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 3k1h_1_A DATA FIRST_RESID 33 DATA SEQUENCE FSRDMKNINE SVGALQVLQI ACKKLFNKSM GLEDKDALQA SIIKQELREI DATA SEQUENCE VENCQFLASP LFDTQLNIAI NDEIFSMIVV NPLDLLENVG EFQAYLEEKL DATA SEQUENCE NEIKELLGYL SESLS 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 33 F HA 0.000 nan 4.527 nan 0.000 0.279 33 F C 0.000 175.824 175.800 0.040 0.000 0.967 33 F CA 0.000 58.025 58.000 0.041 0.000 1.383 33 F CB 0.000 39.027 39.000 0.045 0.000 1.145 34 S N 0.299 116.020 115.700 0.035 0.000 2.540 34 S HA 0.807 5.281 4.470 0.007 0.000 0.275 34 S C -1.303 173.318 174.600 0.034 0.000 1.123 34 S CA -0.478 57.742 58.200 0.034 0.000 0.907 34 S CB 1.954 65.171 63.200 0.029 0.000 1.081 34 S HN 0.977 nan 8.310 nan 0.000 0.476 35 R N 2.208 122.731 120.500 0.038 0.000 2.574 35 R HA 0.398 4.743 4.340 0.007 0.000 0.288 35 R C -1.790 174.536 176.300 0.045 0.000 1.004 35 R CA -0.804 55.322 56.100 0.042 0.000 0.895 35 R CB 1.532 31.865 30.300 0.055 0.000 1.191 35 R HN 0.563 nan 8.270 nan 0.000 0.444 36 D N 4.092 124.517 120.400 0.042 0.000 2.373 36 D HA 0.181 4.825 4.640 0.007 0.000 0.227 36 D C 0.296 176.627 176.300 0.052 0.000 1.091 36 D CA -0.264 53.762 54.000 0.043 0.000 0.840 36 D CB 1.142 41.963 40.800 0.034 0.000 1.060 36 D HN 0.133 nan 8.370 nan 0.000 0.502 37 M N 1.898 121.535 119.600 0.062 0.000 2.246 37 M HA 0.020 4.504 4.480 0.007 0.000 0.350 37 M C 1.574 177.910 176.300 0.060 0.000 1.406 37 M CA 0.188 55.533 55.300 0.075 0.000 1.089 37 M CB 0.833 33.477 32.600 0.073 0.000 1.782 37 M HN 0.354 nan 8.290 nan 0.000 0.457 38 K N 3.018 123.454 120.400 0.060 0.000 2.097 38 K HA -0.148 4.176 4.320 0.007 0.000 0.205 38 K C 0.168 176.793 176.600 0.041 0.000 1.050 38 K CA 1.515 57.828 56.287 0.043 0.000 0.938 38 K CB 0.396 32.917 32.500 0.035 0.000 0.718 38 K HN 0.906 nan 8.250 nan 0.000 0.442 39 N N -2.128 116.601 118.700 0.048 0.000 3.179 39 N HA -0.026 4.719 4.740 0.007 0.000 0.250 39 N C 0.219 175.751 175.510 0.037 0.000 1.507 39 N CA -0.626 52.447 53.050 0.039 0.000 0.883 39 N CB 0.050 38.557 38.487 0.034 0.000 1.435 39 N HN -0.069 nan 8.380 nan 0.000 0.532 40 I N -0.112 120.472 120.570 0.024 0.000 2.361 40 I HA -0.203 3.971 4.170 0.007 0.000 0.251 40 I C 0.906 177.030 176.117 0.011 0.000 1.133 40 I CA 1.325 62.631 61.300 0.010 0.000 1.413 40 I CB -0.204 37.798 38.000 0.002 0.000 1.073 40 I HN 0.421 nan 8.210 nan 0.000 0.424 41 N N 1.010 119.728 118.700 0.030 0.000 2.120 41 N HA -0.217 4.527 4.740 0.007 0.000 0.188 41 N C 1.646 177.207 175.510 0.086 0.000 1.024 41 N CA 1.602 54.680 53.050 0.047 0.000 0.852 41 N CB -0.354 38.168 38.487 0.059 0.000 1.003 41 N HN 0.523 nan 8.380 nan 0.000 0.424 42 E N 0.486 120.765 120.200 0.131 0.000 2.072 42 E HA -0.037 4.317 4.350 0.007 0.000 0.191 42 E C 1.960 178.603 176.600 0.071 0.000 0.985 42 E CA 0.887 57.436 56.400 0.248 0.000 0.801 42 E CB -0.042 29.807 29.700 0.249 0.000 0.750 42 E HN 0.237 nan 8.360 nan 0.000 0.452 43 S N 0.792 116.503 115.700 0.017 0.000 2.353 43 S HA -0.149 4.326 4.470 0.007 0.000 0.222 43 S C 2.288 176.809 174.600 -0.131 0.000 1.035 43 S CA 1.136 59.308 58.200 -0.047 0.000 1.025 43 S CB -0.298 62.888 63.200 -0.023 0.000 0.902 43 S HN 0.056 nan 8.310 nan 0.000 0.440 44 V N 1.690 121.537 119.914 -0.113 0.000 2.295 44 V HA -0.150 3.974 4.120 0.007 0.000 0.246 44 V C 2.632 178.584 176.094 -0.236 0.000 1.049 44 V CA 1.961 64.175 62.300 -0.143 0.000 1.024 44 V CB -1.559 30.209 31.823 -0.091 0.000 0.648 44 V HN 0.597 nan 8.190 nan 0.000 0.447 45 G N -0.396 108.226 108.800 -0.297 0.000 2.446 45 G HA2 -0.237 3.727 3.960 0.007 0.000 0.217 45 G HA3 -0.237 3.727 3.960 0.007 0.000 0.217 45 G C 1.797 176.094 174.900 -1.005 0.000 1.168 45 G CA 1.146 45.911 45.100 -0.558 0.000 0.771 45 G HN 0.612 nan 8.290 nan 0.000 0.551 46 A N 0.543 122.641 122.820 -1.202 0.000 1.883 46 A HA 0.042 4.366 4.320 0.007 0.000 0.217 46 A C 2.475 179.794 177.584 -0.442 0.000 1.186 46 A CA 1.463 52.983 52.037 -0.862 0.000 0.624 46 A CB -0.472 18.300 