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 1f33_1_I DATA FIRST_RESID 9 DATA SEQUENCE SKATNLLYTR NDVSDSEKKA TVELLNRQVI QFIDLSLITK QAHWNMRGAN DATA SEQUENCE FIAVHEMLDG FRTALIDHLD TMAERAVQLG GVALGTTQVI NSKTPLKSYP DATA SEQUENCE LDIHNVQDHL KELADRYAIV ANDVRKAIGE AKDDDTADIL TAASRDLDKF DATA SEQUENCE LWFIESNIE 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.611 174.600 0.019 0.000 1.055 9 S CA 0.000 58.218 58.200 0.029 0.000 1.107 9 S CB 0.000 63.223 63.200 0.038 0.000 0.593 10 K N -0.558 119.851 120.400 0.016 0.000 2.570 10 K HA 0.482 4.803 4.320 0.000 0.000 0.201 10 K C 0.881 177.487 176.600 0.010 0.000 1.730 10 K CA 0.439 56.733 56.287 0.012 0.000 1.034 10 K CB -0.043 32.462 32.500 0.009 0.000 1.471 10 K HN 0.476 nan 8.250 nan 0.000 0.608 11 A N 1.543 124.370 122.820 0.012 0.000 2.238 11 A HA 0.136 4.457 4.320 0.000 0.000 0.210 11 A C 1.575 179.165 177.584 0.011 0.000 1.179 11 A CA 1.222 53.266 52.037 0.011 0.000 0.827 11 A CB -0.100 18.907 19.000 0.011 0.000 0.856 11 A HN 0.469 nan 8.150 nan 0.000 0.488 12 T N -6.547 108.015 114.554 0.013 0.000 3.147 12 T HA 0.137 4.487 4.350 0.000 0.000 0.275 12 T C 0.508 175.214 174.700 0.010 0.000 0.879 12 T CA 0.605 62.712 62.100 0.011 0.000 0.863 12 T CB -0.309 68.567 68.868 0.014 0.000 1.236 12 T HN 0.281 nan 8.240 nan 0.000 0.582 13 N N 0.364 119.072 118.700 0.013 0.000 2.828 13 N HA -0.124 4.616 4.740 0.000 0.000 0.248 13 N C -0.632 174.886 175.510 0.013 0.000 1.044 13 N CA 0.632 53.690 53.050 0.012 0.000 0.851 13 N CB -1.829 36.663 38.487 0.008 0.000 1.136 13 N HN 0.681 nan 8.380 nan 0.000 0.572 14 L N 0.683 121.916 121.223 0.016 0.000 2.326 14 L HA 0.342 4.683 4.340 0.000 0.000 0.278 14 L C 0.476 177.363 176.870 0.029 0.000 1.092 14 L CA -0.809 54.040 54.840 0.014 0.000 0.810 14 L CB 0.577 42.642 42.059 0.010 0.000 1.153 14 L HN 0.000 nan 8.230 nan 0.000 0.439 15 L N 2.840 124.076 121.223 0.021 0.000 2.399 15 L HA 0.235 4.576 4.340 0.000 0.000 0.266 15 L C -0.196 176.706 176.870 0.053 0.000 1.114 15 L CA 0.108 54.975 54.840 0.044 0.000 0.804 15 L CB 0.236 42.311 42.059 0.027 0.000 1.146 15 L HN 0.287 nan 8.230 nan 0.000 0.451 16 Y N 1.012 121.309 120.300 -0.004 0.000 2.411 16 Y HA 0.408 4.958 4.550 0.000 0.000 0.333 16 Y C 0.236 176.133 175.900 -0.005 0.000 1.186 16 Y CA 0.485 58.583 58.100 -0.004 0.000 1.381 16 Y CB 0.874 39.331 38.460 -0.004 0.000 1.273 16 Y HN 0.633 nan 8.280 nan 0.000 0.546 17 T N 5.886 119.774 114.554 -1.109 0.000 3.047 17 T HA 0.280 4.630 4.350 0.000 0.000 0.340 17 T C 0.169 174.359 174.700 -0.850 0.000 1.421 17 T CA -0.819 60.806 62.100 -0.792 0.000 1.090 17 T CB 1.031 69.702 68.868 -0.329 0.000 1.292 17 T HN 0.844 nan 8.240 nan 0.000 0.480 18 R N 1.933 122.119 120.500 -0.523 0.000 2.341 18 R HA 0.030 4.370 4.340 0.000 0.000 0.213 18 R C 0.975 177.174 176.300 -0.169 0.000 1.082 18 R CA 0.112 56.062 56.100 -0.250 0.000 1.017 18 R CB -0.125 30.129 30.300 -0.076 0.000 0.860 18 R HN 0.453 nan 8.270 nan 0.000 0.473 19 N N 2.758 121.347 118.700 -0.185 0.000 2.440 19 N HA -0.095 4.646 4.740 0.000 0.000 0.265 19 N C -0.513 174.935 175.510 -0.103 0.000 1.239 19 N CA 0.368 53.348 53.050 -0.117 0.000 0.909 19 N CB 0.782 39.203 38.487 -0.109 0.000 1.066 19 N HN 0.128 nan 8.380 nan 0.000 0.474 20 D N 2.907 123.268 120.400 -0.064 0.000 2.889 20 D HA 0.059 4.699 4.640 0.000 0.000 0.243 20 D C -0.134 176.145 176.300 -0.035 0.000 1.270 20 D CA -0.403 53.570 54.000 -0.045 0.000 0.838 20 D CB -0.313 40.472 40.800 -0.025 0.000 1.040 20 D HN 0.017 nan 8.370 nan 0.000 0.480 21 V N 1.321 121.210 119.914 -0.041 0.000 2.583 21 V HA 0.173 4.293 4.120 0.000 0.000 0.287 21 V C 1.036 177.114 176.094 -0.026 0.000 1.051 21 V CA -0.774 61.507 62.300 -0.032 0.000 1.010 21 V CB 1.139 32.941 31.823 -0.035 0.000 0.988 21 V HN 0.525 nan 8.190 nan 0.000 0.478 22 S N 2.349 118.038 115.700 -0.018 0.000 2.558 22 S HA -0.040 4.431 4.470 0.000 0.000 0.293 22 S C 0.689 175.281 174.600 -0.013 0.000 1.292 22 S CA -0.133 58.060 58.200 -0.012 0.000 1.063 22 S CB 0.256 63.450 63.200 -0.009 0.000 0.831 22 S HN 0.750 nan 8.310 nan 0.000 0.499 23 D N 2.323 122.719 120.400 -0.007 0.000 2.182 23 D HA -0.109 4.532 4.640 0.000 0.000 0.201 23 D C 2.012 178.307 176.300 -0.007 0.000 0.986 23 D CA 1.598 55.594 54.000 -0.006 0.000 0.847 23 D CB -0.358 40.444 40.800 0.003 0.000 0.942 23 D HN 0.612 nan 8.370 nan 0.000 0.467 24 S N 0.174 115.870 115.700 -0.006 0.000 2.354 24 S HA -0.244 4.226 4.470 0.000 0.000 0.219 24 S C 1.824 176.418 174.600 -0.010 0.000 1.035 24 S CA 1.374 59.570 58.200 -0.007 0.000 1.037 24 S CB -0.189 63.008 63.200 -0.006 0.000 0.956 24 S HN 0.242 nan 8.310 nan 0.000 0.428 25 E N 0.562 120.754 120.200 -0.013 0.000 2.106 25 E HA -0.115 4.235 4.350 0.000 0.000 0.192 25 E C 2.358 178.946 176.600 -0.019 0.000 0.984 25 E CA 0.937 57.327 56.400 -0.016 0.000 0.806 25 E CB -0.100 29.589 29.700 -0.018 0.000 0.750 25 E HN 0.524 nan 8.360 nan 0.000 0.458 26 K N 1.077 121.465 120.400 -0.021 0.000 2.001 26 K HA -0.190 4.131 4.320 0.000 0.000 0.214 26 K C 2.197 178.785 176.600 -0.020 0.000 1.050 26 K CA 1.287 57.560 56.287 -0.024 0.000 0.934 26 K CB -0.116 32.368 32.500 -0.026 0.000 0.718 26 K HN -0.030 nan 8.250 nan 0.000 0.443 27 K N 0.340 120.731 120.400 -0.015 0.000 2.020 27 K HA -0.183 4.138 4.320 0.000 0.000 0.212 27 K C 2.281 178.873 176.600 -0.013 0.000 1.050 27 K CA 1.451 57.731 56.287 -0.012 0.000 0.929 27 K CB -0.269 32.226 32.500 -0.007 0.000 0.714 27 K HN 0.180 nan 8.250 nan 0.000 0.443 28 A N 0.849 123.661 122.820 -0.013 0.000 1.892 28 A HA -0.208 4.112 4.320 0.000 0.000 