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 3enu_1_A DATA FIRST_RESID 27 DATA SEQUENCE TIEVPVLTFV PVQVSAELEN RGcWVKFFDK KNFQGDSLFL SGPATLPRLI DATA SEQUENCE GPFGYDWENK VRSVKVGPRA NLTIFDNHNY RDEDKFLDAG ANVANLSKEM DATA SEQUENCE GFFDNFRSMV LNcI 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 27 T HA 0.000 nan 4.350 nan 0.000 0.228 27 T C 0.000 174.709 174.700 0.014 0.000 1.109 27 T CA 0.000 62.106 62.100 0.011 0.000 1.349 27 T CB 0.000 68.876 68.868 0.013 0.000 0.612 28 I N 1.791 122.370 120.570 0.014 0.000 2.534 28 I HA 0.667 4.832 4.170 -0.008 0.000 0.288 28 I C -0.992 175.142 176.117 0.029 0.000 1.077 28 I CA -0.493 60.820 61.300 0.022 0.000 1.051 28 I CB 1.760 39.769 38.000 0.015 0.000 1.234 28 I HN 0.904 nan 8.210 nan 0.000 0.425 29 E N 4.669 124.896 120.200 0.045 0.000 2.431 29 E HA 0.448 4.793 4.350 -0.008 0.000 0.268 29 E C -1.265 175.385 176.600 0.083 0.000 0.953 29 E CA -1.013 55.422 56.400 0.058 0.000 0.810 29 E CB 2.374 32.102 29.700 0.047 0.000 1.369 29 E HN 0.297 nan 8.360 nan 0.000 0.440 30 V N 3.466 123.437 119.914 0.094 0.000 2.585 30 V HA 0.095 4.210 4.120 -0.008 0.000 0.296 30 V C -1.631 174.519 176.094 0.094 0.000 1.035 30 V CA -0.760 61.608 62.300 0.114 0.000 1.084 30 V CB -0.154 31.732 31.823 0.106 0.000 0.953 30 V HN 0.578 nan 8.190 nan 0.000 0.483 31 P HA 0.282 nan 4.420 nan 0.000 0.275 31 P C -0.956 176.388 177.300 0.074 0.000 1.266 31 P CA -0.281 62.870 63.100 0.085 0.000 0.793 31 P CB 1.056 32.812 31.700 0.094 0.000 1.074 32 V N 1.544 121.488 119.914 0.051 0.000 2.398 32 V HA 0.150 4.265 4.120 -0.008 0.000 0.286 32 V C 0.467 176.571 176.094 0.016 0.000 1.026 32 V CA -0.853 61.466 62.300 0.031 0.000 0.868 32 V CB 1.134 32.968 31.823 0.018 0.000 0.982 32 V HN 0.408 nan 8.190 nan 0.000 0.443 33 L N 6.149 127.377 121.223 0.007 0.000 2.410 33 L HA 0.610 4.945 4.340 -0.008 0.000 0.273 33 L C 0.406 177.223 176.870 -0.088 0.000 1.144 33 L CA 1.092 55.910 54.840 -0.035 0.000 0.863 33 L CB 0.901 42.953 42.059 -0.011 0.000 1.140 33 L HN 0.992 nan 8.230 nan 0.000 0.463 34 T N 1.462 115.939 114.554 -0.129 0.000 2.894 34 T HA 0.516 4.862 4.350 -0.008 0.000 0.309 34 T C -0.680 173.919 174.700 -0.168 0.000 1.208 34 T CA -0.600 61.443 62.100 -0.096 0.000 1.016 34 T CB 0.584 69.440 68.868 -0.019 0.000 1.192 34 T HN 0.243 nan 8.240 nan 0.000 0.491 35 F N 2.032 121.962 119.950 -0.033 0.000 2.411 35 F HA 0.610 5.132 4.527 -0.008 0.000 0.352 35 F C 0.390 176.169 175.800 -0.035 0.000 1.123 35 F CA -0.520 57.456 58.000 -0.040 0.000 1.044 35 F CB 1.869 40.844 39.000 -0.041 0.000 1.135 35 F HN 0.708 nan 8.300 nan 0.000 0.461 36 V N 2.140 122.142 119.914 0.146 0.000 3.001 36 V HA 0.724 4.839 4.120 -0.008 0.000 0.314 36 V C -2.694 173.418 176.094 0.030 0.000 1.099 36 V CA -2.704 59.634 62.300 0.063 0.000 0.989 36 V CB 1.392 33.226 31.823 0.018 0.000 1.040 36 V HN 0.467 nan 8.190 nan 0.000 0.434 37 P HA 0.254 nan 4.420 nan 0.000 0.269 37 P C 1.134 178.401 177.300 -0.055 0.000 1.215 37 P CA 0.104 63.190 63.100 -0.023 0.000 0.780 37 P CB 0.906 32.592 31.700 -0.023 0.000 0.898 38 V N -0.226 119.647 119.914 -0.068 0.000 2.469 38 V HA -0.306 3.810 4.120 -0.008 0.000 0.251 38 V C 1.692 177.718 176.094 -0.113 0.000 1.064 38 V CA 1.643 63.879 62.300 -0.107 0.000 1.066 38 V CB -1.423 30.343 31.823 -0.094 0.000 0.667 38 V HN 0.349 nan 8.190 nan 0.000 0.461 39 Q N 0.612 120.365 119.800 -0.078 0.000 2.124 39 Q HA -0.040 4.295 4.340 -0.008 0.000 0.202 39 Q C 2.270 178.228 176.000 -0.071 0.000 0.977 39 Q CA 2.118 57.880 55.803 -0.068 0.000 0.850 39 Q CB -0.759 27.952 28.738 -0.045 0.000 0.901 39 Q HN 0.629 nan 8.270 nan 0.000 0.429 40 V N 0.356 120.230 119.914 -0.066 0.000 2.323 40 V HA -0.225 3.891 4.120 -0.008 0.000 0.244 40 V C 2.206 178.246 176.094 -0.091 0.000 1.041 40 V CA 1.815 64.083 62.300 -0.053 0.000 1.025 40 V CB -0.854 30.953 31.823 -0.028 0.000 0.656 40 V HN 0.511 nan 8.190 nan 0.000 0.451 41 S N 1.178 116.777 115.700 -0.169 