19.000 -0.380 0.000 0.822 46 A HN 0.360 nan 8.150 nan 0.000 0.444 47 L N -1.223 119.800 121.223 -0.332 0.000 2.056 47 L HA -0.219 4.126 4.340 0.007 0.000 0.207 47 L C 2.869 179.605 176.870 -0.225 0.000 1.078 47 L CA 1.644 56.341 54.840 -0.240 0.000 0.749 47 L CB -0.503 41.439 42.059 -0.195 0.000 0.901 47 L HN 0.483 nan 8.230 nan 0.000 0.433 48 Q N 0.219 119.878 119.800 -0.235 0.000 2.061 48 Q HA -0.182 4.163 4.340 0.007 0.000 0.204 48 Q C 2.081 177.984 176.000 -0.162 0.000 0.984 48 Q CA 2.131 57.825 55.803 -0.181 0.000 0.846 48 Q CB -0.436 28.203 28.738 -0.165 0.000 0.902 48 Q HN 0.293 nan 8.270 nan 0.000 0.421 49 V N 0.282 120.073 119.914 -0.205 0.000 2.358 49 V HA -0.195 3.929 4.120 0.007 0.000 0.246 49 V C 2.220 178.238 176.094 -0.126 0.000 1.047 49 V CA 1.522 63.742 62.300 -0.133 0.000 1.035 49 V CB -0.650 31.101 31.823 -0.120 0.000 0.658 49 V HN 0.405 nan 8.190 nan 0.000 0.452 50 L N 0.011 121.116 121.223 -0.197 0.000 2.056 50 L HA -0.174 4.170 4.340 0.007 0.000 0.207 50 L C 2.489 179.257 176.870 -0.170 0.000 1.078 50 L CA 2.149 56.839 54.840 -0.249 0.000 0.749 50 L CB -0.795 41.072 42.059 -0.320 0.000 0.901 50 L HN 0.402 nan 8.230 nan 0.000 0.433 51 Q N -0.399 119.312 119.800 -0.149 0.000 2.061 51 Q HA -0.241 4.103 4.340 0.007 0.000 0.204 51 Q C 2.281 178.243 176.000 -0.062 0.000 0.984 51 Q CA 2.514 58.249 55.803 -0.114 0.000 0.846 51 Q CB -0.259 28.406 28.738 -0.123 0.000 0.902 51 Q HN 0.646 nan 8.270 nan 0.000 0.421 52 I N 0.688 121.229 120.570 -0.050 0.000 2.163 52 I HA -0.305 3.870 4.170 0.007 0.000 0.243 52 I C 2.490 178.631 176.117 0.040 0.000 1.085 52 I CA 1.085 62.380 61.300 -0.007 0.000 1.347 52 I CB -0.471 37.524 38.000 -0.007 0.000 1.044 52 I HN 0.311 nan 8.210 nan 0.000 0.408 53 A N -0.166 122.689 122.820 0.059 0.000 1.877 53 A HA -0.249 4.075 4.320 0.007 0.000 0.216 53 A C 2.435 180.141 177.584 0.203 0.000 1.186 53 A CA 1.988 54.122 52.037 0.160 0.000 0.620 53 A CB -1.265 17.887 19.000 0.253 0.000 0.822 53 A HN 0.555 nan 8.150 nan 0.000 0.443 54 C N -0.805 118.585 119.300 0.151 0.000 2.440 54 C HA -0.031 4.434 4.460 0.007 0.000 0.278 54 C C 2.702 177.760 174.990 0.113 0.000 1.295 54 C CA 1.142 60.246 59.018 0.143 0.000 1.738 54 C CB -0.994 26.770 27.740 0.040 0.000 1.987 54 C HN 0.595 nan 8.230 nan 0.000 0.492 55 K N 0.851 121.290 120.400 0.066 0.000 2.057 55 K HA -0.139 4.186 4.320 0.007 0.000 0.207 55 K C 2.116 178.810 176.600 0.155 0.000 1.049 55 K CA 1.248 57.583 56.287 0.079 0.000 0.931 55 K CB -0.150 32.360 32.500 0.017 0.000 0.714 55 K HN 0.515 nan 8.250 nan 0.000 0.440 56 K N 0.806 121.285 120.400 0.132 0.000 2.057 56 K HA -0.098 4.226 4.320 0.007 0.000 0.207 56 K C 2.147 178.851 176.600 0.173 0.000 1.049 56 K CA 1.078 57.446 56.287 0.135 0.000 0.931 56 K CB -0.122 32.446 32.500 0.113 0.000 0.714 56 K HN 0.088 nan 8.250 nan 0.000 0.440 57 L N -0.158 121.188 121.223 0.205 0.000 2.046 57 L HA -0.189 4.155 4.340 0.007 0.000 0.208 57 L C 2.378 179.449 176.870 0.335 0.000 1.077 57 L CA 1.177 56.178 54.840 0.268 0.000 0.747 57 L CB -0.428 41.772 42.059 0.235 0.000 0.896 57 L HN 0.120 nan 8.230 nan 0.000 0.432 58 F N 1.196 121.220 119.950 0.123 0.000 2.075 58 F HA -0.229 4.303 4.527 0.007 0.000 0.297 58 F C 2.488 178.361 175.800 0.122 0.000 1.113 58 F CA 1.694 59.762 58.000 0.113 0.000 1.218 58 F CB -0.224 38.795 39.000 0.031 0.000 0.984 58 F HN 0.093 nan 8.300 nan 0.000 0.472 59 N N 0.767 119.648 118.700 0.301 0.000 2.120 59 N HA -0.169 4.576 4.740 0.007 0.000 0.188 59 N C 1.675 177.222 175.510 0.061 0.000 1.024 59 N CA 1.513 54.665 53.050 0.171 0.000 0.852 59 N CB -0.425 38.168 38.487 0.176 0.000 1.003 59 N HN 0.389 nan 8.380 nan 0.000 0.424 60 K N 0.513 120.961 120.400 0.079 0.000 2.288 60 K HA 0.019 4.343 4.320 0.007 0.000 0.201 60 K C 1.850 178.450 176.600 -0.001 0.000 1.048 60 K CA 0.927 57.239 56.287 0.041 0.000 0.956 60 K CB 0.014 32.548 32.500 0.056 0.000 0.746 60 K HN 0.199 nan 8.250 nan 0.000 0.461 61 S N 0.033 115.732 115.700 -0.001 0.000 2.558 61 S HA 0.041 4.515 