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 1nue_1_E DATA FIRST_RESID 2 DATA SEQUENCE ANLERTFIAI KPDGVQRGLV GEIIKRFEQK GFRLVAMKFL RASEEHLKQH DATA SEQUENCE YIDLKDRPFF PGLVKYMNSG PVVAMVWEGL NVVKTGRVML GETNPADSKP DATA SEQUENCE GTIRGDFCIQ VGRNIIHGSD SVKSAEKEIS LWFKPEELVD YKSCAHDWVY DATA SEQUENCE E 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.543 177.584 -0.068 0.000 1.274 2 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 2 A CB 0.000 18.959 19.000 -0.067 0.000 0.831 3 N N 2.017 120.685 118.700 -0.052 0.000 2.448 3 N HA 0.459 5.199 4.740 0.001 0.000 0.250 3 N C 0.019 175.506 175.510 -0.039 0.000 1.136 3 N CA -0.166 52.856 53.050 -0.047 0.000 0.953 3 N CB -0.248 38.218 38.487 -0.036 0.000 1.251 3 N HN 0.584 nan 8.380 nan 0.000 0.502 4 L N 0.824 122.020 121.223 -0.044 0.000 2.461 4 L HA 0.112 4.452 4.340 0.001 0.000 0.259 4 L C 1.219 178.084 176.870 -0.008 0.000 1.248 4 L CA -0.075 54.746 54.840 -0.031 0.000 0.823 4 L CB 0.189 42.229 42.059 -0.032 0.000 1.111 4 L HN 0.535 nan 8.230 nan 0.000 0.516 5 E N 0.202 120.406 120.200 0.006 0.000 2.404 5 E HA 0.180 4.530 4.350 0.001 0.000 0.261 5 E C -0.798 175.804 176.600 0.004 0.000 1.074 5 E CA -0.151 56.254 56.400 0.009 0.000 0.917 5 E CB 0.636 30.345 29.700 0.016 0.000 0.965 5 E HN 0.349 nan 8.360 nan 0.000 0.433 6 R N 1.277 121.779 120.500 0.004 0.000 2.808 6 R HA 0.460 4.801 4.340 0.001 0.000 0.272 6 R C -1.016 175.297 176.300 0.020 0.000 0.995 6 R CA -0.816 55.286 56.100 0.005 0.000 0.917 6 R CB 2.336 32.641 30.300 0.007 0.000 1.217 6 R HN 0.455 nan 8.270 nan 0.000 0.471 7 T N 0.711 115.283 114.554 0.030 0.000 2.900 7 T HA 0.480 4.830 4.350 0.001 0.000 0.303 7 T C -1.779 173.000 174.700 0.132 0.000 1.142 7 T CA -0.558 61.581 62.100 0.065 0.000 1.007 7 T CB 1.016 69.878 68.868 -0.010 0.000 1.156 7 T HN 0.357 nan 8.240 nan 0.000 0.490 8 F N 5.712 125.692 119.950 0.051 0.000 2.410 8 F HA 0.708 5.236 4.527 0.000 0.000 0.349 8 F C -0.987 174.848 175.800 0.058 0.000 1.117 8 F CA -1.218 56.826 58.000 0.073 0.000 1.104 8 F CB 0.451 39.525 39.000 0.124 0.000 1.122 8 F HN 0.315 nan 8.300 nan 0.000 0.483 9 I N 5.736 125.872 120.570 -0.723 0.000 2.465 9 I HA 0.584 4.754 4.170 0.001 0.000 0.291 9 I C -0.603 175.016 176.117 -0.830 0.000 1.014 9 I CA -0.851 60.096 61.300 -0.588 0.000 1.093 9 I CB 1.210 38.960 38.000 -0.416 0.000 1.267 9 I HN 0.742 nan 8.210 nan 0.000 0.431 10 A N 7.281 129.763 122.820 -0.563 0.000 2.359 10 A HA 0.759 5.079 4.320 0.001 0.000 0.303 10 A C -0.688 176.804 177.584 -0.153 0.000 1.066 10 A CA -0.502 51.254 52.037 -0.467 0.000 0.730 10 A CB 1.081 19.741 19.000 -0.566 0.000 1.211 10 A HN 0.619 nan 8.150 nan 0.000 0.439 11 I N 3.086 123.607 120.570 -0.082 0.000 2.337 11 I HA 0.144 4.314 4.170 0.001 0.000 0.291 11 I C 0.492 176.620 176.117 0.019 0.000 1.046 11 I CA -0.191 61.117 61.300 0.013 0.000 1.324 11 I CB 1.066 39.097 38.000 0.051 0.000 1.409 11 I HN 0.647 nan 8.210 nan 0.000 0.494 12 K N 7.289 127.721 120.400 0.052 0.000 2.230 12 K HA 0.134 4.454 4.320 0.001 0.000 0.253 12 K C -1.571 175.061 176.600 0.053 0.000 1.008 12 K CA -1.188 55.119 56.287 0.033 0.000 0.910 12 K CB 0.153 32.718 32.500 0.108 0.000 0.994 12 K HN 0.239 nan 8.250 nan 0.000 0.495 13 P HA -0.253 nan 4.420 nan 0.000 0.216 13 P C 0.589 177.973 177.300 0.140 0.000 1.154 13 P CA 1.553 64.686 63.100 0.057 0.000 0.865 13 P CB 0.031 31.736 31.700 0.007 0.000 0.789 14 D N -1.055 119.485 120.400 0.233 0.000 2.178 14 D HA -0.102 4.538 4.640 0.001 0.000 0.201 14 D C 2.168 178.538 176.300 0.116 0.000 0.980 14 D CA 1.642 55.751 54.000 0.183 0.000 0.842 14 D CB -1.511 39.413 40.800 0.206 0.000 0.948 14 D HN 0.177 nan 8.370 nan 0.000 0.472 15 G N 0.829 109.695 108.800 0.110 0.000 2.408 15 G HA2 -0.139 3.821 3.960 0.001 0.000 0.217 15 G HA3 -0.139 3.821 3.960 0.001 0.000 0.217 15 G C 1.878 176.807 174.900 0.049 0.000 1.150 15 G CA 0.921 46.056 45.100 0.060 0.000 0.776 15 G HN 0.301 nan 8.290 nan 0.000 0.542 16 V N 0.315 120.282 119.914 0.088 0.000 2.283 16 V HA -0.151 3.969 4.120 0.001 0.000 0.243 16 V C 2.928 179.073 176.094 0.084 0.000 1.039 16 V CA 1.637 64.004 62.300 0.112 0.000 1.016 16 V CB -0.419 31.524 31.823 0.201 0.000 0.650 16 V HN 0.264 nan 8.190 nan 0.000 0.449 17 Q N 0.225 120.077 119.800 0.086 0.000 2.181 17 Q HA -0.157 4.184 4.340 0.001 0.000 0.205 17 Q C 2.168 178.195 176.000 0.045 0.000 0.980 17 Q CA 1.400 57.244 55.803 0.069 0.000 0.862 17 Q CB -0.286 28.497 28.738 0.076 0.000 0.905 17 Q HN 0.589 nan 8.270 nan 0.000 0.429 18 R N -0.496 120.025 120.500 0.034 0.000 2.335 18 R HA 0.138 4.479 4.340 0.001 0.000 0.223 18 R C 0.709 176.996 176.300 -0.021 0.000 0.940 18 R CA 0.441 56.547 56.100 0.010 0.000 1.086 18 R CB 0.171 30.478 30.300 0.013 0.000 1.073 18 R HN 0.277 nan 8.270 nan 0.000 0.504 19 G N 1.453 110.243 108.800 -0.016 0.000 2.295 19 G HA2 -0.251 3.709 3.960 0.001 0.000 0.287 19 G HA3 -0.251 3.709 3.960 0.001 0.000 0.287 19 G C 0.287 175.134 174.900 -0.089 0.000 1.055 19 G CA -0.023 45.054 45.100 -0.038 0.000 0.922 19 G HN 0.358 nan 8.290 nan 0.000 0.503 20 L N -0.547 120.608 121.223 -0.113 0.000 2.857 20 L HA 0.179 4.520 4.340 0.001 0.000 0.249 20 L C 2.357 179.151 176.870 -0.126 0.000 1.172 