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 2xzm_1_P DATA FIRST_RESID 2 DATA SEQUENCE TIVIRTKKIL VNPLLSRRQL SLDVLHPDSP TASKEKIREE LAKQLKVDAR DATA SEQUENCE NVVVYGFSTQ YGGGKSTGFA LVYDNQQYLL KYEPNYRLRK VKILGEKPNT DATA SEQUENCE RRSFKELKRK IKRTSGKAIT KLLSEKKGDT WASVQSKKSD HLKNFVAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.721 174.700 0.035 0.000 1.109 2 T CA 0.000 62.113 62.100 0.022 0.000 1.349 2 T CB 0.000 68.877 68.868 0.016 0.000 0.612 3 I N 1.002 121.596 120.570 0.040 0.000 3.079 3 I HA 0.536 4.706 4.170 0.000 0.000 0.295 3 I C -0.318 175.828 176.117 0.048 0.000 1.094 3 I CA -0.219 61.117 61.300 0.059 0.000 1.295 3 I CB 0.714 38.751 38.000 0.061 0.000 1.443 3 I HN 0.349 nan 8.210 nan 0.000 0.607 4 V N 4.645 124.594 119.914 0.058 0.000 2.610 4 V HA 0.416 4.536 4.120 0.000 0.000 0.298 4 V C -0.460 175.669 176.094 0.059 0.000 1.067 4 V CA -0.476 61.852 62.300 0.045 0.000 0.894 4 V CB 1.433 33.275 31.823 0.032 0.000 1.015 4 V HN 0.403 nan 8.190 nan 0.000 0.432 5 I N 4.793 125.395 120.570 0.054 0.000 2.412 5 I HA 0.602 4.772 4.170 0.000 0.000 0.296 5 I C 0.028 176.171 176.117 0.043 0.000 0.987 5 I CA -0.659 60.679 61.300 0.064 0.000 1.180 5 I CB 1.822 39.864 38.000 0.070 0.000 1.340 5 I HN 0.476 nan 8.210 nan 0.000 0.455 6 R N 3.020 123.545 120.500 0.041 0.000 2.437 6 R HA 0.397 4.737 4.340 0.000 0.000 0.310 6 R C -0.418 175.890 176.300 0.013 0.000 0.955 6 R CA -0.669 55.444 56.100 0.021 0.000 0.851 6 R CB 2.043 32.353 30.300 0.016 0.000 1.161 6 R HN 0.542 nan 8.270 nan 0.000 0.446 7 T N 0.980 115.533 114.554 -0.001 0.000 2.869 7 T HA 0.166 4.516 4.350 0.000 0.000 0.295 7 T C 0.582 175.260 174.700 -0.037 0.000 0.987 7 T CA -0.039 62.049 62.100 -0.021 0.000 1.109 7 T CB 1.024 69.877 68.868 -0.025 0.000 0.932 7 T HN 0.629 nan 8.240 nan 0.000 0.518 8 K N 2.740 123.101 120.400 -0.065 0.000 2.323 8 K HA 0.340 4.660 4.320 0.000 0.000 0.232 8 K C -0.052 176.491 176.600 -0.096 0.000 1.068 8 K CA 0.148 56.391 56.287 -0.073 0.000 0.892 8 K CB 0.344 32.800 32.500 -0.074 0.000 1.207 8 K HN 0.463 nan 8.250 nan 0.000 0.456 9 K N 1.556 121.866 120.400 -0.151 0.000 2.367 9 K HA 0.396 4.716 4.320 0.000 0.000 0.263 9 K C -1.103 175.397 176.600 -0.167 0.000 1.000 9 K CA -0.177 56.019 56.287 -0.151 0.000 0.891 9 K CB 1.674 34.069 32.500 -0.175 0.000 1.117 9 K HN 0.151 nan 8.250 nan 0.000 0.443 10 I N 4.457 124.958 120.570 -0.114 0.000 2.436 10 I HA 0.381 4.551 4.170 0.000 0.000 0.289 10 I C -0.478 175.592 176.117 -0.078 0.000 1.010 10 I CA -0.846 60.394 61.300 -0.101 0.000 1.098 10 I CB 1.219 39.170 38.000 -0.081 0.000 1.266 10 I HN 0.327 nan 8.210 nan 0.000 0.434 11 L N 5.785 126.963 121.223 -0.075 0.000 2.313 11 L HA 0.653 4.994 4.340 0.000 0.000 0.268 11 L C -0.687 176.149 176.870 -0.056 0.000 1.010 11 L CA -1.175 53.633 54.840 -0.055 0.000 0.814 11 L CB 2.447 44.480 42.059 -0.042 0.000 1.304 11 L HN 0.245 nan 8.230 nan 0.000 0.441 12 V N 1.746 121.632 119.914 -0.048 0.000 2.349 12 V HA 0.258 4.378 4.120 0.000 0.000 0.284 12 V C -0.341 175.724 176.094 -0.049 0.000 1.014 12 V CA -0.586 61.680 62.300 -0.056 0.000 0.826 12 V CB 1.296 33.089 31.823 -0.051 0.000 1.009 12 V HN 0.623 nan 8.190 nan 0.000 0.431 13 N N 7.182 125.844 118.700 -0.062 0.000 2.589 13 N HA 0.335 5.075 4.740 0.000 0.000 0.232 13 N C -2.108 173.368 175.510 -0.057 0.000 1.015 13 N CA -1.759 51.265 53.050 -0.043 0.000 0.931 13 N CB 2.356 40.825 38.487 -0.030 0.000 1.150 13 N HN 0.229 nan 8.380 nan 0.000 0.512 14 P HA 0.041 nan 4.420 nan 0.000 0.225 14 P C 1.497 178.805 177.300 0.013 0.000 1.156 14 P CA 0.515 63.594 63.100 -0.036 0.000 0.787 14 P CB 0.535 32.223 31.700 -0.020 0.000 0.802 15 L N -1.171 120.082 121.223 0.050 0.000 1.970 15 L HA -0.174 4.166 4.340 0.000 0.000 0.212 15 L C 1.964 178.967 176.870 0.222 0.000 1.071 15 L CA 1.668 56.579 54.840 0.118 0.000 0.751 15 L CB -1.129 40.993 42.059 0.106 0.000 0.889 15 L HN -0.044 nan 8.230 nan 0.000 0.432 16 L N -0.170 121.180 121.223 0.212 0.000 2.611 16 L HA 0.135 4.475 4.340 0.000 0.000 0.229 16 L C 0.726 177.543 176.870 -0.089 0.000 1.137 16 L CA -0.016 55.040 54.840 0.360 0.000 0.901 16 L CB -0.264 42.050 42.059 0.424 0.000 1.098 16 L HN 0.450 nan 8.230 nan 0.000 0.456 17 S N 1.348 116.983 115.700 -0.107 0.000 3.430 17 S HA -0.218 4.252 4.470 0.000 0.000 0.442 17 S C 0.015 174.350 174.600 -0.443 0.000 0.845 17 S CA 0.849 58.880 58.200 -0.282 0.000 1.357 17 S CB -1.340 61.559 63.200 -0.502 0.000 0.925 17 S HN 0.860 nan 8.310 nan 0.000 0.642 18 R N -0.212 120.060 120.500 -0.381 0.000 2.765 18 R HA 0.690 5.030 4.340 0.000 0.000 0.277 18 R C -1.405 174.745 176.300 -0.251 0.000 1.028 18 R CA -1.506 54.317 56.100 -0.463 0.000 0.860 18 R CB 0.836 30.584 30.300 -0.920 0.000 1.270 18 R HN 0.592 nan 8.270 nan 0.000 0.484 19 R N 1.285 121.672 120.500 -0.189 0.000 2.534 19 R HA 0.371 4.711 4.340 0.000 0.000 0.301 19 R C -1.049 175.195 176.300 -0.093 0.000 0.961 19 R CA -1.075 54.956 56.100 -0.116 0.000 0.871 19 R CB 2.116 32.362 30.300 -0.091 0.000 1.170 19 R HN 0.590 nan 8.270 nan 0.000 0.446 20 Q N 3.845 123.599 119.800 -0.077 0.000 2.271 20 Q HA 0.545 4.885 4.340 