4.470 0.007 0.000 0.217 61 S C 0.752 175.280 174.600 -0.120 0.000 0.975 61 S CA -0.247 57.912 58.200 -0.068 0.000 0.912 61 S CB -0.145 63.067 63.200 0.020 0.000 0.776 61 S HN 0.073 nan 8.310 nan 0.000 0.526 62 M N 2.575 122.097 119.600 -0.130 0.000 2.303 62 M HA 0.401 4.885 4.480 0.007 0.000 0.350 62 M C 1.286 177.538 176.300 -0.079 0.000 1.518 62 M CA 1.423 56.644 55.300 -0.132 0.000 1.070 62 M CB -0.141 32.406 32.600 -0.088 0.000 1.910 62 M HN 0.519 nan 8.290 nan 0.000 0.458 63 G N 3.534 112.290 108.800 -0.075 0.000 2.168 63 G HA2 -0.299 3.665 3.960 0.007 0.000 0.263 63 G HA3 -0.299 3.665 3.960 0.007 0.000 0.263 63 G C 0.507 175.373 174.900 -0.057 0.000 0.977 63 G CA 0.460 45.529 45.100 -0.053 0.000 0.659 63 G HN 0.746 nan 8.290 nan 0.000 0.533 64 L N 1.556 122.733 121.223 -0.077 0.000 2.079 64 L HA -0.039 4.306 4.340 0.007 0.000 0.210 64 L C 2.838 179.664 176.870 -0.074 0.000 1.081 64 L CA 3.039 57.827 54.840 -0.086 0.000 0.752 64 L CB -0.328 41.655 42.059 -0.128 0.000 0.896 64 L HN 0.578 nan 8.230 nan 0.000 0.433 65 E N -1.292 118.868 120.200 -0.066 0.000 2.209 65 E HA -0.259 4.095 4.350 0.007 0.000 0.196 65 E C 1.075 177.650 176.600 -0.041 0.000 0.993 65 E CA 1.685 58.053 56.400 -0.052 0.000 0.819 65 E CB -0.608 29.067 29.700 -0.042 0.000 0.745 65 E HN 0.575 nan 8.360 nan 0.000 0.477 66 D N 0.796 121.173 120.400 -0.038 0.000 2.333 66 D HA 0.055 4.700 4.640 0.007 0.000 0.208 66 D C 0.186 176.468 176.300 -0.030 0.000 0.984 66 D CA 0.222 54.204 54.000 -0.029 0.000 0.873 66 D CB 0.301 41.086 40.800 -0.024 0.000 0.935 66 D HN 0.178 nan 8.370 nan 0.000 0.521 67 K N 2.084 122.462 120.400 -0.037 0.000 2.295 67 K HA 0.088 4.412 4.320 0.007 0.000 0.270 67 K C 0.145 176.726 176.600 -0.033 0.000 1.011 67 K CA -0.377 55.889 56.287 -0.034 0.000 0.953 67 K CB 0.903 33.379 32.500 -0.040 0.000 0.956 67 K HN 0.093 nan 8.250 nan 0.000 0.477 68 D N 0.446 120.830 120.400 -0.027 0.000 2.363 68 D HA 0.042 4.687 4.640 0.007 0.000 0.240 68 D C 0.950 177.233 176.300 -0.028 0.000 1.236 68 D CA -0.178 53.807 54.000 -0.025 0.000 0.927 68 D CB 0.537 41.325 40.800 -0.020 0.000 1.150 68 D HN 0.407 nan 8.370 nan 0.000 0.458 69 A N 0.100 122.905 122.820 -0.026 0.000 1.940 69 A HA -0.146 4.179 4.320 0.007 0.000 0.219 69 A C 1.937 179.505 177.584 -0.027 0.000 1.176 69 A CA 1.547 53.568 52.037 -0.028 0.000 0.631 69 A CB -0.927 18.058 19.000 -0.024 0.000 0.814 69 A HN 0.612 nan 8.150 nan 0.000 0.446 70 L N -0.696 120.513 121.223 -0.023 0.000 2.005 70 L HA -0.143 4.201 4.340 0.007 0.000 0.207 70 L C 2.374 179.229 176.870 -0.024 0.000 1.072 70 L CA 2.196 57.023 54.840 -0.022 0.000 0.744 70 L CB -0.730 41.319 42.059 -0.017 0.000 0.895 70 L HN 0.324 nan 8.230 nan 0.000 0.433 71 Q N 0.148 119.933 119.800 -0.025 0.000 2.135 71 Q HA -0.164 4.181 4.340 0.007 0.000 0.204 71 Q C 2.305 178.283 176.000 -0.037 0.000 0.981 71 Q CA 1.814 57.600 55.803 -0.027 0.000 0.856 71 Q CB -0.884 27.839 28.738 -0.026 0.000 0.902 71 Q HN 0.693 nan 8.270 nan 0.000 0.425 72 A N 1.153 123.947 122.820 -0.042 0.000 1.898 72 A HA -0.173 4.152 4.320 0.007 0.000 0.216 72 A C 2.414 179.963 177.584 -0.058 0.000 1.181 72 A CA 2.047 54.050 52.037 -0.057 0.000 0.620 72 A CB -0.612 18.353 19.000 -0.059 0.000 0.819 72 A HN 0.504 nan 8.150 nan 0.000 0.442 73 S N 0.177 115.850 115.700 -0.046 0.000 2.368 73 S HA -0.129 4.346 4.470 0.007 0.000 0.225 73 S C 1.888 176.465 174.600 -0.038 0.000 1.030 73 S CA 1.423 59.597 58.200 -0.042 0.000 0.999 73 S CB -0.770 62.410 63.200 -0.032 0.000 0.844 73 S HN 0.464 nan 8.310 nan 0.000 0.459 74 I N 1.489 122.040 120.570 -0.032 0.000 2.179 74 I HA -0.134 4.040 4.170 0.007 0.000 0.242 74 I C 2.473 178.572 176.117 -0.030 0.000 1.088 74 I CA 1.437 62.721 61.300 -0.026 0.000 1.357 74 I CB -0.448 37.540 38.000 -0.020 0.000 1.051 74 I HN 0.273 nan 8.210 nan 0.000 0.409 75 I N 0.665 121.212 120.570 -0.039 0.000 2.208 75 I HA -0.307 3.867 4.170 0.007 0.000 0.245 75 I C 2.480 178.561 176.117 -0.061 0.000 1.097 75 I CA 1.573 62.845 61.300 -0.046 0.000 