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 3o3w_1_A DATA FIRST_RESID 14 DATA SEQUENCE EPANPNEAYR HYXKKLSYET DIADLSIDIK KGYEGIIVVD VRDAEAYKEC DATA SEQUENCE HIPTAISIPG NKINEDTTKR LSKEKVIITY cWGPAcNGAT KAAAKFAQLG DATA SEQUENCE FRVKELIGGI EYWRKENG 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.605 176.600 0.009 0.000 1.382 14 E CA 0.000 56.405 56.400 0.009 0.000 0.976 14 E CB 0.000 29.705 29.700 0.008 0.000 0.812 15 P HA 0.756 nan 4.420 nan 0.000 0.310 15 P C 0.204 177.511 177.300 0.013 0.000 1.309 15 P CA 0.292 63.405 63.100 0.022 0.000 0.753 15 P CB 0.032 31.758 31.700 0.043 0.000 1.491 16 A N -0.457 122.375 122.820 0.021 0.000 2.330 16 A HA 0.407 4.727 4.320 -0.001 0.000 0.329 16 A C 0.091 177.697 177.584 0.037 0.000 1.135 16 A CA -0.705 51.336 52.037 0.007 0.000 0.817 16 A CB 0.374 19.350 19.000 -0.041 0.000 1.269 16 A HN 0.522 nan 8.150 nan 0.000 0.469 17 N N 1.238 119.956 118.700 0.029 0.000 2.407 17 N HA 0.098 4.837 4.740 -0.001 0.000 0.250 17 N C -1.703 173.849 175.510 0.070 0.000 1.236 17 N CA -1.139 51.937 53.050 0.042 0.000 0.879 17 N CB 0.567 39.073 38.487 0.032 0.000 1.088 17 N HN 0.286 nan 8.380 nan 0.000 0.450 18 P HA -0.149 nan 4.420 nan 0.000 0.215 18 P C 0.608 177.985 177.300 0.129 0.000 1.163 18 P CA 1.616 64.773 63.100 0.094 0.000 0.894 18 P CB 0.277 32.009 31.700 0.053 0.000 0.791 19 N N -1.007 117.753 118.700 0.100 0.000 2.084 19 N HA -0.156 4.583 4.740 -0.001 0.000 0.190 19 N C 1.747 177.349 175.510 0.153 0.000 1.030 19 N CA 1.094 54.223 53.050 0.131 0.000 0.849 19 N CB -0.712 37.826 38.487 0.085 0.000 1.012 19 N HN 0.300 nan 8.380 nan 0.000 0.423 20 E N 0.288 120.546 120.200 0.096 0.000 2.058 20 E HA -0.177 4.173 4.350 -0.001 0.000 0.194 20 E C 1.809 178.447 176.600 0.065 0.000 0.997 20 E CA 1.174 57.612 56.400 0.064 0.000 0.801 20 E CB -0.086 29.629 29.700 0.024 0.000 0.746 20 E HN 0.382 nan 8.360 nan 0.000 0.450 21 A N 0.416 123.289 122.820 0.088 0.000 1.877 21 A HA -0.222 4.097 4.320 -0.001 0.000 0.216 21 A C 2.078 179.791 177.584 0.213 0.000 1.186 21 A CA 1.597 53.684 52.037 0.082 0.000 0.620 21 A CB -1.076 18.075 19.000 0.251 0.000 0.822 21 A HN 0.568 nan 8.150 nan 0.000 0.443 22 Y N 0.730 121.138 120.300 0.180 0.000 2.114 22 Y HA -0.261 4.288 4.550 -0.001 0.000 0.282 22 Y C 2.521 178.499 175.900 0.130 0.000 1.165 22 Y CA 2.231 60.446 58.100 0.192 0.000 1.148 22 Y CB -0.412 38.118 38.460 0.117 0.000 0.972 22 Y HN 0.278 nan 8.280 nan 0.000 0.504 23 R N -1.478 119.040 120.500 0.030 0.000 2.096 23 R HA -0.208 4.132 4.340 -0.001 0.000 0.235 23 R C 2.167 178.413 176.300 -0.089 0.000 1.127 23 R CA 1.517 57.569 56.100 -0.080 0.000 0.968 23 R CB -0.653 29.660 30.300 0.021 0.000 0.861 23 R HN 0.504 nan 8.270 nan 0.000 0.440 24 H N -0.115 118.858 119.070 -0.161 0.000 2.293 24 H HA -0.099 4.457 4.556 -0.001 0.000 0.300 24 H C 0.115 175.312 175.328 -0.218 0.000 1.082 24 H CA 1.362 57.274 56.048 -0.227 0.000 1.308 24 H CB -0.211 29.316 29.762 -0.392 0.000 1.375 24 H HN -0.015 nan 8.280 nan 0.000 0.495 28 K N 2.131 122.451 120.400 -0.135 0.000 2.044 28 K HA -0.046 4.274 4.320 -0.001 0.000 0.210 28 K C 1.863 178.467 176.600 0.006 0.000 1.049 28 K CA 1.487 57.770 56.287 -0.006 0.000 0.927 28 K CB -0.091 32.331 32.500 -0.129 0.000 0.713 28 K HN 0.071 nan 8.250 nan 0.000 0.443 29 L N 1.026 122.219 121.223 -0.049 0.000 2.265 29 L HA -0.145 4.194 4.340 -0.001 0.000 0.215 29 L C 2.454 179.284 176.870 -0.066 0.000 1.117 29 L CA 1.369 56.190 54.840 -0.031 0.000 0.782 29 L CB -0.375 41.663 42.059 -0.035 0.000 0.914 29 L HN 0.360 nan 8.230 nan 0.000 0.441 30 S N -1.778 113.811 115.700 -0.185 0.000 2.496 30 S HA -0.069 4.400 4.470 -0.001 0.000 0.224 30 S C 1.632 176.114 174.600 -0.196 0.000 0.996 30 S CA 0.219 58.272 58.200 -0.245 0.000 0.927 30 S CB -0.222 62.733 63.200 -0.409 0.000 0.774 30 S HN 0.379 nan 8.310 nan 0.000 0.524 31 Y N 2.509 122.802 120.300 -0.012 0.000 2.503 31 Y HA 0.369 4.918 4.550 -0.001 0.000 0.277 31 Y C 1.107 177.013 175.900 0.010 0.000 