0.000 0.000 0.258 20 Q C -0.553 175.376 176.000 -0.118 0.000 0.936 20 Q CA -0.871 54.891 55.803 -0.068 0.000 0.909 20 Q CB 2.079 30.806 28.738 -0.019 0.000 1.253 20 Q HN 0.617 nan 8.270 nan 0.000 0.440 21 L N -1.716 119.411 121.223 -0.159 0.000 2.434 21 L HA 0.743 5.083 4.340 0.000 0.000 0.260 21 L C -0.735 175.942 176.870 -0.322 0.000 0.983 21 L CA -0.985 53.732 54.840 -0.206 0.000 0.820 21 L CB 2.312 44.295 42.059 -0.128 0.000 1.361 21 L HN 0.311 nan 8.230 nan 0.000 0.410 22 S N 2.119 117.588 115.700 -0.385 0.000 2.562 22 S HA 0.763 5.233 4.470 0.000 0.000 0.275 22 S C -0.334 174.158 174.600 -0.180 0.000 1.281 22 S CA -0.491 57.442 58.200 -0.445 0.000 1.045 22 S CB 0.989 63.914 63.200 -0.459 0.000 0.962 22 S HN 0.462 nan 8.310 nan 0.000 0.503 23 L N 2.469 123.631 121.223 -0.102 0.000 2.362 23 L HA 0.592 4.932 4.340 0.000 0.000 0.271 23 L C -1.052 175.830 176.870 0.020 0.000 1.002 23 L CA -0.745 54.087 54.840 -0.013 0.000 0.818 23 L CB 1.751 43.847 42.059 0.062 0.000 1.298 23 L HN 0.447 nan 8.230 nan 0.000 0.420 24 D N 1.533 121.973 120.400 0.065 0.000 2.375 24 D HA 0.323 4.963 4.640 0.000 0.000 0.259 24 D C -0.703 175.677 176.300 0.133 0.000 1.235 24 D CA -0.123 53.931 54.000 0.089 0.000 0.924 24 D CB 1.893 42.722 40.800 0.049 0.000 1.143 24 D HN 0.014 nan 8.370 nan 0.000 0.529 25 V N 2.768 122.817 119.914 0.225 0.000 2.555 25 V HA 0.190 4.310 4.120 0.000 0.000 0.286 25 V C 0.132 176.357 176.094 0.217 0.000 1.044 25 V CA -0.327 62.122 62.300 0.249 0.000 1.026 25 V CB 1.063 33.093 31.823 0.344 0.000 0.981 25 V HN 0.430 nan 8.190 nan 0.000 0.480 26 L N 6.814 128.128 121.223 0.152 0.000 2.301 26 L HA 0.437 4.777 4.340 0.000 0.000 0.278 26 L C 0.479 177.401 176.870 0.086 0.000 1.022 26 L CA -0.164 54.706 54.840 0.051 0.000 0.854 26 L CB 1.026 43.099 42.059 0.024 0.000 1.226 26 L HN 0.861 nan 8.230 nan 0.000 0.429 27 H N 1.973 121.061 119.070 0.030 0.000 2.467 27 H HA 0.271 4.827 4.556 0.000 0.000 0.275 27 H C -2.335 172.999 175.328 0.010 0.000 1.131 27 H CA -2.112 53.947 56.048 0.018 0.000 0.989 27 H CB -0.293 29.478 29.762 0.015 0.000 1.696 27 H HN 0.292 nan 8.280 nan 0.000 0.574 28 P HA -0.052 nan 4.420 nan 0.000 0.235 28 P C 0.004 177.301 177.300 -0.005 0.000 1.080 28 P CA 1.098 64.158 63.100 -0.067 0.000 1.096 28 P CB 0.435 32.100 31.700 -0.057 0.000 1.085 29 D N -0.697 119.713 120.400 0.017 0.000 1.718 29 D HA -0.099 4.541 4.640 0.000 0.000 0.265 29 D C 0.111 176.446 176.300 0.059 0.000 0.395 29 D CA 0.573 54.590 54.000 0.030 0.000 1.189 29 D CB -1.235 39.581 40.800 0.026 0.000 1.492 29 D HN 0.446 nan 8.370 nan 0.000 0.801 30 S N 3.095 118.847 115.700 0.086 0.000 2.600 30 S HA 0.537 5.007 4.470 0.000 0.000 0.265 30 S C -2.233 172.455 174.600 0.146 0.000 1.325 30 S CA -0.736 57.513 58.200 0.082 0.000 1.002 30 S CB 1.130 64.362 63.200 0.053 0.000 0.921 30 S HN 0.160 nan 8.310 nan 0.000 0.554 31 P HA 0.163 nan 4.420 nan 0.000 0.277 31 P C -0.298 176.905 177.300 -0.161 0.000 1.276 31 P CA -0.471 62.653 63.100 0.041 0.000 0.788 31 P CB -0.137 31.562 31.700 -0.001 0.000 1.114 32 T N 0.217 114.654 114.554 -0.195 0.000 2.903 32 T HA 0.128 4.478 4.350 0.000 0.000 0.299 32 T C 0.662 175.100 174.700 -0.437 0.000 1.041 32 T CA 0.492 62.335 62.100 -0.429 0.000 1.138 32 T CB -0.308 68.482 68.868 -0.131 0.000 1.040 32 T HN 0.540 nan 8.240 nan 0.000 0.524 33 A N 3.659 126.153 122.820 -0.544 0.000 2.425 33 A HA 0.484 4.804 4.320 0.000 0.000 0.249 33 A C 0.829 178.231 177.584 -0.304 0.000 1.084 33 A CA -0.690 51.135 52.037 -0.352 0.000 0.781 33 A CB 0.148 18.970 19.000 -0.297 0.000 1.019 33 A HN 0.943 nan 8.150 nan 0.000 0.490 34 S N 2.101 117.669 115.700 -0.220 0.000 2.499 34 S HA 0.218 4.689 4.470 0.000 0.000 0.275 34 S C 0.759 175.223 174.600 -0.226 0.000 1.257 34 S CA -0.468 57.618 58.200 -0.188 0.000 1.050 34 S CB 1.086 64.214 63.200 -0.120 0.000 0.937 34 S HN 0.688 nan 8.310 nan 0.000 0.490 35 K N 2.179 122.427 120.400 -0.254 0.000 2.077 35 K HA -0.249 4.071 4.320 0.000 0.000 0.213 35 K C 2.047 178.560 176.600 -0.144 0.000 1.051 35 K CA 2.273 58.409 56.287 -0.252 0.000 0.929 35 K CB -0.219 32.198 32.500 -0.138 0.000 0.715 35 K HN 0.768 nan 8.250 nan 0.000 0.451 36 E N 0.445 120.584 120.200 -0.101 0.000 2.033 36 E HA -0.263 4.087 4.350 0.000 0.000 0.199 36 E C 2.112 178.672 176.600 -0.066 0.000 1.011 36 E CA 1.475 57.834 56.400 -0.068 0.000 0.815 36 E CB -0.062 29.605 29.700 -0.055 0.000 0.755 36 E HN 0.227 nan 8.360 nan 0.000 0.451 37 K N 0.703 121.056 120.400 -0.078 0.000 2.147 37 K HA -0.138 4.182 4.320 0.000 0.000 0.205 37 K C 2.080 178.645 176.600 -0.059 0.000 1.049 37 K CA 0.994 57.243 56.287 -0.062 0.000 0.936 37 K CB -0.059 32.401 32.500 -0.066 0.000 0.722 37 K HN 0.113 nan 8.250 nan 0.000 0.446 38 I N 0.249 120.764 120.570 -0.093 0.000 2.394 38 I HA -0.226 3.944 4.170 0.000 0.000 0.251 38 I C 2.595 178.701 176.117 -0.018 0.000 1.136 38 I CA 0.762 62.023 61.300 -0.065 0.000 1.425 38 I CB -0.324 37.589 38.000 -0.146 0.000 1.079 38 I HN 0.209 nan 8.210 nan 0.000 0.425 39 R N 1.354 121.837 120.500 -0.029 0.000 2.091 39 R HA -0.209 4.131 4.340 0.000 0.000 0.238 39 R C 2.022 