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 2eui_1_B DATA FIRST_RESID 2 DATA SEQUENCE RIVQATLEHL DLLAPLFVKY REFYGXLSYP ESSRKFLEKR LRRKESVIYL DATA SEQUENCE ALAXXXDRLL GFCQLYPSFS SLSLKRVWIL NDIYVAEEAR RQLVADHLLQ DATA SEQUENCE HAKQXARETH AVRXRVSTSV XNEVAQKVYE SIGFREDQEF KNYTLPISD 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.244 176.300 -0.094 0.000 0.893 2 R CA 0.000 56.058 56.100 -0.070 0.000 0.921 2 R CB 0.000 30.274 30.300 -0.043 0.000 0.687 3 I N 5.006 125.489 120.570 -0.146 0.000 2.404 3 I HA 0.541 4.711 4.170 0.000 0.000 0.293 3 I C -0.192 175.742 176.117 -0.305 0.000 0.992 3 I CA -0.826 60.307 61.300 -0.278 0.000 1.149 3 I CB 1.702 39.384 38.000 -0.531 0.000 1.315 3 I HN 0.307 nan 8.210 nan 0.000 0.446 4 V N 5.019 124.821 119.914 -0.185 0.000 2.971 4 V HA 0.326 4.446 4.120 0.000 0.000 0.309 4 V C -0.122 175.977 176.094 0.008 0.000 1.130 4 V CA -0.954 61.302 62.300 -0.073 0.000 0.964 4 V CB 2.138 33.937 31.823 -0.041 0.000 1.029 4 V HN 0.786 nan 8.190 nan 0.000 0.427 5 Q N 2.376 122.234 119.800 0.096 0.000 2.311 5 Q HA 0.524 4.864 4.340 0.000 0.000 0.272 5 Q C 0.263 176.158 176.000 -0.176 0.000 1.012 5 Q CA -0.056 55.726 55.803 -0.036 0.000 0.891 5 Q CB 1.161 29.868 28.738 -0.051 0.000 1.201 5 Q HN 1.064 nan 8.270 nan 0.000 0.391 6 A N 3.994 126.654 122.820 -0.267 0.000 2.477 6 A HA 0.273 4.593 4.320 0.000 0.000 0.246 6 A C 0.051 177.562 177.584 -0.122 0.000 1.078 6 A CA 0.158 52.000 52.037 -0.326 0.000 0.770 6 A CB 0.854 19.692 19.000 -0.270 0.000 1.011 6 A HN 0.787 nan 8.150 nan 0.000 0.494 7 T N 0.962 115.587 114.554 0.119 0.000 2.910 7 T HA 0.409 4.759 4.350 0.000 0.000 0.287 7 T C 0.997 175.785 174.700 0.147 0.000 1.050 7 T CA -0.508 61.696 62.100 0.174 0.000 1.011 7 T CB 0.842 69.847 68.868 0.228 0.000 1.195 7 T HN 0.434 nan 8.240 nan 0.000 0.540 8 L N 1.461 122.713 121.223 0.048 0.000 2.362 8 L HA 0.128 4.468 4.340 0.000 0.000 0.219 8 L C 1.861 178.727 176.870 -0.007 0.000 1.134 8 L CA 1.671 56.516 54.840 0.008 0.000 0.807 8 L CB -0.581 41.471 42.059 -0.012 0.000 0.927 8 L HN 0.599 nan 8.230 nan 0.000 0.447 9 E N -1.898 118.278 120.200 -0.040 0.000 2.427 9 E HA -0.091 4.259 4.350 0.000 0.000 0.196 9 E C 1.342 177.816 176.600 -0.209 0.000 1.028 9 E CA 0.647 56.958 56.400 -0.149 0.000 0.864 9 E CB -0.075 29.483 29.700 -0.236 0.000 0.813 9 E HN 0.587 nan 8.360 nan 0.000 0.514 10 H N -1.192 117.857 119.070 -0.035 0.000 2.575 10 H HA 0.143 4.699 4.556 0.000 0.000 0.267 10 H C 1.404 176.705 175.328 -0.045 0.000 0.966 10 H CA -0.154 55.872 56.048 -0.036 0.000 1.165 10 H CB 0.305 30.042 29.762 -0.043 0.000 1.433 10 H HN 0.008 nan 8.280 nan 0.000 0.544 11 L N 1.252 122.507 121.223 0.053 0.000 2.010 11 L HA -0.273 4.067 4.340 0.000 0.000 0.219 11 L C 1.446 178.324 176.870 0.014 0.000 1.077 11 L CA 1.958 56.802 54.840 0.007 0.000 0.773 11 L CB -0.484 41.571 42.059 -0.007 0.000 0.892 11 L HN 0.273 nan 8.230 nan 0.000 0.436 12 D N -0.859 119.551 120.400 0.017 0.000 2.133 12 D HA -0.231 4.409 4.640 0.000 0.000 0.195 12 D C 2.190 178.511 176.300 0.035 0.000 0.997 12 D CA 1.784 55.798 54.000 0.023 0.000 0.840 12 D CB -0.194 40.615 40.800 0.014 0.000 0.947 12 D HN 0.351 nan 8.370 nan 0.000 0.452 13 L N 0.381 121.630 121.223 0.044 0.000 2.109 13 L HA -0.042 4.298 4.340 0.000 0.000 0.207 13 L C 2.066 178.968 176.870 0.053 0.000 1.086 13 L CA 1.015 55.890 54.840 0.058 0.000 0.760 13 L CB -0.386 41.721 42.059 0.080 0.000 0.910 13 L HN -0.017 nan 8.230 nan 0.000 0.437 14 L N -0.399 120.838 121.223 0.023 0.000 2.131 14 L HA 0.116 4.456 4.340 0.000 0.000 0.206 14 L C 2.481 179.330 176.870 -0.035 0.000 1.087 14 L CA 1.793 56.604 54.840 -0.048 0.000 0.767 14 L CB -1.064 40.906 42.059 -0.148 0.000 0.917 14 L HN 0.208 nan 8.230 nan 0.000 0.441 15 A N 1.259 124.083 122.820 0.007 0.000 1.884 15 A HA -0.189 4.131 4.320 0.000 0.000 0.219 15 A C 0.121 177.792 177.584 0.145 0.000 1.197 15 A CA 2.386 54.474 52.037 0.084 0.000 0.637 15 A CB -2.351 16.695 19.000 0.077 0.000 0.827 15 A HN 0.539 nan 8.150 nan 0.000 0.450 16 P HA -0.116 nan 4.420 nan 0.000 0.216 16 P C 1.599 178.985 177.300 0.144 0.000 1.153 16 P CA 1.069 64.237 63.100 0.113 0.000 0.848 16 P CB -0.159 31.596 31.700 0.092 0.000 0.787 17 L N -1.422 119.904 121.223 0.172 0.000 2.201 17 L HA -0.012 4.328 4.340 0.000 0.000 0.212 17 L C 2.365 179.417 176.870 0.303 0.000 1.105 17 L CA 1.332 56.338 54.840 0.277 0.000 0.775 17 L CB -1.565 40.702 42.059 0.346 0.000 0.913 17 L HN -0.204 nan 8.230 nan 0.000 0.440 18 F N -1.053 118.885 119.950 -0.019 0.000 2.163 18 F HA -0.116 4.411 4.527 0.000 