1.102 31 Y CA -0.402 57.697 58.100 -0.002 0.000 1.261 31 Y CB 0.062 38.516 38.460 -0.010 0.000 1.096 31 Y HN 0.580 nan 8.280 nan 0.000 0.546 32 E N -1.017 119.280 120.200 0.162 0.000 2.359 32 E HA 0.566 4.916 4.350 -0.001 0.000 0.266 32 E C -0.929 175.721 176.600 0.084 0.000 0.920 32 E CA -0.962 55.505 56.400 0.113 0.000 0.788 32 E CB 2.605 32.371 29.700 0.109 0.000 1.279 32 E HN -0.101 nan 8.360 nan 0.000 0.438 33 T N 0.037 114.641 114.554 0.084 0.000 2.896 33 T HA 0.318 4.668 4.350 -0.001 0.000 0.297 33 T C -1.617 173.143 174.700 0.100 0.000 1.108 33 T CA -0.659 61.490 62.100 0.082 0.000 1.004 33 T CB 1.476 70.391 68.868 0.077 0.000 1.159 33 T HN 0.660 nan 8.240 nan 0.000 0.499 34 D N 2.663 123.125 120.400 0.103 0.000 2.506 34 D HA 0.319 4.958 4.640 -0.001 0.000 0.254 34 D C 1.588 177.977 176.300 0.149 0.000 1.089 34 D CA -0.827 53.249 54.000 0.127 0.000 1.050 34 D CB 0.464 41.326 40.800 0.104 0.000 1.221 34 D HN 0.342 nan 8.370 nan 0.000 0.589 35 I N 0.349 121.021 120.570 0.170 0.000 2.163 35 I HA -0.232 3.937 4.170 -0.001 0.000 0.243 35 I C 2.473 178.657 176.117 0.111 0.000 1.085 35 I CA 1.520 62.937 61.300 0.195 0.000 1.347 35 I CB -1.798 36.266 38.000 0.106 0.000 1.044 35 I HN 0.606 nan 8.210 nan 0.000 0.408 36 A N 1.164 124.011 122.820 0.045 0.000 1.851 36 A HA -0.245 4.074 4.320 -0.001 0.000 0.216 36 A C 2.026 179.641 177.584 0.053 0.000 1.195 36 A CA 2.297 54.343 52.037 0.015 0.000 0.622 36 A CB -0.876 18.124 19.000 0.001 0.000 0.831 36 A HN 0.366 nan 8.150 nan 0.000 0.444 37 D N -0.208 120.232 120.400 0.067 0.000 2.104 37 D HA -0.152 4.487 4.640 -0.001 0.000 0.194 37 D C 1.877 178.242 176.300 0.107 0.000 0.994 37 D CA 1.013 55.056 54.000 0.072 0.000 0.830 37 D CB -0.416 40.423 40.800 0.065 0.000 0.959 37 D HN 0.292 nan 8.370 nan 0.000 0.452 38 L N 0.520 121.831 121.223 0.147 0.000 2.046 38 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 38 L C 2.224 179.239 176.870 0.241 0.000 1.077 38 L CA 1.563 56.511 54.840 0.180 0.000 0.747 38 L CB -0.787 41.389 42.059 0.194 0.000 0.896 38 L HN 0.027 nan 8.230 nan 0.000 0.432 39 S N 0.034 115.914 115.700 0.300 0.000 2.359 39 S HA -0.176 4.293 4.470 -0.001 0.000 0.224 39 S C 2.024 176.717 174.600 0.154 0.000 1.035 39 S CA 1.371 59.734 58.200 0.272 0.000 1.018 39 S CB -0.094 63.126 63.200 0.033 0.000 0.876 39 S HN 0.401 nan 8.310 nan 0.000 0.448 40 I N 2.375 123.003 120.570 0.098 0.000 2.179 40 I HA -0.135 4.035 4.170 -0.001 0.000 0.242 40 I C 2.161 178.329 176.117 0.085 0.000 1.088 40 I CA 1.383 62.723 61.300 0.065 0.000 1.357 40 I CB -1.666 36.355 38.000 0.035 0.000 1.051 40 I HN 0.358 nan 8.210 nan 0.000 0.409 41 D N 1.001 121.469 120.400 0.115 0.000 2.092 41 D HA -0.179 4.461 4.640 -0.001 0.000 0.193 41 D C 2.366 178.767 176.300 0.168 0.000 0.994 41 D CA 1.387 55.485 54.000 0.163 0.000 0.828 41 D CB -0.109 40.829 40.800 0.229 0.000 0.963 41 D HN 0.335 nan 8.370 nan 0.000 0.450 42 I N 0.724 121.384 120.570 0.149 0.000 2.163 42 I HA -0.277 3.892 4.170 -0.001 0.000 0.243 42 I C 2.462 178.647 176.117 0.113 0.000 1.085 42 I CA 0.931 62.306 61.300 0.126 0.000 1.347 42 I CB -0.244 37.838 38.000 0.136 0.000 1.044 42 I HN -0.082 nan 8.210 nan 0.000 0.408 43 K N 2.293 122.761 120.400 0.113 0.000 2.034 43 K HA -0.226 4.093 4.320 -0.001 0.000 0.214 43 K C 1.552 178.193 176.600 0.068 0.000 1.051 43 K CA 1.993 58.330 56.287 0.082 0.000 0.931 43 K CB -0.263 32.275 32.500 0.064 0.000 0.715 43 K HN 0.325 nan 8.250 nan 0.000 0.446 44 K N -0.640 119.801 120.400 0.069 0.000 2.551 44 K HA 0.262 4.581 4.320 -0.001 0.000 0.204 44 K C 0.393 177.046 176.600 0.087 0.000 1.033 44 K CA 0.470 56.793 56.287 0.059 0.000 1.187 44 K CB -0.464 32.057 32.500 0.035 0.000 0.900 44 K HN 0.195 nan 8.250 nan 0.000 0.499 45 G N 1.854 110.714 108.800 0.099 0.000 2.306 45 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.274 45 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.274 45 G C -0.851 174.146 174.900 0.161 0.000 0.890 45 G CA 0.164 45.328 45.100 