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 2iyu_1_A DATA FIRST_RESID 2 DATA SEQUENCE APKAVLVGLP GSGKSTIGRR LAKALGVGLL DTDVAIEQRT GRSIADIFAT DATA SEQUENCE DGEQEFRRIE EDVVRAALAD HDGVLSLGGG AVTSPGVRAA LAGHTVVYLE DATA SEQUENCE ISAAEGVRRT GGNTVRPLLA GPDRAEKYRA LMAKRAPLYR RVATMRVDTN DATA SEQUENCE RRNPGAVVRH ILSRLQV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.623 177.584 0.065 0.000 1.274 2 A CA 0.000 52.105 52.037 0.113 0.000 0.836 2 A CB 0.000 19.119 19.000 0.199 0.000 0.831 3 P HA 0.125 nan 4.420 nan 0.000 0.266 3 P C 0.352 177.676 177.300 0.040 0.000 1.195 3 P CA 0.017 63.137 63.100 0.034 0.000 0.768 3 P CB 0.585 32.333 31.700 0.080 0.000 0.838 4 K N 1.690 122.087 120.400 -0.005 0.000 2.057 4 K HA 0.023 4.340 4.320 -0.005 0.000 0.207 4 K C 0.809 177.429 176.600 0.033 0.000 1.049 4 K CA 1.292 57.584 56.287 0.008 0.000 0.931 4 K CB -0.408 32.084 32.500 -0.013 0.000 0.714 4 K HN 0.577 nan 8.250 nan 0.000 0.440 5 A N 0.175 123.021 122.820 0.043 0.000 2.520 5 A HA 0.540 4.857 4.320 -0.005 0.000 0.298 5 A C -1.180 176.440 177.584 0.061 0.000 1.051 5 A CA -0.722 51.347 52.037 0.054 0.000 0.690 5 A CB 1.827 20.854 19.000 0.046 0.000 1.281 5 A HN -0.125 nan 8.150 nan 0.000 0.402 6 V N 3.007 122.957 119.914 0.059 0.000 2.370 6 V HA 0.420 4.537 4.120 -0.005 0.000 0.283 6 V C -0.282 175.839 176.094 0.044 0.000 1.023 6 V CA -0.266 62.059 62.300 0.043 0.000 0.857 6 V CB 1.000 32.835 31.823 0.020 0.000 0.985 6 V HN 0.713 nan 8.190 nan 0.000 0.443 7 L N 6.290 127.533 121.223 0.033 0.000 2.289 7 L HA 0.799 5.136 4.340 -0.005 0.000 0.285 7 L C -0.145 176.723 176.870 -0.004 0.000 1.049 7 L CA -0.662 54.192 54.840 0.023 0.000 0.804 7 L CB 1.599 43.670 42.059 0.020 0.000 1.195 7 L HN 0.608 nan 8.230 nan 0.000 0.428 8 V N -0.260 119.633 119.914 -0.035 0.000 2.962 8 V HA 1.112 5.229 4.120 -0.005 0.000 0.313 8 V C -0.173 175.711 176.094 -0.350 0.000 1.099 8 V CA -0.191 62.002 62.300 -0.178 0.000 0.971 8 V CB 1.690 33.432 31.823 -0.136 0.000 1.028 8 V HN 0.943 nan 8.190 nan 0.000 0.430 9 G N 1.709 110.055 108.800 -0.757 0.000 2.328 9 G HA2 0.435 4.392 3.960 -0.005 0.000 0.299 9 G HA3 0.435 4.392 3.960 -0.005 0.000 0.299 9 G C -1.611 173.074 174.900 -0.358 0.000 1.435 9 G CA -0.920 43.783 45.100 -0.662 0.000 0.865 9 G HN 0.820 nan 8.290 nan 0.000 0.601 10 L N 0.578 121.794 121.223 -0.010 0.000 2.468 10 L HA 0.351 4.688 4.340 -0.005 0.000 0.253 10 L C -1.635 175.310 176.870 0.126 0.000 1.237 10 L CA -1.004 53.921 54.840 0.142 0.000 0.823 10 L CB -0.314 41.835 42.059 0.149 0.000 1.124 10 L HN 0.290 nan 8.230 nan 0.000 0.504 11 P HA 0.189 nan 4.420 nan 0.000 0.265 11 P C 0.617 178.071 177.300 0.258 0.000 1.193 11 P CA 0.800 64.025 63.100 0.208 0.000 0.765 11 P CB 0.553 32.403 31.700 0.250 0.000 0.823 12 G N 2.239 111.120 108.800 0.135 0.000 2.217 12 G HA2 -0.318 3.640 3.960 -0.005 0.000 0.246 12 G HA3 -0.318 3.640 3.960 -0.005 0.000 0.246 12 G C 1.275 176.212 174.900 0.061 0.000 0.990 12 G CA 0.543 45.693 45.100 0.082 0.000 0.627 12 G HN 0.572 nan 8.290 nan 0.000 0.522 13 S N -0.174 115.568 115.700 0.071 0.000 2.423 13 S HA 0.375 4.842 4.470 -0.005 0.000 0.231 13 S C 2.117 176.721 174.600 0.007 0.000 1.014 13 S CA 1.641 59.861 58.200 0.032 0.000 0.965 13 S CB 0.064 63.274 63.200 0.018 0.000 0.785 13 S HN 2.434 nan 8.310 nan 0.000 0.495 14 G N 0.965 109.773 108.800 0.014 0.000 2.157 14 G HA2 -0.154 3.803 3.960 -0.005 0.000 0.118 14 G HA3 -0.154 3.803 3.960 -0.005 0.000 0.118 14 G C 0.514 175.420 174.900 0.009 0.000 1.032 14 G CA 0.092 45.197 45.100 0.009 0.000 0.697 14 G HN 0.418 nan 8.290 nan 0.000 0.495 15 K N 0.419 120.825 120.400 0.010 0.000 2.026 15 K HA -0.049 4.268 4.320 -0.005 0.000 0.208 15 K C 2.607 179.217 176.600 0.016 0.000 1.048 15 K CA 1.748 58.040 56.287 0.009 0.000 0.929 15 K CB -0.186 32.319 32.500 0.007 0.000 0.713 15 K HN 0.325 nan 8.250 nan 0.000 0.439 16 S N 0.423 116.134 115.700 0.018 0.000 2.345 16 S HA -0.112 4.355 4.470 -0.005 0.000 0.220 16 S C 2.106 176.716 174.600 0.017 0.000 1.031 16 S CA 1.730 59.941 58.200 0.019 0.000 0.996 16 S CB -0.355 62.857 63.200 0.020 0.000 0.882 16 S HN 0.338 nan 8.310 nan 0.000 0.445 17 T N 2.771 117.334 114.554 0.014 0.000 2.708 17 T HA 0.026 4.373 4.350 -0.005 0.000 0.266 17 T C 1.736 176.444 174.700 0.013 0.000 1.037 17 T CA 0.981 63.088 62.100 0.012 0.000 1.146 17 T CB -0.258 68.615 68.868 0.008 0.000 0.865 17 T HN 0.205 nan 8.240 nan 0.000 0.435 18 I N 1.457 122.035 120.570 0.013 0.000 2.406 18 I HA 0.031 4.198 4.170 -0.005 0.000 0.249 18 I C 2.905 179.034 176.117 0.021 0.000 1.122 18 I CA 0.962 62.271 61.300 0.015 0.000 1.431 18 I CB -1.957 36.051 38.000 0.013 0.000 1.087 18 I HN 0.291 nan 8.210 nan 0.000 0.424 19 G N 1.219 110.033 108.800 0.022 0.000 2.529 19 G HA2 -0.326 3.631 3.960 -0.005 0.000 0.219 19 G HA3 -0.326 3.631 3.960 -0.005 0.000 0.219 19 G C 1.930 176.848 174.900 0.030 0.000 1.177 19 G CA 1.016 46.133 45.100 0.029 0.000 0.773 19 G HN 0.289 nan 8.290 nan 0.000 0.573 20 R N 0.201 120.716 120.500 0.024 0.000 2.070 20 R HA -0.035 4.302 4.340 -0.005 0.000 0.233 20 R C 2.883 179.196 176.300 0.022 0.000 1.137 20 R CA 1.470 57.583 56.100 0.023 0.000 0.945 20 R CB -0.250 30.061 30.300 0.018 0.000 0.845 20 R HN 0.313 nan 8.270 nan 0.000 0.430 21 R N 0.124 120.636 120.500 0.019 0.000 2.081 21 R HA -0.147 4.190 4.340 -0.005 0.000 0.235 21 R C 2.362 178.674 176.300 0.019 0.000 1.131 21 R CA 1.298 57.409 56.100 0.017 0.000 0.960 21 R CB -0.466 29.843 30.300 0.015 0.000 0.856 21 R HN 0.192 nan 8.270 nan 0.000 0.436 22 L N 0.701 121.937 121.223 0.022 0.000 2.046 22 L HA -0.097 4.241 4.340 -0.005 0.000 0.208 22 L C 2.268 179.151 176.870 0.023 0.000 1.077 22 L CA 1.918 56.772 54.840 0.023 0.000 0.747 22 L CB -0.556 41.520 42.059 0.027 0.000 0.896 22 L HN 0.143 nan 8.230 nan 0.000 0.432 