20 L CA -0.315 54.398 54.840 -0.212 0.000 0.980 20 L CB 0.482 42.335 42.059 -0.344 0.000 1.299 20 L HN 0.203 nan 8.230 nan 0.000 0.535 21 V N 0.610 120.493 119.914 -0.052 0.000 2.261 21 V HA -0.209 3.911 4.120 0.001 0.000 0.246 21 V C 2.579 178.680 176.094 0.011 0.000 1.047 21 V CA 2.411 64.709 62.300 -0.003 0.000 1.015 21 V CB -0.933 30.888 31.823 -0.002 0.000 0.642 21 V HN 0.597 nan 8.190 nan 0.000 0.446 22 G N -0.489 108.306 108.800 -0.008 0.000 2.418 22 G HA2 -0.303 3.657 3.960 0.001 0.000 0.217 22 G HA3 -0.303 3.657 3.960 0.001 0.000 0.217 22 G C 1.503 176.415 174.900 0.021 0.000 1.158 22 G CA 1.046 46.155 45.100 0.015 0.000 0.771 22 G HN 0.528 nan 8.290 nan 0.000 0.545 23 E N 0.705 120.886 120.200 -0.031 0.000 2.077 23 E HA -0.082 4.268 4.350 0.001 0.000 0.193 23 E C 2.393 179.002 176.600 0.015 0.000 0.989 23 E CA 0.914 57.293 56.400 -0.036 0.000 0.800 23 E CB -0.368 29.227 29.700 -0.174 0.000 0.746 23 E HN 0.525 nan 8.360 nan 0.000 0.452 24 I N -0.069 120.511 120.570 0.016 0.000 2.233 24 I HA -0.197 3.973 4.170 0.001 0.000 0.243 24 I C 2.297 178.540 176.117 0.211 0.000 1.093 24 I CA 0.809 62.177 61.300 0.113 0.000 1.380 24 I CB -0.214 37.858 38.000 0.120 0.000 1.067 24 I HN 0.129 nan 8.210 nan 0.000 0.413 25 I N 0.828 121.526 120.570 0.214 0.000 2.208 25 I HA -0.338 3.832 4.170 0.001 0.000 0.245 25 I C 2.625 178.889 176.117 0.244 0.000 1.097 25 I CA 1.443 62.936 61.300 0.321 0.000 1.363 25 I CB -0.412 37.774 38.000 0.310 0.000 1.051 25 I HN 0.217 nan 8.210 nan 0.000 0.413 26 K N 1.224 121.710 120.400 0.145 0.000 2.103 26 K HA -0.203 4.117 4.320 0.001 0.000 0.207 26 K C 2.286 178.895 176.600 0.014 0.000 1.048 26 K CA 1.416 57.757 56.287 0.089 0.000 0.930 26 K CB -0.023 32.512 32.500 0.057 0.000 0.716 26 K HN 0.241 nan 8.250 nan 0.000 0.444 27 R N -0.659 119.816 120.500 -0.041 0.000 2.096 27 R HA -0.124 4.217 4.340 0.001 0.000 0.235 27 R C 2.233 178.304 176.300 -0.382 0.000 1.127 27 R CA 1.629 57.604 56.100 -0.207 0.000 0.968 27 R CB -0.310 29.832 30.300 -0.264 0.000 0.861 27 R HN 0.210 nan 8.270 nan 0.000 0.440 28 F N 1.040 120.815 119.950 -0.292 0.000 2.163 28 F HA -0.066 4.462 4.527 0.000 0.000 0.297 28 F C 2.287 177.900 175.800 -0.311 0.000 1.094 28 F CA 1.121 58.808 58.000 -0.522 0.000 1.290 28 F CB -0.192 37.905 39.000 -1.504 0.000 1.017 28 F HN 0.004 nan 8.300 nan 0.000 0.483 29 E N -0.041 120.193 120.200 0.057 0.000 2.077 29 E HA -0.253 4.097 4.350 0.001 0.000 0.193 29 E C 2.122 178.758 176.600 0.059 0.000 0.989 29 E CA 1.326 57.856 56.400 0.217 0.000 0.800 29 E CB -0.322 29.535 29.700 0.261 0.000 0.746 29 E HN 0.542 nan 8.360 nan 0.000 0.452 30 Q N 0.571 120.355 119.800 -0.026 0.000 2.124 30 Q HA -0.193 4.147 4.340 0.001 0.000 0.202 30 Q C 2.058 177.968 176.000 -0.151 0.000 0.977 30 Q CA 1.143 56.902 55.803 -0.074 0.000 0.850 30 Q CB -0.092 28.593 28.738 -0.089 0.000 0.901 30 Q HN -0.050 nan 8.270 nan 0.000 0.429 31 K N -0.320 119.933 120.400 -0.245 0.000 2.283 31 K HA -0.089 4.232 4.320 0.001 0.000 0.202 31 K C 0.960 177.264 176.600 -0.493 0.000 1.048 31 K CA 1.388 57.429 56.287 -0.411 0.000 0.948 31 K CB -0.052 32.104 32.500 -0.572 0.000 0.742 31 K HN 0.316 nan 8.250 nan 0.000 0.458 32 G N -1.544 107.067 108.800 -0.315 0.000 2.184 32 G HA2 -0.182 3.778 3.960 0.001 0.000 0.206 32 G HA3 -0.182 3.778 3.960 0.001 0.000 0.206 32 G C -0.188 174.676 174.900 -0.061 0.000 0.995 32 G CA -0.158 44.811 45.100 -0.219 0.000 0.651 32 G HN 0.114 nan 8.290 nan 0.000 0.511 33 F N 0.983 121.052 119.950 0.199 0.000 2.410 33 F HA 0.642 5.169 4.527 0.000 0.000 0.334 33 F C 1.121 177.230 175.800 0.514 0.000 1.134 33 F CA -0.944 57.271 58.000 0.359 0.000 1.227 33 F CB 0.729 39.965 39.000 0.393 0.000 1.194 33 F HN 0.121 nan 8.300 nan 0.000 0.571 34 R N 2.404 123.296 120.500 0.653 0.000 2.346 34 R HA 0.500 4.840 4.340 0.001 0.000 0.311 34 R C -1.283 175.116 176.300 0.165 0.000 0.983 34 R CA -0.984 55.330 56.100 0.358 0.000 0.880 34 R CB 0.895 31.260 30.300 0.108 0.000 1.100 34 R HN 0.603 nan 8.270 nan 0.000 0.453 35 L N 5.753 126.897 121.223 -0.132 0.000 2.360 35 L HA 0.139 4.480 4.340 0.001 0.000 0.276 35 L C -0.016 176.699 176.870 -0.258 0.000 1.121 35 L CA 0.484 54.875 54.840 -0.749 0.000 0.845 35 L CB 1.664 43.231 42.059 -0.819 0.000 1.143 35 L HN 0.658 nan 8.230 nan 0.000 0.452 36 V N 4.466 124.169 119.914 -0.352 0.000 3.048 36 V HA 0.531 4.651 4.120 0.001 0.000 0.241 36 V C 0.672 176.625 176.094 -0.235 0.000 1.129 36 V CA 0.733 62.923 62.300 -0.183 0.000 1.128 36 V CB -0.060 31.648 31.823 -0.191 0.000 0.849 36 V HN 0.890 nan 8.190 nan 0.000 0.475 37 A N 0.150 122.730 122.820 -0.400 0.000 2.572 37 A HA 0.898 5.218 4.320 0.001 0.000 0.295 37 A C -1.108 176.303 177.584 -0.289 0.000 1.072 37 A CA -0.408 51.369 52.037 -0.434 0.000 0.691 37 A CB 2.267 20.670 19.000 -0.994 0.000 1.291 37 A HN 0.202 nan 8.150 nan 0.000 0.404 38 M N 1.877 121.490 119.600 0.022 0.000 2.323 38 M HA 0.481 4.961 4.480 0.001 0.000 0.278 38 M C -1.968 174.503 176.300 0.284 0.000 1.069 38 M CA -0.244 55.165 55.300 0.182 0.000 0.950 38 M CB 1.651 34.256 32.600 0.009 0.000 1.879 38 M HN 0.887 nan 8.290 nan 0.000 0.491 39 K N 2.648 123.243 120.400 0.326 0.000 2.536 39 K HA 0.667 4.987 4.320 