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 2qp1_1_P DATA FIRST_RESID 1 DATA SEQUENCE SNIIKQLEQE QMKQDVPSFR PGDTVEVKVW VVEGSKKRLQ AFEGVVIAIR DATA SEQUENCE NRGLHSAFTV RKISNGEGVE RVFQTHSPVV DSISVKRRGA VRKAKLYYLR DATA SEQUENCE ERTGKAARIK ERLN 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.612 174.600 0.021 0.000 1.055 1 S CA 0.000 58.217 58.200 0.027 0.000 1.107 1 S CB 0.000 63.214 63.200 0.023 0.000 0.593 2 N N 1.915 120.625 118.700 0.016 0.000 2.013 2 N HA -0.009 4.731 4.740 0.000 0.000 0.195 2 N C 1.825 177.341 175.510 0.010 0.000 1.051 2 N CA 2.187 55.244 53.050 0.012 0.000 0.851 2 N CB -0.505 37.987 38.487 0.010 0.000 1.044 2 N HN 0.504 nan 8.380 nan 0.000 0.422 3 I N 1.061 121.638 120.570 0.011 0.000 2.208 3 I HA -0.160 4.010 4.170 0.000 0.000 0.245 3 I C 1.024 177.147 176.117 0.011 0.000 1.097 3 I CA 0.962 62.268 61.300 0.010 0.000 1.363 3 I CB -0.625 37.382 38.000 0.011 0.000 1.051 3 I HN 0.146 nan 8.210 nan 0.000 0.413 4 I N -0.040 120.541 120.570 0.017 0.000 2.926 4 I HA -0.064 4.106 4.170 0.000 0.000 0.198 4 I C 1.964 178.090 176.117 0.015 0.000 1.339 4 I CA -0.308 61.005 61.300 0.022 0.000 0.659 4 I CB -0.201 37.822 38.000 0.038 0.000 1.805 4 I HN 0.133 nan 8.210 nan 0.000 0.995 5 K N 0.357 120.767 120.400 0.017 0.000 11.155 5 K HA -0.338 3.982 4.320 0.000 0.000 0.529 5 K C 1.646 178.241 176.600 -0.008 0.000 0.388 5 K CA 2.429 58.720 56.287 0.007 0.000 1.934 5 K CB -1.560 30.947 32.500 0.012 0.000 0.783 5 K HN 0.777 nan 8.250 nan 0.000 1.245 6 Q N 1.023 120.820 119.800 -0.005 0.000 2.170 6 Q HA -0.137 4.203 4.340 0.000 0.000 0.203 6 Q C 2.057 178.048 176.000 -0.016 0.000 0.976 6 Q CA 1.950 57.746 55.803 -0.011 0.000 0.858 6 Q CB -0.172 28.562 28.738 -0.006 0.000 0.907 6 Q HN 0.449 nan 8.270 nan 0.000 0.433 7 L N 0.761 121.978 121.223 -0.010 0.000 2.313 7 L HA 0.038 4.378 4.340 0.000 0.000 0.214 7 L C 1.882 178.739 176.870 -0.022 0.000 1.119 7 L CA 1.364 56.198 54.840 -0.010 0.000 0.809 7 L CB -0.122 41.938 42.059 0.003 0.000 0.933 7 L HN 0.139 nan 8.230 nan 0.000 0.449 8 E N -0.844 119.338 120.200 -0.030 0.000 2.030 8 E HA -0.199 4.151 4.350 0.000 0.000 0.189 8 E C 1.973 178.521 176.600 -0.088 0.000 0.974 8 E CA 0.946 57.308 56.400 -0.064 0.000 0.807 8 E CB -0.101 29.558 29.700 -0.068 0.000 0.771 8 E HN 0.662 nan 8.360 nan 0.000 0.451 9 Q N 0.922 120.678 119.800 -0.074 0.000 2.234 9 Q HA -0.244 4.096 4.340 0.000 0.000 0.206 9 Q C 1.746 177.693 176.000 -0.088 0.000 0.980 9 Q CA 1.559 57.309 55.803 -0.089 0.000 0.869 9 Q CB -0.306 28.398 28.738 -0.058 0.000 0.912 9 Q HN 0.258 nan 8.270 nan 0.000 0.436 10 E N 0.627 120.790 120.200 -0.063 0.000 2.265 10 E HA -0.196 4.154 4.350 0.000 0.000 0.196 10 E C 1.735 178.298 176.600 -0.062 0.000 0.996 10 E CA 1.142 57.512 56.400 -0.051 0.000 0.832 10 E CB 0.192 29.872 29.700 -0.033 0.000 0.756 10 E HN 0.568 nan 8.360 nan 0.000 0.491 11 Q N -0.804 118.946 119.800 -0.083 0.000 2.402 11 Q HA 0.153 4.493 4.340 0.000 0.000 0.231 11 Q C 0.429 176.333 176.000 -0.160 0.000 0.888 11 Q CA -0.250 55.500 55.803 -0.089 0.000 0.938 11 Q CB 0.427 29.125 28.738 -0.065 0.000 1.086 11 Q HN 0.252 nan 8.270 nan 0.000 0.543 12 M N 2.246 121.700 119.600 -0.243 0.000 2.233 12 M HA -0.068 4.412 4.480 0.000 0.000 0.307 12 M C 0.186 176.253 176.300 -0.388 0.000 1.026 12 M CA 0.985 55.987 55.300 -0.498 0.000 1.109 12 M CB 0.209 32.542 32.600 -0.445 0.000 1.463 12 M HN -0.071 nan 8.290 nan 0.000 0.436 13 K N 1.537 121.637 120.400 -0.501 0.000 2.259 13 K HA 0.385 4.705 4.320 0.000 0.000 0.249 13 K C -0.761 175.766 176.600 -0.121 0.000 0.942 13 K CA -0.831 55.336 56.287 -0.200 0.000 0.816 13 K CB 1.593 34.043 32.500 -0.084 0.000 1.155 13 K HN 0.514 nan 8.250 nan 0.000 0.428 14 Q N 0.711 120.470 119.800 -0.068 0.000 2.220 14 Q HA 0.055 4.395 4.340 0.000 0.000 0.205 14 Q C -0.700 175.283 176.000 -0.028 0.000 0.865 14 Q CA 0.224 56.003 55.803 -0.040 0.000 0.960 14 Q CB 0.436 29.151 28.738 -0.039 0.000 1.097 14 Q HN 0.722 nan 8.270 nan 0.000 0.493 15 D N 0.211 120.595 120.400 -0.026 0.000 2.706 15 D HA 0.058 4.698 4.640 0.000 0.000 0.236 15 D C -0.850 175.425 176.300 -0.041 0.000 1.231 15 D CA -0.171 53.809 54.000 -0.033 0.000 0.828 15 D CB 0.402 41.180 40.800 -0.036 0.000 1.015 15 D HN 0.001 nan 8.370 nan 0.000 0.484 16 V N -0.151 119.741 119.914 -0.037 0.000 2.350 16 V HA 0.636 4.756 4.120 0.000 0.000 0.285 16 V C -1.747 174.267 176.094 -0.134 0.000 1.014 16 V CA -1.411 60.840 62.300 -0.081 0.000 0.831 16 V CB 0.833 32.646 31.823 -0.017 0.000 1.000 16 V HN 0.008 nan 8.190 nan 0.000 0.433 17 P HA 0.332 nan 4.420 nan 0.000 0.307 17 P C 0.426 177.582 177.300 -0.240 0.000 1.306 17 P CA -0.189 62.804 63.100 -0.178 0.000 0.742 17 P CB 0.906 32.516 31.700 -0.151 0.000 1.349 18 S N -1.644 113.974 115.700 -0.138 0.000 2.598 18 S HA 0.361 4.831 4.470 0.000 0.000 0.256 18 S C -0.375 174.212 174.600 -0.021 0.000 1.350 18 S CA -0.178 57.983 58.200 -0.065 0.000 0.984 18 S CB -0.428 62.772 63.200 0.000 0.000 0.930 18 S HN 0.402 nan 8.310 nan 0.000 0.577 19 F N -0.188 119.718 119.950 -0.074 0.000 3.090 19 F HA 0.636 5.163 4.527 0.000 0.000 0.324 19 F C -0.460 175.292 175.800 -0.080 0.000 1.189 19 F CA -1.436 56.497 58.000 -0.111 0.000 0.907 19 F CB 1.771 40.667 39.000 -0.173 0.000 1.445 19 F HN 0.596 nan 8.300 nan 0.000 0.500 20 R N 0.838 121.337 120.500 -0.001 0.000 3.466 20 R HA 0.150 4.490 4.340 0.000 0.000 0.262 20 R C -2.614 173.584 176.300 -0.170 0.000 0.997 20 R CA -0.808 55.256 56.100 -0.059 0.000 0.978 20 R CB 1.088 31.377 30.300 -0.018 0.000 1.256 20 R HN 0.127 nan 8.270 nan 0.000 0.536 21 P HA 0.030 nan 4.420 nan 0.000 0.236 21 P C 0.407 177.642 177.300 -0.109 0.000 1.172 21 P CA 1.334 64.356 63.100 -0.131 0.000 0.759 21 P CB 0.362 32.014 31.700 -0.080 0.000 0.843 22 G N -1.241 107.504 108.800 -0.092 0.000 2.833 22 G HA2 0.034 3.994 3.960 0.000 0.000 0.214 22 G HA3 0.034 3.994 3.960 0.000 0.000 0.214 22 G C 0.158 175.015 174.900 -0.071 0.000 1.075 22 G CA -0.097 44.965 45.100 -0.064 0.000 0.799 22 G HN 0.140 nan 8.290 nan 0.000 0.541 23 D N 0.499 120.841 120.400 -0.096 0.000 2.341 23 D HA 0.216 4.856 4.640 0.000 0.000 0.235 23 D C 1.390 177.644 176.300 -0.077 0.000 1.265 23 D CA 0.500 54.456 54.000 -0.073 0.000 0.888 23 D CB 1.001 41.760 40.800 -0.069 0.000 1.192 23 D HN -0.015 nan 8.370 nan 0.000 0.462 24 T N -0.796 113.741 114.554 -0.028 0.000 2.980 24 T HA 0.176 4.526 4.350 0.000 0.000 0.239 24 T C 0.495 175.211 174.700 0.027 0.000 1.011 24 T CA 0.720 62.817 62.100 -0.006 0.000 1.171 24 T CB -0.149 68.725 68.868 0.009 0.000 0.873 24 T HN 0.624 nan 8.240 nan 0.000 0.431 25 V N 0.790 120.741 119.914 0.062 0.000 3.718 25 V HA -0.191 3.929 4.120 0.000 0.000 0.530 25 V C -0.654 175.522 176.094 0.137 0.000 0.682 25 V CA 0.041 62.417 62.300 0.127 0.000 2.090 25 V CB -0.201 31.744 31.823 0.203 0.000 2.494 25 V HN 0.686 nan 8.190 nan 0.000 0.517 26 E N 2.960 123.243 120.200 0.138 0.000 2.914 26 E HA 