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 2p6y_1_A DATA FIRST_RESID 2 DATA SEQUENCE IHLIALRLTR GXDLKQQIVQ LVQQHRIHAG SIASCVGCLS TLHIRLADSV DATA SEQUENCE STLQVSAPFE ILSLSGTLTY QHCHLHIAVA DAQGRVWGGH LLEGNLINXT DATA SEQUENCE AELXIHHYPQ HHFTREFDPN TGYSELVVSA A 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.127 176.117 0.017 0.000 1.063 2 I CA 0.000 61.254 61.300 -0.076 0.000 1.566 2 I CB 0.000 37.963 38.000 -0.061 0.000 1.214 3 H N 4.560 123.537 119.070 -0.155 0.000 2.529 3 H HA 0.647 5.203 4.556 0.000 0.000 0.348 3 H C -1.056 174.241 175.328 -0.051 0.000 1.152 3 H CA -1.047 54.955 56.048 -0.078 0.000 1.202 3 H CB 3.057 32.815 29.762 -0.007 0.000 1.562 3 H HN 0.352 nan 8.280 nan 0.000 0.515 4 L N 3.620 124.904 121.223 0.103 0.000 2.309 4 L HA 0.468 4.808 4.340 0.000 0.000 0.282 4 L C -1.301 175.586 176.870 0.029 0.000 1.036 4 L CA -0.247 54.656 54.840 0.105 0.000 0.806 4 L CB 0.692 42.809 42.059 0.097 0.000 1.220 4 L HN 0.536 nan 8.230 nan 0.000 0.429 5 I N 5.356 125.915 120.570 -0.019 0.000 2.439 5 I HA 0.656 4.826 4.170 0.000 0.000 0.285 5 I C -0.452 175.612 176.117 -0.088 0.000 1.021 5 I CA -0.547 60.679 61.300 -0.122 0.000 1.091 5 I CB 1.753 39.560 38.000 -0.322 0.000 1.242 5 I HN 0.799 nan 8.210 nan 0.000 0.439 6 A N 6.802 129.588 122.820 -0.056 0.000 2.350 6 A HA 0.959 5.279 4.320 0.000 0.000 0.324 6 A C -1.353 176.214 177.584 -0.029 0.000 1.118 6 A CA -0.513 51.501 52.037 -0.038 0.000 0.783 6 A CB 1.865 20.855 19.000 -0.017 0.000 1.236 6 A HN 0.614 nan 8.150 nan 0.000 0.457 7 L N 1.096 122.303 121.223 -0.026 0.000 2.565 7 L HA 0.517 4.857 4.340 0.000 0.000 0.261 7 L C -0.563 176.300 176.870 -0.013 0.000 0.932 7 L CA -0.269 54.563 54.840 -0.014 0.000 0.878 7 L CB 1.875 43.927 42.059 -0.012 0.000 1.333 7 L HN 0.822 nan 8.230 nan 0.000 0.409 8 R N 4.898 125.394 120.500 -0.006 0.000 2.297 8 R HA 0.658 4.998 4.340 0.000 0.000 0.308 8 R C -1.413 174.885 176.300 -0.004 0.000 1.029 8 R CA -0.554 55.543 56.100 -0.005 0.000 0.929 8 R CB 0.675 30.974 30.300 -0.002 0.000 1.046 8 R HN 0.794 nan 8.270 nan 0.000 0.461 9 L N 3.306 124.526 121.223 -0.005 0.000 2.360 9 L HA 0.465 4.805 4.340 0.000 0.000 0.271 9 L C 0.569 177.438 176.870 -0.000 0.000 1.057 9 L CA -0.758 54.080 54.840 -0.004 0.000 0.803 9 L CB 1.868 43.924 42.059 -0.006 0.000 1.207 9 L HN 0.789 nan 8.230 nan 0.000 0.445 10 T N -1.576 112.978 114.554 0.001 0.000 2.927 10 T HA 0.386 4.736 4.350 0.000 0.000 0.286 10 T C -0.088 174.614 174.700 0.004 0.000 1.040 10 T CA -1.022 61.079 62.100 0.003 0.000 1.010 10 T CB 1.435 70.304 68.868 0.002 0.000 1.177 10 T HN 0.558 nan 8.240 nan 0.000 0.546 11 R N 0.375 120.878 120.500 0.005 0.000 2.500 11 R HA 0.361 4.701 4.340 0.000 0.000 0.281 11 R C 0.883 177.186 176.300 0.005 0.000 0.953 11 R CA 1.735 57.838 56.100 0.006 0.000 1.108 11 R CB -1.008 29.295 30.300 0.005 0.000 0.901 11 R HN 1.369 nan 8.270 nan 0.000 0.410 15 L N 5.433 126.649 121.223 -0.011 0.000 1.971 15 L HA -0.092 4.248 4.340 0.000 0.000 0.215 15 L C 2.318 179.166 176.870 -0.037 0.000 1.072 15 L CA 2.328 57.154 54.840 -0.022 0.000 0.758 15 L CB -0.531 41.514 42.059 -0.023 0.000 0.889 15 L HN 0.568 nan 8.230 nan 0.000 0.433 16 K N -1.218 119.157 120.400 -0.041 0.000 2.057 16 K HA -0.219 4.101 4.320 0.000 0.000 0.207 16 K C 2.134 178.700 176.600 -0.057 0.000 1.049 16 K CA 1.792 58.043 56.287 -0.060 0.000 0.931 16 K CB -0.137 32.323 32.500 -0.066 0.000 0.714 16 K HN 0.526 nan 8.250 nan 0.000 0.440 17 Q N -0.223 119.553 119.800 -0.039 0.000 2.124 17 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 17 Q C 2.218 178.193 176.000 -0.041 0.000 0.977 17 Q CA 1.208 56.989 55.803 -0.037 0.000 0.850 17 Q CB 0.090 28.815 28.738 -0.021 0.000 0.901 17 Q HN 0.327 nan 8.270 nan 0.000 0.429 18 Q N 0.197 119.977 119.800 -0.035 0.000 2.119 18 Q HA -0.093 4.247 4.340 0.000 0.000 0.201 18 Q C 2.076 178.050 176.000 -0.043 0.000 0.972 18 Q CA 1.049 56.833 55.803 -0.032 0.000 0.847 18 Q CB -0.028 28.695 28.738 -0.024 0.000 0.903 18 Q HN 0.487 nan 8.270 nan 0.000 0.433 19 I N -0.164 120.373 120.570 -0.055 0.000 2.252 19 I HA -0.212 3.958 4.170 0.000 0.000 0.245 19 I C 2.263 178.328 176.117 -0.086 0.000 1.102 19 I CA 0.613 61.871 61.300 -0.069 0.000 1.385 19 