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 2av9_1_D DATA FIRST_RESID 3 DATA SEQUENCE TAPRPLREQY LHFQPISTRW HDNDIYGHVN NVTYYAFFDT AVNTYLIERG DATA SEQUENCE GLDIQGGEVI GLVVSSSCDY FAPVAFPQRI EXGLRVARLG NSSVQYELAL DATA SEQUENCE FLEGQREACA AGRFVHVFVE RRSSRPVAIP QELRDALAAL QS 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.712 174.700 0.020 0.000 1.109 3 T CA 0.000 62.114 62.100 0.024 0.000 1.349 3 T CB 0.000 68.898 68.868 0.050 0.000 0.612 4 A N 3.544 126.353 122.820 -0.018 0.000 2.425 4 A HA 0.318 4.638 4.320 0.000 0.000 0.682 4 A C -2.306 175.093 177.584 -0.309 0.000 0.148 4 A CA -0.214 51.781 52.037 -0.071 0.000 0.059 4 A CB -1.364 17.711 19.000 0.126 0.000 3.953 4 A HN 1.160 nan 8.150 nan 0.000 0.545 5 P HA 0.088 nan 4.420 nan 0.000 0.259 5 P C -0.310 176.718 177.300 -0.453 0.000 1.163 5 P CA 0.669 63.627 63.100 -0.237 0.000 0.760 5 P CB 0.270 31.898 31.700 -0.120 0.000 0.762 6 R N 4.547 124.812 120.500 -0.390 0.000 2.246 6 R HA 0.351 4.691 4.340 0.000 0.000 0.332 6 R C -2.195 174.021 176.300 -0.140 0.000 0.974 6 R CA -1.892 53.919 56.100 -0.483 0.000 0.837 6 R CB 0.957 31.044 30.300 -0.355 0.000 1.145 6 R HN 0.366 nan 8.270 nan 0.000 0.467 7 P HA -0.001 nan 4.420 nan 0.000 0.267 7 P C -0.372 177.134 177.300 0.344 0.000 1.200 7 P CA 0.205 63.421 63.100 0.193 0.000 0.772 7 P CB 0.624 32.542 31.700 0.363 0.000 0.855 8 L N 1.905 123.352 121.223 0.372 0.000 2.358 8 L HA 0.441 4.781 4.340 0.000 0.000 0.268 8 L C 2.164 179.331 176.870 0.495 0.000 1.032 8 L CA -0.878 54.198 54.840 0.393 0.000 0.805 8 L CB 0.795 42.963 42.059 0.182 0.000 1.253 8 L HN 0.329 nan 8.230 nan 0.000 0.452 9 R N 0.490 121.084 120.500 0.156 0.000 2.119 9 R HA -0.206 4.134 4.340 0.000 0.000 0.246 9 R C 1.530 177.989 176.300 0.265 0.000 1.146 9 R CA 2.049 58.073 56.100 -0.127 0.000 0.962 9 R CB 0.060 30.101 30.300 -0.432 0.000 0.863 9 R HN 0.657 nan 8.270 nan 0.000 0.442 10 E N -0.023 120.262 120.200 0.142 0.000 2.409 10 E HA -0.167 4.183 4.350 0.000 0.000 0.198 10 E C 1.478 178.129 176.600 0.085 0.000 1.024 10 E CA 0.810 57.277 56.400 0.111 0.000 0.861 10 E CB 0.029 29.757 29.700 0.047 0.000 0.788 10 E HN 0.447 nan 8.360 nan 0.000 0.521 11 Q N -0.720 119.131 119.800 0.085 0.000 2.451 11 Q HA 0.043 4.383 4.340 0.000 0.000 0.206 11 Q C -0.484 175.238 176.000 -0.463 0.000 0.947 11 Q CA 0.366 56.065 55.803 -0.173 0.000 0.937 11 Q CB 0.299 28.904 28.738 -0.223 0.000 1.025 11 Q HN 0.322 nan 8.270 nan 0.000 0.511 12 Y N -2.038 118.277 120.300 0.025 0.000 2.429 12 Y HA 0.387 4.937 4.550 0.000 0.000 0.342 12 Y C 0.809 176.592 175.900 -0.195 0.000 1.004 12 Y CA -0.532 57.475 58.100 -0.155 0.000 1.075 12 Y CB 1.235 39.495 38.460 -0.335 0.000 1.214 12 Y HN -0.174 nan 8.280 nan 0.000 0.455 13 L N 0.829 121.999 121.223 -0.089 0.000 2.513 13 L HA 0.310 4.650 4.340 0.000 0.000 0.222 13 L C -0.251 176.622 176.870 0.005 0.000 1.096 13 L CA 1.190 56.013 54.840 -0.029 0.000 0.857 13 L CB -0.810 41.234 42.059 -0.024 0.000 1.026 13 L HN 0.865 nan 8.230 nan 0.000 0.469 14 H N -1.681 117.210 119.070 -0.298 0.000 2.947 14 H HA 0.650 5.206 4.556 0.000 0.000 0.354 14 H C -1.874 173.217 175.328 -0.395 0.000 1.085 14 H CA -1.067 54.863 56.048 -0.197 0.000 1.253 14 H CB 1.523 31.175 29.762 -0.184 0.000 1.757 14 H HN 0.134 nan 8.280 nan 0.000 0.523 15 F N 2.551 122.212 119.950 -0.483 0.000 2.522 15 F HA 0.456 4.983 4.527 0.000 0.000 0.324 15 F C -0.297 175.289 175.800 -0.357 0.000 1.077 15 F CA -0.598 57.223 58.000 -0.298 0.000 0.944 15 F CB 2.419 41.308 39.000 -0.185 0.000 1.175 15 F HN 0.499 nan 8.300 nan 0.000 0.468 16 Q N 4.027 123.850 119.800 0.039 0.000 2.269 16 Q HA 0.383 4.723 4.340 0.000 0.000 0.263 16 Q C -2.789 173.238 176.000 0.046 0.000 0.983 16 Q CA -2.193 53.634 55.803 0.040 0.000 0.777 16 Q CB 2.441 31.236 28.738 0.094 0.000 1.273 16 Q HN 0.218 nan 8.270 nan 0.000 0.440 17 P HA 0.240 nan 4.420 nan 0.000 0.271 17 P C -0.820 176.465 177.300 -0.024 0.000 1.216 17 P CA 0.155 63.250 63.100 -0.008 0.000 0.776 17 P CB 0.890 32.586 31.700 -0.008 0.000 0.881 18 I N 1.216 121.733 120.570 -0.089 0.000 2.534 18 I HA 0.160 4.330 4.170 0.000 0.000 0.288 18 I C 0.374 176.430 176.117 -0.102 0.000 1.077 18 I CA -0.811 60.428 61.300 -0.101 0.000 1.051 18 I CB 2.124 39.994 38.000 -0.216 0.000 1.234 18 I HN 0.294 nan 8.210 nan 0.000 0.425 19 S N 3.137 118.832 115.700 -0.008 0.000 2.548 19 S HA 0.420 4.890 4.470 0.000 0.000 0.277 19 S C 0.217 174.877 174.600 0.098 0.000 1.315 19 S CA -0.653 57.569 58.200 0.036 0.000 1.050 19 S CB 0.955 64.196 63.200 0.069 0.000 0.918 19 S HN 0.674 nan 8.310 nan 0.000 0.497 20 T N 1.395 116.036 114.554 0.145 0.000 2.882 20 T HA 0.528 4.878 4.350 0.000 0.000 0.287 20 T C -0.028 174.923 174.700 0.418 0.000 1.014 20 T CA -0.925 61.339 62.100 0.274 0.000 1.049 20 