34 Y N -1.568 118.731 120.300 -0.001 0.000 2.689 34 Y HA 0.747 5.297 4.550 -0.000 0.000 0.333 34 Y C -1.615 174.374 175.900 0.148 0.000 1.208 34 Y CA -2.263 55.847 58.100 0.015 0.000 1.055 34 Y CB 0.620 39.080 38.460 0.001 0.000 1.304 34 Y HN 0.033 nan 8.280 nan 0.000 0.455 35 Y N 1.580 122.023 120.300 0.237 0.000 2.406 35 Y HA 0.884 5.433 4.550 -0.000 0.000 0.340 35 Y C -1.360 174.768 175.900 0.380 0.000 0.975 35 Y CA -0.790 57.464 58.100 0.258 0.000 1.056 35 Y CB 1.777 40.489 38.460 0.420 0.000 1.210 35 Y HN 1.117 nan 8.280 nan 0.000 0.448 36 A N 6.262 128.915 122.820 -0.278 0.000 2.539 36 A HA 0.977 5.297 4.320 -0.000 0.000 0.296 36 A C -1.454 175.921 177.584 -0.348 0.000 1.073 36 A CA -0.908 51.045 52.037 -0.139 0.000 0.700 36 A CB 1.913 20.990 19.000 0.128 0.000 1.296 36 A HN 0.971 nan 8.150 nan 0.000 0.405 37 R N -0.467 119.880 120.500 -0.255 0.000 2.728 37 R HA 0.634 4.973 4.340 -0.000 0.000 0.274 37 R C -0.611 175.510 176.300 -0.299 0.000 1.032 37 R CA -0.117 55.867 56.100 -0.194 0.000 0.866 37 R CB 0.688 30.953 30.300 -0.058 0.000 1.263 37 R HN 1.067 nan 8.270 nan 0.000 0.475 38 S N 1.040 116.607 115.700 -0.222 0.000 2.585 38 S HA 0.569 5.039 4.470 -0.000 0.000 0.273 38 S C -0.187 174.418 174.600 0.008 0.000 1.339 38 S CA -0.586 57.526 58.200 -0.148 0.000 1.028 38 S CB 1.023 64.255 63.200 0.053 0.000 0.906 38 S HN 0.542 nan 8.310 nan 0.000 0.528 39 L N 0.830 122.073 121.223 0.033 0.000 2.513 39 L HA 0.755 5.095 4.340 -0.000 0.000 0.261 39 L C -1.043 175.891 176.870 0.108 0.000 0.945 39 L CA -0.352 54.537 54.840 0.082 0.000 0.848 39 L CB 1.761 43.858 42.059 0.064 0.000 1.334 39 L HN 1.102 nan 8.230 nan 0.000 0.407 40 A N 3.949 126.848 122.820 0.131 0.000 2.343 40 A HA 0.819 5.139 4.320 -0.000 0.000 0.308 40 A C -1.613 176.055 177.584 0.140 0.000 1.092 40 A CA -0.504 51.617 52.037 0.139 0.000 0.751 40 A CB 1.746 20.831 19.000 0.141 0.000 1.203 40 A HN 0.502 nan 8.150 nan 0.000 0.452 41 V N 3.481 123.490 119.914 0.160 0.000 2.340 41 V HA 0.614 4.734 4.120 -0.000 0.000 0.277 41 V C 1.021 177.227 176.094 0.187 0.000 1.017 41 V CA 0.658 63.055 62.300 0.161 0.000 0.820 41 V CB 0.020 31.937 31.823 0.156 0.000 1.028 41 V HN 2.115 nan 8.190 nan 0.000 0.436 42 G N 4.668 113.538 108.800 0.118 0.000 2.561 42 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.289 42 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.289 42 G C 0.601 175.505 174.900 0.007 0.000 1.169 42 G CA 0.497 45.637 45.100 0.066 0.000 0.980 42 G HN 0.536 nan 8.290 nan 0.000 0.550 43 E N 0.509 120.633 120.200 -0.126 0.000 2.479 43 E HA 0.177 4.527 4.350 -0.000 0.000 0.193 43 E C 0.074 176.513 176.600 -0.269 0.000 1.049 43 E CA 0.193 56.462 56.400 -0.219 0.000 0.870 43 E CB 0.131 29.650 29.700 -0.302 0.000 0.944 43 E HN 0.451 nan 8.360 nan 0.000 0.492 44 Y N 1.106 121.433 120.300 0.045 0.000 2.316 44 Y HA 0.289 4.839 4.550 -0.001 0.000 0.331 44 Y C 0.855 176.790 175.900 0.058 0.000 1.083 44 Y CA -0.133 57.997 58.100 0.049 0.000 1.206 44 Y CB 0.792 39.278 38.460 0.044 0.000 1.195 44 Y HN -0.303 nan 8.280 nan 0.000 0.497 45 R N 1.766 122.392 120.500 0.208 0.000 2.771 45 R HA 0.847 5.187 4.340 -0.000 0.000 0.274 45 R C -0.371 176.023 176.300 0.158 0.000 0.987 45 R CA -1.040 55.154 56.100 0.156 0.000 0.908 45 R CB 2.502 32.875 30.300 0.122 0.000 1.213 45 R HN 0.880 nan 8.270 nan 0.000 0.468 46 G N 0.207 109.083 108.800 0.127 0.000 2.335 46 G HA2 0.318 4.277 3.960 -0.000 0.000 0.291 46 G HA3 0.318 4.277 3.960 -0.000 0.000 0.291 46 G C -1.876 173.015 174.900 -0.016 0.000 1.261 46 G CA -0.585 44.589 45.100 0.124 0.000 0.871 46 G HN 0.301 nan 8.290 nan 0.000 0.491 47 V N 0.099 119.934 119.914 -0.131 0.000 2.495 47 V HA 0.677 4.796 4.120 -0.000 0.000 0.298 47 V C -0.101 175.873 176.094 -0.200 0.000 1.031 47 V CA -0.664 61.429 62.300 -0.344 0.000 0.871 47 V CB 1.461 32.870 31.823 -0.690 0.000 0.988 47 V HN 0.674 nan 8.190 nan 0.000 0.432 48 V N 3.374 123.206 119.914 -0.137 0.000 2.513 48 V HA 0.619 4.739 4.120 -0.000 0.000 0.299 48 V C 0.083 176.180 176.094 0.004 0.000 1.035 48 V CA -0.291 62.000 62.300 -0.015 0.000 0.889 48 V CB 2.145 34.010 31.823 0.070 0.000 0.988 48 V HN 0.960 nan 8.190 nan 0.000 0.440 49 T N 3.526 118.109 114.554 0.047 0.000 2.841 49 T HA 0.708 5.058 4.350 -0.000 0.000 0.285 49 T C -0.318 174.476 174.700 0.157 0.000 0.991 49 T CA -0.349 61.799 62.100 0.079 0.000 0.966 49 T CB 1.632 70.472 68.868 -0.047 0.000 0.962 49 T HN 0.924 nan 8.240 nan 0.000 0.438 50 A N 3.801 126.770 122.820 0.249 0.000 2.287 50 A HA 0.808 5.127 4.320 -0.000 0.000 0.317 50 A C -0.474 177.139 177.584 0.047 0.000 1.220 50 A CA -0.675 51.464 52.037 0.169 0.000 0.835 50 A CB 0.175 19.328 19.000 0.255 0.000 1.180 50 A HN 0.877 nan 8.150 nan 0.000 0.500 51 I N 5.162 125.720 120.570 -0.021 0.000 2.420 51 I HA 0.306 4.476 4.170 -0.000 0.000 0.282 51 I C -2.315 173.700 176.117 -0.170 0.000 1.019 51 I CA -2.092 59.169 61.300 -0.066 0.000 1.130 51 I CB 2.338 40.339 38.000 0.002 0.000 1.262 51 I HN 0.456 nan 8.210 nan 0.000 0.454 52 P HA 0.099 nan 4.420 nan 0.000 0.275 52 P C -1.018 176.187 177.300 -0.159 0.000 1.227 52 P CA -0.101 62.660 63.100 -0.565 0.000 0.781 52 P CB 1.533 32.144 31.700 -1.815 0.000 0.906 53 D N 3.263 123.688 120.400 0.041 0.000 2.458 53 D HA 0.136 4.775 4.640 -0.000 0.000 0.258 53 D C 1.384 177.704 176.300 0.034 0.000 1.134 53 D CA -0.608 53.408 54.000 0.027 0.000 0.915 53 D CB 0.074 40.911 40.800 0.061 0.000 1.028 53 D HN -0.038 nan 8.370 nan 0.000 0.508 54 I N 2.138 122.806 120.570 0.162 0.000 2.113 54 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 54 I C 2.286 178.502 176.117 0.164 0.000 1.064 54 I CA 1.371 62.858 61.300 0.311 0.000 1.320 54 I CB -1.620 36.531 38.000 0.251 0.000 1.028 54 I HN 0.430 nan 8.210 nan 0.000 0.406 55 A N 0.767 123.622 122.820 0.059 0.000 1.902 55 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 55 A C 2.546 180.076 177.584 -0.089 0.000 1.181 55 A CA 2.590 54.637 52.037 0.017 0.000 0.623 55 A CB -0.948 18.052 19.000 0.001 0.000 0.818 55 A HN 0.479 nan 8.150 nan 0.000 0.443 56 R N 0.238 120.602 120.500 -0.226 0.000 2.320 56 R HA 0.108 4.448 4.340 -0.000 0.000 0.211 56 R C 0.712 176.422 176.300 -0.984 0.000 0.931 56 R CA 0.848 56.656 56.100 -0.486 0.000 1.071 56 R CB -1.652 28.446 30.300 -0.336 0.000 1.025 56 R HN 1.210 nan 8.270 nan 0.000 0.495 57 H N -0.710 117.982 119.070 -0.629 0.000 2.527 57 H HA -0.182 4.374 4.556 -0.000 0.000 0.321 57 H C -0.938 173.368 175.328 -1.704 0.000 1.092 57 H CA 0.965 56.098 56.048 -1.524 0.000 1.118 57 H CB -2.827 26.293 29.762 -1.070 0.000 1.536 57 H HN 0.612 nan 8.280 nan 0.000 0.407 58 T N -1.223 112.543 114.554 -1.313 0.000 2.886 58 T HA 0.554 4.903 4.350 -0.000 0.000 0.292 58 T C -0.249 174.229 174.700 -0.370 0.000 1.012 58 T CA -1.208 60.467 62.100 -0.709 0.000 0.982 58 T CB 2.759 71.275 68.868 -0.588 0.000 1.018 58 T HN 0.257 nan 8.240 nan 0.000 0.451 59 L N 3.654 124.842 121.223 -0.059 0.000 2.272 59 L HA 0.452 4.792 4.340 -0.000 0.000 0.289 59 L C -0.491 176.274 176.870 -0.174 0.000 1.032 59 L CA -0.378 54.472 54.840 0.017 0.000 0.810 59 L CB 0.374 42.537 42.059 0.174 0.000 1.205 59 L HN 0.742 nan 8.230 nan 0.000 0.422 60 H N 5.890 124.955 119.070 -0.007 0.000 2.527 60 H HA 0.398 4.954 4.556 -0.000 0.000 0.321 60 H C -0.743 174.612 175.328 0.045 0.000 1.087 60 H CA -0.307 55.747 56.048 0.010 0.000 1.337 60 H CB 1.518 31.259 29.762 -0.035 0.000 1.440 60 H HN 0.442 nan 8.280 nan 0.000 0.490 61 I N 2.905 123.602 120.570 0.213 0.000 2.378 61 I HA 0.104 4.274 4.170 -0.000 0.000 0.291 61 I C 0.390 176.643 176.117 0.226 0.000 0.992 61 I CA -0.276 61.152 61.300 0.213 0.000 1.154 61 I CB 1.341 39.478 38.000 0.228 0.000 1.315 61 I HN 0.518 nan 8.210 nan 0.000 0.448 62 N N 6.186 124.972 118.700 0.144 0.000 2.362 62 N HA 0.756 5.496 4.740 -0.000 0.000 0.298 62 N C -1.629 173.936 175.510 0.092 0.000 1.048 62 N CA -0.474 52.633 53.050 0.096 0.000 0.858 62 N CB 1.216 39.706 38.487 0.006 0.000 1.218 62 N HN 0.486 nan 8.380 nan 0.000 0.488 63 L N 1.784 123.076 121.223 0.116 0.000 2.362 63 L HA 0.528 4.867 4.340 -0.000 0.000 0.271 63 L C 0.176 177.086 176.870 0.066 0.000 1.002 63 L CA -1.061 53.831 54.840 0.088 0.000 0.818 63 L CB 1.953 44.096 42.059 0.139 0.000 1.298 63 L HN 0.648 nan 8.230 nan 0.000 0.420 64 S N 0.844 116.571 115.700 0.045 0.000 2.614 64 S HA 0.352 4.821 4.470 -0.000 0.000 0.265 64 S C 1.199 175.890 174.600 0.150 0.000 1.303 64 S CA -0.086 58.189 58.200 0.126 0.000 1.000 64 S CB 1.602 64.930 63.200 0.215 0.000 0.935 64 S HN 0.740 nan 8.310 nan 0.000 0.551 65 A N 2.022 124.945 122.820 0.170 0.000 1.927 65 A HA -0.015 4.305 4.320 -0.000 0.000 0.220 65 A C 2.219 179.877 177.584 0.123 