0.218 28 A C 2.284 179.857 177.584 -0.018 0.000 1.188 28 A CA 2.454 54.483 52.037 -0.014 0.000 0.631 28 A CB -1.125 17.867 19.000 -0.014 0.000 0.822 28 A HN 0.353 nan 8.150 nan 0.000 0.447 29 T N -0.400 114.141 114.554 -0.022 0.000 2.708 29 T HA -0.115 4.235 4.350 0.000 0.000 0.266 29 T C 1.879 176.561 174.700 -0.030 0.000 1.037 29 T CA 1.524 63.608 62.100 -0.028 0.000 1.146 29 T CB -0.528 68.322 68.868 -0.031 0.000 0.865 29 T HN 0.152 nan 8.240 nan 0.000 0.435 30 V N 1.455 121.353 119.914 -0.027 0.000 2.324 30 V HA -0.212 3.908 4.120 0.000 0.000 0.250 30 V C 2.537 178.617 176.094 -0.024 0.000 1.060 30 V CA 1.874 64.158 62.300 -0.027 0.000 1.042 30 V CB -0.549 31.261 31.823 -0.022 0.000 0.650 30 V HN 0.552 nan 8.190 nan 0.000 0.450 31 E N -0.384 119.805 120.200 -0.019 0.000 2.072 31 E HA -0.231 4.119 4.350 0.000 0.000 0.191 31 E C 2.190 178.779 176.600 -0.018 0.000 0.985 31 E CA 1.298 57.689 56.400 -0.015 0.000 0.801 31 E CB -0.091 29.602 29.700 -0.011 0.000 0.750 31 E HN 0.437 nan 8.360 nan 0.000 0.452 32 L N 1.105 122.315 121.223 -0.022 0.000 2.017 32 L HA -0.167 4.173 4.340 0.000 0.000 0.208 32 L C 2.099 178.947 176.870 -0.037 0.000 1.073 32 L CA 1.550 56.375 54.840 -0.025 0.000 0.745 32 L CB -0.565 41.477 42.059 -0.028 0.000 0.894 32 L HN 0.193 nan 8.230 nan 0.000 0.432 33 L N -0.478 120.716 121.223 -0.047 0.000 1.994 33 L HA -0.223 4.117 4.340 0.000 0.000 0.208 33 L C 2.420 179.252 176.870 -0.063 0.000 1.071 33 L CA 1.453 56.251 54.840 -0.070 0.000 0.745 33 L CB -0.874 41.143 42.059 -0.070 0.000 0.892 33 L HN 0.362 nan 8.230 nan 0.000 0.431 34 N N 0.080 118.756 118.700 -0.040 0.000 2.205 34 N HA -0.225 4.515 4.740 0.000 0.000 0.186 34 N C 1.935 177.437 175.510 -0.013 0.000 1.015 34 N CA 1.198 54.232 53.050 -0.026 0.000 0.862 34 N CB -0.209 38.269 38.487 -0.015 0.000 0.986 34 N HN 0.289 nan 8.380 nan 0.000 0.429 35 R N 0.755 121.249 120.500 -0.011 0.000 2.096 35 R HA -0.062 4.278 4.340 0.000 0.000 0.235 35 R C 1.889 178.204 176.300 0.025 0.000 1.127 35 R CA 1.128 57.232 56.100 0.007 0.000 0.968 35 R CB 0.164 30.466 30.300 0.005 0.000 0.861 35 R HN 0.192 nan 8.270 nan 0.000 0.440 36 Q N -0.196 119.603 119.800 -0.002 0.000 2.083 36 Q HA -0.077 4.264 4.340 0.000 0.000 0.198 36 Q C 2.249 178.262 176.000 0.021 0.000 0.969 36 Q CA 1.161 56.973 55.803 0.014 0.000 0.838 36 Q CB -0.235 28.414 28.738 -0.148 0.000 0.900 36 Q HN 0.225 nan 8.270 nan 0.000 0.436 37 V N 1.663 121.542 119.914 -0.058 0.000 2.282 37 V HA -0.279 3.841 4.120 0.000 0.000 0.249 37 V C 2.384 178.518 176.094 0.067 0.000 1.057 37 V CA 1.667 63.951 62.300 -0.027 0.000 1.032 37 V CB -0.630 31.170 31.823 -0.038 0.000 0.645 37 V HN 0.271 nan 8.190 nan 0.000 0.447 38 I N -0.513 120.090 120.570 0.055 0.000 2.163 38 I HA -0.355 3.816 4.170 0.000 0.000 0.243 38 I C 2.668 178.835 176.117 0.083 0.000 1.085 38 I CA 2.119 63.454 61.300 0.059 0.000 1.347 38 I CB -0.445 37.578 38.000 0.040 0.000 1.044 38 I HN 0.393 nan 8.210 nan 0.000 0.408 39 Q N 0.496 120.364 119.800 0.114 0.000 2.050 39 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 39 Q C 2.255 178.316 176.000 0.103 0.000 0.980 39 Q CA 1.956 57.821 55.803 0.104 0.000 0.840 39 Q CB -0.058 28.761 28.738 0.135 0.000 0.898 39 Q HN 0.338 nan 8.270 nan 0.000 0.424 40 F N 0.381 120.298 119.950 -0.055 0.000 2.146 40 F HA -0.140 4.387 4.527 0.000 0.000 0.298 40 F C 2.057 177.828 175.800 -0.048 0.000 1.096 40 F CA 0.909 58.872 58.000 -0.061 0.000 1.275 40 F CB -0.280 38.699 39.000 -0.034 0.000 1.008 40 F HN 0.102 nan 8.300 nan 0.000 0.480 41 I N -0.263 120.405 120.570 0.164 0.000 2.208 41 I HA -0.309 3.861 4.170 0.000 0.000 0.245 41 I C 2.175 178.310 176.117 0.031 0.000 1.097 41 I CA 1.832 63.181 61.300 0.082 0.000 1.363 41 I CB -0.467 37.572 38.000 0.065 0.000 1.051 41 I HN 0.079 nan 8.210 nan 0.000 0.413 42 D N 0.910 121.323 120.400 0.022 0.000 2.117 42 D HA -0.189 4.452 4.640 0.000 0.000 0.198 42 D C 2.016 178.286 176.300 -0.050 0.000 0.982 42 D CA 0.973 54.972 54.000 -0.002 0.000 0.828 42 D CB 0.011 40.818 40.800 0.010 0.000 0.967 42 D HN 0.119 nan 8.370 nan 0.000 0.464 43 L N 0.345 121.503 121.223 -0.108 0.000 2.083 43 L HA -0.117 4.223 4.340 0.000 0.000 0.209 43 L C 2.304 179.072 176.870 -0.169 0.000 1.083 43 L CA 2.094 56.807 54.840 -0.211 0.000 0.752 43 L CB -0.858 40.937 42.059 -0.440 0.000 0.899 43 L HN 0.162 nan 8.230 nan 0.000 0.433 44 S N -1.176 114.458 115.700 -0.111 0.000 2.383 44 S HA -0.170 4.300 4.470 0.000 0.000 0.227 44 S C 2.047 176.577 174.600 -0.116 0.000 1.026 44 S CA 1.328 59.479 58.200 -0.081 0.000 0.981 44 S CB -0.927 62.259 63.200 -0.023 0.000 0.818 44 S HN 0.483 nan 8.310 nan 0.000 0.472 45 L N 0.702 121.874 121.223 -0.085 0.000 2.046 45 L HA -0.006 4.334 4.340 0.000 0.000 0.208 45 L C 2.668 179.444 176.870 -0.156 0.000 1.077 45 L CA 1.355 56.143 54.840 -0.086 0.000 0.747 45 L CB -0.596 41.456 42.059 -0.011 0.000 0.896 45 L HN 0.316 nan 8.230 nan 0.000 0.432 46 I N -0.565 119.912 120.570 -0.155 0.000 2.226 46 I HA -0.276 3.894 4.170 0.000 0.000 0.245 46 I C 2.503 178.403 176.117 -0.361 0.000 1.100 46 I CA 1.429 62.564 61.300 -0.275 0.000 1.374 46 I CB -0.479 37.404 38.000 -0.194 0.000 1.057 46 I HN 0.268 nan 8.210 nan 0.000 0.413 47 T N 0.629 115.055 114.554 -0.212 0.000 2.699 47 T HA -0.191 4.159 4.350 0.000 0.000 0.268 47 T C 1.980 176.465 174.700 -0.358 0.000 1.036 47 T CA 1.202 63.199 62.100 -0.171 0.000 1.147 47 T CB -0.117 68.722 68.868 -0.048 0.000 0.862 47 T HN 0.167 nan 8.240 nan 0.000 0.446 48 K N 0.795 120.892 120.400 -0.504 0.000 2.148 48 K HA 0.039 4.360 4.320 0.000 