T CB 0.418 69.459 68.868 0.289 0.000 1.001 20 T HN 0.753 nan 8.240 nan 0.000 0.525 21 R N 0.017 120.709 120.500 0.321 0.000 2.832 21 R HA 0.283 4.623 4.340 0.000 0.000 0.271 21 R C 1.031 177.150 176.300 -0.301 0.000 0.996 21 R CA -1.068 55.117 56.100 0.141 0.000 0.977 21 R CB 1.267 31.629 30.300 0.104 0.000 1.168 21 R HN 0.892 nan 8.270 nan 0.000 0.482 22 W N 2.691 123.456 121.300 -0.891 0.000 2.302 22 W HA -0.282 4.378 4.660 0.000 0.000 0.320 22 W C 1.062 177.297 176.519 -0.474 0.000 1.241 22 W CA 1.849 58.466 57.345 -1.213 0.000 1.264 22 W CB -0.015 29.081 29.460 -0.606 0.000 1.154 22 W HN 0.671 nan 8.180 nan 0.000 0.483 23 H N 0.557 119.453 119.070 -0.290 0.000 2.533 23 H HA -0.041 4.515 4.556 0.000 0.000 0.271 23 H C 1.112 176.294 175.328 -0.244 0.000 1.000 23 H CA 0.540 56.398 56.048 -0.316 0.000 1.149 23 H CB -0.055 29.665 29.762 -0.070 0.000 1.375 23 H HN 0.067 nan 8.280 nan 0.000 0.582 24 D N 0.443 120.680 120.400 -0.271 0.000 2.182 24 D HA -0.121 4.519 4.640 0.000 0.000 0.201 24 D C 0.304 176.446 176.300 -0.263 0.000 0.986 24 D CA 0.720 54.582 54.000 -0.231 0.000 0.847 24 D CB -0.153 40.631 40.800 -0.026 0.000 0.942 24 D HN 0.297 nan 8.370 nan 0.000 0.467 25 N N 2.017 120.543 118.700 -0.291 0.000 2.513 25 N HA 0.065 4.805 4.740 0.000 0.000 0.268 25 N C -0.020 175.292 175.510 -0.330 0.000 1.180 25 N CA -0.061 52.833 53.050 -0.260 0.000 0.948 25 N CB 0.939 39.251 38.487 -0.290 0.000 1.083 25 N HN 0.182 nan 8.380 nan 0.000 0.455 26 D N 0.031 120.277 120.400 -0.257 0.000 2.511 26 D HA 0.101 4.741 4.640 0.000 0.000 0.276 26 D C 1.582 177.681 176.300 -0.335 0.000 1.220 26 D CA -0.528 53.300 54.000 -0.287 0.000 1.077 26 D CB 0.321 40.967 40.800 -0.256 0.000 1.126 26 D HN 0.513 nan 8.370 nan 0.000 0.583 27 I N -3.164 117.138 120.570 -0.447 0.000 2.756 27 I HA -0.135 4.035 4.170 0.000 0.000 0.262 27 I C 0.614 176.463 176.117 -0.447 0.000 1.225 27 I CA 0.825 61.854 61.300 -0.451 0.000 1.472 27 I CB -0.518 37.194 38.000 -0.480 0.000 1.094 27 I HN 0.149 nan 8.210 nan 0.000 0.454 28 Y N 2.100 122.270 120.300 -0.218 0.000 2.466 28 Y HA 0.452 5.002 4.550 0.000 0.000 0.272 28 Y C 1.975 177.577 175.900 -0.496 0.000 1.169 28 Y CA -0.404 57.505 58.100 -0.319 0.000 1.285 28 Y CB -0.178 38.090 38.460 -0.321 0.000 1.078 28 Y HN 0.382 nan 8.280 nan 0.000 0.523 29 G N -0.101 108.517 108.800 -0.304 0.000 2.175 29 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 29 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 29 G C -0.121 174.666 174.900 -0.190 0.000 0.982 29 G CA 0.324 45.288 45.100 -0.227 0.000 0.641 29 G HN 0.594 nan 8.290 nan 0.000 0.527 30 H N -1.846 117.234 119.070 0.017 0.000 2.864 30 H HA 0.753 5.309 4.556 0.000 0.000 0.354 30 H C 0.082 175.410 175.328 0.001 0.000 1.208 30 H CA -0.986 55.079 56.048 0.027 0.000 1.191 30 H CB 0.700 30.500 29.762 0.063 0.000 1.889 30 H HN 0.240 nan 8.280 nan 0.000 0.574 31 V N 2.025 122.073 119.914 0.223 0.000 2.493 31 V HA -0.098 4.022 4.120 0.000 0.000 0.292 31 V C 0.975 177.148 176.094 0.132 0.000 1.016 31 V CA 0.084 62.442 62.300 0.096 0.000 1.097 31 V CB -0.309 31.537 31.823 0.037 0.000 0.947 31 V HN 0.791 nan 8.190 nan 0.000 0.479 32 N N 5.073 123.768 118.700 -0.009 0.000 2.416 32 N HA -0.017 4.723 4.740 0.000 0.000 0.246 32 N C 1.302 176.840 175.510 0.046 0.000 1.260 32 N CA 0.039 53.074 53.050 -0.025 0.000 0.897 32 N CB 0.563 38.969 38.487 -0.135 0.000 1.110 32 N HN 0.808 nan 8.380 nan 0.000 0.439 33 N N 2.229 120.883 118.700 -0.076 0.000 2.309 33 N HA -0.123 4.617 4.740 0.000 0.000 0.182 33 N C 1.557 177.130 175.510 0.105 0.000 1.018 33 N CA 0.833 53.749 53.050 -0.223 0.000 0.876 33 N CB -0.302 37.769 38.487 -0.694 0.000 0.972 33 N HN 0.232 nan 8.380 nan 0.000 0.434 34 V N 1.717 121.666 119.914 0.059 0.000 2.427 34 V HA -0.173 3.947 4.120 0.000 0.000 0.248 34 V C 2.323 178.428 176.094 0.018 0.000 1.051 34 V CA 1.939 64.302 62.300 0.105 0.000 1.048 34 V CB -0.974 30.842 31.823 -0.012 0.000 0.666 34 V HN 0.391 nan 8.190 nan 0.000 0.456 35 T N -0.875 113.587 114.554 -0.154 0.000 2.833 35 T HA -0.203 4.147 4.350 0.000 0.000 0.269 35 T C 1.697 175.878 174.700 -0.865 0.000 1.054 35 T CA 1.492 63.302 62.100 -0.483 0.000 1.135 35 T CB -0.405 68.126 68.868 -0.561 0.000 0.869 35 T HN 0.488 nan 8.240 nan 0.000 0.466 36 Y N 0.224 120.121 120.300 -0.671 0.000 2.241 36 Y HA -0.171 4.379 4.550 0.000 0.000 0.286 36 Y C 2.018 177.354 175.900 -0.940 0.000 1.166 36 Y CA 0.973 58.644 58.100 -0.715 0.000 1.203 36 Y CB -0.775 37.363 38.460 -0.537 0.000 0.977 36 Y HN 0.354 nan 8.280 nan 0.000 0.529 37 Y N -1.555 118.428 120.300 -0.529 0.000 2.395 37 Y HA -0.081 4.469 4.550 0.000 0.000 0.293 37 Y C 2.435 178.182 175.900 -0.255 0.000 1.123 37 Y CA 0.499 58.276 58.100 -0.537 0.000 1.227 37 Y CB -0.527 37.730 38.460 -0.339 0.000 1.012 37 Y HN 0.075 nan 8.280 nan 0.000 0.552 38 A N 0.135 122.872 122.820 -0.138 0.000 1.933 38 A HA -0.149 4.171 4.320 0.000 0.000 0.218 38 A C 1.791 179.428 177.584 0.088 0.000 1.175 38 A CA 1.444 53.436 52.037 -0.076 0.000 0.628 38 A CB -1.017 17.885 19.000 -0.164 0.000 0.814 38 A HN 0.379 nan 8.150 nan 0.000 0.444 39 F N -0.866 119.100 119.950 0.026 0.000 2.134 39 F HA -0.071 4.456 4.527 0.000 0.000 0.299 39 F C 2.106 178.073 175.800 0.277 0.000 1.097 39 F CA 0.263 58.326 58.000 0.106 0.000 1.264 39 F CB -1.410 37.630 39.000 0.066 0.000 1.001 39 F HN 0.197 nan 8.300 nan 0.000 0.479 40 F N 0.721 120.811 119.950 0.233 0.000 2.069 40 F HA -0.216 4.311 4.527 0.000 0.000 0.298 40 F C 2.488 178.413 175.800 0.207 0.000 1.113 40 F CA 1.323 59.459 58.000 0.228 0.000 1.214 40 F CB -1.342 37.810 39.000 0.253 0.000 0.978 40 F HN -0.003 nan 8.300 nan 0.000 0.474 41 D N -0.534 120.049 120.400 0.305 0.000 2.149 41 D HA -0.130 4.510 4.640 0.000 0.000 0.198 41 D C 2.222 178.630 176.300 0.179 0.000 0.990 41 D CA 1.647 55.726 54.000 0.131 0.000 0.839 41 D CB -0.213 40.617 40.800 0.050 0.000 0.948 41 D HN 0.194 nan 8.370 nan 0.000 0.460 42 T N 0.076 114.754 114.554 0.207 0.000 2.770 42 T HA -0.042 4.308 4.350 0.000 0.000 0.263 42 T C 1.940 176.748 174.700 0.180 0.000 1.039 42 T CA 1.415 63.627 62.100 0.186 0.000 1.142 42 T CB -0.285 68.705 68.868 0.203 0.000 0.868 42 T HN 0.178 nan 8.240 nan 0.000 0.435 43 A N 1.000 123.936 122.820 0.193 0.000 1.883 43 A HA -0.082 4.238 4.320 0.000 0.000 0.217 43 A C 2.567 180.226 177.584 0.124 0.000 1.186 43 A CA 1.588 53.718 52.037 0.156 0.000 0.624 43 A CB -1.067 18.008 19.000 0.124 0.000 0.822 43 A HN 0.351 nan 8.150 nan 0.000 0.444 44 V N 0.873 120.832 119.914 0.074 0.000 2.270 44 V HA -0.219 3.901 4.120 0.000 0.000 0.245 44 V C 2.214 178.385 176.094 0.128 0.000 1.043 44 V CA 2.025 64.291 62.300 -0.056 0.000 1.014 44 V CB -0.874 30.793 31.823 -0.261 0.000 0.645 44 V HN 0.568 nan 8.190 nan 0.000 0.447 45 N N -0.177 118.635 118.700 0.187 0.000 2.331 45 N HA -0.115 4.626 4.740 0.000 0.000 0.180 45 N C 1.871 177.485 175.510 0.173 0.000 1.019 45 N CA 1.650 54.829 53.050 0.214 0.000 0.881 45 N CB -0.249 38.360 38.487 0.204 0.000 0.972 45 N HN 0.436 nan 8.380 nan 0.000 0.435 46 T N 0.593 115.247 114.554 0.167 0.000 2.708 46 T HA -0.163 4.187 4.350 0.000 0.000 0.266 46 T C 1.720 176.506 174.700 0.145 0.000 1.037 46 T CA 0.935 63.124 62.100 0.149 0.000 1.146 46 T CB -0.415 68.551 68.868 0.164 0.000 0.865 46 T HN 0.282 nan 8.240 nan 0.000 0.435 47 Y N 1.355 121.684 120.300 0.047 0.000 2.128 47 Y HA -0.158 4.392 4.550 0.000 0.000 0.284 47 Y C 2.002 177.902 175.900 -0.002 0.000 1.154 47 Y CA 1.114 59.192 58.100 -0.036 0.000 1.149 47 Y CB -0.460 37.911 38.460 -0.148 0.000 0.976 47 Y HN 0.036 nan 8.280 nan 0.000 0.505 48 L N 0.221 121.543 121.223 0.165 0.000 2.079 48 L HA -0.246 4.094 4.340 0.000 0.000 0.210 48 L C 2.355 179.233 176.870 0.013 0.000 1.081 48 L CA 1.644 56.554 54.840 0.117 0.000 0.752 48 L CB -1.055 41.163 42.059 0.265 0.000 0.896 48 L HN 0.344 nan 8.230 nan 0.000 0.433 49 I N -1.108 119.483 120.570 0.034 0.000 2.179 49 I HA -0.279 3.891 4.170 0.000 0.000 0.242 49 I C 2.327 178.417 176.117 -0.046 0.000 1.088 49 I CA 1.276 62.583 61.300 0.012 0.000 1.357 49 I CB -0.207 37.817 38.000 0.039 0.000 1.051 49 I HN 0.313 nan 8.210 nan 0.000 0.409 50 E N 0.033 120.179 120.200 -0.090 0.000 2.086 50 E HA -0.047 4.303 4.350 0.000 0.000 0.190 50 E C 2.153 178.633 176.600 -0.200 0.000 0.975 50 E CA 0.616 56.949 56.400 -0.112 0.000 0.813 50 E CB 0.247 29.896 29.700 -0.085 0.000 0.768 50 E HN 0.283 nan 8.360 nan 0.000 0.457 51 R N -0.934 119.328 120.500 -0.396 0.000 2.279 51 R HA 0.143 4.483 4.340 0.000 0.000 0.195 51 R C 1.738 177.858 176.300 -0.301 0.000 0.905 51 R CA 0.646 56.478 56.100 -0.447 0.000 1.044 51 R CB 0.740 30.516 30.300 -0.873 0.000 1.056 51 R HN 0.105 nan 8.270 nan 0.000 0.535 52 G N -0.356 108.300 108.800 -0.240 0.000 3.126 52 G HA2 0.171 4.131 3.960 0.000 0.000 0.224 52 G HA3 0.171 4.131 3.960 0.000 0.000 0.224 52 G C 0.881 175.739 174.900 -0.071 0.000 1.142 52 G CA 0.370 45.403 45.100 -0.111 0.000 0.759 52 G HN 0.349 nan 8.290 nan 0.000 0.550 53 G N -1.010 107.748 108.800 -0.070 0.000 2.212 53 G HA2 0.047 4.007 3.960 0.000 0.000 0.267 53 G HA3 0.047 4.007 3.960 0.000 0.000 0.267 53 G C 0.688 175.581 174.900 -0.012 0.000 1.002 53 G CA 0.445 45.523 45.100 -0.037 0.000 0.729 53 G HN 1.504 nan 8.290 nan 0.000 0.517 54 L N -0.019 121.207 121.223 0.006 0.000 2.640 54 L HA 0.486 4.826 4.340 0.000 0.000 0.280 54 L C 0.676 177.569 176.870 0.038 0.000 1.229 54 L CA 1.220 56.086 54.840 0.042 0.000 0.919 54 L CB 0.209 42.324 42.059 0.093 0.000 1.168 54 L HN 0.622 nan 8.230 nan 0.000 0.496 55 D N 2.460 122.883 