178.323 176.300 0.002 0.000 1.136 39 R CA 1.881 57.979 56.100 -0.004 0.000 0.959 39 R CB -0.002 30.290 30.300 -0.014 0.000 0.856 39 R HN 0.420 nan 8.270 nan 0.000 0.437 40 E N -0.563 119.633 120.200 -0.006 0.000 2.170 40 E HA -0.127 4.223 4.350 0.000 0.000 0.191 40 E C 1.710 178.313 176.600 0.005 0.000 0.981 40 E CA 0.613 57.013 56.400 -0.001 0.000 0.830 40 E CB 0.109 29.806 29.700 -0.006 0.000 0.775 40 E HN 0.369 nan 8.360 nan 0.000 0.470 41 E N 0.556 120.759 120.200 0.005 0.000 2.268 41 E HA -0.178 4.172 4.350 0.000 0.000 0.195 41 E C 1.901 178.512 176.600 0.018 0.000 0.995 41 E CA 0.370 56.777 56.400 0.011 0.000 0.836 41 E CB 0.167 29.875 29.700 0.014 0.000 0.763 41 E HN 0.118 nan 8.360 nan 0.000 0.491 42 L N 0.288 121.524 121.223 0.022 0.000 2.049 42 L HA 0.062 4.402 4.340 0.000 0.000 0.203 42 L C 2.257 179.138 176.870 0.018 0.000 1.074 42 L CA 1.911 56.767 54.840 0.026 0.000 0.749 42 L CB -0.609 41.473 42.059 0.037 0.000 0.907 42 L HN 0.071 nan 8.230 nan 0.000 0.439 43 A N -0.379 122.451 122.820 0.017 0.000 1.986 43 A HA -0.266 4.054 4.320 0.000 0.000 0.220 43 A C 2.310 179.901 177.584 0.012 0.000 1.171 43 A CA 2.148 54.194 52.037 0.015 0.000 0.640 43 A CB -0.604 18.405 19.000 0.015 0.000 0.811 43 A HN 0.556 nan 8.150 nan 0.000 0.451 44 K N -0.850 119.556 120.400 0.011 0.000 2.057 44 K HA -0.131 4.189 4.320 0.000 0.000 0.206 44 K C 2.295 178.899 176.600 0.008 0.000 1.050 44 K CA 1.505 57.798 56.287 0.009 0.000 0.935 44 K CB -0.192 32.313 32.500 0.008 0.000 0.715 44 K HN 0.617 nan 8.250 nan 0.000 0.439 45 Q N 0.449 120.254 119.800 0.009 0.000 2.167 45 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 45 Q C 2.022 178.024 176.000 0.003 0.000 0.970 45 Q CA 0.964 56.771 55.803 0.006 0.000 0.855 45 Q CB 0.088 28.831 28.738 0.008 0.000 0.911 45 Q HN 0.305 nan 8.270 nan 0.000 0.438 46 L N -0.122 121.103 121.223 0.003 0.000 2.307 46 L HA 0.025 4.365 4.340 0.000 0.000 0.211 46 L C 0.155 177.025 176.870 0.001 0.000 1.099 46 L CA 0.307 55.147 54.840 -0.000 0.000 0.816 46 L CB 0.163 42.222 42.059 0.000 0.000 0.952 46 L HN 0.094 nan 8.230 nan 0.000 0.455 47 K N 0.160 120.563 120.400 0.005 0.000 3.241 47 K HA -0.101 4.219 4.320 0.000 0.000 0.270 47 K C -1.139 175.467 176.600 0.009 0.000 1.118 47 K CA -0.115 56.176 56.287 0.006 0.000 0.792 47 K CB -1.822 30.680 32.500 0.003 0.000 1.283 47 K HN 0.089 nan 8.250 nan 0.000 0.480 48 V N -0.248 119.674 119.914 0.013 0.000 2.962 48 V HA 0.268 4.388 4.120 0.000 0.000 0.313 48 V C 0.408 176.519 176.094 0.029 0.000 1.099 48 V CA -1.068 61.244 62.300 0.020 0.000 0.971 48 V CB 1.966 33.801 31.823 0.019 0.000 1.028 48 V HN 0.290 nan 8.190 nan 0.000 0.430 49 D N 1.667 122.092 120.400 0.041 0.000 2.548 49 D HA 0.044 4.685 4.640 0.000 0.000 0.231 49 D C 1.136 177.456 176.300 0.034 0.000 1.142 49 D CA 0.859 54.889 54.000 0.050 0.000 0.866 49 D CB 1.833 42.686 40.800 0.088 0.000 1.190 49 D HN 0.713 nan 8.370 nan 0.000 0.469 50 A N 5.529 128.361 122.820 0.019 0.000 1.877 50 A HA -0.210 4.110 4.320 0.000 0.000 0.216 50 A C 2.030 179.611 177.584 -0.005 0.000 1.186 50 A CA 1.651 53.691 52.037 0.006 0.000 0.620 50 A CB -0.331 18.667 19.000 -0.003 0.000 0.822 50 A HN 0.798 nan 8.150 nan 0.000 0.443 51 R N -0.631 119.851 120.500 -0.030 0.000 2.357 51 R HA 0.047 4.387 4.340 0.000 0.000 0.202 51 R C 0.432 176.712 176.300 -0.033 0.000 1.047 51 R CA 1.173 57.234 56.100 -0.065 0.000 1.034 51 R CB -0.469 29.731 30.300 -0.168 0.000 0.875 51 R HN 0.379 nan 8.270 nan 0.000 0.473 52 N N 0.703 119.413 118.700 0.017 0.000 2.280 52 N HA 0.073 4.814 4.740 0.000 0.000 0.192 52 N C -0.691 174.870 175.510 0.086 0.000 1.109 52 N CA 0.214 53.300 53.050 0.061 0.000 0.855 52 N CB 1.075 39.617 38.487 0.091 0.000 0.974 52 N HN -0.030 nan 8.380 nan 0.000 0.482 53 V N 1.829 121.776 119.914 0.055 0.000 2.334 53 V HA 0.301 4.421 4.120 0.000 0.000 0.281 53 V C -0.204 175.920 176.094 0.050 0.000 1.016 53 V CA -0.561 61.777 62.300 0.064 0.000 0.832 53 V CB 2.103 33.951 31.823 0.042 0.000 0.999 53 V HN -0.264 nan 8.190 nan 0.000 0.439 54 V N 6.139 126.096 119.914 0.072 0.000 2.417 54 V HA 0.483 4.603 4.120 0.000 0.000 0.291 54 V C -0.202 175.924 176.094 0.054 0.000 1.024 54 V CA -0.488 61.849 62.300 0.060 0.000 0.861 54 V CB 2.099 33.957 31.823 0.058 0.000 0.985 54 V HN 0.561 nan 8.190 nan 0.000 0.436 55 V N 7.716 127.674 119.914 0.073 0.000 2.513 55 V HA 0.740 4.860 4.120 0.000 0.000 0.299 55 V C -0.983 175.242 176.094 0.218 0.000 1.035 55 V CA -0.246 62.113 62.300 0.098 0.000 0.889 55 V CB 1.609 33.546 31.823 0.190 0.000 0.988 55 V HN 0.855 nan 8.190 nan 0.000 0.440 56 Y N 3.249 123.718 120.300 0.281 0.000 2.669 56 Y HA 0.868 5.418 4.550 0.000 0.000 0.335 56 Y C 0.198 176.245 175.900 0.246 0.000 1.116 56 Y CA -1.873 56.374 58.100 0.245 0.000 1.081 56 Y CB 0.733 39.297 38.460 0.174 0.000 1.297 56 Y HN 1.267 nan 8.280 nan 0.000 0.484 57 G N 0.972 110.110 108.800 0.564 0.000 2.622 57 G HA2 -0.109 3.851 3.960 0.000 0.000 0.173 57 G HA3 -0.109 3.851 3.960 0.000 0.000 0.173 57 G C -1.414 173.575 174.900 0.148 0.000 0.190 57 G CA 0.200 45.478 45.100 0.297 0.000 1.082 57 G HN 0.673 nan 