0.000 0.204 48 K C 2.520 178.577 176.600 -0.905 0.000 1.050 48 K CA 0.712 56.448 56.287 -0.918 0.000 0.942 48 K CB -0.297 31.501 32.500 -1.171 0.000 0.724 48 K HN 0.297 nan 8.250 nan 0.000 0.446 49 Q N 0.389 119.901 119.800 -0.480 0.000 2.030 49 Q HA -0.102 4.238 4.340 0.000 0.000 0.204 49 Q C 2.040 177.975 176.000 -0.108 0.000 0.986 49 Q CA 1.826 57.564 55.803 -0.108 0.000 0.843 49 Q CB -0.243 28.421 28.738 -0.123 0.000 0.904 49 Q HN 0.270 nan 8.270 nan 0.000 0.420 50 A N -0.174 122.446 122.820 -0.333 0.000 1.877 50 A HA -0.240 4.080 4.320 0.000 0.000 0.216 50 A C 1.923 179.295 177.584 -0.354 0.000 1.186 50 A CA 2.002 53.794 52.037 -0.408 0.000 0.620 50 A CB -1.012 17.849 19.000 -0.231 0.000 0.822 50 A HN 0.609 nan 8.150 nan 0.000 0.443 51 H N -1.627 117.234 119.070 -0.349 0.000 2.289 51 H HA -0.231 4.325 4.556 0.000 0.000 0.296 51 H C 1.834 177.210 175.328 0.079 0.000 1.091 51 H CA 2.566 58.457 56.048 -0.261 0.000 1.274 51 H CB -0.276 29.167 29.762 -0.531 0.000 1.364 51 H HN 0.614 nan 8.280 nan 0.000 0.490 52 W N 0.581 121.876 121.300 -0.008 0.000 2.388 52 W HA 0.003 4.663 4.660 0.000 0.000 0.294 52 W C 1.090 177.633 176.519 0.040 0.000 1.212 52 W CA 0.729 58.078 57.345 0.007 0.000 1.271 52 W CB -0.513 28.996 29.460 0.082 0.000 1.126 52 W HN 0.376 nan 8.180 nan 0.000 0.535 53 N N 0.334 119.197 118.700 0.272 0.000 2.251 53 N HA 0.064 4.805 4.740 0.000 0.000 0.217 53 N C 0.379 176.068 175.510 0.298 0.000 1.124 53 N CA 0.177 53.400 53.050 0.288 0.000 0.843 53 N CB 0.004 38.700 38.487 0.348 0.000 1.024 53 N HN 0.207 nan 8.380 nan 0.000 0.501 54 M N -0.387 119.307 119.600 0.157 0.000 2.342 54 M HA 0.519 4.999 4.480 0.000 0.000 0.332 54 M C -0.364 176.091 176.300 0.259 0.000 1.166 54 M CA -0.284 55.174 55.300 0.262 0.000 1.086 54 M CB 1.569 34.273 32.600 0.174 0.000 1.541 54 M HN -0.242 nan 8.290 nan 0.000 0.462 55 R N 0.562 121.192 120.500 0.218 0.000 2.707 55 R HA 0.857 5.197 4.340 0.000 0.000 0.272 55 R C -0.671 175.680 176.300 0.085 0.000 1.011 55 R CA -0.289 55.815 56.100 0.008 0.000 0.893 55 R CB 2.421 32.678 30.300 -0.071 0.000 1.233 55 R HN 1.166 nan 8.270 nan 0.000 0.464 56 G N 0.411 109.229 108.800 0.029 0.000 2.362 56 G HA2 0.218 4.178 3.960 0.000 0.000 0.517 56 G HA3 0.218 4.178 3.960 0.000 0.000 0.517 56 G C -1.174 173.780 174.900 0.091 0.000 1.256 56 G CA -0.591 44.543 45.100 0.057 0.000 1.027 56 G HN 0.760 nan 8.290 nan 0.000 0.491 57 A N -0.163 122.697 122.820 0.065 0.000 2.565 57 A HA 0.477 4.797 4.320 0.000 0.000 0.237 57 A C 1.306 178.932 177.584 0.070 0.000 1.053 57 A CA 1.785 53.856 52.037 0.056 0.000 0.755 57 A CB -0.265 18.755 19.000 0.033 0.000 0.980 57 A HN 2.592 nan 8.150 nan 0.000 0.506 58 N N 0.124 118.858 118.700 0.056 0.000 2.747 58 N HA -0.240 4.500 4.740 0.000 0.000 0.249 58 N C -0.026 175.506 175.510 0.037 0.000 1.107 58 N CA 1.438 54.501 53.050 0.023 0.000 0.707 58 N CB -1.878 36.600 38.487 -0.015 0.000 1.054 58 N HN 0.796 nan 8.380 nan 0.000 0.555 59 F N 0.457 120.390 119.950 -0.030 0.000 2.039 59 F HA -0.040 4.487 4.527 0.000 0.000 0.294 59 F C 2.103 177.890 175.800 -0.022 0.000 1.130 59 F CA 1.698 59.679 58.000 -0.031 0.000 1.189 59 F CB -0.584 38.383 39.000 -0.054 0.000 0.983 59 F HN 0.172 nan 8.300 nan 0.000 0.471 60 I N 1.360 121.684 120.570 -0.409 0.000 2.151 60 I HA -0.268 3.902 4.170 0.000 0.000 0.243 60 I C 2.440 178.360 176.117 -0.328 0.000 1.080 60 I CA 1.857 62.864 61.300 -0.488 0.000 1.339 60 I CB -1.212 36.746 38.000 -0.070 0.000 1.039 60 I HN 0.305 nan 8.210 nan 0.000 0.409 61 A N -0.669 122.024 122.820 -0.213 0.000 1.902 61 A HA -0.146 4.174 4.320 0.000 0.000 0.217 61 A C 2.388 179.822 177.584 -0.251 0.000 1.181 61 A CA 2.129 54.047 52.037 -0.197 0.000 0.623 61 A CB -1.218 17.686 19.000 -0.161 0.000 0.818 61 A HN 0.333 nan 8.150 nan 0.000 0.443 62 V N -0.564 119.198 119.914 -0.253 0.000 2.358 62 V HA -0.245 3.876 4.120 0.000 0.000 0.246 62 V C 2.440 178.360 176.094 -0.289 0.000 1.047 62 V CA 2.408 64.553 62.300 -0.259 0.000 1.035 62 V CB -0.986 30.736 31.823 -0.169 0.000 0.658 62 V HN 0.851 nan 8.190 nan 0.000 0.452 63 H N 1.015 119.798 119.070 -0.479 0.000 2.289 63 H HA -0.202 4.354 4.556 0.000 0.000 0.296 63 H C 2.268 177.476 175.328 -0.200 0.000 1.091 63 H CA 2.505 58.278 56.048 -0.458 0.000 1.274 63 H CB -0.036 29.126 29.762 -1.000 0.000 1.364 63 H HN 0.541 nan 8.280 nan 0.000 0.490 64 E N -0.126 119.908 120.200 -0.278 0.000 2.072 64 E HA -0.182 4.168 4.350 0.000 0.000 0.191 64 E C 2.439 178.819 176.600 -0.367 0.000 0.985 64 E CA 0.985 57.220 56.400 -0.275 0.000 0.801 64 E CB -0.170 29.430 29.700 -0.166 0.000 0.750 64 E HN 0.547 nan 8.360 nan 0.000 0.452 65 M N 1.101 120.450 119.600 -0.418 0.000 2.082 65 M HA -0.230 4.250 4.480 0.000 0.000 0.258 65 M C 2.148 177.844 176.300 -1.006 0.000 1.069 65 M CA 1.608 56.538 55.300 -0.617 0.000 1.102 65 M CB -0.097 32.143 32.600 -0.600 0.000 1.336 65 M HN 0.111 nan 8.290 nan 0.000 0.404 66 L N 0.054 120.770 121.223 -0.846 0.000 2.042 66 L HA -0.263 4.078 4.340 0.000 0.000 0.210 66 L C 2.132 178.615 176.870 -0.644 0.000 1.076 66 L CA 1.840 56.204 54.840 -0.792 0.000 0.749 66 L CB -0.966 40.825 42.059 -0.446 0.000 0.893 66 L HN 0.415 nan 8.230 nan 0.000 0.432 67 D N -0.017 119.990 120.400 -0.654 0.000 2.123 67 D HA -0.160 4.481 4.640 0.000 0.000 0.196 67 D C 2.144 178.222 176.300 -0.371 0.000 0.992 67 D CA 1.392 55.025 54.000 -0.613 0.000 0.833 67 D CB -0.061 40.394 40.800 -0.574 0.000 0.954 67 D HN 0.232 nan 8.370 nan 0.000 0.455 68 G N -0.616 107.972 108.800 -0.354 0.000 2.418 68 G HA2 -0.254 3.707 3.960 0.000 0.000 0.217 