0.001 0.000 0.269 39 K C -2.138 174.616 176.600 0.257 0.000 0.965 39 K CA -0.858 55.572 56.287 0.239 0.000 0.860 39 K CB 2.350 34.959 32.500 0.182 0.000 1.423 39 K HN 0.465 nan 8.250 nan 0.000 0.438 40 F N 3.147 123.127 119.950 0.050 0.000 2.467 40 F HA 0.638 5.165 4.527 0.000 0.000 0.336 40 F C -1.243 174.576 175.800 0.030 0.000 1.123 40 F CA -0.794 57.229 58.000 0.038 0.000 0.964 40 F CB 1.189 40.206 39.000 0.029 0.000 1.136 40 F HN 0.664 nan 8.300 nan 0.000 0.447 41 L N 3.414 124.471 121.223 -0.277 0.000 2.671 41 L HA 0.624 4.965 4.340 0.001 0.000 0.259 41 L C -1.717 174.983 176.870 -0.284 0.000 1.021 41 L CA -1.252 53.440 54.840 -0.246 0.000 0.871 41 L CB 2.083 44.086 42.059 -0.094 0.000 1.472 41 L HN 0.623 nan 8.230 nan 0.000 0.410 42 R N 1.784 122.156 120.500 -0.213 0.000 2.215 42 R HA 0.766 5.106 4.340 0.001 0.000 0.336 42 R C -0.484 175.752 176.300 -0.107 0.000 0.996 42 R CA -0.097 55.908 56.100 -0.157 0.000 0.847 42 R CB 1.435 31.652 30.300 -0.137 0.000 1.127 42 R HN 0.941 nan 8.270 nan 0.000 0.465 43 A N 3.333 126.124 122.820 -0.048 0.000 2.425 43 A HA 0.249 4.569 4.320 0.001 0.000 0.249 43 A C 0.250 177.798 177.584 -0.060 0.000 1.084 43 A CA -0.285 51.719 52.037 -0.055 0.000 0.781 43 A CB 0.528 19.582 19.000 0.090 0.000 1.019 43 A HN 0.911 nan 8.150 nan 0.000 0.490 44 S N 1.530 117.177 115.700 -0.088 0.000 2.614 44 S HA 0.172 4.642 4.470 0.001 0.000 0.265 44 S C 0.681 175.266 174.600 -0.025 0.000 1.303 44 S CA 0.124 58.289 58.200 -0.059 0.000 1.000 44 S CB 0.620 63.774 63.200 -0.075 0.000 0.935 44 S HN 0.714 nan 8.310 nan 0.000 0.551 45 E N 1.108 121.293 120.200 -0.025 0.000 2.077 45 E HA -0.194 4.156 4.350 0.001 0.000 0.193 45 E C 1.934 178.529 176.600 -0.008 0.000 0.989 45 E CA 1.740 58.129 56.400 -0.019 0.000 0.800 45 E CB -0.213 29.478 29.700 -0.016 0.000 0.746 45 E HN 0.823 nan 8.360 nan 0.000 0.452 46 E N 0.021 120.217 120.200 -0.006 0.000 2.051 46 E HA -0.235 4.115 4.350 0.001 0.000 0.192 46 E C 2.030 178.620 176.600 -0.017 0.000 0.991 46 E CA 1.375 57.774 56.400 -0.001 0.000 0.799 46 E CB -0.266 29.428 29.700 -0.010 0.000 0.748 46 E HN 0.298 nan 8.360 nan 0.000 0.449 47 H N 0.620 119.596 119.070 -0.157 0.000 2.387 47 H HA -0.025 4.532 4.556 0.000 0.000 0.299 47 H C 1.806 176.989 175.328 -0.241 0.000 1.090 47 H CA 1.351 57.237 56.048 -0.270 0.000 1.332 47 H CB -0.054 29.470 29.762 -0.396 0.000 1.386 47 H HN 0.064 nan 8.280 nan 0.000 0.516 48 L N -0.181 120.932 121.223 -0.183 0.000 2.109 48 L HA -0.084 4.256 4.340 0.001 0.000 0.207 48 L C 2.369 179.264 176.870 0.041 0.000 1.086 48 L CA 1.216 55.994 54.840 -0.103 0.000 0.760 48 L CB -0.203 41.852 42.059 -0.007 0.000 0.910 48 L HN 0.199 nan 8.230 nan 0.000 0.437 49 K N -0.700 119.740 120.400 0.067 0.000 2.148 49 K HA -0.152 4.168 4.320 0.001 0.000 0.204 49 K C 2.248 178.963 176.600 0.192 0.000 1.050 49 K CA 0.754 57.194 56.287 0.256 0.000 0.942 49 K CB 0.004 32.644 32.500 0.232 0.000 0.724 49 K HN 0.175 nan 8.250 nan 0.000 0.446 50 Q N -0.002 119.807 119.800 0.014 0.000 2.046 50 Q HA -0.173 4.167 4.340 0.001 0.000 0.200 50 Q C 2.041 178.001 176.000 -0.066 0.000 0.975 50 Q CA 1.632 57.406 55.803 -0.050 0.000 0.836 50 Q CB -0.321 28.331 28.738 -0.143 0.000 0.896 50 Q HN 0.472 nan 8.270 nan 0.000 0.428 51 H N -0.820 118.101 119.070 -0.249 0.000 2.319 51 H HA -0.163 4.394 4.556 0.001 0.000 0.299 51 H C 0.341 175.572 175.328 -0.162 0.000 1.092 51 H CA 1.721 57.601 56.048 -0.280 0.000 1.302 51 H CB 0.012 29.529 29.762 -0.407 0.000 1.373 51 H HN 0.147 nan 8.280 nan 0.000 0.497 52 Y N -0.456 119.940 120.300 0.161 0.000 2.746 52 Y HA 0.142 4.692 4.550 0.001 0.000 0.312 52 Y C 1.381 177.435 175.900 0.257 0.000 1.117 52 Y CA -0.460 57.786 58.100 0.244 0.000 1.324 52 Y CB -0.299 38.422 38.460 0.434 0.000 1.173 52 Y HN 0.271 nan 8.280 nan 0.000 0.529 53 I N 0.586 121.277 120.570 0.201 0.000 2.315 53 I HA -0.317 3.853 4.170 0.001 0.000 0.251 53 I C 1.458 177.546 176.117 -0.048 0.000 1.125 53 I CA 1.689 63.021 61.300 0.053 0.000 1.392 53 I CB -0.173 37.830 38.000 0.005 0.000 1.065 53 I HN 0.182 nan 8.210 nan 0.000 0.424 54 D N -0.111 120.300 120.400 0.017 0.000 2.182 54 D HA -0.134 4.506 4.640 0.001 0.000 0.201 54 D C 1.617 177.876 176.300 -0.069 0.000 0.986 54 D CA 1.251 55.245 54.000 -0.009 0.000 0.847 54 D CB -0.134 40.698 40.800 0.054 0.000 0.942 54 D HN 0.381 nan 8.370 nan 0.000 0.467 55 L N 0.659 121.848 121.223 -0.057 0.000 2.685 55 L HA 0.195 4.535 4.340 0.001 0.000 0.233 55 L C 1.826 178.287 176.870 -0.682 0.000 1.173 55 L CA -0.194 54.542 54.840 -0.174 0.000 0.961 55 L CB -0.192 41.931 42.059 0.107 0.000 1.217 55 L HN 0.041 nan 8.230 nan 0.000 0.478 56 K N -0.517 119.303 120.400 -0.967 0.000 2.152 56 K HA -0.182 4.138 4.320 0.001 0.000 0.206 56 K C 0.662 176.798 176.600 -0.774 0.000 1.048 56 K CA 1.634 57.039 56.287 -1.470 0.000 0.933 56 K CB -0.119 31.922 32.500 -0.764 0.000 0.721 56 K HN 0.296 nan 8.250 nan 0.000 0.447 57 D N 0.617 120.745 120.400 -0.453 0.000 2.323 57 D HA -0.001 4.639 4.640 0.001 0.000 0.209 57 D C 0.314 176.465 176.300 -0.249 0.000 0.973 57 D CA 0.281 54.122 54.000 -0.265 0.000 0.874 57 D CB 0.135 40.828 40.800 -0.179 0.000 0.930 57 D HN 0.115 nan 8.370 nan 0.000 0.521 