0.106 0.000 1.298 45 G HN 0.520 nan 8.290 nan 0.000 0.445 46 Y N 0.683 120.995 120.300 0.021 0.000 2.436 46 Y HA 0.368 4.917 4.550 -0.001 0.000 0.343 46 Y C 1.125 177.032 175.900 0.013 0.000 1.008 46 Y CA -1.189 56.921 58.100 0.016 0.000 1.241 46 Y CB 0.628 39.098 38.460 0.017 0.000 1.153 46 Y HN 0.507 nan 8.280 nan 0.000 0.521 47 E N 2.862 123.022 120.200 -0.067 0.000 2.445 47 E HA 0.107 4.456 4.350 -0.001 0.000 0.189 47 E C 1.323 177.669 176.600 -0.424 0.000 1.069 47 E CA 0.415 56.704 56.400 -0.185 0.000 0.871 47 E CB 0.287 29.961 29.700 -0.043 0.000 0.991 47 E HN 0.935 nan 8.360 nan 0.000 0.481 48 G N 1.331 109.448 108.800 -1.138 0.000 3.189 48 G HA2 0.222 4.181 3.960 -0.001 0.000 0.225 48 G HA3 0.222 4.181 3.960 -0.001 0.000 0.225 48 G C 0.505 175.016 174.900 -0.647 0.000 1.159 48 G CA -0.129 44.358 45.100 -1.022 0.000 0.763 48 G HN 0.231 nan 8.290 nan 0.000 0.549 49 I N -3.077 117.183 120.570 -0.516 0.000 2.969 49 I HA 0.689 4.859 4.170 -0.001 0.000 0.307 49 I C -1.318 174.696 176.117 -0.171 0.000 1.149 49 I CA -1.740 59.411 61.300 -0.247 0.000 1.008 49 I CB 2.542 40.454 38.000 -0.147 0.000 1.232 49 I HN -0.247 nan 8.210 nan 0.000 0.435 50 I N 4.203 124.689 120.570 -0.140 0.000 2.521 50 I HA 0.274 4.443 4.170 -0.001 0.000 0.277 50 I C -0.674 175.357 176.117 -0.143 0.000 1.054 50 I CA -0.839 60.381 61.300 -0.134 0.000 1.117 50 I CB 1.820 39.733 38.000 -0.145 0.000 1.217 50 I HN 0.316 nan 8.210 nan 0.000 0.469 51 V N 6.951 126.811 119.914 -0.091 0.000 2.439 51 V HA 0.156 4.275 4.120 -0.001 0.000 0.271 51 V C 0.318 176.378 176.094 -0.056 0.000 1.040 51 V CA -0.216 62.056 62.300 -0.048 0.000 1.002 51 V CB 1.097 32.912 31.823 -0.013 0.000 1.000 51 V HN 0.367 nan 8.190 nan 0.000 0.477 52 V N 4.298 124.143 119.914 -0.114 0.000 2.459 52 V HA 0.380 4.499 4.120 -0.001 0.000 0.295 52 V C -0.071 175.810 176.094 -0.354 0.000 1.029 52 V CA -0.696 61.489 62.300 -0.191 0.000 0.874 52 V CB 1.970 33.669 31.823 -0.208 0.000 0.985 52 V HN 0.822 nan 8.190 nan 0.000 0.438 53 D N 3.226 123.366 120.400 -0.433 0.000 2.359 53 D HA 0.258 4.897 4.640 -0.001 0.000 0.230 53 D C 0.585 176.596 176.300 -0.482 0.000 1.118 53 D CA -0.128 53.415 54.000 -0.761 0.000 0.844 53 D CB 2.115 42.703 40.800 -0.354 0.000 1.059 53 D HN 0.274 nan 8.370 nan 0.000 0.493 54 V N 4.462 124.087 119.914 -0.482 0.000 3.306 54 V HA -0.007 4.113 4.120 -0.001 0.000 0.264 54 V C 1.408 177.375 176.094 -0.213 0.000 1.149 54 V CA 0.555 62.698 62.300 -0.262 0.000 1.143 54 V CB -0.438 31.278 31.823 -0.177 0.000 0.767 54 V HN 0.400 nan 8.190 nan 0.000 0.476 55 R N 0.768 121.091 120.500 -0.295 0.000 2.822 55 R HA 0.115 4.454 4.340 -0.001 0.000 0.277 55 R C 0.075 176.333 176.300 -0.069 0.000 1.102 55 R CA -0.286 55.698 56.100 -0.193 0.000 1.207 55 R CB 0.072 30.090 30.300 -0.470 0.000 1.139 55 R HN 0.224 nan 8.270 nan 0.000 0.557 56 D N 0.006 120.439 120.400 0.055 0.000 2.378 56 D HA -0.006 4.633 4.640 -0.001 0.000 0.238 56 D C 0.990 177.317 176.300 0.046 0.000 1.180 56 D CA 0.345 54.378 54.000 0.056 0.000 0.895 56 D CB 0.732 41.600 40.800 0.114 0.000 1.192 56 D HN 0.603 nan 8.370 nan 0.000 0.438 57 A N 1.634 124.465 122.820 0.018 0.000 1.908 57 A HA -0.254 4.066 4.320 -0.001 0.000 0.218 57 A C 1.932 179.580 177.584 0.106 0.000 1.181 57 A CA 1.887 53.938 52.037 0.023 0.000 0.627 57 A CB -0.416 18.578 19.000 -0.009 0.000 0.818 57 A HN 0.573 nan 8.150 nan 0.000 0.445 58 E N 0.293 120.555 120.200 0.103 0.000 2.051 58 E HA -0.072 4.277 4.350 -0.001 0.000 0.192 58 E C 2.065 178.760 176.600 0.158 0.000 0.991 58 E CA 1.683 58.156 56.400 0.121 0.000 0.799 58 E CB -0.592 29.171 29.700 0.106 0.000 0.748 58 E HN 0.462 nan 8.360 nan 0.000 0.449 59 A N -0.323 122.610 122.820 0.189 0.000 1.908 59 A HA -0.209 4.111 4.320 -0.001 0.000 0.218 59 A C 2.287 179.942 177.584 0.119 0.000 1.181 59 A CA 1.716 53.876 52.037 0.204 0.000 0.627 59 A CB -1.100 18.044 19.000 0.239 0.000 0.818 59 A HN 0.544 nan 8.150 nan 0.000 0.445 60 Y N 0.187 120.482 120.300 -0.008 