8.290 nan 0.000 0.505 58 F N 1.281 121.277 119.950 0.076 0.000 2.629 58 F HA 0.828 5.355 4.527 0.000 0.000 0.316 58 F C 0.648 176.478 175.800 0.050 0.000 1.081 58 F CA 0.091 58.133 58.000 0.070 0.000 0.954 58 F CB 2.451 41.492 39.000 0.069 0.000 1.337 58 F HN 0.968 nan 8.300 nan 0.000 0.474 59 S N -0.671 115.166 115.700 0.229 0.000 2.840 59 S HA 0.912 5.382 4.470 0.000 0.000 0.307 59 S C -1.380 173.347 174.600 0.212 0.000 1.180 59 S CA -0.654 57.642 58.200 0.160 0.000 0.846 59 S CB 2.073 65.323 63.200 0.083 0.000 1.233 59 S HN 0.545 nan 8.310 nan 0.000 0.548 60 T N 1.638 116.293 114.554 0.169 0.000 3.829 60 T HA 0.287 4.637 4.350 0.000 0.000 0.332 60 T C -0.848 173.942 174.700 0.149 0.000 0.845 60 T CA -0.731 61.483 62.100 0.189 0.000 1.010 60 T CB 0.896 69.881 68.868 0.195 0.000 1.051 60 T HN 0.865 nan 8.240 nan 0.000 0.465 61 Q N 2.385 122.261 119.800 0.125 0.000 2.310 61 Q HA 0.043 4.383 4.340 0.000 0.000 0.315 61 Q C -0.266 175.823 176.000 0.148 0.000 1.081 61 Q CA -0.292 55.582 55.803 0.119 0.000 0.981 61 Q CB 0.314 29.100 28.738 0.081 0.000 1.184 61 Q HN 0.641 nan 8.270 nan 0.000 0.389 62 Y N 3.411 123.730 120.300 0.032 0.000 2.787 62 Y HA 0.020 4.570 4.550 0.000 0.000 0.400 62 Y C 0.972 176.886 175.900 0.023 0.000 1.388 62 Y CA 1.527 59.643 58.100 0.027 0.000 1.814 62 Y CB -0.859 37.612 38.460 0.019 0.000 1.241 62 Y HN 0.939 nan 8.280 nan 0.000 0.483 63 G N 4.452 113.155 108.800 -0.163 0.000 2.256 63 G HA2 0.028 3.988 3.960 0.000 0.000 0.218 63 G HA3 0.028 3.988 3.960 0.000 0.000 0.218 63 G C 0.672 175.479 174.900 -0.156 0.000 0.485 63 G CA 0.515 45.486 45.100 -0.215 0.000 1.003 63 G HN 1.748 nan 8.290 nan 0.000 0.360 64 G N 0.344 109.089 108.800 -0.090 0.000 3.988 64 G HA2 0.544 4.504 3.960 0.000 0.000 0.195 64 G HA3 0.544 4.504 3.960 0.000 0.000 0.195 64 G C 1.330 176.143 174.900 -0.145 0.000 1.060 64 G CA 1.510 46.554 45.100 -0.093 0.000 0.847 64 G HN 2.363 nan 8.290 nan 0.000 0.515 65 G N 0.348 109.017 108.800 -0.218 0.000 2.153 65 G HA2 -0.262 3.698 3.960 0.000 0.000 0.252 65 G HA3 -0.262 3.698 3.960 0.000 0.000 0.252 65 G C 0.104 174.477 174.900 -0.878 0.000 0.994 65 G CA 0.772 45.518 45.100 -0.591 0.000 0.698 65 G HN 0.653 nan 8.290 nan 0.000 0.521 66 K N 0.236 120.409 120.400 -0.378 0.000 2.345 66 K HA 0.643 4.963 4.320 0.000 0.000 0.255 66 K C -0.781 175.887 176.600 0.114 0.000 0.934 66 K CA -0.546 55.666 56.287 -0.125 0.000 0.801 66 K CB 2.057 34.532 32.500 -0.042 0.000 1.137 66 K HN 0.096 nan 8.250 nan 0.000 0.424 67 S N 1.211 117.079 115.700 0.280 0.000 2.561 67 S HA 0.379 4.849 4.470 0.000 0.000 0.303 67 S C -0.646 174.106 174.600 0.253 0.000 1.110 67 S CA -0.746 57.666 58.200 0.353 0.000 1.034 67 S CB 1.832 65.358 63.200 0.543 0.000 1.010 67 S HN 0.455 nan 8.310 nan 0.000 0.482 68 T N 2.281 116.904 114.554 0.116 0.000 2.902 68 T HA 0.821 5.171 4.350 0.000 0.000 0.283 68 T C 0.407 174.895 174.700 -0.354 0.000 1.009 68 T CA -0.560 61.526 62.100 -0.024 0.000 1.051 68 T CB 1.556 70.450 68.868 0.043 0.000 0.999 68 T HN 0.822 nan 8.240 nan 0.000 0.474 69 G N 0.918 109.425 108.800 -0.488 0.000 2.608 69 G HA2 0.641 4.601 3.960 0.000 0.000 0.291 69 G HA3 0.641 4.601 3.960 0.000 0.000 0.291 69 G C -2.194 172.742 174.900 0.059 0.000 1.425 69 G CA -0.644 43.948 45.100 -0.846 0.000 0.787 69 G HN 0.424 nan 8.290 nan 0.000 0.484 70 F N 0.061 119.759 119.950 -0.420 0.000 2.546 70 F HA 0.900 5.427 4.527 0.000 0.000 0.320 70 F C 0.595 176.032 175.800 -0.605 0.000 1.076 70 F CA -1.269 56.516 58.000 -0.358 0.000 0.928 70 F CB 2.029 40.951 39.000 -0.131 0.000 1.189 70 F HN 0.789 nan 8.300 nan 0.000 0.465 71 A N 2.646 125.296 122.820 -0.283 0.000 2.530 71 A HA 0.947 5.267 4.320 0.000 0.000 0.288 71 A C -1.830 175.644 177.584 -0.184 0.000 1.172 71 A CA -0.738 51.140 52.037 -0.265 0.000 0.733 71 A CB 1.878 20.843 19.000 -0.057 0.000 1.320 71 A HN 0.686 nan 8.150 nan 0.000 0.419 72 L N 0.474 121.664 121.223 -0.054 0.000 2.408 72 L HA 0.585 4.925 4.340 0.000 0.000 0.268 72 L C -1.263 175.682 176.870 0.124 0.000 0.986 72 L CA -0.931 53.952 54.840 0.072 0.000 0.820 72 L CB 2.084 44.300 42.059 0.262 0.000 1.303 72 L HN 0.429 nan 8.230 nan 0.000 0.411 73 V N 3.049 122.998 119.914 0.058 0.000 2.378 73 V HA 0.423 4.543 4.120 0.000 0.000 0.288 73 V C -1.047 175.056 176.094 0.014 0.000 1.016 73 V CA -0.425 61.911 62.300 0.060 0.000 0.840 73 V CB 1.620 33.438 31.823 -0.009 0.000 0.994 73 V HN 0.416 nan 8.190 nan 0.000 0.431 74 Y N 2.563 122.848 120.300 -0.025 0.000 2.446 74 Y HA 0.411 4.961 4.550 0.000 0.000 0.338 74 Y C 1.238 177.098 175.900 -0.068 0.000 1.055 74 Y CA -0.746 57.324 58.100 -0.050 0.000 1.101 74 Y CB 1.888 40.341 38.460 -0.012 0.000 1.221 74 Y HN 0.645 nan 8.280 nan 0.000 0.460 75 D N -0.010 120.380 120.400 -0.016 0.000 2.149 75 D HA -0.077 4.563 4.640 0.000 0.000 0.206 75 D C -0.094 176.201 176.300 -0.009 0.000 0.967 75 D CA 1.049 55.010 54.000 -0.066 0.000 0.848 75 D CB 0.238 40.920 40.800 -0.196 0.000 0.998 75 D HN 0.298 nan 8.370 nan 0.000 0.474 76 N N 1.154 119.852 118.700 -0.003 0.000 2.444 76 N HA 0.031 4.771 4.740 0.000 0.000 0.262 76 N C 0.615 176.244 175.510 