120.400 0.038 0.000 2.472 55 D HA 0.368 5.008 4.640 0.000 0.000 0.234 55 D C 1.039 177.363 176.300 0.039 0.000 1.088 55 D CA -0.013 54.006 54.000 0.032 0.000 0.882 55 D CB 0.689 41.502 40.800 0.021 0.000 1.037 55 D HN 0.621 nan 8.370 nan 0.000 0.520 56 I N 0.229 120.825 120.570 0.043 0.000 2.876 56 I HA -0.069 4.101 4.170 0.000 0.000 0.264 56 I C 0.989 177.127 176.117 0.034 0.000 1.204 56 I CA 0.291 61.618 61.300 0.045 0.000 1.485 56 I CB 0.109 38.141 38.000 0.053 0.000 1.103 56 I HN 0.198 nan 8.210 nan 0.000 0.446 57 Q N 2.107 121.924 119.800 0.030 0.000 2.096 57 Q HA 0.087 4.427 4.340 0.000 0.000 0.197 57 Q C 1.943 177.955 176.000 0.021 0.000 0.964 57 Q CA 1.855 57.672 55.803 0.024 0.000 0.838 57 Q CB -0.096 28.655 28.738 0.021 0.000 0.906 57 Q HN 0.696 nan 8.270 nan 0.000 0.444 58 G N -0.429 108.384 108.800 0.021 0.000 3.815 58 G HA2 0.294 4.254 3.960 0.000 0.000 0.265 58 G HA3 0.294 4.254 3.960 0.000 0.000 0.265 58 G C 0.371 175.283 174.900 0.019 0.000 1.026 58 G CA 0.167 45.278 45.100 0.018 0.000 0.868 58 G HN 0.314 nan 8.290 nan 0.000 0.476 59 G N -0.092 108.722 108.800 0.024 0.000 2.441 59 G HA2 0.412 4.372 3.960 0.000 0.000 0.243 59 G HA3 0.412 4.372 3.960 0.000 0.000 0.243 59 G C 0.702 175.620 174.900 0.029 0.000 1.281 59 G CA 0.682 45.798 45.100 0.027 0.000 0.854 59 G HN 0.343 nan 8.290 nan 0.000 0.560 60 E N 0.630 120.846 120.200 0.027 0.000 2.299 60 E HA 0.283 4.633 4.350 0.000 0.000 0.193 60 E C 0.837 177.461 176.600 0.039 0.000 0.998 60 E CA 0.552 56.968 56.400 0.027 0.000 0.851 60 E CB 0.241 29.953 29.700 0.021 0.000 0.795 60 E HN 0.411 nan 8.360 nan 0.000 0.492 61 V N 1.258 121.202 119.914 0.051 0.000 2.495 61 V HA 0.627 4.747 4.120 0.000 0.000 0.298 61 V C -0.111 176.055 176.094 0.119 0.000 1.031 61 V CA -0.531 61.820 62.300 0.085 0.000 0.871 61 V CB 1.327 33.198 31.823 0.080 0.000 0.988 61 V HN 0.598 nan 8.190 nan 0.000 0.432 62 I N 1.489 122.140 120.570 0.135 0.000 3.074 62 I HA 1.014 5.184 4.170 0.000 0.000 0.310 62 I C 0.016 176.148 176.117 0.024 0.000 1.153 62 I CA -0.828 60.533 61.300 0.102 0.000 0.993 62 I CB 2.583 40.600 38.000 0.028 0.000 1.237 62 I HN 0.633 nan 8.210 nan 0.000 0.443 63 G N 3.959 112.615 108.800 -0.239 0.000 2.415 63 G HA2 0.679 4.640 3.960 0.000 0.000 0.327 63 G HA3 0.679 4.640 3.960 0.000 0.000 0.327 63 G C -1.094 173.405 174.900 -0.669 0.000 1.182 63 G CA -0.754 43.801 45.100 -0.908 0.000 0.924 63 G HN 0.576 nan 8.290 nan 0.000 0.470 64 L N 2.082 123.065 121.223 -0.400 0.000 2.346 64 L HA 0.394 4.734 4.340 0.000 0.000 0.276 64 L C -0.047 176.874 176.870 0.085 0.000 1.006 64 L CA -1.221 53.552 54.840 -0.112 0.000 0.817 64 L CB 2.240 44.255 42.059 -0.073 0.000 1.272 64 L HN 0.158 nan 8.230 nan 0.000 0.421 65 V N 3.450 123.453 119.914 0.148 0.000 2.521 65 V HA -0.001 4.119 4.120 0.000 0.000 0.286 65 V C 0.717 176.862 176.094 0.084 0.000 1.034 65 V CA 0.206 62.601 62.300 0.157 0.000 1.045 65 V CB 1.685 33.486 31.823 -0.037 0.000 0.974 65 V HN 0.658 nan 8.190 nan 0.000 0.480 66 V N 3.786 123.769 119.914 0.115 0.000 3.604 66 V HA 0.400 4.520 4.120 0.000 0.000 0.277 66 V C 0.504 176.638 176.094 0.067 0.000 1.399 66 V CA 1.051 63.391 62.300 0.066 0.000 1.034 66 V CB 0.827 32.684 31.823 0.056 0.000 0.824 66 V HN 1.002 nan 8.190 nan 0.000 0.439 67 S N 0.072 115.839 115.700 0.112 0.000 2.565 67 S HA 0.724 5.194 4.470 0.000 0.000 0.274 67 S C -0.783 173.932 174.600 0.192 0.000 1.144 67 S CA 0.197 58.461 58.200 0.108 0.000 0.849 67 S CB 1.715 64.972 63.200 0.095 0.000 1.103 67 S HN 1.399 nan 8.310 nan 0.000 0.455 68 S N 0.624 116.426 115.700 0.171 0.000 2.547 68 S HA 0.925 5.395 4.470 0.000 0.000 0.270 68 S C -0.731 174.047 174.600 0.297 0.000 1.150 68 S CA -0.178 58.212 58.200 0.318 0.000 0.850 68 S CB 1.179 64.569 63.200 0.316 0.000 1.118 68 S HN 2.158 nan 8.310 nan 0.000 0.461 69 S N -0.280 115.671 115.700 0.419 0.000 2.671 69 S HA 0.893 5.363 4.470 0.000 0.000 0.277 69 S C -1.104 173.676 174.600 0.301 0.000 1.165 69 S CA -0.911 57.489 58.200 0.334 0.000 0.822 69 S CB 1.308 64.612 63.200 0.173 0.000 1.150 69 S HN 1.685 nan 8.310 nan 0.000 0.479 70 C N 1.007 120.335 119.300 0.046 0.000 3.181 70 C HA 0.667 5.127 4.460 0.000 0.000 0.362 70 C C -2.151 172.496 174.990 -0.571 0.000 1.125 70 C CA -0.347 58.457 59.018 -0.357 0.000 1.265 70 C CB 0.964 28.153 27.740 -0.918 0.000 1.632 70 C HN 0.973 nan 8.230 nan 0.000 0.525 71 D N 2.679 122.659 120.400 -0.700 0.000 2.362 71 D HA 0.444 5.084 4.640 0.000 0.000 0.247 71 D C -1.440 174.082 176.300 -1.297 0.000 1.050 71 D CA 0.005 53.566 54.000 -0.731 0.000 0.839 71 D CB 1.573 42.156 40.800 -0.363 0.000 1.283 71 D HN 0.540 nan 8.370 nan 0.000 0.477 72 Y N 1.216 121.038 120.300 -0.797 0.000 2.328 72 Y HA 0.246 4.796 4.550 0.000 0.000 0.337 72 Y C 0.482 176.035 175.900 -0.578 0.000 0.966 72 Y CA -0.801 56.831 58.100 -0.781 0.000 1.136 72 Y CB 0.886 38.998 38.460 -0.581 0.000 1.170 72 Y HN 0.276 nan 8.280 nan 0.000 0.470 73 F N 0.644 120.585 119.950 -0.014 0.000 2.514 73 F HA 0.566 5.093 4.527 0.000 0.000 0.281 73 F C 0.927 176.719 175.800 -0.014 0.000 1.060 73 F CA -0.208 57.781 58.000 -0.017 0.000 1.397 73 F CB 0.121 39.103 39.000 -0.030 0.000 1.129 73 F HN 0.434 nan 8.300 nan 0.000 0.620 74 A N 0.597 123.506 122.820 0.148 0.000 2.520 74 A HA 0.676 4.996 4.320 0.000 0.000 0.298 74 A C -2.770 174.839 177.584 0.042 0.000 1.051 74 A CA -1.412 50.672 52.037 0.079 0.000 0.690 74 A CB 0.721 19.780 19.000 0.099 0.000 1.281 74 A HN -0.133 nan 8.150 nan 0.000 0.402 75 P HA 0.466 nan 4.420 nan 0.000 0.274 75 P C -0.236 177.107 177.300 0.073 0.000 1.231 75 P CA -0.050 63.007 63.100 -0.072 0.000 0.790 75 P CB 1.158 32.712 31.700 -0.243 0.000 0.951 76 V N -2.031 117.969 119.914 0.143 0.000 3.126 76 V HA 0.990 5.110 4.120 0.000 0.000 0.314 76 V C -0.726 175.464 176.094 0.159 0.000 1.138 76 V CA -1.411 60.971 62.300 0.137 0.000 1.034 76 V CB 1.455 33.352 31.823 0.123 0.000 1.075 76 V HN 0.797 nan 8.190 nan 0.000 0.442 77 A N 1.526 124.421 122.820 0.124 0.000 2.488 77 A HA 0.746 5.066 4.320 0.000 0.000 0.298 77 A C -0.981 176.675 177.584 0.120 0.000 1.044 77 A CA -0.582 51.534 52.037 0.133 0.000 0.693 77 A CB 1.316 20.386 19.000 0.116 0.000 1.272 77 A HN 1.590 nan 8.150 nan 0.000 0.402 78 F N 4.746 124.704 119.950 0.013 0.000 2.602 78 F HA 0.410 4.937 4.527 0.000 0.000 0.367 78 F C -1.414 174.411 175.800 0.041 0.000 1.126 78 F CA -0.714 57.303 58.000 0.028 0.000 1.321 78 F CB 0.991 40.002 39.000 0.019 0.000 1.094 78 F HN 0.353 nan 8.300 nan 0.000 0.594 79 P HA 0.062 nan 4.420 nan 0.000 0.259 79 P C -0.959 176.151 177.300 -0.316 0.000 1.530 79 P CA 0.000 62.526 63.100 -0.957 0.000 1.022 79 P CB 0.108 31.088 31.700 -1.201 0.000 1.514 80 Q N 0.888 120.595 119.800 -0.155 0.000 2.414 80 Q HA 0.057 4.397 4.340 0.000 0.000 0.288 80 Q C 0.162 176.128 176.000 -0.058 0.000 1.086 80 Q CA 0.484 56.243 55.803 -0.074 0.000 0.943 80 Q CB 0.369 29.093 28.738 -0.024 0.000 1.282 80 Q HN 0.200 nan 8.270 nan 0.000 0.438 81 R N 2.100 122.570 120.500 -0.049 0.000 2.308 81 R HA 0.451 4.791 4.340 0.000 0.000 0.305 81 R C -0.035 176.235 176.300 -0.050 0.000 1.053 81 R CA -0.240 55.832 56.100 -0.047 0.000 0.957 81 R CB 0.395 30.672 30.300 -0.038 0.000 1.022 81 R HN 0.558 nan 8.270 nan 0.000 0.461 82 I N -1.102 119.415 120.570 -0.088 0.000 2.785 82 I HA 0.560 4.730 4.170 0.000 0.000 0.302 82 I C -0.409 175.655 176.117 -0.088 0.000 1.069 82 I CA -0.937 60.301 61.300 -0.103 0.000 1.045 82 I CB 2.322 40.177 38.000 -0.241 0.000 1.236 82 I HN 0.718 nan 8.210 nan 0.000 0.429 86 L N 1.411 122.467 121.223 -0.278 0.000 2.436 86 L HA 0.985 5.325 4.340 0.000 0.000 0.268 86 L C -0.245 176.622 176.870 -0.005 0.000 0.974 86 L CA -0.857 53.930 54.840 -0.089 0.000 0.826 86 L CB 1.892 43.862 42.059 -0.148 0.000 1.291 86 L HN 0.964 nan 8.230 nan 0.000 0.406 87 R N 3.627 124.151 120.500 0.040 0.000 2.799 87 R HA 0.956 5.296 4.340 0.000 0.000 0.270 87 R C -1.630 174.638 176.300 -0.054 0.000 1.010 87 R CA -0.771 55.295 56.100 -0.056 0.000 0.916 87 R CB 1.507 31.729 30.300 -0.131 0.000 1.228 87 R HN 0.621 nan 8.270 nan 0.000 0.469 88 V N 0.933 120.798 119.914 -0.081 0.000 2.398 88 V HA 0.667 4.787 4.120 0.000 0.000 0.286 88 V C 0.679 176.703 176.094 -0.116 0.000 1.026 88 V CA -0.256 61.980 62.300 -0.106 0.000 0.868 88 V CB 1.054 32.815 31.823 -0.103 0.000 0.982 88 V HN 1.052 nan 8.190 nan 0.000 0.443 89 A N 4.748 127.488 122.820 -0.134 0.000 2.353 89 A HA 0.718 5.038 4.320 0.000 0.000 0.218 89 A C 1.572 179.097 177.584 -0.099 0.000 1.760 89 A CA 1.066 53.038 52.037 -0.107 0.000 0.638 89 A CB -0.444 18.499 19.000 -0.095 0.000 1.280 89 A HN 1.797 nan 8.150 nan 0.000 0.511 90 R N -0.683 119.755 120.500 -0.102 0.000 2.349 90 R HA 0.597 4.937 4.340 0.000 0.000 0.299 90 R C -0.873 175.369 176.300 -0.098 0.000 1.027 90 R CA 0.152 56.203 56.100 -0.082 0.000 0.958 90 R CB 0.173 30.438 30.300 -0.059 0.000 1.047 90 R HN 1.245 nan 8.270 nan 0.000 0.468 91 L N 3.182 124.365 121.223 -0.067 0.000 2.345 91 L HA 0.823 5.163 4.340 0.000 0.000 0.274 91 L C 0.642 177.498 176.870 -0.023 0.000 0.999 91 L CA -0.102 54.706 54.840 -0.052 0.000 0.849 91 L CB 0.818 42.849 42.059 -0.046 0.000 1.220 91 L HN 1.228 nan 8.230 nan 0.000 0.422 92 G N 1.918 110.716 108.800 -0.004 0.000 2.606 92 G HA2 0.373 4.333 3.960 0.000 0.000 0.262 92 G HA3 0.373 4.333 3.960 0.000 0.000 0.262 92 G C 1.082 175.997 174.900 0.024 0.000 1.394 92 G CA 0.235 45.341 45.100 0.010 0.000 1.044 92 G HN 0.963 nan 8.290 nan 0.000 0.553 93 N N -0.994 117.723 118.700 0.028 0.000 2.106 93 N HA -0.080 4.660 4.740 0.000 0.000 