0.000 0.297 18 F C 2.161 178.038 175.800 0.129 0.000 1.094 18 F CA 1.569 59.543 58.000 -0.044 0.000 1.290 18 F CB -0.498 38.379 39.000 -0.205 0.000 1.017 18 F HN -0.101 nan 8.300 nan 0.000 0.483 19 V N 0.756 120.702 119.914 0.053 0.000 2.343 19 V HA -0.287 3.834 4.120 0.000 0.000 0.247 19 V C 2.389 178.434 176.094 -0.082 0.000 1.051 19 V CA 1.982 64.249 62.300 -0.055 0.000 1.036 19 V CB -0.691 31.152 31.823 0.033 0.000 0.654 19 V HN 0.246 nan 8.190 nan 0.000 0.451 20 K N -0.756 119.625 120.400 -0.031 0.000 2.209 20 K HA -0.198 4.122 4.320 0.000 0.000 0.204 20 K C 2.150 178.574 176.600 -0.292 0.000 1.048 20 K CA 1.688 57.938 56.287 -0.062 0.000 0.940 20 K CB -0.292 32.256 32.500 0.081 0.000 0.729 20 K HN 0.656 nan 8.250 nan 0.000 0.451 21 Y N 1.713 121.643 120.300 -0.616 0.000 2.220 21 Y HA -0.118 4.432 4.550 0.000 0.000 0.291 21 Y C 1.991 177.830 175.900 -0.103 0.000 1.129 21 Y CA 1.238 58.913 58.100 -0.709 0.000 1.161 21 Y CB -0.062 38.163 38.460 -0.391 0.000 0.997 21 Y HN -0.135 nan 8.280 nan 0.000 0.522 22 R N 0.402 120.614 120.500 -0.479 0.000 2.075 22 R HA -0.116 4.225 4.340 0.000 0.000 0.232 22 R C 2.183 178.353 176.300 -0.216 0.000 1.126 22 R CA 1.711 57.538 56.100 -0.454 0.000 0.963 22 R CB -0.298 29.767 30.300 -0.392 0.000 0.858 22 R HN 0.493 nan 8.270 nan 0.000 0.435 23 E N 0.148 120.259 120.200 -0.149 0.000 2.085 23 E HA -0.223 4.127 4.350 0.000 0.000 0.194 23 E C 1.691 178.253 176.600 -0.064 0.000 0.994 23 E CA 1.148 57.496 56.400 -0.087 0.000 0.801 23 E CB -0.206 29.465 29.700 -0.049 0.000 0.743 23 E HN 0.221 nan 8.360 nan 0.000 0.453 24 F N 0.456 120.286 119.950 -0.200 0.000 2.161 24 F HA -0.222 4.306 4.527 0.001 0.000 0.300 24 F C 1.280 176.867 175.800 -0.356 0.000 1.089 24 F CA 1.319 59.181 58.000 -0.231 0.000 1.282 24 F CB -0.119 38.761 39.000 -0.200 0.000 1.010 24 F HN -0.019 nan 8.300 nan 0.000 0.485 25 Y N 1.138 121.286 120.300 -0.253 0.000 2.537 25 Y HA 0.375 4.925 4.550 -0.000 0.000 0.303 25 Y C 1.153 176.902 175.900 -0.251 0.000 1.176 25 Y CA 0.117 58.031 58.100 -0.311 0.000 1.273 25 Y CB -0.424 37.880 38.460 -0.259 0.000 1.110 25 Y HN 0.266 nan 8.280 nan 0.000 0.518 29 S N 0.870 116.450 115.700 -0.200 0.000 2.670 29 S HA 0.128 4.598 4.470 0.000 0.000 0.308 29 S C -0.565 173.920 174.600 -0.191 0.000 1.232 29 S CA 0.177 58.296 58.200 -0.136 0.000 1.126 29 S CB -0.296 62.846 63.200 -0.097 0.000 0.897 29 S HN 0.379 nan 8.310 nan 0.000 0.508 30 Y N 4.352 124.633 120.300 -0.032 0.000 2.958 30 Y HA 0.330 4.880 4.550 -0.000 0.000 0.336 30 Y C -1.664 174.252 175.900 0.026 0.000 1.160 30 Y CA -2.119 55.979 58.100 -0.003 0.000 1.292 30 Y CB 0.572 39.029 38.460 -0.005 0.000 1.306 30 Y HN 0.527 nan 8.280 nan 0.000 0.547 31 P HA -0.284 nan 4.420 nan 0.000 0.219 31 P C 1.050 178.429 177.300 0.132 0.000 1.161 31 P CA 2.140 65.302 63.100 0.104 0.000 0.909 31 P CB 0.468 32.205 31.700 0.061 0.000 0.793 32 E N -1.135 119.146 120.200 0.136 0.000 2.021 32 E HA -0.073 4.277 4.350 0.000 0.000 0.189 32 E C 2.225 178.913 176.600 0.147 0.000 0.980 32 E CA 1.131 57.605 56.400 0.123 0.000 0.803 32 E CB -0.631 29.132 29.700 0.104 0.000 0.766 32 E HN 0.115 nan 8.360 nan 0.000 0.449 33 S N 1.092 116.889 115.700 0.163 0.000 2.380 33 S HA -0.178 4.292 4.470 0.000 0.000 0.229 33 S C 2.181 176.906 174.600 0.208 0.000 1.043 33 S CA 1.353 59.636 58.200 0.137 0.000 1.038 33 S CB -0.237 62.979 63.200 0.027 0.000 0.872 33 S HN 0.138 nan 8.310 nan 0.000 0.456 34 S N 0.576 116.422 115.700 0.243 0.000 2.402 34 S HA -0.023 4.447 4.470 0.000 0.000 0.229 34 S C 1.900 176.736 174.600 0.393 0.000 1.021 34 S CA 0.657 59.074 58.200 0.363 0.000 0.974 34 S CB -0.180 63.210 63.200 0.317 0.000 0.800 34 S HN 0.362 nan 8.310 nan 0.000 0.484 35 R N 1.488 122.136 120.500 0.247 0.000 2.075 35 R HA 0.080 4.420 4.340 0.000 0.000 0.226 35 R C 2.249 178.624 176.300 0.126 0.000 1.114 35 R CA 1.044 57.238 56.100 0.157 0.000 0.972 35 R CB -0.226 30.143 30.300 0.115 0.000 0.869 35 R HN 0.279 nan 8.270 nan 0.000 0.437 36 K N -0.395 120.092 120.400 0.145 0.000 2.057 36 K HA -0.174 4.146 4.320 0.000 0.000 0.207 36 K C 1.986 178.663 176.600 0.128 0.000 1.049 36 K CA 1.477 57.831 56.287 0.112 0.000 0.931 36 K CB -0.253 32.314 32.500 0.112 0.000 0.714 36 K HN 0.069 nan 8.250 nan 0.000 0.440 37 F N 1.487 121.466 119.950 0.048 0.000 2.134 37 F HA -0.164 4.363 4.527 0.000 0.000 0.299 37 F C 1.685 177.479 175.800 -0.010 0.000 1.097 37 F CA 1.307 59.339 58.000 0.053 0.000 1.264 37 F CB -0.069 39.016 39.000 0.142 0.000 1.001 37 F HN -0.045 nan 8.300 nan 0.000 0.479 38 L N -0.018 121.236 121.223 