23 A N -0.844 121.993 122.820 0.029 0.000 1.933 23 A HA -0.246 4.072 4.320 -0.005 0.000 0.218 23 A C 2.449 180.047 177.584 0.023 0.000 1.175 23 A CA 1.880 53.936 52.037 0.032 0.000 0.628 23 A CB -0.583 18.446 19.000 0.048 0.000 0.814 23 A HN 0.478 nan 8.150 nan 0.000 0.444 24 K N -0.343 120.069 120.400 0.021 0.000 2.057 24 K HA -0.065 4.252 4.320 -0.005 0.000 0.206 24 K C 2.119 178.726 176.600 0.012 0.000 1.050 24 K CA 1.175 57.472 56.287 0.016 0.000 0.935 24 K CB -0.285 32.224 32.500 0.015 0.000 0.715 24 K HN 0.368 nan 8.250 nan 0.000 0.439 25 A N 0.893 123.721 122.820 0.012 0.000 1.968 25 A HA -0.037 4.280 4.320 -0.005 0.000 0.217 25 A C 1.988 179.576 177.584 0.007 0.000 1.169 25 A CA 0.938 52.980 52.037 0.009 0.000 0.638 25 A CB -0.316 18.691 19.000 0.010 0.000 0.812 25 A HN 0.299 nan 8.150 nan 0.000 0.446 26 L N -1.116 120.111 121.223 0.007 0.000 2.341 26 L HA 0.160 4.498 4.340 -0.005 0.000 0.214 26 L C 1.469 178.339 176.870 0.000 0.000 1.115 26 L CA 0.514 55.355 54.840 0.002 0.000 0.820 26 L CB -0.362 41.697 42.059 0.001 0.000 0.944 26 L HN 0.550 nan 8.230 nan 0.000 0.452 27 G N 1.485 110.288 108.800 0.005 0.000 2.370 27 G HA2 -0.159 3.799 3.960 -0.005 0.000 0.295 27 G HA3 -0.159 3.799 3.960 -0.005 0.000 0.295 27 G C -0.199 174.701 174.900 0.001 0.000 1.045 27 G CA 0.361 45.464 45.100 0.005 0.000 1.199 27 G HN 0.323 nan 8.290 nan 0.000 0.513 28 V N -1.806 118.111 119.914 0.006 0.000 3.130 28 V HA 1.024 5.142 4.120 -0.005 0.000 0.310 28 V C 0.756 176.868 176.094 0.030 0.000 1.158 28 V CA -0.304 61.993 62.300 -0.005 0.000 1.029 28 V CB 1.774 33.575 31.823 -0.035 0.000 1.057 28 V HN 1.527 nan 8.190 nan 0.000 0.436 29 G N 0.807 109.638 108.800 0.051 0.000 2.503 29 G HA2 0.542 4.500 3.960 -0.005 0.000 0.257 29 G HA3 0.542 4.500 3.960 -0.005 0.000 0.257 29 G C -1.032 174.019 174.900 0.252 0.000 1.214 29 G CA -0.388 44.805 45.100 0.155 0.000 0.839 29 G HN 1.185 nan 8.290 nan 0.000 0.559 30 L N 1.579 122.903 121.223 0.169 0.000 2.305 30 L HA 0.687 5.025 4.340 -0.005 0.000 0.284 30 L C -0.780 176.080 176.870 -0.018 0.000 1.013 30 L CA -0.783 54.128 54.840 0.118 0.000 0.819 30 L CB 1.526 43.622 42.059 0.062 0.000 1.227 30 L HN 0.423 nan 8.230 nan 0.000 0.417 31 L N 4.560 125.694 121.223 -0.149 0.000 2.349 31 L HA 0.523 4.860 4.340 -0.005 0.000 0.278 31 L C -1.359 175.429 176.870 -0.137 0.000 0.996 31 L CA -0.518 54.154 54.840 -0.280 0.000 0.825 31 L CB 1.714 43.374 42.059 -0.664 0.000 1.243 31 L HN 0.721 nan 8.230 nan 0.000 0.412 32 D N 1.647 121.999 120.400 -0.080 0.000 2.256 32 D HA 0.204 4.841 4.640 -0.005 0.000 0.240 32 D C 1.233 177.514 176.300 -0.032 0.000 1.062 32 D CA -0.167 53.812 54.000 -0.035 0.000 0.832 32 D CB 1.769 42.565 40.800 -0.006 0.000 1.135 32 D HN 0.630 nan 8.370 nan 0.000 0.484 33 T N 0.626 115.168 114.554 -0.020 0.000 2.867 33 T HA -0.158 4.190 4.350 -0.005 0.000 0.268 33 T C 1.218 175.926 174.700 0.014 0.000 1.057 33 T CA 0.919 63.007 62.100 -0.021 0.000 1.136 33 T CB -0.133 68.720 68.868 -0.025 0.000 0.874 33 T HN 0.282 nan 8.240 nan 0.000 0.466 34 D N 1.296 121.732 120.400 0.061 0.000 2.097 34 D HA -0.052 4.585 4.640 -0.005 0.000 0.195 34 D C 2.331 178.674 176.300 0.073 0.000 0.989 34 D CA 0.954 55.021 54.000 0.111 0.000 0.827 34 D CB -0.551 40.323 40.800 0.122 0.000 0.966 34 D HN 0.341 nan 8.370 nan 0.000 0.456 35 V N 1.239 121.176 119.914 0.038 0.000 2.343 35 V HA -0.228 3.889 4.120 -0.005 0.000 0.247 35 V C 2.509 178.606 176.094 0.006 0.000 1.051 35 V CA 1.764 64.077 62.300 0.022 0.000 1.036 35 V CB -0.940 30.888 31.823 0.009 0.000 0.654 35 V HN 0.187 nan 8.190 nan 0.000 0.451 36 A N 0.027 122.838 122.820 -0.015 0.000 1.940 36 A HA -0.192 4.125 4.320 -0.005 0.000 0.219 36 A C 2.194 179.761 177.584 -0.029 0.000 1.176 36 A CA 2.025 54.042 52.037 -0.034 0.000 0.631 36 A CB -0.589 18.376 19.000 -0.058 0.000 0.814 36 A HN 0.530 nan 8.150 nan 0.000 0.446 37 I N -0.593 119.964 120.570 -0.022 0.000 2.226 37 I HA -0.247 3.920 4.170 -0.005 0.000 0.245 37 I C 2.502 178.624 176.117 0.008 0.000 1.100 37 I CA 1.597 62.878 61.300 -0.031 0.000 1.374 37 I CB -0.352 37.621 38.000 -0.045 0.000 1.057 37 I HN 0.417 nan 8.210 nan 0.000 0.413 38 E N 0.301 120.524 120.200 0.038 0.000 2.107 38 E HA -0.219 4.128 4.350 -0.005 0.000 0.191 38 E C 2.210 178.822 176.600 0.019 0.000 0.982 38 E CA 0.825 57.251 56.400 0.042 0.000 0.809 38 E CB -0.067 29.665 29.700 0.054 0.000 0.756 38 E HN 0.541 nan 8.360 nan 0.000 0.459 39 Q N 0.313 120.119 119.800 0.009 0.000 2.170 39 Q HA -0.137 4.200 4.340 -0.005 0.000 0.203 39 Q C 1.974 177.970 176.000 -0.007 0.000 0.976 39 Q CA 1.015 56.818 55.803 -0.000 0.000 0.858 39 Q CB 0.029 28.763 28.738 -0.007 0.000 0.907 39 Q HN -0.040 nan 8.270 nan 0.000 0.433 40 R N -0.498 119.993 120.500 -0.014 0.000 2.240 40 R HA -0.019 4.318 4.340 -0.005 0.000 0.203 40 R C 1.977 178.267 176.300 -0.017 0.000 1.011 40 R CA 1.467 57.555 56.100 -0.021 0.000 1.007 40 R CB -0.135 30.143 30.300 -0.036 0.000 0.911 40 R HN 0.408 nan 8.270 nan 0.000 0.468 41 T N -5.591 108.958 114.554 -0.009 0.000 2.990 41 T HA 0.243 4.590 4.350 -0.005 0.000 0.249 41 T C 1.501 176.204 174.700 0.005 0.000 1.039 41 T CA 0.360 62.457 62.100 -0.005 0.000 1.036 41 T CB 0.585 69.453 68.868 0.001 0.000 0.994 41 T HN 0.223 nan 8.240 nan 0.000 0.489 42 G N 1.935 110.741 108.800 0.009 0.000 2.168 42 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.263 42 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.263 42 G C 0.095 175.007 174.900 0.020 0.000 0.977 42 G CA 0.233 45.341 45.100 0.012 0.000 0.659 42 G HN 0.707 nan 8.290 nan 0.000 0.533 43 R N 0.020 120.537 120.500 0.028 0.000 2.803 43 R HA 0.620 4.957 4.340 -0.005 0.000 0.276 43 R C 0.467 176.801 176.300 0.056 0.000 0.978 43 R CA -0.020 56.103 56.100 0.038 0.000 0.939 43 R CB 1.670 31.993 30.300 0.039 