0.573 4.923 4.350 0.000 0.000 0.246 26 E C -0.412 176.266 176.600 0.129 0.000 1.146 26 E CA -0.574 55.908 56.400 0.136 0.000 0.803 26 E CB 1.506 31.253 29.700 0.079 0.000 1.409 26 E HN 1.022 nan 8.360 nan 0.000 0.392 27 V N 3.282 123.305 119.914 0.182 0.000 2.763 27 V HA 0.072 4.192 4.120 0.000 0.000 0.306 27 V C 0.264 176.357 176.094 -0.001 0.000 1.059 27 V CA 0.404 62.709 62.300 0.008 0.000 1.138 27 V CB 0.751 32.417 31.823 -0.262 0.000 0.940 27 V HN 0.470 nan 8.190 nan 0.000 0.489 28 K N 3.865 124.187 120.400 -0.130 0.000 2.579 28 K HA 0.609 4.929 4.320 0.000 0.000 0.250 28 K C -0.997 175.460 176.600 -0.238 0.000 0.952 28 K CA -0.550 55.675 56.287 -0.103 0.000 0.857 28 K CB 2.038 34.487 32.500 -0.085 0.000 1.123 28 K HN 0.575 nan 8.250 nan 0.000 0.433 29 V N -1.427 118.397 119.914 -0.151 0.000 2.769 29 V HA 0.573 4.693 4.120 0.000 0.000 0.312 29 V C -0.311 175.753 176.094 -0.049 0.000 1.058 29 V CA -1.091 61.091 62.300 -0.196 0.000 0.952 29 V CB 1.330 33.124 31.823 -0.049 0.000 1.019 29 V HN 0.590 nan 8.190 nan 0.000 0.445 30 W N 1.610 122.922 121.300 0.021 0.000 2.218 30 W HA 0.489 5.149 4.660 0.000 0.000 0.326 30 W C 1.084 177.625 176.519 0.036 0.000 1.276 30 W CA -0.173 57.187 57.345 0.025 0.000 1.210 30 W CB 1.575 31.043 29.460 0.013 0.000 1.143 30 W HN 0.572 nan 8.180 nan 0.000 0.563 31 V N 3.579 123.657 119.914 0.273 0.000 3.379 31 V HA -0.064 4.056 4.120 0.000 0.000 0.249 31 V C 1.480 177.645 176.094 0.119 0.000 1.184 31 V CA 1.265 63.665 62.300 0.166 0.000 1.106 31 V CB -0.013 31.889 31.823 0.132 0.000 0.826 31 V HN 0.567 nan 8.190 nan 0.000 0.465 32 V N -0.542 119.431 119.914 0.100 0.000 0.413 32 V HA -0.413 3.707 4.120 0.000 0.000 0.087 32 V C 1.116 177.228 176.094 0.030 0.000 2.753 32 V CA 2.433 64.754 62.300 0.034 0.000 3.809 32 V CB -1.331 30.506 31.823 0.023 0.000 1.090 32 V HN 0.923 nan 8.190 nan 0.000 1.133 33 E N -1.459 118.769 120.200 0.047 0.000 3.562 33 E HA -0.268 4.082 4.350 0.000 0.000 0.277 33 E C 1.063 177.677 176.600 0.023 0.000 1.503 33 E CA 2.476 58.898 56.400 0.038 0.000 2.178 33 E CB -1.560 28.162 29.700 0.036 0.000 2.019 33 E HN 0.869 nan 8.360 nan 0.000 0.466 34 G N -1.842 106.969 108.800 0.018 0.000 2.518 34 G HA2 -0.007 3.953 3.960 0.000 0.000 0.213 34 G HA3 -0.007 3.953 3.960 0.000 0.000 0.213 34 G C 1.271 176.173 174.900 0.004 0.000 1.226 34 G CA 1.110 46.217 45.100 0.011 0.000 0.822 34 G HN 0.343 nan 8.290 nan 0.000 0.546 35 S N -0.058 115.644 115.700 0.003 0.000 2.497 35 S HA 0.246 4.716 4.470 0.000 0.000 0.221 35 S C 1.328 175.923 174.600 -0.008 0.000 1.037 35 S CA -0.166 58.031 58.200 -0.004 0.000 0.920 35 S CB 0.356 63.555 63.200 -0.003 0.000 0.800 35 S HN 0.234 nan 8.310 nan 0.000 0.505 36 K N 1.689 122.090 120.400 0.001 0.000 2.476 36 K HA 0.080 4.400 4.320 0.000 0.000 0.263 36 K C 0.495 177.088 176.600 -0.011 0.000 1.086 36 K CA 0.547 56.835 56.287 0.001 0.000 0.880 36 K CB 0.069 32.580 32.500 0.018 0.000 1.128 36 K HN 0.264 nan 8.250 nan 0.000 0.497 37 K N -0.846 119.552 120.400 -0.003 0.000 2.598 37 K HA 0.049 4.369 4.320 0.000 0.000 0.169 37 K C -0.136 176.487 176.600 0.038 0.000 1.370 37 K CA -0.303 55.965 56.287 -0.030 0.000 1.121 37 K CB -0.188 32.244 32.500 -0.113 0.000 1.178 37 K HN 0.438 nan 8.250 nan 0.000 0.536 38 R N 1.018 121.565 120.500 0.078 0.000 2.973 38 R HA 0.115 4.455 4.340 0.000 0.000 0.277 38 R C -0.690 175.746 176.300 0.226 0.000 1.000 38 R CA -0.169 56.008 56.100 0.129 0.000 1.175 38 R CB 