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 1jre_1_A DATA FIRST_RESID 11 DATA SEQUENCE ATNLLYTRND VSDSEKKATV ELLNRQVIQF IDLSLITKQA HWNMRGANFI DATA SEQUENCE AVHEMLDGFR TALICHLATM AERAVQLGGV ALGTTQVINS KTPLKSYPLD DATA SEQUENCE IHNVQDHLKE LADRYAIVAN DVRKAIGEAK DDDTADILTA ASRDLDKFLW DATA SEQUENCE FIESNIE 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.591 177.584 0.011 0.000 1.274 11 A CA 0.000 52.042 52.037 0.008 0.000 0.836 11 A CB 0.000 19.004 19.000 0.007 0.000 0.831 12 T N 1.917 116.479 114.554 0.014 0.000 3.574 12 T HA -0.137 4.216 4.350 0.005 0.000 0.406 12 T C 0.148 174.861 174.700 0.021 0.000 0.765 12 T CA 1.199 63.311 62.100 0.021 0.000 2.116 12 T CB -1.849 67.035 68.868 0.026 0.000 1.724 12 T HN 1.179 nan 8.240 nan 0.000 0.738 13 N N 0.107 118.817 118.700 0.016 0.000 2.280 13 N HA 0.281 5.024 4.740 0.005 0.000 0.192 13 N C 0.288 175.808 175.510 0.017 0.000 1.109 13 N CA -0.298 52.760 53.050 0.015 0.000 0.855 13 N CB 0.297 38.790 38.487 0.010 0.000 0.974 13 N HN 0.605 nan 8.380 nan 0.000 0.482 14 L N 1.187 122.422 121.223 0.021 0.000 2.367 14 L HA 0.189 4.531 4.340 0.005 0.000 0.275 14 L C 0.409 177.300 176.870 0.036 0.000 1.129 14 L CA -0.743 54.108 54.840 0.020 0.000 0.839 14 L CB 0.596 42.666 42.059 0.017 0.000 1.133 14 L HN 0.134 nan 8.230 nan 0.000 0.453 15 L N 2.723 123.961 121.223 0.026 0.000 2.467 15 L HA 0.054 4.397 4.340 0.005 0.000 0.270 15 L C 0.051 176.958 176.870 0.061 0.000 1.205 15 L CA 0.143 55.011 54.840 0.045 0.000 0.828 15 L CB -0.003 42.069 42.059 0.021 0.000 1.101 15 L HN 0.461 nan 8.230 nan 0.000 0.479 16 Y N 1.719 122.016 120.300 -0.004 0.000 2.425 16 Y HA 0.318 4.871 4.550 0.005 0.000 0.331 16 Y C 0.322 176.219 175.900 -0.005 0.000 1.157 16 Y CA 0.128 58.226 58.100 -0.004 0.000 1.372 16 Y CB 0.959 39.417 38.460 -0.003 0.000 1.253 16 Y HN 0.636 nan 8.280 nan 0.000 0.536 17 T N 5.868 119.791 114.554 -1.051 0.000 2.942 17 T HA 0.322 4.674 4.350 0.005 0.000 0.327 17 T C 0.129 174.320 174.700 -0.849 0.000 1.360 17 T CA -0.837 60.759 62.100 -0.839 0.000 1.055 17 T CB 1.018 69.680 68.868 -0.345 0.000 1.261 17 T HN 0.806 nan 8.240 nan 0.000 0.485 18 R N 1.862 122.030 120.500 -0.552 0.000 2.339 18 R HA 0.092 4.435 4.340 0.005 0.000 0.199 18 R C 0.843 177.054 176.300 -0.149 0.000 1.018 18 R CA -0.105 55.846 56.100 -0.247 0.000 1.036 18 R CB -0.113 30.128 30.300 -0.100 0.000 0.899 18 R HN 0.393 nan 8.270 nan 0.000 0.473 19 N N 1.774 120.369 118.700 -0.175 0.000 2.440 19 N HA -0.098 4.645 4.740 0.005 0.000 0.265 19 N C 0.087 175.554 175.510 -0.071 0.000 1.239 19 N CA 0.437 53.425 53.050 -0.104 0.000 0.909 19 N CB 1.017 39.443 38.487 -0.102 0.000 1.066 19 N HN -0.007 nan 8.380 nan 0.000 0.474 20 D N 2.034 122.408 120.400 -0.044 0.000 2.311 20 D HA -0.070 4.572 4.640 0.005 0.000 0.212 20 D C 0.228 176.516 176.300 -0.020 0.000 0.972 20 D CA 0.550 54.536 54.000 -0.024 0.000 0.887 20 D CB 0.300 41.089 40.800 -0.017 0.000 0.915 20 D HN 0.271 nan 8.370 nan 0.000 0.497 21 V N 1.162 121.060 119.914 -0.027 0.000 2.673 21 V HA -0.020 4.103 4.120 0.005 0.000 0.303 21 V C 0.787 176.872 176.094 -0.015 0.000 1.046 21 V CA -0.304 61.983 62.300 -0.021 0.000 1.126 21 V CB 0.980 32.787 31.823 -0.026 0.000 0.934 21 V HN 0.254 nan 8.190 nan 0.000 0.487 22 S N 2.487 118.181 115.700 -0.009 0.000 2.560 22 S HA 0.029 4.502 4.470 0.005 0.000 0.284 22 S C 0.728 175.327 174.600 -0.003 0.000 1.327 22 S CA -0.297 57.902 58.200 -0.003 0.000 1.055 22 S CB 0.550 63.749 63.200 -0.002 0.000 0.868 22 S HN 0.736 nan 8.310 nan 0.000 0.506 23 D N 2.359 122.761 120.400 0.003 0.000 2.172 23 D HA -0.140 4.503 4.640 0.005 0.000 0.196 23 D C 1.993 178.293 176.300 0.000 0.000 0.999 23 D CA 1.766 55.769 54.000 0.005 0.000 0.856 23 D CB -0.370 40.437 40.800 0.013 0.000 0.934 23 D HN 0.606 nan 8.370 nan 0.000 0.453 24 S N 0.033 115.733 115.700 -0.000 0.000 2.354 24 S HA -0.266 4.206 4.470 0.005 0.000 0.219 24 S C 1.970 176.566 174.600 -0.006 0.000 1.035 24 S CA 1.680 59.879 58.200 -0.002 0.000 1.037 24 S CB -0.268 62.931 63.200 -0.002 0.000 0.956 24 S HN 0.150 nan 8.310 nan 0.000 0.428 25 E N 0.922 121.118 120.200 -0.008 0.000 2.077 25 E HA -0.111 4.242 4.350 0.005 0.000 0.193 25 E C 2.072 178.663 176.600 -0.014 0.000 0.989 25 E CA 1.516 57.909 56.400 -0.011 0.000 0.800 25 E CB -0.216 29.477 29.700 -0.012 0.000 0.746 25 E HN 0.584 nan 8.360 nan 0.000 0.452 26 K N 0.255 120.646 120.400 -0.014 0.000 1.991 26 K HA -0.176 4.146 4.320 0.005 0.000 0.212 26 K C 2.257 178.848 176.600 -0.015 0.000 1.049 26 K CA 1.849 58.126 56.287 -0.017 0.000 0.932 26 K CB -0.198 32.292 32.500 -0.017 0.000 0.717 26 K HN 0.038 nan 8.250 nan 0.000 0.441 27 K N 0.462 120.856 120.400 -0.010 0.000 2.074 27 K HA -0.174 4.149 4.320 0.005 0.000 0.209 27 K C 2.256 178.850 176.600 -0.010 0.000 1.048 27 K CA 1.395 57.677 56.287 -0.008 0.000 0.926 27 K CB -0.227 32.270 32.500 -0.004 0.000 0.713 27 K HN 0.184 nan 8.250 nan 0.000 0.444 28 A N 0.935 123.749 122.820 -0.011 0.000 1.877 28 A HA -0.170 4.153 4.320 0.005 0.000 0.216 28 A C 2.275 179.849 177.584 -0.016 0.000 1.186 28 A CA 2.134 54.164 52.037 -0.012 0.000 0.620 28 A CB -0.986 18.008 19.000 -0.011 0.000 0.822 28 A HN 0.264 nan 8.150 nan 0.000 0.443 29 T N -0.263 114.279 114.554 -0.019 0.000 2.777 29 T HA -0.102 4.251 4.350 0.005 0.000 0.266 29 T C 1.873 176.557 174.700 -0.027 0.000 1.040 29 T CA 1.504 63.589 62.100 -0.025 0.000 1.141 29 T CB -0.454 68.397 68.868 -0.027 0.000 0.868 29 T HN 0.151 nan 8.240 nan 0.000 0.444 30 V N 