I CB -0.230 37.726 38.000 -0.074 0.000 1.064 19 I HN -0.046 nan 8.210 nan 0.000 0.414 20 V N 0.617 120.474 119.914 -0.095 0.000 2.343 20 V HA -0.300 3.820 4.120 0.000 0.000 0.247 20 V C 2.419 178.433 176.094 -0.134 0.000 1.051 20 V CA 1.823 64.047 62.300 -0.126 0.000 1.036 20 V CB -0.737 31.017 31.823 -0.115 0.000 0.654 20 V HN 0.484 nan 8.190 nan 0.000 0.451 21 Q N -0.604 119.143 119.800 -0.089 0.000 2.124 21 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 21 Q C 2.336 178.307 176.000 -0.049 0.000 0.977 21 Q CA 1.696 57.456 55.803 -0.071 0.000 0.850 21 Q CB -0.230 28.483 28.738 -0.041 0.000 0.901 21 Q HN 0.611 nan 8.270 nan 0.000 0.429 22 L N 0.284 121.491 121.223 -0.026 0.000 2.056 22 L HA -0.172 4.168 4.340 0.000 0.000 0.207 22 L C 2.199 179.098 176.870 0.047 0.000 1.078 22 L CA 0.837 55.707 54.840 0.049 0.000 0.749 22 L CB -0.137 41.918 42.059 -0.007 0.000 0.901 22 L HN 0.041 nan 8.230 nan 0.000 0.433 23 V N 0.108 119.974 119.914 -0.080 0.000 2.287 23 V HA -0.343 3.777 4.120 0.000 0.000 0.248 23 V C 2.490 178.462 176.094 -0.203 0.000 1.053 23 V CA 2.212 64.422 62.300 -0.149 0.000 1.027 23 V CB -0.611 31.095 31.823 -0.194 0.000 0.646 23 V HN 0.571 nan 8.190 nan 0.000 0.447 24 Q N -0.665 118.954 119.800 -0.300 0.000 2.079 24 Q HA -0.262 4.078 4.340 0.000 0.000 0.200 24 Q C 2.363 178.347 176.000 -0.026 0.000 0.974 24 Q CA 1.693 57.287 55.803 -0.347 0.000 0.840 24 Q CB -0.232 28.294 28.738 -0.354 0.000 0.898 24 Q HN 0.679 nan 8.270 nan 0.000 0.430 25 Q N 0.311 120.086 119.800 -0.042 0.000 2.096 25 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 25 Q C 0.732 176.627 176.000 -0.174 0.000 0.982 25 Q CA 1.482 57.232 55.803 -0.089 0.000 0.850 25 Q CB 0.097 28.768 28.738 -0.111 0.000 0.901 25 Q HN 0.539 nan 8.270 nan 0.000 0.422 26 H N -0.630 118.403 119.070 -0.062 0.000 2.529 26 H HA 0.298 4.854 4.556 0.000 0.000 0.277 26 H C -0.349 174.918 175.328 -0.102 0.000 1.004 26 H CA 0.051 56.049 56.048 -0.083 0.000 1.167 26 H CB 0.372 30.051 29.762 -0.138 0.000 1.445 26 H HN 0.166 nan 8.280 nan 0.000 0.554 27 R N 0.430 120.967 120.500 0.063 0.000 3.333 27 R HA -0.163 4.177 4.340 0.000 0.000 0.256 27 R C -0.882 175.374 176.300 -0.073 0.000 1.010 27 R CA 0.269 56.420 56.100 0.086 0.000 0.680 27 R CB -2.298 28.063 30.300 0.101 0.000 1.102 27 R HN 0.401 nan 8.270 nan 0.000 0.440 28 I N 1.182 121.641 120.570 -0.184 0.000 2.396 28 I HA 0.012 4.182 4.170 0.000 0.000 0.289 28 I C 1.629 177.650 176.117 -0.160 0.000 1.056 28 I CA -0.056 61.066 61.300 -0.297 0.000 1.365 28 I CB 0.695 38.507 38.000 -0.313 0.000 1.407 28 I HN 0.246 nan 8.210 nan 0.000 0.509 29 H N 5.411 124.580 119.070 0.165 0.000 2.652 29 H HA 0.483 5.039 4.556 0.000 0.000 0.274 29 H C -0.005 175.413 175.328 0.150 0.000 1.021 29 H CA 0.047 56.213 56.048 0.197 0.000 1.187 29 H CB 1.069 30.866 29.762 0.059 0.000 1.505 29 H HN 0.656 nan 8.280 nan 0.000 0.530 30 A N 0.305 123.193 122.820 0.115 0.000 2.500 30 A HA 0.601 4.921 4.320 0.000 0.000 0.291 30 A C -0.248 177.384 177.584 0.078 0.000 1.048 30 A CA 0.065 51.928 52.037 -0.290 0.000 0.791 30 A CB 1.291 19.765 19.000 -0.877 0.000 1.309 30 A HN 0.305 nan 8.150 nan 0.000 0.397 31 G N 0.165 109.141 108.800 0.294 0.000 2.550 31 G HA2 0.891 4.851 3.960 0.000 0.000 0.293 31 G HA3 0.891 4.851 3.960 0.000 0.000 0.293 31 G C -0.687 174.410 174.900 0.328 0.000 1.402 31 G CA 0.293 45.486 45.100 0.156 0.000 0.784 31 G HN 2.068 nan 8.290 nan 0.000 0.482 32 S N -1.220 114.565 115.700 0.142 0.000 2.625 32 S HA 0.709 5.179 4.470 0.000 0.000 0.271 32 S C -1.089 173.508 174.600 -0.004 0.000 1.161 32 S CA -0.906 57.382 58.200 0.148 0.000 0.820 32 S CB 1.681 65.046 63.200 0.276 0.000 1.137 32 S HN 0.712 nan 8.310 nan 0.000 0.470 33 I N 2.036 122.584 120.570 -0.037 0.000 2.325 33 I HA 0.405 4.576 4.170 0.000 0.000 0.291 33 I C 1.350 177.361 176.117 -0.177 0.000 1.019 33 I CA -0.405 60.832 61.300 -0.106 0.000 1.302 33 I CB 0.627 38.579 38.000 -0.080 0.000 1.401 33 I HN 1.004 nan 8.210 nan 0.000 0.485 34 A N 4.857 127.478 122.820 -0.333 0.000 1.935 34 A HA 0.161 4.481 4.320 0.000 0.000 0.214 34 A C 1.048 178.496 177.584 -0.226 0.000 1.178 34 A CA 0.676 52.425 52.037 -0.480 0.000 0.640 34 A CB 0.226 18.625 19.000 -1.001 0.000 