68 G HA3 -0.254 3.707 3.960 0.000 0.000 0.217 68 G C 1.622 176.466 174.900 -0.093 0.000 1.158 68 G CA 0.433 45.417 45.100 -0.194 0.000 0.771 68 G HN 0.375 nan 8.290 nan 0.000 0.545 69 F N 0.457 120.147 119.950 -0.433 0.000 2.126 69 F HA -0.117 4.410 4.527 0.000 0.000 0.299 69 F C 3.000 178.678 175.800 -0.203 0.000 1.096 69 F CA 0.892 58.535 58.000 -0.596 0.000 1.255 69 F CB -0.113 38.520 39.000 -0.611 0.000 0.997 69 F HN 0.041 nan 8.300 nan 0.000 0.479 70 R N 0.981 121.479 120.500 -0.002 0.000 2.096 70 R HA -0.161 4.179 4.340 0.000 0.000 0.240 70 R C 1.965 178.272 176.300 0.012 0.000 1.139 70 R CA 2.203 58.283 56.100 -0.033 0.000 0.952 70 R CB -1.032 29.163 30.300 -0.175 0.000 0.854 70 R HN 0.173 nan 8.270 nan 0.000 0.436 71 T N 0.932 115.481 114.554 -0.010 0.000 2.684 71 T HA -0.135 4.216 4.350 0.000 0.000 0.267 71 T C 1.844 176.588 174.700 0.073 0.000 1.036 71 T CA 1.748 63.857 62.100 0.014 0.000 1.148 71 T CB -0.356 68.509 68.868 -0.005 0.000 0.863 71 T HN 0.470 nan 8.240 nan 0.000 0.436 72 A N 1.172 124.080 122.820 0.148 0.000 1.877 72 A HA -0.006 4.314 4.320 0.000 0.000 0.216 72 A C 2.210 179.990 177.584 0.326 0.000 1.186 72 A CA 1.129 53.313 52.037 0.245 0.000 0.620 72 A CB -0.833 18.473 19.000 0.511 0.000 0.822 72 A HN 0.328 nan 8.150 nan 0.000 0.443 73 L N -0.036 121.401 121.223 0.357 0.000 2.013 73 L HA -0.183 4.157 4.340 0.000 0.000 0.212 73 L C 2.432 179.493 176.870 0.318 0.000 1.073 73 L CA 1.657 56.721 54.840 0.374 0.000 0.753 73 L CB -0.776 41.399 42.059 0.194 0.000 0.890 73 L HN 0.427 nan 8.230 nan 0.000 0.432 74 I N -0.727 119.945 120.570 0.170 0.000 2.226 74 I HA -0.312 3.859 4.170 0.000 0.000 0.245 74 I C 2.032 178.190 176.117 0.068 0.000 1.100 74 I CA 1.236 62.599 61.300 0.105 0.000 1.374 74 I CB -0.372 37.659 38.000 0.052 0.000 1.057 74 I HN 0.305 nan 8.210 nan 0.000 0.413 75 D N -0.238 120.179 120.400 0.027 0.000 2.117 75 D HA -0.178 4.462 4.640 0.000 0.000 0.198 75 D C 2.116 178.367 176.300 -0.082 0.000 0.982 75 D CA 1.270 55.233 54.000 -0.062 0.000 0.828 75 D CB -0.401 40.315 40.800 -0.140 0.000 0.967 75 D HN 0.413 nan 8.370 nan 0.000 0.464 76 H N 0.690 119.787 119.070 0.046 0.000 2.357 76 H HA -0.035 4.521 4.556 0.000 0.000 0.301 76 H C 2.403 177.639 175.328 -0.153 0.000 1.082 76 H CA 0.459 56.487 56.048 -0.034 0.000 1.342 76 H CB -0.465 29.325 29.762 0.046 0.000 1.389 76 H HN 0.153 nan 8.280 nan 0.000 0.511 77 L N 1.041 122.284 121.223 0.034 0.000 1.990 77 L HA -0.224 4.116 4.340 0.000 0.000 0.213 77 L C 1.791 178.625 176.870 -0.060 0.000 1.072 77 L CA 1.920 56.719 54.840 -0.069 0.000 0.755 77 L CB -0.228 41.884 42.059 0.088 0.000 0.889 77 L HN 0.072 nan 8.230 nan 0.000 0.432 78 D N -0.567 119.821 120.400 -0.020 0.000 2.144 78 D HA -0.165 4.475 4.640 0.000 0.000 0.199 78 D C 2.137 178.412 176.300 -0.042 0.000 0.984 78 D CA 1.756 55.740 54.000 -0.026 0.000 0.834 78 D CB -0.272 40.518 40.800 -0.017 0.000 0.955 78 D HN 0.412 nan 8.370 nan 0.000 0.465 79 T N 0.591 115.116 114.554 -0.048 0.000 2.708 79 T HA -0.108 4.242 4.350 0.000 0.000 0.266 79 T C 2.114 176.775 174.700 -0.065 0.000 1.037 79 T CA 0.981 63.051 62.100 -0.049 0.000 1.146 79 T CB -0.136 68.710 68.868 -0.037 0.000 0.865 79 T HN 0.168 nan 8.240 nan 0.000 0.435 80 M N 0.952 120.491 119.600 -0.101 0.000 2.117 80 M HA -0.019 4.461 4.480 0.000 0.000 0.262 80 M C 2.875 179.122 176.300 -0.089 0.000 1.065 80 M CA 1.513 56.739 55.300 -0.123 0.000 1.114 80 M CB -0.538 31.932 32.600 -0.217 0.000 1.361 80 M HN 0.296 nan 8.290 nan 0.000 0.408 81 A N 0.623 123.397 122.820 -0.077 0.000 1.883 81 A HA -0.199 4.121 4.320 0.000 0.000 0.217 81 A C 1.944 179.502 177.584 -0.042 0.000 1.186 81 A CA 1.914 53.919 52.037 -0.052 0.000 0.624 81 A CB -0.773 18.204 19.000 -0.037 0.000 0.822 81 A HN 0.548 nan 8.150 nan 0.000 0.444 82 E N -1.107 119.069 120.200 -0.041 0.000 2.110 82 E HA -0.229 4.121 4.350 0.000 0.000 0.193 82 E C 2.287 178.864 176.600 -0.038 0.000 0.988 82 E CA 1.235 57.614 56.400 -0.035 0.000 0.804 82 E CB -0.135 29.546 29.700 -0.032 0.000 0.745 82 E HN 0.450 nan 8.360 nan 0.000 0.458 83 R N 1.253 121.725 120.500 -0.045 0.000 2.081 83 R HA -0.091 4.249 4.340 0.000 0.000 0.235 83 R C 1.981 178.254 176.300 -0.044 0.000 1.131 83 R CA 1.642 57.715 56.100 -0.045 0.000 0.960 83 R CB -0.724 29.545 30.300 -0.051 0.000 0.856 83 R HN 0.152 nan 8.270 nan 0.000 0.436 84 A N -0.304 122.489 122.820 -0.045 0.000 1.883 84 A HA -0.114 4.207 4.320 0.000 0.000 0.217 84 A C 2.338 179.902 177.584 -0.034 0.000 1.186 84 A CA 1.879 53.892 52.037 -0.039 0.000 0.624 84 A CB -0.845 18.132 19.000 -0.038 0.000 0.822 84 A HN 0.177 nan 8.150 nan 0.000 0.444 85 V N -0.168 119.727 119.914 -0.032 0.000 2.407 85 V HA -0.319 3.801 4.120 0.000 0.000 0.248 85 V C 2.614 178.687 176.094 -0.035 0.000 1.055 85 V CA 2.265 64.548 62.300 -0.028 0.000 1.049 85 V CB -0.924 30.885 31.823 -0.023 0.000 0.662 85 V HN 0.642 nan 8.190 nan 0.000 0.455 86 Q N -0.448 119.329 119.800 -0.039 0.000 2.124 86 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 86 Q C 1.924 177.891 176.000 -0.056 0.000 0.977 86 Q CA 1.311 57.087 55.803 -0.046 0.000 0.850 86 Q CB -0.154 28.558 28.738 -0.043 0.000 0.901 86 Q HN 0.550 nan 8.270 nan 0.000 0.429 87 L N -0.930 120.264 121.223 -0.050 0.000 2.627 87 L HA 0.146 4.486 4.340 0.000 0.000 0.233 87 L C 1.002 177.841 176.870 -0.051 0.000 1.144 87 L CA 0.385 55.194 54.840 -0.052 0.000 0.892 87 L CB -0.062 41.971 42.059 -0.043 0.000 1.039 87 L HN 0.439 nan 8.230 nan 0.000 0.442 88 G N -0.481 108.290 108.800 -0.049 0.000 2.175 88 G HA2 -0.217 3.743 3.960 0.000 