1.363 75 I CB -0.386 37.578 38.000 -0.059 0.000 1.051 75 I HN 0.145 nan 8.210 nan 0.000 0.413 76 K N 0.066 120.419 120.400 -0.078 0.000 2.097 76 K HA -0.258 4.066 4.320 0.007 0.000 0.206 76 K C 2.181 178.745 176.600 -0.060 0.000 1.049 76 K CA 1.332 57.563 56.287 -0.093 0.000 0.933 76 K CB -0.173 32.268 32.500 -0.099 0.000 0.717 76 K HN 0.127 nan 8.250 nan 0.000 0.442 77 Q N 1.520 121.295 119.800 -0.042 0.000 2.124 77 Q HA -0.162 4.183 4.340 0.007 0.000 0.202 77 Q C 1.434 177.425 176.000 -0.016 0.000 0.977 77 Q CA 1.694 57.481 55.803 -0.026 0.000 0.850 77 Q CB 0.048 28.774 28.738 -0.020 0.000 0.901 77 Q HN 0.313 nan 8.270 nan 0.000 0.429 78 E N -0.471 119.721 120.200 -0.013 0.000 2.077 78 E HA -0.149 4.206 4.350 0.007 0.000 0.193 78 E C 2.001 178.607 176.600 0.011 0.000 0.989 78 E CA 1.200 57.602 56.400 0.002 0.000 0.800 78 E CB -0.142 29.561 29.700 0.005 0.000 0.746 78 E HN 0.343 nan 8.360 nan 0.000 0.452 79 L N 0.453 121.677 121.223 0.001 0.000 2.017 79 L HA -0.201 4.144 4.340 0.007 0.000 0.208 79 L C 2.572 179.445 176.870 0.005 0.000 1.073 79 L CA 1.288 56.142 54.840 0.023 0.000 0.745 79 L CB -0.428 41.631 42.059 -0.000 0.000 0.894 79 L HN 0.061 nan 8.230 nan 0.000 0.432 80 R N 0.127 120.617 120.500 -0.016 0.000 2.091 80 R HA -0.193 4.152 4.340 0.007 0.000 0.238 80 R C 2.212 178.504 176.300 -0.013 0.000 1.136 80 R CA 1.645 57.730 56.100 -0.025 0.000 0.959 80 R CB -0.311 29.975 30.300 -0.024 0.000 0.856 80 R HN 0.454 nan 8.270 nan 0.000 0.437 81 E N 0.434 120.635 120.200 0.003 0.000 2.106 81 E HA -0.162 4.192 4.350 0.007 0.000 0.192 81 E C 1.998 178.619 176.600 0.035 0.000 0.984 81 E CA 1.005 57.416 56.400 0.018 0.000 0.806 81 E CB -0.091 29.621 29.700 0.019 0.000 0.750 81 E HN 0.317 nan 8.360 nan 0.000 0.458 82 I N 0.494 121.088 120.570 0.041 0.000 2.208 82 I HA -0.279 3.896 4.170 0.007 0.000 0.245 82 I C 2.260 178.431 176.117 0.090 0.000 1.097 82 I CA 0.856 62.201 61.300 0.075 0.000 1.363 82 I CB -0.156 37.898 38.000 0.089 0.000 1.051 82 I HN 0.006 nan 8.210 nan 0.000 0.413 83 V N 0.437 120.338 119.914 -0.021 0.000 2.307 83 V HA -0.251 3.874 4.120 0.007 0.000 0.245 83 V C 2.293 178.414 176.094 0.044 0.000 1.045 83 V CA 1.858 64.067 62.300 -0.152 0.000 1.024 83 V CB -0.619 30.966 31.823 -0.397 0.000 0.651 83 V HN 0.415 nan 8.190 nan 0.000 0.449 84 E N 0.373 120.590 120.200 0.029 0.000 2.153 84 E HA -0.176 4.178 4.350 0.007 0.000 0.194 84 E C 1.650 178.300 176.600 0.083 0.000 0.988 84 E CA 1.158 57.590 56.400 0.054 0.000 0.811 84 E CB -0.133 29.585 29.700 0.029 0.000 0.746 84 E HN 0.540 nan 8.360 nan 0.000 0.466 85 N N -0.093 118.661 118.700 0.091 0.000 2.336 85 N HA -0.014 4.730 4.740 0.007 0.000 0.189 85 N C -0.256 175.327 175.510 0.122 0.000 1.113 85 N CA 0.123 53.228 53.050 0.091 0.000 0.858 85 N CB 0.034 38.565 38.487 0.074 0.000 0.970 85 N HN 0.053 nan 8.380 nan 0.000 0.471 86 C N 2.879 122.288 119.300 0.181 0.000 2.555 86 C HA 0.321 4.786 4.460 0.007 0.000 0.385 86 C C 0.110 175.196 174.990 0.160 0.000 1.296 86 C CA -0.220 58.919 59.018 0.203 0.000 1.757 86 C CB -1.821 26.138 27.740 0.365 0.000 2.445 86 C HN 0.468 nan 8.230 nan 0.000 0.571 87 Q N 4.805 124.683 119.800 0.130 0.000 2.482 87 Q HA 0.727 5.072 4.340 0.007 0.000 0.286 87 Q C -1.532 174.587 176.000 0.199 0.000 1.007 87 Q CA -0.742 55.139 55.803 0.131 0.000 0.801 87 Q CB 1.714 30.508 28.738 0.093 0.000 1.455 87 Q HN 0.597 nan 8.270 nan 0.000 0.398 88 F N 2.562 122.512 119.950 0.000 0.000 2.588 88 F HA 0.457 4.984 4.527 0.000 0.000 0.318 88 F C -0.786 175.012 175.800 -0.003 0.000 1.155 88 F CA -0.957 57.038 58.000 -0.007 0.000 0.967 88 F CB 1.418 40.404 39.000 -0.022 0.000 1.236 88 F HN 0.776 nan 8.300 nan 0.000 0.455 89 L N 5.937 126.758 121.223 -0.671 0.000 3.678 89 L HA -0.258 4.086 4.340 0.007 0.000 0.425 89 L C 0.817 177.555 176.870 -0.219 0.000 1.240 89 L CA 0.693 55.221 54.840 -0.520 0.000 0.876 89 L CB -1.800 39.845 42.059 -0.691 0.000 1.766 89 L HN 1.360 nan 8.230 nan 0.000 0.917 90 A N -1.323 121.425 122.820 -0.120 0.000 