0.000 1.185 65 A CA 2.035 54.147 52.037 0.126 0.000 0.639 65 A CB -1.896 17.169 19.000 0.108 0.000 0.820 65 A HN 1.241 nan 8.150 nan 0.000 0.451 66 G N -0.958 107.935 108.800 0.155 0.000 2.470 66 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.220 66 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.220 66 G C 1.322 176.331 174.900 0.181 0.000 1.121 66 G CA 0.993 46.200 45.100 0.177 0.000 0.766 66 G HN 0.480 nan 8.290 nan 0.000 0.553 67 L N -0.247 121.044 121.223 0.114 0.000 2.616 67 L HA 0.198 4.538 4.340 -0.000 0.000 0.229 67 L C 2.284 179.135 176.870 -0.032 0.000 1.110 67 L CA -0.094 54.777 54.840 0.052 0.000 0.884 67 L CB 0.086 42.181 42.059 0.059 0.000 1.115 67 L HN 0.045 nan 8.230 nan 0.000 0.481 68 E N 0.866 121.067 120.200 0.002 0.000 2.118 68 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 68 E C -0.399 176.140 176.600 -0.102 0.000 0.992 68 E CA 1.413 57.815 56.400 0.003 0.000 0.804 68 E CB -1.210 28.525 29.700 0.058 0.000 0.741 68 E HN 0.418 nan 8.360 nan 0.000 0.458 69 P HA -0.101 nan 4.420 nan 0.000 0.222 69 P C 0.967 178.020 177.300 -0.411 0.000 1.147 69 P CA 1.039 63.910 63.100 -0.382 0.000 0.790 69 P CB 0.106 31.372 31.700 -0.723 0.000 0.780 70 V N -5.432 114.240 119.914 -0.405 0.000 2.940 70 V HA 0.568 4.688 4.120 -0.000 0.000 0.366 70 V C 1.575 177.572 176.094 -0.161 0.000 1.353 70 V CA -0.005 62.147 62.300 -0.246 0.000 1.232 70 V CB -0.633 31.077 31.823 -0.187 0.000 1.278 70 V HN -0.068 nan 8.190 nan 0.000 0.546 71 A N 1.737 124.452 122.820 -0.176 0.000 1.884 71 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 71 A C 2.472 179.865 177.584 -0.317 0.000 1.197 71 A CA 2.824 54.701 52.037 -0.267 0.000 0.637 71 A CB -0.916 17.884 19.000 -0.334 0.000 0.827 71 A HN 1.192 nan 8.150 nan 0.000 0.450 72 A N -0.746 121.932 122.820 -0.238 0.000 1.940 72 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 72 A C 1.991 179.510 177.584 -0.107 0.000 1.176 72 A CA 2.353 54.286 52.037 -0.172 0.000 0.631 72 A CB -0.487 18.454 19.000 -0.099 0.000 0.814 72 A HN 0.569 nan 8.150 nan 0.000 0.446 73 E N -0.353 119.799 120.200 -0.079 0.000 2.107 73 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 73 E C 1.836 178.421 176.600 -0.026 0.000 0.982 73 E CA 1.464 57.843 56.400 -0.034 0.000 0.809 73 E CB -0.792 28.902 29.700 -0.009 0.000 0.756 73 E HN 0.570 nan 8.360 nan 0.000 0.459 74 C N 0.224 119.494 119.300 -0.050 0.000 2.425 74 C HA -0.027 4.433 4.460 -0.000 0.000 0.277 74 C C 2.574 177.555 174.990 -0.014 0.000 1.280 74 C CA 0.513 59.518 59.018 -0.021 0.000 1.744 74 C CB -1.117 26.602 27.740 -0.035 0.000 1.989 74 C HN 0.442 nan 8.230 nan 0.000 0.491 75 L N 1.162 122.341 121.223 -0.073 0.000 2.046 75 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 75 L C 2.938 179.821 176.870 0.021 0.000 1.077 75 L CA 1.674 56.493 54.840 -0.035 0.000 0.747 75 L CB -1.006 40.987 42.059 -0.109 0.000 0.896 75 L HN 0.320 nan 8.230 nan 0.000 0.432 76 A N 0.447 123.269 122.820 0.002 0.000 1.902 76 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 76 A C 2.341 179.943 177.584 0.030 0.000 1.181 76 A CA 1.785 53.834 52.037 0.020 0.000 0.623 76 A CB -0.382 18.623 19.000 0.009 0.000 0.818 76 A HN 0.325 nan 8.150 nan 0.000 0.443 77 K N -1.058 119.357 120.400 0.025 0.000 2.097 77 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 77 K C 2.068 178.678 176.600 0.016 0.000 1.049 77 K CA 1.464 57.761 56.287 0.017 0.000 0.933 77 K CB -0.236 32.280 32.500 0.026 0.000 0.717 77 K HN 0.363 nan 8.250 nan 0.000 0.442 78 M N 0.726 120.371 119.600 0.077 0.000 2.175 78 M HA -0.120 4.359 4.480 -0.000 0.000 0.264 78 M C 2.470 178.898 176.300 0.213 0.000 1.063 78 M CA 1.681 57.083 55.300 0.170 0.000 1.119 78 M CB -1.001 31.764 32.600 0.276 0.000 1.377 78 M HN 0.173 nan 8.290 nan 0.000 0.415 79 S N 0.041 115.840 115.700 0.164 0.000 2.402 79 S HA -0.094 4.376 4.470 -0.000 0.000 0.229 79 S C 2.021 176.680 174.600 0.098 0.000 1.021 79 S CA 0.771 59.074 58.200 0.172 0.000 0.974 79 S CB -0.378 62.897 63.200 0.126 0.000 0.800 79 S HN 0.462 nan 8.310 nan 0.000 0.484 80 R N 0.123 120.636 120.500 0.022 0.000 2.093 80 R HA 0.170 4.510 4.340 -0.000 0.000 0.224 80 R C 2.365 178.589 176.300 -0.127 0.000 1.101 80 R CA 1.091 57.168 56.100 -0.038 0.000 0.979 80 R CB -0.586 29.689 30.300 -0.041 0.000 0.877 80 R HN 0.420 nan 8.270 nan 0.000 0.441 81 L N -0.004 121.086 121.223 -0.221 0.000 2.083 81 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 81 L C 1.197 177.717 176.870 -0.583 0.000 1.083 81 L CA 1.807 56.352 54.840 -0.491 0.000 0.752 81 L CB -0.163 41.424 42.059 -0.787 0.000 0.899 81 L HN -0.009 nan 8.230 nan 0.000 0.433 82 F N -0.323 119.603 119.950 -0.039 0.000 2.727 82 F HA 0.223 4.750 4.527 -0.000 0.000 0.302 82 F C 0.832 176.642 175.800 0.017 0.000 1.097 82 F CA -0.236 57.758 58.000 -0.010 0.000 1.330 82 F CB -0.666 38.391 39.000 0.096 0.000 1.084 82 F HN 0.100 nan 8.300 nan 0.000 0.578 83 D N 0.915 121.371 120.400 0.094 0.000 2.686 83 D HA -0.223 4.417 4.640 -0.000 0.000 0.235 83 D C 1.040 177.423 176.300 0.139 0.000 1.160 83 D CA 0.349 54.381 54.000 0.054 0.000 0.645 83 D CB -1.031 39.742 40.800 -0.046 0.000 1.039 83 D HN 0.331 nan 8.370 nan 0.000 0.423 84 L N -0.205 121.151 121.223 0.221 0.000 2.265 84 L HA -0.225 4.114 4.340 -0.000 0.000 0.215 84 L C 2.613 179.601 176.870 0.198 0.000 1.117 84 L CA 1.583 56.591 54.840 0.280 0.000 0.782 84 L CB -0.476 41.761 42.059 0.297 0.000 0.914 84 L HN 0.354 nan 8.230 nan 0.000 0.441 85 Q N -0.171 119.703 119.800 0.124 0.000 2.224 85 Q HA -0.110 4.230 4.340 -0.000 0.000 0.203 85 Q C 1.302 177.326 176.000 0.039 0.000 0.970 85 Q CA 0.610 56.461 55.803 0.081 0.000 0.865 85 Q CB -1.181 27.596 28.738 0.065 0.000 0.922 85 Q HN 0.368 nan 8.270 nan 0.000 0.445 86 C N 2.787 122.095 119.300 0.014 0.000 2.437 86 C HA 0.044 4.503 4.460 -0.000 0.000 0.399 86 C C 0.155 175.069 174.990 -0.127 0.000 1.478 86 C CA -0.093 58.868 59.018 -0.094 0.000 1.538 86 C CB -1.256 26.391 27.740 -0.154 0.000 2.506 86 C HN 0.587 nan 8.230 nan 0.000 0.603 87 N N 7.562 126.138 118.700 -0.207 0.000 2.589 87 N HA 0.298 5.038 4.740 -0.000 0.000 0.232 87 N C -1.050 174.279 175.510 -0.302 0.000 1.015 87 N CA -2.177 50.762 53.050 -0.185 0.000 0.931 87 N CB 1.307 39.704 38.487 -0.150 0.000 1.150 87 N HN 0.532 nan 8.380 nan 0.000 0.512 88 P HA -0.152 nan 4.420 nan 0.000 0.220 88 P C 0.721 177.855 177.300 -0.276 0.000 1.148 88 P CA 1.071 63.977 63.100 -0.325 0.000 0.803 88 P CB 0.609 32.162 31.700 -0.245 0.000 0.782 89 Q N 0.102 119.784 119.800 -0.197 0.000 2.084 89 Q HA -0.081 4.258 4.340 -0.000 0.000 0.202 89 Q C 2.512 178.413 176.000 -0.167 0.000 0.978 89 Q CA 1.173 56.887 55.803 -0.149 0.000 0.844 89 Q CB -1.074 27.604 28.738 -0.100 0.000 0.898 89 Q HN 0.401 nan 8.270 nan 0.000 0.426 90 I N 0.146 120.593 120.570 -0.204 0.000 2.202 90 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 90 I C 2.324 178.244 176.117 -0.327 0.000 1.091 90 I CA 0.741 61.924 61.300 -0.195 0.000 1.368 90 I CB -0.343 37.554 38.000 -0.171 0.000 1.058 90 I HN -0.033 nan 8.210 nan 0.000 0.410 91 V N 1.276 120.825 119.914 -0.610 0.000 2.237 91 V HA -0.278 3.842 4.120 -0.000 0.000 0.245 91 V C 2.172 178.033 176.094 -0.387 0.000 1.046 91 V CA 2.021 63.830 62.300 -0.818 0.000 1.007 91 V CB -0.898 30.263 31.823 -1.104 0.000 0.638 91 V HN 0.444 nan 8.190 nan 0.000 0.445 92 N N 0.922 119.436 118.700 -0.310 0.000 2.149 92 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 92 N C 1.883 177.327 175.510 -0.110 0.000 1.019 92 N CA 1.649 54.584 53.050 -0.191 0.000 0.857 92 N CB -0.704 37.674 38.487 -0.181 0.000 0.997 92 N HN 0.552 nan 8.380 nan 0.000 0.426 93 G N 0.499 109.241 108.800 -0.096 0.000 2.418 93 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 93 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 93 G C 1.640 176.553 174.900 0.022 0.000 1.158 93 G CA 1.098 46.178 45.100 -0.033 0.000 0.771 93 G HN 0.454 nan 8.290 nan 0.000 0.545 94 A N 0.339 123.193 122.820 0.058 0.000 1.929 94 A HA 0.252 4.571 4.320 -0.000 0.000 0.216 94 A C 2.339 180.033 177.584 0.182 0.000 1.176 94 A CA 0.873 53.013 52.037 0.172 0.000 0.628 94 A CB -0.258 18.967 19.000 0.375 0.000 0.816 94 A HN 0.331 nan 8.150 nan 0.000 0.444 95 L N -1.236 120.058 121.223 0.119 0.000 2.395 95 L HA 0.156 4.496 4.340 -0.000 0.000 0.218 95 L C 1.916 178.832 176.870 0.076 0.000 1.130 95 L CA 0.388 55.295 54.840 0.111 0.000 0.826 95 L CB -1.027 41.021 42.059 -0.018 0.000 0.941 95 L HN 0.628 nan 8.230 nan 0.000 0.451 96 G N 1.036 109.856 108.800 0.033 0.000 2.583 96 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.292 96 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.292 96 G C 0.872 175.764 174.900 -0.012 