0.000 2.402 41 S HA -0.100 4.365 4.470 -0.008 0.000 0.229 41 S C 2.083 176.435 174.600 -0.413 0.000 1.021 41 S CA 1.218 59.208 58.200 -0.350 0.000 0.974 41 S CB -0.493 62.396 63.200 -0.517 0.000 0.800 41 S HN 0.541 nan 8.310 nan 0.000 0.484 42 A N 1.751 124.401 122.820 -0.283 0.000 1.933 42 A HA -0.056 4.259 4.320 -0.008 0.000 0.218 42 A C 2.181 179.681 177.584 -0.140 0.000 1.175 42 A CA 1.773 53.670 52.037 -0.234 0.000 0.628 42 A CB -0.785 18.120 19.000 -0.159 0.000 0.814 42 A HN 0.562 nan 8.150 nan 0.000 0.444 43 E N 0.235 120.383 120.200 -0.086 0.000 2.107 43 E HA -0.052 4.293 4.350 -0.008 0.000 0.191 43 E C 1.792 178.407 176.600 0.025 0.000 0.982 43 E CA 0.965 57.351 56.400 -0.022 0.000 0.809 43 E CB -0.398 29.295 29.700 -0.011 0.000 0.756 43 E HN 0.588 nan 8.360 nan 0.000 0.459 44 L N 0.367 121.611 121.223 0.034 0.000 2.141 44 L HA -0.094 4.241 4.340 -0.008 0.000 0.209 44 L C 2.603 179.618 176.870 0.242 0.000 1.094 44 L CA 1.518 56.453 54.840 0.158 0.000 0.763 44 L CB -0.389 41.823 42.059 0.256 0.000 0.908 44 L HN 0.265 nan 8.230 nan 0.000 0.437 45 E N 0.677 120.912 120.200 0.059 0.000 2.072 45 E HA -0.263 4.082 4.350 -0.008 0.000 0.191 45 E C 1.918 178.628 176.600 0.183 0.000 0.985 45 E CA 1.373 57.722 56.400 -0.085 0.000 0.801 45 E CB 0.063 29.492 29.700 -0.450 0.000 0.750 45 E HN 0.387 nan 8.360 nan 0.000 0.452 46 N N 0.462 119.219 118.700 0.095 0.000 2.166 46 N HA -0.162 4.573 4.740 -0.008 0.000 0.186 46 N C 1.722 177.327 175.510 0.158 0.000 1.019 46 N CA 1.275 54.394 53.050 0.115 0.000 0.856 46 N CB 0.040 38.558 38.487 0.051 0.000 0.993 46 N HN 0.071 nan 8.380 nan 0.000 0.426 47 R N -1.159 119.440 120.500 0.165 0.000 2.193 47 R HA 0.020 4.355 4.340 -0.008 0.000 0.229 47 R C 1.431 177.833 176.300 0.169 0.000 1.110 47 R CA 0.943 57.130 56.100 0.144 0.000 0.988 47 R CB -0.229 30.148 30.300 0.128 0.000 0.871 47 R HN 0.447 nan 8.270 nan 0.000 0.458 48 G N 0.108 109.095 108.800 0.310 0.000 2.225 48 G HA2 -0.318 3.637 3.960 -0.008 0.000 0.254 48 G HA3 -0.318 3.637 3.960 -0.008 0.000 0.254 48 G C 0.188 175.036 174.900 -0.086 0.000 0.988 48 G CA 0.133 45.345 45.100 0.187 0.000 0.625 48 G HN 0.447 nan 8.290 nan 0.000 0.527 49 c N 4.506 123.134 118.600 0.046 0.000 2.116 49 c HA 0.739 5.304 4.570 -0.008 0.000 0.367 49 c C 0.448 174.524 174.090 -0.024 0.000 1.039 49 c CA 0.040 56.322 56.329 -0.079 0.000 1.465 49 c CB -1.995 40.504 42.510 -0.019 0.000 1.783 49 c HN 0.651 nan 8.230 nan 0.000 0.470 50 W N 4.171 125.366 121.300 -0.175 0.000 2.988 50 W HA 0.704 5.360 4.660 -0.006 0.000 0.355 50 W C -1.679 174.623 176.519 -0.362 0.000 1.233 50 W CA -0.822 56.301 57.345 -0.370 0.000 1.176 50 W CB 0.751 29.904 29.460 -0.513 0.000 1.477 50 W HN 0.443 nan 8.180 nan 0.000 0.582 51 V N -0.964 118.908 119.914 -0.071 0.000 3.012 51 V HA 0.672 4.787 4.120 -0.008 0.000 0.307 51 V C -1.053 174.916 176.094 -0.209 0.000 1.166 51 V CA -1.419 60.788 62.300 -0.155 0.000 0.974 51 V CB 1.979 33.526 31.823 -0.459 0.000 1.040 51 V HN 0.600 nan 8.190 nan 0.000 0.428 52 K N 3.356 123.737 120.400 -0.031 0.000 2.376 52 K HA 0.661 4.976 4.320 -0.008 0.000 0.257 52 K C -1.652 174.883 176.600 -0.108 0.000 0.939 52 K CA -0.291 55.914 56.287 -0.136 0.000 0.809 52 K CB 2.456 34.980 32.500 0.041 0.000 1.121 52 K HN 0.714 nan 8.250 nan 0.000 0.425 53 F N 3.266 123.154 119.950 -0.103 0.000 2.411 53 F HA 0.400 4.922 4.527 -0.010 0.000 0.352 53 F C -0.176 175.555 175.800 -0.116 0.000 1.123 53 F CA -1.116 56.910 58.000 0.043 0.000 1.044 53 F CB 0.814 39.881 39.000 0.111 0.000 1.135 53 F HN 0.319 nan 8.300 nan 0.000 0.461 54 F N 1.468 121.627 119.950 0.348 0.000 2.425 54 F HA 0.178 4.700 4.527 -0.008 0.000 0.331 54 F C 1.221 177.120 175.800 0.164 0.000 1.085 54 F CA -0.679 57.455 58.000 0.223 0.000 1.028 54 F CB 0.968 40.090 39.000 0.203 0.000 1.177 54 F HN 0.403 nan 8.300 nan 0.000 0.487 55 D N 0.909 121.483 120.400 0.291 0.000 2.224 55 D HA -0.048 4.587 4.640 -0.008 0.000 