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 2yvh_1_B DATA FIRST_RESID 3 DATA SEQUENCE TSKKEXILRT AIDYIGEYSL ETLSYDSLAE ATGLSKSGLI YHFPSRHALL DATA SEQUENCE LGXHELLADD WDKELRDITR DPEDPLERLR AVVVTLAENV SRPELLLLID DATA SEQUENCE APSHPDFLNA WRTVNHQWIP DTDDLENDAH KRAVYLVQLA ADGLFVHDYI DATA SEQUENCE HDDVLSKSKR QAXLETILEL IP 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 0.000 174.729 174.700 0.049 0.000 1.109 3 T CA 0.000 62.117 62.100 0.028 0.000 1.349 3 T CB 0.000 68.880 68.868 0.019 0.000 0.612 4 S N -0.048 115.675 115.700 0.037 0.000 2.776 4 S HA 0.437 4.907 4.470 0.001 0.000 0.284 4 S C 0.157 174.735 174.600 -0.036 0.000 1.160 4 S CA -0.755 57.467 58.200 0.036 0.000 1.051 4 S CB 1.015 64.229 63.200 0.024 0.000 1.037 4 S HN 0.686 nan 8.310 nan 0.000 0.485 5 K N 3.452 123.834 120.400 -0.030 0.000 2.616 5 K HA -0.005 4.315 4.320 0.001 0.000 0.192 5 K C 1.538 178.046 176.600 -0.155 0.000 1.031 5 K CA 0.120 56.380 56.287 -0.045 0.000 1.004 5 K CB -0.042 32.487 32.500 0.049 0.000 0.810 5 K HN 0.596 nan 8.250 nan 0.000 0.497 6 K N 1.425 121.621 120.400 -0.340 0.000 2.009 6 K HA -0.119 4.202 4.320 0.001 0.000 0.210 6 K C 1.107 177.676 176.600 -0.052 0.000 1.049 6 K CA 1.154 57.231 56.287 -0.350 0.000 0.929 6 K CB 0.198 32.442 32.500 -0.426 0.000 0.714 6 K HN 0.182 nan 8.250 nan 0.000 0.440 10 L N 1.958 123.197 121.223 0.025 0.000 2.043 10 L HA -0.128 4.212 4.340 0.001 0.000 0.212 10 L C 2.566 179.412 176.870 -0.040 0.000 1.075 10 L CA 1.999 56.807 54.840 -0.054 0.000 0.752 10 L CB -1.171 40.877 42.059 -0.019 0.000 0.891 10 L HN 0.229 nan 8.230 nan 0.000 0.432 11 R N -1.030 119.464 120.500 -0.010 0.000 2.081 11 R HA -0.097 4.244 4.340 0.001 0.000 0.235 11 R C 2.057 178.364 176.300 0.011 0.000 1.131 11 R CA 1.760 57.857 56.100 -0.004 0.000 0.960 11 R CB -1.069 29.232 30.300 0.003 0.000 0.856 11 R HN 0.414 nan 8.270 nan 0.000 0.436 12 T N 1.353 115.920 114.554 0.022 0.000 2.708 12 T HA -0.101 4.249 4.350 0.001 0.000 0.266 12 T C 2.036 176.774 174.700 0.064 0.000 1.037 12 T CA 1.441 63.571 62.100 0.049 0.000 1.146 12 T CB -0.299 68.600 68.868 0.051 0.000 0.865 12 T HN 0.349 nan 8.240 nan 0.000 0.435 13 A N 1.257 124.079 122.820 0.004 0.000 1.883 13 A HA -0.086 4.234 4.320 0.001 0.000 0.217 13 A C 2.291 179.889 177.584 0.023 0.000 1.186 13 A CA 1.477 53.497 52.037 -0.029 0.000 0.624 13 A CB -0.931 17.980 19.000 -0.149 0.000 0.822 13 A HN 0.484 nan 8.150 nan 0.000 0.444 14 I N -0.316 120.246 120.570 -0.013 0.000 2.163 14 I HA -0.291 3.879 4.170 0.001 0.000 0.243 14 I C 2.176 178.310 176.117 0.027 0.000 1.085 14 I CA 2.080 63.373 61.300 -0.011 0.000 1.347 14 I CB -0.413 37.568 38.000 -0.032 0.000 1.044 14 I HN 0.322 nan 8.210 nan 0.000 0.408 15 D N -0.682 119.745 120.400 0.044 0.000 2.117 15 D HA -0.250 4.390 4.640 0.001 0.000 0.197 15 D C 2.047 178.395 176.300 0.080 0.000 0.987 15 D CA 1.082 55.107 54.000 0.042 0.000 0.829 15 D CB -0.155 40.669 40.800 0.041 0.000 0.961 15 D HN 0.347 nan 8.370 nan 0.000 0.460 16 Y N 1.293 121.621 120.300 0.047 0.000 2.069 16 Y HA -0.278 4.273 4.550 0.001 0.000 0.278 16 Y C 2.005 178.002 175.900 0.162 0.000 1.175 16 Y CA 2.144 60.324 58.100 0.133 0.000 1.134 16 Y CB -0.326 38.168 38.460 0.056 0.000 0.965 16 Y HN 0.149 nan 8.280 nan 0.000 0.498 17 I N -1.959 118.767 120.570 0.260 0.000 2.761 17 I HA 0.152 4.322 4.170 0.001 0.000 0.261 17 I C 2.289 178.411 176.117 0.008 0.000 1.198 17 I CA 1.177 62.581 61.300 0.174 0.000 1.482 17 I CB -0.981 37.089 38.000 0.118 0.000 1.100 17 I HN 0.186 nan 8.210 nan 0.000 0.445 18 G N 1.385 110.168 108.800 -0.029 0.000 2.511 18 G HA2 -0.310 3.650 3.960 0.001 0.000 0.216 18 G HA3 -0.310 3.650 3.960 0.001 0.000 0.216 18 G C 1.540 176.357 174.900 -0.138 0.000 1.218 18 G CA 1.073 46.123 45.100 -0.084 0.000 0.788 18 G HN 0.579 nan 8.290 nan 0.000 0.560 19 E N -1.247 118.829 120.200 -0.207 0.000 2.209 19 E HA -0.077 4.273 4.350 0.001 0.000 0.196 19 E C 1.194 177.425 176.600 -0.614 0.000 0.993 19 E CA 0.932 57.077 56.400 -0.424 0.000 0.819 19 E CB -0.014 29.344 29.700 -0.570 0.000 0.745 19 E HN 0.661 nan 8.360 nan 0.000 0.477 20 Y N -1.234 118.905 120.300 -0.268 0.000 2.560 20 Y HA 0.271 4.822 4.550 0.001 0.000 0.101 20 Y C 0.717 176.541 175.900 -0.126 0.000 0.908 20 Y CA 0.085 58.035 58.100 -0.250 0.000 1.810 20 Y CB 0.506 38.676 38.460 -0.485 0.000 1.135 20 Y HN 0.020 nan 8.280 nan 0.000 0.244 21 S N -1.596 114.204 115.700 0.166 0.000 2.680 21 S HA 0.218 4.688 4.470 0.001 0.000 0.276 21 S C -0.310 174.381 174.600 0.151 0.000 1.189 21 S CA -0.718 57.546 58.200 0.107 0.000 0.909 21 S CB 0.648 63.883 63.200 0.058 0.000 1.227 21 S HN 0.311 nan 8.310 nan 0.000 0.501 22 L N 1.393 122.659 121.223 0.073 0.000 2.127 22 L HA 0.018 4.358 4.340 0.001 0.000 0.203 22 L C 2.622 179.516 176.870 0.041 0.000 1.080 22 L CA 2.047 56.913 54.840 0.045 0.000 0.768 22 L CB -0.652 41.411 42.059 0.007 0.000 0.924 22 L HN 0.981 nan 8.230 nan 0.000 0.444 23 E N -1.281 118.947 120.200 0.046 0.000 2.265 23 E HA -0.181 4.170 4.350 0.001 0.000 0.196 23 E C 1.578 178.198 176.600 0.033 0.000 0.996 23 E CA 1.430 57.851 56.400 0.035 0.000 0.832 23 E CB -0.946 28.776 29.700 0.036 0.000 0.756 23 E HN 0.271 nan 8.360 nan 0.000 0.491 24 T N 0.957 115.553 114.554 0.070 0.000 3.065 24 T HA 0.172 4.523 4.350 0.001 0.000 0.252 24 T C 0.700 175.402 174.700 0.004 0.000 1.099 24 T CA -0.379 61.766 62.100 0.074 0.000 1.063 24 T CB 0.037 68.988 68.868 0.138 0.000 0.948 24 T HN 0.128 nan 8.240 nan 0.000 0.506 25 L N 3.583 124.781 121.223 -0.041 0.000 2.369 25 L HA 0.409 4.749 4.340 0.001 0.000 0.279 25 L C 0.015 176.720 176.870 -0.275 0.000 1.108 25 L