1.732 121.632 119.914 -0.024 0.000 2.392 30 V HA -0.160 3.963 4.120 0.005 0.000 0.249 30 V C 2.652 178.733 176.094 -0.021 0.000 1.059 30 V CA 1.628 63.914 62.300 -0.024 0.000 1.051 30 V CB -0.515 31.297 31.823 -0.019 0.000 0.658 30 V HN 0.469 nan 8.190 nan 0.000 0.455 31 E N 0.154 120.344 120.200 -0.017 0.000 2.046 31 E HA -0.176 4.177 4.350 0.005 0.000 0.190 31 E C 2.182 178.773 176.600 -0.015 0.000 0.982 31 E CA 1.143 57.535 56.400 -0.013 0.000 0.800 31 E CB -0.173 29.521 29.700 -0.009 0.000 0.756 31 E HN 0.460 nan 8.360 nan 0.000 0.449 32 L N 0.992 122.204 121.223 -0.019 0.000 2.042 32 L HA -0.181 4.161 4.340 0.005 0.000 0.210 32 L C 2.259 179.110 176.870 -0.032 0.000 1.076 32 L CA 1.370 56.197 54.840 -0.022 0.000 0.749 32 L CB -0.801 41.243 42.059 -0.024 0.000 0.893 32 L HN 0.122 nan 8.230 nan 0.000 0.432 33 L N 0.050 121.248 121.223 -0.041 0.000 2.005 33 L HA -0.166 4.177 4.340 0.005 0.000 0.207 33 L C 2.419 179.255 176.870 -0.056 0.000 1.072 33 L CA 1.598 56.401 54.840 -0.062 0.000 0.744 33 L CB -1.490 40.532 42.059 -0.062 0.000 0.895 33 L HN 0.380 nan 8.230 nan 0.000 0.433 34 N N -0.544 118.135 118.700 -0.036 0.000 2.272 34 N HA -0.184 4.559 4.740 0.005 0.000 0.185 34 N C 1.967 177.471 175.510 -0.010 0.000 1.014 34 N CA 0.803 53.839 53.050 -0.023 0.000 0.870 34 N CB -0.085 38.394 38.487 -0.014 0.000 0.975 34 N HN 0.339 nan 8.380 nan 0.000 0.433 35 R N 0.731 121.227 120.500 -0.007 0.000 2.070 35 R HA -0.061 4.281 4.340 0.005 0.000 0.233 35 R C 2.101 178.419 176.300 0.030 0.000 1.137 35 R CA 1.139 57.245 56.100 0.010 0.000 0.945 35 R CB -0.011 30.294 30.300 0.008 0.000 0.845 35 R HN 0.271 nan 8.270 nan 0.000 0.430 36 Q N 0.049 119.857 119.800 0.013 0.000 2.084 36 Q HA -0.108 4.235 4.340 0.005 0.000 0.202 36 Q C 2.289 178.316 176.000 0.045 0.000 0.978 36 Q CA 1.195 57.026 55.803 0.047 0.000 0.844 36 Q CB -0.368 28.308 28.738 -0.105 0.000 0.898 36 Q HN 0.211 nan 8.270 nan 0.000 0.426 37 V N 1.517 121.404 119.914 -0.046 0.000 2.332 37 V HA -0.263 3.860 4.120 0.005 0.000 0.248 37 V C 2.345 178.474 176.094 0.059 0.000 1.055 37 V CA 1.584 63.867 62.300 -0.028 0.000 1.038 37 V CB -0.556 31.243 31.823 -0.040 0.000 0.651 37 V HN 0.277 nan 8.190 nan 0.000 0.450 38 I N -0.641 119.961 120.570 0.054 0.000 2.252 38 I HA -0.283 3.890 4.170 0.005 0.000 0.245 38 I C 2.636 178.799 176.117 0.077 0.000 1.102 38 I CA 1.697 63.030 61.300 0.055 0.000 1.385 38 I CB -0.354 37.667 38.000 0.036 0.000 1.064 38 I HN 0.376 nan 8.210 nan 0.000 0.414 39 Q N 0.582 120.448 119.800 0.110 0.000 2.084 39 Q HA -0.214 4.128 4.340 0.005 0.000 0.202 39 Q C 2.209 178.259 176.000 0.083 0.000 0.978 39 Q CA 1.940 57.798 55.803 0.092 0.000 0.844 39 Q CB -0.017 28.796 28.738 0.126 0.000 0.898 39 Q HN 0.332 nan 8.270 nan 0.000 0.426 40 F N 0.258 120.170 119.950 -0.064 0.000 2.163 40 F HA -0.114 4.415 4.527 0.004 0.000 0.297 40 F C 2.049 177.815 175.800 -0.057 0.000 1.094 40 F CA 0.832 58.791 58.000 -0.069 0.000 1.290 40 F CB -0.279 38.700 39.000 -0.034 0.000 1.017 40 F HN 0.086 nan 8.300 nan 0.000 0.483 41 I N -0.109 120.559 120.570 0.164 0.000 2.127 41 I HA -0.335 3.838 4.170 0.005 0.000 0.241 41 I C 2.256 178.386 176.117 0.021 0.000 1.075 41 I CA 1.956 63.302 61.300 0.077 0.000 1.334 41 I CB -0.501 37.533 38.000 0.058 0.000 1.040 41 I HN 0.089 nan 8.210 nan 0.000 0.405 42 D N 0.956 121.362 120.400 0.011 0.000 2.104 42 D HA -0.210 4.433 4.640 0.005 0.000 0.194 42 D C 2.205 178.461 176.300 -0.074 0.000 0.994 42 D CA 1.084 55.072 54.000 -0.019 0.000 0.830 42 D CB -0.111 40.684 40.800 -0.008 0.000 0.959 42 D HN 0.121 nan 8.370 nan 0.000 0.452 43 L N 0.521 121.664 121.223 -0.133 0.000 2.127 43 L HA -0.164 4.179 4.340 0.005 0.000 0.211 43 L C 2.159 178.904 176.870 -0.209 0.000 1.089 43 L CA 2.198 56.886 54.840 -0.254 0.000 0.757 43 L CB -1.050 40.727 42.059 -0.470 0.000 0.899 43 L HN 0.238 nan 8.230 nan 0.000 0.434 44 S N -0.717 114.907 115.700 -0.127 0.000 2.371 44 S HA -0.148 4.325 4.470 0.005 0.000 0.224 44 S C 2.059 176.583 174.600 -0.127 0.000 1.029 44 S CA 0.686 58.832 58.200 -0.089 0.000 0.978 44 S CB -0.627 62.557 63.200 -0.025 0.000 0.833 44 S HN 0.468 nan 8.310 nan 0.000 0.466 45 L N 0.783 121.942 121.223 -0.105 0.000 2.083 45 L HA -0.016 4.327 4.340 0.005 0.000 0.209 45 L C 2.603 179.359 176.870 -0.190 0.000 1.083 45 L CA 1.273 56.043 54.840 -0.117 0.000 0.752 45 L CB -0.584 41.450 42.059 -0.042 0.000 0.899 45 L HN 0.323 nan 8.230 nan 0.000 0.433 46 I N -0.731 119.723 120.570 -0.194 0.000 2.226 46 I HA -0.271 3.902 4.170 0.005 0.000 0.245 46 I C 2.476 178.351 176.117 -0.403 0.000 1.100 46 I CA 1.461 62.565 61.300 -0.326 0.000 1.374 46 I CB -0.485 37.348 38.000 -0.278 0.000 1.057 46 I HN 0.233 nan 8.210 nan 0.000 0.413 47 T N 0.256 114.667 114.554 -0.238 0.000 2.759 47 T HA -0.245 4.108 4.350 0.005 0.000 0.269 47 T C 1.943 176.445 174.700 -0.330 0.000 1.042 47 T CA 1.445 63.443 62.100 -0.170 0.000 1.140 47 T CB -0.166 68.696 68.868 -0.010 0.000 0.864 47 T HN 0.256 nan 8.240 nan 0.000 0.455 48 K N 0.305 120.429 120.400 -0.459 0.000 2.155 48 K HA -0.069 4.253 4.320 0.005 0.000 0.203 48 K C 2.486 178.526 176.600 -0.933 0.000 1.052 48 K CA 0.769 56.571 56.287 -0.809 0.000 0.948 48 K CB -0.011 31.938 32.500 -0.919 0.000 0.728 48 K HN 0.109 nan 8.250 nan 0.000 0.448 49 Q N 0.620 120.098 119.800 -0.538 0.000 2.020 49 Q HA -0.112 4.231 4.340 0.005 0.000 0.202 49 Q C 1.737 177.675 176.000 -0.104 0.000 0.982 49 Q CA 2.221 57.915 55.803 -0.181 0.000 0.838 49 Q CB -0.408 28.270 28.738 -0.099 0.000 0.899 49 Q HN 0.323 nan 8.270 nan 0.000 0.423 50 A N -0.510 122.144 122.820 -0.278 0.000 1.877 50 A HA -0.233 4.090 4.320 0.005 0.000 0.216 50 A C 2.028 179.439 177.584 -0.289 0.000 1.186 50 A CA 1.890 53.715 52.037 -0.353 0.000 0.620 50 A CB -1.237 17.625 19.000 -0.229 0.000 0.822 50 A HN 0.731 nan 8.150 nan 0.000 0.443 51 H N -1.463 117.413 119.070 -0.323 0.000 2.289 51 H HA -0.240 4.317 4.556 0.002 0.000 0.294 51 H C 1.830 177.204 175.328 0.076 0.000 1.095 51 H CA 2.679 58.566 56.048 -0.269 0.000 1.256 51 H CB -0.279 29.165 29.762 -0.529 0.000 1.359 51 H HN 0.624 nan 8.280 nan 0.000 0.487 52 W N 0.573 121.869 121.300 -0.007 0.000 2.381 52 W HA 0.007 4.668 4.660 0.002 0.000 0.301 52 W C 1.157 177.725 176.519 0.082 0.000 1.205 52 W CA 0.744 58.107 57.345 0.030 0.000 1.285 52 W CB -0.651 28.860 29.460 0.085 0.000 1.133 52 W HN 0.347 nan 8.180 nan 0.000 0.521 53 N N 0.399 119.292 118.700 0.321 0.000 2.295 53 N HA 0.073 4.816 4.740 0.005 0.000 0.221 53 N C 0.271 175.979 175.510 0.330 0.000 1.129 53 N CA 0.199 53.442 53.050 0.321 0.000 0.836 53 N CB -0.098 38.623 38.487 0.389 0.000 1.040 53 N HN 0.222 nan 8.380 nan 0.000 0.494 54 M N -0.563 119.173 119.600 0.227 0.000 2.478 54 M HA 0.567 5.050 4.480 0.005 0.000 0.327 54 M C -0.435 176.033 176.300 0.280 0.000 1.187 54 M CA -0.451 55.043 55.300 0.323 0.000 1.022 54 M CB 1.848 34.595 32.600 0.245 0.000 1.629 54 M HN -0.232 nan 8.290 nan 0.000 0.461 55 R N 0.365 120.997 120.500 0.220 0.000 2.734 55 R HA 0.883 5.226 4.340 0.005 0.000 0.271 55 R C -0.629 175.721 176.300 0.082 0.000 1.021 55 R CA -0.377 55.712 56.100 -0.018 0.000 0.893 55 R CB 2.216 32.463 30.300 -0.088 0.000 1.244 55 R HN 1.183 nan 8.270 nan 0.000 0.464 56 G N 0.246 109.056 108.800 0.017 0.000 2.409 56 G HA2 0.204 4.166 3.960 0.005 0.000 0.421 56 G HA3 0.204 4.166 3.960 0.005 0.000 0.421 56 G C -1.132 173.823 174.900 0.092 0.000 1.259 56 G CA -0.575 44.558 45.100 0.056 0.000 1.011 56 G HN 0.779 nan 8.290 nan 0.000 0.497 57 A N -0.186 122.678 122.820 0.072 0.000 2.511 57 A HA 0.519 4.842 4.320 0.005 0.000 0.242 57 A C 1.274 178.907 177.584 0.083 0.000 1.069 57 A CA 1.741 53.817 52.037 0.065 0.000 0.763 57 A CB -0.196 18.829 19.000 0.041 0.000 1.001 57 A HN 2.627 nan 8.150 nan 0.000 0.498 58 N N 0.232 118.974 118.700 0.071 0.000 2.747 58 N HA -0.244 4.498 4.740 0.005 0.000 0.249 58 N C -0.039 175.509 175.510 0.063 0.000 1.107 58 N CA 1.470 54.545 53.050 0.042 0.000 0.707 58 N CB -1.976 36.514 38.487 0.005 0.000 1.054 58 N HN 0.780 nan 8.380 nan 0.000 0.555 59 F N 0.577 120.515 119.950 -0.019 0.000 2.014 59 F HA -0.084 4.442 4.527 -0.002 0.000 0.295 59 F C 2.142 177.931 175.800 -0.019 0.000 1.145 59 F CA 1.821 59.810 58.000 -0.019 0.000 1.178 59 F CB -0.654 38.320 39.000 -0.043 0.000 0.972 59 F HN 0.175 nan 8.300 nan 0.000 0.476 60 I N 1.387 121.756 120.570 -0.335 0.000 2.113 60 I HA -0.334 3.839 4.170 0.005 0.000 0.242 60 I C 2.428 178.349 176.117 -0.326 0.000 1.064 60 I CA 1.879 62.896 61.300 -0.471 0.000 1.320 60 I CB -1.276 36.675 38.000 -0.082 0.000 1.028 60 I HN 0.341 nan 8.210 nan 0.000 0.406 61 A N -0.694 122.006 122.820 -0.201 0.000 1.877 61 A HA -0.155 4.168 4.320 0.005 0.000 0.216 61 A C 2.392 179.837 177.584 -0.232 0.000 1.186 61 A CA 2.221 54.145 52.037 -0.188 0.000 0.620 61 A CB -1.271 17.638 19.000 -0.152 0.000 0.822 61 A HN 0.337 nan 8.150 nan 0.000 0.443 62 V N -0.431 119.354 119.914 -0.215 0.000 2.358 62 V HA -0.274 3.848 4.120 0.005 0.000 0.246 62 V C 2.448 178.401 176.094 -0.235 0.000 1.047 62 V CA 2.489 64.663 62.300 -0.209 0.000 1.035 62 V CB -1.054 30.702 31.823 -0.111 0.000 0.658 62 V HN 0.862 nan 8.190 nan 0.000 0.452 63 H N 0.847 119.661 119.070 -0.427 0.000 2.289 63 H HA -0.216 4.341 4.556 0.002 0.000 0.296 63 H C 2.280 177.508 175.328 -0.167 0.000 1.091 63 H CA 2.512 58.315 56.048 -0.410 0.000 1.274 63 H CB -0.011 29.166 29.762 -0.975 0.000 1.364 63 H HN 0.536 nan 8.280 nan 0.000 0.490 64 E N -0.252 119.834 120.200 -0.190 0.000 2.107 64 E HA -0.165 4.188 4.350 0.005 0.000 0.191 64 E C 2.376 178.757 176.600 -0.364 0.000 0.982 64 E CA 0.929 57.197 56.400 -0.220 0.000 0.809 64 E CB -0.128 29.488 29.700 -0.140 0.000 0.756 64 E HN 0.564 nan 8.360 nan 0.000 0.459 65 M N 0.906 120.251 119.600 -0.425 0.000 2.149 65 M HA -0.190 4.293 4.480 0.005 0.000 0.261 65 M C 1.923 177.600 176.300 -1.038 0.000 1.064 65 M CA 1.453 56.357 55.300 -0.660 0.000 1.102 65 M CB 0.028 32.259 32.600 -0.614 0.000 1.369 65 M HN 0.111 nan 8.290 nan 0.000 0.408 66 L N -0.417 120.353 121.223 -0.755 0.000 2.093 66 L HA -0.219 4.124 4.340 0.005 0.000 0.208 66 L C 2.342 178.842 176.870 -0.617 0.000 1.085 66 L CA 1.153 55.583 54.840 -0.683 0.000 0.755 66 L CB -1.085 40.758 42.059 -0.359 0.000 0.904 66 L HN 0.409 nan 8.230 nan 0.000 0.435 67 D N 0.501 120.516 120.400 -0.642 0.000 2.104 67 D HA -0.174 4.469 4.640 0.005 0.000 0.194 67 D C 2.027 178.094 176.300 -0.389 0.000 0.994 67 D CA 1.671 55.318 54.000 -0.588 0.000 0.830 67 D CB 0.093 40.587 40.800 -0.511 0.000 0.959 67 D HN 0.317 nan 8.370 nan 0.000 0.452 68 G N -0.020 108.534 108.800 -0.410 0.000 2.446 68 G HA2 -0.271 3.691 3.960 0.005 0.000 0.217 68 G HA3 -0.271 3.691 3.960 0.005 0.000 0.217 68 G C 1.518 176.308 174.900 -0.182 0.000 1.168 68 G CA 0.562 45.494 45.100 -0.279 0.000 0.771 68 G HN 0.204 nan 8.290 nan 0.000 0.551 69 F N 0.945 120.638 119.950 -0.427 0.000 2.095 69 F HA -0.009 4.523 4.527 0.008 0.000 0.298 69 F C 2.647 178.341 175.800 -0.176 0.000 1.104 69 F CA 0.972 