0.000 0.244 88 G HA3 -0.217 3.743 3.960 0.000 0.000 0.244 88 G C 0.536 175.423 174.900 -0.021 0.000 0.982 88 G CA -0.154 44.922 45.100 -0.039 0.000 0.641 88 G HN 0.511 nan 8.290 nan 0.000 0.527 89 G N -1.304 107.483 108.800 -0.022 0.000 2.510 89 G HA2 0.639 4.599 3.960 0.000 0.000 0.280 89 G HA3 0.639 4.599 3.960 0.000 0.000 0.280 89 G C -0.424 174.468 174.900 -0.012 0.000 1.386 89 G CA 0.062 45.152 45.100 -0.016 0.000 1.047 89 G HN 0.986 nan 8.290 nan 0.000 0.527 90 V N 0.514 120.422 119.914 -0.010 0.000 2.407 90 V HA 0.586 4.706 4.120 0.000 0.000 0.291 90 V C 0.511 176.600 176.094 -0.009 0.000 1.018 90 V CA -0.839 61.457 62.300 -0.007 0.000 0.842 90 V CB 0.983 32.805 31.823 -0.002 0.000 0.996 90 V HN 1.034 nan 8.190 nan 0.000 0.426 91 A N 6.490 129.304 122.820 -0.011 0.000 2.450 91 A HA 0.668 4.988 4.320 0.000 0.000 0.255 91 A C -0.392 177.188 177.584 -0.005 0.000 1.096 91 A CA -0.014 52.016 52.037 -0.013 0.000 0.778 91 A CB 0.003 18.994 19.000 -0.016 0.000 1.031 91 A HN 0.817 nan 8.150 nan 0.000 0.494 92 L N 3.038 124.258 121.223 -0.004 0.000 2.298 92 L HA 0.597 4.937 4.340 0.000 0.000 0.284 92 L C 0.980 177.854 176.870 0.008 0.000 1.013 92 L CA -0.080 54.762 54.840 0.003 0.000 0.824 92 L CB 1.825 43.887 42.059 0.004 0.000 1.221 92 L HN 0.875 nan 8.230 nan 0.000 0.418 93 G N 0.606 109.413 108.800 0.012 0.000 4.385 93 G HA2 0.081 4.041 3.960 0.000 0.000 0.283 93 G HA3 0.081 4.041 3.960 0.000 0.000 0.283 93 G C 0.298 175.211 174.900 0.022 0.000 1.020 93 G CA -0.018 45.093 45.100 0.018 0.000 0.790 93 G HN 0.513 nan 8.290 nan 0.000 0.420 94 T N -2.744 111.822 114.554 0.020 0.000 2.899 94 T HA 0.314 4.664 4.350 0.000 0.000 0.295 94 T C 1.520 176.236 174.700 0.026 0.000 1.033 94 T CA 0.635 62.748 62.100 0.022 0.000 1.084 94 T CB 1.890 70.769 68.868 0.019 0.000 0.979 94 T HN -0.056 nan 8.240 nan 0.000 0.532 95 T N 1.005 115.576 114.554 0.029 0.000 2.720 95 T HA -0.192 4.158 4.350 0.000 0.000 0.268 95 T C 2.016 176.734 174.700 0.030 0.000 1.037 95 T CA 1.923 64.043 62.100 0.033 0.000 1.144 95 T CB -0.513 68.376 68.868 0.035 0.000 0.864 95 T HN 0.729 nan 8.240 nan 0.000 0.444 96 Q N 0.512 120.328 119.800 0.026 0.000 2.084 96 Q HA -0.038 4.302 4.340 0.000 0.000 0.202 96 Q C 2.472 178.486 176.000 0.023 0.000 0.978 96 Q CA 1.272 57.089 55.803 0.024 0.000 0.844 96 Q CB -1.200 27.550 28.738 0.020 0.000 0.898 96 Q HN 0.507 nan 8.270 nan 0.000 0.426 97 V N 1.746 121.673 119.914 0.021 0.000 2.358 97 V HA -0.213 3.908 4.120 0.000 0.000 0.246 97 V C 2.501 178.609 176.094 0.023 0.000 1.047 97 V CA 1.189 63.501 62.300 0.020 0.000 1.035 97 V CB -0.496 31.338 31.823 0.018 0.000 0.658 97 V HN 0.225 nan 8.190 nan 0.000 0.452 98 I N 0.856 121.443 120.570 0.027 0.000 2.142 98 I HA -0.252 3.918 4.170 0.000 0.000 0.240 98 I C 2.485 178.621 176.117 0.031 0.000 1.078 98 I CA 1.853 63.172 61.300 0.031 0.000 1.343 98 I CB -1.663 36.357 38.000 0.035 0.000 1.046 98 I HN 0.478 nan 8.210 nan 0.000 0.405 99 N N 1.126 119.845 118.700 0.032 0.000 2.104 99 N HA -0.205 4.535 4.740 0.000 0.000 0.190 99 N C 1.938 177.466 175.510 0.029 0.000 1.024 99 N CA 2.244 55.314 53.050 0.033 0.000 0.853 99 N CB 0.140 38.648 38.487 0.034 0.000 1.008 99 N HN 0.454 nan 8.380 nan 0.000 0.424 100 S N -0.848 114.867 115.700 0.025 0.000 2.470 100 S HA 0.122 4.593 4.470 0.000 0.000 0.225 100 S C 1.535 176.147 174.600 0.021 0.000 1.006 100 S CA 0.314 58.527 58.200 0.022 0.000 0.934 100 S CB 0.185 63.396 63.200 0.019 0.000 0.778 100 S HN 0.178 nan 8.310 nan 0.000 0.517 101 K N 1.134 121.548 120.400 0.022 0.000 2.355 101 K HA 0.189 4.509 4.320 0.000 0.000 0.198 101 K C 0.546 177.160 176.600 0.024 0.000 1.039 101 K CA 0.129 56.429 56.287 0.021 0.000 1.075 101 K CB 0.459 32.970 32.500 0.019 0.000 0.870 101 K HN 0.413 nan 8.250 nan 0.000 0.540 102 T N 3.500 118.070 114.554 0.027 0.000 2.888 102 T HA 0.091 4.442 4.350 0.000 0.000 0.301 102 T C -1.598 173.117 174.700 0.026 0.000 1.001 102 T CA -1.112 61.005 62.100 0.028 0.000 1.147 102 T CB 0.903 69.790 68.868 0.031 0.000 0.931 102 T HN 0.023 nan 8.240 nan 0.000 0.541 103 P HA 0.216 nan 4.420 nan 0.000 0.255 103 P C -0.132 177.181 177.300 0.022 0.000 1.248 103 P CA 0.046 63.158 63.100 0.020 0.000 0.807 103 P CB 0.214 31.924 31.700 0.017 0.000 1.150 104 L N 0.735 121.974 121.223 0.026 0.000 2.276 104 L HA 0.335 4.675 4.340 0.000 0.000 0.286 104 L C 0.885 177.786 176.870 0.052 0.000 1.061 104 L CA -0.916 53.946 54.840 0.037 0.000 0.807 104 L CB 1.222 43.301 42.059 0.033 0.000 1.177 104 L HN -0.130 nan 8.230 nan 0.000 0.429 105 K N 2.511 122.944 120.400 0.055 0.000 2.451 105 K HA 0.023 4.343 4.320 0.000 0.000 0.280 105 K C 0.369 177.015 176.600 0.077 0.000 1.020 105 K CA -0.102 56.215 56.287 0.051 0.000 1.008 105 K CB 0.738 33.259 32.500 0.035 0.000 0.917 105 K HN 0.590 nan 8.250 nan 0.000 0.478 106 S N 3.674 119.415 115.700 0.067 0.000 2.642 106 S HA -0.180 4.290 4.470 0.000 0.000 0.308 106 S C -0.619 174.049 174.600 0.113 0.000 1.255 106 S CA -0.097 58.157 58.200 0.092 0.000 1.057 106 S CB -0.011 63.226 63.200 0.063 0.000 0.785 106 S HN 0.466 nan 8.310 nan 0.000 0.500 107 Y N 7.006 127.334 120.300 0.047 0.000 2.335 107 Y HA 0.368 4.918 4.550 0.000 0.000 0.331 107 Y C -1.652 174.278 175.900 0.051 0.000 1.094 107 Y CA -1.991 56.144 58.100 0.057 0.000 1.253 107 Y CB 0.647 39.156 38.460 0.081 0.000 1.203 107 Y HN 0.543 nan 8.280 nan 0.000 0.508 108 P HA -0.009 nan 4.420 nan 0.000 0.263 108 P C -0.278 177.000 177.300 -0.037 0.000 1.195 108 P CA 0.467 63.431 63.100 -0.227 0.000 0.762 108 P CB 0.790 32.267 31.700 -0.372 0.000 0.799 109 