58 R N 1.330 121.613 120.500 -0.362 0.000 2.643 58 R HA 0.082 4.422 4.340 0.001 0.000 0.270 58 R C -1.499 174.574 176.300 -0.379 0.000 1.061 58 R CA -1.158 54.659 56.100 -0.473 0.000 1.107 58 R CB -0.217 29.496 30.300 -0.978 0.000 0.999 58 R HN -0.036 nan 8.270 nan 0.000 0.460 59 P HA -0.125 nan 4.420 nan 0.000 0.217 59 P C 0.917 178.236 177.300 0.032 0.000 1.150 59 P CA 1.313 64.382 63.100 -0.052 0.000 0.832 59 P CB -0.060 31.665 31.700 0.041 0.000 0.787 60 F N -3.588 116.417 119.950 0.092 0.000 2.661 60 F HA 0.147 4.674 4.527 0.000 0.000 0.298 60 F C 1.883 177.744 175.800 0.101 0.000 1.137 60 F CA -0.280 57.764 58.000 0.074 0.000 1.454 60 F CB -1.619 37.407 39.000 0.043 0.000 1.103 60 F HN -0.217 nan 8.300 nan 0.000 0.577 61 F N 3.202 123.029 119.950 -0.205 0.000 2.043 61 F HA -0.110 4.418 4.527 0.001 0.000 0.297 61 F C -0.587 175.237 175.800 0.040 0.000 1.118 61 F CA 1.804 59.746 58.000 -0.096 0.000 1.202 61 F CB -1.747 37.141 39.000 -0.187 0.000 0.965 61 F HN -0.057 nan 8.300 nan 0.000 0.482 62 P HA -0.078 nan 4.420 nan 0.000 0.217 62 P C 1.722 178.995 177.300 -0.045 0.000 1.150 62 P CA 2.087 65.155 63.100 -0.052 0.000 0.832 62 P CB -0.502 31.231 31.700 0.055 0.000 0.787 63 G N 0.072 108.894 108.800 0.036 0.000 2.402 63 G HA2 -0.235 3.725 3.960 0.001 0.000 0.216 63 G HA3 -0.235 3.725 3.960 0.001 0.000 0.216 63 G C 1.442 176.403 174.900 0.102 0.000 1.162 63 G CA 0.560 45.703 45.100 0.072 0.000 0.777 63 G HN 0.221 nan 8.290 nan 0.000 0.539 64 L N 1.017 122.300 121.223 0.099 0.000 1.989 64 L HA -0.050 4.290 4.340 0.001 0.000 0.211 64 L C 2.904 179.796 176.870 0.036 0.000 1.071 64 L CA 1.678 56.599 54.840 0.135 0.000 0.749 64 L CB -0.787 41.303 42.059 0.053 0.000 0.890 64 L HN 0.082 nan 8.230 nan 0.000 0.431 65 V N 0.180 119.992 119.914 -0.171 0.000 2.287 65 V HA -0.293 3.827 4.120 0.001 0.000 0.248 65 V C 2.773 178.835 176.094 -0.053 0.000 1.053 65 V CA 1.973 64.176 62.300 -0.161 0.000 1.027 65 V CB -0.881 30.733 31.823 -0.349 0.000 0.646 65 V HN 0.437 nan 8.190 nan 0.000 0.447 66 K N -0.134 120.255 120.400 -0.019 0.000 2.032 66 K HA -0.216 4.104 4.320 0.001 0.000 0.209 66 K C 2.182 178.831 176.600 0.082 0.000 1.048 66 K CA 2.184 58.487 56.287 0.027 0.000 0.927 66 K CB -0.809 31.716 32.500 0.042 0.000 0.712 66 K HN 0.727 nan 8.250 nan 0.000 0.441 67 Y N 0.710 121.011 120.300 0.001 0.000 2.242 67 Y HA -0.077 4.473 4.550 0.000 0.000 0.291 67 Y C 1.943 177.866 175.900 0.039 0.000 1.137 67 Y CA 1.179 59.291 58.100 0.019 0.000 1.181 67 Y CB -0.231 38.240 38.460 0.020 0.000 0.989 67 Y HN -0.144 nan 8.280 nan 0.000 0.527 68 M N 1.081 120.461 119.600 -0.366 0.000 2.374 68 M HA -0.164 4.317 4.480 0.001 0.000 0.264 68 M C 1.731 177.935 176.300 -0.160 0.000 1.067 68 M CA 1.218 56.283 55.300 -0.391 0.000 1.103 68 M CB -1.215 31.303 32.600 -0.138 0.000 1.402 68 M HN 0.611 nan 8.290 nan 0.000 0.444 69 N N 0.114 118.763 118.700 -0.085 0.000 2.299 69 N HA -0.050 4.691 4.740 0.001 0.000 0.187 69 N C 1.285 176.774 175.510 -0.035 0.000 1.099 69 N CA 0.678 53.699 53.050 -0.048 0.000 0.867 69 N CB 0.403 38.872 38.487 -0.031 0.000 0.974 69 N HN 0.288 nan 8.380 nan 0.000 0.477 70 S N -0.939 114.751 115.700 -0.016 0.000 2.507 70 S HA 0.174 4.645 4.470 0.001 0.000 0.235 70 S C 0.906 175.511 174.600 0.008 0.000 0.988 70 S CA 0.511 58.723 58.200 0.020 0.000 0.944 70 S CB 0.122 63.373 63.200 0.085 0.000 0.762 70 S HN 0.359 nan 8.310 nan 0.000 0.526 71 G N 0.785 109.570 108.800 -0.025 0.000 2.606 71 G HA2 0.571 4.532 3.960 0.001 0.000 0.300 71 G HA3 0.571 4.532 3.960 0.001 0.000 0.300 71 G C -3.486 171.356 174.900 -0.098 0.000 1.360 71 G CA -1.230 43.848 45.100 -0.035 0.000 0.783 71 G HN 0.096 nan 8.290 nan 0.000 0.484 72 P HA 0.512 nan 4.420 nan 0.000 0.274 72 P C -0.796 176.368 177.300 -0.227 0.000 1.237 72 P CA -0.294 62.588 63.100 -0.364 0.000 0.793 72 P CB 2.101 33.309 31.700 -0.821 0.000 0.977 73 V N 1.551 121.322 119.914 -0.237 0.000 2.823 73 V HA 0.251 4.371 4.120 0.001 0.000 0.312 73 V C -0.189 175.925 176.094 0.033 0.000 1.072 73 V CA -0.887 61.377 62.300 -0.060 0.000 0.937 73 V CB 2.597 34.411 31.823 -0.015 0.000 1.013 73 V HN 0.226 nan 8.190 nan 0.000 0.430 74 V N 4.119 124.102 119.914 0.116 0.000 2.328 74 V HA 0.670 4.790 4.120 0.001 0.000 0.278 74 V C 0.397 176.501 176.094 0.017 0.000 1.021 74 V CA -0.460 61.954 62.300 0.189 0.000 0.838 74 V CB 1.253 33.190 31.823 0.191 0.000 0.999 74 V HN 0.954 nan 8.190 nan 0.000 0.447 75 A N 7.393 130.237 122.820 0.041 0.000 2.290 75 A HA 0.945 5.266 4.320 0.001 0.000 0.310 75 A C -0.372 177.355 177.584 0.239 0.000 1.202 75 A CA -0.404 51.624 52.037 -0.016 0.000 0.837 75 A CB 0.648 19.665 19.000 0.029 0.000 1.139 75 A HN 0.823 nan 8.150 nan 0.000 0.509 76 M N 1.698 121.332 119.600 0.057 0.000 2.575 76 M HA 0.526 5.006 4.480 0.001 0.000 0.284 76 M C -1.296 174.954 176.300 -0.083 0.000 1.253 76 M CA -0.721 54.580 55.300 0.002 0.000 0.861 76 M CB 2.582 35.125 32.600 -0.094 0.000 1.733 76 M HN 0.271 nan 8.290 nan 0.000 0.462 77 V N 0.848 120.572 119.914 -0.316 0.000 2.531 77 V HA 0.512 4.632 4.120 0.001 0.000 0.301 77 V C -1.717 174.147 176.094 -0.383 0.000 1.034 77 V CA -0.417 61.742 62.300 -0.235 0.000 0.865 77 V CB 1.700 33.342 