0.046 30.402 30.300 0.092 0.000 1.113 38 R HN -0.022 nan 8.270 nan 0.000 0.495 39 L N 0.510 121.861 121.223 0.214 0.000 2.307 39 L HA 0.294 4.634 4.340 0.000 0.000 0.284 39 L C 0.021 176.965 176.870 0.123 0.000 1.023 39 L CA -0.176 54.783 54.840 0.198 0.000 0.810 39 L CB 1.514 43.656 42.059 0.137 0.000 1.231 39 L HN 0.626 nan 8.230 nan 0.000 0.423 40 Q N 2.321 122.194 119.800 0.121 0.000 2.331 40 Q HA 0.698 5.038 4.340 0.000 0.000 0.257 40 Q C -0.596 175.485 176.000 0.135 0.000 0.957 40 Q CA -0.661 55.218 55.803 0.126 0.000 0.923 40 Q CB 1.367 30.196 28.738 0.152 0.000 1.212 40 Q HN 0.794 nan 8.270 nan 0.000 0.443 41 A N 4.147 127.038 122.820 0.118 0.000 2.409 41 A HA 0.389 4.709 4.320 0.000 0.000 0.262 41 A C -1.198 176.507 177.584 0.202 0.000 1.113 41 A CA -0.149 51.964 52.037 0.126 0.000 0.790 41 A CB 0.093 19.136 19.000 0.072 0.000 1.046 41 A HN 0.754 nan 8.150 nan 0.000 0.496 42 F N 2.403 122.413 119.950 0.100 0.000 2.676 42 F HA 0.314 4.841 4.527 0.000 0.000 0.371 42 F C -0.070 175.818 175.800 0.148 0.000 1.141 42 F CA -0.398 57.691 58.000 0.148 0.000 1.133 42 F CB 0.991 40.154 39.000 0.271 0.000 1.376 42 F HN 0.633 nan 8.300 nan 0.000 0.491 43 E N 3.709 123.931 120.200 0.036 0.000 2.174 43 E HA 0.604 4.954 4.350 0.000 0.000 0.282 43 E C -0.437 176.152 176.600 -0.018 0.000 0.992 43 E CA -0.079 56.364 56.400 0.071 0.000 0.803 43 E CB 1.515 31.227 29.700 0.020 0.000 1.090 43 E HN 0.869 nan 8.360 nan 0.000 0.396 44 G N 2.260 111.129 108.800 0.116 0.000 3.000 44 G HA2 0.455 4.415 3.960 0.000 0.000 0.170 44 G HA3 0.455 4.415 3.960 0.000 0.000 0.170 44 G C -1.256 173.683 174.900 0.066 0.000 1.160 44 G CA -0.212 44.934 45.100 0.077 0.000 0.945 44 G HN 0.357 nan 8.290 nan 0.000 0.593 45 V N 1.149 121.098 119.914 0.060 0.000 2.623 45 V HA 0.493 4.613 4.120 0.000 0.000 0.304 45 V C 0.135 176.213 176.094 -0.028 0.000 1.054 45 V CA -0.784 61.513 62.300 -0.004 0.000 0.882 45 V CB 1.411 33.218 31.823 -0.027 0.000 1.002 45 V HN 0.941 nan 8.190 nan 0.000 0.424 46 V N 4.229 124.076 119.914 -0.112 0.000 2.637 46 V HA 0.471 4.591 4.120 0.000 0.000 0.296 46 V C 0.703 176.722 176.094 -0.126 0.000 1.046 46 V CA 0.344 62.538 62.300 -0.177 0.000 1.066 46 V CB 0.379 31.946 31.823 -0.428 0.000 0.968 46 V HN 0.864 nan 8.190 nan 0.000 0.483 47 I N 1.706 122.234 120.570 -0.070 0.000 3.623 47 I HA 0.700 4.870 4.170 0.000 0.000 0.253 47 I C 1.189 177.290 176.117 -0.026 0.000 1.144 47 I CA 0.294 61.575 61.300 -0.032 0.000 1.461 47 I CB -0.036 38.000 38.000 0.061 0.000 1.575 47 I HN 0.675 nan 8.210 nan 0.000 0.445 48 A N 1.702 124.558 122.820 0.061 0.000 2.242 48 A HA 0.802 5.122 4.320 0.000 0.000 0.304 48 A C -0.574 177.022 177.584 0.020 0.000 1.100 48 A CA -0.388 51.694 52.037 0.074 0.000 0.860 48 A CB 1.192 20.315 19.000 0.205 0.000 1.168 48 A HN 0.463 nan 8.150 nan 0.000 0.503 49 I N -1.160 119.437 120.570 0.045 0.000 2.787 49 I HA 0.314 4.484 4.170 0.000 0.000 0.294 49 I C 0.902 177.089 176.117 0.116 0.000 1.365 49 I CA -0.938 60.399 61.300 0.061 0.000 1.029 49 I CB 1.762 39.762 38.000 -0.001 0.000 1.313 49 I HN 1.029 nan 8.210 nan 0.000 0.431 50 R N 4.411 125.026 120.500 0.191 0.000 1.728 50 R HA 0.045 4.385 4.340 0.000 0.000 0.114 50 R C -0.092 176.280 176.300 0.121 0.000 0.568 50 R CA 0.800 57.005 56.100 0.174 0.000 1.747 50 R CB -0.572 29.864 30.300 0.227 0.000 0.506 50 R HN 0.690 nan 8.270 nan 0.000 0.707 51 N N 0.783 119.553 118.700 0.116 0.000 2.699 51 N HA -0.109 4.631 4.740 