0.000 2.293 60 Y HA -0.105 4.444 4.550 -0.001 0.000 0.291 60 Y C 2.234 178.219 175.900 0.142 0.000 1.137 60 Y CA 2.129 60.239 58.100 0.016 0.000 1.202 60 Y CB -0.146 38.258 38.460 -0.094 0.000 0.990 60 Y HN 0.267 nan 8.280 nan 0.000 0.537 61 K N 0.052 120.608 120.400 0.259 0.000 2.228 61 K HA -0.119 4.200 4.320 -0.001 0.000 0.202 61 K C 1.841 178.483 176.600 0.070 0.000 1.051 61 K CA 1.289 57.686 56.287 0.183 0.000 0.960 61 K CB 0.026 32.630 32.500 0.173 0.000 0.743 61 K HN 0.426 nan 8.250 nan 0.000 0.458 62 E N -0.601 119.639 120.200 0.067 0.000 2.107 62 E HA -0.094 4.255 4.350 -0.001 0.000 0.191 62 E C 0.284 176.872 176.600 -0.020 0.000 0.982 62 E CA 0.898 57.323 56.400 0.042 0.000 0.809 62 E CB 0.189 29.940 29.700 0.086 0.000 0.756 62 E HN 0.434 nan 8.360 nan 0.000 0.459 63 C N -0.468 118.793 119.300 -0.066 0.000 3.099 63 C HA 0.569 5.029 4.460 -0.001 0.000 0.357 63 C C -1.517 173.353 174.990 -0.200 0.000 1.171 63 C CA -1.113 57.795 59.018 -0.184 0.000 1.129 63 C CB 0.425 28.114 27.740 -0.085 0.000 1.420 63 C HN 0.529 nan 8.230 nan 0.000 0.510 64 H N 0.378 119.291 119.070 -0.262 0.000 2.967 64 H HA 0.737 5.293 4.556 -0.001 0.000 0.318 64 H C -1.045 174.124 175.328 -0.264 0.000 1.375 64 H CA -1.046 54.837 56.048 -0.276 0.000 1.132 64 H CB 0.263 29.690 29.762 -0.558 0.000 1.848 64 H HN 0.835 nan 8.280 nan 0.000 0.524 65 I N 1.961 122.440 120.570 -0.151 0.000 2.648 65 I HA 0.133 4.302 4.170 -0.001 0.000 0.284 65 I C -2.053 173.983 176.117 -0.136 0.000 1.153 65 I CA -1.551 59.432 61.300 -0.527 0.000 1.426 65 I CB 0.399 37.716 38.000 -1.139 0.000 1.381 65 I HN 0.420 nan 8.210 nan 0.000 0.571 66 P HA -0.076 nan 4.420 nan 0.000 0.262 66 P C 0.530 177.844 177.300 0.023 0.000 1.182 66 P CA 0.741 63.842 63.100 0.001 0.000 0.761 66 P CB 0.304 32.036 31.700 0.053 0.000 0.795 67 T N -0.941 113.664 114.554 0.086 0.000 6.157 67 T HA -0.247 4.102 4.350 -0.001 0.000 0.281 67 T C 0.224 174.951 174.700 0.043 0.000 2.039 67 T CA 0.649 62.785 62.100 0.061 0.000 3.312 67 T CB -2.365 66.521 68.868 0.030 0.000 1.589 67 T HN 0.631 nan 8.240 nan 0.000 1.129 68 A N 1.077 123.940 122.820 0.072 0.000 2.316 68 A HA 0.800 5.119 4.320 -0.001 0.000 0.284 68 A C 0.695 178.305 177.584 0.044 0.000 1.115 68 A CA -0.571 51.503 52.037 0.062 0.000 0.812 68 A CB 0.418 19.521 19.000 0.171 0.000 1.064 68 A HN 1.329 nan 8.150 nan 0.000 0.489 69 I N -0.510 120.037 120.570 -0.038 0.000 2.793 69 I HA 0.694 4.863 4.170 -0.001 0.000 0.313 69 I C 0.178 176.061 176.117 -0.390 0.000 0.998 69 I CA -0.556 60.643 61.300 -0.168 0.000 1.140 69 I CB 1.946 39.853 38.000 -0.155 0.000 1.327 69 I HN 0.437 nan 8.210 nan 0.000 0.491 70 S N 4.755 120.003 115.700 -0.753 0.000 2.422 70 S HA 0.653 5.122 4.470 -0.001 0.000 0.308 70 S C -0.616 173.715 174.600 -0.448 0.000 1.097 70 S CA -0.584 57.087 58.200 -0.883 0.000 1.099 70 S CB 0.012 62.318 63.200 -1.489 0.000 0.976 70 S HN 0.558 nan 8.310 nan 0.000 0.471 71 I N 6.410 126.790 120.570 -0.318 0.000 2.649 71 I HA 0.271 4.440 4.170 -0.001 0.000 0.275 71 I C -2.566 173.444 176.117 -0.179 0.000 1.180 71 I CA -1.913 59.263 61.300 -0.206 0.000 1.049 71 I CB 2.081 40.008 38.000 -0.122 0.000 1.234 71 I HN 0.419 nan 8.210 nan 0.000 0.506 72 P HA -0.046 nan 4.420 nan 0.000 0.263 72 P C 1.202 178.429 177.300 -0.122 0.000 1.175 72 P CA 0.506 63.528 63.100 -0.130 0.000 0.761 72 P CB 0.867 32.508 31.700 -0.099 0.000 0.794 73 G N 3.892 112.630 108.800 -0.103 0.000 2.599 73 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.219 73 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.219 73 G C 0.769 175.603 174.900 -0.110 0.000 1.193 73 G CA 0.967 46.006 45.100 -0.101 0.000 0.778 73 G HN 0.680 nan 8.290 nan 0.000 0.589 74 N N -0.185 118.467 118.700 -0.080 0.000 2.466 74 N HA 0.116 4.855 4.740 -0.001 0.000 0.211 74 N C 0.860 176.317 175.510 -0.088 0.000 1.256 74 N CA 0.499 53.504 53.050 -0.076 0.000 0.840 74 N CB 0.369 38.827 38.487 -0.049 0.000 1.079 74 N HN 0.484 nan 8.380 nan 0.000 0.466 75 K N 