CA 0.264 54.904 54.840 -0.333 0.000 0.852 25 L CB 0.119 42.050 42.059 -0.214 0.000 1.169 25 L HN 0.235 nan 8.230 nan 0.000 0.452 26 S N 3.269 118.774 115.700 -0.326 0.000 2.685 26 S HA 0.352 4.823 4.470 0.001 0.000 0.282 26 S C 0.622 175.097 174.600 -0.209 0.000 1.159 26 S CA -0.746 57.324 58.200 -0.217 0.000 0.833 26 S CB 0.978 64.121 63.200 -0.096 0.000 1.151 26 S HN 0.503 nan 8.310 nan 0.000 0.485 27 Y N 1.241 121.493 120.300 -0.080 0.000 2.081 27 Y HA -0.148 4.402 4.550 0.001 0.000 0.280 27 Y C 2.262 178.124 175.900 -0.063 0.000 1.163 27 Y CA 2.478 60.547 58.100 -0.051 0.000 1.135 27 Y CB -0.728 37.727 38.460 -0.009 0.000 0.970 27 Y HN 0.695 nan 8.280 nan 0.000 0.498 28 D N -0.611 119.857 120.400 0.113 0.000 2.127 28 D HA -0.217 4.423 4.640 0.001 0.000 0.190 28 D C 2.406 178.689 176.300 -0.029 0.000 1.000 28 D CA 2.138 56.159 54.000 0.035 0.000 0.839 28 D CB -0.781 40.034 40.800 0.024 0.000 0.955 28 D HN 0.395 nan 8.370 nan 0.000 0.446 29 S N 0.021 115.659 115.700 -0.103 0.000 2.382 29 S HA -0.139 4.331 4.470 0.001 0.000 0.228 29 S C 1.991 176.444 174.600 -0.244 0.000 1.027 29 S CA 0.659 58.748 58.200 -0.184 0.000 0.991 29 S CB -0.537 62.501 63.200 -0.270 0.000 0.823 29 S HN 0.210 nan 8.310 nan 0.000 0.469 30 L N 1.920 122.978 121.223 -0.275 0.000 2.201 30 L HA 0.261 4.602 4.340 0.001 0.000 0.212 30 L C 2.607 179.456 176.870 -0.036 0.000 1.105 30 L CA 1.288 56.014 54.840 -0.189 0.000 0.775 30 L CB -1.204 40.732 42.059 -0.205 0.000 0.913 30 L HN 0.376 nan 8.230 nan 0.000 0.440 31 A N -0.418 122.406 122.820 0.007 0.000 1.877 31 A HA -0.284 4.036 4.320 0.001 0.000 0.216 31 A C 2.288 179.889 177.584 0.029 0.000 1.186 31 A CA 1.787 53.849 52.037 0.042 0.000 0.620 31 A CB -0.750 18.281 19.000 0.051 0.000 0.822 31 A HN 0.624 nan 8.150 nan 0.000 0.443 32 E N 0.067 120.276 120.200 0.014 0.000 2.038 32 E HA -0.158 4.192 4.350 0.001 0.000 0.195 32 E C 2.025 178.651 176.600 0.044 0.000 1.000 32 E CA 1.508 57.923 56.400 0.026 0.000 0.803 32 E CB -0.391 29.322 29.700 0.022 0.000 0.750 32 E HN 0.480 nan 8.360 nan 0.000 0.448 33 A N 0.040 122.891 122.820 0.052 0.000 2.024 33 A HA -0.158 4.162 4.320 0.001 0.000 0.220 33 A C 2.270 179.895 177.584 0.068 0.000 1.164 33 A CA 2.123 54.214 52.037 0.089 0.000 0.643 33 A CB -0.734 18.350 19.000 0.140 0.000 0.806 33 A HN 0.544 nan 8.150 nan 0.000 0.451 34 T N -5.086 109.500 114.554 0.053 0.000 3.054 34 T HA 0.411 4.761 4.350 0.001 0.000 0.255 34 T C 1.368 176.100 174.700 0.052 0.000 1.035 34 T CA 0.951 63.085 62.100 0.056 0.000 0.941 34 T CB 0.061 68.969 68.868 0.067 0.000 1.026 34 T HN 1.534 nan 8.240 nan 0.000 0.533 35 G N 1.469 110.296 108.800 0.046 0.000 2.269 35 G HA2 -0.214 3.747 3.960 0.001 0.000 0.277 35 G HA3 -0.214 3.747 3.960 0.001 0.000 0.277 35 G C -0.064 174.861 174.900 0.042 0.000 1.008 35 G CA 0.535 45.659 45.100 0.039 0.000 0.774 35 G HN 0.510 nan 8.290 nan 0.000 0.511 36 L N 0.182 121.438 121.223 0.055 0.000 2.569 36 L HA 0.789 5.129 4.340 0.001 0.000 0.247 36 L C 1.238 178.139 176.870 0.051 0.000 1.135 36 L CA -0.070 54.807 54.840 0.061 0.000 0.812 36 L CB 1.267 43.384 42.059 0.098 0.000 1.431 36 L HN 0.461 nan 8.230 nan 0.000 0.499 37 S N -0.944 114.783 115.700 0.045 0.000 2.651 37 S HA 0.336 4.806 4.470 0.001 0.000 0.291 37 S C 0.868 175.498 174.600 0.050 0.000 1.141 37 S CA -0.438 57.781 58.200 0.032 0.000 1.027 37 S CB 1.134 64.338 63.200 0.006 0.000 1.043 37 S HN 0.561 nan 8.310 nan 0.000 0.530 38 K N 1.248 121.668 120.400 0.032 0.000 2.063 38 K HA -0.107 4.214 4.320 0.001 0.000 0.208 38 K C 2.206 178.788 176.600 -0.030 0.000 1.048 38 K CA 1.743 58.039 56.287 0.015 0.000 0.928 38 K CB -0.637 31.840 32.500 -0.037 0.000 0.713 38 K HN 0.578 nan 8.250 nan 0.000 0.442 39 S N -0.383 115.299 115.700 -0.030 0.000 2.359 39 S HA -0.112 4.358 4.470 0.001 0.000 0.224 39 S C 1.881 176.487 174.600 0.009 0.000 1.035 39 S CA 1.442 59.624 58.200 -0.031 0.000 1.018 39 S CB -0.688 62.492 63.200 -0.035 0.000 0.876 39 S HN 0.652 nan 8.310 nan 0.000 0.448 40 G N 1.641 110.449 108.800 0.013 0.000 2.513 40 G HA2 -0.217 3.743 3.960 0.001 0.000 0.219 40 G HA3 -0.217 3.743 3.960 0.001 0.000 0.219 40 G C 1.347 176.331 174.900 0.141 0.000 1.160 40 G CA 1.115 46.234 45.100 0.032 0.000 0.767 40 G HN 0.493 nan 8.290 nan 0.000 0.571 41 L N -0.167 121.181 121.223 0.208 0.000 2.056 41 L HA 0.025 4.366 4.340 0.001 0.000 0.207 41 L C 2.837 179.938 176.870 0.385 0.000 1.078 41 L CA 0.630 55.689 54.840 0.365 0.000 0.749 41 L CB -0.378 41.936 42.059 0.425 0.000 0.901 41 L HN 0.159 nan 8.230 nan 0.000 0.433 42 I N -1.301 119.390 120.570 0.203 0.000 2.454 42 I HA -0.334 3.837 4.170 0.001 0.000 0.254 42 I C 2.483 178.651 176.117 0.084 0.000 1.156 42 I CA 1.221 62.585 61.300 0.107 0.000 1.433 42 I CB -0.224 37.697 38.000 -0.131 0.000 1.082 42 I HN 0.188 nan 8.210 nan 0.000 0.432 43 Y N 1.267 121.515 120.300 -0.087 0.000 2.070 43 Y HA -0.374 4.176 4.550 0.001 0.000 0.280 43 Y C 2.801 178.533 175.900 -0.279 0.000 1.148 43 Y CA 2.004 59.980 58.100 -0.208 0.000 1.125 43 Y CB -0.298 37.972 38.460 -0.317 0.000 0.975 43 Y HN 0.205 nan 8.280 nan 0.000 0.492 44 H N -1.454 117.571 119.070 -0.074 0.000 2.387 44 H HA -0.048 4.508 4.556 0.001 0.000 0.299 44 H C -0.136 174.715 175.328 -0.794 0.000 1.090 44 H CA 1.414 57.173 56.048 -0.482 0.000 1.332 44 H CB -0.420 29.042 29.762 -0.499 0.000 1.386 44 H HN 0.297 nan 8.280 nan 0.000 0.516 45 F N 1.120 121.175 119.950 0.175 0.000 2.809 45 F HA 0.234 4.762 4.527 0.001 0.000 0.369 45 F C -1.676 174.242 175.800 0.198 0.000 1.225 45 F CA -1.882 56.216 58.000 0.163 0.000 1.201 45 F CB 1.796 40.895 39.000 0.165 0.000 1.527 45 