L N 2.302 123.544 121.223 0.031 0.000 2.685 109 L HA 0.134 4.474 4.340 0.000 0.000 0.233 109 L C 1.111 177.986 176.870 0.008 0.000 1.173 109 L CA 0.246 55.141 54.840 0.091 0.000 0.961 109 L CB -0.386 41.734 42.059 0.103 0.000 1.217 109 L HN 0.407 nan 8.230 nan 0.000 0.478 110 D N 0.284 120.635 120.400 -0.080 0.000 2.527 110 D HA 0.089 4.729 4.640 0.000 0.000 0.224 110 D C 0.554 176.694 176.300 -0.267 0.000 1.217 110 D CA -0.184 53.742 54.000 -0.124 0.000 0.819 110 D CB 0.232 41.004 40.800 -0.046 0.000 1.061 110 D HN 0.362 nan 8.370 nan 0.000 0.515 111 I N -2.204 118.152 120.570 -0.356 0.000 2.797 111 I HA 0.424 4.594 4.170 0.000 0.000 0.310 111 I C 0.380 176.163 176.117 -0.557 0.000 0.990 111 I CA -0.617 60.441 61.300 -0.403 0.000 1.228 111 I CB 1.396 39.114 38.000 -0.469 0.000 1.406 111 I HN -0.227 nan 8.210 nan 0.000 0.534 112 H N 1.165 120.228 119.070 -0.011 0.000 3.051 112 H HA 0.148 4.704 4.556 0.000 0.000 0.218 112 H C 0.026 175.477 175.328 0.206 0.000 0.898 112 H CA -0.233 55.925 56.048 0.184 0.000 0.989 112 H CB 0.021 29.850 29.762 0.111 0.000 1.343 112 H HN 0.696 nan 8.280 nan 0.000 0.499 113 N N 1.742 120.559 118.700 0.194 0.000 2.356 113 N HA -0.065 4.675 4.740 0.000 0.000 0.252 113 N C 1.464 177.100 175.510 0.211 0.000 1.241 113 N CA 0.219 53.362 53.050 0.154 0.000 0.861 113 N CB 1.101 39.632 38.487 0.073 0.000 1.075 113 N HN -0.149 nan 8.380 nan 0.000 0.461 114 V N 2.450 122.489 119.914 0.209 0.000 2.287 114 V HA -0.286 3.835 4.120 0.000 0.000 0.248 114 V C 2.217 178.408 176.094 0.162 0.000 1.053 114 V CA 1.651 64.080 62.300 0.215 0.000 1.027 114 V CB -0.651 31.266 31.823 0.156 0.000 0.646 114 V HN 0.738 nan 8.190 nan 0.000 0.447 115 Q N -0.364 119.496 119.800 0.100 0.000 2.135 115 Q HA -0.220 4.121 4.340 0.000 0.000 0.204 115 Q C 2.049 178.084 176.000 0.059 0.000 0.981 115 Q CA 1.692 57.535 55.803 0.067 0.000 0.856 115 Q CB -0.591 28.172 28.738 0.042 0.000 0.902 115 Q HN 0.660 nan 8.270 nan 0.000 0.425 116 D N -0.244 120.176 120.400 0.033 0.000 2.097 116 D HA -0.143 4.498 4.640 0.000 0.000 0.195 116 D C 1.902 178.189 176.300 -0.021 0.000 0.989 116 D CA 1.005 54.980 54.000 -0.041 0.000 0.827 116 D CB -0.296 40.425 40.800 -0.132 0.000 0.966 116 D HN 0.359 nan 8.370 nan 0.000 0.456 117 H N -0.040 119.088 119.070 0.096 0.000 2.353 117 H HA -0.075 4.481 4.556 0.000 0.000 0.300 117 H C 2.187 177.606 175.328 0.151 0.000 1.090 117 H CA 0.560 56.716 56.048 0.180 0.000 1.327 117 H CB -0.270 29.609 29.762 0.195 0.000 1.383 117 H HN 0.077 nan 8.280 nan 0.000 0.508 118 L N 1.395 122.745 121.223 0.212 0.000 2.043 118 L HA -0.188 4.152 4.340 0.000 0.000 0.212 118 L C 2.300 179.233 176.870 0.105 0.000 1.075 118 L CA 1.681 56.592 54.840 0.119 0.000 0.752 118 L CB -0.561 41.541 42.059 0.072 0.000 0.891 118 L HN 0.145 nan 8.230 nan 0.000 0.432 119 K N -1.144 119.310 120.400 0.089 0.000 2.057 119 K HA -0.124 4.197 4.320 0.000 0.000 0.206 119 K C 1.944 178.599 176.600 0.091 0.000 1.050 119 K CA 0.934 57.263 56.287 0.070 0.000 0.935 119 K CB -0.073 32.448 32.500 0.036 0.000 0.715 119 K HN 0.206 nan 8.250 nan 0.000 0.439 120 E N 1.087 121.349 120.200 0.103 0.000 2.077 120 E HA -0.150 4.200 4.350 0.000 0.000 0.193 120 E C 2.107 178.878 176.600 0.285 0.000 0.989 120 E CA 1.004 57.480 56.400 0.127 0.000 0.800 120 E CB -0.163 29.539 29.700 0.003 0.000 0.746 120 E HN 0.294 nan 8.360 nan 0.000 0.452 121 L N 0.405 121.824 121.223 0.328 0.000 2.027 121 L HA -0.140 4.200 4.340 0.000 0.000 0.206 121 L C 2.581 179.611 176.870 0.266 0.000 1.074 121 L CA 1.082 56.113 54.840 0.318 0.000 0.745 121 L CB -0.594 41.569 42.059 0.173 0.000 0.898 121 L HN 0.056 nan 8.230 nan 0.000 0.433 122 A N 0.162 123.075 122.820 0.154 0.000 1.892 122 A HA -0.290 4.030 4.320 0.000 0.000 0.218 122 A C 1.915 179.599 177.584 0.167 0.000 1.188 122 A CA 2.330 54.447 52.037 0.134 0.000 0.631 122 A CB -0.660 18.396 19.000 0.094 0.000 0.822 122 A HN 0.393 nan 8.150 nan 0.000 0.447 123 D N -0.635 119.853 120.400 0.147 0.000 2.097 123 D HA -0.132 4.508 4.640 0.000 0.000 0.195 123 D C 2.238 178.617 176.300 0.131 0.000 0.989 123 D CA 1.189 55.260 54.000 0.118 0.000 0.827 123 D CB -0.323 40.532 40.800 0.090 0.000 0.966 123 D HN 0.295 nan 8.370 nan 0.000 0.456 124 R N 0.009 120.615 120.500 0.177 0.000 2.075 124 R HA -0.113 4.227 4.340 0.000 0.000 0.232 124 R C 2.400 178.748 176.300 0.080 0.000 1.126 124 R CA 0.747 56.926 56.100 0.131 0.000 0.963 124 R CB -1.247 29.156 30.300 0.171 0.000 0.858 124 R HN 0.363 nan 8.270 nan 0.000 0.435 125 Y N 1.318 121.628 120.300 0.017 0.000 2.181 125 Y HA -0.157 4.393 4.550 0.000 0.000 0.288 125 Y C 2.587 178.468 175.900 -0.032 0.000 1.146 125 Y CA 1.323 59.410 58.100 -0.022 0.000 1.164 125 Y CB -0.646 37.823 38.460 0.015 0.000 0.982 125 Y HN 0.133 nan 8.280 nan 0.000 0.515 126 A N 0.120 123.031 122.820 0.152 0.000 1.883 126 A HA -0.192 4.128 4.320 0.000 0.000 0.217 126 A C 2.288 179.888 177.584 0.028 0.000 1.186 126 A CA 1.896 53.981 52.037 0.080 0.000 0.624 126 A CB -1.079 17.970 19.000 0.081 0.000 0.822 126 A HN 0.470 nan 8.150 nan 0.000 0.444 127 I N -0.432 120.150 120.570 0.021 0.000 2.163 127 I HA -0.238 3.933 4.170 0.000 0.000 0.243 127 I C 2.367 178.463 176.117 -0.035 0.000 1.085 127 I CA 1.409 62.708 61.300 -0.002 0.000 1.347 127 I CB -0.359 37.643 38.000 0.004 0.000 1.044 127 I HN 0.175 nan 8.210 nan 0.000 0.408 128 V N 0.925 120.784 119.914 -0.091 0.000 2.307 128 V HA -0.261 3.860 4.120 0.000 0.000 0.245 128 V C 2.701 178.719 176.094 -0.125 0.000 1.045 128 V CA 1.865 64.073 62.300 -0.153 0.000 1.024 128 V CB -1.089 30.516 