0.205 55 D C -0.026 176.369 176.300 0.158 0.000 0.965 55 D CA 1.386 55.502 54.000 0.194 0.000 0.852 55 D CB 0.272 41.165 40.800 0.154 0.000 0.947 55 D HN 0.444 nan 8.370 nan 0.000 0.494 56 K N -0.320 120.182 120.400 0.169 0.000 2.350 56 K HA 0.402 4.717 4.320 -0.008 0.000 0.241 56 K C -0.242 176.359 176.600 0.002 0.000 0.994 56 K CA -0.947 55.385 56.287 0.076 0.000 0.839 56 K CB 1.940 34.476 32.500 0.059 0.000 1.244 56 K HN -0.214 nan 8.250 nan 0.000 0.443 57 K N 0.999 121.358 120.400 -0.067 0.000 2.230 57 K HA 0.038 4.353 4.320 -0.008 0.000 0.253 57 K C -0.195 176.209 176.600 -0.327 0.000 1.008 57 K CA 0.186 56.361 56.287 -0.187 0.000 0.910 57 K CB 0.059 32.477 32.500 -0.137 0.000 0.994 57 K HN 0.581 nan 8.250 nan 0.000 0.495 58 N N 0.723 119.056 118.700 -0.612 0.000 2.725 58 N HA -0.213 4.522 4.740 -0.008 0.000 0.249 58 N C -1.001 174.029 175.510 -0.800 0.000 1.103 58 N CA 1.073 53.647 53.050 -0.793 0.000 0.707 58 N CB -1.754 36.550 38.487 -0.304 0.000 1.043 58 N HN 0.650 nan 8.380 nan 0.000 0.553 59 F N -3.450 116.259 119.950 -0.401 0.000 3.093 59 F HA -0.339 4.181 4.527 -0.011 0.000 0.287 59 F C 0.788 176.201 175.800 -0.644 0.000 0.882 59 F CA 0.592 57.958 58.000 -1.057 0.000 1.063 59 F CB -1.511 36.865 39.000 -1.040 0.000 1.097 59 F HN 0.165 nan 8.300 nan 0.000 0.604 60 Q N 0.635 120.350 119.800 -0.142 0.000 2.194 60 Q HA 0.782 5.117 4.340 -0.008 0.000 0.245 60 Q C 0.968 177.094 176.000 0.212 0.000 0.993 60 Q CA 0.190 56.024 55.803 0.051 0.000 0.930 60 Q CB 1.453 30.196 28.738 0.009 0.000 1.238 60 Q HN 0.516 nan 8.270 nan 0.000 0.486 61 G N 1.276 110.187 108.800 0.185 0.000 2.741 61 G HA2 -0.202 3.753 3.960 -0.008 0.000 0.222 61 G HA3 -0.202 3.753 3.960 -0.008 0.000 0.222 61 G C -0.844 174.197 174.900 0.236 0.000 1.364 61 G CA -0.114 45.097 45.100 0.185 0.000 0.866 61 G HN 0.781 nan 8.290 nan 0.000 0.555 62 D N -0.664 119.832 120.400 0.160 0.000 2.377 62 D HA 0.612 5.247 4.640 -0.008 0.000 0.245 62 D C 0.565 176.891 176.300 0.042 0.000 1.196 62 D CA 0.349 54.410 54.000 0.102 0.000 0.962 62 D CB 1.310 42.151 40.800 0.067 0.000 1.127 62 D HN 1.454 nan 8.370 nan 0.000 0.471 63 S N -0.539 115.099 115.700 -0.103 0.000 2.564 63 S HA 0.513 4.978 4.470 -0.008 0.000 0.274 63 S C -1.140 173.343 174.600 -0.196 0.000 1.124 63 S CA -1.172 56.844 58.200 -0.306 0.000 0.869 63 S CB 1.227 63.860 63.200 -0.945 0.000 1.105 63 S HN 0.553 nan 8.310 nan 0.000 0.472 64 L N 2.298 123.420 121.223 -0.169 0.000 2.289 64 L HA 0.728 5.063 4.340 -0.008 0.000 0.285 64 L C -1.143 175.635 176.870 -0.155 0.000 1.049 64 L CA -0.666 54.079 54.840 -0.159 0.000 0.804 64 L CB 0.830 42.743 42.059 -0.244 0.000 1.195 64 L HN 0.795 nan 8.230 nan 0.000 0.428 65 F N 5.696 125.481 119.950 -0.275 0.000 2.436 65 F HA 0.715 5.237 4.527 -0.008 0.000 0.340 65 F C -1.339 174.344 175.800 -0.196 0.000 1.113 65 F CA -0.598 57.249 58.000 -0.255 0.000 1.022 65 F CB 1.167 40.017 39.000 -0.250 0.000 1.128 65 F HN 0.344 nan 8.300 nan 0.000 0.466 66 L N 5.036 125.816 121.223 -0.739 0.000 2.410 66 L HA 0.468 4.803 4.340 -0.008 0.000 0.270 66 L C -0.417 176.098 176.870 -0.593 0.000 0.983 66 L CA -0.411 54.140 54.840 -0.481 0.000 0.822 66 L CB 1.906 43.792 42.059 -0.288 0.000 1.285 66 L HN 0.525 nan 8.230 nan 0.000 0.409 67 S N 0.567 116.082 115.700 -0.307 0.000 2.501 67 S HA 0.894 5.359 4.470 -0.008 0.000 0.301 67 S C -0.011 174.558 174.600 -0.051 0.000 1.096 67 S CA -0.213 57.900 58.200 -0.145 0.000 1.063 67 S CB 1.317 64.535 63.200 0.030 0.000 1.042 67 S HN 0.785 nan 8.310 nan 0.000 0.494 68 G N 2.708 111.493 108.800 -0.025 0.000 2.887 68 G HA2 0.696 4.651 3.960 -0.008 0.000 0.277 68 G HA3 0.696 4.651 3.960 -0.008 0.000 0.277 68 G C -2.789 172.120 174.900 0.014 0.000 1.346 68 G CA -1.370 43.727 45.100 -0.004 0.000 1.058 68 G HN 0.604 nan 8.290 nan 0.000 0.535 69 P HA 0.535 nan 4.420 nan 0.000 0.274 69 P C -0.801 176.521 177.300 0.036 0.000 1.231 69 P CA -0.019 63.093 63.100 0.021 0.000 0.790 