F HN -0.107 nan 8.300 nan 0.000 0.565 46 P HA -0.143 nan 4.420 nan 0.000 0.219 46 P C 0.145 177.587 177.300 0.236 0.000 1.144 46 P CA 1.155 64.351 63.100 0.160 0.000 0.806 46 P CB 0.311 32.058 31.700 0.079 0.000 0.771 47 S N -3.071 112.824 115.700 0.325 0.000 2.607 47 S HA 0.458 4.928 4.470 0.001 0.000 0.273 47 S C 0.730 175.500 174.600 0.282 0.000 1.148 47 S CA -0.998 57.400 58.200 0.330 0.000 0.833 47 S CB 2.190 65.526 63.200 0.226 0.000 1.130 47 S HN -0.212 nan 8.310 nan 0.000 0.470 48 R N -0.192 120.408 120.500 0.168 0.000 2.092 48 R HA -0.106 4.235 4.340 0.001 0.000 0.231 48 R C 2.220 178.535 176.300 0.026 0.000 1.119 48 R CA 1.548 57.613 56.100 -0.059 0.000 0.970 48 R CB -0.613 29.639 30.300 -0.081 0.000 0.864 48 R HN 0.859 nan 8.270 nan 0.000 0.440 49 H N 0.045 119.154 119.070 0.065 0.000 2.319 49 H HA -0.174 4.382 4.556 0.001 0.000 0.297 49 H C 1.569 176.978 175.328 0.134 0.000 1.097 49 H CA 2.116 58.228 56.048 0.106 0.000 1.285 49 H CB 0.021 29.784 29.762 0.003 0.000 1.368 49 H HN 0.347 nan 8.280 nan 0.000 0.495 50 A N 1.606 124.510 122.820 0.140 0.000 2.019 50 A HA -0.079 4.241 4.320 0.001 0.000 0.219 50 A C 2.702 180.329 177.584 0.073 0.000 1.164 50 A CA 1.038 53.179 52.037 0.174 0.000 0.644 50 A CB -0.638 18.555 19.000 0.322 0.000 0.805 50 A HN 0.513 nan 8.150 nan 0.000 0.449 51 L N -0.657 120.469 121.223 -0.162 0.000 2.131 51 L HA -0.028 4.312 4.340 0.001 0.000 0.206 51 L C 2.091 178.686 176.870 -0.458 0.000 1.087 51 L CA 1.087 55.532 54.840 -0.658 0.000 0.767 51 L CB -0.341 41.330 42.059 -0.646 0.000 0.917 51 L HN 0.283 nan 8.230 nan 0.000 0.441 52 L N -0.317 120.726 121.223 -0.300 0.000 2.056 52 L HA -0.219 4.121 4.340 0.001 0.000 0.207 52 L C 2.621 179.338 176.870 -0.256 0.000 1.078 52 L CA 1.167 55.815 54.840 -0.320 0.000 0.749 52 L CB -1.045 40.797 42.059 -0.361 0.000 0.901 52 L HN 0.328 nan 8.230 nan 0.000 0.433 53 L N 0.142 121.271 121.223 -0.156 0.000 2.046 53 L HA -0.001 4.339 4.340 0.001 0.000 0.208 53 L C 1.685 178.547 176.870 -0.013 0.000 1.077 53 L CA 1.216 56.056 54.840 0.001 0.000 0.747 53 L CB -1.076 41.016 42.059 0.055 0.000 0.896 53 L HN 0.159 nan 8.230 nan 0.000 0.432 57 E N 1.274 121.367 120.200 -0.178 0.000 2.070 57 E HA -0.194 4.156 4.350 0.001 0.000 0.197 57 E C 1.852 178.336 176.600 -0.193 0.000 1.004 57 E CA 1.707 57.990 56.400 -0.194 0.000 0.805 57 E CB 0.116 29.771 29.700 -0.075 0.000 0.744 57 E HN 0.286 nan 8.360 nan 0.000 0.451 58 L N 0.328 121.468 121.223 -0.138 0.000 2.093 58 L HA -0.159 4.182 4.340 0.001 0.000 0.208 58 L C 2.036 178.838 176.870 -0.113 0.000 1.085 58 L CA 0.734 55.515 54.840 -0.098 0.000 0.755 58 L CB 0.086 42.106 42.059 -0.065 0.000 0.904 58 L HN 0.137 nan 8.230 nan 0.000 0.435 59 L N -0.314 120.815 121.223 -0.155 0.000 2.209 59 L HA 0.079 4.420 4.340 0.001 0.000 0.207 59 L C 2.669 179.483 176.870 -0.094 0.000 1.094 59 L CA 1.648 56.446 54.840 -0.070 0.000 0.790 59 L CB -1.123 40.957 42.059 0.034 0.000 0.932 59 L HN 0.254 nan 8.230 nan 0.000 0.447 60 A N -0.708 121.800 122.820 -0.519 0.000 1.972 60 A HA -0.189 4.131 4.320 0.001 0.000 0.219 60 A C 1.889 179.380 177.584 -0.156 0.000 1.169 60 A CA 1.846 53.559 52.037 -0.540 0.000 0.635 60 A CB -0.451 17.927 19.000 -1.036 0.000 0.810 60 A HN 0.402 nan 8.150 nan 0.000 0.446 61 D N 0.168 120.490 120.400 -0.131 0.000 2.137 61 D HA -0.068 4.572 4.640 0.001 0.000 0.202 61 D C 1.245 177.548 176.300 0.005 0.000 0.970 61 D CA 1.170 55.142 54.000 -0.048 0.000 0.837 61 D CB -0.519 40.251 40.800 -0.050 0.000 0.981 61 D HN 0.324 nan 8.370 nan 0.000 0.475 62 D N -0.202 120.204 120.400 0.010 0.000 2.158 62 D HA -0.174 4.466 4.640 0.001 0.000 0.197 62 D C 1.655 178.008 176.300 0.087 0.000 0.995 62 D CA 0.620 54.637 54.000 0.028 0.000 0.846 62 D CB -0.125 40.679 40.800 0.008 0.000 0.941 62 D HN 0.292 nan 8.370 nan 0.000 0.456 63 W N 1.915 123.155 121.300 -0.100 0.000 2.501 63 W HA -0.028 4.633 4.660 0.000 0.000 0.309 63 W C 1.903 178.292 176.519 -0.218 0.000 1.165 63 W CA 0.827 58.097 57.345 -0.124 0.000 1.381 63 W CB -0.858 28.576 29.460 -0.042 0.000 1.142 63 W HN -0.034 nan 8.180 nan 0.000 0.509 64 D N 0.872 121.285 120.400 0.020 0.000 2.133 64 D HA -0.284 4.356 4.640 0.001 0.000 0.192 64 D C 2.048 178.320 176.300 -0.046 0.000 1.001 64 D CA 2.547 56.489 54.000 -0.098 0.000 0.844 64 D CB -0.212 40.611 40.800 0.038 0.000 0.944 64 D HN 0.078 nan 8.370 nan 0.000 0.447 65 K N 0.990 121.394 120.400 0.008 0.000 2.020 65 K HA -0.247 4.073 4.320 0.001 0.000 0.212 65 K C 2.010 178.597 176.600 -0.022 0.000 1.050 65 K CA 1.723 58.015 56.287 0.009 0.000 0.929 65 K CB -0.506 32.001 32.500 0.012 0.000 0.714 65 K HN -0.018 nan 8.250 nan 0.000 0.443 66 E N 1.050 121.235 120.200 -0.024 0.000 2.160 66 E HA -0.097 4.253 4.350 0.001 0.000 0.195 66 E C 2.136 178.673 176.600 -0.104 0.000 0.991 66 E CA 1.041 57.413 56.400 -0.046 0.000 0.810 66 E CB -0.234 29.439 29.700 -0.044 0.000 0.742 66 E HN 0.448 nan 8.360 nan 0.000 0.466 67 L N 0.022 121.107 121.223 -0.230 0.000 2.095 67 L HA -0.033 4.308 4.340 0.001 0.000 0.204 67 L C 2.572 179.200 176.870 -0.404 0.000 1.080 67 L CA 1.340 55.860 54.840 -0.533 0.000 0.759 67 L CB -0.315 40.899 42.059 -1.408 0.000 0.914 67 L HN 0.182 nan 8.230 nan 0.000 0.439 68 R N -1.007 119.384 120.500 -0.181 0.000 2.240 68 R HA -0.104 4.236 4.340 0.001 0.000 0.203 68 R C 1.412 177.755 176.300 0.071 0.000 1.011 68 R CA 1.083 57.258 56.100 0.124 0.000 1.007 68 R CB -0.433 30.041 30.300 0.290 0.000 0.911 68 R HN 0.105 nan 8.270 nan 0.000 0.468 69 D N 0.795 121.202 120.400 0.011 0.000 2.350 69 D HA -0.017 4.623 4.640 0.001 0.000 0.216 69 D C 1.218 177.527 176.300 0.014 