0.188 93 N C 2.120 177.666 175.510 0.060 0.000 1.029 93 N CA 2.495 55.565 53.050 0.032 0.000 0.848 93 N CB -0.390 38.112 38.487 0.025 0.000 1.007 93 N HN 0.714 nan 8.380 nan 0.000 0.423 94 S N -1.699 114.055 115.700 0.090 0.000 2.666 94 S HA 0.315 4.785 4.470 0.000 0.000 0.239 94 S C 0.500 175.248 174.600 0.248 0.000 1.031 94 S CA 0.307 58.602 58.200 0.158 0.000 1.015 94 S CB -0.290 62.980 63.200 0.117 0.000 0.981 94 S HN 0.864 nan 8.310 nan 0.000 0.547 95 S N 0.276 116.081 115.700 0.175 0.000 2.634 95 S HA 0.854 5.324 4.470 0.000 0.000 0.296 95 S C -1.019 173.646 174.600 0.107 0.000 1.104 95 S CA -0.763 57.519 58.200 0.137 0.000 0.920 95 S CB 2.045 65.278 63.200 0.055 0.000 1.111 95 S HN 0.561 nan 8.310 nan 0.000 0.493 96 V N 0.697 120.621 119.914 0.016 0.000 2.851 96 V HA 0.664 4.784 4.120 0.000 0.000 0.307 96 V C -1.330 174.510 176.094 -0.423 0.000 1.129 96 V CA -0.223 61.971 62.300 -0.177 0.000 0.932 96 V CB 2.201 33.939 31.823 -0.142 0.000 1.024 96 V HN 1.064 nan 8.190 nan 0.000 0.426 97 Q N 5.538 125.092 119.800 -0.408 0.000 2.372 97 Q HA 0.568 4.908 4.340 0.000 0.000 0.259 97 Q C -1.541 174.168 176.000 -0.486 0.000 0.993 97 Q CA -0.418 55.158 55.803 -0.378 0.000 0.854 97 Q CB 1.348 29.982 28.738 -0.174 0.000 1.231 97 Q HN 0.743 nan 8.270 nan 0.000 0.462 98 Y N 1.494 121.573 120.300 -0.369 0.000 2.310 98 Y HA 0.525 5.075 4.550 0.000 0.000 0.326 98 Y C 0.777 176.477 175.900 -0.333 0.000 1.151 98 Y CA -0.908 56.935 58.100 -0.429 0.000 1.195 98 Y CB 1.323 39.316 38.460 -0.779 0.000 1.210 98 Y HN 0.621 nan 8.280 nan 0.000 0.483 99 E N 2.542 122.709 120.200 -0.054 0.000 2.187 99 E HA 0.632 4.982 4.350 0.000 0.000 0.268 99 E C -1.587 175.034 176.600 0.035 0.000 0.896 99 E CA -0.648 55.742 56.400 -0.016 0.000 0.766 99 E CB 1.563 31.288 29.700 0.041 0.000 1.142 99 E HN 0.428 nan 8.360 nan 0.000 0.408 100 L N 1.698 122.828 121.223 -0.155 0.000 2.371 100 L HA 0.871 5.211 4.340 0.000 0.000 0.262 100 L C -0.859 175.792 176.870 -0.365 0.000 1.006 100 L CA -0.692 53.929 54.840 -0.366 0.000 0.818 100 L CB 2.128 43.715 42.059 -0.787 0.000 1.354 100 L HN 0.591 nan 8.230 nan 0.000 0.415 101 A N 1.841 124.344 122.820 -0.529 0.000 2.549 101 A HA 0.799 5.119 4.320 0.000 0.000 0.297 101 A C -1.818 175.543 177.584 -0.373 0.000 1.061 101 A CA -0.454 51.287 52.037 -0.493 0.000 0.690 101 A CB 1.590 20.117 19.000 -0.790 0.000 1.287 101 A HN 0.669 nan 8.150 nan 0.000 0.402 102 L N 1.609 122.655 121.223 -0.295 0.000 2.282 102 L HA 0.816 5.156 4.340 0.000 0.000 0.288 102 L C -1.700 174.945 176.870 -0.376 0.000 1.033 102 L CA -0.508 54.250 54.840 -0.137 0.000 0.807 102 L CB 0.712 42.838 42.059 0.112 0.000 1.209 102 L HN 0.640 nan 8.230 nan 0.000 0.423 103 F N 4.542 124.523 119.950 0.050 0.000 2.495 103 F HA 0.446 4.973 4.527 0.000 0.000 0.327 103 F C -0.193 175.612 175.800 0.008 0.000 1.103 103 F CA -0.687 57.339 58.000 0.043 0.000 0.949 103 F CB 1.584 40.605 39.000 0.035 0.000 1.142 103 F HN 0.213 nan 8.300 nan 0.000 0.457 104 L N 3.188 124.516 121.223 0.174 0.000 2.410 104 L HA 0.143 4.483 4.340 0.000 0.000 0.273 104 L C 0.647 177.567 176.870 0.083 0.000 1.144 104 L CA -0.115 54.782 54.840 0.094 0.000 0.863 104 L CB 0.291 42.395 42.059 0.076 0.000 1.140 104 L HN 0.585 nan 8.230 nan 0.000 0.463 105 E N 2.258 122.475 120.200 0.029 0.000 2.437 105 E HA -0.011 4.339 4.350 0.000 0.000 0.263 105 E C 1.094 177.671 176.600 -0.038 0.000 1.030 105 E CA 0.920 57.311 56.400 -0.014 0.000 0.934 105 E CB 0.595 30.275 29.700 -0.033 0.000 0.943 105 E HN 0.879 nan 8.360 nan 0.000 0.444 106 G N 2.557 111.301 108.800 -0.093 0.000 2.228 106 G HA2 -0.341 3.619 3.960 0.000 0.000 0.270 106 G HA3 -0.341 3.619 3.960 0.000 0.000 0.270 106 G C 0.231 175.077 174.900 -0.091 0.000 0.976 106 G CA 0.770 45.806 45.100 -0.107 0.000 0.636 106 G HN 0.519 nan 8.290 nan 0.000 0.542 107 Q N -1.105 118.669 119.800 -0.044 0.000 2.226 107 Q HA 0.723 5.064 4.340 0.000 0.000 0.256 107 Q C 1.468 177.505 176.000 0.061 0.000 0.962 107 Q CA -0.233 55.582 55.803 0.019 0.000 0.887 107 Q CB 1.087 29.868 28.738 0.071 0.000 1.282 107 Q HN 0.383 nan 8.270 nan 0.000 0.449 108 R N 1.913 122.464 120.500 0.085 0.000 2.052 108 R HA 0.010 4.350 4.340 0.000 0.000 0.226 108 R C 0.529 176.994 176.300 0.275 0.000 1.145 108 R CA 1.221 57.378 56.100 0.095 0.000 0.952 108 R CB -0.715 29.617 30.300 0.053 0.000 0.847 108 R HN 0.703 nan 8.270 nan 0.000 0.431 109 E N 0.546 120.901 120.200 0.257 0.000 2.283 109 E HA 0.531 4.881 4.350 0.000 0.000 0.278 109 E C -0.689 176.034 176.600 0.206 0.000 1.027 109 E CA -0.233 56.309 56.400 0.236 0.000 0.843 109 E CB 1.688 31.445 29.700 0.094 0.000 1.062 109 E HN 0.635 nan 8.360 nan 0.000 0.401 110 A N 2.086 124.913 122.820 0.012 0.000 2.462 110 A HA 0.004 4.324 4.320 0.000 0.000 0.243 110 A C 