69 P CB 1.728 33.441 31.700 0.021 0.000 0.951 70 A N 0.526 123.378 122.820 0.054 0.000 2.605 70 A HA 0.626 4.941 4.320 -0.008 0.000 0.294 70 A C -1.088 176.572 177.584 0.128 0.000 1.062 70 A CA -0.488 51.600 52.037 0.085 0.000 0.682 70 A CB 1.510 20.562 19.000 0.087 0.000 1.278 70 A HN 0.532 nan 8.150 nan 0.000 0.410 71 T N 1.216 115.865 114.554 0.158 0.000 2.881 71 T HA 0.655 5.000 4.350 -0.008 0.000 0.290 71 T C -1.575 173.317 174.700 0.321 0.000 1.000 71 T CA -0.294 61.945 62.100 0.232 0.000 0.978 71 T CB 0.375 69.314 68.868 0.118 0.000 0.997 71 T HN 0.581 nan 8.240 nan 0.000 0.443 72 L N 7.930 129.406 121.223 0.422 0.000 2.372 72 L HA 0.438 4.774 4.340 -0.008 0.000 0.273 72 L C -1.541 175.427 176.870 0.163 0.000 0.989 72 L CA -2.081 52.938 54.840 0.298 0.000 0.841 72 L CB 2.701 44.937 42.059 0.294 0.000 1.225 72 L HN 0.491 nan 8.230 nan 0.000 0.414 73 P HA -0.004 nan 4.420 nan 0.000 0.231 73 P C -0.001 177.127 177.300 -0.287 0.000 1.168 73 P CA 0.623 63.433 63.100 -0.485 0.000 0.779 73 P CB 0.598 32.106 31.700 -0.319 0.000 0.844 74 R N -0.826 119.559 120.500 -0.191 0.000 2.604 74 R HA 0.404 4.739 4.340 -0.008 0.000 0.270 74 R C -1.033 175.048 176.300 -0.366 0.000 1.052 74 R CA -1.039 54.906 56.100 -0.258 0.000 0.902 74 R CB 1.333 31.489 30.300 -0.240 0.000 1.233 74 R HN -0.185 nan 8.270 nan 0.000 0.455 75 L N 4.792 125.617 121.223 -0.664 0.000 2.437 75 L HA 0.343 4.678 4.340 -0.008 0.000 0.243 75 L C 0.004 176.132 176.870 -1.237 0.000 1.346 75 L CA 0.484 54.490 54.840 -1.390 0.000 1.233 75 L CB -1.020 39.939 42.059 -1.832 0.000 1.436 75 L HN 0.455 nan 8.230 nan 0.000 0.416 76 I N -2.603 117.673 120.570 -0.489 0.000 3.343 76 I HA 1.065 5.230 4.170 -0.008 0.000 0.315 76 I C 0.125 176.367 176.117 0.209 0.000 1.153 76 I CA -0.897 60.315 61.300 -0.147 0.000 0.952 76 I CB 2.387 40.325 38.000 -0.104 0.000 1.287 76 I HN 0.193 nan 8.210 nan 0.000 0.472 77 G N 0.604 109.572 108.800 0.279 0.000 2.608 77 G HA2 0.624 4.579 3.960 -0.008 0.000 0.291 77 G HA3 0.624 4.579 3.960 -0.008 0.000 0.291 77 G C -3.236 171.818 174.900 0.258 0.000 1.425 77 G CA -1.104 44.205 45.100 0.350 0.000 0.787 77 G HN 0.556 nan 8.290 nan 0.000 0.484 78 P HA 0.183 nan 4.420 nan 0.000 0.271 78 P C 0.147 177.565 177.300 0.196 0.000 1.233 78 P CA 0.273 63.402 63.100 0.049 0.000 0.789 78 P CB 0.353 31.940 31.700 -0.187 0.000 0.951 79 F N -0.951 119.052 119.950 0.089 0.000 3.074 79 F HA -0.237 4.285 4.527 -0.008 0.000 0.289 79 F C 1.340 177.198 175.800 0.096 0.000 0.863 79 F CA 0.097 58.143 58.000 0.076 0.000 1.121 79 F CB -2.149 36.886 39.000 0.059 0.000 1.169 79 F HN 0.733 nan 8.300 nan 0.000 0.570 80 G N -0.088 108.885 108.800 0.288 0.000 2.143 80 G HA2 -0.378 3.577 3.960 -0.008 0.000 0.248 80 G HA3 -0.378 3.577 3.960 -0.008 0.000 0.248 80 G C -0.100 174.969 174.900 0.281 0.000 0.991 80 G CA 0.118 45.347 45.100 0.215 0.000 0.689 80 G HN 0.709 nan 8.290 nan 0.000 0.522 81 Y N 1.279 121.678 120.300 0.165 0.000 2.496 81 Y HA 0.411 4.956 4.550 -0.008 0.000 0.334 81 Y C -0.123 175.894 175.900 0.196 0.000 1.080 81 Y CA -0.351 57.864 58.100 0.192 0.000 1.355 81 Y CB 0.714 39.302 38.460 0.213 0.000 1.193 81 Y HN 0.164 nan 8.280 nan 0.000 0.523 82 D N 8.443 128.967 120.400 0.206 0.000 2.476 82 D HA 0.058 4.693 4.640 -0.008 0.000 0.251 82 D C -0.755 175.507 176.300 -0.064 0.000 1.291 82 D CA -0.538 53.436 54.000 -0.043 0.000 0.939 82 D CB 0.395 41.184 40.800 -0.018 0.000 1.221 82 D HN 0.773 nan 8.370 nan 0.000 0.567 83 W N 3.511 124.551 121.300 -0.434 0.000 2.937 83 W HA 0.437 5.092 4.660 -0.009 0.000 0.435 83 W C -0.105 176.239 176.519 -0.291 0.000 0.912 83 W CA -0.704 56.426 57.345 -0.358 0.000 2.209 83 W CB -0.555 28.603 29.460 -0.503 0.000 1.144 83 W HN 0.151 nan 8.180 nan 0.000 0.762 84 E N 1.613 121.605 120.200 -0.347 0.000 2.371 84 E HA 0.040 4.385 4.350 -0.008 0.000 0.257 84 E C 0.711 177.199 176.600 -0.187 0.000 1.134 84 E CA -0.340 55.831 56.400 -0.382 0.000 0.919 84 