0.000 0.968 69 D CA 0.791 54.800 54.000 0.014 0.000 0.894 69 D CB 0.220 41.017 40.800 -0.004 0.000 0.909 69 D HN 0.409 nan 8.370 nan 0.000 0.520 70 I N -1.163 119.413 120.570 0.010 0.000 4.557 70 I HA 0.034 4.204 4.170 0.001 0.000 0.333 70 I C -0.202 175.941 176.117 0.043 0.000 1.332 70 I CA 0.118 61.425 61.300 0.013 0.000 1.240 70 I CB 0.991 38.984 38.000 -0.012 0.000 1.312 70 I HN -0.258 nan 8.210 nan 0.000 0.457 71 T N 1.814 116.414 114.554 0.077 0.000 2.739 71 T HA 0.227 4.577 4.350 0.001 0.000 0.298 71 T C 1.140 175.902 174.700 0.104 0.000 0.929 71 T CA -0.164 62.013 62.100 0.130 0.000 1.014 71 T CB 0.971 69.990 68.868 0.252 0.000 0.914 71 T HN 0.144 nan 8.240 nan 0.000 0.509 72 R N 2.041 122.588 120.500 0.079 0.000 2.082 72 R HA -0.012 4.328 4.340 0.001 0.000 0.228 72 R C 0.937 177.276 176.300 0.066 0.000 1.140 72 R CA 0.967 57.105 56.100 0.062 0.000 0.920 72 R CB 0.138 30.466 30.300 0.048 0.000 0.828 72 R HN 0.482 nan 8.270 nan 0.000 0.430 73 D N 0.430 120.871 120.400 0.068 0.000 2.473 73 D HA 0.120 4.761 4.640 0.001 0.000 0.226 73 D C -1.946 174.394 176.300 0.068 0.000 1.089 73 D CA -2.013 52.023 54.000 0.059 0.000 0.883 73 D CB 1.501 42.328 40.800 0.045 0.000 1.029 73 D HN 0.035 nan 8.370 nan 0.000 0.517 74 P HA 0.028 nan 4.420 nan 0.000 0.245 74 P C 0.652 177.954 177.300 0.003 0.000 1.212 74 P CA 0.286 63.418 63.100 0.054 0.000 0.774 74 P CB 0.761 32.496 31.700 0.059 0.000 0.999 75 E N 0.060 120.267 120.200 0.011 0.000 2.158 75 E HA -0.062 4.289 4.350 0.001 0.000 0.191 75 E C 0.803 177.406 176.600 0.006 0.000 0.982 75 E CA 0.692 57.091 56.400 -0.002 0.000 0.823 75 E CB -0.618 29.084 29.700 0.004 0.000 0.766 75 E HN 0.168 nan 8.360 nan 0.000 0.468 76 D N 0.372 120.787 120.400 0.026 0.000 2.338 76 D HA 0.002 4.643 4.640 0.001 0.000 0.255 76 D C -1.654 174.677 176.300 0.051 0.000 1.237 76 D CA -2.026 51.998 54.000 0.039 0.000 0.883 76 D CB 1.165 41.993 40.800 0.048 0.000 1.087 76 D HN -0.059 nan 8.370 nan 0.000 0.485 77 P HA -0.138 nan 4.420 nan 0.000 0.218 77 P C 1.498 178.851 177.300 0.087 0.000 1.149 77 P CA 0.347 63.485 63.100 0.062 0.000 0.817 77 P CB 0.574 32.314 31.700 0.067 0.000 0.785 78 L N -0.011 121.266 121.223 0.090 0.000 2.240 78 L HA -0.044 4.297 4.340 0.001 0.000 0.211 78 L C 2.569 179.491 176.870 0.087 0.000 1.106 78 L CA 1.598 56.491 54.840 0.089 0.000 0.793 78 L CB -1.717 40.396 42.059 0.090 0.000 0.927 78 L HN -0.032 nan 8.230 nan 0.000 0.446 79 E N 0.551 120.804 120.200 0.089 0.000 2.107 79 E HA -0.179 4.172 4.350 0.001 0.000 0.191 79 E C 2.320 179.002 176.600 0.137 0.000 0.982 79 E CA 1.153 57.611 56.400 0.097 0.000 0.809 79 E CB -0.005 29.747 29.700 0.087 0.000 0.756 79 E HN 0.494 nan 8.360 nan 0.000 0.459 80 R N 0.212 120.816 120.500 0.172 0.000 2.090 80 R HA -0.041 4.299 4.340 0.001 0.000 0.228 80 R C 2.310 178.759 176.300 0.248 0.000 1.110 80 R CA 1.239 57.515 56.100 0.293 0.000 0.973 80 R CB -0.964 29.525 30.300 0.315 0.000 0.869 80 R HN 0.227 nan 8.270 nan 0.000 0.440 81 L N 1.788 123.112 121.223 0.168 0.000 2.079 81 L HA -0.108 4.233 4.340 0.001 0.000 0.210 81 L C 2.628 179.559 176.870 0.101 0.000 1.081 81 L CA 1.693 56.609 54.840 0.127 0.000 0.752 81 L CB -0.466 41.648 42.059 0.090 0.000 0.896 81 L HN 0.164 nan 8.230 nan 0.000 0.433 82 R N -0.923 119.633 120.500 0.093 0.000 2.075 82 R HA -0.092 4.248 4.340 0.001 0.000 0.232 82 R C 2.153 178.491 176.300 0.064 0.000 1.126 82 R CA 1.172 57.312 56.100 0.068 0.000 0.963 82 R CB -0.280 30.056 30.300 0.060 0.000 0.858 82 R HN 0.509 nan 8.270 nan 0.000 0.435 83 A N 0.330 123.199 122.820 0.082 0.000 1.898 83 A HA -0.090 4.230 4.320 0.001 0.000 0.216 83 A C 2.242 179.853 177.584 0.044 0.000 1.181 83 A CA 1.350 53.416 52.037 0.048 0.000 0.620 83 A CB -0.620 18.405 19.000 0.041 0.000 0.819 83 A HN 0.190 nan 8.150 nan 0.000 0.442 84 V N -0.170 119.799 119.914 0.091 0.000 2.231 84 V HA -0.317 3.803 4.120 0.001 0.000 0.250 84 V C 2.595 178.744 176.094 0.091 0.000 1.058 84 V CA 2.371 64.743 62.300 0.119 0.000 1.022 84 V CB -0.962 30.954 31.823 0.154 0.000 0.640 84 V HN 0.383 nan 8.190 nan 0.000 0.445 85 V N -0.642 119.311 119.914 0.065 0.000 2.324 85 V HA -0.251 3.869 4.120 0.001 0.000 0.250 85 V C 2.345 178.449 176.094 0.018 0.000 1.060 85 V CA 2.100 64.424 62.300 0.040 0.000 1.042 85 V CB -0.474 31.367 31.823 0.031 0.000 0.650 85 V HN 0.413 nan 8.190 nan 0.000 0.450 86 V N 0.438 120.359 119.914 0.012 0.000 2.323 86 V HA -0.204 3.916 4.120 0.001 0.000 0.244 86 V C 2.778 178.847 176.094 -0.042 0.000 1.041 86 V CA 2.470 64.764 62.300 -0.010 0.000 1.025 86 V CB -0.689 31.130 31.823 -0.007 0.000 0.656 86 V HN 0.817 nan 8.190 nan 0.000 0.451 87 T N -2.126 112.397 114.554 -0.051 0.000 3.023 87 T HA -0.017 4.333 4.350 0.001 0.000 0.266 87 T C 1.849 176.395 174.700 -0.257 0.000 1.093 87 T CA 0.902 62.916 62.100 -0.143 0.000 1.129 87 T CB -0.231 68.549 68.868 -0.147 0.000 0.899 87 T HN 0.339 nan 8.240 nan 0.000 0.491 88 L N 0.512 121.646 121.223 -0.148 0.000 2.056 88 L HA 0.128 4.468 4.340 0.001 0.000 0.207 88 L C 3.147 179.981 176.870 -0.060 0.000 1.078 88 L CA 1.386 56.116 54.840 -0.184 0.000 0.749 88 L CB -0.486 41.555 42.059 -0.029 0.000 0.901 88 L HN 0.442 nan 8.230 nan 0.000 0.433 89 A N -1.362 121.446 122.820 -0.019 0.000 2.132 89 A HA -0.028 4.292 4.320 0.001 0.000 0.213 89 A C 1.914 179.496 177.584 -0.004 0.000 1.154 89 A CA 0.726 52.773 52.037 0.017 0.000 0.753 89 A CB 0.027 19.031 19.000 0.008 0.000 0.826 89 A HN 0.428 nan 8.150 nan 0.000 0.469 90 E N -1.454 118.719 120.200 -0.045 0.000 2.406 90 E HA 0.057 4.407 4.350 0.001 0.000 0.204 90 E C 0.251 176.803 176.600 -0.080 0.000 0.820 90 E CA 