58.627 58.000 -0.574 0.000 1.232 69 F CB -1.033 37.612 39.000 -0.591 0.000 0.987 69 F HN 0.071 nan 8.300 nan 0.000 0.475 70 R N 0.213 120.721 120.500 0.015 0.000 2.096 70 R HA -0.189 4.153 4.340 0.005 0.000 0.240 70 R C 2.092 178.411 176.300 0.032 0.000 1.139 70 R CA 2.271 58.366 56.100 -0.009 0.000 0.952 70 R CB -0.720 29.494 30.300 -0.143 0.000 0.854 70 R HN 0.254 nan 8.270 nan 0.000 0.436 71 T N 0.564 115.119 114.554 0.002 0.000 2.684 71 T HA -0.171 4.182 4.350 0.005 0.000 0.267 71 T C 1.793 176.543 174.700 0.084 0.000 1.036 71 T CA 1.692 63.806 62.100 0.023 0.000 1.148 71 T CB -0.323 68.545 68.868 -0.001 0.000 0.863 71 T HN 0.485 nan 8.240 nan 0.000 0.436 72 A N 0.842 123.767 122.820 0.174 0.000 1.930 72 A HA 0.041 4.363 4.320 0.005 0.000 0.217 72 A C 2.191 179.966 177.584 0.319 0.000 1.175 72 A CA 0.971 53.157 52.037 0.249 0.000 0.627 72 A CB -0.688 18.635 19.000 0.539 0.000 0.815 72 A HN 0.324 nan 8.150 nan 0.000 0.443 73 L N 0.062 121.510 121.223 0.374 0.000 1.989 73 L HA -0.151 4.192 4.340 0.005 0.000 0.211 73 L C 2.394 179.451 176.870 0.313 0.000 1.071 73 L CA 1.671 56.754 54.840 0.404 0.000 0.749 73 L CB -0.708 41.498 42.059 0.246 0.000 0.890 73 L HN 0.423 nan 8.230 nan 0.000 0.431 74 I N -1.895 118.774 120.570 0.166 0.000 2.361 74 I HA -0.369 3.803 4.170 0.005 0.000 0.251 74 I C 2.753 178.900 176.117 0.050 0.000 1.133 74 I CA 1.049 62.407 61.300 0.096 0.000 1.413 74 I CB -0.441 37.588 38.000 0.049 0.000 1.073 74 I HN 0.438 nan 8.210 nan 0.000 0.424 75 C N 0.804 120.111 119.300 0.012 0.000 2.432 75 C HA -0.192 4.270 4.460 0.005 0.000 0.277 75 C C 2.944 177.868 174.990 -0.110 0.000 1.249 75 C CA 1.066 60.033 59.018 -0.084 0.000 1.725 75 C CB -1.133 26.506 27.740 -0.168 0.000 2.028 75 C HN 0.468 nan 8.230 nan 0.000 0.477 76 H N 0.354 119.446 119.070 0.036 0.000 2.293 76 H HA -0.113 4.445 4.556 0.005 0.000 0.300 76 H C 2.339 177.555 175.328 -0.187 0.000 1.082 76 H CA 1.957 57.971 56.048 -0.056 0.000 1.308 76 H CB -1.059 28.708 29.762 0.008 0.000 1.375 76 H HN 0.565 nan 8.280 nan 0.000 0.495 77 L N 0.588 121.795 121.223 -0.027 0.000 1.997 77 L HA -0.250 4.093 4.340 0.005 0.000 0.216 77 L C 2.610 179.428 176.870 -0.085 0.000 1.074 77 L CA 1.874 56.640 54.840 -0.123 0.000 0.763 77 L CB -0.526 41.566 42.059 0.054 0.000 0.890 77 L HN 0.231 nan 8.230 nan 0.000 0.434 78 A N -0.800 121.998 122.820 -0.037 0.000 1.902 78 A HA -0.217 4.106 4.320 0.005 0.000 0.217 78 A C 2.207 179.762 177.584 -0.049 0.000 1.181 78 A CA 2.370 54.385 52.037 -0.036 0.000 0.623 78 A CB -1.173 17.812 19.000 -0.024 0.000 0.818 78 A HN 0.572 nan 8.150 nan 0.000 0.443 79 T N 0.094 114.615 114.554 -0.053 0.000 2.788 79 T HA -0.134 4.219 4.350 0.005 0.000 0.268 79 T C 1.919 176.579 174.700 -0.066 0.000 1.044 79 T CA 1.776 63.846 62.100 -0.050 0.000 1.139 79 T CB -0.305 68.542 68.868 -0.035 0.000 0.867 79 T HN 0.469 nan 8.240 nan 0.000 0.454 80 M N 0.778 120.316 119.600 -0.102 0.000 2.123 80 M HA 0.046 4.529 4.480 0.005 0.000 0.263 80 M C 2.924 179.169 176.300 -0.091 0.000 1.069 80 M CA 1.408 56.635 55.300 -0.122 0.000 1.133 80 M CB -0.516 31.956 32.600 -0.214 0.000 1.356 80 M HN 0.282 nan 8.290 nan 0.000 0.415 81 A N 0.645 123.415 122.820 -0.083 0.000 1.873 81 A HA -0.222 4.101 4.320 0.005 0.000 0.218 81 A C 1.934 179.491 177.584 -0.045 0.000 1.193 81 A CA 2.074 54.077 52.037 -0.056 0.000 0.629 81 A CB -0.892 18.082 19.000 -0.042 0.000 0.826 81 A HN 0.540 nan 8.150 nan 0.000 0.447 82 E N -1.284 118.891 120.200 -0.043 0.000 2.153 82 E HA -0.220 4.133 4.350 0.005 0.000 0.194 82 E C 2.249 178.826 176.600 -0.039 0.000 0.988 82 E CA 1.147 57.525 56.400 -0.036 0.000 0.811 82 E CB -0.085 29.596 29.700 -0.033 0.000 0.746 82 E HN 0.452 nan 8.360 nan 0.000 0.466 83 R N 1.038 121.511 120.500 -0.045 0.000 2.115 83 R HA -0.055 4.288 4.340 0.005 0.000 0.230 83 R C 1.843 178.117 176.300 -0.043 0.000 1.111 83 R CA 1.520 57.593 56.100 -0.044 0.000 0.976 83 R CB -0.578 29.692 30.300 -0.050 0.000 0.870 83 R HN 0.138 nan 8.270 nan 0.000 0.445 84 A N -0.292 122.502 122.820 -0.043 0.000 1.873 84 A HA -0.063 4.260 4.320 0.005 0.000 0.215 84 A C 2.281 179.845 177.584 -0.034 0.000 1.186 84 A CA 1.645 53.660 52.037 -0.038 0.000 0.616 84 A CB -0.714 18.264 19.000 -0.036 0.000 0.823 84 A HN 0.158 nan 8.150 nan 0.000 0.442 85 V N -0.021 119.874 119.914 -0.032 0.000 2.490 85 V HA -0.322 3.801 4.120 0.005 0.000 0.250 85 V C 2.596 178.668 176.094 -0.037 0.000 1.061 85 V CA 2.264 64.546 62.300 -0.030 0.000 1.064 85 V CB -0.938 30.870 31.823 -0.026 0.000 0.670 85 V HN 0.638 nan 8.190 nan 0.000 0.461 86 Q N -0.460 119.316 119.800 -0.040 0.000 2.170 86 Q HA -0.065 4.278 4.340 0.005 0.000 0.203 86 Q C 1.938 177.905 176.000 -0.056 0.000 0.976 86 Q CA 1.240 57.014 55.803 -0.048 0.000 0.858 86 Q CB -0.130 28.581 28.738 -0.044 0.000 0.907 86 Q HN 0.549 nan 8.270 nan 0.000 0.433 87 L N -1.012 120.183 121.223 -0.048 0.000 2.627 87 L HA 0.155 4.498 4.340 0.005 0.000 0.233 87 L C 1.025 177.868 176.870 -0.045 0.000 1.144 87 L CA 0.431 55.243 54.840 -0.047 0.000 0.892 87 L CB 0.001 42.037 42.059 -0.038 0.000 1.039 87 L HN 0.451 nan 8.230 nan 0.000 0.442 88 G N -0.617 108.156 108.800 -0.045 0.000 2.176 88 G HA2 -0.212 3.751 3.960 0.005 0.000 0.232 88 G HA3 -0.212 3.751 3.960 0.005 0.000 0.232 88 G C 0.563 175.452 174.900 -0.018 0.000 0.986 88 G CA -0.228 44.851 45.100 -0.034 0.000 0.643 88 G HN 0.498 nan 8.290 nan 0.000 0.522 89 G N -1.113 107.675 108.800 -0.020 0.000 2.535 89 G HA2 0.606 4.568 3.960 0.005 0.000 0.282 