0.000 1.203 96 G CA 0.515 45.630 45.100 0.025 0.000 0.987 96 G HN 0.295 nan 8.290 nan 0.000 0.554 97 R N 0.006 120.521 120.500 0.025 0.000 2.237 97 R HA 0.047 4.387 4.340 -0.000 0.000 0.219 97 R C 2.669 178.960 176.300 -0.015 0.000 1.080 97 R CA 1.279 57.387 56.100 0.012 0.000 0.995 97 R CB -0.344 29.988 30.300 0.053 0.000 0.875 97 R HN 0.392 nan 8.270 nan 0.000 0.462 98 L N 0.223 121.436 121.223 -0.016 0.000 2.083 98 L HA -0.045 4.295 4.340 -0.000 0.000 0.209 98 L C 1.874 178.488 176.870 -0.428 0.000 1.083 98 L CA 1.939 56.714 54.840 -0.110 0.000 0.752 98 L CB -0.439 41.527 42.059 -0.156 0.000 0.899 98 L HN 0.155 nan 8.230 nan 0.000 0.433 99 G N -2.432 106.037 108.800 -0.553 0.000 3.126 99 G HA2 0.177 4.137 3.960 -0.000 0.000 0.224 99 G HA3 0.177 4.137 3.960 -0.000 0.000 0.224 99 G C 1.454 176.071 174.900 -0.471 0.000 1.142 99 G CA 0.371 44.866 45.100 -1.008 0.000 0.759 99 G HN 0.508 nan 8.290 nan 0.000 0.550 100 A N 1.039 123.706 122.820 -0.255 0.000 2.024 100 A HA 0.245 4.565 4.320 -0.000 0.000 0.220 100 A C 2.613 180.137 177.584 -0.101 0.000 1.164 100 A CA 2.046 54.000 52.037 -0.137 0.000 0.643 100 A CB -0.325 18.628 19.000 -0.077 0.000 0.806 100 A HN 0.627 nan 8.150 nan 0.000 0.451 101 A N -0.811 121.948 122.820 -0.102 0.000 2.016 101 A HA 0.092 4.412 4.320 -0.000 0.000 0.217 101 A C 1.496 179.057 177.584 -0.039 0.000 1.162 101 A CA 0.751 52.763 52.037 -0.040 0.000 0.662 101 A CB 0.005 19.006 19.000 0.000 0.000 0.812 101 A HN 0.441 nan 8.150 nan 0.000 0.450 102 R N -0.565 119.891 120.500 -0.072 0.000 2.653 102 R HA 0.177 4.517 4.340 -0.000 0.000 0.269 102 R C -2.309 173.942 176.300 -0.081 0.000 1.603 102 R CA -1.211 54.838 56.100 -0.085 0.000 1.671 102 R CB 0.974 31.189 30.300 -0.142 0.000 1.300 102 R HN 0.262 nan 8.270 nan 0.000 0.668 103 P HA -0.125 nan 4.420 nan 0.000 0.225 103 P C 0.883 178.077 177.300 -0.177 0.000 1.148 103 P CA 1.147 64.172 63.100 -0.124 0.000 0.779 103 P CB 0.392 32.028 31.700 -0.107 0.000 0.780 104 G N -0.150 108.530 108.800 -0.200 0.000 3.233 104 G HA2 0.139 4.098 3.960 -0.000 0.000 0.227 104 G HA3 0.139 4.098 3.960 -0.000 0.000 0.227 104 G C 0.354 174.955 174.900 -0.500 0.000 1.175 104 G CA -0.320 44.613 45.100 -0.279 0.000 0.781 104 G HN 0.271 nan 8.290 nan 0.000 0.542 105 L N 1.049 121.934 121.223 -0.564 0.000 2.456 105 L HA 0.462 4.802 4.340 -0.000 0.000 0.272 105 L C -0.100 176.335 176.870 -0.725 0.000 1.189 105 L CA -0.261 54.023 54.840 -0.927 0.000 0.846 105 L CB 0.605 41.979 42.059 -1.142 0.000 1.111 105 L HN -0.032 nan 8.230 nan 0.000 0.475 106 R N 4.136 124.231 120.500 -0.674 0.000 2.888 106 R HA 0.470 4.810 4.340 -0.000 0.000 0.264 106 R C -1.331 174.835 176.300 -0.223 0.000 1.045 106 R CA -0.974 54.894 56.100 -0.386 0.000 0.962 106 R CB 1.528 31.445 30.300 -0.638 0.000 1.210 106 R HN 0.700 nan 8.270 nan 0.000 0.479 107 L N 3.622 124.716 121.223 -0.214 0.000 2.283 107 L HA 0.360 4.700 4.340 -0.000 0.000 0.287 107 L C -2.122 174.555 176.870 -0.320 0.000 1.073 107 L CA -1.633 52.992 54.840 -0.358 0.000 0.822 107 L CB 1.233 42.977 42.059 -0.526 0.000 1.186 107 L HN 0.191 nan 8.230 nan 0.000 0.436 108 P HA 0.156 nan 4.420 nan 0.000 0.275 108 P C -0.030 177.057 177.300 -0.354 0.000 1.276 108 P CA -0.071 62.754 63.100 -0.458 0.000 0.782 108 P CB 1.240 32.438 31.700 -0.835 0.000 0.851 109 G N 2.563 111.169 108.800 -0.323 0.000 3.086 109 G HA2 0.470 4.430 3.960 -0.000 0.000 0.159 109 G HA3 0.470 4.430 3.960 -0.000 0.000 0.159 109 G C -0.335 174.402 174.900 -0.270 0.000 1.654 109 G CA -0.031 44.898 45.100 -0.285 0.000 1.078 109 G HN 0.652 nan 8.290 nan 0.000 0.558 110 C N -2.839 116.319 119.300 -0.237 0.000 3.321 110 C HA 0.641 5.101 4.460 -0.000 0.000 0.329 110 C C 1.054 175.955 174.990 -0.149 0.000 1.394 110 C CA 0.006 58.907 59.018 -0.195 0.000 1.291 110 C CB 1.055 28.688 27.740 -0.179 0.000 1.606 110 C HN 1.122 nan 8.230 nan 0.000 0.463 111 V N -2.152 117.701 119.914 -0.102 0.000 3.644 111 V HA 0.375 4.494 4.120 -0.000 0.000 0.267 111 V C 0.042 176.132 176.094 -0.006 0.000 1.277 111 V CA 1.551 63.826 62.300 -0.042 0.000 1.096 111 V CB -0.537 31.289 31.823 0.005 0.000 0.828 111 V HN 1.051 nan 8.190 nan 0.000 0.446 112 D N -1.103 119.285 120.400 -0.020 0.000 2.871 112 D HA 0.650 5.290 4.640 -0.000 0.000 0.209 112 D C 0.698 177.026 176.300 0.048 0.000 1.292 112 D CA 0.319 54.343 54.000 0.040 0.000 0.869 112 D CB 1.874 42.718 40.800 0.073 0.000 1.663 112 D HN 0.097 nan 8.370 nan 0.000 0.557 113 A N 3.076 125.979 122.820 0.139 0.000 1.933 113 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 113 A C 1.820 179.604 177.584 0.333 0.000 1.175 113 A CA 1.175 53.359 52.037 0.246 0.000 0.628 113 A CB -0.705 18.510 19.000 0.359 0.000 0.814 113 A HN 0.633 nan 8.150 nan 0.000 0.444 114 F N 0.945 120.982 119.950 0.146 0.000 2.113 114 F HA -0.128 4.399 4.527 -0.000 0.000 0.297 114 F C 2.122 177.950 175.800 0.048 0.000 1.103 114 F CA 2.040 60.102 58.000 0.104 0.000 1.248 114 F CB -0.542 38.522 39.000 0.107 0.000 0.999 114 F HN 0.436 nan 8.300 nan 0.000 0.475 115 E N -0.250 119.745 120.200 -0.341 0.000 2.058 115 E HA -0.348 4.002 4.350 -0.000 0.000 0.194 115 E C 2.213 178.489 176.600 -0.540 0.000 0.997 115 E CA 1.567 57.501 56.400 -0.775 0.000 0.801 115 E CB -0.340 28.847 29.700 -0.854 0.000 0.746 115 E HN 0.461 nan 8.360 nan 0.000 0.450 116 Q N -0.016 119.640 119.800 -0.239 0.000 2.224 116 Q HA -0.051 4.288 4.340 -0.000 0.000 0.203 116 Q C 1.859 177.893 176.000 0.057 0.000 0.970 116 Q CA 1.725 57.477 55.803 -0.086 0.000 0.865 116 Q CB -0.590 28.100 28.738 -0.080 0.000 0.922 116 Q HN 0.383 nan 8.270 nan 0.000 0.445 117 G N -0.860 107.941 108.800 0.001 0.000 2.402 117 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 117 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 117 G C 1.408 176.203 174.900 -0.176 0.000 1.162 117 G CA 0.847 45.788 45.100 -0.265 0.000 0.777 117 G HN 0.296 nan 8.290 nan 0.000 0.539 118 V N 0.753 120.522 119.914 -0.242 0.000 2.295 118 V HA -0.171 3.948 4.120 -0.000 0.000 0.246 118 V C 2.934 179.047 176.094 0.031 0.000 1.049 118 V CA 1.966 64.198 62.300 -0.113 0.000 1.024 118 V CB -0.470 31.300 31.823 -0.088 0.000 0.648 118 V HN 0.308 nan 8.190 nan 0.000 0.447 119 R N 0.066 120.579 120.500 0.022 0.000 2.081 119 R HA -0.119 4.220 4.340 -0.000 0.000 0.235 119 R C 2.444 178.869 176.300 0.207 0.000 1.131 119 R CA 1.443 57.612 56.100 0.116 0.000 0.960 119 R CB -0.607 29.739 30.300 0.077 0.000 0.856 119 R HN 0.542 nan 8.270 nan 0.000 0.436 120 A N 1.362 124.317 122.820 0.226 0.000 1.877 120 A HA -0.151 4.168 4.320 -0.000 0.000 0.216 120 A C 2.161 179.913 177.584 0.281 0.000 1.186 120 A CA 1.261 53.497 52.037 0.332 0.000 0.620 120 A CB -0.478 18.671 19.000 0.248 0.000 0.822 120 A HN 0.174 nan 8.150 nan 0.000 0.443 121 I N -0.291 120.373 120.570 0.157 0.000 2.179 121 I HA -0.245 3.924 4.170 -0.000 0.000 0.242 121 I C 2.236 178.434 176.117 0.136 0.000 1.088 121 I CA 1.147 62.529 61.300 0.137 0.000 1.357 121 I CB -0.324 37.720 38.000 0.073 0.000 1.051 121 I HN 0.271 nan 8.210 nan 0.000 0.409 122 L N 0.316 121.611 121.223 0.119 0.000 2.275 122 L HA -0.070 4.270 4.340 -0.000 0.000 0.215 122 L C 2.374 179.287 176.870 0.070 0.000 1.119 122 L CA 1.064 55.956 54.840 0.087 0.000 0.790 122 L CB -0.878 41.236 42.059 0.091 0.000 0.919 122 L HN 0.322 nan 8.230 nan 0.000 0.443 123 G N -0.171 108.710 108.800 0.136 0.000 2.920 123 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.208 123 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.208 123 G C 0.633 175.473 174.900 -0.101 0.000 1.159 123 G CA -0.326 44.824 45.100 0.082 0.000 0.784 123 G HN 0.495 nan 8.290 nan 0.000 0.535 124 Q N -0.155 119.620 119.800 -0.042 0.000 2.288 124 Q HA 0.510 4.850 4.340 -0.000 0.000 0.254 124 Q C 0.409 176.229 176.000 -0.300 0.000 0.932 124 Q CA -0.702 54.914 55.803 -0.310 0.000 0.902 124 Q CB 0.984 29.716 28.738 -0.010 0.000 1.203 124 Q HN 0.121 nan 8.270 nan 0.000 0.415 125 L N -0.231 120.734 121.223 -0.430 0.000 4.625 125 L HA -0.287 4.052 4.340 -0.000 0.000 0.428 125 L C -0.051 176.632 176.870 -0.312 0.000 1.129 125 L CA 0.786 55.429 54.840 -0.328 0.000 0.978 125 L CB -2.280 39.658 42.059 -0.202 0.000 2.043 125 L HN 0.728 nan 8.230 nan 0.000 0.847 126 V N -4.122 115.600 119.914 -0.319 0.000 3.074 126 V HA 0.862 4.982 4.120 -0.000 0.000 0.314 126 V C 0.587 176.509 176.094 -0.286 0.000 1.117 126 V CA -0.228 61.914 62.300 -0.263 0.000 1.014 126 V CB 1.841 33.562 31.823 -0.170 0.000 1.057 126 V HN 0.228 nan 8.190 nan 0.000 0.438 127 S N 0.838 116.391 115.700 -0.246 0.000 2.614 127 S HA 0.360 4.830 4.470 -0.000 0.000 0.265 127 S C 1.036 175.523 174.600 -0.187 0.000 1.303 127 S CA 0.094 58.157 58.200 -0.229 0.000 