0.143 120.474 120.400 -0.115 0.000 2.553 75 K HA 0.276 4.595 4.320 -0.001 0.000 0.205 75 K C -0.608 175.896 176.600 -0.158 0.000 1.168 75 K CA -0.272 55.945 56.287 -0.117 0.000 1.043 75 K CB 0.516 32.953 32.500 -0.104 0.000 0.967 75 K HN 0.134 nan 8.250 nan 0.000 0.585 76 I N 4.036 124.477 120.570 -0.214 0.000 2.379 76 I HA 0.085 4.254 4.170 -0.001 0.000 0.290 76 I C -0.117 175.836 176.117 -0.273 0.000 1.063 76 I CA -0.082 61.020 61.300 -0.330 0.000 1.351 76 I CB 0.264 37.933 38.000 -0.551 0.000 1.410 76 I HN 0.308 nan 8.210 nan 0.000 0.505 77 N N 4.072 122.638 118.700 -0.223 0.000 3.364 77 N HA 0.203 4.943 4.740 -0.001 0.000 0.294 77 N C -0.122 175.336 175.510 -0.087 0.000 1.562 77 N CA -0.799 52.167 53.050 -0.139 0.000 0.862 77 N CB 1.058 39.489 38.487 -0.095 0.000 1.691 77 N HN 0.348 nan 8.380 nan 0.000 0.572 78 E N -0.310 119.872 120.200 -0.031 0.000 2.347 78 E HA -0.068 4.281 4.350 -0.001 0.000 0.196 78 E C 0.047 176.652 176.600 0.009 0.000 1.008 78 E CA 0.899 57.311 56.400 0.019 0.000 0.852 78 E CB -0.025 29.691 29.700 0.026 0.000 0.783 78 E HN 0.390 nan 8.360 nan 0.000 0.505 79 D N 0.024 120.412 120.400 -0.020 0.000 2.194 79 D HA -0.068 4.572 4.640 -0.001 0.000 0.204 79 D C 1.618 177.902 176.300 -0.027 0.000 0.964 79 D CA 1.177 55.164 54.000 -0.021 0.000 0.846 79 D CB -0.039 40.743 40.800 -0.031 0.000 0.962 79 D HN 0.137 nan 8.370 nan 0.000 0.490 80 T N -1.533 112.991 114.554 -0.049 0.000 3.060 80 T HA 0.022 4.372 4.350 -0.001 0.000 0.249 80 T C 1.526 176.198 174.700 -0.047 0.000 1.079 80 T CA 0.688 62.751 62.100 -0.063 0.000 1.013 80 T CB 0.133 68.939 68.868 -0.103 0.000 0.975 80 T HN 0.166 nan 8.240 nan 0.000 0.518 81 T N -0.459 114.088 114.554 -0.011 0.000 3.084 81 T HA 0.232 4.582 4.350 -0.001 0.000 0.270 81 T C 1.552 176.361 174.700 0.183 0.000 1.008 81 T CA -0.575 61.554 62.100 0.048 0.000 0.900 81 T CB 0.003 68.861 68.868 -0.016 0.000 1.084 81 T HN 0.482 nan 8.240 nan 0.000 0.538 82 K N 1.684 122.147 120.400 0.105 0.000 2.148 82 K HA 0.039 4.358 4.320 -0.001 0.000 0.204 82 K C 2.077 178.730 176.600 0.088 0.000 1.050 82 K CA 0.481 56.827 56.287 0.098 0.000 0.942 82 K CB -0.136 32.393 32.500 0.048 0.000 0.724 82 K HN 0.198 nan 8.250 nan 0.000 0.446 83 R N 0.773 121.312 120.500 0.065 0.000 2.299 83 R HA 0.220 4.559 4.340 -0.001 0.000 0.197 83 R C 0.166 176.507 176.300 0.068 0.000 0.971 83 R CA -0.032 56.096 56.100 0.047 0.000 1.030 83 R CB -0.070 30.240 30.300 0.017 0.000 0.932 83 R HN 0.171 nan 8.270 nan 0.000 0.477 84 L N 0.965 122.263 121.223 0.126 0.000 2.305 84 L HA 0.151 4.490 4.340 -0.001 0.000 0.281 84 L C 0.519 177.541 176.870 0.253 0.000 1.085 84 L CA -0.339 54.601 54.840 0.167 0.000 0.813 84 L CB 1.582 43.730 42.059 0.148 0.000 1.157 84 L HN -0.074 nan 8.230 nan 0.000 0.436 85 S N 2.390 118.184 115.700 0.156 0.000 2.481 85 S HA 0.097 4.566 4.470 -0.001 0.000 0.276 85 S C 0.930 175.594 174.600 0.106 0.000 1.247 85 S CA -0.461 57.795 58.200 0.094 0.000 1.053 85 S CB 0.401 63.621 63.200 0.033 0.000 0.925 85 S HN 0.606 nan 8.310 nan 0.000 0.491 86 K N 3.041 123.411 120.400 -0.051 0.000 2.555 86 K HA 0.034 4.353 4.320 -0.001 0.000 0.193 86 K C 0.918 177.467 176.600 -0.086 0.000 1.032 86 K CA 0.370 56.530 56.287 -0.211 0.000 1.004 86 K CB 0.154 32.388 32.500 -0.443 0.000 0.804 86 K HN 0.630 nan 8.250 nan 0.000 0.496 87 E N 0.775 120.954 120.200 -0.035 0.000 2.385 87 E HA 0.004 4.354 4.350 -0.001 0.000 0.194 87 E C 0.144 176.733 176.600 -0.018 0.000 1.013 87 E CA 0.642 57.027 56.400 -0.026 0.000 0.866 87 E CB 0.308 29.995 29.700 -0.022 0.000 0.832 87 E HN 0.245 nan 8.360 nan 0.000 0.500 88 K N 0.587 120.982 120.400 -0.007 0.000 2.168 88 K HA 0.443 4.762 4.320 -0.001 0.000 0.239 88 K C -0.363 176.233 176.600 -0.006 0.000 0.999 88 K CA -0.684 55.581 56.287 -0.038 0.000 0.900 88 K CB 2.231 34.691 32.500 -0.067 0.000 1.111 88 K HN -0.240 nan 8.250 nan 0.000 0.452 89 V N 2.886 122.772 119.914 -0.046 0.000 2.383 89 V HA 0.165 4.285 4.120 -0.001 0.000 0.275 89 V C -0.152 