0.051 0.000 2.056 38 L HA -0.183 4.157 4.340 0.000 0.000 0.207 38 L C 2.518 179.287 176.870 -0.169 0.000 1.078 38 L CA 1.791 56.524 54.840 -0.179 0.000 0.749 38 L CB -0.872 41.039 42.059 -0.246 0.000 0.901 38 L HN 0.235 nan 8.230 nan 0.000 0.433 39 E N 0.752 120.899 120.200 -0.088 0.000 2.058 39 E HA -0.257 4.093 4.350 0.000 0.000 0.194 39 E C 2.149 178.691 176.600 -0.095 0.000 0.997 39 E CA 1.404 57.761 56.400 -0.073 0.000 0.801 39 E CB 0.138 29.820 29.700 -0.030 0.000 0.746 39 E HN 0.377 nan 8.360 nan 0.000 0.450 40 K N -0.048 120.284 120.400 -0.114 0.000 2.057 40 K HA -0.140 4.180 4.320 0.000 0.000 0.206 40 K C 2.378 178.879 176.600 -0.166 0.000 1.050 40 K CA 1.008 57.220 56.287 -0.124 0.000 0.935 40 K CB -0.127 32.301 32.500 -0.120 0.000 0.715 40 K HN -0.074 nan 8.250 nan 0.000 0.439 41 R N 1.319 121.657 120.500 -0.270 0.000 2.091 41 R HA -0.066 4.274 4.340 0.000 0.000 0.238 41 R C 2.130 178.339 176.300 -0.151 0.000 1.136 41 R CA 1.235 57.189 56.100 -0.244 0.000 0.959 41 R CB -0.676 29.414 30.300 -0.349 0.000 0.856 41 R HN 0.145 nan 8.270 nan 0.000 0.437 42 L N -0.615 120.517 121.223 -0.151 0.000 2.027 42 L HA -0.117 4.223 4.340 0.000 0.000 0.206 42 L C 2.646 179.472 176.870 -0.073 0.000 1.074 42 L CA 1.574 56.348 54.840 -0.110 0.000 0.745 42 L CB -0.349 41.648 42.059 -0.104 0.000 0.898 42 L HN 0.157 nan 8.230 nan 0.000 0.433 43 R N 0.074 120.533 120.500 -0.067 0.000 2.115 43 R HA -0.086 4.254 4.340 0.000 0.000 0.230 43 R C 2.076 178.355 176.300 -0.036 0.000 1.111 43 R CA 1.118 57.192 56.100 -0.044 0.000 0.976 43 R CB 0.074 30.350 30.300 -0.040 0.000 0.870 43 R HN 0.295 nan 8.270 nan 0.000 0.445 44 R N 0.238 120.711 120.500 -0.045 0.000 2.317 44 R HA 0.103 4.444 4.340 0.000 0.000 0.208 44 R C -0.089 176.203 176.300 -0.014 0.000 0.914 44 R CA 0.070 56.153 56.100 -0.029 0.000 1.060 44 R CB 0.273 30.551 30.300 -0.036 0.000 1.015 44 R HN 0.053 nan 8.270 nan 0.000 0.498 45 K N 1.010 121.396 120.400 -0.022 0.000 3.257 45 K HA -0.215 4.105 4.320 0.000 0.000 0.270 45 K C -0.476 176.138 176.600 0.023 0.000 0.984 45 K CA 0.796 57.081 56.287 -0.003 0.000 0.739 45 K CB -1.121 31.390 32.500 0.017 0.000 1.351 45 K HN 0.450 nan 8.250 nan 0.000 0.463 46 E N 0.185 120.391 120.200 0.011 0.000 2.465 46 E HA 0.041 4.391 4.350 0.000 0.000 0.195 46 E C 0.182 176.859 176.600 0.128 0.000 1.028 46 E CA 0.275 56.709 56.400 0.058 0.000 0.899 46 E CB 0.496 30.212 29.700 0.026 0.000 1.032 46 E HN 0.513 nan 8.360 nan 0.000 0.468 47 S N -1.435 114.301 115.700 0.059 0.000 2.656 47 S HA 0.411 4.881 4.470 0.000 0.000 0.265 47 S C -1.240 173.313 174.600 -0.079 0.000 1.132 47 S CA -0.965 57.237 58.200 0.004 0.000 0.819 47 S CB 1.673 64.760 63.200 -0.188 0.000 1.119 47 S HN -0.097 nan 8.310 nan 0.000 0.476 48 V N 1.392 121.199 119.914 -0.179 0.000 2.482 48 V HA 0.537 4.657 4.120 0.000 0.000 0.295 48 V C -0.968 174.851 176.094 -0.459 0.000 1.026 48 V CA -0.444 61.638 62.300 -0.365 0.000 0.856 48 V CB 1.091 32.605 31.823 -0.515 0.000 1.001 48 V HN 0.820 nan 8.190 nan 0.000 0.424 49 I N 5.057 125.358 120.570 -0.447 0.000 2.362 49 I HA 0.476 4.646 4.170 0.000 0.000 0.289 49 I C -1.105 174.791 176.117 -0.369 0.000 0.994 49 I CA -0.634 60.476 61.300 -0.317 0.000 1.158 49 I CB 1.439 39.299 38.000 -0.234 0.000 1.315 49 I HN 0.452 nan 8.210 nan 0.000 0.451 50 Y N 6.295 126.568 120.300 -0.045 0.000 2.328 50 Y HA 0.537 5.087 4.550 0.000 0.000 0.337 50 Y C -0.070 175.794 175.900 -0.060 0.000 1.008 50 Y CA -0.644 57.406 58.100 -0.083 0.000 1.129 50 Y CB 1.289 39.708 38.460 -0.068 0.000 1.185 50 Y HN 0.324 nan 8.280 nan 0.000 0.476 51 L N 3.301 124.541 121.223 0.028 0.000 2.322 51 L HA 0.745 5.085 4.340 0.000 0.000 0.279 51 L C 0.001 176.858 176.870 -0.021 0.000 1.036 51 L CA -1.143 53.695 54.840 -0.003 0.000 0.807 51 L CB 1.454 43.436 42.059 -0.128 0.000 1.226 51 L HN 0.694 nan 8.230 nan 0.000 0.433 52 A N 5.341 128.167 122.820 0.009 0.000 2.341 52 A HA 0.629 4.949 4.320 0.000 0.000 0.326 52 A C -0.448 177.125 177.584 -0.018 0.000 1.402 52 A CA -0.437 51.585 52.037 -0.025 0.000 0.957 52 A CB 0.036 19.023 19.000 -0.021 0.000 1.151 52 A HN 0.605 nan 8.150 nan 0.000 0.533 53 L N 2.137 123.343 121.223 -0.029 0.000 2.322 53 L HA 0.700 5.040 4.340 0.000 0.000 0.279 53 L C 0.736 177.590 176.870 -0.028 0.000 1.036 53 L CA -0.483 54.351 54.840 -0.010 0.000 0.807 53 L CB 1.720 43.785 42.059 0.010 0.000 1.226 53 L HN 0.720 nan 8.230 nan 0.000 0.433 59 R N 2.006 122.518 120.500 0.021 0.000 2.407 59 R HA 0.562 4.902 4.340 0.000 0.000 0.303 59 R C -0.761 175.560 176.300 0.036 0.000 0.981 59 R CA -1.018 55.100 56.100 0.030 0.000 0.905 59 R CB 1.138 31.452 30.300 0.023 0.000 1.099 59 R HN 0.362 nan 8.270 nan 0.000 0.459 60 L N 5.553 126.809 121.223 0.056 0.000 2.698 60 L HA 0.002 4.342 4.340 0.000 0.000 0.272 60 L C 0.602 177.512 176.870 0.067 0.000 1.154 60 L CA 0.624 55.507 54.840 0.071 0.000 0.964 60 L CB 0.229 42.348 42.059 0.100 0.000 1.272 60 L HN 0.860 nan 8.230 nan 0.000 0.483 61 L N 4.291 125.537 121.223 0.039 0.000 2.209 61 L HA 0.314 4.654 4.340 0.000 0.000 0.207 61 L C 1.124 178.003 176.870 0.014 0.000 1.094 61 L CA 0.599 55.446 54.840 0.011 0.000 0.790 61 L CB -0.355 41.689 42.059 -0.026 0.000 0.932 61 L HN 0.816 nan 8.230 nan 0.000 0.447 62 G N -0.861 107.974 108.800 0.058 0.000 2.466 62 G HA2 0.419 4.379 3.960 0.000 0.000 0.291 62 G HA3 0.419 4.379 3.960 0.000 0.000 0.291 62 G C -1.943 173.053 174.900 0.160 0.000 1.460 62 G CA -0.463 44.678 45.100 0.067 0.000 0.791 62 G HN -0.065 nan 8.290 nan 0.000 0.505 63 F N -1.258 118.723 119.950 0.050 0.000 2.662 63 F HA 0.838 5.365 4.527 -0.000 0.000 0.312 63 F C -0.329 175.486 175.800 0.025 0.000 1.113 63 F CA -1.415 56.603 58.000 0.031 0.000 0.951 63 F CB 1.439 40.458 39.000 0.032 0.000 1.344 63 F HN 1.131 nan 8.300 nan 0.000 0.462 64 C N 1.537 120.868 119.300 0.053 0.000 2.880 64 C HA 0.824 5.284 4.460 0.000 0.000 0.320 64 C C -1.404 173.673 174.990 0.145 0.000 1.176 64 C CA -0.401 58.583 59.018 -0.056 0.000 1.390 64 C CB 1.252 28.987 27.740 -0.008 0.000 1.846 64 C HN 1.281 nan 8.230 nan 0.000 0.478 65 Q N 1.977 121.821 119.800 0.073 0.000 2.347 65 Q HA 0.823 5.163 4.340 0.000 0.000 0.271 65 Q C -1.913 174.009 176.000 -0.130 0.000 1.064 65 Q CA -0.559 55.220 55.803 -0.041 0.000 0.800 65 Q CB 1.651 30.368 28.738 -0.035 0.000 1.304 65 Q HN 0.823 nan 8.270 nan 0.000 0.438 66 L N 3.019 124.136 121.223 -0.177 0.000 2.362 66 L HA 0.539 4.879 4.340 0.000 0.000 0.271 66 L C -1.265 175.542 176.870 -0.105 0.000 1.002 66 L CA -0.545 54.269 54.840 -0.044 0.000 0.818 66 L CB 1.421 43.560 42.059 0.135 0.000 1.298 66 L HN 0.578 nan 8.230 nan 0.000 0.420 67 Y N 2.092 122.515 120.300 0.206 0.000 2.420 67 Y HA 0.558 5.108 4.550 0.000 0.000 0.334 67 Y C -2.131 173.800 175.900 0.053 0.000 1.094 67 Y CA -2.325 55.855 58.100 0.133 0.000 1.126 67 Y CB 1.384 39.891 38.460 0.078 0.000 1.217 67 Y HN 0.362 nan 8.280 nan 0.000 0.462 68 P HA 0.216 nan 4.420 nan 0.000 0.285 68 P C -0.688 176.318 177.300 -0.490 0.000 1.259 68 P CA -0.090 62.717 63.100 -0.489 0.000 0.794 68 P CB 2.050 33.495 31.700 -0.425 0.000 0.940 69 S N 1.892 117.115 115.700 -0.795 0.000 2.671 69 S HA 0.816 5.286 4.470 0.000 0.000 0.277 69 S C -1.719 172.330 174.600 -0.918 0.000 1.165 69 S CA -0.518 57.325 58.200 -0.595 0.000 0.822 69 S CB 0.657 63.692 63.200 -0.275 0.000 1.150 69 S HN 0.238 nan 8.310 nan 0.000 0.479 70 F N 0.740 120.588 119.950 -0.170 0.000 2.629 70 F HA 0.641 5.168 4.527 -0.000 0.000 0.316 70 F C 0.214 175.950 175.800 -0.108 0.000 1.081 70 F CA -0.788 57.125 58.000 -0.145 0.000 0.954 70 F CB 2.039 40.972 39.000 -0.112 0.000 1.337 70 F HN 0.442 nan 8.300 nan 0.000 0.474 71 S N 0.277 116.056 115.700 0.131 0.000 2.532 71 S HA 0.314 4.784 4.470 0.000 0.000 0.318 71 S C 0.410 175.055 174.600 0.075 0.000 1.083 71 S CA -0.439 57.799 58.200 0.063 0.000 1.131 71 S CB 0.817 64.046 63.200 0.048 0.000 0.973 71 S HN 0.632 nan 8.310 nan 0.000 0.468 72 S N 5.312 121.044 115.700 0.053 0.000 2.356 72 S HA -0.071 4.399 4.470 0.000 0.000 0.223 72 S C 1.919 176.539 174.600 0.034 0.000 1.032 72 S CA 0.857 59.074 58.200 0.027 0.000 1.005 72 S CB -0.266 62.940 63.200 0.010 0.000 0.867 72 S HN 0.694 nan 8.310 nan 0.000 0.449 73 L N 1.824 123.077 121.223 0.051 0.000 2.021 73 L HA -0.106 4.234 4.340 0.000 0.000 0.215 73 L C 2.251 179.155 176.870 0.056 0.000 1.074 73 L CA 2.126 57.002 54.840 0.061 0.000 0.760 73 L CB -1.819 40.297 42.059 0.096 0.000 0.889 73 L HN 0.475 nan 8.230 nan 0.000 0.433 74 S N -1.967 113.772 115.700 0.065 0.000 2.568 74 S HA 0.249 4.719 4.470 0.000 0.000 0.232 74 S C 0.784 175.414 174.600 0.049 0.000 0.975 74 S CA -0.465 57.770 58.200 0.057 0.000 0.949 74 S CB -0.275 62.967 63.200 0.071 0.000 0.829 74 S HN 0.324 nan 8.310 nan 0.000 0.479 75 L N 0.235 121.485 121.223 0.045 0.000 3.762 75 L HA -0.243 4.097 4.340 0.000 0.000 0.460 75 L C -0.098 176.811 176.870 0.065 0.000 1.255 75 L CA 0.678 55.541 54.840 0.039 0.000 0.783 75 L CB -1.958 40.112 42.059 0.018 0.000 1.600 75 L HN 0.439 nan 8.230 nan 0.000 0.862 76 K N -0.511 119.947 120.400 0.097 0.000 2.499 76 K HA 0.683 5.003 4.320 0.000 0.000 0.277 76 K C -0.382 176.297 