0.000 1.179 43 R HN 0.414 nan 8.270 nan 0.000 0.472 44 S N 1.487 117.222 115.700 0.058 0.000 2.617 44 S HA 0.177 4.644 4.470 -0.005 0.000 0.269 44 S C 1.554 176.213 174.600 0.098 0.000 1.292 44 S CA -0.778 57.463 58.200 0.068 0.000 1.010 44 S CB 0.673 63.903 63.200 0.050 0.000 0.944 44 S HN 0.462 nan 8.310 nan 0.000 0.536 45 I N 1.465 122.106 120.570 0.117 0.000 2.163 45 I HA -0.181 3.986 4.170 -0.005 0.000 0.243 45 I C 2.874 179.071 176.117 0.134 0.000 1.085 45 I CA 1.953 63.337 61.300 0.141 0.000 1.347 45 I CB -2.286 35.787 38.000 0.120 0.000 1.044 45 I HN 0.891 nan 8.210 nan 0.000 0.408 46 A N 0.368 123.253 122.820 0.108 0.000 1.940 46 A HA -0.284 4.033 4.320 -0.005 0.000 0.219 46 A C 2.130 179.787 177.584 0.122 0.000 1.176 46 A CA 2.211 54.310 52.037 0.103 0.000 0.631 46 A CB -0.846 18.168 19.000 0.024 0.000 0.814 46 A HN 0.432 nan 8.150 nan 0.000 0.446 47 D N -0.216 120.235 120.400 0.086 0.000 2.117 47 D HA -0.118 4.519 4.640 -0.005 0.000 0.197 47 D C 1.689 178.034 176.300 0.075 0.000 0.987 47 D CA 1.405 55.447 54.000 0.070 0.000 0.829 47 D CB -0.213 40.618 40.800 0.052 0.000 0.961 47 D HN 0.512 nan 8.370 nan 0.000 0.460 48 I N -0.591 120.026 120.570 0.079 0.000 2.252 48 I HA -0.208 3.959 4.170 -0.005 0.000 0.245 48 I C 1.819 177.946 176.117 0.016 0.000 1.102 48 I CA 0.510 61.841 61.300 0.052 0.000 1.385 48 I CB -0.289 37.778 38.000 0.111 0.000 1.064 48 I HN -0.008 nan 8.210 nan 0.000 0.414 49 F N 1.187 121.126 119.950 -0.018 0.000 2.046 49 F HA -0.271 4.253 4.527 -0.005 0.000 0.297 49 F C 2.670 178.455 175.800 -0.024 0.000 1.123 49 F CA 1.824 59.787 58.000 -0.060 0.000 1.199 49 F CB -0.973 37.924 39.000 -0.172 0.000 0.972 49 F HN -0.003 nan 8.300 nan 0.000 0.474 50 A N -0.246 122.684 122.820 0.184 0.000 1.883 50 A HA -0.240 4.077 4.320 -0.005 0.000 0.217 50 A C 2.254 179.880 177.584 0.071 0.000 1.186 50 A CA 2.783 54.878 52.037 0.097 0.000 0.624 50 A CB -1.476 17.561 19.000 0.062 0.000 0.822 50 A HN 0.485 nan 8.150 nan 0.000 0.444 51 T N -3.189 111.402 114.554 0.061 0.000 2.770 51 T HA -0.046 4.301 4.350 -0.005 0.000 0.258 51 T C 1.324 176.045 174.700 0.036 0.000 1.039 51 T CA 1.381 63.505 62.100 0.041 0.000 1.143 51 T CB -0.256 68.632 68.868 0.033 0.000 0.866 51 T HN 0.378 nan 8.240 nan 0.000 0.428 52 D N 1.099 121.519 120.400 0.034 0.000 2.392 52 D HA 0.323 4.960 4.640 -0.005 0.000 0.206 52 D C 1.300 177.618 176.300 0.030 0.000 1.046 52 D CA 0.890 54.903 54.000 0.021 0.000 0.865 52 D CB 0.558 41.360 40.800 0.004 0.000 0.969 52 D HN 0.692 nan 8.370 nan 0.000 0.509 53 G N 2.243 111.078 108.800 0.057 0.000 2.828 53 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.463 53 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.463 53 G C 0.786 175.730 174.900 0.073 0.000 1.394 53 G CA 0.183 45.343 45.100 0.099 0.000 0.862 53 G HN 0.256 nan 8.290 nan 0.000 0.540 54 E N -0.713 119.585 120.200 0.163 0.000 2.046 54 E HA -0.148 4.200 4.350 -0.005 0.000 0.190 54 E C 2.184 178.848 176.600 0.107 0.000 0.982 54 E CA 1.664 58.189 56.400 0.207 0.000 0.800 54 E CB -0.221 29.669 29.700 0.317 0.000 0.756 54 E HN 0.449 nan 8.360 nan 0.000 0.449 55 Q N 0.641 120.485 119.800 0.074 0.000 2.135 55 Q HA -0.202 4.136 4.340 -0.005 0.000 0.204 55 Q C 1.909 177.910 176.000 0.000 0.000 0.981 55 Q CA 2.008 57.834 55.803 0.037 0.000 0.856 55 Q CB -0.083 28.672 28.738 0.027 0.000 0.902 55 Q HN 0.339 nan 8.270 nan 0.000 0.425 56 E N -0.801 119.394 120.200 -0.007 0.000 2.046 56 E HA -0.144 4.204 4.350 -0.005 0.000 0.190 56 E C 1.508 178.059 176.600 -0.082 0.000 0.982 56 E CA 0.960 57.337 56.400 -0.038 0.000 0.800 56 E CB -0.471 29.214 29.700 -0.025 0.000 0.756 56 E HN 0.386 nan 8.360 nan 0.000 0.449 57 F N 1.264 121.055 119.950 -0.265 0.000 2.091 57 F HA -0.224 4.300 4.527 -0.004 0.000 0.299 57 F C 2.054 177.711 175.800 -0.237 0.000 1.103 57 F CA 1.714 59.481 58.000 -0.388 0.000 1.228 57 F CB -0.070 38.371 39.000 -0.931 0.000 0.984 57 F HN -0.032 nan 8.300 nan 0.000 0.477 58 R N 0.399 120.838 120.500 -0.100 0.000 2.096 58 R HA -0.156 4.181 4.340 -0.005 0.000 0.235 58 R C 2.436 178.636 176.300 -0.166 0.000 1.127 58 R CA 1.413 57.455 56.100 -0.098 0.000 0.968 58 R CB -1.042 29.278 30.300 0.032 0.000 0.861 58 R HN 0.376 nan 8.270 nan 0.000 0.440 59 R N 0.675 121.093 120.500 -0.136 0.000 2.070 59 R HA -0.066 4.271 4.340 -0.005 0.000 0.233 59 R C 2.383 178.581 176.300 -0.169 0.000 1.137 59 R CA 1.407 57.435 56.100 -0.119 0.000 0.945 59 R CB -0.326 29.925 30.300 -0.082 0.000 0.845 59 R HN 0.147 nan 8.270 nan 0.000 0.430 60 I N 0.825 121.256 120.570 -0.233 0.000 2.127 60 I HA -0.309 3.858 4.170 -0.005 0.000 0.241 60 I C 2.646 178.569 176.117 -0.323 0.000 1.075 60 I CA 1.754 62.895 61.300 -0.265 0.000 1.334 60 I CB -0.446 37.365 38.000 -0.316 0.000 1.040 60 I HN 0.420 nan 8.210 nan 0.000 0.405 61 E N 1.117 121.015 120.200 -0.504 0.000 2.070 61 E HA -0.336 4.012 4.350 -0.005 0.000 0.197 61 E C 2.100 178.568 176.600 -0.219 0.000 1.004 61 E CA 1.873 58.014 56.400 -0.432 0.000 0.805 61 E CB -0.133 29.231 29.700 -0.559 0.000 0.744 61 E HN 0.512 nan 8.360 nan 0.000 0.451 62 E N -0.021 120.075 120.200 -0.173 0.000 2.153 62 E HA -0.212 4.136 4.350 -0.005 0.000 0.194 62 E C 1.434 177.979 176.600 -0.092 0.000 0.988 62 E CA 1.473 57.810 56.400 -0.104 0.000 0.811 62 E CB 0.053 29.706 29.700 -0.078 0.000 0.746 62 E HN 0.313 nan 8.360 nan 0.000 0.466 63 D N 0.089 120.426 120.400 -0.106 0.000 2.149 63 D HA -0.115 4.522 4.640 -0.005 0.000 0.201 63 D C 2.083 178.334 176.300 -0.081 0.000 0.972 63 D CA 0.800 54.751 54.000 -0.082 0.000 0.835 63 D CB -0.118 40.634 40.800 -0.080 0.000 0.966 63 D HN 0.122 nan 8.370 nan 0.000 0.476 64 V N 1.008 120.859 119.914 -0.106 0.000 2.295 64 V HA -0.211 3.906 4.120 -0.005 0.000 0.246 64 V C 2.692 178.738 176.094 -0.080 0.000 1.049 64 V CA 1.061 