0.199 0.000 0.974 76 N CA -0.037 53.082 53.050 0.115 0.000 0.933 76 N CB 2.146 40.767 38.487 0.225 0.000 1.137 76 N HN -0.036 nan 8.380 nan 0.000 0.498 77 Q N 2.094 122.012 119.800 0.197 0.000 2.368 77 Q HA -0.154 4.186 4.340 0.000 0.000 0.210 77 Q C 1.165 177.270 176.000 0.175 0.000 0.982 77 Q CA 1.639 57.555 55.803 0.188 0.000 0.884 77 Q CB 0.188 29.101 28.738 0.292 0.000 0.933 77 Q HN 0.622 nan 8.270 nan 0.000 0.460 78 Q N -1.481 118.437 119.800 0.195 0.000 2.378 78 Q HA -0.126 4.214 4.340 0.000 0.000 0.205 78 Q C 0.708 176.802 176.000 0.157 0.000 0.954 78 Q CA 0.725 56.623 55.803 0.157 0.000 0.901 78 Q CB 0.234 29.052 28.738 0.133 0.000 0.981 78 Q HN 0.519 nan 8.270 nan 0.000 0.483 79 Y N -0.769 119.550 120.300 0.030 0.000 2.266 79 Y HA -0.120 4.430 4.550 0.000 0.000 0.294 79 Y C 1.854 177.734 175.900 -0.033 0.000 1.127 79 Y CA 0.530 58.610 58.100 -0.034 0.000 1.140 79 Y CB -0.268 38.148 38.460 -0.073 0.000 1.071 79 Y HN 0.089 nan 8.280 nan 0.000 0.525 80 L N -0.118 121.156 121.223 0.084 0.000 2.051 80 L HA -0.251 4.089 4.340 0.000 0.000 0.214 80 L C 2.066 178.814 176.870 -0.203 0.000 1.076 80 L CA 1.697 56.248 54.840 -0.481 0.000 0.758 80 L CB -0.887 40.940 42.059 -0.387 0.000 0.890 80 L HN 0.272 nan 8.230 nan 0.000 0.433 81 L N -0.538 120.681 121.223 -0.007 0.000 2.201 81 L HA -0.173 4.167 4.340 0.000 0.000 0.212 81 L C 2.518 179.444 176.870 0.093 0.000 1.105 81 L CA 1.855 56.723 54.840 0.047 0.000 0.775 81 L CB -0.615 41.508 42.059 0.108 0.000 0.913 81 L HN 0.416 nan 8.230 nan 0.000 0.440 82 K N -2.347 118.158 120.400 0.176 0.000 2.186 82 K HA -0.128 4.193 4.320 0.000 0.000 0.202 82 K C 1.742 178.570 176.600 0.380 0.000 1.052 82 K CA 0.942 57.391 56.287 0.270 0.000 0.965 82 K CB -0.040 32.651 32.500 0.317 0.000 0.746 82 K HN 0.200 nan 8.250 nan 0.000 0.457 83 Y N 1.622 121.967 120.300 0.076 0.000 2.230 83 Y HA 0.128 4.678 4.550 0.000 0.000 0.294 83 Y C 0.734 176.667 175.900 0.054 0.000 1.120 83 Y CA -0.047 58.132 58.100 0.131 0.000 1.129 83 Y CB -0.531 38.143 38.460 0.356 0.000 1.040 83 Y HN -0.073 nan 8.280 nan 0.000 0.519 84 E N 1.881 122.140 120.200 0.098 0.000 2.537 84 E HA -0.063 4.287 4.350 0.000 0.000 0.269 84 E C -2.284 174.296 176.600 -0.033 0.000 1.038 84 E CA -0.959 55.429 56.400 -0.019 0.000 0.977 84 E CB -0.346 29.267 29.700 -0.144 0.000 0.973 84 E HN 0.128 nan 8.360 nan 0.000 0.456 85 P HA 0.091 nan 4.420 nan 0.000 0.275 85 P C 0.546 177.764 177.300 -0.137 0.000 1.228 85 P CA -0.324 62.693 63.100 -0.139 0.000 0.786 85 P CB 0.527 32.043 31.700 -0.306 0.000 0.927 86 N N 1.069 119.766 118.700 -0.005 0.000 2.192 86 N HA -0.214 4.526 4.740 0.000 0.000 0.188 86 N C 1.555 177.090 175.510 0.041 0.000 1.013 86 N CA 1.436 54.505 53.050 0.033 0.000 0.863 86 N CB -0.745 37.795 38.487 0.088 0.000 0.990 86 N HN 0.627 nan 8.380 nan 0.000 0.430 87 Y N 0.161 120.469 120.300 0.013 0.000 2.395 87 Y HA 0.183 4.733 4.550 0.000 0.000 0.293 87 Y C 1.955 177.859 175.900 0.006 0.000 1.123 87 Y CA 0.700 58.803 58.100 0.004 0.000 1.227 87 Y CB -0.453 38.005 38.460 -0.003 0.000 1.012 87 Y HN -0.137 nan 8.280 nan 0.000 0.552 88 R N 0.527 120.728 120.500 -0.498 0.000 2.193 88 R HA 0.063 4.403 4.340 0.000 0.000 0.213 88 R C 1.983 178.205 176.300 -0.129 0.000 1.055 88 R CA 1.194 57.100 56.100 -0.323 0.000 0.995 88 R CB -0.183 29.875 30.300 -0.403 0.000 0.893 88 R HN 0.426 nan 8.270 nan 0.000 0.459 89 L N 0.026 121.181 121.223 -0.113 0.000 2.095 89 L HA -0.074 4.266 4.340 0.000 0.000 0.204 89 L C 2.209 179.041 176.870 -0.064 0.000 1.080 89 L CA 1.238 56.025 54.840 -0.089 0.000 0.759 89 L CB -0.334 41.678 42.059 -0.078 0.000 0.914 89 L HN 0.090 nan 8.230 nan 0.000 0.439 90 R N -0.125 120.362 120.500 -0.021 0.000 2.152 90 R HA -0.105 4.235 4.340 0.000 0.000 0.232 90 R C 2.163 178.460 176.300 -0.005 0.000 1.117 90 R CA 0.615 56.710 56.100 -0.008 0.000 0.981 90 R CB -0.262 30.054 30.300 0.025 0.000 0.870 90 R HN 0.134 nan 8.270 nan 0.000 0.451 91 K N 0.635 121.042 120.400 0.012 0.000 2.148 91 K HA -0.025 4.295 4.320 0.000 0.000 0.204 91 K C 1.561 178.153 176.600 -0.013 0.000 1.050 91 K CA 0.957 57.257 56.287 0.021 0.000 0.942 91 K CB 0.146 32.681 32.500 0.059 0.000 0.724 91 K HN 0.089 nan 8.250 nan 0.000 0.446 92 V N 1.092 120.980 119.914 -0.044 0.000 3.633 92 V HA 0.017 4.137 4.120 0.000 0.000 0.283 92 V C -0.074 175.969 176.094 -0.085 0.000 1.305 92 V CA 0.065 62.326 62.300 -0.066 0.000 1.153 92 V CB -0.851 30.918 31.823 -0.091 0.000 0.950 92 V HN 0.360 nan 8.190 nan 0.000 0.432 93 K N -0.380 119.977 120.400 -0.071 0.000 3.162 93 K HA -0.201 4.119 4.320 0.000 0.000 0.268 93 K C 0.489 177.020 176.600 -0.115 0.000 1.062 93 K CA 0.660 56.904 56.287 -0.071 0.000 0.769 93 K CB -1.680 30.788 32.500 -0.054 0.000 1.274 93 K HN 0.436 nan 8.250 nan 0.000 0.478 94 I N -1.324 119.155 120.570 -0.150 0.000 3.971 94 I HA -0.041 4.129 4.170 0.000 0.000 0.303 94 I C 1.518 177.541 176.117 -0.157 0.000 1.233 94 I CA -0.051 61.104 61.300 -0.241 0.000 1.346 94 I CB 0.122 37.884 38.000 -0.396 0.000 1.273 94 I HN 0.151 nan 8.210 nan 0.000 0.448 95 L N 0.287 121.451 121.223 -0.099 0.000 2.286 95 L HA 0.426 