E CB 0.375 29.866 29.700 -0.348 0.000 1.025 84 E HN 0.021 nan 8.360 nan 0.000 0.438 85 N N 1.054 119.651 118.700 -0.171 0.000 2.714 85 N HA -0.190 4.545 4.740 -0.008 0.000 0.250 85 N C 0.032 175.534 175.510 -0.012 0.000 1.117 85 N CA 0.819 53.827 53.050 -0.071 0.000 0.719 85 N CB -0.370 38.087 38.487 -0.050 0.000 1.081 85 N HN 0.413 nan 8.380 nan 0.000 0.557 86 K N -0.545 119.858 120.400 0.005 0.000 2.424 86 K HA 0.211 4.526 4.320 -0.008 0.000 0.200 86 K C 0.552 177.215 176.600 0.105 0.000 1.279 86 K CA 0.272 56.606 56.287 0.077 0.000 0.918 86 K CB 0.368 32.950 32.500 0.137 0.000 1.287 86 K HN -0.006 nan 8.250 nan 0.000 0.502 87 V N 4.401 124.378 119.914 0.104 0.000 2.485 87 V HA 0.068 4.184 4.120 -0.008 0.000 0.287 87 V C 1.312 177.488 176.094 0.136 0.000 1.022 87 V CA 0.384 62.775 62.300 0.153 0.000 1.067 87 V CB 0.680 32.585 31.823 0.138 0.000 0.967 87 V HN 0.196 nan 8.190 nan 0.000 0.479 88 R N 2.345 122.930 120.500 0.141 0.000 2.344 88 R HA 0.216 4.551 4.340 -0.008 0.000 0.209 88 R C 0.456 176.769 176.300 0.022 0.000 0.886 88 R CA 0.463 56.606 56.100 0.072 0.000 1.040 88 R CB 0.930 31.260 30.300 0.050 0.000 1.114 88 R HN 0.791 nan 8.270 nan 0.000 0.547 89 S N -0.688 115.079 115.700 0.111 0.000 2.556 89 S HA 0.646 5.111 4.470 -0.008 0.000 0.271 89 S C -0.680 174.165 174.600 0.408 0.000 1.135 89 S CA -0.762 57.468 58.200 0.050 0.000 0.858 89 S CB 2.718 65.709 63.200 -0.348 0.000 1.114 89 S HN -0.163 nan 8.310 nan 0.000 0.468 90 V N 1.415 121.591 119.914 0.437 0.000 2.841 90 V HA 0.616 4.732 4.120 -0.008 0.000 0.310 90 V C -0.844 175.538 176.094 0.479 0.000 1.090 90 V CA -0.739 61.886 62.300 0.542 0.000 0.930 90 V CB 2.113 34.137 31.823 0.335 0.000 1.014 90 V HN 0.951 nan 8.190 nan 0.000 0.425 91 K N 2.610 123.260 120.400 0.416 0.000 2.426 91 K HA 0.766 5.082 4.320 -0.008 0.000 0.254 91 K C -1.455 175.182 176.600 0.061 0.000 0.936 91 K CA -0.663 55.745 56.287 0.202 0.000 0.801 91 K CB 2.578 35.279 32.500 0.335 0.000 1.139 91 K HN 0.434 nan 8.250 nan 0.000 0.424 92 V N 1.893 121.699 119.914 -0.180 0.000 2.483 92 V HA 0.387 4.502 4.120 -0.008 0.000 0.295 92 V C 0.745 176.337 176.094 -0.837 0.000 1.035 92 V CA -0.855 61.187 62.300 -0.430 0.000 0.896 92 V CB 1.668 33.290 31.823 -0.335 0.000 0.986 92 V HN 0.942 nan 8.190 nan 0.000 0.447 93 G N 4.155 112.074 108.800 -1.468 0.000 2.636 93 G HA2 0.274 4.229 3.960 -0.008 0.000 0.246 93 G HA3 0.274 4.229 3.960 -0.008 0.000 0.246 93 G C -1.000 173.428 174.900 -0.786 0.000 1.216 93 G CA -0.672 43.309 45.100 -1.865 0.000 0.854 93 G HN 0.611 nan 8.290 nan 0.000 0.572 94 P HA -0.068 nan 4.420 nan 0.000 0.225 94 P C 0.785 177.968 177.300 -0.194 0.000 1.148 94 P CA 0.958 63.917 63.100 -0.235 0.000 0.779 94 P CB 0.406 32.044 31.700 -0.102 0.000 0.780 95 R N -0.649 119.713 120.500 -0.230 0.000 2.727 95 R HA 0.553 4.888 4.340 -0.008 0.000 0.410 95 R C -0.097 176.102 176.300 -0.167 0.000 1.101 95 R CA -0.214 55.798 56.100 -0.147 0.000 1.045 95 R CB 1.139 31.392 30.300 -0.078 0.000 1.380 95 R HN 0.090 nan 8.270 nan 0.000 0.587 96 A N 0.474 123.150 122.820 -0.242 0.000 2.479 96 A HA 0.620 4.935 4.320 -0.008 0.000 0.296 96 A C -1.160 176.304 177.584 -0.200 0.000 1.121 96 A CA -0.771 51.136 52.037 -0.217 0.000 0.743 96 A CB 1.526 20.341 19.000 -0.309 0.000 1.323 96 A HN 0.312 nan 8.150 nan 0.000 0.415 97 N N -0.358 118.260 118.700 -0.137 0.000 2.249 97 N HA 0.563 5.299 4.740 -0.008 0.000 0.296 97 N C -1.852 173.582 175.510 -0.128 0.000 1.051 97 N CA -0.513 52.448 53.050 -0.148 0.000 0.815 97 N CB 2.301 40.848 38.487 0.099 0.000 1.487 97 N HN 0.504 nan 8.380 nan 0.000 0.475 98 L N 1.597 122.670 121.223 -0.249 0.000 2.362 98 L HA 0.571 4.907 4.340 -0.008 0.000 0.275 98 L C -1.042 175.772 176.870 -0.095 0.000 0.998 98 L CA -0.024 54.740 54.840 -0.126 0.000 0.820 98 L CB 1.975 43.957 42.059 -0.129 0.000 1.270 98 L HN 0.437 nan 8.230 nan 0.000 0.415 99 T N 6.540 121.094 114.554 0.000 0.000 2.809 99 T HA 0.623 