1.000 127 S CB 1.331 64.414 63.200 -0.194 0.000 0.935 127 S HN 0.968 nan 8.310 nan 0.000 0.551 128 V N 1.761 121.558 119.914 -0.195 0.000 2.287 128 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 128 V C 2.976 178.995 176.094 -0.125 0.000 1.053 128 V CA 2.460 64.655 62.300 -0.175 0.000 1.027 128 V CB -1.798 29.887 31.823 -0.229 0.000 0.646 128 V HN 1.026 nan 8.190 nan 0.000 0.447 129 A N -0.736 122.013 122.820 -0.119 0.000 1.877 129 A HA -0.286 4.034 4.320 -0.000 0.000 0.216 129 A C 2.273 179.815 177.584 -0.070 0.000 1.186 129 A CA 2.495 54.480 52.037 -0.086 0.000 0.620 129 A CB -0.517 18.434 19.000 -0.083 0.000 0.822 129 A HN 0.530 nan 8.150 nan 0.000 0.443 130 M N -0.575 118.975 119.600 -0.082 0.000 2.132 130 M HA -0.042 4.438 4.480 -0.000 0.000 0.263 130 M C 2.230 178.500 176.300 -0.051 0.000 1.065 130 M CA 1.502 56.761 55.300 -0.069 0.000 1.122 130 M CB -0.185 32.364 32.600 -0.086 0.000 1.365 130 M HN 0.407 nan 8.290 nan 0.000 0.411 131 A N 0.232 123.017 122.820 -0.059 0.000 1.933 131 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 131 A C 2.266 179.855 177.584 0.009 0.000 1.175 131 A CA 1.806 53.828 52.037 -0.025 0.000 0.628 131 A CB -1.109 17.873 19.000 -0.030 0.000 0.814 131 A HN 0.641 nan 8.150 nan 0.000 0.444 132 A N -0.326 122.491 122.820 -0.004 0.000 1.930 132 A HA -0.126 4.193 4.320 -0.000 0.000 0.217 132 A C 2.121 179.719 177.584 0.023 0.000 1.175 132 A CA 1.895 53.944 52.037 0.020 0.000 0.627 132 A CB -0.394 18.605 19.000 -0.002 0.000 0.815 132 A HN 0.557 nan 8.150 nan 0.000 0.443 133 K N -0.715 119.685 120.400 0.001 0.000 2.025 133 K HA -0.114 4.205 4.320 -0.000 0.000 0.207 133 K C 1.926 178.530 176.600 0.008 0.000 1.049 133 K CA 1.449 57.735 56.287 -0.001 0.000 0.933 133 K CB -0.284 32.206 32.500 -0.017 0.000 0.714 133 K HN 0.323 nan 8.250 nan 0.000 0.438 134 L N 1.290 122.518 121.223 0.009 0.000 2.017 134 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 134 L C 1.974 178.868 176.870 0.040 0.000 1.073 134 L CA 2.056 56.906 54.840 0.018 0.000 0.745 134 L CB -0.889 41.178 42.059 0.013 0.000 0.894 134 L HN 0.179 nan 8.230 nan 0.000 0.432 135 T N -0.075 114.518 114.554 0.064 0.000 2.833 135 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 135 T C 1.894 176.640 174.700 0.077 0.000 1.054 135 T CA 1.210 63.375 62.100 0.108 0.000 1.135 135 T CB -0.512 68.465 68.868 0.182 0.000 0.869 135 T HN 0.532 nan 8.240 nan 0.000 0.466 136 A N 1.664 124.519 122.820 0.059 0.000 1.930 136 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 136 A C 2.385 179.972 177.584 0.006 0.000 1.175 136 A CA 1.230 53.289 52.037 0.038 0.000 0.627 136 A CB -0.422 18.596 19.000 0.029 0.000 0.815 136 A HN 0.395 nan 8.150 nan 0.000 0.443 137 R N -0.767 119.736 120.500 0.004 0.000 2.075 137 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 137 R C 2.010 178.302 176.300 -0.014 0.000 1.126 137 R CA 1.400 57.494 56.100 -0.011 0.000 0.963 137 R CB -0.475 29.824 30.300 -0.003 0.000 0.858 137 R HN 0.381 nan 8.270 nan 0.000 0.435 138 V N 0.893 120.817 119.914 0.017 0.000 2.343 138 V HA -0.225 3.894 4.120 -0.000 0.000 0.247 138 V C 2.372 178.463 176.094 -0.006 0.000 1.051 138 V CA 1.980 64.321 62.300 0.068 0.000 1.036 138 V CB -0.613 31.245 31.823 0.058 0.000 0.654 138 V HN 0.409 nan 8.190 nan 0.000 0.451 139 A N -1.182 121.571 122.820 -0.113 0.000 1.930 139 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 139 A C 2.200 179.739 177.584 -0.076 0.000 1.175 139 A CA 1.274 53.212 52.037 -0.165 0.000 0.627 139 A CB -0.400 18.522 19.000 -0.131 0.000 0.815 139 A HN 0.492 nan 8.150 nan 0.000 0.443 140 Q N -1.068 118.696 119.800 -0.061 0.000 2.124 140 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 140 Q C 2.030 177.962 176.000 -0.114 0.000 0.977 140 Q CA 1.404 57.170 55.803 -0.063 0.000 0.850 140 Q CB -0.327 28.379 28.738 -0.054 0.000 0.901 140 Q HN 0.585 nan 8.270 nan 0.000 0.429 141 L N -1.189 119.918 121.223 -0.193 0.000 2.168 141 L HA -0.057 4.283 4.340 -0.000 0.000 0.203 141 L C 1.286 177.854 176.870 -0.504 0.000 1.078 141 L CA 1.546 56.150 54.840 -0.392 0.000 0.780 141 L CB -0.222 41.491 42.059 -0.577 0.000 0.939 141 L HN 0.082 nan 8.230 nan 0.000 0.451 142 Y N -0.905 119.361 120.300 -0.056 0.000 2.449 142 Y HA 0.469 5.019 4.550 -0.000 0.000 0.254 142 Y C 1.407 177.277 175.900 -0.050 0.000 1.140 142 Y CA -0.207 57.864 58.100 -0.048 0.000 1.272 142 Y CB -0.413 38.017 38.460 -0.051 0.000 1.114 142 Y HN 0.097 nan 8.280 nan 0.000 0.525 143 G N 1.060 109.881 108.800 0.034 0.000 2.477 143 G HA2 0.469 4.429 3.960 -0.000 0.000 0.304 143 G HA3 0.469 4.429 3.960 -0.000 0.000 0.304 143 G C -0.722 174.204 174.900 0.044 0.000 1.175 143 G CA -0.669 44.449 45.100 0.030 0.000 0.907 143 G HN 0.271 nan 8.290 nan 0.000 0.509 144 E N 0.451 120.692 120.200 0.068 0.000 2.171 144 E HA 0.421 4.770 4.350 -0.000 0.000 0.271 144 E C -0.417 176.232 176.600 0.083 0.000 0.916 144 E CA -0.901 55.538 56.400 0.065 0.000 0.774 144 E CB 1.913 31.651 29.700 0.064 0.000 1.128 144 E HN 0.362 nan 8.360 nan 0.000 0.403 145 R N 2.504 123.048 120.500 0.072 0.000 2.643 145 R HA 0.213 4.552 4.340 -0.000 0.000 0.270 145 R C 0.101 176.465 176.300 0.106 0.000 1.061 145 R CA -0.358 55.799 56.100 0.094 0.000 1.107 145 R CB 0.422 30.763 30.300 0.070 0.000 0.999 145 R HN 0.498 nan 8.270 nan 0.000 0.460 146 L N 2.439 123.752 121.223 0.151 0.000 2.349 146 L HA 0.025 4.365 4.340 -0.000 0.000 0.275 146 L C 1.189 178.121 176.870 0.103 0.000 1.115 146 L CA -0.160 54.772 54.840 0.152 0.000 0.820 146 L CB 0.810 43.015 42.059 0.244 0.000 1.135 146 L HN 0.603 nan 8.230 nan 0.000 0.445 147 D N 1.134 121.566 120.400 0.053 0.000 2.149 147 D HA -0.154 4.485 4.640 -0.000 0.000 0.201 147 D C 1.329 177.592 176.300 -0.061 0.000 0.972 147 D CA 1.367 55.370 54.000 0.004 0.000 0.835 147 D CB 0.150 40.947 40.800 -0.006 0.000 0.966 147 D HN 0.681 nan 8.370 nan 0.000 0.476 148 D N -0.275 120.048 120.400 -0.128 0.000 2.277 148 D HA -0.137 4.503 4.640 -0.000 0.000 0.208 148 D C 0.223 176.083 176.300 -0.733 0.000 0.962 148 D CA 0.373 54.118 54.000 -0.425 0.000 0.865 148 D CB -0.378 40.120 40.800 -0.502 0.000 0.939 148 D HN 0.156 nan 8.370 nan 0.000 0.510 149 F N 0.655 120.662 119.950 0.094 0.000 2.710 149 F HA 0.302 4.829 4.527 -0.000 0.000 0.345 149 F C -1.799 174.096 175.800 0.159 0.000 1.362 149 F CA -2.275 55.812 58.000 0.145 0.000 1.175 149 F CB 1.782 40.904 39.000 0.205 0.000 1.561 149 F HN -0.227 nan 8.300 nan 0.000 0.593 150 P HA -0.233 nan 4.420 nan 0.000 0.222 150 P C 1.079 178.445 177.300 0.110 0.000 1.142 150 P CA 1.495 64.668 63.100 0.123 0.000 0.788 150 P CB 0.276 32.010 31.700 0.058 0.000 0.767 151 E N -0.661 119.604 120.200 0.109 0.000 2.347 151 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 151 E C -0.061 176.472 176.600 -0.112 0.000 1.008 151 E CA 0.459 56.840 56.400 -0.032 0.000 0.852 151 E CB -0.664 28.973 29.700 -0.106 0.000 0.783 151 E HN 0.297 nan 8.360 nan 0.000 0.505 152 Y N 0.237 120.598 120.300 0.102 0.000 2.387 152 Y HA 0.506 5.056 4.550 -0.001 0.000 0.336 152 Y C 0.385 176.338 175.900 0.089 0.000 1.067 152 Y CA -0.822 57.333 58.100 0.091 0.000 1.114 152 Y CB 1.504 40.026 38.460 0.104 0.000 1.208 152 Y HN -0.168 nan 8.280 nan 0.000 0.458 153 I N 2.306 123.037 120.570 0.269 0.000 2.509 153 I HA 0.337 4.507 4.170 -0.000 0.000 0.293 153 I C -0.834 175.402 176.117 0.198 0.000 1.020 153 I CA -0.687 60.719 61.300 0.177 0.000 1.088 153 I CB 1.568 39.630 38.000 0.104 0.000 1.267 153 I HN 0.528 nan 8.210 nan 0.000 0.430 154 C N 4.637 124.039 119.300 0.169 0.000 2.539 154 C HA 0.265 4.725 4.460 -0.000 0.000 0.392 154 C C 0.403 175.516 174.990 0.205 0.000 1.269 154 C CA -0.418 58.715 59.018 0.193 0.000 2.250 154 C CB 0.104 27.945 27.740 0.170 0.000 2.584 154 C HN 0.538 nan 8.230 nan 0.000 0.589 155 F N 3.680 123.711 119.950 0.134 0.000 2.563 155 F HA 0.233 4.760 4.527 -0.001 0.000 0.363 155 F C -1.710 174.193 175.800 0.171 0.000 1.123 155 F CA -1.122 56.962 58.000 0.140 0.000 1.307 155 F CB 0.233 39.309 39.000 0.127 0.000 1.115 155 F HN 0.451 nan 8.300 nan 0.000 0.592 156 P HA 0.004 nan 4.420 nan 0.000 0.264 156 P C -0.789 176.708 177.300 0.329 0.000 1.183 156 P CA 0.112 63.223 63.100 0.019 0.000 0.763 156 P CB 0.287 31.922 31.700 -0.109 0.000 0.807 157 T N 1.390 116.083 114.554 0.231 0.000 2.868 157 T HA 0.209 4.559 4.350 -0.000 0.000 0.292 157 T C -1.486 173.256 174.700 0.070 0.000 1.028 157 T CA -1.592 60.615 62.100 0.178 0.000 1.059 157 T CB 0.461 69.373 68.868 0.074 0.000 0.991 157 T HN 0.259 nan 8.240 nan 0.000 0.531 158 P HA -0.089 nan 4.420 nan 0.000 0.222 158 P C 1.097 178.258 177.300 -0.231 0.000 1.147 158 P CA 0.948 63.677 63.100 -0.618 0.000 0.790 158 P CB 0.202 