63.304 62.300 -0.094 0.000 1.024 64 V CB -0.415 31.339 31.823 -0.115 0.000 0.648 64 V HN 0.044 nan 8.190 nan 0.000 0.447 65 V N -0.129 119.735 119.914 -0.084 0.000 2.261 65 V HA -0.288 3.829 4.120 -0.005 0.000 0.246 65 V C 2.571 178.625 176.094 -0.066 0.000 1.047 65 V CA 2.261 64.518 62.300 -0.072 0.000 1.015 65 V CB -0.800 30.984 31.823 -0.065 0.000 0.642 65 V HN 0.468 nan 8.190 nan 0.000 0.446 66 R N 0.072 120.539 120.500 -0.054 0.000 2.091 66 R HA -0.173 4.164 4.340 -0.005 0.000 0.238 66 R C 2.420 178.705 176.300 -0.024 0.000 1.136 66 R CA 1.585 57.665 56.100 -0.034 0.000 0.959 66 R CB -0.648 29.638 30.300 -0.023 0.000 0.856 66 R HN 0.559 nan 8.270 nan 0.000 0.437 67 A N 1.165 123.967 122.820 -0.030 0.000 1.877 67 A HA -0.093 4.224 4.320 -0.005 0.000 0.216 67 A C 2.385 179.964 177.584 -0.008 0.000 1.186 67 A CA 1.621 53.647 52.037 -0.017 0.000 0.620 67 A CB -0.673 18.311 19.000 -0.026 0.000 0.822 67 A HN 0.400 nan 8.150 nan 0.000 0.443 68 A N -0.213 122.591 122.820 -0.026 0.000 1.902 68 A HA -0.052 4.266 4.320 -0.005 0.000 0.217 68 A C 2.153 179.745 177.584 0.013 0.000 1.181 68 A CA 1.511 53.543 52.037 -0.009 0.000 0.623 68 A CB -0.650 18.316 19.000 -0.058 0.000 0.818 68 A HN 0.476 nan 8.150 nan 0.000 0.443 69 L N -0.891 120.299 121.223 -0.055 0.000 2.083 69 L HA -0.208 4.129 4.340 -0.005 0.000 0.209 69 L C 3.019 179.918 176.870 0.050 0.000 1.083 69 L CA 1.123 55.890 54.840 -0.123 0.000 0.752 69 L CB -0.463 41.407 42.059 -0.316 0.000 0.899 69 L HN 0.446 nan 8.230 nan 0.000 0.433 70 A N -0.757 122.097 122.820 0.057 0.000 1.930 70 A HA -0.140 4.177 4.320 -0.005 0.000 0.215 70 A C 1.826 179.452 177.584 0.070 0.000 1.176 70 A CA 1.586 53.670 52.037 0.078 0.000 0.632 70 A CB -0.180 18.850 19.000 0.051 0.000 0.819 70 A HN 0.326 nan 8.150 nan 0.000 0.445 71 D N -2.094 118.346 120.400 0.067 0.000 2.380 71 D HA 0.105 4.742 4.640 -0.005 0.000 0.212 71 D C 0.138 176.504 176.300 0.111 0.000 1.021 71 D CA 0.351 54.393 54.000 0.071 0.000 0.884 71 D CB -0.114 40.718 40.800 0.053 0.000 1.001 71 D HN 0.514 nan 8.370 nan 0.000 0.506 72 H N 0.864 119.938 119.070 0.006 0.000 2.502 72 H HA 0.200 4.754 4.556 -0.003 0.000 0.327 72 H C -0.109 175.229 175.328 0.016 0.000 1.099 72 H CA 0.069 56.120 56.048 0.005 0.000 1.323 72 H CB 1.061 30.819 29.762 -0.007 0.000 1.450 72 H HN -0.321 nan 8.280 nan 0.000 0.502 73 D N 2.274 122.396 120.400 -0.462 0.000 2.398 73 D HA 0.166 4.804 4.640 -0.005 0.000 0.210 73 D C 1.180 177.237 176.300 -0.405 0.000 1.094 73 D CA 0.499 54.316 54.000 -0.305 0.000 0.839 73 D CB 0.746 41.451 40.800 -0.158 0.000 0.963 73 D HN 0.714 nan 8.370 nan 0.000 0.506 74 G N -0.212 108.054 108.800 -0.891 0.000 2.882 74 G HA2 0.401 4.358 3.960 -0.005 0.000 0.164 74 G HA3 0.401 4.358 3.960 -0.005 0.000 0.164 74 G C -0.322 174.508 174.900 -0.117 0.000 1.429 74 G CA -0.264 44.578 45.100 -0.430 0.000 1.059 74 G HN -0.018 nan 8.290 nan 0.000 0.581 75 V N 0.538 120.518 119.914 0.110 0.000 2.509 75 V HA 0.474 4.592 4.120 -0.005 0.000 0.284 75 V C -0.459 175.787 176.094 0.252 0.000 1.047 75 V CA -0.391 61.999 62.300 0.150 0.000 0.952 75 V CB 1.194 33.076 31.823 0.098 0.000 0.988 75 V HN 0.468 nan 8.190 nan 0.000 0.469 76 L N 4.374 125.696 121.223 0.165 0.000 2.356 76 L HA 0.633 4.970 4.340 -0.005 0.000 0.277 76 L C -0.041 176.852 176.870 0.037 0.000 0.996 76 L CA 0.325 55.218 54.840 0.088 0.000 0.822 76 L CB 2.037 44.149 42.059 0.089 0.000 1.256 76 L HN 0.641 nan 8.230 nan 0.000 0.413 77 S N 4.859 120.566 115.700 0.012 0.000 2.422 77 S HA 0.618 5.085 4.470 -0.005 0.000 0.308 77 S C -0.651 173.955 174.600 0.010 0.000 1.097 77 S CA -0.527 57.681 58.200 0.013 0.000 1.099 77 S CB 0.312 63.520 63.200 0.013 0.000 0.976 77 S HN 0.545 nan 8.310 nan 0.000 0.471 78 L N 4.974 126.208 121.223 0.017 0.000 2.292 78 L HA 0.507 4.844 4.340 -0.005 0.000 0.284 78 L C 1.232 178.140 176.870 0.063 0.000 1.065 78 L CA 0.289 55.149 54.840 0.033 0.000 0.806 78 L CB 0.783 42.868 42.059 0.043 0.000 1.175 78 L HN 0.816 nan 8.230 nan 0.000 0.431 79 G N 2.550 111.400 108.800 0.083 0.000 2.368 79 G HA2 0.158 4.116 3.960 -0.005 0.000 0.233 79 G HA3 0.158 4.116 3.960 -0.005 0.000 0.233 79 G C 1.061 176.049 174.900 0.146 0.000 1.267 79 G CA 0.144 45.320 45.100 0.127 0.000 0.873 79 G HN 0.974 nan 8.290 nan 0.000 0.539 80 G N 1.378 110.268 108.800 0.151 0.000 2.469 80 G HA2 -0.049 3.909 3.960 -0.005 0.000 0.220 80 G HA3 -0.049 3.909 3.960 -0.005 0.000 0.220 80 G C 1.531 176.547 174.900 0.194 0.000 1.136 80 G CA 1.321 46.536 45.100 0.192 0.000 0.759 80 G HN 1.060 nan 8.290 nan 0.000 0.562 81 G N -0.060 108.836 108.800 0.159 0.000 3.088 81 G HA2 0.350 4.307 3.960 -0.005 0.000 0.217 81 G HA3 0.350 4.307 3.960 -0.005 0.000 0.217 81 G C 1.731 176.700 174.900 0.116 0.000 1.159 81 G CA 1.092 46.267 45.100 0.125 0.000 0.760 81 G HN 0.547 nan 8.290 nan 0.000 0.550 82 A N 1.055 123.951 122.820 0.127 0.000 1.940 82 A HA -0.056 4.262 4.320 -0.005 0.000 0.219 82 A C 2.577 180.187 177.584 0.044 0.000 1.176 82 A CA 2.179 54.266 52.037 0.082 0.000 0.631 82 A CB -0.706 18.335 19.000 0.068 0.000 0.814 82 A HN 0.884 nan 8.150 nan 0.000 0.446 83 V N -1.548 118.390 119.914 0.039 0.000 3.078 83 V HA -0.128 3.989 4.120 -0.005 0.000 0.265 83 V C 2.216 178.277 176.094 -0.055 0.000 1.122 83 V CA 2.139 64.429 62.300 -0.015 0.000 1.141 83 V CB -2.086 29.706 31.823 -0.052 0.000 0.735 83 V HN 0.700 nan 8.190 nan 0.000 0.498 84 T N -2.300 112.230 114.554 -0.040 0.000 3.007 84 T HA -0.016 4.331 4.350 -0.005 0.000 0.270 84 T C 1.059 175.751 174.700 -0.014 0.000 1.107 84 T CA 1.092 63.171 62.100 -0.035 0.000 1.118 84 T CB -0.534 68.327 68.868 -0.011 0.000 0.889 84 T HN 0.474 nan 8.240 nan 0.000 0.506 85 S N 3.244 118.941 115.700 -0.004 0.000 2.430 85 S HA 0.351 4.818 4.470 -0.005 0.000 0.289 85 S C -1.646 172.947 174.600 -0.011 0.000 1.143 85 S CA -1.309 56.888 58.200 -0.004 0.000 1.067 85 S CB 1.586 64.783 63.200 -0.006 0.000 0.964 85 S HN 0.227 nan 8.310 nan 0.000 0.485 86 P HA -0.070 nan 4.420 nan 0.000 0.216 86 P C 1.650 178.945 177.300 -0.007 0.000 1.150 86 P CA 0.820 63.913 63.100 -0.012 0.000 0.837 86 P CB -0.020 31.674 31.700 -0.011 0.000 0.786 87 G N -0.195 108.599 108.800 -0.009 0.000 2.442 87 G HA2 -0.245 3.713 3.960 -0.005 0.000 0.219 87 G HA3 -0.245 3.713 3.960 -0.005 0.000 0.219 87 G C 1.635 176.532 174.900 -0.006 0.000 1.141 87 G CA 0.723 45.818 45.100 -0.008 0.000 0.763 87 G HN 0.180 nan 8.290 nan 0.000 0.554 88 V N 0.582 120.491 119.914 -0.010 0.000 2.358 88 V HA -0.146 3.972 4.120 -0.005 0.000 0.246 88 V C 2.920 179.017 176.094 0.005 0.000 1.047 88 V CA 1.870 64.165 62.300 -0.007 0.000 1.035 88 V CB -0.424 31.394 31.823 -0.008 0.000 0.658 88 V HN 0.333 nan 8.190 nan 0.000 0.452 89 R N 0.042 120.544 120.500 0.003 0.000 2.120 89 R HA -0.121 4.216 4.340 -0.005 0.000 0.234 89 R C 2.375 178.688 176.300 0.022 0.000 1.123 89 R CA 1.419 57.524 56.100 0.009 0.000 0.975 89 R CB -0.519 29.778 30.300 -0.006 0.000 0.866 89 R HN 0.553 nan 8.270 nan 0.000 0.446 90 A N 1.303 124.134 122.820 0.018 0.000 1.873 90 A HA -0.037 4.280 4.320 -0.005 0.000 0.215 90 A C 2.379 179.990 177.584 0.046 0.000 1.186 90 A CA 1.474 53.526 52.037 0.025 0.000 0.616 90 A CB -0.575 18.434 19.000 0.015 0.000 0.823 90 A HN 0.357 nan 8.150 nan 0.000 0.442 91 A N -0.400 122.448 122.820 0.045 0.000 1.972 91 A HA 0.004 4.321 4.320 -0.005 0.000 0.219 91 A C 2.113 179.783 177.584 0.143 0.000 1.169 91 A CA 1.372 53.452 52.037 0.072 0.000 0.635 91 A CB -0.588 18.430 19.000 0.031 0.000 0.810 91 A HN 0.464 nan 8.150 nan 0.000 0.446 92 L N -0.370 120.916 121.223 0.106 0.000 2.131 92 L HA -0.064 4.274 4.340 -0.005 0.000 0.210 92 L C 1.723 178.747 176.870 0.256 0.000 1.092 92 L CA 0.242 55.180 54.840 0.164 0.000 0.759 92 L CB -0.637 41.469 42.059 0.078 0.000 0.903 92 L HN 0.399 nan 8.230 nan 0.000 0.435 93 A N 0.207 123.112 122.820 0.141 0.000 2.566 93 A HA 0.326 4.643 4.320 -0.005 0.000 0.245 93 A C 1.358 178.959 177.584 0.029 0.000 1.056 93 A CA 0.798 52.882 52.037 0.078 0.000 0.757 93 A CB -0.416 18.609 19.000 0.042 0.000 0.979 93 A HN 0.606 nan 8.150 nan 0.000 0.508 94 G N 1.714 110.507 108.800 -0.011 0.000 2.195 94 G HA2 -0.166 3.792 3.960 -0.005 0.000 0.224 94 G HA3 -0.166 3.792 3.960 -0.005 0.000 0.224 94 G C 0.274 175.061 174.900 -0.188 0.000 0.990 94 G CA 0.300 45.334 45.100 -0.111 0.000 0.639 94 G HN 0.981 nan 8.290 nan 0.000 0.514 95 H N 0.479 119.560 119.070 0.018 0.000 2.499 95 H HA 0.515 5.070 4.556 -0.002 0.000 0.352 95 H C -0.053 175.289 175.328 0.024 0.000 1.237 95 H CA 0.605 56.666 56.048 0.021 0.000 1.343 95 H CB 1.023 30.800 29.762 0.025 0.000 1.578 95 H HN 0.081 nan 8.280 nan 0.000 0.577 96 T N 2.359 117.009 114.554 0.160 0.000 2.727 96 T HA 0.270 4.617 4.350 -0.005 0.000 0.298 96 T C -0.050 174.714 174.700 0.106 0.000 0.942 96 T CA -0.494 61.666 62.100 0.101 0.000 0.997 96 T CB -0.170 68.741 68.868 0.072 0.000 0.917 96 T HN 0.171 nan 8.240 nan 0.000 0.487 97 V N 4.988 124.960 119.914 0.098 0.000 2.409 97 V HA 0.340 4.458 4.120 -0.005 0.000 0.290 97 V C -0.094 176.061 176.094 0.101 0.000 1.017 97 V CA -0.844 61.512 62.300 0.094 0.000 0.841 97 V CB 1.680 33.561 31.823 0.097 0.000 1.003 97 V HN 0.639 nan 8.190 nan 0.000 0.426 98 V N 5.573 125.543 119.914 0.093 0.000 2.370 98 V HA 0.328 4.445 4.120 -0.005 0.000 0.279 98 V C -0.646 175.530 176.094 0.137 0.000 1.029 98 V CA -0.680 61.681 62.300 0.101 0.000 0.870 98 V CB 1.378 33.244 31.823 0.072 0.000 0.984 98 V HN 0.759 nan 8.190 nan 0.000 0.451 99 Y N 6.405 126.704 120.300 -0.001 0.000 2.385 99 Y HA 0.514 5.060 4.550 -0.006 0.000 0.341 99 Y C -0.232 175.638 175.900 -0.049 0.000 0.965 99 Y CA -1.683 56.388 58.100 -0.048 0.000 1.180 99 Y CB 0.902 39.365 38.460 0.006 0.000 1.139 99 Y HN 0.541 nan 8.280 nan 0.000 0.502 100 L N 7.277 128.501 121.223 0.001 0.000 2.454 100 L HA 0.197 4.534 4.340 -0.005 0.000 0.284 100 L C 0.288 176.993 176.870 -0.274 0.000 1.139 100 L CA 0.085 54.850 54.840 -0.124 0.000 0.911 100 L CB -0.065 41.966 42.059 -0.047 0.000 1.262 100 L HN 0.587 nan 8.230 nan 0.000 0.453 101 E N 3.093 122.999 120.200 -0.491 0.000 2.354 101 E HA 0.427 4.775 4.350 -0.005 0.000 0.269 101 E C -0.683 175.821 176.600 -0.160 0.000 1.036 101 E CA -0.264 55.861 56.400 -0.458 0.000 0.876 101 E CB 2.049 31.463 29.700 -0.476 0.000 1.009 101 E HN 0.312 nan 8.360 nan 0.000 0.416 102 I N 0.786 121.327 120.570 -0.048 0.000 2.918 102 I HA 0.119 4.286 4.170 -0.005 0.000 0.301 102 I C -0.851 175.309 176.117 0.073 0.000 1.312 102 I CA -0.347 60.965 61.300 0.021 0.000 1.007 102 I CB 2.137 40.180 38.000 0.071 0.000 1.281 102 I HN 0.576 nan 8.210 nan 0.000 0.440 103 S N 4.979 120.715 115.700 0.060 0.000 2.632 103 S HA 0.690 5.157 4.470 -0.005 0.000 0.271 103 S C 1.160 175.842 174.600 0.136 0.000 1.260 103 S CA -0.059 58.189 58.200 0.081 0.000 1.010 103 S CB 1.476 64.698 63.200 0.037 0.000 0.965 103 S HN 0.983 nan 8.310 nan 0.000 0.534 104 A N 1.895 124.818 122.820 0.172 0.000 1.917 104 A HA 0.046 4.363 4.320 -0.005 0.000 0.219 104 A C 2.393 179.990 177.584 0.021 0.000 1.182 104 A CA 2.072 54.249 52.037 0.233 0.000 0.633 104 A CB -1.759 17.369 19.000 0.214 0.000 0.819 104 A HN 1.361 nan 8.150 nan 0.000 0.448 105 A N -0.411 122.414 122.820 0.007 0.000 1.859 105 A HA -0.244 4.073 4.320 -0.005 0.000 0.217 105 A C 2.021 179.555 177.584 -0.082 0.000 1.198 105 A CA 2.298 54.312 52.037 -0.040 0.000 0.629 105 A CB -0.653 18.337 19.000 -0.016 0.000 0.830 105 A HN 0.590 nan 8.150 nan 0.000 0.446 106 E N -0.652 119.514 120.200 -0.056 0.000 2.072 106 E HA -0.004 4.343 4.350 -0.005 0.000 0.191 106 E C 2.036 178.566 176.600 -0.117 0.000 0.985 106 E CA 1.259 