4.766 4.340 0.000 0.000 0.203 95 L C 1.157 178.008 176.870 -0.032 0.000 1.068 95 L CA 1.749 56.556 54.840 -0.055 0.000 0.811 95 L CB -0.158 41.881 42.059 -0.033 0.000 0.989 95 L HN 0.385 nan 8.230 nan 0.000 0.467 96 G N -1.185 107.599 108.800 -0.027 0.000 2.456 96 G HA2 -0.137 3.823 3.960 0.000 0.000 0.204 96 G HA3 -0.137 3.823 3.960 0.000 0.000 0.204 96 G C -0.688 174.212 174.900 -0.000 0.000 1.193 96 G CA -0.303 44.789 45.100 -0.014 0.000 1.220 96 G HN 0.110 nan 8.290 nan 0.000 0.565 97 E N 1.570 121.772 120.200 0.004 0.000 2.342 97 E HA 0.551 4.901 4.350 0.000 0.000 0.257 97 E C 0.219 176.826 176.600 0.012 0.000 1.150 97 E CA -0.193 56.212 56.400 0.007 0.000 0.926 97 E CB 0.775 30.479 29.700 0.007 0.000 1.074 97 E HN 0.680 nan 8.360 nan 0.000 0.449 98 K N 0.493 120.897 120.400 0.007 0.000 3.029 98 K HA 0.313 4.633 4.320 0.000 0.000 0.169 98 K C -2.535 174.058 176.600 -0.011 0.000 1.090 98 K CA -1.455 54.832 56.287 0.001 0.000 0.883 98 K CB 0.079 32.580 32.500 0.002 0.000 1.080 98 K HN 0.197 nan 8.250 nan 0.000 0.613 99 P HA 0.120 nan 4.420 nan 0.000 0.269 99 P C -0.516 176.765 177.300 -0.031 0.000 1.209 99 P CA -0.294 62.801 63.100 -0.008 0.000 0.776 99 P CB 0.533 32.239 31.700 0.011 0.000 0.876 100 N N 1.857 120.542 118.700 -0.026 0.000 2.454 100 N HA -0.013 4.728 4.740 0.000 0.000 0.285 100 N C 1.102 176.578 175.510 -0.057 0.000 1.233 100 N CA 0.274 53.299 53.050 -0.042 0.000 1.036 100 N CB -0.083 38.392 38.487 -0.020 0.000 1.423 100 N HN 0.431 nan 8.380 nan 0.000 0.495 101 T N 1.721 116.179 114.554 -0.159 0.000 2.668 101 T HA -0.112 4.238 4.350 0.000 0.000 0.262 101 T C 1.986 176.546 174.700 -0.234 0.000 1.045 101 T CA 0.628 62.520 62.100 -0.347 0.000 1.152 101 T CB 0.118 68.510 68.868 -0.795 0.000 0.864 101 T HN 0.440 nan 8.240 nan 0.000 0.419 102 R N 0.965 121.340 120.500 -0.207 0.000 2.293 102 R HA -0.223 4.117 4.340 0.000 0.000 0.228 102 R C 2.457 178.774 176.300 0.030 0.000 1.105 102 R CA 1.918 57.969 56.100 -0.082 0.000 0.860 102 R CB -0.740 29.524 30.300 -0.060 0.000 0.923 102 R HN 0.284 nan 8.270 nan 0.000 0.414 103 R N 0.178 120.695 120.500 0.028 0.000 2.143 103 R HA -0.171 4.169 4.340 0.000 0.000 0.239 103 R C 2.372 178.731 176.300 0.098 0.000 1.126 103 R CA 2.335 58.467 56.100 0.053 0.000 0.927 103 R CB -1.210 29.111 30.300 0.035 0.000 0.860 103 R HN 0.610 nan 8.270 nan 0.000 0.433 104 S N 0.183 115.967 115.700 0.141 0.000 2.356 104 S HA -0.117 4.353 4.470 0.000 0.000 0.223 104 S C 2.144 176.876 174.600 0.220 0.000 1.032 104 S CA 1.111 59.411 58.200 0.166 0.000 1.005 104 S CB -0.686 62.626 63.200 0.185 0.000 0.867 104 S HN 0.167 nan 8.310 nan 0.000 0.449 105 F N 2.649 122.601 119.950 0.003 0.000 2.154 105 F HA 0.003 4.530 4.527 0.000 0.000 0.301 105 F C 2.575 178.376 175.800 0.001 0.000 1.087 105 F CA 0.992 58.994 58.000 0.003 0.000 1.274 105 F CB -0.440 38.563 39.000 0.004 0.000 1.009 105 F HN 0.146 nan 8.300 nan 0.000 0.485 106 K N 0.344 120.862 120.400 0.197 0.000 2.148 106 K HA -0.136 4.184 4.320 0.000 0.000 0.204 106 K C 1.882 178.519 176.600 0.061 0.000 1.050 106 K CA 1.191 57.540 56.287 0.102 0.000 0.942 106 K CB -0.414 32.130 32.500 0.073 0.000 0.724 106 K HN 0.431 nan 8.250 nan 0.000 0.446 107 E N 0.456 120.692 120.200 0.060 0.000 2.158 107 E HA -0.020 4.330 4.350 0.000 0.000 0.191 107 E C 2.092 178.697 176.600 0.009 0.000 0.982 107 E CA 0.298 56.717 56.400 0.031 0.000 0.823 107 E CB 0.049 29.768 29.700 0.032 0.000 0.766 107 E HN 0.164 nan 8.360 nan 0.000 0.468 108 L N 1.033 122.251 121.223 -0.007 0.000 2.109 108 L HA -0.130 4.210 4.340 0.000 0.000 0.207 108 L C 2.556 179.403 176.870 -0.038 0.000 1.086 108 L CA 0.909 55.722 54.840 -0.046 0.000 0.760 108 L CB -0.161 41.826 42.059 -0.119 0.000 0.910 108 L HN 0.033 nan 8.230 nan 0.000 0.437 109 K N -0.217 120.171 120.400 -0.019 0.000 2.074 109 K HA -0.229 4.091 4.320 0.000 0.000 0.209 109 K C 2.376 178.972 176.600 -0.006 0.000 1.048 109 K CA 1.173 57.455 56.287 -0.009 0.000 0.926 109 K CB 0.024 32.534 32.500 0.017 0.000 0.713 109 K HN 0.073 nan 8.250 nan 0.000 0.444 110 R N 1.182 121.682 120.500 -0.000 0.000 2.115 110 R HA -0.187 4.153 4.340 0.000 0.000 0.239 110 R C 2.086 178.382 176.300 -0.006 0.000 1.133 110 R CA 2.043 58.143 56.100 0.000 0.000 0.935 110 R CB -0.387 29.915 30.300 0.004 0.000 0.853 110 R HN 0.300 nan 8.270 nan 0.000 0.433 111 K N -0.113 120.281 120.400 -0.011 0.000 1.984 111 K HA -0.036 4.284 4.320 0.000 0.000 0.209 111 K C 2.319 178.909 176.600 -0.016 0.000 1.046 111 K CA 1.486 57.765 56.287 -0.013 0.000 0.934 111 K CB -0.342 32.148 32.500 -0.016 0.000 0.717 111 K HN 0.139 nan 8.250 nan 0.000 0.438 112 I N 1.731 122.287 120.570 -0.023 0.000 2.194 112 I HA -0.321 3.850 4.170 0.000 0.000 0.246 112 I C 2.457 178.564 176.117 -0.017 0.000 1.093 112 I CA 1.370 62.655 61.300 -0.024 0.000 1.355 112 I CB -0.334 37.645 38.000 -0.035 0.000 1.046 112 I HN 0.152 nan 8.210 nan 0.000 0.413 113 K N 1.009 121.401 120.400 -0.013 0.000 2.442 113 K HA -0.094 4.226 4.320 0.000 0.000 0.198 113 K C 1.189 177.785 176.600 -0.007 0.000 1.044 113 K CA 1.014 57.296 56.287 -0.009 0.000 0.948 113 K CB 0.077 