0.187 56.556 56.400 -0.051 0.000 1.136 90 E CB 0.209 29.877 29.700 -0.053 0.000 1.129 90 E HN 0.476 nan 8.360 nan 0.000 0.530 91 N N 0.666 119.275 118.700 -0.151 0.000 2.238 91 N HA 0.062 4.802 4.740 0.001 0.000 0.222 91 N C -0.890 174.433 175.510 -0.312 0.000 1.133 91 N CA -0.025 52.902 53.050 -0.206 0.000 0.854 91 N CB 1.511 39.864 38.487 -0.222 0.000 1.041 91 N HN -0.071 nan 8.380 nan 0.000 0.510 92 V N -2.343 117.401 119.914 -0.283 0.000 2.876 92 V HA 0.839 4.960 4.120 0.001 0.000 0.312 92 V C 0.142 176.265 176.094 0.048 0.000 1.085 92 V CA -0.866 61.269 62.300 -0.275 0.000 0.945 92 V CB 1.694 33.078 31.823 -0.733 0.000 1.017 92 V HN 0.064 nan 8.190 nan 0.000 0.428 93 S N 2.825 118.566 115.700 0.067 0.000 3.516 93 S HA 0.547 5.017 4.470 0.001 0.000 0.288 93 S C 0.954 175.518 174.600 -0.059 0.000 1.051 93 S CA -0.426 57.839 58.200 0.109 0.000 1.109 93 S CB 1.318 64.555 63.200 0.061 0.000 1.338 93 S HN 0.754 nan 8.310 nan 0.000 0.743 94 R N 1.407 121.766 120.500 -0.236 0.000 2.070 94 R HA 0.028 4.368 4.340 0.001 0.000 0.232 94 R C -0.995 175.130 176.300 -0.291 0.000 1.138 94 R CA 1.792 57.556 56.100 -0.561 0.000 0.936 94 R CB -1.616 28.426 30.300 -0.429 0.000 0.839 94 R HN 0.434 nan 8.270 nan 0.000 0.429 95 P HA -0.230 nan 4.420 nan 0.000 0.217 95 P C 0.592 177.855 177.300 -0.061 0.000 1.158 95 P CA 1.623 64.666 63.100 -0.095 0.000 0.887 95 P CB -0.130 31.536 31.700 -0.057 0.000 0.792 96 E N -0.619 119.578 120.200 -0.005 0.000 2.058 96 E HA -0.182 4.169 4.350 0.001 0.000 0.194 96 E C 2.173 178.846 176.600 0.121 0.000 0.997 96 E CA 0.973 57.438 56.400 0.109 0.000 0.801 96 E CB -1.102 28.660 29.700 0.105 0.000 0.746 96 E HN 0.308 nan 8.360 nan 0.000 0.450 97 L N 0.648 121.895 121.223 0.040 0.000 2.017 97 L HA -0.189 4.152 4.340 0.001 0.000 0.208 97 L C 2.373 179.175 176.870 -0.113 0.000 1.073 97 L CA 0.828 55.615 54.840 -0.088 0.000 0.745 97 L CB -0.154 41.631 42.059 -0.457 0.000 0.894 97 L HN 0.142 nan 8.230 nan 0.000 0.432 98 L N -0.625 120.509 121.223 -0.148 0.000 2.042 98 L HA -0.256 4.084 4.340 0.001 0.000 0.210 98 L C 2.547 179.379 176.870 -0.064 0.000 1.076 98 L CA 1.494 56.270 54.840 -0.106 0.000 0.749 98 L CB -1.591 40.404 42.059 -0.107 0.000 0.893 98 L HN 0.263 nan 8.230 nan 0.000 0.432 99 L N -0.962 120.214 121.223 -0.079 0.000 2.017 99 L HA -0.165 4.175 4.340 0.001 0.000 0.208 99 L C 2.604 179.505 176.870 0.052 0.000 1.073 99 L CA 1.377 56.161 54.840 -0.094 0.000 0.745 99 L CB -1.268 40.658 42.059 -0.221 0.000 0.894 99 L HN 0.165 nan 8.230 nan 0.000 0.432 100 L N -1.081 120.079 121.223 -0.105 0.000 2.013 100 L HA -0.283 4.057 4.340 0.001 0.000 0.212 100 L C 2.503 179.327 176.870 -0.076 0.000 1.073 100 L CA 1.395 56.078 54.840 -0.261 0.000 0.753 100 L CB -0.376 41.532 42.059 -0.251 0.000 0.890 100 L HN 0.200 nan 8.230 nan 0.000 0.432 101 I N -0.388 120.167 120.570 -0.025 0.000 2.226 101 I HA -0.320 3.851 4.170 0.001 0.000 0.245 101 I C 2.114 178.269 176.117 0.065 0.000 1.100 101 I CA 1.595 62.900 61.300 0.008 0.000 1.374 101 I CB -0.207 37.783 38.000 -0.016 0.000 1.057 101 I HN 0.309 nan 8.210 nan 0.000 0.413 102 D N 0.575 121.039 120.400 0.107 0.000 2.178 102 D HA -0.129 4.511 4.640 0.001 0.000 0.202 102 D C 2.193 178.665 176.300 0.288 0.000 0.974 102 D CA 1.157 55.268 54.000 0.185 0.000 0.841 102 D CB 0.109 41.011 40.800 0.170 0.000 0.953 102 D HN 0.293 nan 8.370 nan 0.000 0.478 103 A N 1.236 124.243 122.820 0.311 0.000 1.903 103 A HA -0.159 4.162 4.320 0.001 0.000 0.219 103 A C -0.229 177.519 177.584 0.274 0.000 1.191 103 A CA 1.820 54.041 52.037 0.308 0.000 0.638 103 A CB -1.873 17.281 19.000 0.256 0.000 0.823 103 A HN 0.351 nan 8.150 nan 0.000 0.451 104 P HA -0.075 nan 4.420 nan 0.000 0.234 104 P C 1.158 178.531 177.300 0.123 0.000 1.167 104 P CA 1.538 64.714 63.100 0.127 0.000 0.763 104 P CB -0.426 31.324 31.700 0.084 0.000 0.835 105 S N -2.050 113.761 115.700 0.185 0.000 2.607 105 S HA -0.065 4.406 4.470 0.001 0.000 0.224 105 S C 0.349 175.024 174.600 0.124 0.000 0.969 105 S CA 0.060 58.356 58.200 0.160 0.000 0.927 105 S CB -1.030 62.301 63.200 0.218 0.000 0.772 105 S HN 0.321 nan 8.310 nan 0.000 0.533 106 H N -0.780 118.249 119.070 -0.069 0.000 3.154 106 H HA 0.315 4.871 4.556 0.001 0.000 0.330 106 H C -2.644 172.554 175.328 -0.215 0.000 1.033 106 H CA -1.079 54.810 56.048 -0.265 0.000 1.393 106 H CB 1.316 30.686 29.762 -0.652 0.000 1.951 106 H HN -0.211 nan 8.280 nan 0.000 0.466 107 P HA -0.282 nan 4.420 nan 0.000 0.222 107 P C 0.806 178.167 177.300 0.102 0.000 1.155 107 P CA 1.918 64.993 63.100 -0.043 0.000 0.890 107 P CB 0.313 31.923 31.700 -0.149 0.000 0.790 108 D N -2.043 118.516 120.400 0.265 0.000 2.117 108 D HA -0.135 4.505 4.640 0.001 0.000 0.197 108 D C 1.809 178.212 176.300 0.172 0.000 0.987 108 D CA 1.063 55.162 54.000 0.165 0.000 0.829 108 D CB -0.799 40.081 40.800 0.133 0.000 0.961 108 D HN 0.165 nan 8.370 nan 0.000 0.460 109 F N 0.552 120.518 119.950 0.027 0.000 2.113 109 F HA -0.056 4.472 4.527 0.001 0.000 0.297 109 F C 2.246 178.074 175.800 0.045 0.000 1.103 109 F CA 0.005 57.885 58.000 -0.201 0.000 1.248 109 F CB -1.189 37.538 39.000 -0.456 0.000 0.999 109 F HN -0.069 nan 8.300 nan 0.000 0.475 110 L N 0.776 122.158 121.223 0.266 0.000 1.956 110 L HA -0.272 4.069 4.340 0.001 0.000 0.216 110 L C 2.194 179.179 176.870 0.191 0.000 1.073 110 L CA 1.721 56.695 54.840 0.224 0.000 0.762 110 L CB -1.500 40.639 42.059 0.132 0.000 0.889 110 L HN 0.214 nan 8.230 nan 0.000 0.433 111 N N -0.828 117.943 118.700 0.117 0.000 2.184 111 N HA -0.219 4.522 4.740 0.001 0.000 0.190 111 N C 1.510 177.041 175.510 0.035 0.000 1.011 111 N CA 1.346 54.432 