0.912 178.519 177.584 0.038 0.000 1.076 110 A CA -0.438 51.375 52.037 -0.373 0.000 0.773 110 A CB 0.261 18.932 19.000 -0.548 0.000 1.010 110 A HN 0.927 nan 8.150 nan 0.000 0.493 111 C N 1.239 120.556 119.300 0.028 0.000 2.464 111 C HA 0.470 4.930 4.460 0.000 0.000 0.278 111 C C 1.413 176.483 174.990 0.133 0.000 1.375 111 C CA 1.034 60.145 59.018 0.154 0.000 1.761 111 C CB -1.394 26.424 27.740 0.132 0.000 1.944 111 C HN 1.042 nan 8.230 nan 0.000 0.509 112 A N -0.773 122.055 122.820 0.013 0.000 2.604 112 A HA 0.792 5.112 4.320 0.000 0.000 0.295 112 A C -1.454 176.016 177.584 -0.190 0.000 1.067 112 A CA 0.282 52.089 52.037 -0.383 0.000 0.683 112 A CB 0.618 19.395 19.000 -0.372 0.000 1.281 112 A HN 0.682 nan 8.150 nan 0.000 0.407 113 A N 0.028 122.672 122.820 -0.293 0.000 2.520 113 A HA 0.976 5.296 4.320 0.000 0.000 0.298 113 A C -0.030 177.527 177.584 -0.045 0.000 1.051 113 A CA 0.172 52.197 52.037 -0.020 0.000 0.690 113 A CB 1.390 20.539 19.000 0.249 0.000 1.281 113 A HN 2.563 nan 8.150 nan 0.000 0.402 114 G N 0.519 109.337 108.800 0.031 0.000 2.772 114 G HA2 0.741 4.701 3.960 0.000 0.000 0.284 114 G HA3 0.741 4.701 3.960 0.000 0.000 0.284 114 G C -1.342 173.545 174.900 -0.021 0.000 1.217 114 G CA -0.668 44.485 45.100 0.089 0.000 0.831 114 G HN 0.803 nan 8.290 nan 0.000 0.523 115 R N -1.168 119.403 120.500 0.119 0.000 2.680 115 R HA 0.630 4.970 4.340 0.000 0.000 0.269 115 R C -1.617 174.871 176.300 0.314 0.000 1.026 115 R CA -0.645 55.504 56.100 0.082 0.000 0.889 115 R CB 2.399 32.755 30.300 0.093 0.000 1.241 115 R HN 0.841 nan 8.270 nan 0.000 0.463 116 F N -1.737 118.292 119.950 0.131 0.000 2.773 116 F HA 0.660 5.187 4.527 0.000 0.000 0.314 116 F C -2.043 173.845 175.800 0.147 0.000 1.160 116 F CA -1.049 57.055 58.000 0.174 0.000 0.920 116 F CB 1.006 40.152 39.000 0.242 0.000 1.323 116 F HN 0.135 nan 8.300 nan 0.000 0.457 117 V N 1.683 121.878 119.914 0.470 0.000 2.487 117 V HA 0.409 4.529 4.120 0.000 0.000 0.298 117 V C -0.808 175.513 176.094 0.379 0.000 1.028 117 V CA -0.508 61.915 62.300 0.206 0.000 0.860 117 V CB 1.443 33.330 31.823 0.106 0.000 0.991 117 V HN 0.910 nan 8.190 nan 0.000 0.427 118 H N 2.220 121.390 119.070 0.166 0.000 2.473 118 H HA 0.603 5.159 4.556 0.000 0.000 0.327 118 H C -0.721 174.475 175.328 -0.220 0.000 1.105 118 H CA -0.711 55.322 56.048 -0.024 0.000 1.280 118 H CB 2.020 31.662 29.762 -0.200 0.000 1.450 118 H HN 0.441 nan 8.280 nan 0.000 0.492 119 V N 5.295 125.136 119.914 -0.122 0.000 2.435 119 V HA 0.126 4.246 4.120 0.000 0.000 0.290 119 V C -0.399 175.463 176.094 -0.386 0.000 1.030 119 V CA -0.554 61.652 62.300 -0.156 0.000 0.881 119 V CB 0.746 32.549 31.823 -0.034 0.000 0.983 119 V HN 0.552 nan 8.190 nan 0.000 0.445 120 F N 4.755 124.731 119.950 0.043 0.000 2.427 120 F HA 0.590 5.117 4.527 0.000 0.000 0.352 120 F C 0.347 176.152 175.800 0.008 0.000 1.100 120 F CA -0.231 57.776 58.000 0.011 0.000 1.191 120 F CB 1.443 40.457 39.000 0.023 0.000 1.128 120 F HN 0.401 nan 8.300 nan 0.000 0.533 121 V N -1.461 118.531 119.914 0.129 0.000 3.049 121 V HA 0.849 4.969 4.120 0.000 0.000 0.309 121 V C -0.466 175.670 176.094 0.070 0.000 1.148 121 V CA -1.196 61.147 62.300 0.070 0.000 0.990 121 V CB 0.821 32.656 31.823 0.020 0.000 1.039 121 V HN 0.809 nan 8.190 nan 0.000 0.430 122 E N 1.246 121.476 120.200 0.051 0.000 2.417 122 E HA 0.299 4.649 4.350 0.000 0.000 0.261 122 E C 1.191 177.809 176.600 0.030 0.000 1.000 122 E CA 0.332 56.755 56.400 0.039 0.000 0.919 122 E CB 0.930 30.648 29.700 0.030 0.000 0.955 122 E HN 1.236 nan 8.360 nan 0.000 0.455 123 R N 1.899 122.417 120.500 0.029 0.000 2.105 123 R HA -0.103 4.237 4.340 0.000 0.000 0.239 123 R C 1.769 178.078 176.300 0.015 0.000 1.135 123 R CA 2.031 58.144 56.100 0.022 0.000 0.967 123 R CB -0.388 29.926 30.300 0.024 0.000 0.861 123 R HN 0.595 nan 8.270 nan 0.000 0.442 124 R N -0.381 120.128 120.500 0.015 0.000 3.335 124 R HA 0.338 4.678 4.340 0.000 0.000 0.337 124 R C 0.317 176.624 176.300 0.011 0.000 1.283 124 R CA 0.639 56.746 56.100 0.012 0.000 1.246 124 R CB -0.665 29.642 30.300 0.012 0.000 1.464 124 R HN 0.828 nan 8.270 nan 0.000 0.607 125 S N -2.031 113.676 115.700 0.011 0.000 2.365 125 S HA 0.094 4.564 4.470 0.000 0.000 0.126 125 S C 1.164 175.770 174.600 0.010 0.000 0.626 125 S CA 0.763 58.969 58.200 0.010 0.000 1.493 125 S CB -1.035 62.172 63.200 0.012 0.000 0.946 125 S HN 1.803 nan 8.310 nan 0.000 0.277 126 S N 0.255 115.962 115.700 0.012 0.000 3.593 126 S HA 0.133 4.603 4.470 0.000 0.000 0.301 126 S C 0.545 175.152 174.600 0.012 0.000 1.209 126 S CA 1.589 59.794 58.200 0.009 0.000 0.878 126 S CB -2.822 60.380 63.200 0.003 0.000 1.000 126 S HN 2.099 nan 8.310 nan 0.000 0.578 127 R N 0.575 121.085 120.500 0.018 0.000 2.265 127 R HA 0.709 5.049 4.340 0.000 0.000 