31.823 -0.303 0.000 0.995 77 V HN 0.790 nan 8.190 nan 0.000 0.424 78 W N 2.273 123.469 121.300 -0.173 0.000 2.689 78 W HA 0.679 5.340 4.660 0.000 0.000 0.340 78 W C 0.032 176.472 176.519 -0.131 0.000 1.060 78 W CA -0.406 56.852 57.345 -0.145 0.000 1.218 78 W CB 1.548 30.864 29.460 -0.240 0.000 1.410 78 W HN 0.523 nan 8.180 nan 0.000 0.528 79 E N 1.465 121.775 120.200 0.184 0.000 2.238 79 E HA 0.753 5.103 4.350 0.001 0.000 0.267 79 E C -0.270 176.466 176.600 0.228 0.000 0.887 79 E CA -0.703 55.764 56.400 0.112 0.000 0.769 79 E CB 1.869 31.603 29.700 0.056 0.000 1.187 79 E HN 0.653 nan 8.360 nan 0.000 0.416 80 G N 2.000 110.903 108.800 0.172 0.000 2.340 80 G HA2 0.201 4.161 3.960 0.001 0.000 0.298 80 G HA3 0.201 4.161 3.960 0.001 0.000 0.298 80 G C -1.779 173.285 174.900 0.272 0.000 1.498 80 G CA -1.005 44.332 45.100 0.396 0.000 0.847 80 G HN 0.522 nan 8.290 nan 0.000 0.594 81 L N 1.074 122.527 121.223 0.383 0.000 2.562 81 L HA 0.383 4.723 4.340 0.001 0.000 0.271 81 L C 1.043 178.065 176.870 0.254 0.000 1.167 81 L CA 0.991 55.985 54.840 0.257 0.000 0.917 81 L CB -0.751 41.514 42.059 0.342 0.000 1.187 81 L HN 0.809 nan 8.230 nan 0.000 0.482 82 N N 1.896 120.679 118.700 0.138 0.000 2.741 82 N HA -0.238 4.502 4.740 0.001 0.000 0.250 82 N C 1.029 176.583 175.510 0.073 0.000 1.115 82 N CA 0.806 53.920 53.050 0.106 0.000 0.724 82 N CB -0.965 37.598 38.487 0.127 0.000 1.090 82 N HN 0.520 nan 8.380 nan 0.000 0.558 83 V N -0.742 119.151 119.914 -0.035 0.000 2.469 83 V HA -0.216 3.905 4.120 0.001 0.000 0.251 83 V C 1.831 177.824 176.094 -0.168 0.000 1.064 83 V CA 2.245 64.346 62.300 -0.332 0.000 1.066 83 V CB -0.081 31.394 31.823 -0.580 0.000 0.667 83 V HN 0.348 nan 8.190 nan 0.000 0.461 84 V N 0.284 120.162 119.914 -0.060 0.000 2.261 84 V HA -0.233 3.888 4.120 0.001 0.000 0.246 84 V C 2.509 178.608 176.094 0.008 0.000 1.047 84 V CA 2.510 64.800 62.300 -0.016 0.000 1.015 84 V CB -0.806 31.025 31.823 0.013 0.000 0.642 84 V HN 0.585 nan 8.190 nan 0.000 0.446 85 K N 0.429 120.845 120.400 0.026 0.000 2.025 85 K HA -0.132 4.188 4.320 0.001 0.000 0.207 85 K C 2.108 178.740 176.600 0.052 0.000 1.049 85 K CA 2.228 58.538 56.287 0.039 0.000 0.933 85 K CB -0.986 31.540 32.500 0.044 0.000 0.714 85 K HN 0.470 nan 8.250 nan 0.000 0.438 86 T N -0.344 114.258 114.554 0.080 0.000 2.788 86 T HA -0.057 4.293 4.350 0.001 0.000 0.268 86 T C 1.743 176.515 174.700 0.121 0.000 1.044 86 T CA 1.380 63.556 62.100 0.128 0.000 1.139 86 T CB -0.671 68.357 68.868 0.267 0.000 0.867 86 T HN 0.500 nan 8.240 nan 0.000 0.454 87 G N 1.524 110.378 108.800 0.091 0.000 2.422 87 G HA2 -0.208 3.752 3.960 0.001 0.000 0.218 87 G HA3 -0.208 3.752 3.960 0.001 0.000 0.218 87 G C 1.770 176.727 174.900 0.096 0.000 1.146 87 G CA 0.222 45.412 45.100 0.150 0.000 0.769 87 G HN 0.342 nan 8.290 nan 0.000 0.547 88 R N -0.104 120.426 120.500 0.050 0.000 2.092 88 R HA 0.003 4.343 4.340 0.001 0.000 0.231 88 R C 2.669 178.985 176.300 0.027 0.000 1.119 88 R CA 0.918 57.036 56.100 0.031 0.000 0.970 88 R CB -0.659 29.655 30.300 0.024 0.000 0.864 88 R HN 0.357 nan 8.270 nan 0.000 0.440 89 V N 1.391 121.321 119.914 0.027 0.000 2.358 89 V HA -0.247 3.874 4.120 0.001 0.000 0.246 89 V C 2.413 178.500 176.094 -0.011 0.000 1.047 89 V CA 1.648 63.955 62.300 0.010 0.000 1.035 89 V CB -0.379 31.453 31.823 0.015 0.000 0.658 89 V HN 0.275 nan 8.190 nan 0.000 0.452 90 M N -0.738 118.851 119.600 -0.020 0.000 2.159 90 M HA -0.147 4.333 4.480 0.001 0.000 0.263 90 M C 2.103 178.373 176.300 -0.049 0.000 1.063 90 M CA 1.838 57.090 55.300 -0.081 0.000 1.110 90 M CB -0.412 32.069 32.600 -0.198 0.000 1.374 90 M HN 0.272 nan 8.290 nan 0.000 0.411 91 L N -0.616 120.613 121.223 0.010 0.000 2.056 91 L HA 0.031 4.371 4.340 0.001 0.000 0.207 91 L C 1.388 178.270 176.870 0.020 0.000 1.078 91 L CA 0.891 55.755 54.840 0.039 0.000 0.749 91 L CB -1.130 40.961 42.059 0.054 0.000 0.901 91 L HN 0.571 nan 8.230 nan 0.000 0.433 92 G N -0.383 108.421 108.800 0.007 0.000 2.428 92 G HA2 -0.133 3.828 3.960 0.001 0.000 0.202 92 G HA3 -0.133 3.828 3.960 0.001 0.000 0.202 92 G C -0.790 174.115 174.900 0.008 0.000 1.247 92 G CA -0.733 44.366 45.100 -0.001 0.000 1.020 92 G HN 0.048 nan 8.290 nan 0.000 0.529 93 E N -0.164 120.039 120.200 0.006 0.000 2.314 93 E HA 0.495 4.846 4.350 0.001 0.000 0.262 93 E C 1.709 178.319 176.600 0.016 0.000 1.093 93 E CA 0.160 56.566 56.400 0.010 0.000 0.908 93 E CB 0.649 30.351 29.700 0.003 0.000 1.091 93 E HN 0.509 nan 8.360 nan 0.000 0.425 94 T N 0.804 115.370 114.554 0.019 0.000 2.699 94 T HA -0.178 4.173 4.350 0.001 0.000 0.268 94 T C 0.944 175.645 174.700 0.002 0.000 1.036 94 T CA 1.284 63.397 62.100 0.021 0.000 1.147 94 T CB -0.146 68.730 68.868 0.015 0.000 0.862 94 T HN 0.239 nan 8.240 nan 0.000 0.446 95 N N 1.556 120.251 118.700 -0.009 0.000 2.414 95 N HA 0.169 4.909 4.740 0.001 0.000 0.256 95 N C -2.277 173.227 175.510 -0.011 0.000 1.029 95 N CA -2.402 50.636 53.050 -0.020 0.000 0.948 95 N CB 1.761 40.233 38.487 -0.025 0.000 1.102 95 N HN -0.081 nan 8.380 nan 0.000 0.496 96 P HA -0.105 nan 4.420 nan 0.000 0.218 96 P C 0.689 177.980 177.300 -0.015 0.000 1.146 96 P CA 1.165 64.262 63.100 -0.005 0.000 0.813 96 P CB 0.225 31.926 