0.825 34 A HN 0.656 nan 8.150 nan 0.000 0.447 35 S N -3.678 111.924 115.700 -0.163 0.000 2.565 35 S HA 0.395 4.865 4.470 0.000 0.000 0.274 35 S C -1.526 173.032 174.600 -0.070 0.000 1.144 35 S CA 0.173 58.318 58.200 -0.091 0.000 0.849 35 S CB 1.345 64.503 63.200 -0.071 0.000 1.103 35 S HN 0.766 nan 8.310 nan 0.000 0.455 36 C N 4.304 123.577 119.300 -0.044 0.000 3.090 36 C HA 0.459 4.920 4.460 0.000 0.000 0.227 36 C C -0.563 174.418 174.990 -0.015 0.000 1.753 36 C CA -0.127 58.871 59.018 -0.033 0.000 1.152 36 C CB -1.488 26.231 27.740 -0.036 0.000 2.036 36 C HN 0.734 nan 8.230 nan 0.000 0.610 37 V N 2.949 122.856 119.914 -0.011 0.000 2.599 37 V HA 0.622 4.742 4.120 0.000 0.000 0.300 37 V C 1.166 177.263 176.094 0.005 0.000 1.034 37 V CA 1.870 64.170 62.300 0.001 0.000 1.115 37 V CB 0.588 32.411 31.823 0.001 0.000 0.934 37 V HN 0.975 nan 8.190 nan 0.000 0.485 38 G N 3.089 111.899 108.800 0.016 0.000 2.336 38 G HA2 0.485 4.445 3.960 0.000 0.000 0.286 38 G HA3 0.485 4.445 3.960 0.000 0.000 0.286 38 G C -1.050 173.872 174.900 0.037 0.000 1.269 38 G CA 0.013 45.125 45.100 0.020 0.000 0.873 38 G HN 1.318 nan 8.290 nan 0.000 0.494 39 C N -1.089 118.236 119.300 0.042 0.000 3.173 39 C HA 0.917 5.377 4.460 0.000 0.000 0.310 39 C C -0.501 174.532 174.990 0.073 0.000 1.306 39 C CA -1.084 57.974 59.018 0.067 0.000 1.426 39 C CB 0.647 28.421 27.740 0.055 0.000 1.800 39 C HN 0.902 nan 8.230 nan 0.000 0.470 40 L N 1.847 123.142 121.223 0.119 0.000 2.319 40 L HA 0.665 5.005 4.340 0.000 0.000 0.267 40 L C 1.113 178.071 176.870 0.147 0.000 1.011 40 L CA -0.205 54.709 54.840 0.122 0.000 0.818 40 L CB 2.418 44.556 42.059 0.131 0.000 1.316 40 L HN 0.996 nan 8.230 nan 0.000 0.432 41 S N -1.877 113.887 115.700 0.107 0.000 2.505 41 S HA 0.186 4.656 4.470 0.000 0.000 0.216 41 S C 0.476 175.147 174.600 0.119 0.000 1.018 41 S CA -0.121 58.131 58.200 0.087 0.000 0.911 41 S CB 0.444 63.669 63.200 0.042 0.000 0.818 41 S HN 0.637 nan 8.310 nan 0.000 0.497 42 T N 2.371 116.998 114.554 0.122 0.000 2.991 42 T HA 0.590 4.940 4.350 0.000 0.000 0.303 42 T C -1.640 173.096 174.700 0.059 0.000 1.015 42 T CA -0.501 61.658 62.100 0.099 0.000 1.007 42 T CB 1.972 70.861 68.868 0.034 0.000 1.034 42 T HN 0.265 nan 8.240 nan 0.000 0.446 43 L N 3.323 124.544 121.223 -0.003 0.000 2.317 43 L HA 0.798 5.138 4.340 0.000 0.000 0.281 43 L C -1.157 175.697 176.870 -0.027 0.000 1.024 43 L CA -0.282 54.459 54.840 -0.164 0.000 0.810 43 L CB 1.152 42.823 42.059 -0.647 0.000 1.240 43 L HN 0.744 nan 8.230 nan 0.000 0.427 44 H N 5.476 124.470 119.070 -0.127 0.000 3.240 44 H HA 0.585 5.141 4.556 0.000 0.000 0.326 44 H C -1.432 173.858 175.328 -0.064 0.000 1.015 44 H CA -0.758 55.242 56.048 -0.079 0.000 1.504 44 H CB 0.725 30.461 29.762 -0.043 0.000 1.754 44 H HN 0.657 nan 8.280 nan 0.000 0.505 45 I N 1.056 121.579 120.570 -0.077 0.000 2.828 45 I HA 0.610 4.780 4.170 0.000 0.000 0.302 45 I C -0.598 175.458 176.117 -0.102 0.000 1.101 45 I CA -1.290 59.938 61.300 -0.122 0.000 1.031 45 I CB 2.644 40.599 38.000 -0.076 0.000 1.231 45 I HN 0.323 nan 8.210 nan 0.000 0.427 46 R N 4.254 124.719 120.500 -0.057 0.000 2.349 46 R HA 0.662 5.002 4.340 0.000 0.000 0.299 46 R C -1.009 175.272 176.300 -0.030 0.000 1.027 46 R CA -0.556 55.519 56.100 -0.041 0.000 0.958 46 R CB 1.090 31.363 30.300 -0.046 0.000 1.047 46 R HN 0.732 nan 8.270 nan 0.000 0.468 47 L N 2.748 123.957 121.223 -0.024 0.000 2.469 47 L HA 0.338 4.678 4.340 0.000 0.000 0.253 47 L C 1.631 178.484 176.870 -0.028 0.000 1.143 47 L CA -0.432 54.399 54.840 -0.015 0.000 0.804 47 L CB 0.684 42.753 42.059 0.015 0.000 1.214 47 L HN 0.809 nan 8.230 nan 0.000 0.476 48 A N 0.393 123.202 122.820 -0.019 0.000 2.076 48 A HA -0.199 4.121 4.320 0.000 0.000 0.220 48 A C 1.461 179.043 177.584 -0.003 0.000 1.160 48 A CA 1.731 53.758 52.037 -0.017 0.000 0.653 48 A CB -0.824 18.172 19.000 -0.007 0.000 0.801 48 A HN 0.918 nan 8.150 nan 0.000 0.455 49 D N -1.951 118.452 120.400 0.004 0.000 2.349 49 D HA 0.089 4.729 4.640 0.000 0.000 0.224 49 D C 0.637 176.946 176.300 0.015 0.000 1.029 49 D CA 0.820 54.828 54.000 0.014 0.000 0.879 49 D CB -0.496 40.314 40.800 0.018 0.000 0.906 49 D HN 0.189 nan 8.370 nan 0.000 0.528 50 S N -2.265 113.431 115.700 -0.007 0.000 3.261 50 S HA -0.167 4.303 4.470 0.000 0.000 0.287 50 S C 0.866 175.463 174.600 -0.005 0.000 1.281 50 S CA 0.801 58.987 58.200 -0.023 0.000 1.053 50 S CB -1.529 61.688 63.200 0.029 0.000 1.251 50 S HN 0.355 nan 8.310 nan 0.000 0.659 51 V N -1.079 118.837 119.914 0.003 0.000 3.141 51 V HA 0.184 4.304 4.120 0.000 0.000 0.225 51 V C 0.951 177.051 176.094 0.011 0.000 1.352 51 V CA 0.662 62.969 62.300 0.012 0.000 1.316 51 V CB 0.356 32.193 31.823 0.023 0.000 1.126 51 V HN 0.371 nan 8.190 nan 0.000 0.493 52 S N 1.872 117.579 115.700 0.013 0.000 2.573 52 S HA 0.414 4.884 4.470 0.000 0.000 0.277 52 S C 0.232 174.842 174.600 0.016 0.000 1.346 52 S CA 0.473 58.685 58.200 0.019 0.000 1.034 52 S CB 0.660 63.874 63.200 0.023 0.000 0.879 52 S HN 0.782 nan 8.310 nan 0.000 0.528 53 T N -0.044 114.529 114.554 0.031 0.000 2.903 53 T HA 0.670 5.020 4.350 0.000 0.000 0.299 53 T C -1.159 173.580 174.700 0.064 0.000 1.093 53 T CA -0.879 61.247 62.100 0.043 0.000 1.002 53 T CB 1.268 70.186 68.868 0.084 0.000 1.127 53 T HN 0.341 nan 8.240 nan 0.000 0.488 54 L N 1.555 122.821 121.223 0.072 0.000 2.376 54 L HA 0.670 5.010 4.340 0.000 0.000 0.275 54 L C -0.724 176.204 176.870 0.097 0.000 0.987 54 L CA -0.383 54.482 54.840 0.041 0.000 0.828 54 L CB 1.951 43.994 42.059 -0.026 0.000 1.249 54 L HN 0.972 nan 8.230 nan 0.000 0.409 55 Q N 3.796 123.620 119.800 0.039 0.000 2.330 55 Q HA 0.788 5.128 4.340 0.000 0.000 0.269 55 Q C -2.040 173.934 176.000 -0.043 0.000 1.022 55 Q CA -0.658 55.134 55.803 -0.019 0.000 0.796 55 Q CB 2.101 30.716 28.738 -0.205 0.000 1.271 55 Q HN 0.596 nan 8.270 nan 0.000 0.450 56 V N 2.559 122.463 119.914 -0.017 0.000 2.623 56 V HA 0.386 4.506 4.120 0.000 0.000 0.304 56 V C -0.740 175.441 176.094 0.145 0.000 1.054 56 V CA -0.764 61.573 62.300 0.062 0.000 0.882 56 V CB 2.229 34.143 31.823 0.152 0.000 1.002 56 V HN 0.787 nan 8.190 nan 0.000 0.424 57 S N 3.766 119.513 115.700 0.078 0.000 2.543 57 S HA 0.817 5.287 4.470 0.000 0.000 0.299 57 S C 0.075 174.694 174.600 0.032 0.000 1.125 57 S CA -0.070 58.169 58.200 0.065 0.000 1.098 57 S CB 0.705 63.912 63.200 0.012 0.000 1.063 57 S HN 1.117 nan 8.310 nan 0.000 0.493 58 A N 4.079 126.922 122.820 0.040 0.000 2.599 58 A HA 0.855 5.175 4.320 0.000 0.000 0.290 58 A C -3.185 174.237 177.584 -0.270 0.000 1.101 58 A CA -1.614 50.322 52.037 -0.169 0.000 0.674 58 A CB 0.946 19.751 19.000 -0.325 0.000 1.277 58 A HN 0.383 nan 8.150 nan 0.000 0.419 59 P HA 0.543 nan 4.420 nan 0.000 0.276 59 P C -1.321 175.701 177.300 -0.463 0.000 1.230 59 P CA 0.432 63.389 63.100 -0.238 0.000 0.776 59 P CB 0.213 31.823 31.700 -0.149 0.000 0.888 60 F N 0.716 120.674 119.950 0.013 0.000 2.569 60 F HA 0.279 4.806 4.527 0.000 0.000 0.312 60 F C 0.614 176.432 175.800 0.030 0.000 1.109 60 F CA -0.760 57.258 58.000 0.031 0.000 0.919 60 F CB 2.024 41.043 39.000 0.031 0.000 1.211 60 F HN 0.138 nan 8.300 nan 0.000 0.446 61 E N 3.529 123.864 120.200 0.225 0.000 2.227 61 E HA 0.365 4.715 4.350 0.000 0.000 0.282 61 E C -0.359 176.321 176.600 0.133 0.000 1.015 61 E CA -0.384 56.097 56.400 0.135 0.000 0.823 61 E CB 2.023 31.778 29.700 0.092 0.000 1.081 61 E HN 0.507 nan 8.360 nan 0.000 0.396 62 I N 4.511 125.134 120.570 0.088 0.000 2.379 62 I HA -0.014 4.156 4.170 0.000 0.000 0.290 62 I C 1.469 177.613 176.117 0.044 0.000 1.063 62 I CA 0.017 61.352 61.300 0.059 0.000 1.351 62 I CB 0.462 38.482 38.000 0.033 0.000 1.410 62 I HN 0.389 nan 8.210 nan 0.000 0.505 63 L N 4.827 126.075 121.223 0.043 0.000 2.221 63 L HA 0.127 4.467 4.340 0.000 0.000 0.202 63 L C 0.736 177.614 176.870 0.013 0.000 1.074 63 L CA 0.470 55.328 54.840 0.030 0.000 0.795 63 L CB -0.176 41.903 42.059 0.034 0.000 0.960 63 L HN 0.745 nan 8.230 nan 0.000 0.458 64 S N -0.562 115.143 115.700 0.009 0.000 2.547 64 S HA 0.625 5.095 4.470 0.000 0.000 0.270 64 S C -1.315 173.280 174.600 -0.008 0.000 1.150 64 S CA -0.753 57.446 58.200 -0.003 0.000 0.850 64 S CB 2.558 65.757 63.200 -0.002 0.000 1.118 64 S HN 0.003 nan 8.310 nan 0.000 0.461 65 L N 1.574 122.785 121.223 -0.020 0.000 2.482 65 L HA 0.778 5.118 4.340 0.000 0.000 0.269 65 L C -1.079 175.768 176.870 -0.039 0.000 0.967 65 L CA 0.166 54.990 54.840 -0.027 0.000 0.851 65 L CB 1.995 44.032 