53.050 0.060 0.000 0.867 111 N CB -0.023 38.495 38.487 0.052 0.000 0.993 111 N HN 0.426 nan 8.380 nan 0.000 0.433 112 A N -0.640 122.206 122.820 0.044 0.000 2.167 112 A HA -0.038 4.282 4.320 0.001 0.000 0.214 112 A C 1.150 178.594 177.584 -0.233 0.000 1.151 112 A CA 0.326 52.306 52.037 -0.095 0.000 0.735 112 A CB -0.503 18.426 19.000 -0.119 0.000 0.802 112 A HN 0.388 nan 8.150 nan 0.000 0.467 113 W N 0.334 121.638 121.300 0.006 0.000 3.239 113 W HA 0.179 4.840 4.660 0.001 0.000 0.348 113 W C 2.129 178.567 176.519 -0.135 0.000 1.183 113 W CA 0.007 57.331 57.345 -0.035 0.000 1.819 113 W CB 0.323 29.786 29.460 0.005 0.000 1.091 113 W HN 0.440 nan 8.180 nan 0.000 0.629 114 R N -0.794 119.695 120.500 -0.019 0.000 2.092 114 R HA -0.080 4.261 4.340 0.001 0.000 0.231 114 R C 1.457 177.636 176.300 -0.202 0.000 1.119 114 R CA 1.853 57.795 56.100 -0.264 0.000 0.970 114 R CB -1.204 28.966 30.300 -0.217 0.000 0.864 114 R HN -0.045 nan 8.270 nan 0.000 0.440 115 T N 1.709 116.235 114.554 -0.045 0.000 2.545 115 T HA -0.160 4.190 4.350 0.001 0.000 0.261 115 T C 1.894 176.691 174.700 0.162 0.000 1.097 115 T CA 1.720 63.853 62.100 0.055 0.000 1.189 115 T CB -0.584 68.334 68.868 0.084 0.000 0.863 115 T HN 0.180 nan 8.240 nan 0.000 0.405 116 V N 1.988 121.979 119.914 0.129 0.000 2.828 116 V HA -0.167 3.953 4.120 0.001 0.000 0.260 116 V C 1.565 177.689 176.094 0.049 0.000 1.101 116 V CA 1.864 64.202 62.300 0.064 0.000 1.123 116 V CB -0.874 30.689 31.823 -0.434 0.000 0.704 116 V HN 0.496 nan 8.190 nan 0.000 0.493 117 N N -2.141 116.607 118.700 0.079 0.000 2.325 117 N HA 0.050 4.790 4.740 0.001 0.000 0.182 117 N C 1.206 176.946 175.510 0.384 0.000 1.088 117 N CA 0.404 53.540 53.050 0.144 0.000 0.879 117 N CB 0.196 38.747 38.487 0.107 0.000 0.983 117 N HN 0.524 nan 8.380 nan 0.000 0.471 118 H N -0.462 118.639 119.070 0.052 0.000 2.408 118 H HA 0.211 4.767 4.556 0.001 0.000 0.271 118 H C 1.049 176.333 175.328 -0.074 0.000 0.957 118 H CA 0.501 56.551 56.048 0.004 0.000 1.170 118 H CB 0.178 29.942 29.762 0.004 0.000 1.458 118 H HN -0.070 nan 8.280 nan 0.000 0.491 119 Q N -0.729 119.056 119.800 -0.024 0.000 2.444 119 Q HA 0.050 4.390 4.340 0.001 0.000 0.206 119 Q C 0.400 175.915 176.000 -0.807 0.000 0.948 119 Q CA 0.609 56.152 55.803 -0.433 0.000 0.946 119 Q CB 0.111 28.517 28.738 -0.553 0.000 1.027 119 Q HN 0.529 nan 8.270 nan 0.000 0.513 120 W N -2.422 118.883 121.300 0.009 0.000 2.804 120 W HA 0.322 4.982 4.660 0.001 0.000 0.205 120 W C -0.332 176.188 176.519 0.002 0.000 0.994 120 W CA -0.590 56.747 57.345 -0.012 0.000 1.269 120 W CB 0.787 30.200 29.460 -0.078 0.000 0.761 120 W HN -0.177 nan 8.180 nan 0.000 0.745 121 I N 4.211 124.908 120.570 0.212 0.000 2.342 121 I HA 0.237 4.407 4.170 0.001 0.000 0.291 121 I C -1.371 174.841 176.117 0.157 0.000 1.010 121 I CA -3.277 58.123 61.300 0.166 0.000 1.308 121 I CB 0.147 38.235 38.000 0.146 0.000 1.400 121 I HN -0.300 nan 8.210 nan 0.000 0.488 122 P HA 0.162 nan 4.420 nan 0.000 0.274 122 P C -1.214 176.209 177.300 0.206 0.000 1.260 122 P CA -0.336 62.877 63.100 0.188 0.000 0.793 122 P CB 0.457 32.290 31.700 0.223 0.000 1.048 123 D N -2.074 118.382 120.400 0.094 0.000 2.256 123 D HA 0.079 4.719 4.640 0.001 0.000 0.240 123 D C 0.038 176.244 176.300 -0.156 0.000 1.062 123 D CA -0.636 53.352 54.000 -0.019 0.000 0.832 123 D CB 0.537 41.314 40.800 -0.038 0.000 1.135 123 D HN 0.127 nan 8.370 nan 0.000 0.484 124 T N 1.500 115.888 114.554 -0.276 0.000 4.354 124 T HA 0.004 4.355 4.350 0.001 0.000 0.234 124 T C -0.759 173.817 174.700 -0.208 0.000 0.798 124 T CA -0.195 61.669 62.100 -0.393 0.000 0.885 124 T CB -1.314 67.338 68.868 -0.360 0.000 1.350 124 T HN 0.247 nan 8.240 nan 0.000 0.755 125 D N 2.064 122.375 120.400 -0.148 0.000 2.454 125 D HA 0.251 4.892 4.640 0.001 0.000 0.225 125 D C 0.070 176.332 176.300 -0.065 0.000 1.081 125 D CA -0.160 53.786 54.000 -0.089 0.000 0.864 125 D CB 0.701 41.463 40.800 -0.064 0.000 1.040 125 D HN 0.160 nan 8.370 nan 0.000 0.517 126 D N 2.081 122.444 120.400 -0.061 0.000 2.692 126 D HA -0.186 4.454 4.640 0.001 0.000 0.233 126 D C 1.195 177.472 176.300 -0.039 0.000 1.172 126 D CA 0.413 54.387 54.000 -0.043 0.000 0.636 126 D CB -0.322 40.461 40.800 -0.028 0.000 1.028 126 D HN 0.573 nan 8.370 nan 0.000 0.419 127 L N -2.332 118.854 121.223 -0.060 0.000 2.395 127 L HA 0.043 4.383 4.340 0.001 0.000 0.218 127 L C 1.804 178.660 176.870 -0.024 0.000 1.130 127 L CA 0.747 55.560 54.840 -0.045 0.000 0.826 127 L CB -0.359 41.652 42.059 -0.081 0.000 0.941 127 L HN -0.063 nan 8.230 nan 0.000 0.451 128 E N 1.586 121.770 120.200 -0.027 0.000 2.114 128 E HA -0.205 4.145 4.350 0.001 0.000 0.199 128 E C 0.208 176.805 176.600 -0.004 0.000 1.008 128 E CA 1.763 58.156 56.400 -0.013 0.000 0.810 128 E CB -0.179 29.512 29.700 -0.015 0.000 0.739 128 E HN 0.540 nan 8.360 nan 0.000 0.456 129 N N 0.593 119.290 118.700 -0.004 0.000 2.851 129 N HA 0.171 4.911 4.740 0.001 0.000 0.248 129 N C -1.891 173.624 175.510 0.008 0.000 1.221 129 N CA -0.173 52.878 53.050 0.003 0.000 0.847 129 N CB 0.984 39.471 38.487 0.001 0.000 1.150 129 N HN -0.063 nan 8.380 nan 0.000 0.507 130 D N 0.427 120.836 120.400 0.016 0.000 2.229 130 D HA 0.126 4.766 4.640 0.001 0.000 0.209 130 D C 0.442 176.771 176.300 0.048 0.000 1.295 130 D CA -0.375 53.645 54.000 0.033 0.000 0.913 130 D CB 0.194 41.013 40.800 0.032 0.000 1.581 130 D HN 0.271 nan 8.370 nan 0.000 0.502 131 A N 2.697 125.551 122.820 0.056 0.000 1.948 131 A HA -0.236 4.085 4.320 0.001 0.000 0.220 131 A C 1.836 179.468 177.584 0.080 0.000 1.177 131 A CA 2.313 54.387 52.037 0.061 0.000 0.636 131 A CB -0.656 18.379 19.000 