0.314 127 R C -2.131 174.188 176.300 0.031 0.000 1.053 127 R CA -1.254 54.859 56.100 0.021 0.000 0.931 127 R CB -0.813 29.498 30.300 0.020 0.000 1.024 127 R HN 0.370 nan 8.270 nan 0.000 0.457 128 P HA -0.026 nan 4.420 nan 0.000 0.261 128 P C -0.519 176.816 177.300 0.058 0.000 1.158 128 P CA 0.112 63.242 63.100 0.051 0.000 0.758 128 P CB 0.725 32.451 31.700 0.043 0.000 0.763 129 V N 3.071 123.036 119.914 0.085 0.000 3.001 129 V HA 0.691 4.811 4.120 0.000 0.000 0.314 129 V C -0.315 175.827 176.094 0.081 0.000 1.099 129 V CA -1.079 61.265 62.300 0.073 0.000 0.989 129 V CB 2.079 33.946 31.823 0.073 0.000 1.040 129 V HN 0.655 nan 8.190 nan 0.000 0.434 130 A N 5.316 128.165 122.820 0.048 0.000 2.511 130 A HA 0.389 4.709 4.320 0.000 0.000 0.242 130 A C 0.194 177.788 177.584 0.015 0.000 1.069 130 A CA -0.076 51.981 52.037 0.034 0.000 0.763 130 A CB -0.292 18.716 19.000 0.014 0.000 1.001 130 A HN 0.741 nan 8.150 nan 0.000 0.498 131 I N 3.643 124.207 120.570 -0.010 0.000 2.662 131 I HA 0.063 4.233 4.170 0.000 0.000 0.285 131 I C -1.676 174.368 176.117 -0.120 0.000 1.161 131 I CA -1.167 60.053 61.300 -0.134 0.000 1.415 131 I CB -0.248 37.617 38.000 -0.225 0.000 1.385 131 I HN 0.461 nan 8.210 nan 0.000 0.552 132 P HA -0.008 nan 4.420 nan 0.000 0.265 132 P C 0.710 177.952 177.300 -0.097 0.000 1.187 132 P CA 0.190 63.234 63.100 -0.093 0.000 0.766 132 P CB 0.555 32.201 31.700 -0.090 0.000 0.820 133 Q N 2.959 122.722 119.800 -0.063 0.000 2.077 133 Q HA -0.276 4.064 4.340 0.000 0.000 0.206 133 Q C 2.079 178.045 176.000 -0.057 0.000 0.989 133 Q CA 2.517 58.288 55.803 -0.053 0.000 0.853 133 Q CB -1.497 27.220 28.738 -0.034 0.000 0.907 133 Q HN 0.782 nan 8.270 nan 0.000 0.418 134 E N -0.189 119.977 120.200 -0.056 0.000 2.153 134 E HA -0.064 4.286 4.350 0.000 0.000 0.194 134 E C 2.180 178.742 176.600 -0.065 0.000 0.988 134 E CA 1.372 57.740 56.400 -0.052 0.000 0.811 134 E CB -0.437 29.235 29.700 -0.046 0.000 0.746 134 E HN 0.647 nan 8.360 nan 0.000 0.466 135 L N 0.883 122.048 121.223 -0.097 0.000 2.072 135 L HA 0.005 4.345 4.340 0.000 0.000 0.205 135 L C 2.900 179.711 176.870 -0.098 0.000 1.079 135 L CA 2.503 57.269 54.840 -0.122 0.000 0.752 135 L CB -2.424 39.481 42.059 -0.257 0.000 0.906 135 L HN 0.411 nan 8.230 nan 0.000 0.436 136 R N 0.419 120.853 120.500 -0.111 0.000 2.096 136 R HA -0.224 4.116 4.340 0.000 0.000 0.240 136 R C 2.260 178.543 176.300 -0.028 0.000 1.139 136 R CA 3.170 59.227 56.100 -0.073 0.000 0.952 136 R CB -2.374 27.888 30.300 -0.064 0.000 0.854 136 R HN 0.927 nan 8.270 nan 0.000 0.436 137 D N -0.313 120.073 120.400 -0.023 0.000 2.183 137 D HA 0.286 4.926 4.640 0.000 0.000 0.203 137 D C 2.399 178.714 176.300 0.026 0.000 0.969 137 D CA 1.741 55.739 54.000 -0.003 0.000 0.842 137 D CB -0.404 40.391 40.800 -0.010 0.000 0.957 137 D HN 0.785 nan 8.370 nan 0.000 0.484 138 A N -0.074 122.765 122.820 0.032 0.000 1.930 138 A HA 0.315 4.635 4.320 0.000 0.000 0.217 138 A C 2.745 180.466 177.584 0.229 0.000 1.175 138 A CA 2.639 54.742 52.037 0.109 0.000 0.627 138 A CB -0.809 18.206 19.000 0.026 0.000 0.815 138 A HN 1.237 nan 8.150 nan 0.000 0.443 139 L N -1.170 120.141 121.223 0.146 0.000 2.072 139 L HA 0.286 4.626 4.340 0.000 0.000 0.205 139 L C 2.917 179.814 176.870 0.044 0.000 1.079 139 L CA 2.387 57.297 54.840 0.117 0.000 0.752 139 L CB -2.136 39.968 42.059 0.075 0.000 0.906 139 L HN 0.645 nan 8.230 nan 0.000 0.436 140 A N -0.311 122.525 122.820 0.027 0.000 1.972 140 A HA 0.108 4.428 4.320 0.000 0.000 0.219 140 A C 2.699 180.292 177.584 0.015 0.000 1.169 140 A CA 1.885 53.926 52.037 0.007 0.000 0.635 140 A CB -0.932 18.068 19.000 0.001 0.000 0.810 140 A HN 1.418 nan 8.150 nan 0.000 0.446 141 A N -0.856 121.992 122.820 0.046 0.000 2.178 141 A HA 0.125 4.445 4.320 0.000 0.000 0.218 141 A C 1.708 179.310 177.584 0.029 0.000 1.157 141 A CA 1.079 53.149 52.037 0.055 0.000 0.689 141 A CB -0.411 18.651 19.000 0.104 0.000 0.787 141 A HN 0.473 nan 8.150 nan 0.000 0.465 142 L N -1.079 120.139 121.223 -0.008 0.000 2.728 142 L HA 0.180 4.520 4.340 0.000 0.000 0.238 142 L C 1.282 178.113 176.870 -0.066 0.000 1.143 142 L CA 0.119 54.916 54.840 -0.073 0.000 0.937 142 L CB -0.283 41.673 42.059 -0.171 0.000 1.225 142 L HN 0.569 nan 8.230 nan 0.000 0.507 143 Q N 0.919 120.692 119.800 -0.045 0.000 2.243 143 Q HA 0.570 4.910 4.340 0.000 0.000 0.252 143 Q C 0.624 176.594 176.000 -0.051 0.000 0.909 143 Q CA 0.223 55.994 55.803 -0.053 0.000 0.922 143 Q CB 1.392 30.104 28.738 -0.044 0.000 1.215 143 Q HN 0.439 nan 8.270 nan 0.000 0.427 144 S N 0.000 115.660 115.700 -0.066 0.000 2.498 144 S HA 0.000 4.470 4.470 0.000 0.000 0.327 144 S CA 0.000 58.163 58.200 -0.063 0.000 1.107 144 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 144 S HN 0.000 nan 8.310 nan 0.000 0.517