89 G HA3 0.606 4.568 3.960 0.005 0.000 0.282 89 G C -0.423 174.469 174.900 -0.012 0.000 1.350 89 G CA 0.131 45.223 45.100 -0.014 0.000 1.039 89 G HN 0.993 nan 8.290 nan 0.000 0.509 90 V N 0.574 120.482 119.914 -0.009 0.000 2.443 90 V HA 0.572 4.695 4.120 0.005 0.000 0.293 90 V C 0.523 176.612 176.094 -0.009 0.000 1.021 90 V CA -0.803 61.493 62.300 -0.007 0.000 0.848 90 V CB 0.948 32.770 31.823 -0.002 0.000 0.998 90 V HN 1.040 nan 8.190 nan 0.000 0.424 91 A N 6.642 129.455 122.820 -0.012 0.000 2.450 91 A HA 0.656 4.979 4.320 0.005 0.000 0.255 91 A C -0.372 177.207 177.584 -0.007 0.000 1.096 91 A CA 0.012 52.041 52.037 -0.014 0.000 0.778 91 A CB 0.013 19.002 19.000 -0.018 0.000 1.031 91 A HN 0.813 nan 8.150 nan 0.000 0.494 92 L N 2.863 124.083 121.223 -0.005 0.000 2.280 92 L HA 0.621 4.963 4.340 0.005 0.000 0.287 92 L C 0.943 177.816 176.870 0.005 0.000 1.023 92 L CA -0.076 54.765 54.840 0.001 0.000 0.819 92 L CB 1.856 43.917 42.059 0.003 0.000 1.212 92 L HN 0.866 nan 8.230 nan 0.000 0.420 93 G N 0.662 109.467 108.800 0.009 0.000 4.908 93 G HA2 0.110 4.073 3.960 0.005 0.000 0.267 93 G HA3 0.110 4.073 3.960 0.005 0.000 0.267 93 G C 0.168 175.079 174.900 0.018 0.000 0.958 93 G CA -0.063 45.045 45.100 0.014 0.000 0.743 93 G HN 0.520 nan 8.290 nan 0.000 0.410 94 T N -3.139 111.425 114.554 0.017 0.000 2.882 94 T HA 0.369 4.722 4.350 0.005 0.000 0.287 94 T C 1.492 176.205 174.700 0.023 0.000 1.014 94 T CA 0.566 62.677 62.100 0.020 0.000 1.049 94 T CB 1.957 70.835 68.868 0.017 0.000 1.001 94 T HN -0.066 nan 8.240 nan 0.000 0.525 95 T N 0.966 115.536 114.554 0.026 0.000 2.699 95 T HA -0.199 4.154 4.350 0.005 0.000 0.268 95 T C 2.055 176.772 174.700 0.027 0.000 1.036 95 T CA 2.062 64.180 62.100 0.029 0.000 1.147 95 T CB -0.551 68.337 68.868 0.033 0.000 0.862 95 T HN 0.746 nan 8.240 nan 0.000 0.446 96 Q N 0.458 120.273 119.800 0.024 0.000 2.084 96 Q HA -0.051 4.292 4.340 0.005 0.000 0.202 96 Q C 2.448 178.460 176.000 0.020 0.000 0.978 96 Q CA 1.361 57.177 55.803 0.022 0.000 0.844 96 Q CB -1.218 27.531 28.738 0.019 0.000 0.898 96 Q HN 0.501 nan 8.270 nan 0.000 0.426 97 V N 1.687 121.612 119.914 0.019 0.000 2.427 97 V HA -0.212 3.911 4.120 0.005 0.000 0.248 97 V C 2.501 178.607 176.094 0.020 0.000 1.051 97 V CA 1.187 63.497 62.300 0.017 0.000 1.048 97 V CB -0.473 31.359 31.823 0.015 0.000 0.666 97 V HN 0.243 nan 8.190 nan 0.000 0.456 98 I N 0.757 121.341 120.570 0.023 0.000 2.179 98 I HA -0.213 3.960 4.170 0.005 0.000 0.242 98 I C 2.396 178.529 176.117 0.026 0.000 1.088 98 I CA 1.941 63.256 61.300 0.025 0.000 1.357 98 I CB -1.675 36.342 38.000 0.028 0.000 1.051 98 I HN 0.422 nan 8.210 nan 0.000 0.409 99 N N 0.800 119.516 118.700 0.027 0.000 2.061 99 N HA -0.235 4.508 4.740 0.005 0.000 0.193 99 N C 2.043 177.569 175.510 0.025 0.000 1.030 99 N CA 2.252 55.319 53.050 0.029 0.000 0.856 99 N CB -0.134 38.370 38.487 0.030 0.000 1.023 99 N HN 0.237 nan 8.380 nan 0.000 0.424 100 S N -1.184 114.529 115.700 0.022 0.000 2.436 100 S HA 0.078 4.551 4.470 0.005 0.000 0.228 100 S C 1.518 176.129 174.600 0.018 0.000 1.014 100 S CA 0.564 58.775 58.200 0.019 0.000 0.950 100 S CB -0.081 63.129 63.200 0.017 0.000 0.784 100 S HN 0.233 nan 8.310 nan 0.000 0.504 101 K N 0.812 121.223 120.400 0.019 0.000 2.276 101 K HA 0.125 4.448 4.320 0.005 0.000 0.198 101 K C 0.928 177.539 176.600 0.019 0.000 1.052 101 K CA 0.221 56.518 56.287 0.017 0.000 0.984 101 K CB -0.886 31.624 32.500 0.017 0.000 0.836 101 K HN 0.350 nan 8.250 nan 0.000 0.490 102 T N 4.501 119.067 114.554 0.021 0.000 2.905 102 T HA 0.004 4.356 4.350 0.005 0.000 0.299 102 T C -1.582 173.128 174.700 0.017 0.000 1.024 102 T CA -0.929 61.183 62.100 0.020 0.000 1.151 102 T CB 0.669 69.549 68.868 0.020 0.000 0.987 102 T HN 0.032 nan 8.240 nan 0.000 0.535 103 P HA 0.166 nan 4.420 nan 0.000 0.249 103 P C -0.089 177.217 177.300 0.011 0.000 1.229 103 P CA 0.166 63.272 63.100 0.011 0.000 0.788 103 P CB 0.158 31.863 31.700 0.008 0.000 1.072 104 L N 0.979 122.210 121.223 0.013 0.000 2.264 104 L HA 0.305 4.648 4.340 0.005 0.000 0.289 104 L C 0.966 177.862 176.870 0.043 0.000 1.044 104 L CA -0.904 53.950 54.840 0.023 0.000 0.807 104 L CB 1.125 43.190 42.059 0.010 0.000 1.192 104 L HN -0.117 nan 8.230 nan 0.000 0.425 105 K N 3.308 123.738 120.400 0.050 0.000 2.436 105 K HA 0.008 4.331 4.320 0.005 0.000 0.282 105 K C 0.330 176.977 176.600 0.079 0.000 1.044 105 K CA -0.083 56.234 56.287 0.052 0.000 1.028 105 K CB 0.708 33.231 32.500 0.039 0.000 0.919 105 K HN 0.590 nan 8.250 nan 0.000 0.474 106 S N 4.174 119.916 115.700 0.071 0.000 2.953 106 S HA -0.209 4.264 4.470 0.005 0.000 0.348 106 S C -0.454 174.222 174.600 0.126 0.000 1.215 106 S CA -0.052 58.205 58.200 0.095 0.000 1.019 106 S CB -0.189 63.050 63.200 0.065 0.000 0.726 106 S HN 0.468 nan 8.310 nan 0.000 0.503 107 Y N 7.413 127.737 120.300 0.040 0.000 2.425 107 Y HA 0.325 4.878 4.550 0.005 0.000 0.331 107 Y C -1.596 174.333 175.900 0.048 0.000 1.157 107 Y CA -1.846 56.285 58.100 0.052 0.000 1.372 107 Y CB 0.538 39.042 38.460 0.072 0.000 1.253 107 Y HN 0.533 nan 8.280 nan 0.000 0.536 108 P HA 0.023 nan 4.420 nan 0.000 0.267 108 P C -0.205 177.021 177.300 -0.123 0.000 1.209 108 P CA 0.355 63.303 63.100 -0.253 0.000 0.763 108 P CB 0.843 32.322 31.700 -0.368 0.000 0.816 109 L N 2.168 123.383 121.223 -0.014 0.000 2.653 109 L HA 0.097 4.440 4.340 0.005 0.000 0.231 109 L C 1.243 178.102 176.870 -0.019 0.000 1.153 109 L CA 0.307 55.181 54.840 0.056 0.000 0.933 109 L CB -0.416 41.697 