42.059 -0.036 0.000 1.242 65 L HN 0.877 nan 8.230 nan 0.000 0.404 66 S N 2.502 118.178 115.700 -0.040 0.000 2.501 66 S HA 0.994 5.464 4.470 0.000 0.000 0.301 66 S C -0.264 174.276 174.600 -0.102 0.000 1.096 66 S CA -0.291 57.870 58.200 -0.065 0.000 1.063 66 S CB 1.788 64.946 63.200 -0.070 0.000 1.042 66 S HN 0.992 nan 8.310 nan 0.000 0.494 67 G N 0.689 109.436 108.800 -0.090 0.000 2.732 67 G HA2 0.522 4.482 3.960 0.000 0.000 0.296 67 G HA3 0.522 4.482 3.960 0.000 0.000 0.296 67 G C -1.405 173.480 174.900 -0.024 0.000 1.448 67 G CA -0.532 44.513 45.100 -0.092 0.000 0.911 67 G HN 0.506 nan 8.290 nan 0.000 0.528 68 T N 2.164 116.716 114.554 -0.005 0.000 2.753 68 T HA 0.494 4.844 4.350 0.000 0.000 0.297 68 T C 0.193 174.995 174.700 0.170 0.000 0.981 68 T CA -0.164 61.989 62.100 0.088 0.000 0.956 68 T CB 0.471 69.360 68.868 0.034 0.000 0.936 68 T HN 0.335 nan 8.240 nan 0.000 0.463 69 L N 4.388 125.758 121.223 0.246 0.000 2.282 69 L HA 0.660 5.000 4.340 0.000 0.000 0.288 69 L C 0.806 177.867 176.870 0.317 0.000 1.033 69 L CA -0.788 54.172 54.840 0.200 0.000 0.807 69 L CB 1.151 43.274 42.059 0.106 0.000 1.209 69 L HN 0.659 nan 8.230 nan 0.000 0.423 70 T N -2.097 112.610 114.554 0.256 0.000 2.906 70 T HA 0.266 4.616 4.350 0.000 0.000 0.295 70 T C 0.633 175.450 174.700 0.195 0.000 1.075 70 T CA -0.587 61.704 62.100 0.318 0.000 1.005 70 T CB 1.382 70.476 68.868 0.377 0.000 1.136 70 T HN 0.473 nan 8.240 nan 0.000 0.498 71 Y N 1.304 121.652 120.300 0.080 0.000 2.165 71 Y HA -0.104 4.446 4.550 0.000 0.000 0.286 71 Y C 2.640 178.574 175.900 0.056 0.000 1.155 71 Y CA 1.791 59.867 58.100 -0.040 0.000 1.164 71 Y CB -0.017 38.337 38.460 -0.177 0.000 0.978 71 Y HN 0.730 nan 8.280 nan 0.000 0.513 72 Q N -1.720 118.267 119.800 0.312 0.000 2.425 72 Q HA 0.028 4.368 4.340 0.000 0.000 0.204 72 Q C -0.457 175.675 176.000 0.220 0.000 0.933 72 Q CA 0.498 56.451 55.803 0.249 0.000 0.939 72 Q CB 0.312 29.219 28.738 0.282 0.000 1.044 72 Q HN 0.465 nan 8.270 nan 0.000 0.513 73 H N -1.721 117.397 119.070 0.080 0.000 3.123 73 H HA 0.274 4.830 4.556 0.000 0.000 0.346 73 H C -1.883 173.483 175.328 0.063 0.000 1.138 73 H CA -0.807 55.277 56.048 0.060 0.000 1.273 73 H CB 1.082 30.888 29.762 0.073 0.000 1.926 73 H HN 0.003 nan 8.280 nan 0.000 0.524 74 C N 4.282 123.309 119.300 -0.456 0.000 2.301 74 C HA 0.251 4.711 4.460 0.000 0.000 0.323 74 C C -0.270 174.519 174.990 -0.336 0.000 1.265 74 C CA -0.506 58.367 59.018 -0.243 0.000 1.503 74 C CB -0.257 27.379 27.740 -0.173 0.000 2.195 74 C HN 0.862 nan 8.230 nan 0.000 0.477 75 H N 3.880 122.862 119.070 -0.146 0.000 2.685 75 H HA 0.576 5.132 4.556 0.000 0.000 0.286 75 H C -1.017 174.221 175.328 -0.151 0.000 1.102 75 H CA -0.486 55.529 56.048 -0.055 0.000 1.254 75 H CB 0.308 30.134 29.762 0.107 0.000 1.397 75 H HN 0.606 nan 8.280 nan 0.000 0.473 76 L N 5.431 126.611 121.223 -0.071 0.000 2.341 76 L HA 0.373 4.713 4.340 0.000 0.000 0.278 76 L C -0.389 176.479 176.870 -0.005 0.000 1.005 76 L CA -0.628 54.138 54.840 -0.123 0.000 0.818 76 L CB 2.074 44.061 42.059 -0.119 0.000 1.259 76 L HN 0.677 nan 8.230 nan 0.000 0.418 77 H N 3.497 122.460 119.070 -0.178 0.000 2.538 77 H HA 0.588 5.144 4.556 0.000 0.000 0.353 77 H C -1.030 174.242 175.328 -0.094 0.000 1.109 77 H CA -0.743 55.228 56.048 -0.128 0.000 1.192 77 H CB 3.245 32.939 29.762 -0.114 0.000 1.555 77 H HN 0.430 nan 8.280 nan 0.000 0.518 78 I N 1.677 122.259 120.570 0.021 0.000 2.785 78 I HA 0.625 4.795 4.170 0.000 0.000 0.302 78 I C -1.118 174.995 176.117 -0.007 0.000 1.069 78 I CA -0.761 60.535 61.300 -0.007 0.000 1.045 78 I CB 1.509 39.487 38.000 -0.036 0.000 1.236 78 I HN 0.676 nan 8.210 nan 0.000 0.429 79 A N 6.936 129.758 122.820 0.004 0.000 2.343 79 A HA 0.730 5.050 4.320 0.000 0.000 0.308 79 A C -1.163 176.444 177.584 0.039 0.000 1.092 79 A CA -0.454 51.594 52.037 0.019 0.000 0.751 79 A CB 1.316 20.324 19.000 0.014 0.000 1.203 79 A HN 0.677 nan 8.150 nan 0.000 0.452 80 V N -0.907 119.053 119.914 0.076 0.000 3.040 80 V HA 1.001 5.121 4.120 0.000 0.000 0.312 80 V C -0.047 176.201 176.094 0.257 0.000 1.115 80 V CA -0.541 61.841 62.300 0.136 0.000 0.998 80 V CB 1.464 33.330 31.823 0.072 0.000 1.042 80 V HN 1.802 nan 8.190 nan 0.000 0.433 81 A N 