2.822 90 A HA -0.147 4.177 4.320 0.007 0.000 0.287 90 A C 0.554 178.124 177.584 -0.023 0.000 1.479 90 A CA 1.494 53.502 52.037 -0.048 0.000 0.779 90 A CB -1.257 17.714 19.000 -0.048 0.000 1.022 90 A HN 0.921 nan 8.150 nan 0.000 0.532 91 S N -0.596 115.100 115.700 -0.007 0.000 2.546 91 S HA 0.772 5.246 4.470 0.007 0.000 0.274 91 S C -3.063 171.575 174.600 0.064 0.000 1.121 91 S CA -1.048 57.165 58.200 0.023 0.000 0.887 91 S CB 1.688 64.893 63.200 0.008 0.000 1.094 91 S HN 0.234 nan 8.310 nan 0.000 0.474 92 P HA 0.286 nan 4.420 nan 0.000 0.272 92 P C 0.109 177.456 177.300 0.077 0.000 1.230 92 P CA -0.275 62.882 63.100 0.094 0.000 0.788 92 P CB 0.575 32.338 31.700 0.104 0.000 0.949 93 L N -0.601 120.650 121.223 0.046 0.000 2.547 93 L HA 0.226 4.570 4.340 0.007 0.000 0.218 93 L C 0.921 177.702 176.870 -0.149 0.000 1.048 93 L CA 0.119 54.911 54.840 -0.079 0.000 0.859 93 L CB -0.232 41.713 42.059 -0.189 0.000 1.128 93 L HN 0.182 nan 8.230 nan 0.000 0.483 94 F N 1.383 121.364 119.950 0.052 0.000 2.459 94 F HA 0.058 4.590 4.527 0.007 0.000 0.346 94 F C 0.971 176.804 175.800 0.055 0.000 1.128 94 F CA 0.056 58.089 58.000 0.056 0.000 1.268 94 F CB 0.188 39.225 39.000 0.061 0.000 1.161 94 F HN 0.080 nan 8.300 nan 0.000 0.583 95 D N 0.239 120.797 120.400 0.263 0.000 3.012 95 D HA -0.185 4.460 4.640 0.007 0.000 0.222 95 D C -0.447 175.918 176.300 0.108 0.000 1.167 95 D CA 1.079 55.177 54.000 0.163 0.000 0.854 95 D CB -1.531 39.354 40.800 0.142 0.000 1.107 95 D HN 0.461 nan 8.370 nan 0.000 0.421 96 T N 0.610 115.217 114.554 0.088 0.000 2.881 96 T HA 0.284 4.638 4.350 0.007 0.000 0.291 96 T C -0.033 174.693 174.700 0.043 0.000 0.990 96 T CA -0.610 61.525 62.100 0.058 0.000 0.976 96 T CB 2.354 71.252 68.868 0.049 0.000 0.970 96 T HN 0.061 nan 8.240 nan 0.000 0.438 97 Q N 3.977 123.803 119.800 0.043 0.000 2.262 97 Q HA 0.269 4.614 4.340 0.007 0.000 0.272 97 Q C -0.932 175.088 176.000 0.033 0.000 1.076 97 Q CA -0.084 55.742 55.803 0.037 0.000 0.905 97 Q CB 0.200 28.961 28.738 0.037 0.000 1.182 97 Q HN 0.589 nan 8.270 nan 0.000 0.390 98 L N 4.780 126.019 121.223 0.026 0.000 2.257 98 L HA 0.388 4.733 4.340 0.007 0.000 0.290 98 L C -0.325 176.570 176.870 0.043 0.000 1.044 98 L CA -0.755 54.102 54.840 0.027 0.000 0.810 98 L CB 0.885 42.945 42.059 0.001 0.000 1.193 98 L HN 0.598 nan 8.230 nan 0.000 0.425 99 N N 5.350 124.079 118.700 0.050 0.000 2.425 99 N HA 0.559 5.304 4.740 0.007 0.000 0.268 99 N C -0.741 174.812 175.510 0.072 0.000 0.991 99 N CA -0.186 52.901 53.050 0.063 0.000 0.931 99 N CB 2.342 40.858 38.487 0.049 0.000 1.130 99 N HN 0.453 nan 8.380 nan 0.000 0.493 100 I N 1.231 121.865 120.570 0.105 0.000 2.478 100 I HA 0.357 4.532 4.170 0.007 0.000 0.287 100 I C -0.059 176.148 176.117 0.151 0.000 1.042 100 I CA -0.947 60.414 61.300 0.102 0.000 1.067 100 I CB 1.847 39.893 38.000 0.077 0.000 1.233 100 I HN 0.381 nan 8.210 nan 0.000 0.431 101 A N 8.012 130.897 122.820 0.108 0.000 2.362 101 A HA 0.781 5.105 4.320 0.007 0.000 0.276 101 A C -0.428 177.223 177.584 0.111 0.000 1.153 101 A CA -0.033 52.078 52.037 0.122 0.000 0.813 101 A CB 0.069 19.113 19.000 0.074 0.000 1.081 101 A HN 0.675 nan 8.150 nan 0.000 0.507 102 I N 2.539 123.210 120.570 0.168 0.000 2.478 102 I HA 0.233 4.408 4.170 0.007 0.000 0.287 102 I C -0.407 175.772 176.117 0.104 0.000 1.042 102 I CA -0.788 60.558 61.300 0.076 0.000 1.067 102 I CB 1.612 39.562 38.000 -0.083 0.000 1.233 102 I HN 0.706 nan 8.210 nan 0.000 0.431 103 N N 5.537 124.266 118.700 0.049 0.000 2.699 103 N HA -0.219 4.525 4.740 0.007 0.000 0.256 103 N C -0.410 175.130 175.510 0.050 0.000 0.993 103 N CA 1.334 54.407 53.050 0.038 0.000 0.759 103 N CB -0.826 37.671 38.487 0.016 0.000 0.906 103 N HN 0.834 nan 8.380 nan 0.000 0.541 104 D N -2.237 118.193 120.400 0.050 0.000 3.090 104 D HA -0.177 4.468 4.640 0.007 0.000 0.215 104 D C -0.248 176.075 176.300 0.039 0.000 1.140 104 D CA 1.203 55.225 54.000 0.037 0.000 0.937 104 D CB -1.056 39.755 40.800 0.018 0.000 1.108 104 D HN 0.698 nan 8.370 