31.246 31.700 -1.092 0.000 0.780 159 Q N -0.408 119.310 119.800 -0.136 0.000 2.079 159 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 159 Q C 2.497 178.473 176.000 -0.041 0.000 0.974 159 Q CA 1.413 57.170 55.803 -0.076 0.000 0.840 159 Q CB -0.478 28.233 28.738 -0.045 0.000 0.898 159 Q HN 0.114 nan 8.270 nan 0.000 0.430 160 R N 0.023 120.519 120.500 -0.007 0.000 2.075 160 R HA 0.005 4.345 4.340 -0.000 0.000 0.232 160 R C 2.184 178.426 176.300 -0.097 0.000 1.126 160 R CA 1.002 57.113 56.100 0.018 0.000 0.963 160 R CB -0.685 29.678 30.300 0.105 0.000 0.858 160 R HN 0.321 nan 8.270 nan 0.000 0.435 161 L N 0.123 121.284 121.223 -0.104 0.000 2.217 161 L HA -0.006 4.333 4.340 -0.000 0.000 0.211 161 L C 2.407 179.201 176.870 -0.126 0.000 1.107 161 L CA 0.862 55.587 54.840 -0.192 0.000 0.783 161 L CB -0.466 41.608 42.059 0.026 0.000 0.919 161 L HN 0.124 nan 8.230 nan 0.000 0.442 162 A N -0.021 122.753 122.820 -0.077 0.000 2.015 162 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 162 A C 2.301 179.846 177.584 -0.065 0.000 1.163 162 A CA 1.457 53.452 52.037 -0.069 0.000 0.646 162 A CB -0.349 18.600 19.000 -0.084 0.000 0.806 162 A HN 0.367 nan 8.150 nan 0.000 0.448 163 A N -0.797 121.983 122.820 -0.065 0.000 2.238 163 A HA 0.626 4.946 4.320 -0.000 0.000 0.210 163 A C 1.273 178.837 177.584 -0.033 0.000 1.179 163 A CA 0.609 52.624 52.037 -0.036 0.000 0.827 163 A CB -0.661 18.332 19.000 -0.011 0.000 0.856 163 A HN 0.861 nan 8.150 nan 0.000 0.488 164 A N 0.482 123.239 122.820 -0.106 0.000 2.445 164 A HA 0.379 4.698 4.320 -0.000 0.000 0.242 164 A C -0.110 177.458 177.584 -0.028 0.000 1.075 164 A CA -0.140 51.828 52.037 -0.114 0.000 0.777 164 A CB 0.026 18.752 19.000 -0.456 0.000 1.013 164 A HN 0.292 nan 8.150 nan 0.000 0.493 165 D N 2.088 122.514 120.400 0.045 0.000 2.343 165 D HA 0.271 4.911 4.640 -0.000 0.000 0.255 165 D C -1.667 174.655 176.300 0.037 0.000 1.187 165 D CA -1.828 52.199 54.000 0.044 0.000 0.875 165 D CB 1.107 41.946 40.800 0.065 0.000 1.136 165 D HN 0.111 nan 8.370 nan 0.000 0.469 166 P HA -0.159 nan 4.420 nan 0.000 0.217 166 P C 1.182 178.501 177.300 0.031 0.000 1.148 166 P CA 1.053 64.165 63.100 0.019 0.000 0.828 166 P CB 0.300 32.009 31.700 0.014 0.000 0.783 167 Q N -0.972 118.847 119.800 0.033 0.000 2.167 167 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 167 Q C 2.158 178.185 176.000 0.046 0.000 0.970 167 Q CA 1.626 57.449 55.803 0.033 0.000 0.855 167 Q CB -0.962 27.792 28.738 0.026 0.000 0.911 167 Q HN 0.215 nan 8.270 nan 0.000 0.438 168 A N 0.819 123.681 122.820 0.070 0.000 1.855 168 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 168 A C 2.263 179.916 177.584 0.115 0.000 1.191 168 A CA 0.929 53.025 52.037 0.099 0.000 0.613 168 A CB -0.736 18.363 19.000 0.165 0.000 0.829 168 A HN 0.289 nan 8.150 nan 0.000 0.442 169 L N -0.289 121.011 121.223 0.128 0.000 2.012 169 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 169 L C 2.668 179.579 176.870 0.067 0.000 1.073 169 L CA 2.027 56.935 54.840 0.114 0.000 0.748 169 L CB -0.429 41.666 42.059 0.061 0.000 0.891 169 L HN 0.507 nan 8.230 nan 0.000 0.431 170 K N 0.594 121.022 120.400 0.047 0.000 2.063 170 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 170 K C 2.038 178.653 176.600 0.025 0.000 1.048 170 K CA 1.598 57.903 56.287 0.030 0.000 0.928 170 K CB -0.153 32.360 32.500 0.022 0.000 0.713 170 K HN 0.283 nan 8.250 nan 0.000 0.442 171 A N 1.207 124.044 122.820 0.029 0.000 2.070 171 A HA -0.061 4.259 4.320 -0.000 0.000 0.220 171 A C 1.980 179.574 177.584 0.016 0.000 1.159 171 A CA 0.975 53.023 52.037 0.019 0.000 0.656 171 A CB -0.408 18.603 19.000 0.019 0.000 0.800 171 A HN 0.360 nan 8.150 nan 0.000 0.453 172 L N -1.606 119.634 121.223 0.028 0.000 2.478 172 L HA 0.137 4.477 4.340 -0.000 0.000 0.223 172 L C 1.369 178.247 176.870 0.012 0.000 1.140 172 L CA 0.713 55.566 54.840 0.022 0.000 0.842 172 L CB -0.159 41.926 42.059 0.042 0.000 0.953 172 L HN 0.588 nan 8.230 nan 0.000 0.452 173 G N 0.819 109.625 108.800 0.011 0.000 2.321 173 G HA2 -0.054 3.905 3.960 -0.000 0.000 0.177 173 G HA3 -0.054 3.905 3.960 -0.000 0.000 0.177 173 G C -0.306 174.593 174.900 -0.001 0.000 1.072 173 G CA -0.073 45.027 45.100 0.000 0.000 0.768 173 G HN 0.188 nan 8.290 nan 0.000 0.481 174 M N -2.241 117.362 119.600 0.005 0.000 2.578 174 M HA 0.769 5.249 4.480 -0.000 0.000 0.276 174 M C -3.307 172.996 176.300 0.004 0.000 1.245 174 M CA -2.164 53.137 55.300 0.003 0.000 0.871 174 M CB 1.447 34.056 32.600 0.015 0.000 1.722 174 M HN -0.104 nan 8.290 nan 0.000 0.473 175 P HA 0.144 nan 4.420 nan 0.000 0.272 175 P C 0.498 177.803 177.300 0.008 0.000 1.223 175 P CA -0.556 62.544 63.100 0.001 0.000 0.784 175 P CB 0.676 32.374 31.700 -0.003 0.000 0.923 176 L N 3.697 124.925 121.223 0.008 0.000 2.043 176 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 176 L C 2.098 178.975 176.870 0.012 0.000 1.075 176 L CA 2.012 56.858 54.840 0.011 0.000 0.752 176 L CB -0.889 41.175 42.059 0.008 0.000 0.891 176 L HN 0.337 nan 8.230 nan 0.000 0.432 177 K N -0.871 119.535 120.400 0.010 0.000 2.103 177 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 177 K C 2.280 178.891 176.600 0.018 0.000 1.048 177 K CA 1.582 57.876 56.287 0.010 0.000 0.930 177 K CB -0.085 32.420 32.500 0.008 0.000 0.716 177 K HN 0.351 nan 8.250 nan 0.000 0.444 178 R N -0.357 120.156 120.500 0.021 0.000 2.090 178 R HA -0.026 4.314 4.340 -0.000 0.000 0.228 178 R C 2.375 178.696 176.300 0.034 0.000 1.110 178 R CA 0.990 57.108 56.100 0.031 0.000 0.973 178 R CB -0.204 30.113 30.300 0.029 0.000 0.869 178 R HN 0.226 nan 8.270 nan 0.000 0.440 179 A N 1.495 124.331 122.820 0.027 0.000 1.877 179 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 179 A C 1.862 179.462 177.584 0.026 0.000 1.186 179 A CA 1.438 53.490 52.037 0.025 0.000 0.620 179 A CB -0.366 18.647 19.000 0.023 0.000 0.822 179 A HN 0.314 nan 8.150 nan 0.000 0.443 180 E N -0.230 119.985 120.200 0.025 0.000 2.153 180 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 180 E C 2.228 178.860 176.600 0.053 0.000 0.988 180 E CA 0.903 57.320 56.400 0.029 0.000 0.811 180 E CB -0.282 29.428 29.700 0.016 0.000 0.746 180 E HN 0.636 nan 8.360 nan 0.000 0.466 181 A N 1.168 124.019 122.820 0.052 0.000 1.930 181 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 181 A C 2.175 179.830 177.584 0.119 0.000 1.175 181 A CA 0.825 52.910 52.037 0.080 0.000 0.627 181 A CB -0.475 18.564 19.000 0.065 0.000 0.815 181 A HN 0.115 nan 8.150 nan 0.000 0.443 182 L N -0.586 120.688 121.223 0.084 0.000 2.046 182 L HA -0.174 4.165 4.340 -0.000 0.000 0.208 182 L C 2.476 179.415 176.870 0.115 0.000 1.077 182 L CA 1.308 56.202 54.840 0.089 0.000 0.747 182 L CB -0.611 41.478 42.059 0.049 0.000 0.896 182 L HN 0.375 nan 8.230 nan 0.000 0.432 183 I N -0.803 119.809 120.570 0.071 0.000 2.226 183 I HA -0.328 3.842 4.170 -0.000 0.000 0.245 183 I C 2.598 178.748 176.117 0.054 0.000 1.100 183 I CA 1.397 62.722 61.300 0.043 0.000 1.374 183 I CB -0.426 37.581 38.000 0.010 0.000 1.057 183 I HN 0.289 nan 8.210 nan 0.000 0.413 184 H N 0.884 119.943 119.070 -0.017 0.000 2.353 184 H HA -0.189 4.367 4.556 -0.000 0.000 0.300 184 H C 2.036 177.335 175.328 -0.048 0.000 1.090 184 H CA 1.602 57.603 56.048 -0.079 0.000 1.327 184 H CB 0.052 29.742 29.762 -0.119 0.000 1.383 184 H HN 0.186 nan 8.280 nan 0.000 0.508 185 L N -0.015 121.313 121.223 0.176 0.000 2.141 185 L HA -0.013 4.327 4.340 -0.000 0.000 0.209 185 L C 2.429 179.451 176.870 0.254 0.000 1.094 185 L CA 1.524 56.507 54.840 0.239 0.000 0.763 185 L CB -0.717 41.484 42.059 0.238 0.000 0.908 185 L HN 0.411 nan 8.230 nan 0.000 0.437 186 A N -0.318 122.648 122.820 0.243 0.000 1.873 186 A HA -0.243 4.076 4.320 -0.000 0.000 0.215 186 A C 2.075 179.583 177.584 -0.127 0.000 1.186 186 A CA 2.115 54.204 52.037 0.086 0.000 0.616 186 A CB -0.929 18.122 19.000 0.086 0.000 0.823 186 A HN 0.620 nan 8.150 nan 0.000 0.442 187 N N 0.026 118.647 118.700 -0.131 0.000 2.166 187 N HA -0.031 4.709 4.740 -0.000 0.000 0.186 187 N C 1.856 177.256 175.510 -0.183 0.000 1.019 187 N CA 1.136 54.078 53.050 -0.180 0.000 0.856 187 N CB -0.240 38.109 38.487 -0.229 0.000 0.993 187 N HN 0.500 nan 8.380 nan 0.000 0.426 188 A N 0.963 123.669 122.820 -0.189 0.000 1.902 188 A HA -0.006 4.313 4.320 -0.000 0.000 0.217 188 A C 2.291 179.876 177.584 0.001 0.000 1.181 188 A CA 1.677 53.664 52.037 -0.083 0.000 0.623 188 A CB -0.935 18.099 19.000 0.057 0.000 0.818 188 A HN 0.332 nan 8.150 nan 0.000 0.443 189 A N -0.364 122.450 122.820 -0.011 0.000 1.972 189 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 189 A C 2.155 179.681 177.584 -0.097 0.000 1.169 189 A CA 1.435 53.447 52.037 -0.043 0.000 0.635 189 