2.035 125.034 122.820 0.299 0.000 2.342 81 A HA 0.847 5.167 4.320 0.000 0.000 0.323 81 A C -0.477 177.334 177.584 0.379 0.000 1.125 81 A CA -0.324 51.896 52.037 0.305 0.000 0.785 81 A CB 1.085 20.179 19.000 0.157 0.000 1.221 81 A HN 1.215 nan 8.150 nan 0.000 0.463 82 D N 1.360 121.986 120.400 0.376 0.000 2.478 82 D HA 0.468 5.108 4.640 0.000 0.000 0.269 82 D C 1.142 177.445 176.300 0.004 0.000 1.232 82 D CA 0.079 54.136 54.000 0.094 0.000 1.059 82 D CB 0.493 41.383 40.800 0.150 0.000 1.104 82 D HN 0.432 nan 8.370 nan 0.000 0.566 83 A N -1.032 121.728 122.820 -0.100 0.000 2.125 83 A HA -0.164 4.156 4.320 0.000 0.000 0.219 83 A C 1.679 179.260 177.584 -0.006 0.000 1.156 83 A CA 1.295 53.295 52.037 -0.062 0.000 0.671 83 A CB -0.637 18.305 19.000 -0.096 0.000 0.794 83 A HN 0.458 nan 8.150 nan 0.000 0.459 84 Q N -2.002 117.818 119.800 0.033 0.000 2.282 84 Q HA 0.362 4.702 4.340 0.000 0.000 0.206 84 Q C 1.162 177.193 176.000 0.052 0.000 0.878 84 Q CA 0.747 56.577 55.803 0.044 0.000 0.944 84 Q CB 0.534 29.311 28.738 0.064 0.000 1.100 84 Q HN 0.830 nan 8.270 nan 0.000 0.509 85 G N 0.507 109.346 108.800 0.065 0.000 2.175 85 G HA2 -0.304 3.656 3.960 0.000 0.000 0.244 85 G HA3 -0.304 3.656 3.960 0.000 0.000 0.244 85 G C 0.055 174.989 174.900 0.058 0.000 0.982 85 G CA -0.279 44.855 45.100 0.056 0.000 0.641 85 G HN 0.230 nan 8.290 nan 0.000 0.527 86 R N 0.092 120.647 120.500 0.092 0.000 2.491 86 R HA 0.457 4.797 4.340 0.000 0.000 0.283 86 R C 0.115 176.405 176.300 -0.017 0.000 1.072 86 R CA -0.210 55.894 56.100 0.006 0.000 1.048 86 R CB 1.356 31.686 30.300 0.050 0.000 0.983 86 R HN 0.097 nan 8.270 nan 0.000 0.450 87 V N 3.599 123.382 119.914 -0.218 0.000 2.481 87 V HA 0.332 4.452 4.120 0.000 0.000 0.286 87 V C -0.563 175.271 176.094 -0.433 0.000 1.042 87 V CA -0.508 61.698 62.300 -0.155 0.000 0.928 87 V CB 0.912 32.684 31.823 -0.086 0.000 0.986 87 V HN 0.673 nan 8.190 nan 0.000 0.462 88 W N 2.018 123.338 121.300 0.033 0.000 2.882 88 W HA 0.853 5.513 4.660 0.000 0.000 0.345 88 W C 0.315 176.801 176.519 -0.054 0.000 1.125 88 W CA -0.402 56.939 57.345 -0.008 0.000 1.167 88 W CB 2.249 31.704 29.460 -0.008 0.000 1.431 88 W HN 0.898 nan 8.180 nan 0.000 0.543 89 G N -0.435 108.463 108.800 0.164 0.000 2.451 89 G HA2 0.620 4.580 3.960 0.000 0.000 0.292 89 G HA3 0.620 4.580 3.960 0.000 0.000 0.292 89 G C -0.913 173.981 174.900 -0.011 0.000 1.427 89 G CA 0.157 45.280 45.100 0.040 0.000 0.792 89 G HN 1.236 nan 8.290 nan 0.000 0.498 90 G N -1.587 107.163 108.800 -0.082 0.000 2.360 90 G HA2 0.481 4.441 3.960 0.000 0.000 0.276 90 G HA3 0.481 4.441 3.960 0.000 0.000 0.276 90 G C -1.404 173.352 174.900 -0.240 0.000 1.256 90 G CA -0.281 44.721 45.100 -0.164 0.000 0.890 90 G HN 1.320 nan 8.290 nan 0.000 0.486 91 H N -0.002 118.874 119.070 -0.322 0.000 2.819 91 H HA 0.564 5.120 4.556 0.000 0.000 0.303 91 H C 0.298 175.584 175.328 -0.070 0.000 1.058 91 H CA -0.405 55.541 56.048 -0.170 0.000 1.471 91 H CB 0.902 30.612 29.762 -0.086 0.000 1.480 91 H HN 0.483 nan 8.280 nan 0.000 0.517 92 L N 6.351 127.415 121.223 -0.267 0.000 2.462 92 L HA 0.177 4.517 4.340 0.000 0.000 0.272 92 L C -1.062 175.692 176.870 -0.193 0.000 1.166 92 L CA 0.528 55.249 54.840 -0.199 0.000 0.880 92 L CB -0.067 41.894 42.059 -0.164 0.000 1.142 92 L HN 0.663 nan 8.230 nan 0.000 0.473 93 L N 3.311 124.448 121.223 -0.142 0.000 2.341 93 L HA 0.531 4.871 4.340 0.000 0.000 0.267 93 L C 0.249 177.087 176.870 -0.053 0.000 1.022 93 L CA -1.105 53.657 54.840 -0.131 0.000 0.844 93 L CB 1.052 42.885 42.059 -0.377 0.000 1.436 93 L HN 0.522 nan 8.230 nan 0.000 0.483 94 E N -0.105 120.103 120.200 0.012 0.000 2.371 94 E HA 0.310 4.660 4.350 0.000 0.000 0.257 94 E C 0.428 177.121 176.600 0.155 0.000 1.134 94 E CA 0.555 56.991 56.400 0.059 0.000 0.919 94 E CB 0.556 30.291 29.700 0.059 0.000 1.025 94 E HN 0.827 nan 8.360 nan 0.000 0.438 95 G N 1.595 110.454 108.800 0.099 0.000 2.176 95 G HA2 -0.221 3.740 3.960 0.000 0.000 0.232 95 G HA3 -0.221 3.740 3.960 0.000 0.000 0.232 95 G C -0.148 174.794 174.900 0.071 0.000 0.986 95 G CA -0.456 44.699 45.100 0.093 0.000 0.643 95 G HN 0.504 nan 8.290 nan 0.000 0.522 96 N N 1.122 119.855 118.700 0.055 0.000 2.439 96 N HA 0.395 5.135 4.740 0.000 0.000 