0.058 0.000 0.815 131 A HN 0.753 nan 8.150 nan 0.000 0.449 132 H N -0.808 118.275 119.070 0.023 0.000 2.343 132 H HA 0.028 4.585 4.556 0.000 0.000 0.303 132 H C 2.091 177.443 175.328 0.040 0.000 1.068 132 H CA 1.902 57.967 56.048 0.029 0.000 1.359 132 H CB -0.126 29.649 29.762 0.023 0.000 1.402 132 H HN 0.409 nan 8.280 nan 0.000 0.515 133 K N 0.333 120.788 120.400 0.091 0.000 2.044 133 K HA -0.228 4.092 4.320 0.001 0.000 0.210 133 K C 2.488 179.099 176.600 0.017 0.000 1.049 133 K CA 2.040 58.355 56.287 0.045 0.000 0.927 133 K CB -0.097 32.438 32.500 0.058 0.000 0.713 133 K HN 0.430 nan 8.250 nan 0.000 0.443 134 R N -0.075 120.440 120.500 0.025 0.000 2.115 134 R HA -0.038 4.302 4.340 0.001 0.000 0.230 134 R C 1.920 178.250 176.300 0.051 0.000 1.111 134 R CA 1.394 57.527 56.100 0.054 0.000 0.976 134 R CB -0.359 29.965 30.300 0.039 0.000 0.870 134 R HN 0.128 nan 8.270 nan 0.000 0.445 135 A N 0.950 123.759 122.820 -0.017 0.000 2.119 135 A HA 0.067 4.387 4.320 0.001 0.000 0.217 135 A C 2.102 179.644 177.584 -0.071 0.000 1.153 135 A CA 0.828 52.839 52.037 -0.043 0.000 0.692 135 A CB 0.002 18.963 19.000 -0.066 0.000 0.799 135 A HN 0.208 nan 8.150 nan 0.000 0.458 136 V N -2.019 117.839 119.914 -0.093 0.000 2.649 136 V HA -0.145 3.975 4.120 0.001 0.000 0.248 136 V C 2.159 178.292 176.094 0.065 0.000 1.054 136 V CA 1.367 63.636 62.300 -0.052 0.000 1.073 136 V CB -0.802 30.976 31.823 -0.074 0.000 0.699 136 V HN 0.659 nan 8.190 nan 0.000 0.463 137 Y N -0.235 120.044 120.300 -0.035 0.000 2.263 137 Y HA -0.058 4.493 4.550 0.001 0.000 0.292 137 Y C 2.321 178.225 175.900 0.006 0.000 1.130 137 Y CA 0.885 58.983 58.100 -0.004 0.000 1.179 137 Y CB -0.093 38.368 38.460 0.001 0.000 0.998 137 Y HN 0.055 nan 8.280 nan 0.000 0.532 138 L N -0.650 120.604 121.223 0.052 0.000 2.021 138 L HA -0.250 4.091 4.340 0.001 0.000 0.215 138 L C 2.154 178.996 176.870 -0.046 0.000 1.074 138 L CA 1.854 56.696 54.840 0.003 0.000 0.760 138 L CB -0.939 41.133 42.059 0.021 0.000 0.889 138 L HN 0.144 nan 8.230 nan 0.000 0.433 139 V N 0.009 119.895 119.914 -0.046 0.000 2.343 139 V HA -0.307 3.813 4.120 0.001 0.000 0.247 139 V C 2.566 178.619 176.094 -0.069 0.000 1.051 139 V CA 1.975 64.250 62.300 -0.041 0.000 1.036 139 V CB -0.498 31.311 31.823 -0.024 0.000 0.654 139 V HN 0.535 nan 8.190 nan 0.000 0.451 140 Q N -0.132 119.580 119.800 -0.147 0.000 2.020 140 Q HA -0.188 4.152 4.340 0.001 0.000 0.202 140 Q C 1.947 177.827 176.000 -0.200 0.000 0.982 140 Q CA 1.911 57.588 55.803 -0.209 0.000 0.838 140 Q CB -0.640 27.836 28.738 -0.437 0.000 0.899 140 Q HN 0.400 nan 8.270 nan 0.000 0.423 141 L N 0.519 121.581 121.223 -0.268 0.000 1.997 141 L HA -0.215 4.125 4.340 0.001 0.000 0.216 141 L C 2.392 179.241 176.870 -0.035 0.000 1.074 141 L CA 2.430 57.190 54.840 -0.134 0.000 0.763 141 L CB -1.608 40.394 42.059 -0.095 0.000 0.890 141 L HN 0.389 nan 8.230 nan 0.000 0.434 142 A N -1.340 121.466 122.820 -0.024 0.000 1.933 142 A HA -0.100 4.221 4.320 0.001 0.000 0.218 142 A C 2.452 180.052 177.584 0.027 0.000 1.175 142 A CA 1.750 53.792 52.037 0.009 0.000 0.628 142 A CB -0.851 18.151 19.000 0.003 0.000 0.814 142 A HN 0.439 nan 8.150 nan 0.000 0.444 143 A N 0.076 122.907 122.820 0.018 0.000 1.902 143 A HA -0.177 4.143 4.320 0.001 0.000 0.217 143 A C 1.793 179.443 177.584 0.110 0.000 1.181 143 A CA 1.925 53.991 52.037 0.050 0.000 0.623 143 A CB -0.627 18.395 19.000 0.036 0.000 0.818 143 A HN 0.429 nan 8.150 nan 0.000 0.443 144 D N -0.236 120.226 120.400 0.103 0.000 2.123 144 D HA -0.098 4.542 4.640 0.001 0.000 0.196 144 D C 2.088 178.503 176.300 0.191 0.000 0.992 144 D CA 1.540 55.655 54.000 0.191 0.000 0.833 144 D CB -0.740 40.132 40.800 0.120 0.000 0.954 144 D HN 0.421 nan 8.370 nan 0.000 0.455 145 G N 0.380 109.250 108.800 0.116 0.000 2.450 145 G HA2 -0.233 3.727 3.960 0.001 0.000 0.220 145 G HA3 -0.233 3.727 3.960 0.001 0.000 0.220 145 G C 1.516 176.498 174.900 0.136 0.000 1.130 145 G CA 0.597 45.765 45.100 0.112 0.000 0.760 145 G HN 0.275 nan 8.290 nan 0.000 0.557 146 L N -0.682 120.618 121.223 0.129 0.000 2.307 146 L HA 0.372 4.713 4.340 0.001 0.000 0.211 146 L C 2.281 179.254 176.870 0.172 0.000 1.099 146 L CA 0.755 55.660 54.840 0.108 0.000 0.816 146 L CB -0.427 41.663 42.059 0.051 0.000 0.952 146 L HN 0.297 nan 8.230 nan 0.000 0.455 147 F N -0.413 119.564 119.950 0.046 0.000 2.134 147 F HA -0.180 4.347 4.527 0.001 0.000 0.299 147 F C 1.972 177.842 175.800 0.116 0.000 1.097 147 F CA 1.735 59.769 58.000 0.055 0.000 1.264 147 F CB 0.123 39.150 39.000 0.044 0.000 1.001 147 F HN 0.011 nan 8.300 nan 0.000 0.479 148 V N -2.669 117.156 119.914 -0.148 0.000 3.354 148 V HA -0.086 4.034 4.120 0.001 0.000 0.258 148 V C 2.362 178.361 176.094 -0.158 0.000 1.159 148 V CA 1.227 63.372 62.300 -0.260 0.000 1.125 148 V CB -1.173 30.521 31.823 -0.214 0.000 0.774 148 V HN 0.499 nan 8.190 nan 0.000 0.464 149 H N 2.055 121.028 119.070 -0.162 0.000 2.272 149 H HA -0.281 4.275 4.556 0.001 0.000 0.289 149 H C 1.782 176.955 175.328 -0.258 0.000 1.100 149 H CA 2.855 58.821 56.048 -0.136 0.000 1.209 149 H CB -0.235 29.515 29.762 -0.020 0.000 1.348 149 H HN 0.444 nan 8.280 nan 0.000 0.481 150 D N -0.495 119.668 120.400 -0.395 0.000 2.310 150 D HA -0.104 4.536 4.640 0.001 0.000 0.212 150 D C 1.228 177.063 176.300 -0.775 0.000 0.965 150 D CA 0.824 54.453 54.000 -0.619 0.000 0.879 150 D CB -0.252 40.123 40.800 -0.709 0.000 0.921 150 D HN 0.551 nan 8.370 nan 0.000 0.510 151 Y N -1.075 119.083 120.300 -0.238 0.000 2.444 151 Y HA 0.234 4.784 4.550 0.001 0.000 0.249 151 Y C 1.584 177.337 175.900 -0.245 0.000 1.134 151 Y CA -0.220 57.747 58.100 -0.222 