4.968 4.350 -0.008 0.000 0.284 99 T C -0.334 174.207 174.700 -0.266 0.000 0.992 99 T CA -0.250 61.799 62.100 -0.085 0.000 0.957 99 T CB 0.765 69.591 68.868 -0.071 0.000 0.942 99 T HN 0.599 nan 8.240 nan 0.000 0.439 100 I N -0.045 120.334 120.570 -0.317 0.000 2.562 100 I HA 0.813 4.978 4.170 -0.008 0.000 0.301 100 I C -1.247 174.742 176.117 -0.214 0.000 1.003 100 I CA -1.125 60.037 61.300 -0.229 0.000 1.127 100 I CB 1.412 39.168 38.000 -0.406 0.000 1.304 100 I HN 0.373 nan 8.210 nan 0.000 0.446 101 F N 2.210 122.373 119.950 0.355 0.000 2.522 101 F HA 0.338 4.862 4.527 -0.006 0.000 0.324 101 F C 1.069 176.847 175.800 -0.038 0.000 1.077 101 F CA -0.560 57.564 58.000 0.207 0.000 0.944 101 F CB 1.279 40.365 39.000 0.143 0.000 1.175 101 F HN 0.520 nan 8.300 nan 0.000 0.468 102 D N 0.669 120.837 120.400 -0.386 0.000 2.144 102 D HA -0.132 4.504 4.640 -0.008 0.000 0.200 102 D C 0.250 176.390 176.300 -0.268 0.000 0.978 102 D CA 1.252 54.797 54.000 -0.759 0.000 0.833 102 D CB 0.144 40.311 40.800 -1.054 0.000 0.961 102 D HN 0.608 nan 8.370 nan 0.000 0.470 103 N N -1.923 116.684 118.700 -0.157 0.000 2.518 103 N HA 0.200 4.935 4.740 -0.008 0.000 0.284 103 N C -0.404 175.014 175.510 -0.153 0.000 1.230 103 N CA -0.765 52.183 53.050 -0.169 0.000 0.941 103 N CB 0.984 39.329 38.487 -0.238 0.000 1.219 103 N HN 0.058 nan 8.380 nan 0.000 0.560 104 H N 0.157 119.129 119.070 -0.162 0.000 2.544 104 H HA 0.355 4.907 4.556 -0.008 0.000 0.365 104 H C -0.170 174.974 175.328 -0.307 0.000 1.268 104 H CA -0.372 55.538 56.048 -0.230 0.000 1.400 104 H CB 0.351 29.978 29.762 -0.224 0.000 1.538 104 H HN 0.561 nan 8.280 nan 0.000 0.597 105 N N -0.066 118.428 118.700 -0.344 0.000 2.735 105 N HA -0.252 4.484 4.740 -0.008 0.000 0.248 105 N C -1.034 174.097 175.510 -0.630 0.000 1.083 105 N CA 1.224 53.942 53.050 -0.554 0.000 0.703 105 N CB -1.906 36.468 38.487 -0.188 0.000 1.005 105 N HN 0.849 nan 8.380 nan 0.000 0.550 106 Y N -2.966 117.119 120.300 -0.358 0.000 3.389 106 Y HA -0.348 4.197 4.550 -0.009 0.000 0.213 106 Y C 0.793 176.241 175.900 -0.754 0.000 1.272 106 Y CA 0.664 58.191 58.100 -0.956 0.000 1.444 106 Y CB -2.090 35.820 38.460 -0.918 0.000 1.445 106 Y HN 0.234 nan 8.280 nan 0.000 0.583 107 R N 1.043 121.342 120.500 -0.334 0.000 2.668 107 R HA 0.458 4.793 4.340 -0.008 0.000 0.279 107 R C 0.236 176.498 176.300 -0.063 0.000 0.976 107 R CA -0.468 55.514 56.100 -0.197 0.000 0.978 107 R CB 1.081 31.232 30.300 -0.248 0.000 1.133 107 R HN 0.226 nan 8.270 nan 0.000 0.484 108 D N 0.482 120.867 120.400 -0.025 0.000 3.507 108 D HA -0.219 4.416 4.640 -0.008 0.000 0.195 108 D C -0.548 175.820 176.300 0.113 0.000 1.323 108 D CA 0.927 54.935 54.000 0.012 0.000 1.106 108 D CB -0.453 40.311 40.800 -0.061 0.000 0.619 108 D HN 0.612 nan 8.370 nan 0.000 0.732 109 E N 2.028 122.267 120.200 0.065 0.000 2.415 109 E HA 0.243 4.588 4.350 -0.008 0.000 0.262 109 E C 0.163 176.981 176.600 0.363 0.000 1.038 109 E CA 0.490 57.006 56.400 0.193 0.000 0.921 109 E CB 0.350 30.187 29.700 0.229 0.000 0.950 109 E HN 0.391 nan 8.360 nan 0.000 0.438 110 D N 1.099 121.758 120.400 0.431 0.000 2.523 110 D HA 0.398 5.033 4.640 -0.008 0.000 0.236 110 D C -0.709 175.712 176.300 0.202 0.000 1.094 110 D CA -0.880 53.299 54.000 0.298 0.000 0.942 110 D CB 1.689 42.525 40.800 0.059 0.000 1.447 110 D HN 0.025 nan 8.370 nan 0.000 0.479 111 K N 0.564 120.990 120.400 0.044 0.000 2.468 111 K HA 0.397 4.712 4.320 -0.008 0.000 0.252 111 K C -1.583 175.048 176.600 0.051 0.000 0.932 111 K CA -0.682 55.578 56.287 -0.046 0.000 0.794 111 K CB 2.204 34.596 32.500 -0.180 0.000 1.241 111 K HN 0.504 nan 8.250 nan 0.000 0.428 112 F N 2.975 122.880 119.950 -0.074 0.000 2.458 112 F HA 0.487 5.005 4.527 -0.014 0.000 0.336 112 F C -1.202 174.595 175.800 -0.005 0.000 1.114 112 F CA -1.143 56.824 58.000 -0.055 0.000 0.987 112 F CB 0.802 39.770 39.000 -0.053 0.000 1.130 112 F HN 0.281 nan 8.300 nan 0.000 0.458 113 L N 6.211 127.042 