31.700 0.002 0.000 0.778 97 A N -0.250 122.560 122.820 -0.017 0.000 2.019 97 A HA -0.189 4.131 4.320 0.001 0.000 0.219 97 A C 1.721 179.295 177.584 -0.018 0.000 1.164 97 A CA 1.854 53.880 52.037 -0.018 0.000 0.644 97 A CB -1.004 17.985 19.000 -0.018 0.000 0.805 97 A HN 0.114 nan 8.150 nan 0.000 0.449 98 D N -0.283 120.108 120.400 -0.015 0.000 2.360 98 D HA 0.110 4.750 4.640 0.001 0.000 0.210 98 D C 0.048 176.339 176.300 -0.015 0.000 1.047 98 D CA 0.257 54.249 54.000 -0.013 0.000 0.854 98 D CB 0.214 41.009 40.800 -0.008 0.000 0.936 98 D HN 0.272 nan 8.370 nan 0.000 0.514 99 S N 1.437 117.126 115.700 -0.018 0.000 2.537 99 S HA 0.226 4.696 4.470 0.001 0.000 0.275 99 S C 0.506 175.085 174.600 -0.036 0.000 1.272 99 S CA -0.649 57.536 58.200 -0.023 0.000 1.050 99 S CB 1.817 65.005 63.200 -0.020 0.000 0.961 99 S HN -0.089 nan 8.310 nan 0.000 0.496 100 K N 2.126 122.502 120.400 -0.040 0.000 2.118 100 K HA 0.397 4.718 4.320 0.001 0.000 0.264 100 K C -2.661 173.896 176.600 -0.071 0.000 1.000 100 K CA -2.524 53.734 56.287 -0.049 0.000 0.929 100 K CB -0.019 32.455 32.500 -0.043 0.000 1.021 100 K HN 0.273 nan 8.250 nan 0.000 0.463 101 P HA 0.048 nan 4.420 nan 0.000 0.268 101 P C 0.605 177.841 177.300 -0.107 0.000 1.205 101 P CA 0.775 63.811 63.100 -0.105 0.000 0.771 101 P CB 0.529 32.175 31.700 -0.089 0.000 0.858 102 G N 1.162 109.877 108.800 -0.140 0.000 2.307 102 G HA2 -0.184 3.776 3.960 0.001 0.000 0.210 102 G HA3 -0.184 3.776 3.960 0.001 0.000 0.210 102 G C 0.363 175.184 174.900 -0.131 0.000 1.005 102 G CA 0.198 45.222 45.100 -0.126 0.000 0.634 102 G HN 0.795 nan 8.290 nan 0.000 0.496 103 T N -0.566 113.915 114.554 -0.122 0.000 2.874 103 T HA 0.715 5.065 4.350 0.001 0.000 0.281 103 T C 1.713 176.346 174.700 -0.111 0.000 0.994 103 T CA -0.051 61.991 62.100 -0.098 0.000 1.015 103 T CB 1.710 70.541 68.868 -0.063 0.000 1.028 103 T HN 0.234 nan 8.240 nan 0.000 0.523 104 I N 0.534 121.085 120.570 -0.032 0.000 2.142 104 I HA -0.139 4.032 4.170 0.001 0.000 0.240 104 I C 3.081 179.255 176.117 0.095 0.000 1.078 104 I CA 1.369 62.725 61.300 0.093 0.000 1.343 104 I CB -0.290 37.810 38.000 0.166 0.000 1.046 104 I HN 0.670 nan 8.210 nan 0.000 0.405 105 R N 0.417 120.952 120.500 0.058 0.000 2.148 105 R HA -0.056 4.284 4.340 0.001 0.000 0.223 105 R C 2.357 178.647 176.300 -0.017 0.000 1.088 105 R CA 1.156 57.288 56.100 0.053 0.000 0.985 105 R CB -0.533 29.794 30.300 0.045 0.000 0.880 105 R HN 0.455 nan 8.270 nan 0.000 0.451 106 G N 0.825 109.583 108.800 -0.070 0.000 2.422 106 G HA2 -0.209 3.752 3.960 0.001 0.000 0.218 106 G HA3 -0.209 3.752 3.960 0.001 0.000 0.218 106 G C 0.824 175.615 174.900 -0.181 0.000 1.140 106 G CA 0.688 45.726 45.100 -0.103 0.000 0.775 106 G HN 0.195 nan 8.290 nan 0.000 0.545 107 D N -0.198 119.996 120.400 -0.343 0.000 2.240 107 D HA 0.065 4.705 4.640 0.001 0.000 0.206 107 D C 1.346 177.280 176.300 -0.609 0.000 0.963 107 D CA 0.498 54.134 54.000 -0.607 0.000 0.863 107 D CB 0.003 40.148 40.800 -1.091 0.000 0.973 107 D HN 0.389 nan 8.370 nan 0.000 0.501 108 F N 0.012 119.962 119.950 -0.001 0.000 2.728 108 F HA 0.202 4.729 4.527 0.000 0.000 0.314 108 F C 0.887 176.693 175.800 0.010 0.000 1.094 108 F CA -0.766 57.238 58.000 0.007 0.000 1.217 108 F CB 0.114 39.124 39.000 0.016 0.000 1.056 108 F HN -0.035 nan 8.300 nan 0.000 0.577 109 C N -1.775 117.606 119.300 0.135 0.000 3.291 109 C HA 0.706 5.167 4.460 0.001 0.000 0.316 109 C C 0.892 175.904 174.990 0.037 0.000 1.391 109 C CA -0.937 58.136 59.018 0.091 0.000 1.394 109 C CB 1.078 28.878 27.740 0.099 0.000 1.744 109 C HN 0.266 nan 8.230 nan 0.000 0.461 110 I N -0.207 120.375 120.570 0.020 0.000 3.812 110 I HA 0.198 4.368 4.170 0.001 0.000 0.292 110 I C 0.817 176.925 176.117 -0.015 0.000 1.206 110 I CA 0.361 61.661 61.300 -0.000 0.000 1.370 110 I CB 0.050 38.049 38.000 -0.002 0.000 1.328 110 I HN 0.762 nan 8.210 nan 0.000 0.453 111 Q N 0.919 120.704 119.800 -0.025 0.000 2.274 111 Q HA 0.236 4.576 4.340 0.001 0.000 0.260 111 Q C 0.655 176.619 176.000 -0.060 0.000 0.974 111 Q CA -0.229 55.545 55.803 -0.047 0.000 0.876 111 Q CB 3.077 31.778 28.738 -0.062 0.000 1.297 111 Q HN 0.070 nan 8.270 nan 0.000 0.446 112 V N 3.605 123.474 119.914 -0.076 0.000 2.568 112 V HA -0.138 3.983 4.120 0.001 0.000 0.253 112 V C 1.348 177.365 176.094 -0.129 0.000 1.072 112 V CA 2.744 64.987 62.300 -0.094 0.000 1.084 112 V CB -0.395 31.351 31.823 -0.129 0.000 0.676 112 V HN 0.971 nan 8.190 nan 0.000 0.469 113 G N -0.422 108.279 108.800 -0.165 0.000 2.650 113 G HA2 -0.031 3.929 3.960 0.001 0.000 0.214 113 G HA3 -0.031 3.929 3.960 0.001 0.000 0.214 113 G C 0.914 175.582 174.900 -0.386 0.000 1.136 113 G CA -0.099 44.858 45.100 -0.239 0.000 0.789 113 G HN 0.417 nan 8.290 nan 0.000 0.536 114 R N 0.898 121.255 120.500 -0.238 0.000 2.644 114 R HA 0.137 4.477 4.340 0.001 0.000 0.271 114 R C -0.400 175.895 176.300 -0.009 0.000 1.687 114 R CA -0.416 55.562 56.100 -0.203 0.000 1.655 114 R CB 0.210 30.408 30.300 -0.170 0.000 1.285 114 R HN 0.379 nan 8.270 nan 0.000 0.643 115 N N 1.759 120.504 118.700 0.075 0.000 2.380 115 N HA 0.014 4.754 4.740 0.001 0.000 0.255 115 N C 1.193 176.794 175.510 0.151 0.000 1.158 115 N CA -0.322 52.788 53.050 0.099 