176.600 0.131 0.000 1.025 76 K CA -1.227 55.131 56.287 0.117 0.000 0.900 76 K CB 1.843 34.400 32.500 0.094 0.000 1.494 76 K HN 0.066 nan 8.250 nan 0.000 0.442 77 R N 0.520 121.060 120.500 0.066 0.000 2.531 77 R HA 0.437 4.777 4.340 0.000 0.000 0.273 77 R C -0.637 175.502 176.300 -0.268 0.000 1.070 77 R CA -0.638 55.344 56.100 -0.197 0.000 1.112 77 R CB 0.807 30.916 30.300 -0.320 0.000 1.049 77 R HN 0.158 nan 8.270 nan 0.000 0.508 78 V N 2.293 121.905 119.914 -0.504 0.000 2.525 78 V HA 0.256 4.376 4.120 0.000 0.000 0.299 78 V C -1.103 174.692 176.094 -0.498 0.000 1.034 78 V CA -0.845 61.256 62.300 -0.331 0.000 0.863 78 V CB 1.407 33.100 31.823 -0.215 0.000 0.999 78 V HN 0.675 nan 8.190 nan 0.000 0.423 79 W N 4.966 126.236 121.300 -0.049 0.000 2.433 79 W HA 0.698 5.358 4.660 0.000 0.000 0.315 79 W C -0.142 176.389 176.519 0.019 0.000 1.087 79 W CA -0.452 56.877 57.345 -0.026 0.000 1.205 79 W CB 1.321 30.781 29.460 -0.000 0.000 1.288 79 W HN 0.371 nan 8.180 nan 0.000 0.504 80 I N 5.268 125.980 120.570 0.238 0.000 2.330 80 I HA 0.100 4.270 4.170 0.000 0.000 0.286 80 I C -0.315 175.912 176.117 0.184 0.000 1.025 80 I CA -1.076 60.330 61.300 0.177 0.000 1.197 80 I CB 0.637 38.718 38.000 0.136 0.000 1.358 80 I HN 0.110 nan 8.210 nan 0.000 0.467 81 L N 7.105 128.400 121.223 0.121 0.000 2.515 81 L HA 0.118 4.458 4.340 0.000 0.000 0.281 81 L C 0.749 177.630 176.870 0.019 0.000 1.131 81 L CA 0.770 55.637 54.840 0.046 0.000 0.905 81 L CB -0.222 41.801 42.059 -0.060 0.000 1.246 81 L HN 0.509 nan 8.230 nan 0.000 0.463 82 N N 1.587 120.337 118.700 0.084 0.000 2.368 82 N HA 0.072 4.812 4.740 0.000 0.000 0.178 82 N C -0.818 174.773 175.510 0.135 0.000 1.021 82 N CA 0.690 53.836 53.050 0.159 0.000 0.875 82 N CB 0.537 39.243 38.487 0.365 0.000 1.020 82 N HN 0.660 nan 8.380 nan 0.000 0.433 83 D N -0.170 120.267 120.400 0.063 0.000 2.819 83 D HA 0.342 4.982 4.640 0.000 0.000 0.232 83 D C -1.014 175.132 176.300 -0.256 0.000 1.160 83 D CA -0.342 53.605 54.000 -0.088 0.000 0.858 83 D CB 2.527 43.218 40.800 -0.181 0.000 1.610 83 D HN 0.058 nan 8.370 nan 0.000 0.481 84 I N 1.356 121.725 120.570 -0.335 0.000 2.649 84 I HA 0.374 4.544 4.170 0.000 0.000 0.289 84 I C -2.327 173.599 176.117 -0.318 0.000 1.222 84 I CA -0.777 60.303 61.300 -0.366 0.000 1.046 84 I CB 1.813 39.768 38.000 -0.076 0.000 1.272 84 I HN 0.350 nan 8.210 nan 0.000 0.425 85 Y N 6.975 126.833 120.300 -0.736 0.000 2.332 85 Y HA 0.572 5.122 4.550 0.000 0.000 0.325 85 Y C -1.689 174.051 175.900 -0.265 0.000 1.054 85 Y CA -0.635 57.219 58.100 -0.409 0.000 1.119 85 Y CB 1.674 39.949 38.460 -0.308 0.000 1.168 85 Y HN 0.232 nan 8.280 nan 0.000 0.439 86 V N 6.338 125.890 119.914 -0.603 0.000 2.370 86 V HA 0.644 4.764 4.120 0.000 0.000 0.279 86 V C 0.407 176.120 176.094 -0.636 0.000 1.029 86 V CA -0.608 61.426 62.300 -0.443 0.000 0.870 86 V CB 0.928 32.577 31.823 -0.292 0.000 0.984 86 V HN 0.991 nan 8.190 nan 0.000 0.451 87 A N 3.469 126.078 122.820 -0.351 0.000 2.587 87 A HA 0.032 4.352 4.320 0.000 0.000 0.233 87 A C 1.415 178.859 177.584 -0.233 0.000 1.049 87 A CA 0.422 52.320 52.037 -0.232 0.000 0.754 87 A CB -0.129 18.860 19.000 -0.018 0.000 0.977 87 A HN 1.031 nan 8.150 nan 0.000 0.509 88 E N 0.887 120.981 120.200 -0.176 0.000 2.108 88 E HA -0.237 4.113 4.350 0.000 0.000 0.203 88 E C 0.489 177.037 176.600 -0.087 0.000 1.022 88 E CA 2.069 58.394 56.400 -0.126 0.000 0.823 88 E CB -0.041 29.633 29.700 -0.043 0.000 0.744 88 E HN 0.802 nan 8.360 nan 0.000 0.456 89 E N -0.155 120.013 120.200 -0.054 0.000 2.528 89 E HA 0.232 4.582 4.350 0.000 0.000 0.237 89 E C -0.955 175.616 176.600 -0.049 0.000 1.408 89 E CA 0.134 56.510 56.400 -0.039 0.000 1.571 89 E CB 0.789 30.479 29.700 -0.017 0.000 1.395 89 E HN 0.247 nan 8.360 nan 0.000 0.438 90 A N 0.291 123.068 122.820 -0.072 0.000 2.549 90 A HA 0.561 4.881 4.320 0.000 0.000 0.297 90 A C -0.346 177.191 177.584 -0.079 0.000 1.061 90 A CA -0.982 51.012 52.037 -0.072 0.000 0.690 90 A CB 1.144 20.094 19.000 -0.083 0.000 1.287 90 A HN 0.201 nan 8.150 nan 0.000 0.402 91 R N -0.480 119.982 120.500 -0.063 0.000 2.829 91 R HA -0.045 4.295 4.340 0.000 0.000 0.267 91 R C 1.036 177.291 176.300 -0.076 0.000 0.985 91 R CA 0.350 56.415 56.100 -0.057 0.000 1.128 91 R CB 0.266 30.541 30.300 -0.042 0.000 1.010 91 R HN 0.714 nan 8.270 nan 0.000 0.449 92 R N 0.917 121.374 120.500 -0.072 0.000 2.140 92 R HA -0.041 4.299 4.340 0.000 0.000 0.213 92 R C 1.458 177.709 176.300 -0.082 0.000 1.059 92 R CA 1.587 57.631 56.100 -0.093 0.000 1.000 92 R CB 0.239 30.488 30.300 -0.085 0.000 0.910 92 R HN 