57.620 56.400 -0.065 0.000 0.801 106 E CB -0.630 29.052 29.700 -0.030 0.000 0.750 106 E HN 0.468 nan 8.360 nan 0.000 0.452 107 G N 0.211 108.927 108.800 -0.140 0.000 2.491 107 G HA2 -0.304 3.654 3.960 -0.005 0.000 0.218 107 G HA3 -0.304 3.654 3.960 -0.005 0.000 0.218 107 G C 1.704 176.211 174.900 -0.656 0.000 1.180 107 G CA 1.275 46.183 45.100 -0.320 0.000 0.774 107 G HN 0.262 nan 8.290 nan 0.000 0.562 108 V N 0.891 120.358 119.914 -0.746 0.000 2.343 108 V HA -0.189 3.928 4.120 -0.005 0.000 0.247 108 V C 2.816 178.749 176.094 -0.269 0.000 1.051 108 V CA 2.254 64.234 62.300 -0.534 0.000 1.036 108 V CB -0.515 31.105 31.823 -0.339 0.000 0.654 108 V HN 0.454 nan 8.190 nan 0.000 0.451 109 R N 0.170 120.555 120.500 -0.192 0.000 2.083 109 R HA -0.188 4.150 4.340 -0.005 0.000 0.237 109 R C 2.465 178.707 176.300 -0.096 0.000 1.137 109 R CA 1.858 57.889 56.100 -0.114 0.000 0.951 109 R CB -0.206 30.044 30.300 -0.084 0.000 0.851 109 R HN 0.431 nan 8.270 nan 0.000 0.434 110 R N -0.557 119.881 120.500 -0.103 0.000 2.189 110 R HA -0.034 4.303 4.340 -0.005 0.000 0.218 110 R C 1.678 177.947 176.300 -0.052 0.000 1.074 110 R CA 1.585 57.648 56.100 -0.062 0.000 0.991 110 R CB 0.080 30.354 30.300 -0.043 0.000 0.883 110 R HN 0.407 nan 8.270 nan 0.000 0.457 111 T N -3.888 110.617 114.554 -0.082 0.000 3.105 111 T HA 0.134 4.481 4.350 -0.005 0.000 0.253 111 T C 1.423 176.093 174.700 -0.050 0.000 1.047 111 T CA 0.186 62.258 62.100 -0.046 0.000 0.944 111 T CB 1.059 69.913 68.868 -0.023 0.000 1.016 111 T HN 0.187 nan 8.240 nan 0.000 0.544 112 G N 0.429 109.190 108.800 -0.065 0.000 3.042 112 G HA2 0.521 4.478 3.960 -0.005 0.000 0.212 112 G HA3 0.521 4.478 3.960 -0.005 0.000 0.212 112 G C 0.932 175.811 174.900 -0.034 0.000 1.166 112 G CA -0.003 45.065 45.100 -0.053 0.000 0.767 112 G HN 0.984 nan 8.290 nan 0.000 0.546 113 G N 0.563 109.346 108.800 -0.028 0.000 2.693 113 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.226 113 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.226 113 G C 0.188 175.077 174.900 -0.019 0.000 1.354 113 G CA -0.123 44.966 45.100 -0.019 0.000 0.873 113 G HN 0.207 nan 8.290 nan 0.000 0.562 114 N N 0.558 119.249 118.700 -0.015 0.000 2.279 114 N HA 0.185 4.923 4.740 -0.005 0.000 0.226 114 N C 0.720 176.221 175.510 -0.014 0.000 1.126 114 N CA 0.912 53.954 53.050 -0.014 0.000 0.846 114 N CB 0.706 39.186 38.487 -0.010 0.000 1.050 114 N HN 0.805 nan 8.380 nan 0.000 0.502 115 T N -0.623 113.921 114.554 -0.015 0.000 2.869 115 T HA 0.225 4.572 4.350 -0.005 0.000 0.295 115 T C 1.491 176.181 174.700 -0.016 0.000 0.987 115 T CA -0.422 61.669 62.100 -0.014 0.000 1.109 115 T CB 1.182 70.041 68.868 -0.014 0.000 0.932 115 T HN -0.158 nan 8.240 nan 0.000 0.518 116 V N 4.841 124.746 119.914 -0.014 0.000 2.788 116 V HA 0.199 4.316 4.120 -0.005 0.000 0.251 116 V C 1.446 177.531 176.094 -0.015 0.000 1.068 116 V CA 0.964 63.256 62.300 -0.014 0.000 1.090 116 V CB -0.345 31.471 31.823 -0.011 0.000 0.710 116 V HN 0.718 nan 8.190 nan 0.000 0.467 117 R N 0.856 121.347 120.500 -0.014 0.000 2.396 117 R HA 0.290 4.627 4.340 -0.005 0.000 0.292 117 R C -2.068 174.222 176.300 -0.016 0.000 1.240 117 R CA -1.487 54.605 56.100 -0.014 0.000 1.270 117 R CB 0.911 31.204 30.300 -0.011 0.000 1.108 117 R HN 0.292 nan 8.270 nan 0.000 0.573 118 P HA -0.021 nan 4.420 nan 0.000 0.222 118 P C 1.098 178.387 177.300 -0.019 0.000 1.153 118 P CA 0.620 63.707 63.100 -0.022 0.000 0.798 118 P CB 0.308 31.989 31.700 -0.031 0.000 0.796 119 L N -1.229 119.984 121.223 -0.016 0.000 2.217 119 L HA -0.063 4.275 4.340 -0.005 0.000 0.211 119 L C 2.343 179.207 176.870 -0.010 0.000 1.107 119 L CA 0.908 55.740 54.840 -0.013 0.000 0.783 119 L CB -1.018 41.035 42.059 -0.011 0.000 0.919 119 L HN -0.107 nan 8.230 nan 0.000 0.442 120 L N -0.130 121.088 121.223 -0.010 0.000 2.275 120 L HA -0.118 4.219 4.340 -0.005 0.000 0.215 120 L C 2.685 179.551 176.870 -0.007 0.000 1.119 120 L CA 0.764 55.599 54.840 -0.008 0.000 0.790 120 L CB -0.767 41.288 42.059 -0.008 0.000 0.919 120 L HN 0.285 nan 8.230 nan 0.000 0.443 121 A N -0.007 122.808 122.820 -0.009 0.000 2.119 121 A HA 0.335 4.652 4.320 -0.005 0.000 0.217 121 A C 1.229 178.809 177.584 -0.006 0.000 1.153 121 A CA 0.926 52.958 52.037 -0.008 0.000 0.692 121 A CB -0.291 18.703 19.000 -0.009 0.000 0.799 121 A HN 0.486 nan 8.150 nan 0.000 0.458 122 G N -1.509 107.288 108.800 -0.005 0.000 2.576 122 G HA2 0.073 4.031 3.960 -0.005 0.000 0.686 122 G HA3 0.073 4.031 3.960 -0.005 0.000 0.686 122 G C -1.709 173.189 174.900 -0.002 0.000 1.242 122 G CA -0.214 44.884 45.100 -0.003 0.000 0.819 122 G HN 0.084 nan 8.290 nan 0.000 0.655 123 P HA 0.113 nan 4.420 nan 0.000 0.241 123 P C 0.856 178.162 177.300 0.010 0.000 1.191 123 P CA 0.902 64.004 63.100 0.004 0.000 0.771 123 P CB 0.242 31.945 31.700 0.005 0.000 0.929 124 D N 0.637 121.042 120.400 0.008 0.000 2.116 124 D HA -0.180 4.458 4.640 -0.005 0.000 0.193 124 D C 2.087 178.400 176.300 0.021 0.000 0.998 124 D CA 1.100 55.106 54.000 0.011 0.000 0.836 124 D CB -0.426 40.377 40.800 0.005 0.000 0.951 124 D HN 0.188 nan 8.370 nan 0.000 0.449 125 R N 0.384 120.896 120.500 0.020 0.000 2.096 125 R HA -0.061 4.276 4.340 -0.005 0.000 0.235 125 R C 2.032 178.372 176.300 0.067 0.000 1.127 125 R CA 1.371 57.492 56.100 0.035 0.000 0.968 125 R CB -0.098 30.214 30.300 0.020 0.000 0.861 125 R HN 0.123 nan 8.270 nan 0.000 0.440 126 A N 0.403 123.251 122.820 0.046 0.000 1.968 126 A HA -0.156 4.161 4.320 -0.005 0.000 0.217 126 A C 1.912 179.557 177.584 0.102 0.000 1.169 126 A CA 1.450 53.524 52.037 0.063 0.000 0.638 126 A CB -0.329 18.677 19.000 0.011 0.000 0.812 126 A HN 0.460 nan 8.150 nan 0.000 0.446 127 E N 0.447 120.687 120.200 0.066 0.000 2.047 127 E HA -0.161 4.186 4.350 -0.005 0.000 0.191 127 E C 1.913 178.550 176.600 0.062 0.000 