175.892 176.094 -0.083 0.000 1.036 89 V CA -0.715 61.568 62.300 -0.027 0.000 0.889 89 V CB 0.781 32.599 31.823 -0.010 0.000 0.985 89 V HN 0.505 nan 8.190 nan 0.000 0.459 90 I N 6.136 126.629 120.570 -0.127 0.000 2.529 90 I HA 0.253 4.422 4.170 -0.001 0.000 0.284 90 I C 0.181 176.150 176.117 -0.246 0.000 1.082 90 I CA 0.482 61.593 61.300 -0.316 0.000 1.406 90 I CB 0.724 38.285 38.000 -0.733 0.000 1.405 90 I HN 0.411 nan 8.210 nan 0.000 0.548 91 I N 5.989 126.428 120.570 -0.219 0.000 2.437 91 I HA 0.210 4.379 4.170 -0.001 0.000 0.279 91 I C 0.102 176.166 176.117 -0.088 0.000 1.028 91 I CA -0.554 60.683 61.300 -0.106 0.000 1.142 91 I CB 1.168 39.146 38.000 -0.036 0.000 1.266 91 I HN 0.595 nan 8.210 nan 0.000 0.461 92 T N 2.972 117.478 114.554 -0.079 0.000 2.899 92 T HA 0.633 4.982 4.350 -0.001 0.000 0.284 92 T C -0.680 174.064 174.700 0.074 0.000 1.004 92 T CA -0.358 61.712 62.100 -0.050 0.000 1.043 92 T CB 1.581 70.443 68.868 -0.010 0.000 1.013 92 T HN 0.484 nan 8.240 nan 0.000 0.518 93 Y N -1.061 119.193 120.300 -0.077 0.000 2.521 93 Y HA 0.658 5.208 4.550 -0.001 0.000 0.328 93 Y C -0.650 175.182 175.900 -0.112 0.000 1.151 93 Y CA -1.757 56.292 58.100 -0.085 0.000 1.054 93 Y CB 0.481 38.875 38.460 -0.110 0.000 1.338 93 Y HN 0.997 nan 8.280 nan 0.000 0.453 94 c N 2.755 121.393 118.600 0.063 0.000 2.942 94 c HA 0.498 5.068 4.570 -0.001 0.000 0.353 94 c C 1.159 175.254 174.090 0.008 0.000 2.933 94 c CA -0.528 55.767 56.329 -0.056 0.000 1.840 94 c CB 0.018 42.552 42.510 0.040 0.000 2.833 94 c HN 1.099 nan 8.230 nan 0.000 0.440 95 W N 0.935 122.286 121.300 0.085 0.000 2.381 95 W HA 0.333 4.992 4.660 -0.001 0.000 0.321 95 W C 1.357 177.906 176.519 0.050 0.000 1.196 95 W CA 1.822 59.217 57.345 0.084 0.000 1.304 95 W CB -0.722 28.769 29.460 0.052 0.000 1.166 95 W HN 0.978 nan 8.180 nan 0.000 0.473 96 G N -3.232 105.717 108.800 0.249 0.000 2.650 96 G HA2 0.254 4.213 3.960 -0.001 0.000 0.310 96 G HA3 0.254 4.213 3.960 -0.001 0.000 0.310 96 G C -2.468 172.404 174.900 -0.046 0.000 1.270 96 G CA -0.533 44.593 45.100 0.044 0.000 0.810 96 G HN -0.359 nan 8.290 nan 0.000 0.493 97 P HA 0.069 nan 4.420 nan 0.000 0.220 97 P C 1.606 178.906 177.300 -0.000 0.000 1.148 97 P CA 1.804 64.852 63.100 -0.087 0.000 0.803 97 P CB 0.237 31.905 31.700 -0.054 0.000 0.782 98 A N -1.939 120.896 122.820 0.025 0.000 2.238 98 A HA 0.035 4.355 4.320 -0.001 0.000 0.208 98 A C 1.060 178.670 177.584 0.043 0.000 1.177 98 A CA 0.105 52.162 52.037 0.033 0.000 0.804 98 A CB -1.084 17.934 19.000 0.030 0.000 0.823 98 A HN 0.326 nan 8.150 nan 0.000 0.482 99 c N -0.810 117.828 118.600 0.064 0.000 2.365 99 c HA 0.492 5.062 4.570 -0.001 0.000 0.349 99 c C 1.259 175.384 174.090 0.058 0.000 1.191 99 c CA -0.538 55.842 56.329 0.086 0.000 2.114 99 c CB 0.287 42.901 42.510 0.173 0.000 2.367 99 c HN 0.634 nan 8.230 nan 0.000 0.530 100 N N 1.230 119.961 118.700 0.053 0.000 2.294 100 N HA 0.103 4.843 4.740 -0.001 0.000 0.186 100 N C 1.781 177.310 175.510 0.031 0.000 1.107 100 N CA 0.649 53.718 53.050 0.033 0.000 0.884 100 N CB 0.131 38.632 38.487 0.022 0.000 1.030 100 N HN 0.944 nan 8.380 nan 0.000 0.482 101 G N 1.729 110.555 108.800 0.043 0.000 2.649 101 G HA2 -0.400 3.559 3.960 -0.001 0.000 0.220 101 G HA3 -0.400 3.559 3.960 -0.001 0.000 0.220 101 G C 1.550 176.456 174.900 0.010 0.000 1.189 101 G CA 1.425 46.539 45.100 0.024 0.000 0.777 101 G HN 0.374 nan 8.290 nan 0.000 0.602 102 A N -0.398 122.433 122.820 0.018 0.000 1.908 102 A HA -0.035 4.284 4.320 -0.001 0.000 0.218 102 A C 2.567 180.172 177.584 0.035 0.000 1.181 102 A CA 2.681 54.733 52.037 0.025 0.000 0.627 102 A CB -0.993 18.033 19.000 0.043 0.000 0.818 102 A HN 0.366 nan 8.150 nan 0.000 0.445 103 T N -0.113 114.456 114.554 0.026 0.000 2.701 103 T HA -0.113 4.237 4.350 -0.001 0.000 0.263 103 T C 1.956 176.665 174.700 0.015 0.000 1.040 103 T CA 1.626 63.737 62.100 0.017 0.000 1.147 103 T CB -0.199 68.671 68.868 0.005 0.000 0.865 103 T HN 0.528 nan 8.240 nan 0.000 0.426 104 