0.000 0.878 115 N CB -0.469 38.060 38.487 0.071 0.000 1.138 115 N HN 0.613 nan 8.380 nan 0.000 0.509 116 I N -3.780 116.898 120.570 0.180 0.000 3.349 116 I HA -0.397 3.773 4.170 0.001 0.000 0.216 116 I C -0.347 175.861 176.117 0.152 0.000 0.537 116 I CA 1.493 62.895 61.300 0.170 0.000 1.300 116 I CB -1.161 36.920 38.000 0.135 0.000 1.051 116 I HN 0.330 nan 8.210 nan 0.000 0.335 117 I N -0.673 119.992 120.570 0.158 0.000 3.004 117 I HA 0.572 4.743 4.170 0.001 0.000 0.305 117 I C -0.924 175.289 176.117 0.160 0.000 1.312 117 I CA -0.897 60.480 61.300 0.129 0.000 0.992 117 I CB 2.170 40.238 38.000 0.113 0.000 1.282 117 I HN 0.275 nan 8.210 nan 0.000 0.449 118 H N 3.824 122.922 119.070 0.047 0.000 2.637 118 H HA 0.817 5.373 4.556 0.000 0.000 0.363 118 H C -1.040 174.292 175.328 0.006 0.000 1.131 118 H CA -0.311 55.792 56.048 0.091 0.000 1.183 118 H CB 2.145 31.986 29.762 0.131 0.000 1.637 118 H HN 0.719 nan 8.280 nan 0.000 0.531 119 G N 2.230 110.525 108.800 -0.841 0.000 2.701 119 G HA2 0.392 4.353 3.960 0.001 0.000 0.300 119 G HA3 0.392 4.353 3.960 0.001 0.000 0.300 119 G C -1.089 173.544 174.900 -0.445 0.000 1.410 119 G CA -0.834 43.983 45.100 -0.472 0.000 1.014 119 G HN 0.683 nan 8.290 nan 0.000 0.509 120 S N 0.560 116.217 115.700 -0.072 0.000 2.558 120 S HA 0.098 4.568 4.470 0.001 0.000 0.288 120 S C 1.094 175.723 174.600 0.047 0.000 1.318 120 S CA 0.372 58.642 58.200 0.117 0.000 1.056 120 S CB 1.145 64.462 63.200 0.195 0.000 0.853 120 S HN 0.813 nan 8.310 nan 0.000 0.505 121 D N 0.096 120.544 120.400 0.081 0.000 2.348 121 D HA 0.052 4.693 4.640 0.001 0.000 0.211 121 D C 0.527 176.861 176.300 0.057 0.000 0.998 121 D CA 0.130 54.166 54.000 0.061 0.000 0.873 121 D CB -0.004 40.841 40.800 0.076 0.000 0.925 121 D HN 0.420 nan 8.370 nan 0.000 0.524 122 S N -1.979 113.759 115.700 0.064 0.000 2.615 122 S HA 0.346 4.816 4.470 0.001 0.000 0.269 122 S C 0.619 175.253 174.600 0.056 0.000 1.161 122 S CA -0.500 57.732 58.200 0.053 0.000 0.817 122 S CB 1.395 64.624 63.200 0.049 0.000 1.131 122 S HN -0.193 nan 8.310 nan 0.000 0.467 123 V N 1.828 121.769 119.914 0.045 0.000 2.332 123 V HA -0.151 3.970 4.120 0.001 0.000 0.248 123 V C 2.751 178.874 176.094 0.047 0.000 1.055 123 V CA 2.385 64.711 62.300 0.043 0.000 1.038 123 V CB -0.883 30.960 31.823 0.033 0.000 0.651 123 V HN 0.992 nan 8.190 nan 0.000 0.450 124 K N -0.091 120.334 120.400 0.042 0.000 2.026 124 K HA -0.174 4.147 4.320 0.001 0.000 0.208 124 K C 2.386 179.015 176.600 0.048 0.000 1.048 124 K CA 1.852 58.163 56.287 0.039 0.000 0.929 124 K CB -0.210 32.309 32.500 0.032 0.000 0.713 124 K HN 0.432 nan 8.250 nan 0.000 0.439 125 S N 0.452 116.188 115.700 0.059 0.000 2.382 125 S HA -0.119 4.352 4.470 0.001 0.000 0.228 125 S C 1.938 176.599 174.600 0.101 0.000 1.027 125 S CA 1.077 59.320 58.200 0.072 0.000 0.991 125 S CB -0.189 63.066 63.200 0.092 0.000 0.823 125 S HN 0.507 nan 8.310 nan 0.000 0.469 126 A N 1.964 124.851 122.820 0.112 0.000 1.877 126 A HA -0.133 4.188 4.320 0.001 0.000 0.216 126 A C 2.059 179.714 177.584 0.118 0.000 1.186 126 A CA 1.318 53.441 52.037 0.145 0.000 0.620 126 A CB -0.507 18.563 19.000 0.116 0.000 0.822 126 A HN 0.326 nan 8.150 nan 0.000 0.443 127 E N -0.129 120.119 120.200 0.080 0.000 2.153 127 E HA -0.191 4.159 4.350 0.001 0.000 0.194 127 E C 1.949 178.585 176.600 0.061 0.000 0.988 127 E CA 1.305 57.744 56.400 0.065 0.000 0.811 127 E CB -0.289 29.438 29.700 0.045 0.000 0.746 127 E HN 0.717 nan 8.360 nan 0.000 0.466 128 K N 1.104 121.535 120.400 0.052 0.000 2.062 128 K HA -0.130 4.190 4.320 0.001 0.000 0.205 128 K C 1.771 178.393 176.600 0.037 0.000 1.051 128 K CA 1.076 57.383 56.287 0.034 0.000 0.941 128 K CB 0.098 32.608 32.500 0.016 0.000 0.719 128 K HN 0.056 nan 8.250 nan 0.000 0.440 129 E N 0.566 120.797 120.200 0.051 0.000 2.107 129 E HA -0.110 4.240 4.350 0.001 0.000 0.191 129 E C 2.072 178.667 176.600 -0.007 0.000 0.982 129 E CA 0.979 57.388 56.400 0.015 0.000 0.809 129 E CB -0.026 29.675 29.700 0.002 0.000 0.756 129 E HN 0.306 nan 8.360 nan 0.000 0.459 130 I N 0.901 121.522 120.570 0.085 0.000 2.226 130 I HA -0.275 3.895 4.170 0.001 0.000 0.245 130 I C 2.243 178.492 176.117 0.219 0.000 1.100 130 I CA 0.942 62.364 61.300 0.203 0.000 1.374 130 I CB -0.151 37.948 38.000 0.165 0.000 1.057 130 I HN 0.017 nan 8.210 nan 0.000 0.413 131 S N 0.756 116.532 115.700 0.127 0.000 2.383 131 S HA -0.155 4.316 4.470 0.001 0.000 0.227 131 S C 1.879 176.524 174.600 0.075 0.000 1.026 131 S CA 1.104 59.362 58.200 0.097 0.000 0.981 131 S CB -0.361 62.870 63.200 0.053 0.000 0.818 131 S HN 0.327 nan 8.310 nan 0.000 0.472 132 L N -0.081 121.172 121.223 0.049 0.000 2.109 132 L HA 0.095 4.436 4.340 0.001 0.000 0.207 132 L C 1.580 178.409 176.870 -0.068 0.000 1.086 132 L CA 1.574 56.389 54.840 -0.041 0.000 0.760 132 L CB -0.466 41.517 42.059 -0.128 0.000 0.910 132 L HN 0.339 nan 8.230 nan 0.000 0.437 133 W N -1.708 119.517 121.300 -0.125 0.000 2.812 133 W HA 0.218 4.879 4.660 0.000 0.000 0.263 133 W C 0.226 176.494 176.519 -0.418 0.000 1.284 133 W CA -0.209 56.980 57.345 -0.260 0.000 1.430 133 W CB 0.046 29.223 29.460 -0.473 0.000 1.088 133 W HN -0.133 nan 8.180 nan 0.000 0.623 134 F N 0.492 120.548 