nan 0.000 0.420 105 E N -0.199 120.050 120.200 0.082 0.000 2.266 105 E HA 0.614 4.968 4.350 0.007 0.000 0.268 105 E C 0.087 176.748 176.600 0.101 0.000 0.879 105 E CA -0.791 55.637 56.400 0.045 0.000 0.762 105 E CB 2.147 31.870 29.700 0.038 0.000 1.199 105 E HN 0.053 nan 8.360 nan 0.000 0.422 106 I N 3.082 123.648 120.570 -0.008 0.000 2.315 106 I HA 0.263 4.437 4.170 0.007 0.000 0.291 106 I C -0.613 175.476 176.117 -0.047 0.000 1.006 106 I CA -0.311 61.016 61.300 0.045 0.000 1.265 106 I CB 0.361 38.370 38.000 0.016 0.000 1.387 106 I HN 0.322 nan 8.210 nan 0.000 0.475 107 F N 3.654 123.616 119.950 0.019 0.000 2.425 107 F HA 0.449 4.982 4.527 0.009 0.000 0.331 107 F C 0.524 176.335 175.800 0.019 0.000 1.085 107 F CA -0.272 57.744 58.000 0.028 0.000 1.028 107 F CB 1.783 40.816 39.000 0.055 0.000 1.177 107 F HN 0.309 nan 8.300 nan 0.000 0.487 108 S N 2.887 118.689 115.700 0.170 0.000 2.521 108 S HA 0.661 5.136 4.470 0.007 0.000 0.295 108 S C -1.104 173.550 174.600 0.091 0.000 1.098 108 S CA -0.666 57.594 58.200 0.101 0.000 0.999 108 S CB 1.879 65.110 63.200 0.050 0.000 1.034 108 S HN 0.560 nan 8.310 nan 0.000 0.483 109 M N 3.893 123.527 119.600 0.056 0.000 2.259 109 M HA 0.692 5.176 4.480 0.007 0.000 0.304 109 M C -1.811 174.496 176.300 0.012 0.000 1.019 109 M CA -0.540 54.773 55.300 0.021 0.000 0.922 109 M CB 1.181 33.775 32.600 -0.010 0.000 1.600 109 M HN 0.758 nan 8.290 nan 0.000 0.433 110 I N 5.038 125.618 120.570 0.017 0.000 2.533 110 I HA 0.681 4.855 4.170 0.007 0.000 0.290 110 I C -1.683 174.466 176.117 0.052 0.000 1.056 110 I CA -0.790 60.532 61.300 0.037 0.000 1.057 110 I CB 1.794 39.835 38.000 0.068 0.000 1.240 110 I HN 0.549 nan 8.210 nan 0.000 0.423 111 V N 7.914 127.866 119.914 0.063 0.000 2.350 111 V HA 0.330 4.454 4.120 0.007 0.000 0.285 111 V C 0.080 176.381 176.094 0.346 0.000 1.014 111 V CA -0.658 61.743 62.300 0.167 0.000 0.831 111 V CB 1.319 33.179 31.823 0.062 0.000 1.000 111 V HN 0.466 nan 8.190 nan 0.000 0.433 112 V N 3.761 123.917 119.914 0.404 0.000 2.811 112 V HA 0.125 4.249 4.120 0.007 0.000 0.302 112 V C 0.991 177.258 176.094 0.288 0.000 1.063 112 V CA -0.487 61.979 62.300 0.276 0.000 1.088 112 V CB 0.979 32.884 31.823 0.137 0.000 0.982 112 V HN 0.954 nan 8.190 nan 0.000 0.485 113 N N 6.153 124.954 118.700 0.169 0.000 2.256 113 N HA -0.043 4.701 4.740 0.007 0.000 0.277 113 N C -1.339 174.169 175.510 -0.004 0.000 1.362 113 N CA -0.967 52.089 53.050 0.009 0.000 0.861 113 N CB 0.821 39.302 38.487 -0.009 0.000 1.136 113 N HN 0.417 nan 8.380 nan 0.000 0.492 114 P HA 0.016 nan 4.420 nan 0.000 0.249 114 P C 1.244 178.683 177.300 0.232 0.000 1.229 114 P CA 0.359 63.487 63.100 0.046 0.000 0.788 114 P CB 0.294 31.960 31.700 -0.056 0.000 1.072 115 L N -0.136 121.180 121.223 0.155 0.000 2.275 115 L HA -0.100 4.245 4.340 0.007 0.000 0.215 115 L C 1.970 178.878 176.870 0.063 0.000 1.119 115 L CA 1.140 56.062 54.840 0.137 0.000 0.790 115 L CB -0.885 41.190 42.059 0.027 0.000 0.919 115 L HN -0.037 nan 8.230 nan 0.000 0.443 116 D N 0.612 121.036 120.400 0.039 0.000 2.178 116 D HA -0.135 4.509 4.640 0.007 0.000 0.201 116 D C 2.151 178.464 176.300 0.023 0.000 0.980 116 D CA 1.231 55.236 54.000 0.008 0.000 0.842 116 D CB 0.046 40.836 40.800 -0.017 0.000 0.948 116 D HN 0.404 nan 8.370 nan 0.000 0.472 117 L N 0.456 121.728 121.223 0.082 0.000 2.554 117 L HA -0.023 4.322 4.340 0.007 0.000 0.226 117 L C 2.084 179.033 176.870 0.131 0.000 1.137 117 L CA -0.204 54.703 54.840 0.112 0.000 0.863 117 L CB -0.072 42.067 42.059 0.133 0.000 0.985 117 L HN -0.021 nan 8.230 nan 0.000 0.451 118 L N 0.329 121.577 121.223 0.041 0.000 2.265 118 L HA -0.168 4.176 4.340 0.007 0.000 0.215 118 L C 2.498 179.283 176.870 -0.141 0.000 1.117 118 L CA 1.548 56.255 54.840 -0.220 0.000 0.782 118 L CB -0.689 41.154 42.059 -0.360 0.000 0.914 118 L HN 0.272 nan 8.230 nan 0.000 0.441 119 E N -0.246 119.914 120.200 -0.067 0.000 2.160 119 E HA -0.206 4.148 4.350 0.007 0.000 0.195 119 E C 0.410 176.989 176.600 -0.035 0.000 0.991 