A CB -0.542 18.328 19.000 -0.216 0.000 0.810 189 A HN 0.480 nan 8.150 nan 0.000 0.446 190 L N -0.242 120.898 121.223 -0.139 0.000 2.056 190 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 190 L C 2.348 179.179 176.870 -0.064 0.000 1.078 190 L CA 1.687 56.460 54.840 -0.113 0.000 0.749 190 L CB -0.540 41.445 42.059 -0.123 0.000 0.901 190 L HN 0.674 nan 8.230 nan 0.000 0.433 191 E N -0.060 120.106 120.200 -0.056 0.000 2.465 191 E HA 0.120 4.470 4.350 -0.000 0.000 0.191 191 E C 1.184 177.783 176.600 -0.002 0.000 1.053 191 E CA 0.510 56.892 56.400 -0.031 0.000 0.869 191 E CB 0.224 29.899 29.700 -0.042 0.000 0.977 191 E HN 0.368 nan 8.360 nan 0.000 0.483 192 G N 1.918 110.725 108.800 0.012 0.000 2.153 192 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.252 192 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.252 192 G C 1.007 175.953 174.900 0.077 0.000 0.994 192 G CA 0.889 46.016 45.100 0.044 0.000 0.698 192 G HN 0.498 nan 8.290 nan 0.000 0.521 193 T N -2.508 112.102 114.554 0.095 0.000 3.088 193 T HA 0.418 4.768 4.350 -0.000 0.000 0.259 193 T C 1.027 175.868 174.700 0.235 0.000 1.122 193 T CA 0.839 63.031 62.100 0.154 0.000 1.095 193 T CB 0.435 69.402 68.868 0.165 0.000 0.930 193 T HN 0.878 nan 8.240 nan 0.000 0.508 194 L N 3.225 124.589 121.223 0.236 0.000 2.261 194 L HA 0.491 4.831 4.340 -0.000 0.000 0.289 194 L C -2.790 174.274 176.870 0.325 0.000 1.059 194 L CA -2.615 52.405 54.840 0.301 0.000 0.816 194 L CB 0.666 42.897 42.059 0.286 0.000 1.191 194 L HN -0.159 nan 8.230 nan 0.000 0.431 195 P HA 0.060 nan 4.420 nan 0.000 0.261 195 P C 0.315 177.904 177.300 0.482 0.000 1.203 195 P CA 0.192 63.471 63.100 0.298 0.000 0.767 195 P CB 0.431 32.197 31.700 0.110 0.000 0.785 196 M N 0.822 120.587 119.600 0.274 0.000 2.541 196 M HA 0.066 4.546 4.480 -0.000 0.000 0.252 196 M C 0.889 177.313 176.300 0.206 0.000 1.125 196 M CA 0.897 56.365 55.300 0.280 0.000 1.091 196 M CB -0.598 32.112 32.600 0.183 0.000 1.420 196 M HN 0.247 nan 8.290 nan 0.000 0.486 197 T N 0.025 114.618 114.554 0.065 0.000 2.906 197 T HA 0.518 4.867 4.350 -0.000 0.000 0.295 197 T C -0.669 173.817 174.700 -0.356 0.000 1.061 197 T CA -0.704 61.367 62.100 -0.047 0.000 1.000 197 T CB 1.788 70.624 68.868 -0.053 0.000 1.103 197 T HN 0.156 nan 8.240 nan 0.000 0.486 198 I N 6.151 126.512 120.570 -0.349 0.000 2.752 198 I HA 0.206 4.376 4.170 -0.000 0.000 0.286 198 I C -1.643 174.135 176.117 -0.565 0.000 1.180 198 I CA -1.322 59.621 61.300 -0.595 0.000 1.404 198 I CB 0.765 38.643 38.000 -0.202 0.000 1.389 198 I HN 0.500 nan 8.210 nan 0.000 0.549 199 P HA 0.110 nan 4.420 nan 0.000 0.274 199 P C 0.532 177.645 177.300 -0.312 0.000 1.237 199 P CA -0.324 62.478 63.100 -0.497 0.000 0.793 199 P CB 0.841 32.195 31.700 -0.578 0.000 0.977 200 G N 0.337 109.017 108.800 -0.201 0.000 2.470 200 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.220 200 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.220 200 G C 0.419 175.249 174.900 -0.117 0.000 1.121 200 G CA 0.554 45.574 45.100 -0.133 0.000 0.766 200 G HN 0.590 nan 8.290 nan 0.000 0.553 201 D N 0.045 120.365 120.400 -0.133 0.000 2.375 201 D HA 0.312 4.952 4.640 -0.000 0.000 0.259 201 D C 1.357 177.599 176.300 -0.097 0.000 1.235 201 D CA -0.437 53.508 54.000 -0.091 0.000 0.924 201 D CB 1.677 42.439 40.800 -0.063 0.000 1.143 201 D HN -0.086 nan 8.370 nan 0.000 0.529 202 V N 3.264 123.134 119.914 -0.072 0.000 2.255 202 V HA -0.202 3.917 4.120 -0.000 0.000 0.247 202 V C 2.360 178.511 176.094 0.096 0.000 1.051 202 V CA 1.377 63.685 62.300 0.012 0.000 1.018 202 V CB -0.166 31.697 31.823 0.066 0.000 0.641 202 V HN 0.519 nan 8.190 nan 0.000 0.445 203 E N -0.202 120.028 120.200 0.049 0.000 2.085 203 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 203 E C 2.224 178.855 176.600 0.052 0.000 0.994 203 E CA 1.593 58.023 56.400 0.051 0.000 0.801 203 E CB -0.251 29.462 29.700 0.022 0.000 0.743 203 E HN 0.606 nan 8.360 nan 0.000 0.453 204 Q N 0.467 120.285 119.800 0.029 0.000 2.079 204 Q HA -0.029 4.311 4.340 -0.000 0.000 0.200 204 Q C 1.889 177.917 176.000 0.046 0.000 0.974 204 Q CA 1.791 57.608 55.803 0.024 0.000 0.840 204 Q CB -0.337 28.400 28.738 -0.001 0.000 0.898 204 Q HN 0.226 nan 8.270 nan 0.000 0.430 205 A N -0.357 122.500 122.820 0.062 0.000 1.968 205 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 205 A C 2.050 179.783 177.584 0.249 0.000 1.169 205 A CA 1.366 53.485 52.037 0.136 0.000 0.638 205 A CB -0.423 18.591 19.000 0.024 0.000 0.812 205 A HN 0.458 nan 8.150 nan 0.000 0.446 206 M N -0.733 119.011 119.600 0.241 0.000 2.175 206 M HA -0.121 4.359 4.480 -0.000 0.000 0.264 206 M C 2.070 178.399 176.300 0.049 0.000 1.063 206 M CA 1.363 56.749 55.300 0.144 0.000 1.119 206 M CB -0.318 32.349 32.600 0.112 0.000 1.377 206 M HN 0.334 nan 8.290 nan 0.000 0.415 207 K N -0.221 120.209 120.400 0.051 0.000 2.032 207 K HA -0.131 4.188 4.320 -0.000 0.000 0.209 207 K C 1.940 178.549 176.600 0.014 0.000 1.048 207 K CA 1.900 58.205 56.287 0.031 0.000 0.927 207 K CB -0.376 32.145 32.500 0.035 0.000 0.712 207 K HN 0.313 nan 8.250 nan 0.000 0.441 208 T N 2.108 116.670 114.554 0.013 0.000 2.684 208 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 208 T C 1.853 176.446 174.700 -0.179 0.000 1.036 208 T CA 0.998 63.095 62.100 -0.005 0.000 1.148 208 T CB -0.208 68.676 68.868 0.026 0.000 0.863 208 T HN 0.132 nan 8.240 nan 0.000 0.436 209 L N 0.739 121.790 121.223 -0.287 0.000 2.042 209 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 209 L C 2.811 179.477 176.870 -0.339 0.000 1.076 209 L CA 1.492 55.982 54.840 -0.583 0.000 0.749 209 L CB -0.453 41.407 42.059 -0.331 0.000 0.893 209 L HN 0.379 nan 8.230 nan 0.000 0.432 210 Q N -1.342 118.388 119.800 -0.117 0.000 2.364 210 Q HA -0.131 4.209 4.340 -0.000 0.000 0.207 210 Q C 1.724 177.749 176.000 0.042 0.000 0.970 210 Q CA 1.399 57.191 55.803 -0.017 0.000 0.888 210 Q CB 0.012 28.755 28.738 0.009 0.000 0.951 210 Q HN 0.454 nan 8.270 nan 0.000 0.469 211 T N 0.376 114.974 114.554 0.074 0.000 3.085 211 T HA 0.016 4.366 4.350 -0.000 0.000 0.263 211 T C 0.026 174.886 174.700 0.267 0.000 1.127 211 T CA 0.201 62.392 62.100 0.151 0.000 1.103 211 T CB -0.014 68.953 68.868 0.165 0.000 0.921 211 T HN 0.007 nan 8.240 nan 0.000 0.510 212 F N 3.111 123.033 119.950 -0.046 0.000 2.429 212 F HA 0.307 4.834 4.527 -0.000 0.000 0.348 212 F C -1.865 173.802 175.800 -0.221 0.000 1.109 212 F CA -3.696 54.194 58.000 -0.183 0.000 1.232 212 F CB 0.151 39.109 39.000 -0.070 0.000 1.157 212 F HN -0.093 nan 8.300 nan 0.000 0.564 213 P HA 0.161 nan 4.420 nan 0.000 0.271 213 P C 0.532 177.804 177.300 -0.048 0.000 1.233 213 P CA 0.524 63.544 63.100 -0.133 0.000 0.764 213 P CB 0.883 32.458 31.700 -0.207 0.000 0.825 214 G N 3.404 112.205 108.800 0.002 0.000 2.176 214 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.253 214 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.253 214 G C 0.059 174.993 174.900 0.056 0.000 0.979 214 G CA -0.432 44.685 45.100 0.029 0.000 0.641 214 G HN 0.510 nan 8.290 nan 0.000 0.530 215 I N 2.433 123.041 120.570 0.064 0.000 2.347 215 I HA 0.481 4.650 4.170 -0.000 0.000 0.283 215 I C 1.320 177.473 176.117 0.060 0.000 1.058 215 I CA -0.381 60.956 61.300 0.062 0.000 1.202 215 I CB 0.117 38.139 38.000 0.037 0.000 1.386 215 I HN 0.138 nan 8.210 nan 0.000 0.475 216 G N 5.072 113.925 108.800 0.089 0.000 2.508 216 G HA2 0.227 4.187 3.960 -0.000 0.000 0.278 216 G HA3 0.227 4.187 3.960 -0.000 0.000 0.278 216 G C 0.950 175.913 174.900 0.104 0.000 1.389 216 G CA -0.333 44.825 45.100 0.097 0.000 1.050 216 G HN 0.580 nan 8.290 nan 0.000 0.522 217 R N -1.538 119.032 120.500 0.118 0.000 2.073 217 R HA -0.103 4.236 4.340 -0.000 0.000 0.234 217 R C 2.221 178.607 176.300 0.144 0.000 1.134 217 R CA 1.720 57.886 56.100 0.111 0.000 0.952 217 R CB -0.395 29.971 30.300 0.109 0.000 0.850 217 R HN 0.663 nan 8.270 nan 0.000 0.433 218 W N 1.098 122.422 121.300 0.041 0.000 2.335 218 W HA -0.165 4.494 4.660 -0.000 0.000 0.311 218 W C 1.877 178.447 176.519 0.085 0.000 1.213 218 W CA 2.197 59.575 57.345 0.055 0.000 1.274 218 W CB -0.473 29.012 29.460 0.041 0.000 1.148 218 W HN 0.010 nan 8.180 nan 0.000 0.498 219 T N 0.589 115.282 114.554 0.232 0.000 2.746 219 T HA -0.201 4.148 4.350 -0.000 0.000 0.267 219 T C 1.942 176.597 174.700 -0.076 0.000 1.039 219 T CA 1.978 64.111 62.100 0.056 0.000 1.142 219 T CB -0.941 68.040 68.868 0.187 0.000 0.866 219 T HN 0.269 nan 8.240 nan 0.000 0.444 220 A N 2.109 124.901 122.820 -0.047 0.000 1.902 220 A HA -0.156 4.163 4.320 -0.000 0.000 0.217 220 A C 2.139 179.647 177.584 -0.127 0.000 1.181 220 A CA 1.883 53.875 52.037 -0.076 0.000 0.623 220 A CB -0.843 18.131 19.000 -0.044 