32.574 32.500 -0.005 0.000 0.762 113 K HN 0.333 nan 8.250 nan 0.000 0.472 114 R N -0.344 120.151 120.500 -0.008 0.000 2.613 114 R HA 0.150 4.490 4.340 0.000 0.000 0.361 114 R C -0.604 175.691 176.300 -0.008 0.000 1.072 114 R CA -0.126 55.970 56.100 -0.007 0.000 1.089 114 R CB 1.380 31.677 30.300 -0.005 0.000 1.343 114 R HN -0.045 nan 8.270 nan 0.000 0.571 115 T N -1.241 113.308 114.554 -0.009 0.000 2.864 115 T HA 0.332 4.682 4.350 0.000 0.000 0.289 115 T C -0.719 173.976 174.700 -0.009 0.000 1.082 115 T CA -0.623 61.472 62.100 -0.009 0.000 1.009 115 T CB 2.237 71.098 68.868 -0.012 0.000 1.234 115 T HN -0.109 nan 8.240 nan 0.000 0.526 116 S N -0.621 115.074 115.700 -0.008 0.000 2.608 116 S HA 0.546 5.016 4.470 0.000 0.000 0.291 116 S C 1.727 176.322 174.600 -0.009 0.000 1.146 116 S CA -0.056 58.139 58.200 -0.007 0.000 1.043 116 S CB 0.770 63.967 63.200 -0.006 0.000 1.037 116 S HN 0.909 nan 8.310 nan 0.000 0.520 117 G N 3.559 112.354 108.800 -0.008 0.000 2.656 117 G HA2 -0.324 3.636 3.960 0.000 0.000 0.223 117 G HA3 -0.324 3.636 3.960 0.000 0.000 0.223 117 G C 1.328 176.223 174.900 -0.009 0.000 1.130 117 G CA 1.528 46.623 45.100 -0.009 0.000 0.758 117 G HN 0.828 nan 8.290 nan 0.000 0.608 118 K N 0.483 120.878 120.400 -0.008 0.000 2.023 118 K HA -0.271 4.049 4.320 0.000 0.000 0.227 118 K C 2.921 179.516 176.600 -0.009 0.000 1.054 118 K CA 1.870 58.153 56.287 -0.007 0.000 0.977 118 K CB -0.556 31.940 32.500 -0.006 0.000 0.733 118 K HN 0.353 nan 8.250 nan 0.000 0.451 119 A N 1.103 123.917 122.820 -0.010 0.000 1.898 119 A HA -0.066 4.254 4.320 0.000 0.000 0.214 119 A C 2.189 179.763 177.584 -0.016 0.000 1.183 119 A CA 1.009 53.039 52.037 -0.012 0.000 0.622 119 A CB -0.565 18.428 19.000 -0.011 0.000 0.824 119 A HN 0.280 nan 8.150 nan 0.000 0.444 120 I N 0.584 121.143 120.570 -0.017 0.000 2.141 120 I HA -0.414 3.756 4.170 0.000 0.000 0.243 120 I C 2.693 178.795 176.117 -0.025 0.000 1.035 120 I CA 2.229 63.515 61.300 -0.023 0.000 1.302 120 I CB -1.242 36.746 38.000 -0.021 0.000 1.006 120 I HN 0.426 nan 8.210 nan 0.000 0.413 121 T N 0.440 114.982 114.554 -0.020 0.000 2.624 121 T HA -0.278 4.072 4.350 0.000 0.000 0.268 121 T C 1.743 176.431 174.700 -0.021 0.000 1.041 121 T CA 1.787 63.876 62.100 -0.019 0.000 1.159 121 T CB -0.487 68.374 68.868 -0.012 0.000 0.863 121 T HN 0.387 nan 8.240 nan 0.000 0.434 122 K N 0.745 121.135 120.400 -0.018 0.000 2.001 122 K HA -0.087 4.233 4.320 0.000 0.000 0.214 122 K C 2.250 178.836 176.600 -0.024 0.000 1.050 122 K CA 1.304 57.581 56.287 -0.017 0.000 0.934 122 K CB -0.635 31.856 32.500 -0.014 0.000 0.718 122 K HN 0.137 nan 8.250 nan 0.000 0.443 123 L N 1.251 122.457 121.223 -0.028 0.000 1.978 123 L HA -0.232 4.109 4.340 0.000 0.000 0.218 123 L C 2.360 179.199 176.870 -0.051 0.000 1.075 123 L CA 1.614 56.432 54.840 -0.038 0.000 0.767 123 L CB -0.993 41.041 42.059 -0.041 0.000 0.890 123 L HN 0.160 nan 8.230 nan 0.000 0.434 124 L N -0.293 120.895 121.223 -0.057 0.000 2.211 124 L HA -0.252 4.088 4.340 0.000 0.000 0.216 124 L C 1.942 178.779 176.870 -0.055 0.000 1.092 124 L CA 1.470 56.268 54.840 -0.070 0.000 0.767 124 L CB -0.590 41.436 42.059 -0.056 0.000 0.894 124 L HN 0.488 nan 8.230 nan 0.000 0.437 125 S N -1.774 113.905 115.700 -0.036 0.000 2.871 125 S HA 0.068 4.538 4.470 0.000 0.000 0.254 125 S C 0.786 175.372 174.600 -0.023 0.000 1.088 125 S CA 0.163 58.349 58.200 -0.023 0.000 1.166 125 S CB 0.201 63.392 63.200 -0.015 0.000 0.826 125 S HN 0.412 nan 8.310 nan 0.000 0.471 126 E N 1.028 121.207 120.200 -0.035 0.000 2.534 126 E HA 0.116 4.466 4.350 0.000 0.000 0.179 126 E C -0.260 176.316 176.600 -0.039 0.000 0.916 126 E CA -0.106 56.278 56.400 -0.027 0.000 1.354 126 E CB 0.297 29.983 29.700 -0.024 0.000 1.321 126 E HN 0.716 nan 8.360 nan 0.000 0.663 127 K N 1.901 122.253 120.400 -0.080 0.000 2.312 127 K HA 0.236 4.556 4.320 0.000 0.000 0.287 127 K C -0.405 176.184 176.600 -0.018 0.000 1.062 127 K CA -0.518 55.687 56.287 -0.137 0.000 0.934 127 K CB 0.630 32.913 32.500 -0.363 0.000 1.027 127 K HN -0.205 nan 8.250 nan 0.000 0.478 128 K N 2.908 123.364 120.400 0.093 0.000 2.454 128 K HA -0.167 4.153 4.320 0.000 0.000 0.261 128 K C 0.889 177.605 176.600 0.194 0.000 1.053 128 K CA 0.533 56.928 56.287 0.179 0.000 1.159 128 K CB -0.295 32.369 32.500 0.273 0.000 0.786 128 K HN 0.912 nan 8.250 nan 0.000 0.485 129 G N 2.049 110.920 108.800 0.118 0.000 2.413 129 G HA2 -0.139 3.821 3.960 0.000 0.000 0.300 129 G HA3 -0.139 3.821 3.960 0.000 0.000 0.300 129 G C 0.099 175.077 174.900 0.129 0.000 1.370 129 G CA 0.183 45.345 45.100 0.104 0.000 1.110 129 G HN 0.881 nan 8.290 nan 0.000 0.596 130 D N -1.700 118.758 120.400 0.097 0.000 2.957 130 D HA -0.118 4.522 4.640 0.000 0.000 0.219 130 D C 0.640 177.015 176.300 0.125 0.000 1.068 130 D CA 0.912 54.969 54.000 0.095 0.000 0.799 130 D CB -1.627 39.225 40.800 0.087 0.000 1.078 130 D HN 0.469 nan 8.370 nan 0.000 0.443 131 T N -0.715 113.910 114.554 0.118 0.000 2.724 131 T HA -0.006 4.345 4.350 0.000 0.000 0.324 131 T C 1.201 176.013 174.700 0.188 0.000 1.071 131 T CA 0.351 62.542 62.100 0.151 0.000 1.061 131 T CB 0.712 