119.950 0.177 0.000 2.551 134 F HA 0.386 4.914 4.527 0.001 0.000 0.316 134 F C 0.380 176.214 175.800 0.056 0.000 1.089 134 F CA -1.596 56.474 58.000 0.117 0.000 0.915 134 F CB 1.290 40.367 39.000 0.127 0.000 1.186 134 F HN -0.557 nan 8.300 nan 0.000 0.456 135 K N 3.005 123.545 120.400 0.233 0.000 2.154 135 K HA 0.234 4.554 4.320 0.001 0.000 0.264 135 K C -1.869 174.813 176.600 0.137 0.000 1.008 135 K CA -1.372 54.993 56.287 0.130 0.000 0.937 135 K CB 0.820 33.370 32.500 0.083 0.000 1.002 135 K HN 0.229 nan 8.250 nan 0.000 0.469 136 P HA -0.239 nan 4.420 nan 0.000 0.217 136 P C 0.719 178.048 177.300 0.049 0.000 1.148 136 P CA 1.211 64.347 63.100 0.060 0.000 0.828 136 P CB 0.183 31.906 31.700 0.040 0.000 0.783 137 E N 0.254 120.486 120.200 0.053 0.000 2.418 137 E HA -0.162 4.189 4.350 0.001 0.000 0.197 137 E C 1.143 177.774 176.600 0.051 0.000 1.026 137 E CA 0.993 57.419 56.400 0.043 0.000 0.862 137 E CB -0.681 29.041 29.700 0.037 0.000 0.799 137 E HN 0.399 nan 8.360 nan 0.000 0.518 138 E N 0.627 120.878 120.200 0.085 0.000 2.435 138 E HA 0.125 4.475 4.350 0.001 0.000 0.195 138 E C 0.297 176.897 176.600 -0.000 0.000 1.029 138 E CA -0.045 56.418 56.400 0.105 0.000 0.865 138 E CB 0.286 30.156 29.700 0.283 0.000 0.833 138 E HN 0.210 nan 8.360 nan 0.000 0.510 139 L N 2.534 123.736 121.223 -0.034 0.000 2.278 139 L HA 0.214 4.555 4.340 0.001 0.000 0.287 139 L C -0.113 176.740 176.870 -0.029 0.000 1.072 139 L CA -0.334 54.450 54.840 -0.093 0.000 0.819 139 L CB 1.032 43.039 42.059 -0.087 0.000 1.176 139 L HN -0.131 nan 8.230 nan 0.000 0.435 140 V N 2.908 122.818 119.914 -0.008 0.000 2.465 140 V HA 0.196 4.316 4.120 0.001 0.000 0.279 140 V C 0.065 176.241 176.094 0.136 0.000 1.045 140 V CA -0.745 61.594 62.300 0.065 0.000 0.938 140 V CB 1.626 33.487 31.823 0.064 0.000 0.986 140 V HN 0.591 nan 8.190 nan 0.000 0.467 141 D N 4.890 125.361 120.400 0.119 0.000 2.232 141 D HA 0.587 5.228 4.640 0.001 0.000 0.242 141 D C -0.686 175.741 176.300 0.211 0.000 1.093 141 D CA 0.223 54.281 54.000 0.096 0.000 0.845 141 D CB 1.691 42.514 40.800 0.037 0.000 1.124 141 D HN 0.659 nan 8.370 nan 0.000 0.467 142 Y N -1.195 119.090 120.300 -0.026 0.000 2.732 142 Y HA 0.385 4.935 4.550 0.001 0.000 0.342 142 Y C -1.737 174.157 175.900 -0.010 0.000 1.203 142 Y CA -1.313 56.777 58.100 -0.017 0.000 1.092 142 Y CB 1.150 39.604 38.460 -0.011 0.000 1.345 142 Y HN 0.089 nan 8.280 nan 0.000 0.458 143 K N 1.776 122.167 120.400 -0.014 0.000 2.221 143 K HA 0.698 5.018 4.320 0.001 0.000 0.258 143 K C -0.913 175.721 176.600 0.057 0.000 0.944 143 K CA -0.775 55.448 56.287 -0.107 0.000 0.823 143 K CB 1.685 34.128 32.500 -0.096 0.000 1.113 143 K HN 0.813 nan 8.250 nan 0.000 0.431 144 S N 1.892 117.625 115.700 0.055 0.000 2.564 144 S HA -0.013 4.458 4.470 0.001 0.000 0.278 144 S C 1.380 176.101 174.600 0.202 0.000 1.333 144 S CA -0.835 57.481 58.200 0.193 0.000 1.048 144 S CB 0.491 63.824 63.200 0.221 0.000 0.900 144 S HN 0.865 nan 8.310 nan 0.000 0.505 145 C N 1.111 120.529 119.300 0.197 0.000 2.437 145 C HA 0.235 4.695 4.460 0.001 0.000 0.283 145 C C 1.867 177.000 174.990 0.237 0.000 1.424 145 C CA 0.200 59.330 59.018 0.185 0.000 1.782 145 C CB -1.819 26.015 27.740 0.157 0.000 1.833 145 C HN 0.840 nan 8.230 nan 0.000 0.532 146 A N -0.730 122.240 122.820 0.250 0.000 2.345 146 A HA 0.184 4.504 4.320 0.001 0.000 0.225 146 A C 1.647 179.384 177.584 0.255 0.000 1.243 146 A CA 0.534 52.755 52.037 0.306 0.000 0.875 146 A CB -1.103 18.029 19.000 0.220 0.000 0.929 146 A HN 0.771 nan 8.150 nan 0.000 0.502 147 H N 0.987 120.146 119.070 0.147 0.000 2.321 147 H HA -0.182 4.374 4.556 0.001 0.000 0.295 147 H C 1.004 176.390 175.328 0.098 0.000 1.102 147 H CA 2.417 58.558 56.048 0.156 0.000 1.266 147 H CB 0.179 30.018 29.762 0.127 0.000 1.363 147 H HN 0.382 nan 8.280 nan 0.000 0.492 148 D N -1.036 119.392 120.400 0.046 0.000 2.371 148 D HA -0.114 4.526 4.640 0.001 0.000 0.221 148 D C 1.130 177.148 176.300 -0.470 0.000 0.986 148 D CA 0.660 54.522 54.000 -0.230 0.000 0.899 148 D CB -0.327 40.258 40.800 -0.358 0.000 0.902 148 D HN 0.609 nan 8.370 nan 0.000 0.530 149 W N -0.231 121.057 121.300 -0.019 0.000 3.114 149 W HA 0.098 4.759 4.660 0.001 0.000 0.279 149 W C 1.842 178.275 176.519 -0.144 0.000 1.277 149 W CA -0.188 57.122 57.345 -0.058 0.000 1.630 149 W CB 0.443 29.881 29.460 -0.036 0.000 1.087 149 W HN -0.219 nan 8.180 nan 0.000 0.637 150 V N -1.441 118.419 119.914 -0.090 0.000 3.085 150 V HA 0.052 4.172 4.120 0.001 0.000 0.245 150 V C -0.388 175.314 176.094 -0.654 0.000 1.114 150 V CA 0.798 62.853 62.300 -0.407 0.000 1.108 150 V CB -0.323 31.146 31.823 -0.590 0.000 0.798 150 V HN -0.146 nan 8.190 nan 0.000 0.471 151 Y N 0.033 120.211 120.300 -0.204 0.000 2.499 151 Y HA 0.516 5.066 4.550 0.001 0.000 0.347 151 Y C 0.555 176.366 175.900 -0.148 0.000 0.987 151 Y CA -1.586 56.397 58.100 -0.194 0.000 1.044 151 Y CB 1.033 39.299 38.460 -0.322 0.000 1.245 151 Y HN 0.075 nan 8.280 nan 0.000 0.461 152 E N 0.000 120.250 120.200 0.084 0.000 2.725 152 E HA 0.000 4.350 4.350 0.001 0.000 0.291 152 E CA 0.000 56.411 56.400 0.019 0.000 0.976 152 E CB 0.000 29.717 29.700 0.029 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440