0.000 0.818 220 A HN 0.640 nan 8.150 nan 0.000 0.443 221 N N -1.936 116.674 118.700 -0.150 0.000 2.080 221 N HA -0.177 4.563 4.740 -0.000 0.000 0.189 221 N C 1.809 177.142 175.510 -0.296 0.000 1.036 221 N CA 1.538 54.475 53.050 -0.187 0.000 0.846 221 N CB -0.352 38.041 38.487 -0.157 0.000 1.015 221 N HN 0.574 nan 8.380 nan 0.000 0.423 222 Y N 0.936 120.872 120.300 -0.606 0.000 2.224 222 Y HA -0.213 4.337 4.550 -0.000 0.000 0.289 222 Y C 2.080 177.721 175.900 -0.430 0.000 1.146 222 Y CA 1.195 58.902 58.100 -0.655 0.000 1.182 222 Y CB -0.394 37.330 38.460 -1.226 0.000 0.983 222 Y HN 0.055 nan 8.280 nan 0.000 0.524 223 F N 0.388 120.031 119.950 -0.512 0.000 2.113 223 F HA -0.092 4.435 4.527 -0.000 0.000 0.297 223 F C 2.327 177.672 175.800 -0.758 0.000 1.103 223 F CA 1.545 59.186 58.000 -0.599 0.000 1.248 223 F CB -1.023 37.658 39.000 -0.531 0.000 0.999 223 F HN 0.037 nan 8.300 nan 0.000 0.475 224 A N 0.852 123.168 122.820 -0.839 0.000 1.883 224 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 224 A C 2.357 179.642 177.584 -0.499 0.000 1.186 224 A CA 1.891 53.459 52.037 -0.782 0.000 0.624 224 A CB -1.376 17.472 19.000 -0.253 0.000 0.822 224 A HN 0.590 nan 8.150 nan 0.000 0.444 225 L N -1.091 119.858 121.223 -0.457 0.000 1.994 225 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 225 L C 2.779 179.366 176.870 -0.472 0.000 1.071 225 L CA 1.797 56.396 54.840 -0.402 0.000 0.745 225 L CB -0.197 41.628 42.059 -0.389 0.000 0.892 225 L HN 0.352 nan 8.230 nan 0.000 0.431 226 R N -1.192 118.923 120.500 -0.641 0.000 2.128 226 R HA 0.068 4.408 4.340 -0.000 0.000 0.211 226 R C 2.155 178.134 176.300 -0.536 0.000 1.067 226 R CA 0.804 56.563 56.100 -0.568 0.000 1.010 226 R CB -0.496 29.408 30.300 -0.659 0.000 0.922 226 R HN 0.461 nan 8.270 nan 0.000 0.457 227 G N 0.059 108.376 108.800 -0.805 0.000 2.421 227 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 227 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 227 G C 0.612 175.146 174.900 -0.610 0.000 1.143 227 G CA 0.281 44.831 45.100 -0.917 0.000 0.784 227 G HN 0.278 nan 8.290 nan 0.000 0.541 228 W N -0.669 120.262 121.300 -0.615 0.000 2.998 228 W HA 0.349 5.008 4.660 -0.001 0.000 0.336 228 W C 0.732 177.083 176.519 -0.280 0.000 1.112 228 W CA -0.569 56.546 57.345 -0.384 0.000 1.682 228 W CB -0.116 29.136 29.460 -0.347 0.000 1.065 228 W HN 0.250 nan 8.180 nan 0.000 0.570 229 Q N -0.579 119.144 119.800 -0.130 0.000 2.475 229 Q HA -0.161 4.178 4.340 -0.000 0.000 0.280 229 Q C 0.279 176.227 176.000 -0.087 0.000 1.234 229 Q CA 0.993 56.707 55.803 -0.148 0.000 0.873 229 Q CB -2.161 26.508 28.738 -0.115 0.000 1.256 229 Q HN 0.145 nan 8.270 nan 0.000 0.475 230 A N 0.531 123.316 122.820 -0.058 0.000 2.492 230 A HA 0.242 4.562 4.320 -0.000 0.000 0.254 230 A C 0.989 178.536 177.584 -0.061 0.000 1.091 230 A CA -0.059 51.973 52.037 -0.008 0.000 0.768 230 A CB 0.449 19.476 19.000 0.045 0.000 1.028 230 A HN 0.168 nan 8.150 nan 0.000 0.498 231 K N 1.269 121.676 120.400 0.011 0.000 2.400 231 K HA 0.015 4.334 4.320 -0.000 0.000 0.194 231 K C -0.150 176.513 176.600 0.105 0.000 1.033 231 K CA 0.633 56.962 56.287 0.071 0.000 1.021 231 K CB 0.228 32.960 32.500 0.388 0.000 0.808 231 K HN 0.721 nan 8.250 nan 0.000 0.505 232 D N 0.778 121.198 120.400 0.032 0.000 3.008 232 D HA 0.103 4.743 4.640 -0.000 0.000 0.312 232 D C -1.316 175.008 176.300 0.039 0.000 1.361 232 D CA -0.200 53.817 54.000 0.028 0.000 0.858 232 D CB 0.234 41.001 40.800 -0.055 0.000 1.098 232 D HN -0.304 nan 8.370 nan 0.000 0.482 233 V N 2.020 121.949 119.914 0.026 0.000 2.409 233 V HA 0.454 4.574 4.120 -0.000 0.000 0.291 233 V C -0.291 175.837 176.094 0.057 0.000 1.020 233 V CA -0.906 61.405 62.300 0.018 0.000 0.848 233 V CB 1.271 33.051 31.823 -0.071 0.000 0.990 233 V HN 0.076 nan 8.190 nan 0.000 0.430 234 F N 4.862 124.782 119.950 -0.052 0.000 2.497 234 F HA 0.701 5.228 4.527 -0.000 0.000 0.331 234 F C -0.095 175.665 175.800 -0.067 0.000 1.060 234 F CA -1.009 56.958 58.000 -0.055 0.000 0.989 234 F CB 1.770 40.785 39.000 0.026 0.000 1.245 234 F HN 0.267 nan 8.300 nan 0.000 0.486 235 L N 5.234 126.172 121.223 -0.474 0.000 2.502 235 L HA 0.298 4.638 4.340 -0.000 0.000 0.247 235 L C -2.164 174.711 176.870 0.008 0.000 1.180 235 L CA -1.408 53.334 54.840 -0.164 0.000 0.956 235 L CB 0.940 42.904 42.059 -0.159 0.000 1.282 235 L HN 0.457 nan 8.230 nan 0.000 0.470 236 P HA -0.134 nan 4.420 nan 0.000 0.218 236 P C 0.642 178.025 177.300 0.137 0.000 1.149 236 P CA 1.168 64.365 63.100 0.161 0.000 0.817 236 P CB 0.278 32.060 31.700 0.137 0.000 0.785 237 D N -1.175 119.346 120.400 0.203 0.000 2.340 237 D HA -0.017 4.622 4.640 -0.000 0.000 0.220 237 D C 0.234 176.647 176.300 0.189 0.000 1.039 237 D CA 0.343 54.461 54.000 0.196 0.000 0.866 237 D CB -0.278 40.663 40.800 0.236 0.000 0.913 237 D HN 0.264 nan 8.370 nan 0.000 0.523 238 D N -0.270 120.305 120.400 0.292 0.000 2.424 238 D HA -0.115 4.525 4.640 -0.000 0.000 0.244 238 D C 1.110 177.517 176.300 0.177 0.000 1.134 238 D CA -0.114 54.053 54.000 0.277 0.000 0.881 238 D CB 0.776 41.895 40.800 0.532 0.000 1.191 238 D HN -0.095 nan 8.370 nan 0.000 0.445 239 Y N 3.430 123.706 120.300 -0.041 0.000 2.081 239 Y HA -0.193 4.357 4.550 -0.000 0.000 0.280 239 Y C 1.736 177.661 175.900 0.040 0.000 1.163 239 Y CA 1.539 59.613 58.100 -0.044 0.000 1.135 239 Y CB -0.245 38.130 38.460 -0.142 0.000 0.970 239 Y HN 0.554 nan 8.280 nan 0.000 0.498 240 L N -0.253 121.069 121.223 0.165 0.000 2.093 240 L HA -0.163 4.176 4.340 -0.000 0.000 0.208 240 L C 2.068 179.068 176.870 0.216 0.000 1.085 240 L CA 1.412 56.322 54.840 0.117 0.000 0.755 240 L CB -0.889 41.185 42.059 0.025 0.000 0.904 240 L HN 0.252 nan 8.230 nan 0.000 0.435 241 I N -0.211 120.561 120.570 0.336 0.000 2.286 241 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 241 I C 2.386 178.715 176.117 0.352 0.000 1.115 241 I CA 1.285 62.806 61.300 0.367 0.000 1.392 241 I CB -1.002 37.145 38.000 0.245 0.000 1.065 241 I HN 0.367 nan 8.210 nan 0.000 0.418 242 K N 0.093 120.589 120.400 0.160 0.000 2.147 242 K HA -0.216 4.104 4.320 -0.000 0.000 0.205 242 K C 2.062 178.715 176.600 0.088 0.000 1.049 242 K CA 1.079 57.421 56.287 0.091 0.000 0.936 242 K CB -0.121 32.340 32.500 -0.065 0.000 0.722 242 K HN 0.378 nan 8.250 nan 0.000 0.446 243 Q N 0.422 120.240 119.800 0.028 0.000 2.187 243 Q HA -0.078 4.262 4.340 -0.000 0.000 0.199 243 Q C 1.812 177.886 176.000 0.124 0.000 0.957 243 Q CA 0.762 56.579 55.803 0.024 0.000 0.857 243 Q CB 0.324 29.042 28.738 -0.032 0.000 0.929 243 Q HN 0.126 nan 8.270 nan 0.000 0.453 244 R N -0.506 120.136 120.500 0.237 0.000 2.148 244 R HA -0.031 4.309 4.340 -0.000 0.000 0.223 244 R C 0.089 176.498 176.300 0.183 0.000 1.088 244 R CA 0.680 56.947 56.100 0.278 0.000 0.985 244 R CB 0.084 30.608 30.300 0.372 0.000 0.880 244 R HN 0.135 nan 8.270 nan 0.000 0.451 245 F N 1.420 121.495 119.950 0.209 0.000 2.389 245 F HA 0.354 4.881 4.527 -0.000 0.000 0.327 245 F C -2.123 173.711 175.800 0.056 0.000 1.204 245 F CA -2.971 55.110 58.000 0.135 0.000 1.209 245 F CB 0.963 40.045 39.000 0.137 0.000 1.460 245 F HN -0.264 nan 8.300 nan 0.000 0.537 246 P HA 0.080 nan 4.420 nan 0.000 0.261 246 P C 0.979 178.322 177.300 0.072 0.000 1.183 246 P CA 1.136 64.279 63.100 0.072 0.000 0.761 246 P CB 0.625 32.339 31.700 0.022 0.000 0.785 247 G N 2.470 111.304 108.800 0.056 0.000 2.196 247 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.268 247 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.268 247 G C 0.169 175.107 174.900 0.063 0.000 0.975 247 G CA 0.029 45.158 45.100 0.048 0.000 0.648 247 G HN 0.462 nan 8.290 nan 0.000 0.538 248 M N 1.867 121.526 119.600 0.099 0.000 2.233 248 M HA 0.442 4.922 4.480 -0.000 0.000 0.355 248 M C 1.188 177.527 176.300 0.066 0.000 1.191 248 M CA 0.064 55.423 55.300 0.098 0.000 1.101 248 M CB 1.300 33.996 32.600 0.160 0.000 1.592 248 M HN 0.350 nan 8.290 nan 0.000 0.461 249 T N -0.275 114.306 114.554 0.046 0.000 2.849 249 T HA 0.297 4.647 4.350 -0.000 0.000 0.284 249 T C -2.168 172.544 174.700 0.020 0.000 1.004 249 T CA -1.605 60.515 62.100 0.033 0.000 1.021 249 T CB 0.658 69.544 68.868 0.030 0.000 1.013 249 T HN 0.372 nan 8.240 nan 0.000 0.527 250 P HA -0.100 nan 4.420 nan 0.000 0.216 250 P C 1.670 178.979 177.300 0.016 0.000 1.153 250 P CA 1.697 64.815 63.100 0.028 0.000 0.858 250 P CB -0.297 31.434 31.700 0.052 0.000 0.789 251 A N -0.587 122.245 122.820 0.019 0.000 1.902 251 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 251 A C 2.218 179.804 177.584 0.004 0.000 1.181 251 A CA 1.633 53.678 52.037 0.013 0.000 0.623 251 A CB -1.238 17.772 19.000 0.017 0.000 0.818 251 A HN 0.212 nan 8.150 nan 0.000 0.443 252 Q N -0.599 119.206 