0.000 0.000 0.257 51 N C -1.033 174.530 175.510 0.090 0.000 1.077 51 N CA 0.761 53.867 53.050 0.093 0.000 0.702 51 N CB -0.342 38.192 38.487 0.077 0.000 0.886 51 N HN 0.462 nan 8.380 nan 0.000 0.549 52 R N -0.264 120.297 120.500 0.102 0.000 2.470 52 R HA 0.361 4.701 4.340 0.000 0.000 0.354 52 R C 1.080 177.464 176.300 0.140 0.000 1.058 52 R CA 0.299 56.471 56.100 0.120 0.000 1.183 52 R CB -0.051 30.330 30.300 0.134 0.000 1.398 52 R HN 0.583 nan 8.270 nan 0.000 0.679 53 G N 0.961 109.825 108.800 0.108 0.000 2.601 53 G HA2 -0.387 3.573 3.960 0.000 0.000 0.252 53 G HA3 -0.387 3.573 3.960 0.000 0.000 0.252 53 G C 0.844 175.796 174.900 0.087 0.000 1.294 53 G CA 0.076 45.225 45.100 0.082 0.000 0.912 53 G HN 0.295 nan 8.290 nan 0.000 0.574 54 L N 1.135 122.332 121.223 -0.043 0.000 2.103 54 L HA -0.052 4.288 4.340 0.000 0.000 0.215 54 L C 1.681 178.543 176.870 -0.013 0.000 1.080 54 L CA 2.531 57.386 54.840 0.026 0.000 0.764 54 L CB -0.970 40.917 42.059 -0.287 0.000 0.890 54 L HN 0.637 nan 8.230 nan 0.000 0.435 55 H N 0.688 119.830 119.070 0.121 0.000 2.934 55 H HA 0.483 5.039 4.556 0.000 0.000 0.273 55 H C -0.256 175.087 175.328 0.024 0.000 1.121 55 H CA 0.033 56.115 56.048 0.057 0.000 1.451 55 H CB 0.121 29.910 29.762 0.046 0.000 1.469 55 H HN 0.184 nan 8.280 nan 0.000 0.476 56 S N 1.603 117.328 115.700 0.042 0.000 2.562 56 S HA 0.598 5.068 4.470 0.000 0.000 0.274 56 S C -0.441 174.160 174.600 0.001 0.000 1.160 56 S CA -0.713 57.493 58.200 0.010 0.000 0.933 56 S CB 2.169 65.311 63.200 -0.098 0.000 1.100 56 S HN 0.841 nan 8.310 nan 0.000 0.468 57 A N 1.832 124.715 122.820 0.105 0.000 2.346 57 A HA 0.953 5.273 4.320 0.000 0.000 0.313 57 A C -0.312 177.529 177.584 0.429 0.000 1.140 57 A CA -0.694 51.419 52.037 0.127 0.000 0.826 57 A CB 0.747 19.798 19.000 0.084 0.000 1.332 57 A HN 0.786 nan 8.150 nan 0.000 0.457 58 F N -0.208 119.820 119.950 0.131 0.000 2.479 58 F HA 0.143 4.670 4.527 0.000 0.000 0.280 58 F C 0.370 176.188 175.800 0.031 0.000 0.982 58 F CA 0.705 58.791 58.000 0.143 0.000 1.276 58 F CB 0.270 39.480 39.000 0.351 0.000 1.137 58 F HN 0.531 nan 8.300 nan 0.000 0.660 59 T N 1.826 116.485 114.554 0.175 0.000 1.377 59 T HA -0.079 4.271 4.350 0.000 0.000 0.677 59 T C -0.837 173.886 174.700 0.038 0.000 0.963 59 T CA -0.462 61.656 62.100 0.030 0.000 3.590 59 T CB -1.383 67.525 68.868 0.066 0.000 2.055 59 T HN 0.042 nan 8.240 nan 0.000 0.401 60 V N 4.242 124.154 119.914 -0.004 0.000 2.638 60 V HA 0.622 4.742 4.120 0.000 0.000 0.306 60 V C 0.318 176.499 176.094 0.145 0.000 1.052 60 V CA -1.152 61.206 62.300 0.096 0.000 0.885 60 V CB 2.270 34.239 31.823 0.244 0.000 0.999 60 V HN 0.665 nan 8.190 nan 0.000 0.424 61 R N 2.470 123.035 120.500 0.108 0.000 2.459 61 R HA 0.486 4.826 4.340 0.000 0.000 0.281 61 R C 0.419 176.776 176.300 0.095 0.000 1.050 61 R CA -0.277 55.874 56.100 0.085 0.000 1.055 61 R CB 1.570 31.880 30.300 0.017 0.000 1.045 61 R HN 0.842 nan 8.270 nan 0.000 0.495 62 K N 1.220 121.648 120.400 0.046 0.000 2.703 62 K HA 0.214 4.534 4.320 0.000 0.000 0.196 62 K C -0.162 176.393 176.600 -0.075 0.000 1.457 62 K CA 0.002 56.246 56.287 -0.072 0.000 1.115 62 K CB 0.596 32.925 32.500 -0.286 0.000 1.661 62 K HN 0.539 nan 8.250 nan 0.000 0.552 63 I N 2.231 122.774 120.570 -0.045 0.000 6.579 63 I HA -0.305 3.865 4.170 0.000 0.000 0.126 63 I C 0.155 176.238 176.117 -0.057 0.000 1.827 63 I CA -0.205 61.072 61.300 -0.040 0.000 2.040 63 I CB -1.724 36.255 38.000 -0.035 0.000 