0.243 96 N C 0.184 175.706 175.510 0.020 0.000 1.088 96 N CA 0.127 53.195 53.050 0.030 0.000 0.940 96 N CB 0.723 39.212 38.487 0.003 0.000 1.180 96 N HN 0.345 nan 8.380 nan 0.000 0.505 97 L N 3.477 124.715 121.223 0.026 0.000 2.289 97 L HA 0.421 4.761 4.340 0.000 0.000 0.285 97 L C 0.617 177.504 176.870 0.029 0.000 1.049 97 L CA -0.888 53.965 54.840 0.023 0.000 0.804 97 L CB 1.116 43.187 42.059 0.020 0.000 1.195 97 L HN 0.196 nan 8.230 nan 0.000 0.428 98 I N 2.494 123.076 120.570 0.021 0.000 2.648 98 I HA -0.013 4.157 4.170 0.000 0.000 0.284 98 I C 0.561 176.692 176.117 0.025 0.000 1.153 98 I CA 0.382 61.695 61.300 0.022 0.000 1.426 98 I CB 0.189 38.197 38.000 0.013 0.000 1.381 98 I HN 0.681 nan 8.210 nan 0.000 0.571 102 A N 2.396 125.218 122.820 0.003 0.000 2.442 102 A HA 0.676 4.996 4.320 0.000 0.000 0.284 102 A C -0.824 176.756 177.584 -0.007 0.000 1.058 102 A CA -0.534 51.503 52.037 -0.000 0.000 0.738 102 A CB 1.140 20.138 19.000 -0.003 0.000 1.242 102 A HN 0.724 nan 8.150 nan 0.000 0.421 103 E N 2.178 122.373 120.200 -0.009 0.000 2.026 103 E HA 0.298 4.648 4.350 0.000 0.000 0.253 103 E C -0.187 176.399 176.600 -0.024 0.000 1.056 103 E CA -0.356 56.036 56.400 -0.013 0.000 0.927 103 E CB 0.804 30.499 29.700 -0.009 0.000 1.172 103 E HN 0.613 nan 8.360 nan 0.000 0.445 107 H N 3.374 122.346 119.070 -0.163 0.000 2.476 107 H HA 0.378 4.934 4.556 0.000 0.000 0.328 107 H C -1.048 173.987 175.328 -0.489 0.000 1.073 107 H CA -0.738 55.141 56.048 -0.282 0.000 1.229 107 H CB 1.443 31.039 29.762 -0.278 0.000 1.432 107 H HN 0.404 nan 8.280 nan 0.000 0.477 108 H N 3.382 122.215 119.070 -0.394 0.000 2.459 108 H HA 0.165 4.721 4.556 0.000 0.000 0.332 108 H C -1.471 173.554 175.328 -0.506 0.000 1.094 108 H CA -1.005 54.800 56.048 -0.405 0.000 1.224 108 H CB 0.330 30.001 29.762 -0.152 0.000 1.449 108 H HN 0.510 nan 8.280 nan 0.000 0.484 109 Y N 6.480 126.646 120.300 -0.223 0.000 2.854 109 Y HA 0.272 4.822 4.550 0.000 0.000 0.330 109 Y C -1.802 173.838 175.900 -0.433 0.000 1.037 109 Y CA -2.964 54.933 58.100 -0.337 0.000 1.263 109 Y CB 1.099 39.407 38.460 -0.254 0.000 1.120 109 Y HN 0.660 nan 8.280 nan 0.000 0.532 110 P HA -0.206 nan 4.420 nan 0.000 0.219 110 P C 1.372 178.593 177.300 -0.132 0.000 1.146 110 P CA 1.381 64.235 63.100 -0.410 0.000 0.808 110 P CB 0.389 31.799 31.700 -0.483 0.000 0.779 111 Q N -1.713 118.046 119.800 -0.069 0.000 2.403 111 Q HA -0.035 4.305 4.340 0.000 0.000 0.203 111 Q C -0.189 175.710 176.000 -0.170 0.000 0.932 111 Q CA 0.346 56.100 55.803 -0.082 0.000 0.945 111 Q CB 0.019 28.709 28.738 -0.079 0.000 1.045 111 Q HN 0.376 nan 8.270 nan 0.000 0.511 112 H N -1.520 117.501 119.070 -0.082 0.000 2.710 112 H HA 0.375 4.931 4.556 0.000 0.000 0.361 112 H C -1.325 173.976 175.328 -0.044 0.000 1.175 112 H CA -0.629 55.366 56.048 -0.089 0.000 1.206 112 H CB 1.325 30.937 29.762 -0.249 0.000 1.750 112 H HN 0.055 nan 8.280 nan 0.000 0.553 113 H N 1.803 120.889 119.070 0.025 0.000 3.172 113 H HA 0.257 4.813 4.556 0.000 0.000 0.322 113 H C -1.337 174.147 175.328 0.259 0.000 1.003 113 H CA -0.738 55.355 56.048 0.076 0.000 1.466 113 H CB 0.344 30.138 29.762 0.053 0.000 1.673 113 H HN 0.279 nan 8.280 nan 0.000 0.512 114 F N 3.074 123.251 119.950 0.377 0.000 2.404 114 F HA 0.332 4.859 4.527 0.000 0.000 0.339 114 F C 0.875 176.768 175.800 0.157 0.000 1.105 114 F CA -0.519 57.601 58.000 0.201 0.000 1.087 114 F CB 1.698 40.829 39.000 0.217 0.000 1.143 114 F HN 0.455 nan 8.300 nan 0.000 0.491 115 T N 0.718 115.406 114.554 0.224 0.000 2.804 115 T HA 0.796 5.146 4.350 0.000 0.000 0.290 115 T C -0.706 174.055 174.700 0.102 0.000 1.099 115 T CA -1.260 60.919 62.100 0.131 0.000 1.011 115 T CB 2.463 71.315 68.868 -0.025 0.000 1.291 115 T HN 0.537 nan 8.240 nan 0.000 0.523 116 R N 0.333 120.881 120.500 0.081 0.000 2.575 116 R HA 0.574 4.914 4.340 0.000 0.000 0.293 116 R C -1.077 175.248 176.300 0.041 0.000 0.983 116 R CA -0.719 55.403 56.100 0.036 0.000 0.887 116 R CB 2.313 32.608 30.300 -0.007 0.000 1.184 116 R HN 0.700 nan 8.270 nan 0.000 0.445 117 E N 2.113 122.333 120.200 0.034 0.000 2.266 117 E HA 0.203 4.553 4.350 0.000 0.000 0.268 117 E C -1.114 175.538 176.600 0.087 0.000 0.879 117 E CA -0.944 55.496 56.400 0.067 