0.000 1.261 151 Y CB 0.525 38.843 38.460 -0.236 0.000 1.143 151 Y HN -0.120 nan 8.280 nan 0.000 0.523 152 I N -2.013 118.389 120.570 -0.279 0.000 4.244 152 I HA 0.045 4.216 4.170 0.001 0.000 0.318 152 I C 1.227 177.101 176.117 -0.406 0.000 1.282 152 I CA 0.708 61.788 61.300 -0.367 0.000 1.276 152 I CB 0.014 37.727 38.000 -0.479 0.000 1.183 152 I HN 0.129 nan 8.210 nan 0.000 0.431 153 H N -0.924 117.975 119.070 -0.286 0.000 2.827 153 H HA 0.160 4.716 4.556 0.001 0.000 0.269 153 H C -0.149 175.050 175.328 -0.215 0.000 1.031 153 H CA 0.182 56.059 56.048 -0.286 0.000 1.202 153 H CB 0.542 30.019 29.762 -0.475 0.000 1.511 153 H HN 0.105 nan 8.280 nan 0.000 0.517 154 D N 1.792 122.131 120.400 -0.102 0.000 2.927 154 D HA -0.216 4.425 4.640 0.001 0.000 0.236 154 D C -0.898 175.364 176.300 -0.063 0.000 1.163 154 D CA 1.079 55.034 54.000 -0.076 0.000 0.801 154 D CB -0.971 39.803 40.800 -0.044 0.000 0.975 154 D HN 0.585 nan 8.370 nan 0.000 0.413 155 D N 1.615 121.965 120.400 -0.084 0.000 3.785 155 D HA 0.011 4.652 4.640 0.001 0.000 0.241 155 D C 0.056 176.361 176.300 0.008 0.000 1.488 155 D CA 0.068 54.051 54.000 -0.029 0.000 0.912 155 D CB -0.219 40.582 40.800 0.000 0.000 1.418 155 D HN 0.462 nan 8.370 nan 0.000 0.749 156 V N 0.302 120.192 119.914 -0.040 0.000 2.583 156 V HA 0.098 4.218 4.120 0.001 0.000 0.302 156 V C 0.619 176.729 176.094 0.027 0.000 1.033 156 V CA 0.105 62.386 62.300 -0.031 0.000 1.194 156 V CB 0.208 31.986 31.823 -0.074 0.000 0.879 156 V HN 0.285 nan 8.190 nan 0.000 0.482 157 L N 6.153 127.411 121.223 0.059 0.000 2.416 157 L HA 0.280 4.620 4.340 0.001 0.000 0.272 157 L C 1.222 178.075 176.870 -0.029 0.000 1.161 157 L CA 0.329 55.165 54.840 -0.006 0.000 0.845 157 L CB 1.254 43.258 42.059 -0.091 0.000 1.119 157 L HN 1.120 nan 8.230 nan 0.000 0.464 158 S N 2.289 117.970 115.700 -0.032 0.000 2.579 158 S HA 0.056 4.526 4.470 0.001 0.000 0.275 158 S C 0.984 175.562 174.600 -0.037 0.000 1.345 158 S CA -0.574 57.607 58.200 -0.032 0.000 1.031 158 S CB 0.998 64.181 63.200 -0.029 0.000 0.892 158 S HN 0.634 nan 8.310 nan 0.000 0.529 159 K N 1.151 121.532 120.400 -0.031 0.000 2.077 159 K HA -0.216 4.105 4.320 0.001 0.000 0.213 159 K C 2.598 179.179 176.600 -0.032 0.000 1.051 159 K CA 2.100 58.369 56.287 -0.030 0.000 0.929 159 K CB -0.539 31.946 32.500 -0.025 0.000 0.715 159 K HN 0.827 nan 8.250 nan 0.000 0.451 160 S N 0.638 116.320 115.700 -0.030 0.000 2.371 160 S HA -0.119 4.351 4.470 0.001 0.000 0.224 160 S C 1.719 176.297 174.600 -0.037 0.000 1.029 160 S CA 1.034 59.216 58.200 -0.030 0.000 0.978 160 S CB -0.061 63.124 63.200 -0.025 0.000 0.833 160 S HN 0.222 nan 8.310 nan 0.000 0.466 161 K N 0.725 121.099 120.400 -0.045 0.000 2.155 161 K HA 0.023 4.343 4.320 0.001 0.000 0.203 161 K C 2.511 179.066 176.600 -0.075 0.000 1.052 161 K CA 0.995 57.247 56.287 -0.059 0.000 0.948 161 K CB -0.179 32.280 32.500 -0.068 0.000 0.728 161 K HN 0.437 nan 8.250 nan 0.000 0.448 162 R N 1.213 121.671 120.500 -0.071 0.000 2.075 162 R HA -0.111 4.229 4.340 0.001 0.000 0.232 162 R C 2.226 178.496 176.300 -0.051 0.000 1.126 162 R CA 1.180 57.237 56.100 -0.072 0.000 0.963 162 R CB 0.113 30.379 30.300 -0.057 0.000 0.858 162 R HN 0.081 nan 8.270 nan 0.000 0.435 163 Q N 0.589 120.366 119.800 -0.040 0.000 2.050 163 Q HA -0.003 4.338 4.340 0.001 0.000 0.202 163 Q C 1.101 177.084 176.000 -0.029 0.000 0.980 163 Q CA 1.193 56.978 55.803 -0.030 0.000 0.840 163 Q CB -0.554 28.169 28.738 -0.025 0.000 0.898 163 Q HN 0.413 nan 8.270 nan 0.000 0.424 167 E N 0.510 120.702 120.200 -0.013 0.000 2.114 167 E HA -0.181 4.169 4.350 0.001 0.000 0.199 167 E C 1.711 178.307 176.600 -0.007 0.000 1.008 167 E CA 2.283 58.678 56.400 -0.008 0.000 0.810 167 E CB -0.420 29.274 29.700 -0.010 0.000 0.739 167 E HN 0.708 nan 8.360 nan 0.000 0.456 168 T N 1.176 115.724 114.554 -0.011 0.000 2.746 168 T HA -0.071 4.279 4.350 0.001 0.000 0.267 168 T C 2.174 176.870 174.700 -0.005 0.000 1.039 168 T CA 1.067 63.161 62.100 -0.009 0.000 1.142 168 T CB -0.188 68.671 68.868 -0.015 0.000 0.866 168 T HN 0.131 nan 8.240 nan 0.000 0.444 169 I N 0.781 121.348 120.570 -0.005 0.000 2.179 169 I HA -0.125 4.045 4.170 0.001 0.000 0.242 169 I C 2.359 178.478 176.117 0.002 0.000 1.088 169 I CA 1.182 62.481 61.300 -0.002 0.000 1.357 169 I CB -0.487 37.513 38.000 -0.000 0.000 1.051 169 I HN 0.173 nan 8.210 nan 0.000 0.409 170 L N 0.751 121.977 121.223 0.004 0.000 2.042 170 L HA -0.253 4.088 4.340 0.001 0.000 0.210 170 L C 2.736 179.613 176.870 0.010 0.000 1.076 170 L CA 1.859 56.705 54.840 0.010 0.000 0.749 170 L CB -0.804 41.261 42.059 0.010 0.000 0.893 170 L HN 0.421 nan 8.230 nan 0.000 0.432 171 E N 0.547 120.751 120.200 0.007 0.000 2.265 171 E HA -0.259 4.092 4.350 0.001 0.000 0.196 171 E C 1.891 178.497 176.600 0.009 0.000 0.996 171 E CA 0.983 57.388 56.400 0.008 0.000 0.832 171 E CB -0.123 29.579 29.700 0.005 0.000 0.756 171 E HN 0.368 nan 8.360 nan 0.000 0.491 172 L N 1.032 122.258 121.223 0.006 0.000 2.645 172 L HA 0.177 4.517 4.340 0.001 0.000 0.235 172 L C 1.347 178.219 176.870 0.003 0.000 1.150 172 L CA 0.184 55.026 54.840 0.004 0.000 0.911 172 L CB -0.312 41.747 42.059 0.000 0.000 1.077 172 L HN 0.150 nan 8.230 nan 0.000 0.438 173 I N -0.121 120.455 120.570 0.010 0.000 2.533 173 I HA -0.021 4.149 4.170 0.001 0.000 0.197 173 I C -0.747 175.378 176.117 0.013 0.000 1.052 173 I CA 0.240 61.548 61.300 0.013 0.000 1.375 173 I CB -0.890 37.125 38.000 0.025 0.000 1.199 173 I HN 0.214 nan 8.210 nan 0.000 0.407 174 P HA 0.000 nan 4.420 nan 0.000 0.216 174 P CA 0.000 63.154 63.100 0.091 0.000 0.800 174 P CB 0.000 31.775 31.700 0.126 0.000 0.726