121.223 -0.654 0.000 2.316 113 L HA 0.348 4.683 4.340 -0.008 0.000 0.280 113 L C -0.041 176.300 176.870 -0.882 0.000 1.006 113 L CA -0.431 54.091 54.840 -0.530 0.000 0.836 113 L CB 0.958 42.857 42.059 -0.267 0.000 1.221 113 L HN 0.561 nan 8.230 nan 0.000 0.418 114 D N 1.680 121.640 120.400 -0.734 0.000 2.414 114 D HA 0.377 5.012 4.640 -0.008 0.000 0.251 114 D C 0.103 176.210 176.300 -0.322 0.000 1.252 114 D CA -0.157 53.521 54.000 -0.537 0.000 0.999 114 D CB 1.399 42.089 40.800 -0.183 0.000 1.093 114 D HN 0.592 nan 8.370 nan 0.000 0.515 115 A N -0.680 122.009 122.820 -0.218 0.000 2.567 115 A HA 0.406 4.721 4.320 -0.008 0.000 0.240 115 A C 1.345 178.807 177.584 -0.202 0.000 1.053 115 A CA 0.844 52.754 52.037 -0.212 0.000 0.755 115 A CB -0.459 18.453 19.000 -0.146 0.000 0.978 115 A HN 0.851 nan 8.150 nan 0.000 0.507 116 G N 0.969 109.612 108.800 -0.262 0.000 2.189 116 G HA2 0.078 4.033 3.960 -0.008 0.000 0.267 116 G HA3 0.078 4.033 3.960 -0.008 0.000 0.267 116 G C 0.735 175.528 174.900 -0.179 0.000 0.975 116 G CA 0.759 45.729 45.100 -0.217 0.000 0.644 116 G HN 2.318 nan 8.290 nan 0.000 0.537 117 A N -0.158 122.553 122.820 -0.182 0.000 2.520 117 A HA 0.495 4.810 4.320 -0.008 0.000 0.235 117 A C 0.434 177.956 177.584 -0.103 0.000 1.065 117 A CA 0.553 52.513 52.037 -0.129 0.000 0.764 117 A CB 0.186 19.100 19.000 -0.143 0.000 1.002 117 A HN 0.451 nan 8.150 nan 0.000 0.502 118 N N 0.831 119.503 118.700 -0.046 0.000 2.410 118 N HA 0.432 5.168 4.740 -0.008 0.000 0.287 118 N C -1.718 173.898 175.510 0.177 0.000 1.044 118 N CA -0.319 52.740 53.050 0.016 0.000 0.881 118 N CB 2.127 40.535 38.487 -0.131 0.000 1.405 118 N HN 0.288 nan 8.380 nan 0.000 0.490 119 V N 2.090 122.149 119.914 0.242 0.000 2.326 119 V HA 0.297 4.412 4.120 -0.008 0.000 0.281 119 V C 1.149 177.247 176.094 0.007 0.000 1.015 119 V CA -0.429 61.888 62.300 0.027 0.000 0.823 119 V CB 1.025 32.630 31.823 -0.363 0.000 1.009 119 V HN 0.823 nan 8.190 nan 0.000 0.436 120 A N 4.110 126.888 122.820 -0.070 0.000 2.014 120 A HA 0.012 4.327 4.320 -0.008 0.000 0.218 120 A C 1.097 178.474 177.584 -0.346 0.000 1.163 120 A CA 1.238 52.999 52.037 -0.459 0.000 0.652 120 A CB -0.125 18.716 19.000 -0.265 0.000 0.808 120 A HN 0.671 nan 8.150 nan 0.000 0.449 121 N N -0.159 118.429 118.700 -0.188 0.000 2.607 121 N HA 0.250 4.985 4.740 -0.008 0.000 0.271 121 N C -1.736 173.706 175.510 -0.114 0.000 1.142 121 N CA -0.470 52.508 53.050 -0.121 0.000 0.810 121 N CB 0.911 39.367 38.487 -0.052 0.000 1.306 121 N HN 0.053 nan 8.380 nan 0.000 0.536 122 L N 3.447 124.586 121.223 -0.140 0.000 2.334 122 L HA 0.474 4.809 4.340 -0.008 0.000 0.286 122 L C -0.438 176.446 176.870 0.023 0.000 1.108 122 L CA 0.248 54.984 54.840 -0.173 0.000 0.875 122 L CB -0.367 41.603 42.059 -0.149 0.000 1.246 122 L HN 0.609 nan 8.230 nan 0.000 0.439 123 S N 2.059 117.830 115.700 0.118 0.000 2.588 123 S HA 0.357 4.822 4.470 -0.008 0.000 0.269 123 S C 0.508 175.221 174.600 0.188 0.000 1.157 123 S CA -0.731 57.558 58.200 0.148 0.000 0.824 123 S CB 1.272 64.529 63.200 0.096 0.000 1.126 123 S HN 0.480 nan 8.310 nan 0.000 0.464 124 K N 0.692 121.188 120.400 0.160 0.000 2.097 124 K HA -0.075 4.240 4.320 -0.008 0.000 0.206 124 K C 1.558 178.205 176.600 0.078 0.000 1.049 124 K CA 1.793 58.159 56.287 0.132 0.000 0.933 124 K CB -0.313 32.273 32.500 0.144 0.000 0.717 124 K HN 0.742 nan 8.250 nan 0.000 0.442 125 E N -0.248 119.998 120.200 0.076 0.000 2.209 125 E HA -0.165 4.180 4.350 -0.008 0.000 0.196 125 E C 1.357 177.986 176.600 0.049 0.000 0.993 125 E CA 0.837 57.267 56.400 0.051 0.000 0.819 125 E CB 0.046 29.774 29.700 0.046 0.000 0.745 125 E HN 0.322 nan 8.360 nan 0.000 0.477 126 M N -0.861 118.795 119.600 0.092 0.000 2.494 126 M HA 0.170 4.646 4.480 -0.008 0.000 0.232 126 M C 1.115 177.448 176.300 0.055 0.000 1.137 126 M CA 0.467 55.839 55.300 0.121 0.000 1.012 126 M CB 0.541 33.263 32.600 0.204 0.000 1.567 126 M HN 0.253 nan 8.290 nan 0.000 