42.059 0.089 0.000 1.175 109 L HN 0.405 nan 8.230 nan 0.000 0.473 110 D N 0.584 120.912 120.400 -0.120 0.000 2.469 110 D HA 0.069 4.712 4.640 0.005 0.000 0.213 110 D C 0.713 176.763 176.300 -0.415 0.000 1.135 110 D CA -0.192 53.700 54.000 -0.181 0.000 0.834 110 D CB 0.289 41.042 40.800 -0.079 0.000 1.009 110 D HN 0.379 nan 8.370 nan 0.000 0.507 111 I N -1.741 118.553 120.570 -0.461 0.000 2.713 111 I HA 0.343 4.515 4.170 0.005 0.000 0.300 111 I C 0.429 176.136 176.117 -0.683 0.000 1.009 111 I CA -0.509 60.476 61.300 -0.526 0.000 1.305 111 I CB 1.146 38.829 38.000 -0.528 0.000 1.430 111 I HN -0.217 nan 8.210 nan 0.000 0.546 112 H N 1.450 120.480 119.070 -0.065 0.000 3.329 112 H HA 0.185 4.743 4.556 0.004 0.000 0.234 112 H C 0.122 175.549 175.328 0.165 0.000 0.957 112 H CA -0.256 55.870 56.048 0.129 0.000 1.066 112 H CB 0.150 29.964 29.762 0.087 0.000 1.435 112 H HN 0.650 nan 8.280 nan 0.000 0.513 113 N N 2.145 120.940 118.700 0.158 0.000 2.492 113 N HA -0.037 4.706 4.740 0.005 0.000 0.262 113 N C 1.442 177.076 175.510 0.206 0.000 1.202 113 N CA 0.157 53.296 53.050 0.149 0.000 0.926 113 N CB 1.801 40.332 38.487 0.073 0.000 1.078 113 N HN -0.153 nan 8.380 nan 0.000 0.454 114 V N 3.353 123.401 119.914 0.224 0.000 2.282 114 V HA -0.262 3.861 4.120 0.005 0.000 0.249 114 V C 2.373 178.572 176.094 0.175 0.000 1.057 114 V CA 1.642 64.082 62.300 0.233 0.000 1.032 114 V CB -0.448 31.482 31.823 0.178 0.000 0.645 114 V HN 0.685 nan 8.190 nan 0.000 0.447 115 Q N -0.609 119.257 119.800 0.112 0.000 2.167 115 Q HA -0.178 4.164 4.340 0.005 0.000 0.202 115 Q C 2.027 178.066 176.000 0.065 0.000 0.970 115 Q CA 1.416 57.266 55.803 0.077 0.000 0.855 115 Q CB -0.474 28.294 28.738 0.051 0.000 0.911 115 Q HN 0.670 nan 8.270 nan 0.000 0.438 116 D N -0.108 120.313 120.400 0.035 0.000 2.077 116 D HA -0.142 4.501 4.640 0.005 0.000 0.196 116 D C 1.887 178.184 176.300 -0.005 0.000 0.986 116 D CA 0.981 54.957 54.000 -0.041 0.000 0.829 116 D CB -0.279 40.430 40.800 -0.152 0.000 0.983 116 D HN 0.336 nan 8.370 nan 0.000 0.453 117 H N 0.169 119.298 119.070 0.099 0.000 2.352 117 H HA -0.104 4.456 4.556 0.006 0.000 0.299 117 H C 2.273 177.701 175.328 0.168 0.000 1.097 117 H CA 0.629 56.790 56.048 0.189 0.000 1.311 117 H CB -0.364 29.524 29.762 0.210 0.000 1.377 117 H HN 0.075 nan 8.280 nan 0.000 0.504 118 L N 1.376 122.741 121.223 0.237 0.000 1.990 118 L HA -0.197 4.145 4.340 0.005 0.000 0.213 118 L C 2.422 179.365 176.870 0.122 0.000 1.072 118 L CA 1.723 56.647 54.840 0.141 0.000 0.755 118 L CB -0.521 41.594 42.059 0.094 0.000 0.889 118 L HN 0.142 nan 8.230 nan 0.000 0.432 119 K N -1.109 119.353 120.400 0.103 0.000 2.026 119 K HA -0.217 4.106 4.320 0.005 0.000 0.208 119 K C 2.076 178.740 176.600 0.106 0.000 1.048 119 K CA 1.404 57.739 56.287 0.081 0.000 0.929 119 K CB -0.154 32.374 32.500 0.047 0.000 0.713 119 K HN 0.129 nan 8.250 nan 0.000 0.439 120 E N 1.240 121.513 120.200 0.122 0.000 2.058 120 E HA -0.140 4.212 4.350 0.005 0.000 0.194 120 E C 1.869 178.655 176.600 0.310 0.000 0.997 120 E CA 1.142 57.638 56.400 0.161 0.000 0.801 120 E CB -0.154 29.588 29.700 0.070 0.000 0.746 120 E HN 0.182 nan 8.360 nan 0.000 0.450 121 L N -0.495 120.936 121.223 0.346 0.000 2.056 121 L HA -0.145 4.198 4.340 0.005 0.000 0.207 121 L C 2.441 179.462 176.870 0.251 0.000 1.078 121 L CA 1.029 56.056 54.840 0.313 0.000 0.749 121 L CB -0.585 41.583 42.059 0.182 0.000 0.901 121 L HN 0.178 nan 8.230 nan 0.000 0.433 122 A N 0.092 123.000 122.820 0.147 0.000 1.917 122 A HA -0.277 4.046 4.320 0.005 0.000 0.219 122 A C 1.913 179.585 177.584 0.147 0.000 1.182 122 A CA 2.245 54.351 52.037 0.116 0.000 0.633 122 A CB -0.600 18.451 19.000 0.084 0.000 0.819 122 A HN 0.374 nan 8.150 nan 0.000 0.448 123 D N -0.576 119.906 120.400 0.137 0.000 2.078 123 D HA -0.135 4.508 4.640 0.005 0.000 0.193 123 D C 2.219 178.590 176.300 0.117 0.000 0.990 123 D CA 1.444 55.510 54.000 0.109 0.000 0.827 123 D CB -0.416 40.439 40.800 0.092 0.000 0.975 123 D HN 0.464 nan 8.370 nan 0.000 0.451 124 R N -0.627 119.965 120.500 0.154 0.000 2.120 124 R HA -0.140 4.203 4.340 0.005 0.000 0.234 124 R C 2.349 178.679 176.300 0.051 0.000 1.123 124 R CA 0.829 56.992 56.100 0.106 0.000 0.975 124 R CB -0.326 30.055 30.300 0.137 0.000 0.866 124 R HN 0.299 nan 8.270 nan 0.000 0.446 125 Y N 0.386 120.677 120.300 -0.016 0.000 2.314 125 Y HA -0.086 4.466 4.550 0.004 0.000 0.293 125 Y C 2.453 178.313 175.900 -0.066 0.000 1.129 125 Y CA 1.070 59.133 58.100 -0.063 0.000 1.201 125 Y CB -0.268 38.165 38.460 -0.046 0.000 0.999 125 Y HN 0.090 nan 8.280 nan 0.000 0.541 126 A N 0.119 123.012 122.820 0.121 0.000 1.902 126 A HA -0.162 4.161 4.320 0.005 0.000 0.217 126 A C 2.250 179.839 177.584 0.007 0.000 1.181 126 A CA 1.633 53.703 52.037 0.056 0.000 0.623 126 A CB -0.987 18.049 19.000 0.060 0.000 0.818 126 A HN 0.440 nan 8.150 nan 0.000 0.443 127 I N -0.338 120.233 120.570 0.002 0.000 2.069 127 I HA -0.272 3.900 4.170 0.005 0.000 0.237 127 I C 2.410 178.495 176.117 -0.053 0.000 1.053 127 I CA 1.701 62.990 61.300 -0.019 0.000 1.311 127 I CB -0.498 37.494 38.000 -0.014 0.000 1.030 127 I HN 0.176 nan 8.210 nan 0.000 0.398 128 V N 1.052 120.899 119.914 -0.112 0.000 2.332 128 V HA -0.326 3.797 4.120 0.005 0.000 0.248 128 V C 2.672 178.672 176.094 -0.156 0.000 1.055 128 V CA 2.019 64.211 62.300 -0.181 0.000 1.038 128 V CB -1.216 30.371 31.823 -0.394 0.000 0.651 128 V HN 0.531 nan 8.190 nan 0.000 0.450 129 A N 0.734 123.469 122.820 -0.141 0.000 1.851 129 A HA -0.255 4.067 4.320 0.005 0.000 0.216 129 A C 2.103 179.649 177.584 -0.063 0.000 1.195 129 A CA 2.202 54.176 52.037 -0.105 0.000 0.622 129 A CB -0.780 18.185 19.000 -0.059 0.000 0.831 129 A HN 0.596 nan 8.150 nan 0.000 0.444 130 N N 0.192 118.867 118.700 -0.041 0.000 2.120 130 N HA -0.166 4.577 4.740 0.005 0.000 0.188 130 N C 1.515 177.012 175.510 -0.023 0.000 1.024 130 N CA 1.598 54.631 53.050 -0.028 0.000 0.852 130 N CB -0.516 37.962 38.487 -0.016 0.000 1.003 130 N HN 0.612 nan 8.380 nan 0.000 0.424 131 D N 0.992 121.380 120.400 -0.020 0.000 2.078 131 D HA -0.101 4.542 4.640 0.005 0.000 0.193 131 D C 1.935 178.237 176.300 0.002 0.000 0.990 131 D CA 0.607 54.603 54.000 -0.007 0.000 0.827 131 D CB -0.392 40.408 40.800 -0.001 0.000 0.975 131 D HN -0.004 nan 8.370 nan 0.000 0.451 132 V N 0.660 120.584 119.914 0.017 0.000 2.490 132 V HA -0.185 3.938 4.120 0.005 0.000 0.250 132 V C 2.628 178.718 176.094 -0.006 0.000 1.061 132 V CA 2.236 64.558 62.300 0.037 0.000 1.064 132 V CB -0.485 31.409 31.823 0.119 0.000 0.670 132 V HN 0.183 nan 8.190 nan 0.000 0.461 133 R N -0.544 119.941 120.500 -0.024 0.000 2.120 133 R HA -0.183 4.160 4.340 0.005 0.000 0.234 133 R C 2.296 178.579 176.300 -0.029 0.000 1.123 133 R CA 1.731 57.809 56.100 -0.037 0.000 0.975 133 R CB -0.147 30.126 30.300 -0.044 0.000 0.866 133 R HN 0.364 nan 8.270 nan 0.000 0.446 134 K N 0.127 120.514 120.400 -0.021 0.000 2.031 134 K HA 0.079 4.401 4.320 0.005 0.000 0.205 134 K C 1.790 178.379 176.600 -0.017 0.000 1.049 134 K CA 1.387 57.663 56.287 -0.018 0.000 0.939 134 K CB -0.309 32.183 32.500 -0.013 0.000 0.717 134 K HN 0.248 nan 8.250 nan 0.000 0.438 135 A N 0.816 123.627 122.820 -0.014 0.000 2.084 135 A HA -0.196 4.127 4.320 0.005 0.000 0.221 135 A C 2.042 179.612 177.584 -0.023 0.000 1.161 135 A CA 1.483 53.511 52.037 -0.016 0.000 0.653 135 A CB -0.850 18.143 19.000 -0.011 0.000 0.802 135 A HN 0.286 nan 8.150 nan 0.000 0.457 136 I N -0.568 119.986 120.570 -0.027 0.000 2.113 136 I HA -0.229 3.944 4.170 0.005 0.000 0.238 136 I C 2.717 178.818 176.117 -0.027 0.000 1.070 136 I CA 1.419 62.700 61.300 -0.031 0.000 1.332 136 I CB -0.809 37.169 38.000 -0.036 0.000 1.044 136 I HN 0.394 nan 8.210 nan 0.000 0.402 137 G N -0.302 108.483 108.800 -0.024 0.000 2.470 137 G HA2 -0.243 3.719 3.960 0.005 0.000 0.220 137 G HA3 -0.243 3.719 3.960 0.005 0.000 0.220 137 G C 1.538 176.426 174.900 -0.019 0.000 1.121 137 G CA 0.534 45.622 45.100 -0.021 0.000 0.766 137 G HN 0.467 nan 8.290 nan 0.000 0.553 138 E N 0.198 120.387 120.200 -0.019 0.000 2.230 138 E HA 0.261 4.614 4.350 0.005 0.000 0.192 138 E C 1.434 178.023 176.600 -0.018 0.000 0.987 138 E CA 0.031 56.422 56.400 -0.017 0.000 0.841 138 E CB -0.016 29.675 29.700 -0.015 0.000 0.783 138 E HN 0.301 nan 8.360 nan 0.000 0.481 139 A N 1.342 124.149 122.820 -0.022 0.000 2.444 139 A HA 0.072 4.395 4.320 0.005 0.000 0.273 139 A C 0.538 178.109 177.584 -0.022 0.000 1.136 139 A CA -0.124 51.899 52.037 -0.024 0.000 0.799 139 A CB 0.337 19.319 19.000 -0.030 0.000 1.081 139 A HN 0.177 nan 8.150 nan 0.000 0.509 140 K N 1.527 121.915 120.400 -0.020 0.000 2.167 140 K HA -0.045 4.278 4.320 0.005 0.000 0.203 140 K C 0.161 176.750 176.600 -0.019 0.000 1.052 140 K CA 0.755 57.031 56.287 -0.018 0.000 0.956 140 K CB 0.043 32.534 32.500 -0.015 0.000 0.735 140 K HN 0.767 nan 8.250 nan 0.000 0.451 141 D N 1.757 122.144 120.400 -0.021 0.000 2.358 141 D HA -0.036 4.606 4.640 0.005 0.000 0.258 141 D C 0.400 176.686 176.300 -0.024 0.000 1.223 141 D CA 0.069 54.056 54.000 -0.023 0.000 0.886 141 D CB 0.623 41.408 40.800 -0.025 0.000 1.120 141 D HN -0.000 nan 8.370 nan 0.000 0.482 142 D N 3.368 123.755 120.400 -0.021 0.000 2.127 142 D HA -0.208 4.435 4.640 0.005 0.000 0.190 142 D C 1.050 177.336 176.300 -0.023 0.000 1.000 142 D CA 1.244 55.232 54.000 -0.021 0.000 0.839 142 D CB 0.095 40.884 40.800 -0.018 0.000 0.955 142 D HN 0.566 nan 8.370 nan 0.000 0.446 143 D N 0.076 120.462 120.400 -0.023 0.000 2.116 143 D HA -0.122 4.521 4.640 0.005 0.000 0.193 143 D C 2.089 178.371 176.300 -0.029 0.000 0.998 143 D CA 1.356 55.341 54.000 -0.024 0.000 0.836 143 D CB -0.723 40.061 40.800 -0.025 0.000 0.951 143 D HN 0.176 nan 8.370 nan 0.000 0.449 144 T N 0.567 115.102 114.554 -0.032 0.000 2.759 144 T HA -0.135 4.218 4.350 0.005 0.000 0.269 144 T C 1.960 176.636 174.700 -0.041 0.000 1.042 144 T CA 1.515 63.592 62.100 -0.039 0.000 1.140 144 T CB -0.290 68.555 68.868 -0.039 0.000 0.864 144 T HN 0.232 nan 8.240 nan 0.000 0.455 145 A N 1.363 124.162 122.820 -0.035 0.000 1.930 145 A HA -0.124 4.198 4.320 0.005 0.000 0.217 145 A C 2.076 179.639 177.584 -0.036 0.000 1.175 145 A CA 2.013 54.029 52.037 -0.035 0.000 0.627 145 A CB -0.781 18.201 19.000 -0.029 0.000 0.815 145 A HN 0.537 nan 8.150 nan 0.000 0.443 146 D N -0.231 120.151 120.400 -0.030 0.000 2.117 146 D HA -0.123 4.520 4.640 0.005 0.000 0.197 146 D C 1.736 178.021 176.300 -0.024 0.000 0.987 146 D CA 1.398 55.383 54.000 -0.025 0.000 0.829 146 D CB -0.194 40.595 40.800 -0.019 0.000 0.961 146 D HN 0.474 nan 8.370 nan 0.000 0.460 147 I N 0.074 120.627 120.570 -0.027 0.000 2.163 147 I HA -0.259 3.914 4.170 0.005 0.000 0.243 147 I C 2.271 178.357 176.117 -0.050 0.000 1.085 147 I CA 0.807 62.092 61.300 -0.025 0.000 1.347 147 I CB -0.231 37.745 38.000 -0.039 0.000 1.044 147 I HN 0.156 nan 8.210 nan 0.000 0.408 148 L N -0.180 121.001 121.223 -0.069 0.000 2.141 148 L HA -0.179 4.164 4.340 0.005 0.000 0.209 148 L C 2.583 179.401 176.870 -0.087 0.000 1.094 