K N 1.233 121.638 120.400 0.009 0.000 1.991 104 K HA -0.062 4.257 4.320 -0.001 0.000 0.212 104 K C 2.712 179.310 176.600 -0.002 0.000 1.049 104 K CA 1.379 57.664 56.287 -0.003 0.000 0.932 104 K CB -0.435 32.059 32.500 -0.010 0.000 0.717 104 K HN 0.274 nan 8.250 nan 0.000 0.441 105 A N 1.573 124.398 122.820 0.009 0.000 1.917 105 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 105 A C 2.400 180.073 177.584 0.148 0.000 1.182 105 A CA 2.116 54.169 52.037 0.027 0.000 0.633 105 A CB -0.881 18.160 19.000 0.068 0.000 0.819 105 A HN 0.393 nan 8.150 nan 0.000 0.448 106 A N -0.220 122.691 122.820 0.152 0.000 1.948 106 A HA 0.064 4.383 4.320 -0.001 0.000 0.220 106 A C 2.508 180.180 177.584 0.146 0.000 1.177 106 A CA 2.396 54.538 52.037 0.175 0.000 0.636 106 A CB -1.039 18.017 19.000 0.092 0.000 0.815 106 A HN 1.148 nan 8.150 nan 0.000 0.449 107 A N -0.182 122.679 122.820 0.068 0.000 1.877 107 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 107 A C 2.105 179.708 177.584 0.033 0.000 1.186 107 A CA 1.787 53.847 52.037 0.038 0.000 0.620 107 A CB -0.455 18.547 19.000 0.003 0.000 0.822 107 A HN 0.560 nan 8.150 nan 0.000 0.443 108 K N -1.482 118.903 120.400 -0.025 0.000 2.097 108 K HA -0.109 4.210 4.320 -0.001 0.000 0.206 108 K C 1.643 178.179 176.600 -0.106 0.000 1.049 108 K CA 1.512 57.731 56.287 -0.114 0.000 0.933 108 K CB -0.336 32.019 32.500 -0.243 0.000 0.717 108 K HN 0.469 nan 8.250 nan 0.000 0.442 109 F N 1.023 120.964 119.950 -0.014 0.000 2.128 109 F HA -0.088 4.438 4.527 -0.001 0.000 0.295 109 F C 2.534 178.426 175.800 0.153 0.000 1.100 109 F CA 1.128 59.134 58.000 0.011 0.000 1.260 109 F CB -0.629 38.324 39.000 -0.078 0.000 1.009 109 F HN -0.008 nan 8.300 nan 0.000 0.476 110 A N -0.751 122.244 122.820 0.290 0.000 1.972 110 A HA -0.252 4.067 4.320 -0.001 0.000 0.219 110 A C 2.152 179.830 177.584 0.156 0.000 1.169 110 A CA 1.722 53.884 52.037 0.208 0.000 0.635 110 A CB -0.853 18.233 19.000 0.144 0.000 0.810 110 A HN 0.483 nan 8.150 nan 0.000 0.446 111 Q N -0.683 119.188 119.800 0.119 0.000 2.230 111 Q HA 0.054 4.394 4.340 -0.001 0.000 0.202 111 Q C 1.238 177.294 176.000 0.093 0.000 0.963 111 Q CA 0.675 56.522 55.803 0.074 0.000 0.866 111 Q CB -0.091 28.665 28.738 0.031 0.000 0.931 111 Q HN 0.671 nan 8.270 nan 0.000 0.452 112 L N -0.466 120.860 121.223 0.172 0.000 2.627 112 L HA 0.208 4.547 4.340 -0.001 0.000 0.232 112 L C 0.903 177.889 176.870 0.193 0.000 1.150 112 L CA 0.397 55.372 54.840 0.225 0.000 0.917 112 L CB 0.162 42.440 42.059 0.366 0.000 1.104 112 L HN 0.435 nan 8.230 nan 0.000 0.445 113 G N -0.363 108.516 108.800 0.131 0.000 2.147 113 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.244 113 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.244 113 G C 0.001 174.841 174.900 -0.101 0.000 1.005 113 G CA -0.284 44.809 45.100 -0.011 0.000 0.713 113 G HN 0.193 nan 8.290 nan 0.000 0.515 114 F N -0.858 119.145 119.950 0.088 0.000 2.399 114 F HA 0.712 5.238 4.527 -0.001 0.000 0.328 114 F C 1.015 176.845 175.800 0.049 0.000 1.084 114 F CA -1.158 56.887 58.000 0.076 0.000 1.053 114 F CB 1.149 40.231 39.000 0.136 0.000 1.209 114 F HN -0.064 nan 8.300 nan 0.000 0.502 115 R N 2.027 122.646 120.500 0.198 0.000 3.266 115 R HA 0.336 4.676 4.340 -0.001 0.000 0.224 115 R C -0.985 175.369 176.300 0.090 0.000 1.525 115 R CA -0.167 55.998 56.100 0.109 0.000 1.364 115 R CB -0.360 29.975 30.300 0.058 0.000 1.276 115 R HN 0.508 nan 8.270 nan 0.000 0.660 116 V N 2.453 122.431 119.914 0.107 0.000 2.953 116 V HA 0.450 4.569 4.120 -0.001 0.000 0.304 116 V C -0.404 175.722 176.094 0.055 0.000 1.073 116 V CA -0.299 62.022 62.300 0.035 0.000 1.064 116 V CB 1.262 33.138 31.823 0.089 0.000 1.047 116 V HN 0.663 nan 8.190 nan 0.000 0.478 117 K N 3.472 123.883 120.400 0.018 0.000 2.589 117 K HA 0.334 4.653 4.320 -0.001 0.000 0.253 117 K C -0.912 175.713 176.600 0.041 0.000 0.974 117 K CA -0.558 55.763 56.287 0.056 0.000 0.835 117 K CB 1.433 33.960 32.500 0.044 0.000 1.272 117 K HN 0.901 