119 E CA 0.611 56.981 56.400 -0.050 0.000 0.810 119 E CB 0.036 29.718 29.700 -0.030 0.000 0.742 119 E HN 0.382 nan 8.360 nan 0.000 0.466 120 N N 0.029 118.723 118.700 -0.010 0.000 2.564 120 N HA 0.048 4.793 4.740 0.007 0.000 0.248 120 N C 0.649 176.179 175.510 0.034 0.000 0.986 120 N CA -0.107 52.948 53.050 0.009 0.000 0.921 120 N CB 1.525 40.026 38.487 0.024 0.000 1.136 120 N HN -0.226 nan 8.380 nan 0.000 0.509 121 V N 3.022 122.935 119.914 -0.002 0.000 2.407 121 V HA -0.139 3.986 4.120 0.007 0.000 0.248 121 V C 2.354 178.500 176.094 0.088 0.000 1.055 121 V CA 2.346 64.649 62.300 0.006 0.000 1.049 121 V CB -0.804 30.982 31.823 -0.062 0.000 0.662 121 V HN 0.731 nan 8.190 nan 0.000 0.455 122 G N -0.399 108.437 108.800 0.060 0.000 2.440 122 G HA2 -0.247 3.717 3.960 0.007 0.000 0.218 122 G HA3 -0.247 3.717 3.960 0.007 0.000 0.218 122 G C 1.467 176.438 174.900 0.118 0.000 1.154 122 G CA 0.969 46.113 45.100 0.074 0.000 0.767 122 G HN 0.587 nan 8.290 nan 0.000 0.552 123 E N -0.480 119.794 120.200 0.123 0.000 2.072 123 E HA -0.069 4.285 4.350 0.007 0.000 0.191 123 E C 2.087 178.810 176.600 0.206 0.000 0.985 123 E CA 0.599 57.082 56.400 0.138 0.000 0.801 123 E CB -0.253 29.505 29.700 0.097 0.000 0.750 123 E HN 0.432 nan 8.360 nan 0.000 0.452 124 F N 2.316 122.304 119.950 0.063 0.000 2.065 124 F HA -0.306 4.225 4.527 0.007 0.000 0.298 124 F C 2.283 178.181 175.800 0.163 0.000 1.112 124 F CA 1.944 59.999 58.000 0.093 0.000 1.212 124 F CB -0.067 38.949 39.000 0.027 0.000 0.975 124 F HN -0.048 nan 8.300 nan 0.000 0.476 125 Q N -0.195 119.763 119.800 0.263 0.000 2.079 125 Q HA -0.132 4.212 4.340 0.007 0.000 0.200 125 Q C 2.496 178.686 176.000 0.317 0.000 0.974 125 Q CA 1.337 57.266 55.803 0.211 0.000 0.840 125 Q CB -0.521 28.220 28.738 0.006 0.000 0.898 125 Q HN 0.546 nan 8.270 nan 0.000 0.430 126 A N 0.373 123.328 122.820 0.225 0.000 1.908 126 A HA -0.242 4.082 4.320 0.007 0.000 0.218 126 A C 1.924 179.603 177.584 0.158 0.000 1.181 126 A CA 1.498 53.644 52.037 0.182 0.000 0.627 126 A CB -0.910 18.177 19.000 0.144 0.000 0.818 126 A HN 0.504 nan 8.150 nan 0.000 0.445 127 Y N 0.497 120.815 120.300 0.031 0.000 2.114 127 Y HA -0.173 4.381 4.550 0.008 0.000 0.284 127 Y C 2.005 177.887 175.900 -0.029 0.000 1.143 127 Y CA 1.915 60.010 58.100 -0.009 0.000 1.135 127 Y CB -0.438 38.002 38.460 -0.033 0.000 0.980 127 Y HN 0.214 nan 8.280 nan 0.000 0.499 128 L N 0.101 121.285 121.223 -0.065 0.000 2.079 128 L HA -0.232 4.113 4.340 0.007 0.000 0.210 128 L C 2.571 179.346 176.870 -0.157 0.000 1.081 128 L CA 1.942 56.699 54.840 -0.139 0.000 0.752 128 L CB -0.631 41.419 42.059 -0.015 0.000 0.896 128 L HN 0.311 nan 8.230 nan 0.000 0.433 129 E N 0.379 120.530 120.200 -0.080 0.000 2.051 129 E HA -0.252 4.103 4.350 0.007 0.000 0.192 129 E C 2.006 178.498 176.600 -0.179 0.000 0.991 129 E CA 1.449 57.726 56.400 -0.206 0.000 0.799 129 E CB 0.091 29.732 29.700 -0.098 0.000 0.748 129 E HN 0.508 nan 8.360 nan 0.000 0.449 130 E N 0.181 120.296 120.200 -0.141 0.000 2.058 130 E HA -0.197 4.158 4.350 0.007 0.000 0.194 130 E C 2.162 178.641 176.600 -0.202 0.000 0.997 130 E CA 1.034 57.348 56.400 -0.144 0.000 0.801 130 E CB 0.050 29.684 29.700 -0.109 0.000 0.746 130 E HN 0.057 nan 8.360 nan 0.000 0.450 131 K N 0.703 120.918 120.400 -0.309 0.000 2.097 131 K HA -0.091 4.234 4.320 0.007 0.000 0.205 131 K C 2.235 178.702 176.600 -0.221 0.000 1.050 131 K CA 0.797 56.904 56.287 -0.301 0.000 0.938 131 K CB -0.409 31.836 32.500 -0.426 0.000 0.718 131 K HN 0.189 nan 8.250 nan 0.000 0.442 132 L N 1.447 122.538 121.223 -0.219 0.000 2.083 132 L HA -0.199 4.145 4.340 0.007 0.000 0.209 132 L C 1.954 178.712 176.870 -0.186 0.000 1.083 132 L CA 0.977 55.697 54.840 -0.200 0.000 0.752 132 L CB -0.443 41.477 42.059 -0.231 0.000 0.899 132 L HN 0.173 nan 8.230 nan 0.000 0.433 133 N N -0.010 118.584 118.700 -0.177 0.000 2.188 133 N HA -0.170 4.574 4.740 0.007 0.000 0.184 133 N C 1.721 177.141 175.510 -0.150 0.000 1.018 133 N CA 1.174 54.133 53.050 -0.152 0.000 