148 L CA 1.313 56.100 54.840 -0.088 0.000 0.763 148 L CB -0.920 41.097 42.059 -0.069 0.000 0.908 148 L HN 0.260 nan 8.230 nan 0.000 0.437 149 T N 0.009 114.523 114.554 -0.066 0.000 2.708 149 T HA -0.173 4.180 4.350 0.005 0.000 0.266 149 T C 2.080 176.728 174.700 -0.086 0.000 1.037 149 T CA 1.362 63.421 62.100 -0.067 0.000 1.146 149 T CB -0.257 68.583 68.868 -0.047 0.000 0.865 149 T HN 0.444 nan 8.240 nan 0.000 0.435 150 A N 1.575 124.359 122.820 -0.060 0.000 1.883 150 A HA 0.071 4.394 4.320 0.005 0.000 0.217 150 A C 2.653 180.111 177.584 -0.210 0.000 1.186 150 A CA 2.018 54.038 52.037 -0.027 0.000 0.624 150 A CB -1.184 17.872 19.000 0.094 0.000 0.822 150 A HN 0.519 nan 8.150 nan 0.000 0.444 151 A N -1.007 121.574 122.820 -0.399 0.000 1.902 151 A HA -0.087 4.235 4.320 0.005 0.000 0.217 151 A C 2.489 179.824 177.584 -0.414 0.000 1.181 151 A CA 2.184 53.718 52.037 -0.838 0.000 0.623 151 A CB -0.929 17.809 19.000 -0.436 0.000 0.818 151 A HN 0.581 nan 8.150 nan 0.000 0.443 152 S N -0.768 114.798 115.700 -0.223 0.000 2.355 152 S HA -0.205 4.268 4.470 0.005 0.000 0.222 152 S C 2.193 176.665 174.600 -0.213 0.000 1.031 152 S CA 1.639 59.739 58.200 -0.167 0.000 0.993 152 S CB -0.345 62.791 63.200 -0.107 0.000 0.859 152 S HN 0.568 nan 8.310 nan 0.000 0.453 153 R N 0.746 121.130 120.500 -0.194 0.000 2.103 153 R HA -0.111 4.232 4.340 0.005 0.000 0.242 153 R C 1.729 177.868 176.300 -0.268 0.000 1.142 153 R CA 2.108 58.102 56.100 -0.178 0.000 0.960 153 R CB -0.403 29.828 30.300 -0.114 0.000 0.858 153 R HN 0.370 nan 8.270 nan 0.000 0.439 154 D N -0.534 119.642 120.400 -0.373 0.000 2.162 154 D HA -0.067 4.576 4.640 0.005 0.000 0.203 154 D C 1.765 177.390 176.300 -1.125 0.000 0.967 154 D CA 0.795 54.381 54.000 -0.689 0.000 0.840 154 D CB 0.031 40.518 40.800 -0.522 0.000 0.972 154 D HN 0.170 nan 8.370 nan 0.000 0.482 155 L N 0.685 121.498 121.223 -0.684 0.000 2.056 155 L HA -0.152 4.191 4.340 0.005 0.000 0.207 155 L C 1.799 178.490 176.870 -0.299 0.000 1.078 155 L CA 1.193 55.743 54.840 -0.483 0.000 0.749 155 L CB -0.129 41.748 42.059 -0.304 0.000 0.901 155 L HN -0.102 nan 8.230 nan 0.000 0.433 156 D N -0.488 119.765 120.400 -0.246 0.000 2.144 156 D HA -0.209 4.434 4.640 0.005 0.000 0.199 156 D C 2.097 178.341 176.300 -0.094 0.000 0.984 156 D CA 0.987 54.906 54.000 -0.134 0.000 0.834 156 D CB -0.045 40.678 40.800 -0.129 0.000 0.955 156 D HN 0.227 nan 8.370 nan 0.000 0.465 157 K N -0.188 120.096 120.400 -0.193 0.000 2.026 157 K HA -0.142 4.181 4.320 0.005 0.000 0.208 157 K C 1.921 178.452 176.600 -0.116 0.000 1.048 157 K CA 0.962 57.181 56.287 -0.113 0.000 0.929 157 K CB -0.130 32.241 32.500 -0.214 0.000 0.713 157 K HN -0.035 nan 8.250 nan 0.000 0.439 158 F N 1.419 121.150 119.950 -0.366 0.000 2.102 158 F HA -0.170 4.361 4.527 0.007 0.000 0.298 158 F C 2.277 177.848 175.800 -0.382 0.000 1.105 158 F CA 0.580 58.177 58.000 -0.672 0.000 1.239 158 F CB -1.353 37.029 39.000 -1.031 0.000 0.991 158 F HN 0.085 nan 8.300 nan 0.000 0.474 159 L N -0.174 121.054 121.223 0.008 0.000 1.990 159 L HA -0.245 4.098 4.340 0.005 0.000 0.213 159 L C 2.330 179.280 176.870 0.133 0.000 1.072 159 L CA 1.956 56.826 54.840 0.050 0.000 0.755 159 L CB -1.263 40.846 42.059 0.084 0.000 0.889 159 L HN 0.329 nan 8.230 nan 0.000 0.432 160 W N 0.144 121.425 121.300 -0.032 0.000 2.317 160 W HA -0.285 4.379 4.660 0.007 0.000 0.318 160 W C 2.333 178.967 176.519 0.192 0.000 1.227 160 W CA 2.087 59.450 57.345 0.029 0.000 1.269 160 W CB -1.054 28.380 29.460 -0.043 0.000 1.155 160 W HN 0.230 nan 8.180 nan 0.000 0.484 161 F N 0.140 119.960 119.950 -0.216 0.000 2.126 161 F HA -0.273 4.257 4.527 0.005 0.000 0.299 161 F C 2.379 178.087 175.800 -0.153 0.000 1.096 161 F CA 1.327 59.120 58.000 -0.345 0.000 1.255 161 F CB -0.534 38.444 39.000 -0.036 0.000 0.997 161 F HN -0.139 nan 8.300 nan 0.000 0.479 162 I N 0.188 120.840 120.570 0.137 0.000 2.142 162 I HA -0.288 3.885 4.170 0.005 0.000 0.240 162 I C 2.224 178.364 176.117 0.038 0.000 1.078 162 I CA 1.493 62.822 61.300 0.048 0.000 1.343 162 I CB -0.583 37.382 38.000 -0.059 0.000 1.046 162 I HN 0.134 nan 8.210 nan 0.000 0.405 163 E N 0.553 120.792 120.200 0.064 0.000 2.118 163 E HA -0.186 4.167 4.350 0.005 0.000 0.195 163 E C 2.223 178.866 176.600 0.071 0.000 0.992 163 E CA 1.486 57.935 56.400 0.083 0.000 0.804 163 E CB -0.081 29.697 29.700 0.129 0.000 0.741 163 E HN 0.359 nan 8.360 nan 0.000 0.458 164 S N 0.796 116.522 115.700 0.043 0.000 2.507 164 S HA -0.021 4.452 4.470 0.005 0.000 0.235 164 S C 1.304 175.889 174.600 -0.024 0.000 0.988 164 S CA 0.367 58.573 58.200 0.010 0.000 0.944 164 S CB -0.014 63.123 63.200 -0.104 0.000 0.762 164 S HN 0.249 nan 8.310 nan 0.000 0.526 165 N N 0.793 119.475 118.700 -0.030 0.000 2.280 165 N HA 0.218 4.961 4.740 0.005 0.000 0.192 165 N C -0.054 175.456 175.510 0.000 0.000 1.109 165 N CA 0.155 53.184 53.050 -0.036 0.000 0.855 165 N CB 0.336 38.789 38.487 -0.057 0.000 0.974 165 N HN 0.393 nan 8.380 nan 0.000 0.482 166 I N 2.000 122.582 120.570 0.020 0.000 2.416 166 I HA 0.029 4.202 4.170 0.005 0.000 0.288 166 I C 0.932 177.067 176.117 0.030 0.000 1.051 166 I CA -0.165 61.154 61.300 0.032 0.000 1.375 166 I CB 0.759 38.785 38.000 0.043 0.000 1.407 166 I HN -0.096 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.216 120.200 0.027 0.000 2.725 167 E HA 0.000 4.353 4.350 0.005 0.000 0.291 167 E CA 0.000 56.415 56.400 0.024 0.000 0.976 167 E CB 0.000 29.713 29.700 0.022 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440