0.646 nan 8.270 nan 0.000 0.455 93 Q N -0.468 119.301 119.800 -0.052 0.000 2.246 93 Q HA 0.139 4.479 4.340 0.000 0.000 0.222 93 Q C 1.554 177.555 176.000 0.000 0.000 0.851 93 Q CA 0.003 55.785 55.803 -0.034 0.000 0.945 93 Q CB 0.426 29.146 28.738 -0.029 0.000 1.122 93 Q HN 0.375 nan 8.270 nan 0.000 0.508 94 L N -1.873 119.357 121.223 0.010 0.000 2.023 94 L HA 0.005 4.345 4.340 0.000 0.000 0.205 94 L C 1.769 178.714 176.870 0.126 0.000 1.073 94 L CA 1.203 56.087 54.840 0.073 0.000 0.745 94 L CB -0.552 41.526 42.059 0.032 0.000 0.900 94 L HN -0.072 nan 8.230 nan 0.000 0.435 95 V N 0.985 120.912 119.914 0.021 0.000 2.626 95 V HA -0.165 3.955 4.120 0.000 0.000 0.252 95 V C 3.022 179.135 176.094 0.031 0.000 1.067 95 V CA 1.461 63.763 62.300 0.003 0.000 1.081 95 V CB -1.214 30.576 31.823 -0.055 0.000 0.686 95 V HN 0.637 nan 8.190 nan 0.000 0.468 96 A N 0.172 122.996 122.820 0.006 0.000 1.873 96 A HA -0.269 4.051 4.320 0.000 0.000 0.215 96 A C 2.037 179.645 177.584 0.040 0.000 1.186 96 A CA 2.086 54.124 52.037 0.001 0.000 0.616 96 A CB -0.688 18.295 19.000 -0.029 0.000 0.823 96 A HN 0.538 nan 8.150 nan 0.000 0.442 97 D N -1.519 118.909 120.400 0.047 0.000 2.104 97 D HA -0.173 4.467 4.640 0.000 0.000 0.194 97 D C 1.866 178.147 176.300 -0.032 0.000 0.994 97 D CA 1.358 55.363 54.000 0.010 0.000 0.830 97 D CB -0.168 40.617 40.800 -0.025 0.000 0.959 97 D HN 0.597 nan 8.370 nan 0.000 0.452 98 H N -0.379 118.679 119.070 -0.019 0.000 2.387 98 H HA -0.085 4.471 4.556 0.000 0.000 0.299 98 H C 2.303 177.609 175.328 -0.036 0.000 1.099 98 H CA 0.792 56.823 56.048 -0.028 0.000 1.315 98 H CB -0.025 29.712 29.762 -0.041 0.000 1.380 98 H HN 0.254 nan 8.280 nan 0.000 0.513 99 L N 0.293 121.560 121.223 0.073 0.000 1.988 99 L HA -0.165 4.175 4.340 0.000 0.000 0.207 99 L C 2.675 179.554 176.870 0.015 0.000 1.071 99 L CA 0.747 55.597 54.840 0.017 0.000 0.744 99 L CB -0.338 41.733 42.059 0.020 0.000 0.893 99 L HN 0.184 nan 8.230 nan 0.000 0.433 100 L N -0.766 120.485 121.223 0.047 0.000 2.131 100 L HA -0.230 4.110 4.340 0.000 0.000 0.210 100 L C 2.593 179.479 176.870 0.027 0.000 1.092 100 L CA 0.855 55.743 54.840 0.080 0.000 0.759 100 L CB -0.390 41.765 42.059 0.159 0.000 0.903 100 L HN 0.355 nan 8.230 nan 0.000 0.435 101 Q N -0.445 119.346 119.800 -0.014 0.000 2.016 101 Q HA -0.236 4.104 4.340 0.000 0.000 0.200 101 Q C 2.275 178.216 176.000 -0.100 0.000 0.978 101 Q CA 1.641 57.406 55.803 -0.064 0.000 0.833 101 Q CB -0.367 28.307 28.738 -0.107 0.000 0.895 101 Q HN 0.390 nan 8.270 nan 0.000 0.427 102 H N -0.549 118.393 119.070 -0.212 0.000 2.426 102 H HA -0.132 4.424 4.556 0.000 0.000 0.298 102 H C 1.493 176.542 175.328 -0.465 0.000 1.107 102 H CA 1.652 57.499 56.048 -0.335 0.000 1.298 102 H CB 0.140 29.663 29.762 -0.398 0.000 1.377 102 H HN 0.353 nan 8.280 nan 0.000 0.519 103 A N 1.203 123.856 122.820 -0.278 0.000 1.855 103 A HA -0.156 4.164 4.320 0.000 0.000 0.215 103 A C 2.502 179.967 177.584 -0.198 0.000 1.191 103 A CA 1.579 53.479 52.037 -0.228 0.000 0.613 103 A CB -0.559 18.442 19.000 0.002 0.000 0.829 103 A HN 0.432 nan 8.150 nan 0.000 0.442 104 K N -0.747 119.574 120.400 -0.132 0.000 2.074 104 K HA -0.185 4.135 4.320 0.000 0.000 0.209 104 K C 1.349 177.845 176.600 -0.173 0.000 1.048 104 K CA 1.213 57.423 56.287 -0.128 0.000 0.926 104 K CB -0.127 32.306 32.500 -0.112 0.000 0.713 104 K HN 0.469 nan 8.250 nan 0.000 0.444 108 R N 0.894 121.337 120.500 -0.096 0.000 2.073 108 R HA -0.068 4.272 4.340 0.000 0.000 0.234 108 R C 1.644 177.812 176.300 -0.219 0.000 1.134 108 R CA 1.739 57.774 56.100 -0.109 0.000 0.952 108 R CB -0.261 29.977 30.300 -0.103 0.000 0.850 108 R HN 0.697 nan 8.270 nan 0.000 0.433 109 E N -0.285 119.784 120.200 -0.218 0.000 2.333 109 E HA -0.113 4.237 4.350 0.000 0.000 0.198 109 E C 1.152 177.564 176.600 -0.313 0.000 1.007 109 E CA 1.489 57.733 56.400 -0.259 0.000 0.845 109 E CB 0.094 29.690 29.700 -0.173 0.000 0.766 109 E HN 0.439 nan 8.360 nan 0.000 0.507 110 T N -2.534 111.909 114.554 -0.185 0.000 3.134 110 T HA 0.042 4.392 4.350 0.000 0.000 0.260 110 T C 0.055 174.803 174.700 0.080 0.000 1.027 110 T CA -0.485 61.613 62.100 -0.002 0.000 0.913 110 T CB 0.048 69.062 68.868 0.243 0.000 1.046 110 T HN 0.122 nan 8.240 nan 0.000 0.553 111 H N 0.734 119.872 119.070 0.114 0.000 2.626 111 H HA -0.125 4.431 4.556 0.000 0.000 0.317 111 H C 0.681 176.076 175.328 0.111 0.000 1.140 111 H CA 0.532 56.636 56.048 0.094 0.000 1.134 111 H CB -2.067 27.739 29.762 0.074 0.000 1.486 111 H HN 0.823 nan 8.280 nan 0.000 0.417 112 A N 0.204 123.153 122.820 0.216 0.000 