31.823 -0.363 0.000 0.651 128 V HN 0.481 nan 8.190 nan 0.000 0.449 129 A N 0.831 123.579 122.820 -0.120 0.000 1.851 129 A HA -0.264 4.057 4.320 0.000 0.000 0.216 129 A C 2.090 179.646 177.584 -0.046 0.000 1.195 129 A CA 2.266 54.251 52.037 -0.086 0.000 0.622 129 A CB -0.794 18.180 19.000 -0.042 0.000 0.831 129 A HN 0.590 nan 8.150 nan 0.000 0.444 130 N N 0.099 118.784 118.700 -0.025 0.000 2.166 130 N HA -0.156 4.584 4.740 0.000 0.000 0.186 130 N C 1.500 177.003 175.510 -0.012 0.000 1.019 130 N CA 1.571 54.612 53.050 -0.015 0.000 0.856 130 N CB -0.471 38.014 38.487 -0.004 0.000 0.993 130 N HN 0.622 nan 8.380 nan 0.000 0.426 131 D N 0.884 121.279 120.400 -0.009 0.000 2.084 131 D HA -0.088 4.552 4.640 0.000 0.000 0.196 131 D C 1.939 178.245 176.300 0.010 0.000 0.985 131 D CA 0.538 54.539 54.000 0.002 0.000 0.826 131 D CB -0.360 40.445 40.800 0.009 0.000 0.978 131 D HN -0.017 nan 8.370 nan 0.000 0.456 132 V N 0.679 120.609 119.914 0.026 0.000 2.490 132 V HA -0.182 3.939 4.120 0.000 0.000 0.250 132 V C 2.654 178.747 176.094 -0.001 0.000 1.061 132 V CA 2.228 64.553 62.300 0.043 0.000 1.064 132 V CB -0.479 31.420 31.823 0.126 0.000 0.670 132 V HN 0.179 nan 8.190 nan 0.000 0.461 133 R N -0.275 120.214 120.500 -0.018 0.000 2.096 133 R HA -0.184 4.156 4.340 0.000 0.000 0.235 133 R C 2.314 178.598 176.300 -0.026 0.000 1.127 133 R CA 1.980 58.061 56.100 -0.032 0.000 0.968 133 R CB -0.159 30.119 30.300 -0.038 0.000 0.861 133 R HN 0.497 nan 8.270 nan 0.000 0.440 134 K N -0.513 119.876 120.400 -0.018 0.000 2.167 134 K HA 0.061 4.381 4.320 0.000 0.000 0.203 134 K C 1.936 178.527 176.600 -0.016 0.000 1.052 134 K CA 0.917 57.194 56.287 -0.016 0.000 0.956 134 K CB 0.058 32.551 32.500 -0.011 0.000 0.735 134 K HN 0.180 nan 8.250 nan 0.000 0.451 135 A N 1.449 124.261 122.820 -0.013 0.000 2.024 135 A HA -0.160 4.161 4.320 0.000 0.000 0.220 135 A C 2.003 179.573 177.584 -0.024 0.000 1.164 135 A CA 1.191 53.218 52.037 -0.016 0.000 0.643 135 A CB -0.701 18.291 19.000 -0.013 0.000 0.806 135 A HN 0.186 nan 8.150 nan 0.000 0.451 136 I N -0.419 120.134 120.570 -0.028 0.000 2.127 136 I HA -0.255 3.915 4.170 0.000 0.000 0.241 136 I C 2.687 178.787 176.117 -0.028 0.000 1.075 136 I CA 1.472 62.752 61.300 -0.032 0.000 1.334 136 I CB -0.747 37.232 38.000 -0.036 0.000 1.040 136 I HN 0.401 nan 8.210 nan 0.000 0.405 137 G N -0.293 108.492 108.800 -0.024 0.000 2.484 137 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 137 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 137 G C 1.529 176.418 174.900 -0.019 0.000 1.130 137 G CA 0.422 45.509 45.100 -0.021 0.000 0.784 137 G HN 0.471 nan 8.290 nan 0.000 0.543 138 E N 0.349 120.538 120.200 -0.019 0.000 2.358 138 E HA 0.260 4.610 4.350 0.000 0.000 0.195 138 E C 1.265 177.854 176.600 -0.019 0.000 1.010 138 E CA -0.030 56.360 56.400 -0.017 0.000 0.856 138 E CB -0.022 29.669 29.700 -0.015 0.000 0.795 138 E HN 0.306 nan 8.360 nan 0.000 0.504 139 A N 1.286 124.092 122.820 -0.023 0.000 2.404 139 A HA 0.128 4.448 4.320 0.000 0.000 0.273 139 A C 0.577 178.147 177.584 -0.023 0.000 1.144 139 A CA -0.331 51.690 52.037 -0.025 0.000 0.806 139 A CB 0.498 19.480 19.000 -0.031 0.000 1.080 139 A HN 0.168 nan 8.150 nan 0.000 0.509 140 K N 1.658 122.045 120.400 -0.022 0.000 2.044 140 K HA -0.055 4.265 4.320 0.000 0.000 0.204 140 K C 0.202 176.789 176.600 -0.021 0.000 1.049 140 K CA 0.913 57.188 56.287 -0.020 0.000 0.945 140 K CB -0.095 32.395 32.500 -0.018 0.000 0.724 140 K HN 0.778 nan 8.250 nan 0.000 0.440 141 D N 1.905 122.291 120.400 -0.024 0.000 2.382 141 D HA -0.053 4.587 4.640 0.000 0.000 0.259 141 D C 0.439 176.723 176.300 -0.026 0.000 1.224 141 D CA 0.164 54.148 54.000 -0.026 0.000 0.894 141 D CB 0.540 41.323 40.800 -0.029 0.000 1.127 141 D HN 0.041 nan 8.370 nan 0.000 0.487 142 D N 3.423 123.808 120.400 -0.024 0.000 2.126 142 D HA -0.201 4.440 4.640 0.000 0.000 0.190 142 D C 1.052 177.337 176.300 -0.026 0.000 1.001 142 D CA 1.196 55.182 54.000 -0.024 0.000 0.841 142 D CB 0.086 40.873 40.800 -0.021 0.000 0.949 142 D HN 0.570 nan 8.370 nan 0.000 0.446 143 D N 0.125 120.509 120.400 -0.026 0.000 2.116 143 D HA -0.115 4.526 4.640 0.000 0.000 0.193 143 D C 2.088 178.369 176.300 -0.032 0.000 0.998 143 D CA 1.236 55.220 54.000 -0.028 0.000 0.836 143 D CB -0.625 40.157 40.800 -0.029 0.000 0.951 143 D HN 0.178 nan 8.370 nan 0.000 0.449 144 T N 0.541 115.074 114.554 -0.036 0.000 2.746 144 T HA -0.100 4.250 4.350 0.000 0.000 0.267 144 T C 2.000 176.673 174.700 -0.044 0.000 1.039 144 T CA 1.444 63.518 62.100 -0.043 0.000 1.142 144 T CB -0.297 68.545 68.868 -0.044 0.000 0.866 144 T HN 0.214 nan 8.240 nan 0.000 0.444 145 A N 1.479 124.277 122.820 -0.037 0.000 1.933 145 A HA -0.162 4.158 4.320 0.000 0.000 0.218 145 A C 2.082 179.644 177.584 -0.037 0.000 1.175 145 A CA 2.090 54.105 52.037 -0.037 0.000 0.628 145 A CB -0.805 18.177 19.000 -0.031 0.000 0.814 145 A HN 0.510 nan 8.150 nan 0.000 0.444 146 D N -0.148 120.233 120.400 -0.032 0.000 2.084 146 D HA -0.130 4.510 4.640 0.000 0.000 0.194 146 D C 1.767 178.051 176.300 -0.027 0.000 0.990 146 D CA 1.508 55.491 54.000 -0.027 0.000 0.826 146 D CB -0.226 40.561 40.800 -0.022 0.000 0.971 146 D HN 0.460 nan 8.370 nan 0.000 0.453 147 I N 0.171 120.723 120.570 -0.030 0.000 2.151 147 I HA -0.300 3.870 4.170 0.000 0.000 0.243 147 I C 2.379 178.466 176.117 -0.050 0.000 1.080 147 I CA 0.921 62.205 61.300 -0.027 0.000 1.339 147 I CB -0.328 37.645 38.000 -0.045 0.000 1.039 147 I HN 0.163 nan 8.210 nan 0.000 0.409 148 L N -0.180 121.000 121.223 -0.073 0.000 2.083 148 L HA -0.182 