0.987 127 E CA 1.458 57.892 56.400 0.056 0.000 0.799 127 E CB -0.084 29.635 29.700 0.031 0.000 0.752 127 E HN 0.372 nan 8.360 nan 0.000 0.449 128 K N -0.396 120.040 120.400 0.060 0.000 2.097 128 K HA -0.186 4.131 4.320 -0.005 0.000 0.206 128 K C 2.171 178.810 176.600 0.064 0.000 1.049 128 K CA 1.292 57.606 56.287 0.045 0.000 0.933 128 K CB -0.499 32.022 32.500 0.036 0.000 0.717 128 K HN 0.329 nan 8.250 nan 0.000 0.442 129 Y N 1.791 122.092 120.300 0.002 0.000 2.220 129 Y HA -0.154 4.393 4.550 -0.005 0.000 0.291 129 Y C 2.369 178.281 175.900 0.019 0.000 1.129 129 Y CA 1.421 59.528 58.100 0.012 0.000 1.161 129 Y CB 0.045 38.513 38.460 0.014 0.000 0.997 129 Y HN -0.054 nan 8.280 nan 0.000 0.522 130 R N -0.149 120.467 120.500 0.192 0.000 2.105 130 R HA -0.181 4.156 4.340 -0.005 0.000 0.239 130 R C 2.487 178.794 176.300 0.012 0.000 1.135 130 R CA 1.284 57.447 56.100 0.105 0.000 0.967 130 R CB -0.599 29.760 30.300 0.097 0.000 0.861 130 R HN 0.427 nan 8.270 nan 0.000 0.442 131 A N 1.094 123.913 122.820 -0.001 0.000 1.873 131 A HA -0.148 4.169 4.320 -0.005 0.000 0.215 131 A C 2.100 179.644 177.584 -0.066 0.000 1.186 131 A CA 1.071 53.093 52.037 -0.026 0.000 0.616 131 A CB -0.562 18.427 19.000 -0.019 0.000 0.823 131 A HN 0.266 nan 8.150 nan 0.000 0.442 132 L N -0.475 120.684 121.223 -0.107 0.000 2.013 132 L HA -0.225 4.113 4.340 -0.005 0.000 0.212 132 L C 2.555 179.322 176.870 -0.172 0.000 1.073 132 L CA 2.759 57.503 54.840 -0.159 0.000 0.753 132 L CB -0.384 41.540 42.059 -0.224 0.000 0.890 132 L HN 0.565 nan 8.230 nan 0.000 0.432 133 M N -1.112 118.364 119.600 -0.207 0.000 2.108 133 M HA -0.224 4.253 4.480 -0.005 0.000 0.261 133 M C 2.145 178.415 176.300 -0.050 0.000 1.066 133 M CA 2.101 57.335 55.300 -0.110 0.000 1.107 133 M CB -0.222 32.345 32.600 -0.056 0.000 1.356 133 M HN 0.399 nan 8.290 nan 0.000 0.406 134 A N 0.842 123.635 122.820 -0.046 0.000 1.877 134 A HA -0.202 4.115 4.320 -0.005 0.000 0.216 134 A C 2.075 179.624 177.584 -0.057 0.000 1.186 134 A CA 2.058 54.075 52.037 -0.032 0.000 0.620 134 A CB -0.597 18.390 19.000 -0.021 0.000 0.822 134 A HN 0.624 nan 8.150 nan 0.000 0.443 135 K N -1.032 119.320 120.400 -0.080 0.000 2.025 135 K HA -0.066 4.252 4.320 -0.005 0.000 0.207 135 K C 2.272 178.774 176.600 -0.163 0.000 1.049 135 K CA 1.174 57.401 56.287 -0.101 0.000 0.933 135 K CB -0.163 32.280 32.500 -0.095 0.000 0.714 135 K HN 0.277 nan 8.250 nan 0.000 0.438 136 R N 0.410 120.786 120.500 -0.207 0.000 2.090 136 R HA 0.116 4.454 4.340 -0.005 0.000 0.219 136 R C 2.398 178.374 176.300 -0.540 0.000 1.100 136 R CA 0.973 56.817 56.100 -0.426 0.000 0.991 136 R CB -0.640 29.439 30.300 -0.369 0.000 0.893 136 R HN 0.158 nan 8.270 nan 0.000 0.443 137 A N 2.362 125.073 122.820 -0.181 0.000 1.917 137 A HA -0.125 4.192 4.320 -0.005 0.000 0.219 137 A C -0.469 177.069 177.584 -0.078 0.000 1.182 137 A CA 1.421 53.468 52.037 0.016 0.000 0.633 137 A CB -1.450 17.650 19.000 0.167 0.000 0.819 137 A HN 0.194 nan 8.150 nan 0.000 0.448 138 P HA -0.107 nan 4.420 nan 0.000 0.217 138 P C 1.394 178.611 177.300 -0.138 0.000 1.150 138 P CA 0.797 63.850 63.100 -0.077 0.000 0.832 138 P CB -0.130 31.532 31.700 -0.064 0.000 0.787 139 L N -2.654 118.420 121.223 -0.250 0.000 2.056 139 L HA -0.188 4.149 4.340 -0.005 0.000 0.207 139 L C 2.421 179.124 176.870 -0.278 0.000 1.078 139 L CA 1.508 56.184 54.840 -0.273 0.000 0.749 139 L CB -1.232 40.629 42.059 -0.330 0.000 0.901 139 L HN -0.016 nan 8.230 nan 0.000 0.433 140 Y N 0.062 120.147 120.300 -0.358 0.000 2.165 140 Y HA -0.178 4.369 4.550 -0.005 0.000 0.286 140 Y C 2.825 178.375 175.900 -0.583 0.000 1.155 140 Y CA 0.690 58.378 58.100 -0.687 0.000 1.164 140 Y CB -0.685 36.853 38.460 -1.535 0.000 0.978 140 Y HN 0.031 nan 8.280 nan 0.000 0.513 141 R N 0.458 120.833 120.500 -0.208 0.000 2.103 141 R HA -0.161 4.176 4.340 -0.005 0.000 0.242 141 R C 2.275 178.600 176.300 0.041 0.000 1.142 141 R CA 1.394 57.531 56.100 0.061 0.000 0.960 141 R CB -0.612 29.745 30.300 0.096 0.000 0.858 141 R HN 0.415 nan 8.270 nan 0.000 0.439 142 R N 0.176 120.669 120.500 -0.012 0.000 2.070 142 R HA -0.104 4.233 4.340 -0.005 0.000 0.233 142 R C 2.269 178.578 176.300 0.015 0.000 1.137 142 R CA 1.864 57.962 56.100 -0.002 0.000 0.945 142 R CB -0.513 29.772 30.300 -0.026 0.000 0.845 142 R HN 0.252 nan 8.270 nan 0.000 0.430 143 V N -1.433 118.486 119.914 0.008 0.000 3.217 143 V HA 0.231 4.348 4.120 -0.005 0.000 0.264 143 V C 0.929 177.061 176.094 0.064 0.000 1.135 143 V CA 0.442 62.763 62.300 0.035 0.000 1.142 143 V CB -0.658 31.186 31.823 0.035 0.000 0.754 143 V HN 0.173 nan 8.190 nan 0.000 0.484 144 A N 1.464 124.332 122.820 0.081 0.000 2.445 144 A HA 0.478 4.795 4.320 -0.005 0.000 0.242 144 A C 1.315 178.962 177.584 0.104 0.000 1.075 144 A CA 0.602 52.715 52.037 0.126 0.000 0.777 144 A CB 0.329 19.462 19.000 0.221 0.000 1.013 144 A HN 0.805 nan 8.150 nan 0.000 0.493 145 T N -0.582 114.031 114.554 0.099 0.000 2.971 145 T HA 0.377 4.725 4.350 -0.005 0.000 0.252 145 T C 0.366 175.112 174.700 0.077 0.000 1.022 145 T CA 0.311 62.458 62.100 0.078 0.000 0.980 145 T CB -0.034 68.873 68.868 0.064 0.000 1.044 145 T HN 0.602 nan 8.240 nan 0.000 0.501 146 M N 1.536 121.192 119.600 0.095 0.000 2.267 146 M HA 0.531 5.008 4.480 -0.005 0.000 0.289 146 M C -1.849 174.520 176.300 0.114 0.000 1.043 146 M CA -0.615 54.739 55.300 0.090 0.000 0.928 146 M CB 2.395 35.037 32.600 0.071 0.000 1.613 146 M HN -0.032 nan 8.290 nan 0.000 0.450 147 R N 3.098 123.656 120.500 0.097 0.000 2.343 147 R HA 0.686 5.023 4.340 -0.005 0.000 0.320 147 R C -1.400 174.899 176.300 -0.002 0.000 0.956 147 R CA -0.614 55.512 56.100 0.044 0.000 0.836 147 R CB 2.037 32.365 30.300 0.047 0.000 1.151 147 R HN 0.475 nan 8.270 nan 0.000 0.450 148 V N 2.605 122.470 119.914 -0.081 0.000 2.407 148 V HA 0.128 