119.800 0.010 0.000 2.079 252 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 252 Q C 2.050 178.049 176.000 -0.001 0.000 0.974 252 Q CA 1.395 57.214 55.803 0.026 0.000 0.840 252 Q CB -0.283 28.487 28.738 0.054 0.000 0.898 252 Q HN 0.735 nan 8.270 nan 0.000 0.430 253 I N 0.391 120.901 120.570 -0.101 0.000 2.179 253 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 253 I C 2.656 178.636 176.117 -0.228 0.000 1.088 253 I CA 1.104 62.189 61.300 -0.357 0.000 1.357 253 I CB -0.296 37.430 38.000 -0.456 0.000 1.051 253 I HN 0.168 nan 8.210 nan 0.000 0.409 254 R N 1.025 121.471 120.500 -0.090 0.000 2.091 254 R HA -0.212 4.127 4.340 -0.000 0.000 0.238 254 R C 2.525 178.771 176.300 -0.091 0.000 1.136 254 R CA 1.579 57.645 56.100 -0.056 0.000 0.959 254 R CB -0.210 30.092 30.300 0.003 0.000 0.856 254 R HN 0.240 nan 8.270 nan 0.000 0.437 255 R N -0.743 119.722 120.500 -0.058 0.000 2.066 255 R HA -0.204 4.136 4.340 -0.000 0.000 0.232 255 R C 2.139 178.374 176.300 -0.108 0.000 1.131 255 R CA 1.796 57.856 56.100 -0.067 0.000 0.955 255 R CB -0.490 29.793 30.300 -0.029 0.000 0.851 255 R HN 0.296 nan 8.270 nan 0.000 0.432 256 Y N 0.693 120.884 120.300 -0.182 0.000 2.128 256 Y HA -0.209 4.340 4.550 -0.000 0.000 0.284 256 Y C 2.106 177.720 175.900 -0.477 0.000 1.154 256 Y CA 1.832 59.810 58.100 -0.203 0.000 1.149 256 Y CB -0.420 38.063 38.460 0.038 0.000 0.976 256 Y HN 0.207 nan 8.280 nan 0.000 0.505 257 A N 0.031 122.664 122.820 -0.313 0.000 2.125 257 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 257 A C 1.953 179.281 177.584 -0.427 0.000 1.156 257 A CA 1.611 53.300 52.037 -0.580 0.000 0.671 257 A CB -0.709 17.705 19.000 -0.975 0.000 0.794 257 A HN 0.678 nan 8.150 nan 0.000 0.459 258 E N -0.074 119.923 120.200 -0.340 0.000 2.209 258 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 258 E C 2.107 178.540 176.600 -0.279 0.000 0.993 258 E CA 1.238 57.497 56.400 -0.235 0.000 0.819 258 E CB -0.243 29.344 29.700 -0.188 0.000 0.745 258 E HN 0.851 nan 8.360 nan 0.000 0.477 259 R N 0.468 120.667 120.500 -0.501 0.000 2.200 259 R HA -0.130 4.209 4.340 -0.000 0.000 0.234 259 R C 1.142 177.234 176.300 -0.347 0.000 1.127 259 R CA 1.092 56.884 56.100 -0.513 0.000 0.989 259 R CB -0.250 29.583 30.300 -0.779 0.000 0.869 259 R HN 0.232 nan 8.270 nan 0.000 0.459 260 W N 2.375 123.649 121.300 -0.044 0.000 3.290 260 W HA 0.246 4.906 4.660 -0.000 0.000 0.287 260 W C 0.402 176.930 176.519 0.015 0.000 1.288 260 W CA -0.957 56.403 57.345 0.025 0.000 1.725 260 W CB -0.272 29.227 29.460 0.065 0.000 1.103 260 W HN 0.074 nan 8.180 nan 0.000 0.670 261 K N 3.425 123.878 120.400 0.088 0.000 2.436 261 K HA -0.044 4.275 4.320 -0.000 0.000 0.275 261 K C -1.248 175.268 176.600 -0.140 0.000 0.999 261 K CA -0.440 55.823 56.287 -0.040 0.000 0.980 261 K CB 1.162 33.611 32.500 -0.084 0.000 0.919 261 K HN -0.185 nan 8.250 nan 0.000 0.484 262 P HA 0.078 nan 4.420 nan 0.000 0.249 262 P C -1.036 175.847 177.300 -0.694 0.000 1.583 262 P CA -0.096 62.636 63.100 -0.613 0.000 0.988 262 P CB -0.216 30.997 31.700 -0.812 0.000 1.530 263 W N -0.107 121.283 121.300 0.150 0.000 2.145 263 W HA 0.441 5.101 4.660 -0.000 0.000 0.370 263 W C 1.525 178.168 176.519 0.207 0.000 0.850 263 W CA -0.700 56.767 57.345 0.204 0.000 2.615 263 W CB 0.253 29.838 29.460 0.209 0.000 1.376 263 W HN -0.160 nan 8.180 nan 0.000 0.654 264 R N -0.053 120.638 120.500 0.319 0.000 2.200 264 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 264 R C 1.930 178.386 176.300 0.260 0.000 1.127 264 R CA 1.507 57.821 56.100 0.357 0.000 0.989 264 R CB -0.053 30.444 30.300 0.329 0.000 0.869 264 R HN 0.096 nan 8.270 nan 0.000 0.459 265 S N -0.368 115.389 115.700 0.095 0.000 2.371 265 S HA -0.092 4.377 4.470 -0.000 0.000 0.224 265 S C 1.369 175.818 174.600 -0.252 0.000 1.029 265 S CA 0.977 59.084 58.200 -0.155 0.000 0.978 265 S CB -0.151 62.879 63.200 -0.284 0.000 0.833 265 S HN 0.326 nan 8.310 nan 0.000 0.466 266 Y N 1.730 122.010 120.300 -0.034 0.000 2.263 266 Y HA 0.047 4.597 4.550 -0.000 0.000 0.292 266 Y C 2.594 178.389 175.900 -0.175 0.000 1.130 266 Y CA 0.459 58.461 58.100 -0.165 0.000 1.179 266 Y CB -0.786 37.593 38.460 -0.134 0.000 0.998 266 Y HN 0.251 nan 8.280 nan 0.000 0.532 267 A N 0.060 122.918 122.820 0.063 0.000 1.908 267 A HA -0.208 4.111 4.320 -0.000 0.000 0.218 267 A C 2.221 179.692 177.584 -0.189 0.000 1.181 267 A CA 1.754 53.677 52.037 -0.189 0.000 0.627 267 A CB -1.151 17.678 19.000 -0.285 0.000 0.818 267 A HN 0.464 nan 8.150 nan 0.000 0.445 268 L N -0.195 120.948 121.223 -0.132 0.000 1.989 268 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 268 L C 2.338 178.921 176.870 -0.478 0.000 1.071 268 L CA 1.949 56.470 54.840 -0.532 0.000 0.749 268 L CB -0.416 41.150 42.059 -0.823 0.000 0.890 268 L HN 0.412 nan 8.230 nan 0.000 0.431 269 L N -1.162 119.886 121.223 -0.292 0.000 2.042 269 L HA -0.272 4.067 4.340 -0.000 0.000 0.210 269 L C 2.519 179.461 176.870 0.119 0.000 1.076 269 L CA 1.743 56.600 54.840 0.028 0.000 0.749 269 L CB -0.860 41.133 42.059 -0.111 0.000 0.893 269 L HN 0.422 nan 8.230 nan 0.000 0.432 270 H N -0.528 118.504 119.070 -0.065 0.000 2.353 270 H HA -0.138 4.417 4.556 -0.000 0.000 0.300 270 H C 2.362 177.645 175.328 -0.075 0.000 1.090 270 H CA 1.565 57.554 56.048 -0.098 0.000 1.327 270 H CB 0.062 29.687 29.762 -0.228 0.000 1.383 270 H HN 0.224 nan 8.280 nan 0.000 0.508 271 I N -0.553 119.946 120.570 -0.119 0.000 2.226 271 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 271 I C 1.840 178.007 176.117 0.084 0.000 1.100 271 I CA 0.679 61.827 61.300 -0.254 0.000 1.374 271 I CB -0.211 37.503 38.000 -0.477 0.000 1.057 271 I HN 0.418 nan 8.210 nan 0.000 0.413 272 W N 0.697 121.973 121.300 -0.040 0.000 2.338 272 W HA -0.197 4.463 4.660 -0.000 0.000 0.304 272 W C 1.813 178.179 176.519 -0.254 0.000 1.212 272 W CA 1.061 58.340 57.345 -0.110 0.000 1.264 272 W CB -0.887 28.544 29.460 -0.049 0.000 1.142 272 W HN 0.189 nan 8.180 nan 0.000 0.512 273 Y N -0.938 119.584 120.300 0.370 0.000 2.625 273 Y HA 0.198 4.748 4.550 -0.000 0.000 0.285 273 Y C 0.344 176.368 175.900 0.207 0.000 1.168 273 Y CA 0.387 58.668 58.100 0.301 0.000 1.250 273 Y CB -0.189 38.520 38.460 0.416 0.000 1.130 273 Y HN -0.396 nan 8.280 nan 0.000 0.526 274 T N 0.060 114.762 114.554 0.247 0.000 3.155 274 T HA 0.125 4.475 4.350 -0.000 0.000 0.384 274 T C 0.870 175.700 174.700 0.216 0.000 1.351 274 T CA -0.413 61.822 62.100 0.225 0.000 1.198 274 T CB 0.611 69.617 68.868 0.229 0.000 1.106 274 T HN 0.368 nan 8.240 nan 0.000 0.564 275 E N 2.210 122.511 120.200 0.168 0.000 2.114 275 E HA -0.140 4.209 4.350 -0.000 0.000 0.199 275 E C 1.994 178.671 176.600 0.128 0.000 1.008 275 E CA 1.147 57.624 56.400 0.128 0.000 0.810 275 E CB 0.031 29.791 29.700 0.099 0.000 0.739 275 E HN 0.650 nan 8.360 nan 0.000 0.456 276 G N 0.009 108.885 108.800 0.127 0.000 3.314 276 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.238 276 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.238 276 G C -0.542 174.409 174.900 0.086 0.000 1.184 276 G CA -0.684 44.467 45.100 0.086 0.000 0.806 276 G HN 0.101 nan 8.290 nan 0.000 0.536 277 W N 2.133 123.432 121.300 -0.002 0.000 2.190 277 W HA 0.479 5.139 4.660 -0.000 0.000 0.330 277 W C 0.428 176.898 176.519 -0.081 0.000 1.299 277 W CA -0.279 57.050 57.345 -0.026 0.000 1.215 277 W CB 0.640 30.093 29.460 -0.013 0.000 1.147 277 W HN 0.293 nan 8.180 nan 0.000 0.563 278 Q N 6.421 125.531 119.800 -1.149 0.000 2.391 278 Q HA 0.479 4.818 4.340 -0.000 0.000 0.279 278 Q C -2.814 172.163 176.000 -1.706 0.000 1.028 278 Q CA -2.095 53.058 55.803 -1.085 0.000 0.836 278 Q CB 2.393 30.832 28.738 -0.499 0.000 1.414 278 Q HN 0.218 nan 8.270 nan 0.000 0.397 279 P HA 0.110 nan 4.420 nan 0.000 0.272 279 P C -0.867 176.259 177.300 -0.290 0.000 1.230 279 P CA -0.028 62.569 63.100 -0.838 0.000 0.788 279 P CB 0.627 31.900 31.700 -0.711 0.000 0.949 280 D N 0.593 121.049 120.400 0.092 0.000 2.313 280 D HA 0.220 4.860 4.640 -0.000 0.000 0.247 280 D C 0.269 176.639 176.300 0.116 0.000 1.094 280 D CA 0.022 54.079 54.000 0.094 0.000 0.925 280 D CB 0.539 41.422 40.800 0.138 0.000 1.188 280 D HN 0.299 nan 8.370 nan 0.000 0.430 281 E N -0.090 120.135 120.200 0.043 0.000 2.283 281 E HA 0.665 5.015 4.350 -0.000 0.000 0.271 281 E C -0.659 175.959 176.600 0.029 0.000 1.031 281 E CA -0.845 55.577 56.400 0.037 0.000 0.868 281 E CB 1.612 31.317 29.700 0.007 0.000 1.094 281 E HN 0.436 nan 8.360 nan 0.000 0.401 282 A N 0.000 122.836 122.820 0.027 0.000 2.254 282 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 282 A CA 0.000 52.041 52.037 0.007 0.000 0.836 282 A CB 0.000 19.002 19.000 0.003 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486