4.158 4.340 0.000 0.000 0.209 148 L C 2.598 179.416 176.870 -0.085 0.000 1.083 148 L CA 1.399 56.184 54.840 -0.091 0.000 0.752 148 L CB -0.954 41.062 42.059 -0.073 0.000 0.899 148 L HN 0.278 nan 8.230 nan 0.000 0.433 149 T N -0.013 114.502 114.554 -0.065 0.000 2.777 149 T HA -0.146 4.204 4.350 0.000 0.000 0.266 149 T C 2.076 176.727 174.700 -0.080 0.000 1.040 149 T CA 1.292 63.353 62.100 -0.066 0.000 1.141 149 T CB -0.223 68.616 68.868 -0.048 0.000 0.868 149 T HN 0.440 nan 8.240 nan 0.000 0.444 150 A N 1.562 124.351 122.820 -0.052 0.000 1.877 150 A HA 0.118 4.438 4.320 0.000 0.000 0.216 150 A C 2.652 180.140 177.584 -0.160 0.000 1.186 150 A CA 1.923 53.954 52.037 -0.011 0.000 0.620 150 A CB -1.163 17.899 19.000 0.102 0.000 0.822 150 A HN 0.509 nan 8.150 nan 0.000 0.443 151 A N -0.867 121.743 122.820 -0.350 0.000 1.877 151 A HA -0.098 4.222 4.320 0.000 0.000 0.216 151 A C 2.495 179.833 177.584 -0.410 0.000 1.186 151 A CA 2.195 53.743 52.037 -0.815 0.000 0.620 151 A CB -1.061 17.668 19.000 -0.451 0.000 0.822 151 A HN 0.608 nan 8.150 nan 0.000 0.443 152 S N -0.659 114.913 115.700 -0.213 0.000 2.359 152 S HA -0.259 4.211 4.470 0.000 0.000 0.224 152 S C 2.195 176.664 174.600 -0.217 0.000 1.035 152 S CA 1.893 59.995 58.200 -0.164 0.000 1.018 152 S CB -0.374 62.763 63.200 -0.105 0.000 0.876 152 S HN 0.562 nan 8.310 nan 0.000 0.448 153 R N 0.688 121.067 120.500 -0.201 0.000 2.103 153 R HA -0.113 4.227 4.340 0.000 0.000 0.242 153 R C 1.830 177.950 176.300 -0.300 0.000 1.142 153 R CA 2.176 58.160 56.100 -0.193 0.000 0.960 153 R CB -0.406 29.816 30.300 -0.130 0.000 0.858 153 R HN 0.408 nan 8.270 nan 0.000 0.439 154 D N -0.490 119.662 120.400 -0.414 0.000 2.123 154 D HA -0.082 4.558 4.640 0.000 0.000 0.200 154 D C 1.820 177.393 176.300 -1.213 0.000 0.976 154 D CA 0.870 54.404 54.000 -0.777 0.000 0.831 154 D CB -0.052 40.392 40.800 -0.594 0.000 0.974 154 D HN 0.145 nan 8.370 nan 0.000 0.469 155 L N 0.853 121.633 121.223 -0.737 0.000 2.083 155 L HA -0.168 4.173 4.340 0.000 0.000 0.209 155 L C 1.772 178.460 176.870 -0.303 0.000 1.083 155 L CA 1.275 55.812 54.840 -0.505 0.000 0.752 155 L CB -0.176 41.692 42.059 -0.319 0.000 0.899 155 L HN -0.093 nan 8.230 nan 0.000 0.433 156 D N -0.642 119.605 120.400 -0.255 0.000 2.178 156 D HA -0.201 4.440 4.640 0.000 0.000 0.201 156 D C 2.124 178.380 176.300 -0.073 0.000 0.980 156 D CA 0.939 54.866 54.000 -0.123 0.000 0.842 156 D CB -0.027 40.702 40.800 -0.119 0.000 0.948 156 D HN 0.251 nan 8.370 nan 0.000 0.472 157 K N -0.244 120.028 120.400 -0.213 0.000 2.057 157 K HA -0.115 4.205 4.320 0.000 0.000 0.206 157 K C 1.808 178.355 176.600 -0.088 0.000 1.050 157 K CA 0.828 57.053 56.287 -0.102 0.000 0.935 157 K CB -0.080 32.252 32.500 -0.280 0.000 0.715 157 K HN -0.039 nan 8.250 nan 0.000 0.439 158 F N 1.361 121.074 119.950 -0.395 0.000 2.134 158 F HA -0.142 4.385 4.527 0.000 0.000 0.299 158 F C 2.183 177.827 175.800 -0.259 0.000 1.097 158 F CA 0.434 58.023 58.000 -0.685 0.000 1.264 158 F CB -1.253 37.098 39.000 -1.082 0.000 1.001 158 F HN 0.073 nan 8.300 nan 0.000 0.479 159 L N -0.208 121.081 121.223 0.110 0.000 1.989 159 L HA -0.229 4.111 4.340 0.000 0.000 0.211 159 L C 2.303 179.297 176.870 0.207 0.000 1.071 159 L CA 1.866 56.789 54.840 0.139 0.000 0.749 159 L CB -1.331 40.816 42.059 0.147 0.000 0.890 159 L HN 0.331 nan 8.230 nan 0.000 0.431 160 W N -0.423 120.916 121.300 0.065 0.000 2.338 160 W HA -0.272 4.388 4.660 0.000 0.000 0.304 160 W C 2.204 178.899 176.519 0.293 0.000 1.212 160 W CA 1.600 59.024 57.345 0.131 0.000 1.264 160 W CB -0.758 28.756 29.460 0.090 0.000 1.142 160 W HN 0.185 nan 8.180 nan 0.000 0.512 161 F N 0.542 120.369 119.950 -0.205 0.000 2.134 161 F HA -0.158 4.369 4.527 0.000 0.000 0.299 161 F C 2.382 178.091 175.800 -0.152 0.000 1.097 161 F CA 1.364 59.165 58.000 -0.332 0.000 1.264 161 F CB -1.312 37.698 39.000 0.016 0.000 1.001 161 F HN -0.120 nan 8.300 nan 0.000 0.479 162 I N -0.219 120.448 120.570 0.161 0.000 2.113 162 I HA -0.298 3.872 4.170 0.000 0.000 0.238 162 I C 2.306 178.435 176.117 0.021 0.000 1.070 162 I CA 1.509 62.838 61.300 0.049 0.000 1.332 162 I CB -0.602 37.380 38.000 -0.030 0.000 1.044 162 I HN 0.115 nan 8.210 nan 0.000 0.402 163 E N 0.632 120.868 120.200 0.059 0.000 2.097 163 E HA -0.207 4.143 4.350 0.000 0.000 0.196 163 E C 2.198 178.822 176.600 0.040 0.000 1.000 163 E CA 1.672 58.114 56.400 0.070 0.000 0.804 163 E CB -0.132 29.645 29.700 0.129 0.000 0.740 163 E HN 0.366 nan 8.360 nan 0.000 0.454 164 S N 0.835 116.531 115.700 -0.007 0.000 2.500 164 S HA -0.051 4.419 4.470 0.000 0.000 0.239 164 S C 1.305 175.854 174.600 -0.085 0.000 0.989 164 S CA 0.461 58.627 58.200 -0.057 0.000 0.951 164 S CB -0.070 62.995 63.200 -0.227 0.000 0.759 164 S HN 0.255 nan 8.310 nan 0.000 0.523 165 N N 0.655 119.305 118.700 -0.082 0.000 2.299 165 N HA 0.219 4.959 4.740 0.000 0.000 0.187 165 N C 0.045 175.537 175.510 -0.030 0.000 1.099 165 N CA 0.130 53.132 53.050 -0.080 0.000 0.867 165 N CB 0.325 38.750 38.487 -0.103 0.000 0.974 165 N HN 0.389 nan 8.380 nan 0.000 0.477 166 I N 2.152 122.718 120.570 -0.006 0.000 2.471 166 I HA -0.002 4.168 4.170 0.000 0.000 0.286 166 I C 0.936 177.061 176.117 0.013 0.000 1.079 166 I CA 0.018 61.326 61.300 0.013 0.000 1.398 166 I CB 0.638 38.655 38.000 0.029 0.000 1.403 166 I HN -0.075 nan 8.210 nan 0.000 0.530 167 E N 0.000 120.208 120.200 0.013 0.000 2.725 167 E HA 0.000 4.350 4.350 0.000 0.000 0.291 167 E CA 0.000 56.407 56.400 0.012 0.000 0.976 167 E CB 0.000 29.707 29.700 0.011 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440