4.245 4.120 -0.005 0.000 0.291 148 V C -0.534 175.447 176.094 -0.189 0.000 1.018 148 V CA -0.887 61.357 62.300 -0.092 0.000 0.842 148 V CB 1.695 33.519 31.823 0.001 0.000 0.996 148 V HN 0.631 nan 8.190 nan 0.000 0.426 149 D N 3.481 123.760 120.400 -0.202 0.000 2.316 149 D HA 0.194 4.831 4.640 -0.005 0.000 0.245 149 D C 1.206 177.413 176.300 -0.155 0.000 1.171 149 D CA 0.176 54.068 54.000 -0.179 0.000 0.856 149 D CB 1.835 42.548 40.800 -0.146 0.000 1.090 149 D HN 0.717 nan 8.370 nan 0.000 0.476 150 T N 0.421 114.901 114.554 -0.123 0.000 3.086 150 T HA 0.100 4.447 4.350 -0.005 0.000 0.250 150 T C 0.568 175.229 174.700 -0.066 0.000 1.074 150 T CA -0.523 61.524 62.100 -0.088 0.000 0.988 150 T CB -0.166 68.662 68.868 -0.067 0.000 0.988 150 T HN 0.189 nan 8.240 nan 0.000 0.530 151 N N 2.925 121.586 118.700 -0.065 0.000 2.434 151 N HA 0.153 4.890 4.740 -0.005 0.000 0.268 151 N C 0.047 175.529 175.510 -0.046 0.000 1.256 151 N CA 0.202 53.224 53.050 -0.047 0.000 0.914 151 N CB 0.377 38.840 38.487 -0.041 0.000 1.088 151 N HN 0.347 nan 8.380 nan 0.000 0.478 152 R N 0.254 120.731 120.500 -0.037 0.000 3.525 152 R HA -0.224 4.114 4.340 -0.005 0.000 0.276 152 R C -0.632 175.645 176.300 -0.038 0.000 1.116 152 R CA 0.839 56.919 56.100 -0.033 0.000 0.745 152 R CB -1.351 28.931 30.300 -0.029 0.000 1.185 152 R HN 0.579 nan 8.270 nan 0.000 0.454 153 R N 0.147 120.622 120.500 -0.042 0.000 2.670 153 R HA 0.311 4.648 4.340 -0.005 0.000 0.289 153 R C -0.074 176.209 176.300 -0.029 0.000 0.965 153 R CA -1.012 55.064 56.100 -0.041 0.000 0.899 153 R CB 1.325 31.587 30.300 -0.062 0.000 1.173 153 R HN 0.113 nan 8.270 nan 0.000 0.456 154 N N 2.586 121.273 118.700 -0.020 0.000 2.479 154 N HA 0.008 4.746 4.740 -0.005 0.000 0.257 154 N C -1.693 173.811 175.510 -0.010 0.000 1.232 154 N CA -1.259 51.784 53.050 -0.013 0.000 0.920 154 N CB 1.065 39.547 38.487 -0.008 0.000 1.105 154 N HN 0.223 nan 8.380 nan 0.000 0.444 155 P HA -0.130 nan 4.420 nan 0.000 0.216 155 P C 1.158 178.462 177.300 0.006 0.000 1.157 155 P CA 1.389 64.489 63.100 -0.000 0.000 0.880 155 P CB -0.151 31.550 31.700 0.001 0.000 0.791 156 G N 0.188 108.992 108.800 0.006 0.000 2.529 156 G HA2 -0.335 3.622 3.960 -0.005 0.000 0.219 156 G HA3 -0.335 3.622 3.960 -0.005 0.000 0.219 156 G C 1.708 176.618 174.900 0.017 0.000 1.177 156 G CA 1.394 46.501 45.100 0.011 0.000 0.773 156 G HN 0.379 nan 8.290 nan 0.000 0.573 157 A N -0.184 122.643 122.820 0.012 0.000 1.902 157 A HA 0.072 4.389 4.320 -0.005 0.000 0.217 157 A C 2.637 180.242 177.584 0.034 0.000 1.181 157 A CA 1.972 54.020 52.037 0.018 0.000 0.623 157 A CB -0.646 18.353 19.000 -0.001 0.000 0.818 157 A HN 0.310 nan 8.150 nan 0.000 0.443 158 V N -0.473 119.451 119.914 0.015 0.000 2.343 158 V HA -0.223 3.894 4.120 -0.005 0.000 0.247 158 V C 2.573 178.707 176.094 0.067 0.000 1.051 158 V CA 1.944 64.258 62.300 0.024 0.000 1.036 158 V CB -0.722 31.098 31.823 -0.004 0.000 0.654 158 V HN 0.373 nan 8.190 nan 0.000 0.451 159 V N -0.170 119.771 119.914 0.045 0.000 2.295 159 V HA -0.276 3.842 4.120 -0.005 0.000 0.246 159 V C 2.597 178.720 176.094 0.049 0.000 1.049 159 V CA 2.143 64.468 62.300 0.042 0.000 1.024 159 V CB -0.761 31.078 31.823 0.026 0.000 0.648 159 V HN 0.473 nan 8.190 nan 0.000 0.447 160 R N -0.863 119.668 120.500 0.052 0.000 2.091 160 R HA -0.229 4.108 4.340 -0.005 0.000 0.238 160 R C 2.343 178.678 176.300 0.059 0.000 1.136 160 R CA 2.046 58.175 56.100 0.047 0.000 0.959 160 R CB -0.559 29.767 30.300 0.044 0.000 0.856 160 R HN 0.626 nan 8.270 nan 0.000 0.437 161 H N 0.593 119.660 119.070 -0.004 0.000 2.352 161 H HA -0.072 4.483 4.556 -0.002 0.000 0.299 161 H C 1.850 177.177 175.328 -0.002 0.000 1.097 161 H CA 1.983 58.028 56.048 -0.005 0.000 1.311 161 H CB -0.054 29.702 29.762 -0.010 0.000 1.377 161 H HN 0.103 nan 8.280 nan 0.000 0.504 162 I N -0.419 120.187 120.570 0.061 0.000 2.163 162 I HA -0.246 3.921 4.170 -0.005 0.000 0.240 162 I C 2.286 178.387 176.117 -0.026 0.000 1.081 162 I CA 0.992 62.301 61.300 0.014 0.000 1.353 162 I CB -0.284 37.746 38.000 0.051 0.000 1.054 162 I HN 0.234 nan 8.210 nan 0.000 0.407 163 L N 0.661 121.878 121.223 -0.010 0.000 2.079 163 L HA -0.230 4.108 4.340 -0.005 0.000 0.210 163 L C 2.723 179.571 176.870 -0.036 0.000 1.081 163 L CA 1.786 56.616 54.840 -0.016 0.000 0.752 163 L CB -0.606 41.450 42.059 -0.004 0.000 0.896 163 L HN 0.396 nan 8.230 nan 0.000 0.433 164 S N -0.608 115.056 115.700 -0.060 0.000 2.507 164 S HA -0.121 4.346 4.470 -0.005 0.000 0.235 164 S C 1.654 176.198 174.600 -0.093 0.000 0.988 164 S CA 0.570 58.725 58.200 -0.075 0.000 0.944 164 S CB -0.211 62.930 63.200 -0.097 0.000 0.762 164 S HN 0.454 nan 8.310 nan 0.000 0.526 165 R N 0.012 120.448 120.500 -0.106 0.000 2.577 165 R HA 0.474 4.811 4.340 -0.005 0.000 0.344 165 R C -0.299 175.972 176.300 -0.048 0.000 1.037 165 R CA -0.007 56.037 56.100 -0.093 0.000 1.102 165 R CB 0.356 30.572 30.300 -0.140 0.000 1.313 165 R HN 0.329 nan 8.270 nan 0.000 0.561 166 L N 1.259 122.461 121.223 -0.035 0.000 3.165 166 L HA 0.241 4.579 4.340 -0.005 0.000 0.327 166 L C -0.417 176.443 176.870 -0.016 0.000 1.294 166 L CA -0.189 54.641 54.840 -0.017 0.000 0.838 166 L CB 0.864 42.919 42.059 -0.008 0.000 1.274 166 L HN 0.079 nan 8.230 nan 0.000 0.590 167 Q N 0.449 120.238 119.800 -0.019 0.000 2.317 167 Q HA 0.555 4.893 4.340 -0.005 0.000 0.229 167 Q C -0.103 175.889 176.000 -0.013 0.000 0.984 167 Q CA -0.490 55.303 55.803 -0.016 0.000 0.911 167 Q CB 2.355 31.082 28.738 -0.018 0.000 1.217 167 Q HN 0.196 nan 8.270 nan 0.000 0.501 168 V N 0.000 119.907 119.914 -0.011 0.000 2.409 168 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 168 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 168 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 168 V HN 0.000 nan 8.190 nan 0.000 0.556