nan 8.250 nan 0.000 0.444 118 E N 3.540 123.781 120.200 0.068 0.000 2.313 118 E HA 0.241 4.590 4.350 -0.001 0.000 0.272 118 E C -0.776 175.867 176.600 0.072 0.000 1.038 118 E CA -0.900 55.537 56.400 0.061 0.000 0.863 118 E CB 1.291 31.026 29.700 0.059 0.000 1.060 118 E HN 0.255 nan 8.360 nan 0.000 0.402 119 L N 4.640 125.911 121.223 0.081 0.000 2.270 119 L HA 0.279 4.618 4.340 -0.001 0.000 0.286 119 L C -0.393 176.521 176.870 0.073 0.000 1.059 119 L CA -0.573 54.319 54.840 0.087 0.000 0.839 119 L CB 0.363 42.477 42.059 0.093 0.000 1.221 119 L HN 0.597 nan 8.230 nan 0.000 0.431 120 I N 2.972 123.586 120.570 0.072 0.000 2.598 120 I HA 0.539 4.708 4.170 -0.001 0.000 0.284 120 I C 1.055 177.165 176.117 -0.012 0.000 1.140 120 I CA 0.540 61.864 61.300 0.040 0.000 1.420 120 I CB 0.132 38.181 38.000 0.082 0.000 1.387 120 I HN 0.825 nan 8.210 nan 0.000 0.553 121 G N 3.276 111.926 108.800 -0.250 0.000 2.436 121 G HA2 0.035 3.994 3.960 -0.001 0.000 0.204 121 G HA3 0.035 3.994 3.960 -0.001 0.000 0.204 121 G C 0.795 175.465 174.900 -0.382 0.000 1.026 121 G CA -0.121 44.513 45.100 -0.778 0.000 0.658 121 G HN 1.990 nan 8.290 nan 0.000 0.499 122 G N 0.466 109.223 108.800 -0.072 0.000 2.601 122 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.261 122 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.261 122 G C 0.955 175.890 174.900 0.058 0.000 1.289 122 G CA 0.326 45.454 45.100 0.048 0.000 0.920 122 G HN 1.011 nan 8.290 nan 0.000 0.571 123 I N 1.054 121.674 120.570 0.084 0.000 2.264 123 I HA -0.125 4.044 4.170 -0.001 0.000 0.248 123 I C 2.583 178.840 176.117 0.233 0.000 1.111 123 I CA 2.467 63.827 61.300 0.099 0.000 1.382 123 I CB -1.109 36.941 38.000 0.085 0.000 1.060 123 I HN 0.835 nan 8.210 nan 0.000 0.418 124 E N 0.381 120.726 120.200 0.242 0.000 2.049 124 E HA -0.274 4.076 4.350 -0.001 0.000 0.198 124 E C 2.333 179.160 176.600 0.378 0.000 1.007 124 E CA 1.768 58.339 56.400 0.285 0.000 0.809 124 E CB -0.109 29.746 29.700 0.259 0.000 0.749 124 E HN 0.363 nan 8.360 nan 0.000 0.450 125 Y N -0.425 119.955 120.300 0.133 0.000 2.242 125 Y HA -0.214 4.336 4.550 -0.001 0.000 0.291 125 Y C 2.063 178.016 175.900 0.089 0.000 1.137 125 Y CA 0.679 58.836 58.100 0.095 0.000 1.181 125 Y CB -1.099 37.417 38.460 0.093 0.000 0.989 125 Y HN 0.400 nan 8.280 nan 0.000 0.527 126 W N 1.789 123.163 121.300 0.123 0.000 2.335 126 W HA -0.227 4.432 4.660 -0.001 0.000 0.311 126 W C 1.979 178.504 176.519 0.010 0.000 1.213 126 W CA 1.938 59.290 57.345 0.013 0.000 1.274 126 W CB -0.298 29.104 29.460 -0.096 0.000 1.148 126 W HN 0.088 nan 8.180 nan 0.000 0.498 127 R N 0.383 120.999 120.500 0.195 0.000 2.094 127 R HA -0.204 4.135 4.340 -0.001 0.000 0.239 127 R C 2.307 178.584 176.300 -0.040 0.000 1.137 127 R CA 2.214 58.366 56.100 0.086 0.000 0.943 127 R CB -0.622 29.762 30.300 0.140 0.000 0.850 127 R HN 0.146 nan 8.270 nan 0.000 0.433 128 K N 0.186 120.579 120.400 -0.011 0.000 2.160 128 K HA -0.171 4.149 4.320 -0.001 0.000 0.206 128 K C 1.969 178.491 176.600 -0.129 0.000 1.047 128 K CA 1.359 57.613 56.287 -0.055 0.000 0.930 128 K CB 0.042 32.515 32.500 -0.045 0.000 0.720 128 K HN 0.260 nan 8.250 nan 0.000 0.450 129 E N 0.709 120.780 120.200 -0.215 0.000 2.030 129 E HA -0.068 4.281 4.350 -0.001 0.000 0.189 129 E C 1.270 177.668 176.600 -0.336 0.000 0.974 129 E CA 0.912 57.140 56.400 -0.287 0.000 0.807 129 E CB -0.487 28.994 29.700 -0.365 0.000 0.771 129 E HN 0.274 nan 8.360 nan 0.000 0.451 130 N N 0.777 119.177 118.700 -0.501 0.000 2.567 130 N HA 0.109 4.848 4.740 -0.001 0.000 0.195 130 N C 0.177 175.579 175.510 -0.180 0.000 1.242 130 N CA 0.682 53.515 53.050 -0.362 0.000 0.884 130 N CB 0.540 38.748 38.487 -0.465 0.000 1.007 130 N HN 0.167 nan 8.380 nan 0.000 0.450 131 G N 0.000 108.710 108.800 -0.150 0.000 5.446 131 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 131 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 131 G CA 0.000 45.050 45.100 -0.083 0.000 0.502 131 G HN 0.000 nan 8.290 nan 0.000 0.925