0.858 133 N CB -0.091 38.321 38.487 -0.125 0.000 0.989 133 N HN 0.455 nan 8.380 nan 0.000 0.426 134 E N 0.560 120.675 120.200 -0.142 0.000 2.072 134 E HA -0.060 4.294 4.350 0.007 0.000 0.191 134 E C 2.024 178.525 176.600 -0.165 0.000 0.985 134 E CA 0.604 56.927 56.400 -0.129 0.000 0.801 134 E CB -0.070 29.572 29.700 -0.097 0.000 0.750 134 E HN 0.332 nan 8.360 nan 0.000 0.452 135 I N 1.382 121.851 120.570 -0.169 0.000 2.226 135 I HA -0.295 3.879 4.170 0.007 0.000 0.245 135 I C 2.633 178.627 176.117 -0.205 0.000 1.100 135 I CA 1.165 62.358 61.300 -0.179 0.000 1.374 135 I CB -0.211 37.687 38.000 -0.171 0.000 1.057 135 I HN 0.034 nan 8.210 nan 0.000 0.413 136 K N 0.863 121.144 120.400 -0.199 0.000 2.032 136 K HA -0.231 4.094 4.320 0.007 0.000 0.209 136 K C 2.074 178.508 176.600 -0.277 0.000 1.048 136 K CA 1.512 57.676 56.287 -0.205 0.000 0.927 136 K CB 0.017 32.413 32.500 -0.174 0.000 0.712 136 K HN 0.180 nan 8.250 nan 0.000 0.441 137 E N 0.911 120.918 120.200 -0.322 0.000 2.058 137 E HA -0.193 4.161 4.350 0.007 0.000 0.194 137 E C 2.161 178.236 176.600 -0.874 0.000 0.997 137 E CA 1.163 57.236 56.400 -0.544 0.000 0.801 137 E CB -0.238 29.202 29.700 -0.433 0.000 0.746 137 E HN 0.390 nan 8.360 nan 0.000 0.450 138 L N 0.364 121.243 121.223 -0.573 0.000 2.046 138 L HA -0.158 4.187 4.340 0.007 0.000 0.208 138 L C 2.669 179.322 176.870 -0.363 0.000 1.077 138 L CA 0.726 55.272 54.840 -0.490 0.000 0.747 138 L CB -0.428 41.476 42.059 -0.259 0.000 0.896 138 L HN 0.102 nan 8.230 nan 0.000 0.432 139 L N -0.424 120.626 121.223 -0.288 0.000 2.083 139 L HA -0.157 4.187 4.340 0.007 0.000 0.209 139 L C 2.637 179.392 176.870 -0.192 0.000 1.083 139 L CA 1.280 55.997 54.840 -0.205 0.000 0.752 139 L CB -1.008 40.946 42.059 -0.175 0.000 0.899 139 L HN 0.331 nan 8.230 nan 0.000 0.433 140 G N -0.748 107.892 108.800 -0.266 0.000 2.459 140 G HA2 -0.301 3.663 3.960 0.007 0.000 0.217 140 G HA3 -0.301 3.663 3.960 0.007 0.000 0.217 140 G C 1.246 176.095 174.900 -0.084 0.000 1.183 140 G CA 0.729 45.708 45.100 -0.201 0.000 0.776 140 G HN 0.227 nan 8.290 nan 0.000 0.552 141 Y N 0.704 120.913 120.300 -0.152 0.000 2.145 141 Y HA 0.025 4.580 4.550 0.007 0.000 0.286 141 Y C 2.823 178.634 175.900 -0.148 0.000 1.145 141 Y CA 0.250 58.246 58.100 -0.172 0.000 1.148 141 Y CB -1.134 37.149 38.460 -0.296 0.000 0.981 141 Y HN 0.078 nan 8.280 nan 0.000 0.507 142 L N -0.884 120.337 121.223 -0.004 0.000 2.042 142 L HA -0.245 4.100 4.340 0.007 0.000 0.210 142 L C 2.436 179.288 176.870 -0.030 0.000 1.076 142 L CA 1.600 56.418 54.840 -0.036 0.000 0.749 142 L CB -0.705 41.312 42.059 -0.071 0.000 0.893 142 L HN 0.107 nan 8.230 nan 0.000 0.432 143 S N -0.534 115.142 115.700 -0.040 0.000 2.383 143 S HA -0.214 4.260 4.470 0.007 0.000 0.229 143 S C 1.800 176.390 174.600 -0.016 0.000 1.030 143 S CA 1.305 59.485 58.200 -0.033 0.000 1.002 143 S CB -0.250 62.924 63.200 -0.043 0.000 0.829 143 S HN 0.463 nan 8.310 nan 0.000 0.467 144 E N 1.010 121.209 120.200 -0.001 0.000 2.077 144 E HA -0.090 4.264 4.350 0.007 0.000 0.193 144 E C 2.187 178.785 176.600 -0.003 0.000 0.989 144 E CA 1.297 57.699 56.400 0.004 0.000 0.800 144 E CB -0.166 29.545 29.700 0.019 0.000 0.746 144 E HN 0.360 nan 8.360 nan 0.000 0.452 145 S N 0.898 116.595 115.700 -0.004 0.000 2.402 145 S HA -0.067 4.408 4.470 0.007 0.000 0.229 145 S C 1.986 176.582 174.600 -0.007 0.000 1.021 145 S CA 0.621 58.817 58.200 -0.006 0.000 0.974 145 S CB -0.077 63.119 63.200 -0.007 0.000 0.800 145 S HN 0.183 nan 8.310 nan 0.000 0.484 146 L N 0.933 122.149 121.223 -0.011 0.000 2.141 146 L HA -0.010 4.335 4.340 0.007 0.000 0.209 146 L C 1.389 178.253 176.870 -0.010 0.000 1.094 146 L CA 0.346 55.179 54.840 -0.012 0.000 0.763 146 L CB -0.453 41.595 42.059 -0.017 0.000 0.908 146 L HN 0.157 nan 8.230 nan 0.000 0.437 147 S N 0.000 115.694 115.700 -0.009 0.000 2.498 147 S HA 0.000 4.474 4.470 0.007 0.000 0.327 147 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 147 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517