3.510 63 I HN 0.199 nan 8.210 nan 0.000 0.170 64 S N 1.778 117.439 115.700 -0.066 0.000 2.227 64 S HA -0.051 4.419 4.470 0.000 0.000 0.173 64 S C 0.930 175.503 174.600 -0.044 0.000 1.372 64 S CA 1.138 59.295 58.200 -0.072 0.000 2.325 64 S CB -0.073 63.085 63.200 -0.070 0.000 0.475 64 S HN 0.709 nan 8.310 nan 0.000 0.351 65 N N 1.748 120.429 118.700 -0.030 0.000 3.059 65 N HA 0.347 5.087 4.740 0.000 0.000 0.321 65 N C 0.608 176.109 175.510 -0.016 0.000 1.224 65 N CA 0.602 53.640 53.050 -0.020 0.000 1.197 65 N CB -0.670 37.810 38.487 -0.012 0.000 1.453 65 N HN 0.720 nan 8.380 nan 0.000 0.544 66 G N -0.024 108.765 108.800 -0.019 0.000 2.179 66 G HA2 -0.332 3.628 3.960 0.000 0.000 0.257 66 G HA3 -0.332 3.628 3.960 0.000 0.000 0.257 66 G C -0.115 174.777 174.900 -0.013 0.000 1.010 66 G CA 0.274 45.365 45.100 -0.015 0.000 0.736 66 G HN 0.576 nan 8.290 nan 0.000 0.513 67 E N -0.414 119.777 120.200 -0.014 0.000 2.313 67 E HA 0.510 4.860 4.350 0.000 0.000 0.280 67 E C 0.707 177.301 176.600 -0.010 0.000 0.898 67 E CA -0.306 56.087 56.400 -0.010 0.000 0.803 67 E CB 0.566 30.262 29.700 -0.006 0.000 1.286 67 E HN 0.635 nan 8.360 nan 0.000 0.401 68 G N 1.938 110.732 108.800 -0.010 0.000 2.559 68 G HA2 0.363 4.323 3.960 0.000 0.000 0.235 68 G HA3 0.363 4.323 3.960 0.000 0.000 0.235 68 G C 0.025 174.931 174.900 0.010 0.000 1.266 68 G CA 0.398 45.495 45.100 -0.005 0.000 0.847 68 G HN 0.572 nan 8.290 nan 0.000 0.583 69 V N -0.844 119.092 119.914 0.036 0.000 3.114 69 V HA 0.904 5.024 4.120 0.000 0.000 0.308 69 V C -0.889 175.270 176.094 0.109 0.000 1.168 69 V CA -1.228 61.115 62.300 0.073 0.000 1.015 69 V CB 2.164 34.061 31.823 0.124 0.000 1.050 69 V HN 0.784 nan 8.190 nan 0.000 0.433 70 E N 0.856 121.089 120.200 0.056 0.000 2.308 70 E HA 0.588 4.938 4.350 0.000 0.000 0.275 70 E C -1.216 175.279 176.600 -0.175 0.000 0.890 70 E CA -0.682 55.708 56.400 -0.017 0.000 0.754 70 E CB 2.710 32.381 29.700 -0.048 0.000 1.207 70 E HN 0.738 nan 8.360 nan 0.000 0.426 71 R N 3.009 123.258 120.500 -0.419 0.000 2.494 71 R HA 0.192 4.532 4.340 0.000 0.000 0.284 71 R C -0.681 175.109 176.300 -0.850 0.000 1.525 71 R CA -0.397 55.247 56.100 -0.759 0.000 1.460 71 R CB 0.497 29.975 30.300 -1.370 0.000 1.134 71 R HN 0.382 nan 8.270 nan 0.000 0.592 72 V N 2.305 121.961 119.914 -0.430 0.000 2.456 72 V HA 0.119 4.239 4.120 0.000 0.000 0.247 72 V C 0.494 176.429 176.094 -0.265 0.000 1.056 72 V CA -0.106 62.042 62.300 -0.254 0.000 1.203 72 V CB -1.445 30.308 31.823 -0.116 0.000 1.185 72 V HN 0.280 nan 8.190 nan 0.000 0.477 73 F N 2.735 122.597 119.950 -0.148 0.000 2.521 73 F HA 0.266 4.793 4.527 0.000 0.000 0.298 73 F C 1.559 177.175 175.800 -0.306 0.000 1.289 73 F CA 0.199 58.023 58.000 -0.295 0.000 1.315 73 F CB 0.226 38.907 39.000 -0.530 0.000 1.257 73 F HN 0.385 nan 8.300 nan 0.000 0.541 74 Q N -0.445 119.283 119.800 -0.120 0.000 2.089 74 Q HA 0.087 4.427 4.340 0.000 0.000 0.248 74 Q C 1.312 177.134 176.000 -0.298 0.000 0.828 74 Q CA 0.504 56.215 55.803 -0.154 0.000 1.102 74 Q CB 0.470 29.177 28.738 -0.052 0.000 1.221 74 Q HN 0.983 nan 8.270 nan 0.000 0.455 75 T N 0.757 114.935 114.554 -0.626 0.000 11.629 75 T HA -0.353 3.997 4.350 0.000 0.000 0.417 75 T C 1.321 175.852 174.700 -0.281 0.000 1.442 75 T CA 2.680 64.386 62.100 -0.656 0.000 2.397 75 T CB -0.596 67.970 68.868 -0.504 0.000 2.877 75 T HN 0.558 nan 8.240 nan 0.000 0.943 76 H N 1.210 120.198 119.070 -0.135 0.000 2.546 76 H HA 0.386 4.942 4.556 