2.351 112 A HA 0.394 4.714 4.320 0.000 0.000 0.257 112 A C 1.573 179.234 177.584 0.128 0.000 1.087 112 A CA 0.054 52.198 52.037 0.179 0.000 0.798 112 A CB 0.717 19.897 19.000 0.299 0.000 1.033 112 A HN 0.138 nan 8.150 nan 0.000 0.488 113 V N 1.298 121.265 119.914 0.088 0.000 2.548 113 V HA 0.024 4.144 4.120 0.000 0.000 0.249 113 V C 1.163 177.302 176.094 0.075 0.000 1.055 113 V CA 2.193 64.542 62.300 0.081 0.000 1.065 113 V CB -1.423 30.447 31.823 0.078 0.000 0.681 113 V HN 1.059 nan 8.190 nan 0.000 0.462 117 V N 0.685 120.488 119.914 -0.185 0.000 3.077 117 V HA 0.565 4.685 4.120 0.000 0.000 0.299 117 V C -0.707 175.220 176.094 -0.278 0.000 1.276 117 V CA -0.851 61.177 62.300 -0.455 0.000 0.993 117 V CB 2.451 33.515 31.823 -1.266 0.000 1.076 117 V HN 0.818 nan 8.190 nan 0.000 0.434 118 S N 0.802 116.406 115.700 -0.160 0.000 2.715 118 S HA 0.958 5.428 4.470 0.000 0.000 0.307 118 S C -0.472 174.163 174.600 0.059 0.000 1.119 118 S CA -0.547 57.634 58.200 -0.032 0.000 0.937 118 S CB 2.192 65.389 63.200 -0.005 0.000 1.150 118 S HN 1.119 nan 8.310 nan 0.000 0.521 119 T N -0.056 114.552 114.554 0.091 0.000 2.886 119 T HA 0.313 4.663 4.350 0.000 0.000 0.341 119 T C -1.125 173.636 174.700 0.101 0.000 1.839 119 T CA -0.485 61.697 62.100 0.138 0.000 1.052 119 T CB 0.779 69.782 68.868 0.225 0.000 1.715 119 T HN 0.627 nan 8.240 nan 0.000 0.504 120 S N 1.838 117.602 115.700 0.106 0.000 2.558 120 S HA 0.414 4.884 4.470 0.000 0.000 0.288 120 S C 1.101 175.739 174.600 0.064 0.000 1.318 120 S CA 0.030 58.276 58.200 0.077 0.000 1.056 120 S CB -0.357 62.891 63.200 0.080 0.000 0.853 120 S HN 1.248 nan 8.310 nan 0.000 0.505 124 E N 0.276 120.486 120.200 0.017 0.000 2.136 124 E HA -0.170 4.180 4.350 0.000 0.000 0.208 124 E C 1.845 178.435 176.600 -0.017 0.000 1.035 124 E CA 1.611 58.014 56.400 0.005 0.000 0.838 124 E CB -0.406 29.298 29.700 0.006 0.000 0.748 124 E HN 0.294 nan 8.360 nan 0.000 0.459 125 V N 1.979 121.880 119.914 -0.021 0.000 2.282 125 V HA -0.318 3.802 4.120 0.000 0.000 0.249 125 V C 2.548 178.575 176.094 -0.111 0.000 1.057 125 V CA 2.139 64.411 62.300 -0.047 0.000 1.032 125 V CB -1.175 30.630 31.823 -0.030 0.000 0.645 125 V HN 0.337 nan 8.190 nan 0.000 0.447 126 A N -0.495 122.242 122.820 -0.138 0.000 1.841 126 A HA -0.329 3.991 4.320 0.000 0.000 0.216 126 A C 2.199 179.517 177.584 -0.443 0.000 1.199 126 A CA 2.229 54.051 52.037 -0.359 0.000 0.621 126 A CB -0.741 18.103 19.000 -0.260 0.000 0.835 126 A HN 0.608 nan 8.150 nan 0.000 0.445 127 Q N -0.878 118.821 119.800 -0.170 0.000 2.197 127 Q HA -0.256 4.084 4.340 0.000 0.000 0.211 127 Q C 2.188 178.179 176.000 -0.014 0.000 0.993 127 Q CA 1.822 57.615 55.803 -0.017 0.000 0.883 127 Q CB -0.213 28.550 28.738 0.042 0.000 0.916 127 Q HN 0.489 nan 8.270 nan 0.000 0.418 128 K N 0.573 120.942 120.400 -0.051 0.000 2.097 128 K HA -0.098 4.222 4.320 0.000 0.000 0.205 128 K C 1.888 178.470 176.600 -0.030 0.000 1.050 128 K CA 0.941 57.216 56.287 -0.021 0.000 0.938 128 K CB -0.066 32.418 32.500 -0.027 0.000 0.718 128 K HN 0.124 nan 8.250 nan 0.000 0.442 129 V N 0.720 120.562 119.914 -0.121 0.000 2.307 129 V HA -0.228 3.892 4.120 0.000 0.000 0.245 129 V C 2.257 178.363 176.094 0.021 0.000 1.045 129 V CA 1.477 63.710 62.300 -0.113 0.000 1.024 129 V CB -0.768 30.907 31.823 -0.247 0.000 0.651 129 V HN 0.107 nan 8.190 nan 0.000 0.449 130 Y N 1.123 121.451 120.300 0.046 0.000 2.133 130 Y HA -0.130 4.420 4.550 -0.000 0.000 0.287 130 Y C 2.615 178.642 175.900 0.212 0.000 1.134 130 Y CA 1.013 59.174 58.100 0.101 0.000 1.133 130 Y CB -1.041 37.378 38.460 -0.069 0.000 0.987 130 Y HN 0.322 nan 8.280 nan 0.000 0.502 131 E N -0.381 119.999 120.200 0.301 0.000 2.209 131 E HA -0.213 4.137 4.350 0.000 0.000 0.196 131 E C 2.220 178.914 176.600 0.156 0.000 0.993 131 E CA 1.263 57.791 56.400 0.214 0.000 0.819 131 E CB -0.281 29.502 29.700 0.138 0.000 0.745 131 E HN 0.281 nan 8.360 nan 0.000 0.477 132 S N 0.817 116.598 115.700 0.135 0.000 2.528 132 S HA -0.130 4.340 4.470 0.000 0.000 0.244 132 S C 1.444 176.097 174.600 0.088 0.000 0.982 132 S CA 1.074 59.326 58.200 0.087 0.000 0.953 132 S CB -0.353 62.883 63.200 0.061 0.000 0.754 132 S HN 0.453 nan 8.310 nan 0.000 0.529 133 I N -5.109 115.542 120.570 0.136 0.000 3.820 133 I HA 0.596 4.766 4.170 0.000 0.000 0.323 133 I C 0.858 176.987 176.117 0.019 0.000 1.482 133 I CA -0.135 61.215 61.300 0.083 0.000 1.048 133 I CB 0.468 38.531 38.000 0.105 0.000 1.436 133 I HN 0.196 nan 8.210 nan 0.000 0.575 134 G N 1.504 110.323 108.800 0.031 0.000 2.612 134 G HA2 -0.187 3.773 3.960 0.000 0.000 