0.486 127 G N -0.068 108.687 108.800 -0.075 0.000 2.163 127 G HA2 -0.243 3.712 3.960 -0.008 0.000 0.213 127 G HA3 -0.243 3.712 3.960 -0.008 0.000 0.213 127 G C 0.102 174.576 174.900 -0.709 0.000 0.991 127 G CA -0.199 44.681 45.100 -0.367 0.000 0.653 127 G HN 0.385 nan 8.290 nan 0.000 0.518 128 F N -0.658 119.158 119.950 -0.223 0.000 3.114 128 F HA 0.852 5.379 4.527 -0.001 0.000 0.195 128 F C 0.726 176.238 175.800 -0.479 0.000 1.540 128 F CA -0.966 56.749 58.000 -0.475 0.000 0.910 128 F CB 0.302 39.116 39.000 -0.310 0.000 1.972 128 F HN -0.034 nan 8.300 nan 0.000 0.385 129 F N -0.034 120.092 119.950 0.293 0.000 2.577 129 F HA 0.308 4.832 4.527 -0.004 0.000 0.318 129 F C 0.527 176.428 175.800 0.167 0.000 1.065 129 F CA -0.901 57.212 58.000 0.187 0.000 0.929 129 F CB 1.437 40.555 39.000 0.197 0.000 1.237 129 F HN 0.219 nan 8.300 nan 0.000 0.468 130 D N 0.384 120.975 120.400 0.318 0.000 2.183 130 D HA -0.080 4.555 4.640 -0.008 0.000 0.203 130 D C 0.219 176.613 176.300 0.157 0.000 0.969 130 D CA 1.536 55.648 54.000 0.186 0.000 0.842 130 D CB 0.043 40.916 40.800 0.123 0.000 0.957 130 D HN 0.351 nan 8.370 nan 0.000 0.484 131 N N -0.015 118.785 118.700 0.166 0.000 2.751 131 N HA 0.052 4.788 4.740 -0.008 0.000 0.238 131 N C -1.143 174.389 175.510 0.037 0.000 1.351 131 N CA -0.572 52.504 53.050 0.045 0.000 0.751 131 N CB -0.095 38.366 38.487 -0.043 0.000 1.342 131 N HN -0.141 nan 8.380 nan 0.000 0.540 132 F N 0.840 120.837 119.950 0.078 0.000 2.553 132 F HA 0.408 4.931 4.527 -0.006 0.000 0.356 132 F C 0.805 176.571 175.800 -0.057 0.000 1.142 132 F CA -0.195 57.846 58.000 0.067 0.000 1.322 132 F CB 0.921 40.051 39.000 0.217 0.000 1.126 132 F HN 0.238 nan 8.300 nan 0.000 0.599 133 R N 1.012 121.480 120.500 -0.054 0.000 2.509 133 R HA 0.256 4.591 4.340 -0.008 0.000 0.297 133 R C -0.678 175.557 176.300 -0.109 0.000 0.951 133 R CA 0.299 56.270 56.100 -0.214 0.000 1.103 133 R CB 0.433 30.651 30.300 -0.137 0.000 1.283 133 R HN 0.860 nan 8.270 nan 0.000 0.534 134 S N 0.202 116.010 115.700 0.180 0.000 2.587 134 S HA 0.690 5.155 4.470 -0.008 0.000 0.269 134 S C -0.758 174.220 174.600 0.630 0.000 1.154 134 S CA -1.077 57.261 58.200 0.229 0.000 0.824 134 S CB 1.950 65.120 63.200 -0.051 0.000 1.118 134 S HN 0.179 nan 8.310 nan 0.000 0.462 135 M N -0.306 119.693 119.600 0.665 0.000 2.833 135 M HA 0.845 5.320 4.480 -0.008 0.000 0.270 135 M C -2.074 174.598 176.300 0.619 0.000 1.209 135 M CA -1.035 54.660 55.300 0.658 0.000 0.826 135 M CB 1.695 34.607 32.600 0.520 0.000 1.657 135 M HN 0.867 nan 8.290 nan 0.000 0.492 136 V N 2.022 122.195 119.914 0.432 0.000 2.623 136 V HA 0.751 4.866 4.120 -0.008 0.000 0.304 136 V C -2.166 174.033 176.094 0.176 0.000 1.054 136 V CA -0.630 61.840 62.300 0.282 0.000 0.882 136 V CB 2.140 34.100 31.823 0.229 0.000 1.002 136 V HN 0.847 nan 8.190 nan 0.000 0.424 137 L N 7.692 128.993 121.223 0.130 0.000 2.298 137 L HA 0.667 5.002 4.340 -0.008 0.000 0.284 137 L C -0.375 176.516 176.870 0.036 0.000 1.013 137 L CA 0.218 55.093 54.840 0.058 0.000 0.824 137 L CB 1.316 43.393 42.059 0.030 0.000 1.221 137 L HN 0.694 nan 8.230 nan 0.000 0.418 138 N N 3.526 122.240 118.700 0.024 0.000 2.443 138 N HA 0.527 5.262 4.740 -0.008 0.000 0.293 138 N C -1.220 174.283 175.510 -0.012 0.000 1.159 138 N CA -0.402 52.660 53.050 0.021 0.000 0.904 138 N CB 1.800 40.317 38.487 0.050 0.000 1.214 138 N HN 0.555 nan 8.380 nan 0.000 0.513 139 c N 1.258 119.853 118.600 -0.008 0.000 2.435 139 c HA 0.675 5.240 4.570 -0.008 0.000 0.333 139 c C 0.863 174.946 174.090 -0.012 0.000 1.202 139 c CA -0.786 55.529 56.329 -0.024 0.000 1.830 139 c CB -0.084 42.418 42.510 -0.013 0.000 2.326 139 c HN 0.666 nan 8.230 nan 0.000 0.507 140 I N 0.000 120.556 120.570 -0.023 0.000 2.984 140 I HA 0.000 4.165 4.170 -0.008 0.000 0.288 140 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 140 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 140 I HN 0.000 nan 8.210 nan 0.000 0.494