0.000 0.762 117 E CB 2.213 31.942 29.700 0.048 0.000 1.199 117 E HN 0.292 nan 8.360 nan 0.000 0.422 118 F N 2.663 122.609 119.950 -0.006 0.000 2.607 118 F HA -0.026 4.502 4.527 0.000 0.000 0.374 118 F C 0.213 176.009 175.800 -0.006 0.000 1.104 118 F CA 0.441 58.437 58.000 -0.007 0.000 1.296 118 F CB 0.438 39.431 39.000 -0.011 0.000 1.085 118 F HN 0.264 nan 8.300 nan 0.000 0.584 119 D N 8.264 128.152 120.400 -0.854 0.000 2.453 119 D HA 0.312 4.953 4.640 0.000 0.000 0.238 119 D C -2.089 173.641 176.300 -0.950 0.000 1.088 119 D CA -2.338 51.286 54.000 -0.627 0.000 0.854 119 D CB 1.885 42.488 40.800 -0.329 0.000 1.076 119 D HN 0.210 nan 8.370 nan 0.000 0.533 120 P HA -0.078 nan 4.420 nan 0.000 0.219 120 P C 0.837 178.001 177.300 -0.226 0.000 1.146 120 P CA 0.748 63.660 63.100 -0.313 0.000 0.808 120 P CB 0.365 32.051 31.700 -0.023 0.000 0.779 121 N N -1.636 116.939 118.700 -0.209 0.000 2.457 121 N HA -0.045 4.695 4.740 0.000 0.000 0.180 121 N C 1.458 176.887 175.510 -0.135 0.000 1.050 121 N CA 1.685 54.657 53.050 -0.131 0.000 0.906 121 N CB -0.356 38.075 38.487 -0.093 0.000 0.968 121 N HN 0.331 nan 8.380 nan 0.000 0.445 122 T N -4.932 109.498 114.554 -0.207 0.000 2.964 122 T HA 0.323 4.673 4.350 0.000 0.000 0.249 122 T C 1.374 175.890 174.700 -0.307 0.000 1.000 122 T CA 0.766 62.778 62.100 -0.147 0.000 0.992 122 T CB 0.688 69.544 68.868 -0.019 0.000 1.087 122 T HN 0.150 nan 8.240 nan 0.000 0.489 123 G N 0.683 109.225 108.800 -0.430 0.000 2.157 123 G HA2 -0.173 3.787 3.960 0.000 0.000 0.248 123 G HA3 -0.173 3.787 3.960 0.000 0.000 0.248 123 G C -0.235 174.447 174.900 -0.364 0.000 0.979 123 G CA 0.281 45.159 45.100 -0.370 0.000 0.650 123 G HN 0.641 nan 8.290 nan 0.000 0.529 124 Y N 0.341 120.553 120.300 -0.148 0.000 2.633 124 Y HA 0.723 5.273 4.550 0.000 0.000 0.339 124 Y C 0.688 176.526 175.900 -0.102 0.000 1.045 124 Y CA -0.824 57.246 58.100 -0.049 0.000 1.098 124 Y CB 1.505 39.912 38.460 -0.089 0.000 1.296 124 Y HN 0.075 nan 8.280 nan 0.000 0.494 125 S N 2.031 117.826 115.700 0.158 0.000 2.523 125 S HA 0.346 4.816 4.470 0.000 0.000 0.275 125 S C -0.576 174.000 174.600 -0.040 0.000 1.281 125 S CA -0.810 57.424 58.200 0.056 0.000 1.050 125 S CB 0.296 63.509 63.200 0.022 0.000 0.937 125 S HN 0.353 nan 8.310 nan 0.000 0.492 126 E N 1.263 121.436 120.200 -0.044 0.000 2.263 126 E HA 0.330 4.680 4.350 0.000 0.000 0.264 126 E C -0.471 176.108 176.600 -0.035 0.000 0.923 126 E CA -1.099 55.273 56.400 -0.048 0.000 0.802 126 E CB 1.548 31.219 29.700 -0.048 0.000 1.228 126 E HN 0.427 nan 8.360 nan 0.000 0.417 127 L N 1.358 122.561 121.223 -0.033 0.000 2.540 127 L HA 0.055 4.395 4.340 0.000 0.000 0.276 127 L C -0.895 175.948 176.870 -0.045 0.000 1.212 127 L CA 0.259 55.072 54.840 -0.044 0.000 0.893 127 L CB 0.392 42.391 42.059 -0.101 0.000 1.138 127 L HN 0.205 nan 8.230 nan 0.000 0.491 128 V N 6.105 126.007 119.914 -0.019 0.000 2.483 128 V HA 0.428 4.548 4.120 0.000 0.000 0.297 128 V C -0.422 175.696 176.094 0.040 0.000 1.027 128 V CA -0.704 61.594 62.300 -0.003 0.000 0.855 128 V CB 1.869 33.693 31.823 0.001 0.000 0.995 128 V HN 0.562 nan 8.190 nan 0.000 0.424 129 V N 4.083 124.028 119.914 0.051 0.000 2.472 129 V HA 0.746 4.866 4.120 0.000 0.000 0.290 129 V C 0.157 176.348 176.094 0.162 0.000 1.037 129 V CA 0.014 62.422 62.300 0.181 0.000 0.908 129 V CB 1.798 33.705 31.823 0.139 0.000 0.985 129 V HN 0.963 nan 8.190 nan 0.000 0.454 130 S N 1.725 117.555 115.700 0.215 0.000 2.638 130 S HA 0.836 5.306 4.470 0.000 0.000 0.274 130 S C -0.353 174.312 174.600 0.109 0.000 1.157 130 S CA -0.416 57.853 58.200 0.115 0.000 0.826 130 S CB 1.932 65.160 63.200 0.046 0.000 1.139 130 S HN 1.069 nan 8.310 nan 0.000 0.474 131 A N 0.581 123.413 122.820 0.020 0.000 2.304 131 A HA 0.858 5.178 4.320 0.000 0.000 0.301 131 A C 0.173 177.749 177.584 -0.014 0.000 1.132 131 A CA -0.258 51.731 52.037 -0.080 0.000 0.819 131 A CB 0.305 19.242 19.000 -0.106 0.000 1.094 131 A HN 1.074 nan 8.150 nan 0.000 0.492 132 A N 0.000 122.785 122.820 -0.059 0.000 2.254 132 A HA 0.000 4.320 4.320 0.000 0.000 0.244 132 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 132 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 132 A HN 0.000 nan 8.150 nan 0.000 0.486