0.200 134 G HA3 -0.187 3.773 3.960 0.000 0.000 0.200 134 G C -0.021 174.853 174.900 -0.043 0.000 1.053 134 G CA -0.543 44.520 45.100 -0.061 0.000 0.707 134 G HN 0.214 nan 8.290 nan 0.000 0.497 135 F N 3.732 123.712 119.950 0.051 0.000 2.593 135 F HA 0.409 4.936 4.527 0.000 0.000 0.393 135 F C 1.348 177.186 175.800 0.063 0.000 1.037 135 F CA 0.374 58.404 58.000 0.049 0.000 1.195 135 F CB 0.456 39.484 39.000 0.046 0.000 1.034 135 F HN 0.023 nan 8.300 nan 0.000 0.552 136 R N 2.021 122.650 120.500 0.215 0.000 2.892 136 R HA 0.252 4.592 4.340 0.000 0.000 0.265 136 R C -0.715 175.675 176.300 0.149 0.000 1.025 136 R CA -1.210 54.979 56.100 0.148 0.000 0.982 136 R CB 1.326 31.679 30.300 0.087 0.000 1.185 136 R HN 0.572 nan 8.270 nan 0.000 0.484 137 E N 1.652 121.919 120.200 0.112 0.000 2.292 137 E HA -0.078 4.272 4.350 0.000 0.000 0.265 137 E C -0.656 175.998 176.600 0.090 0.000 1.093 137 E CA -0.016 56.443 56.400 0.098 0.000 0.922 137 E CB 0.313 30.057 29.700 0.073 0.000 1.001 137 E HN 0.277 nan 8.360 nan 0.000 0.444 138 D N 4.268 124.734 120.400 0.109 0.000 2.659 138 D HA -0.154 4.486 4.640 0.000 0.000 0.264 138 D C 0.127 176.477 176.300 0.083 0.000 1.329 138 D CA 1.024 55.097 54.000 0.123 0.000 0.963 138 D CB 0.514 41.410 40.800 0.160 0.000 1.136 138 D HN 0.478 nan 8.370 nan 0.000 0.554 139 Q N 2.313 122.142 119.800 0.048 0.000 2.247 139 Q HA 0.105 4.445 4.340 0.000 0.000 0.211 139 Q C 1.042 177.012 176.000 -0.050 0.000 0.861 139 Q CA -0.078 55.730 55.803 0.007 0.000 0.949 139 Q CB 0.635 29.374 28.738 0.002 0.000 1.115 139 Q HN 0.585 nan 8.270 nan 0.000 0.507 140 E N -0.684 119.459 120.200 -0.094 0.000 2.307 140 E HA 0.083 4.433 4.350 0.000 0.000 0.195 140 E C -0.550 175.699 176.600 -0.585 0.000 0.975 140 E CA 0.323 56.512 56.400 -0.352 0.000 0.878 140 E CB 0.606 30.041 29.700 -0.441 0.000 0.845 140 E HN 0.042 nan 8.360 nan 0.000 0.488 141 F N 0.064 120.031 119.950 0.028 0.000 2.611 141 F HA 0.435 4.962 4.527 -0.000 0.000 0.324 141 F C -0.253 175.555 175.800 0.013 0.000 1.061 141 F CA -0.947 57.072 58.000 0.032 0.000 0.954 141 F CB 1.551 40.574 39.000 0.038 0.000 1.301 141 F HN -0.409 nan 8.300 nan 0.000 0.482 142 K N 1.269 121.817 120.400 0.246 0.000 2.376 142 K HA 0.512 4.832 4.320 0.000 0.000 0.257 142 K C -1.647 174.936 176.600 -0.028 0.000 0.939 142 K CA -0.602 55.716 56.287 0.053 0.000 0.809 142 K CB 0.912 33.457 32.500 0.075 0.000 1.121 142 K HN 0.663 nan 8.250 nan 0.000 0.425 143 N N 2.491 121.065 118.700 -0.211 0.000 2.400 143 N HA 0.348 5.088 4.740 0.000 0.000 0.288 143 N C -1.600 173.673 175.510 -0.395 0.000 1.024 143 N CA -0.414 52.527 53.050 -0.181 0.000 0.894 143 N CB 0.946 39.397 38.487 -0.060 0.000 1.173 143 N HN 0.321 nan 8.380 nan 0.000 0.487 144 Y N -0.269 120.046 120.300 0.025 0.000 2.562 144 Y HA 0.657 5.207 4.550 -0.000 0.000 0.343 144 Y C 0.287 176.193 175.900 0.010 0.000 1.025 144 Y CA -0.762 57.349 58.100 0.018 0.000 1.082 144 Y CB 1.962 40.433 38.460 0.019 0.000 1.264 144 Y HN 0.345 nan 8.280 nan 0.000 0.478 145 T N 2.400 117.057 114.554 0.172 0.000 2.901 145 T HA 0.711 5.061 4.350 0.000 0.000 0.293 145 T C -1.585 173.168 174.700 0.088 0.000 1.084 145 T CA -0.852 61.304 62.100 0.093 0.000 1.008 145 T CB 1.980 70.880 68.868 0.053 0.000 1.170 145 T HN 0.596 nan 8.240 nan 0.000 0.509 146 L N 1.958 123.212 121.223 0.052 0.000 2.680 146 L HA 0.410 4.750 4.340 0.000 0.000 0.260 146 L C -2.788 174.095 176.870 0.022 0.000 0.975 146 L CA -1.705 53.158 54.840 0.037 0.000 0.920 146 L CB 1.537 43.613 42.059 0.029 0.000 1.234 146 L HN 0.475 nan 8.230 nan 0.000 0.429 147 P HA 0.153 nan 4.420 nan 0.000 0.264 147 P C 0.112 177.416 177.300 0.007 0.000 1.183 147 P CA -0.230 62.876 63.100 0.011 0.000 0.763 147 P CB 0.757 32.463 31.700 0.011 0.000 0.807 148 I N -0.716 119.856 120.570 0.003 0.000 4.398 148 I HA 0.119 4.290 4.170 0.000 0.000 0.310 148 I C 0.870 176.987 176.117 -0.001 0.000 1.232 148 I CA 0.739 62.040 61.300 0.001 0.000 1.312 148 I CB 0.019 38.019 38.000 -0.001 0.000 1.347 148 I HN 0.240 nan 8.210 nan 0.000 0.454 149 S N -0.163 115.535 115.700 -0.003 0.000 2.911 149 S HA 0.469 4.939 4.470 0.000 0.000 0.319 149 S C -1.194 173.403 174.600 -0.005 0.000 1.154 149 S CA -0.564 57.633 58.200 -0.004 0.000 0.857 149 S CB 2.036 65.232 63.200 -0.007 0.000 1.279 149 S HN 0.055 nan 8.310 nan 0.000 0.593 150 D N 0.000 120.397 120.400 -0.006 0.000 6.856 150 D HA 0.000 4.640 4.640 0.000 0.000 0.175 150 D CA 0.000 53.997 54.000 -0.004 0.000 0.868 150 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 150 D HN 0.000 nan 8.370 nan 0.000 0.683