69.646 68.868 0.110 0.000 0.990 131 T HN 0.350 nan 8.240 nan 0.000 0.543 132 W N 1.236 122.559 121.300 0.038 0.000 2.476 132 W HA 0.181 4.841 4.660 0.000 0.000 0.281 132 W C 2.238 178.771 176.519 0.024 0.000 1.230 132 W CA 0.761 58.123 57.345 0.028 0.000 1.287 132 W CB -0.730 28.746 29.460 0.025 0.000 1.108 132 W HN 0.774 nan 8.180 nan 0.000 0.567 133 A N -0.247 122.592 122.820 0.032 0.000 1.978 133 A HA -0.236 4.084 4.320 0.000 0.000 0.220 133 A C 2.126 179.615 177.584 -0.157 0.000 1.170 133 A CA 2.323 54.278 52.037 -0.138 0.000 0.636 133 A CB -1.366 17.634 19.000 -0.000 0.000 0.810 133 A HN 0.313 nan 8.150 nan 0.000 0.448 134 S N -0.575 115.086 115.700 -0.065 0.000 2.371 134 S HA -0.108 4.362 4.470 0.000 0.000 0.224 134 S C 1.894 176.444 174.600 -0.084 0.000 1.029 134 S CA 1.487 59.657 58.200 -0.049 0.000 0.978 134 S CB -0.554 62.650 63.200 0.006 0.000 0.833 134 S HN 0.318 nan 8.310 nan 0.000 0.466 135 V N 2.492 122.350 119.914 -0.094 0.000 2.392 135 V HA -0.177 3.943 4.120 0.000 0.000 0.249 135 V C 2.870 178.856 176.094 -0.180 0.000 1.059 135 V CA 1.836 64.078 62.300 -0.097 0.000 1.051 135 V CB -0.849 30.953 31.823 -0.036 0.000 0.658 135 V HN 0.488 nan 8.190 nan 0.000 0.455 136 Q N 0.670 120.264 119.800 -0.344 0.000 2.016 136 Q HA -0.138 4.202 4.340 0.000 0.000 0.200 136 Q C 2.683 178.573 176.000 -0.183 0.000 0.978 136 Q CA 2.133 57.731 55.803 -0.341 0.000 0.833 136 Q CB -1.110 27.294 28.738 -0.556 0.000 0.895 136 Q HN 0.804 nan 8.270 nan 0.000 0.427 137 S N 1.041 116.648 115.700 -0.155 0.000 2.374 137 S HA -0.204 4.266 4.470 0.000 0.000 0.227 137 S C 1.854 176.424 174.600 -0.051 0.000 1.037 137 S CA 1.513 59.661 58.200 -0.087 0.000 1.024 137 S CB -0.224 62.935 63.200 -0.068 0.000 0.861 137 S HN 0.311 nan 8.310 nan 0.000 0.456 138 K N 1.115 121.485 120.400 -0.050 0.000 2.097 138 K HA 0.061 4.381 4.320 0.000 0.000 0.205 138 K C 2.463 179.064 176.600 0.001 0.000 1.050 138 K CA 1.157 57.432 56.287 -0.020 0.000 0.938 138 K CB -0.129 32.356 32.500 -0.025 0.000 0.718 138 K HN 0.395 nan 8.250 nan 0.000 0.442 139 K N 0.506 120.894 120.400 -0.020 0.000 2.026 139 K HA -0.118 4.202 4.320 0.000 0.000 0.208 139 K C 2.403 179.033 176.600 0.050 0.000 1.048 139 K CA 1.398 57.695 56.287 0.017 0.000 0.929 139 K CB -0.209 32.279 32.500 -0.019 0.000 0.713 139 K HN 0.028 nan 8.250 nan 0.000 0.439 140 S N 1.519 117.220 115.700 0.002 0.000 2.370 140 S HA -0.193 4.277 4.470 0.000 0.000 0.226 140 S C 1.496 176.115 174.600 0.033 0.000 1.033 140 S CA 1.752 59.955 58.200 0.005 0.000 1.011 140 S CB -0.297 62.886 63.200 -0.028 0.000 0.852 140 S HN 0.192 nan 8.310 nan 0.000 0.457 141 D N -0.141 120.284 120.400 0.041 0.000 2.144 141 D HA -0.120 4.520 4.640 0.000 0.000 0.199 141 D C 1.754 178.122 176.300 0.114 0.000 0.984 141 D CA 1.372 55.407 54.000 0.058 0.000 0.834 141 D CB -0.653 40.175 40.800 0.047 0.000 0.955 141 D HN 0.615 nan 8.370 nan 0.000 0.465 142 H N 0.645 119.733 119.070 0.031 0.000 2.457 142 H HA 0.032 4.588 4.556 0.000 0.000 0.294 142 H C 2.115 177.518 175.328 0.125 0.000 1.064 142 H CA 0.783 56.869 56.048 0.063 0.000 1.330 142 H CB -0.292 29.488 29.762 0.031 0.000 1.395 142 H HN 0.064 nan 8.280 nan 0.000 0.541 143 L N 0.015 121.273 121.223 0.059 0.000 1.961 143 L HA -0.194 4.146 4.340 0.000 0.000 0.210 143 L C 2.492 179.347 176.870 -0.026 0.000 1.072 143 L CA 1.950 56.797 54.840 0.011 0.000 0.749 143 L CB -0.389 41.683 42.059 0.022 0.000 0.889 143 L HN 0.259 nan 8.230 nan 0.000 0.432 144 K N 0.019 120.411 120.400 -0.014 0.000 1.985 144 K HA -0.102 4.218 4.320 0.000 0.000 0.210 144 K C 1.805 178.385 176.600 -0.033 0.000 1.047 144 K CA 1.470 57.739 56.287 -0.031 0.000 0.932 144 K CB -0.461 32.031 32.500 -0.014 0.000 0.716 144 K HN 0.259 nan 8.250 nan 0.000 0.439 145 N N 0.556 119.262 118.700 0.009 0.000 2.430 145 N HA -0.128 4.612 4.740 0.000 0.000 0.186 145 N C 0.106 175.656 175.510 0.066 0.000 1.032 145 N CA 0.719 53.791 53.050 0.036 0.000 0.893 145 N CB -0.158 38.371 38.487 0.069 0.000 0.957 145 N HN 0.087 nan 8.380 nan 0.000 0.442 146 F N 1.050 120.921 119.950 -0.132 0.000 2.469 146 F HA 0.557 5.084 4.527 0.000 0.000 0.332 146 F C -0.564 175.165 175.800 -0.119 0.000 1.103 146 F CA -1.096 56.805 58.000 -0.165 0.000 0.979 146 F CB 1.202 39.977 39.000 -0.375 0.000 1.137 146 F HN -0.350 nan 8.300 nan 0.000 0.463 147 V N 3.787 123.086 119.914 -1.025 0.000 3.177 147 V HA 0.900 5.020 4.120 0.000 0.000 0.287 147 V C -0.807 174.945 176.094 -0.570 0.000 1.465 147 V CA -0.313 61.384 62.300 -1.004 0.000 1.020 147 V CB 1.049 32.623 31.823 -0.416 0.000 1.152 147 V HN 1.499 nan 8.190 nan 0.000 0.448 148 A N 2.254 124.846 122.820 -0.380 0.000 2.325 148 A HA 0.542 4.862 4.320 0.000 0.000 0.293 148 A C -0.469 177.126 177.584 0.020 0.000 0.966 148 A CA -0.296 51.718 52.037 -0.039 0.000 0.541 148 A CB -0.044 19.067 19.000 0.185 0.000 1.523 148 A HN 0.864 nan 8.150 nan 0.000 0.597 149 K N 0.000 120.440 120.400 0.067 0.000 2.780 149 K HA 0.000 4.320 4.320 0.000 0.000 0.191 149 K CA 0.000 56.325 56.287 0.063 0.000 0.838 149 K CB 0.000 32.559 32.500 0.098 0.000 1.064 149 K HN 0.000 nan 8.250 nan 0.000 0.543