0.000 0.000 0.277 76 H C 1.634 176.910 175.328 -0.085 0.000 1.004 76 H CA 0.901 56.893 56.048 -0.094 0.000 1.231 76 H CB -0.777 28.944 29.762 -0.068 0.000 1.382 76 H HN 0.463 nan 8.280 nan 0.000 0.580 77 S N 1.503 117.204 115.700 0.001 0.000 2.549 77 S HA 0.006 4.476 4.470 0.000 0.000 0.286 77 S C -1.266 173.324 174.600 -0.018 0.000 1.314 77 S CA -1.276 56.924 58.200 0.001 0.000 1.062 77 S CB 1.007 64.198 63.200 -0.016 0.000 0.865 77 S HN 0.013 nan 8.310 nan 0.000 0.498 78 P HA -0.198 nan 4.420 nan 0.000 0.217 78 P C 1.673 178.968 177.300 -0.009 0.000 1.162 78 P CA 1.821 64.980 63.100 0.097 0.000 0.901 78 P CB -0.334 31.500 31.700 0.223 0.000 0.793 79 V N -2.401 117.550 119.914 0.062 0.000 2.527 79 V HA -0.244 3.876 4.120 0.000 0.000 0.255 79 V C 2.102 177.993 176.094 -0.338 0.000 1.081 79 V CA 2.115 64.406 62.300 -0.015 0.000 1.092 79 V CB -1.882 29.988 31.823 0.078 0.000 0.673 79 V HN 0.026 nan 8.190 nan 0.000 0.470 80 V N 0.858 120.577 119.914 -0.324 0.000 2.392 80 V HA -0.273 3.847 4.120 0.000 0.000 0.249 80 V C 1.886 177.676 176.094 -0.506 0.000 1.059 80 V CA 2.874 64.916 62.300 -0.430 0.000 1.051 80 V CB -0.717 30.890 31.823 -0.361 0.000 0.658 80 V HN 1.061 nan 8.190 nan 0.000 0.455 81 D N -0.066 119.968 120.400 -0.609 0.000 4.207 81 D HA -0.244 4.396 4.640 0.000 0.000 0.160 81 D C 0.591 176.674 176.300 -0.361 0.000 0.724 81 D CA 2.238 55.832 54.000 -0.677 0.000 1.104 81 D CB -1.263 38.892 40.800 -1.075 0.000 0.509 81 D HN 0.783 nan 8.370 nan 0.000 0.475 82 S N 0.179 115.689 115.700 -0.316 0.000 2.722 82 S HA 0.685 5.155 4.470 0.000 0.000 0.292 82 S C -0.085 174.417 174.600 -0.162 0.000 1.135 82 S CA -0.474 57.616 58.200 -0.184 0.000 1.003 82 S CB 2.385 65.508 63.200 -0.127 0.000 1.067 82 S HN 0.878 nan 8.310 nan 0.000 0.546 83 I N 0.909 121.422 120.570 -0.096 0.000 2.750 83 I HA 0.337 4.507 4.170 0.000 0.000 0.284 83 I C -0.683 175.421 176.117 -0.022 0.000 1.498 83 I CA 0.043 61.315 61.300 -0.046 0.000 1.078 83 I CB 1.424 39.416 38.000 -0.012 0.000 1.423 83 I HN 0.860 nan 8.210 nan 0.000 0.423 84 S N 4.240 119.952 115.700 0.019 0.000 2.590 84 S HA 0.635 5.105 4.470 0.000 0.000 0.282 84 S C 0.274 174.918 174.600 0.073 0.000 1.136 84 S CA 0.402 58.617 58.200 0.025 0.000 1.030 84 S CB 1.857 65.073 63.200 0.027 0.000 1.195 84 S HN 0.692 nan 8.310 nan 0.000 0.506 85 V N -0.084 119.871 119.914 0.068 0.000 3.431 85 V HA 0.328 4.448 4.120 0.000 0.000 0.255 85 V C 0.975 177.109 176.094 0.067 0.000 1.403 85 V CA 1.228 63.588 62.300 0.099 0.000 1.101 85 V CB -0.595 31.277 31.823 0.081 0.000 0.891 85 V HN 0.974 nan 8.190 nan 0.000 0.446 86 K N 1.089 121.516 120.400 0.045 0.000 10.881 86 K HA -0.296 4.024 4.320 0.000 0.000 0.508 86 K C 0.805 177.419 176.600 0.024 0.000 0.426 86 K CA 2.610 58.916 56.287 0.032 0.000 1.827 86 K CB -0.911 31.609 32.500 0.034 0.000 0.800 86 K HN 0.615 nan 8.250 nan 0.000 1.232 87 R N 1.048 121.562 120.500 0.022 0.000 2.514 87 R HA 0.338 4.678 4.340 0.000 0.000 0.296 87 R C -1.180 175.126 176.300 0.010 0.000 1.012 87 R CA -0.718 55.390 56.100 0.014 0.000 0.897 87 R CB 1.061 31.365 30.300 0.007 0.000 1.184 87 R HN 0.413 nan 8.270 nan 0.000 0.440 88 R N 2.135 122.642 120.500 0.011 0.000 2.474 88 R HA 0.735 5.075 4.340 0.000 0.000 0.295 88 R C -0.549 175.751 176.300 0.000 0.000 0.980 88 R CA -0.794 55.310 56.100 0.006 0.000 0.934 88 R CB 1.923 32.233 30.300 0.016 0.000 1.101 88 R HN 0.588 nan 8.270 nan 0.000 0.469 89 G N 0.243 109.039 108.800 -0.006 0.000 2.694 89 G HA2 0.591 4.551 3.960 0.000 0.000 0.290 89 G HA3 0.591 4.551 3.960 0.000 0.000 0.290 89 G C -1.466 173.433 174.900 -0.001 0.000 1.386 89 G CA -0.988 44.110 45.100 -0.003 0.000 0.872 89 G HN 0.762 nan 8.290 nan 0.000 0.475 90 A N -0.473 122.350 122.820 0.004 0.000 2.328 90 A HA 0.651 4.971 4.320 0.000 0.000 0.284 90 A C 0.456 178.050 177.584 0.017 0.000 1.160 90 A CA -0.262 51.780 52.037 0.007 0.000 0.818 90 A CB 1.219 20.223 19.000 0.007 0.000 1.087 90 A HN 1.028 nan 8.150 nan 0.000 0.504 91 V N 1.999 121.925 119.914 0.020 0.000 3.177 91 V HA 0.319 4.439 4.120 0.000 0.000 0.219 91 V C 1.054 177.168 176.094 0.034 0.000 1.344 91 V CA 0.589 62.917 62.300 0.047 0.000 1.324 91 V CB -0.469 31.385 31.823 0.052 0.000 1.165 91 V HN 1.077 nan 8.190 nan 0.000 0.510 92 R N 0.749 121.255 120.500 0.011 0.000 3.157 92 R HA -0.167 4.173 4.340 0.000 0.000 0.259 92 R C -0.691 175.599 176.300 -0.017 0.000 1.018 92 R CA 0.547 56.641 56.100 -0.009 0.000 0.678 92 R CB -0.913 29.375 30.300 -0.021 0.000 1.225 92 R HN 0.411 nan 8.270 nan 0.000 0.408 93 K N -1.212 119.186 120.400 -0.003 0.000 2.622 93 K HA 0.494 4.814 4.320 0.000 0.000 0.273 93 K C -0.167 176.421 176.600 -0.021 0.000 0.957 93 K CA 0.189 56.473 56.287 -0.006 0.000 0.861 93 K CB 1.174 33.713 32.500 0.066 0.000 1.405 93 K HN 0.091 nan 8.250 nan 0.000 0.406 94 A N 1.785 124.575 122.820 -0.050 0.000 2.030 94 A HA 0.240 4.560 4.320 0.000 0.000 0.215 94 A C -0.157 177.352 177.584 -0.125 0.000 1.164 94 A CA 1.085 53.080 52.037 -0.070 0.000 0.697 94 A CB 0.029 18.990 19.000 -0.065 0.000 0.827 94 A HN 0.314 nan 8.150 nan 0.000 0.457 95 K N -0.372 119.916 120.400 -0.188 0.000 2.578 95 K HA 0.565 4.885 4.320 0.000 0.000 0.250 95 K C -1.316 175.128 176.600 -0.262 0.000 0.955 95 K CA -0.195 55.855 56.287 -0.396 0.000 0.825 95 K CB 1.465 33.453 32.500 -0.852 0.000 1.151 95 K HN 0.037 nan 8.250 nan 0.000 0.432 96 L N 4.734 125.861 121.223 -0.160 0.000 2.796 96 L HA 0.266 4.606 4.340 0.000 0.000 0.235 96 L C 0.470 177.273 176.870 -0.111 0.000 1.344 96 L CA 0.358 55.116 54.840 -0.136 0.000 1.245 96 L CB -0.781 41.142 42.059 -0.227 0.000 1.556 96 L HN 0.782 nan 8.230 nan 0.000 0.423 97 Y N -1.042 119.243 120.300 -0.025 0.000 2.314 97 Y HA -0.281 4.269 4.550 0.000 0.000 0.293 97 Y C 2.129 178.000 175.900 -0.048 0.000 1.129 97 Y CA 0.531 58.612 58.100 -0.031 0.000 1.201 97 Y CB -0.142 38.340 38.460 0.036 0.000 0.999 97 Y HN 0.541 nan 8.280 nan 0.000 0.541 98 Y N -1.432 118.954 120.300 0.142 0.000 2.333 98 Y HA -0.172 4.378 4.550 0.000 0.000 0.290 98 Y C 1.890 177.823 175.900 0.054 0.000 1.144 98 Y CA 0.499 58.644 58.100 0.075 0.000 1.228 98 Y CB -0.896 37.587 38.460 0.039 0.000 0.985 98 Y HN 0.056 nan 8.280 nan 0.000 0.542 99 L N 0.738 121.491 121.223 -0.784 0.000 2.622 99 L HA 0.013 4.353 4.340 0.000 0.000 0.233 99 L C 1.881 178.628 176.870 -0.205 0.000 1.156 99 L CA 0.948 55.459 54.840 -0.548 0.000 0.866 99 L CB -0.726 40.950 42.059 -0.638 0.000 0.980 99 L HN 0.338 nan 8.230 nan 0.000 0.448 100 R N 0.883 121.315 120.500 -0.113 0.000 2.147 100 R HA -0.119 4.221 4.340 0.000 0.000 0.209 100 R C 0.331 176.610 176.300 -0.035 0.000 1.129 100 R CA 0.936 57.005 56.100 -0.052 0.000 0.914 100 R CB -0.140 30.145 30.300 -0.026 0.000 0.771 100 R HN 0.022 nan 8.270 nan 0.000 0.474 101 E N 1.119 121.312 120.200 -0.010 0.000 1.800 101 E HA -0.012 4.338 4.350 0.000 0.000 0.262 101 E C 0.331 176.935 176.600 0.008 0.000 1.219 101 E CA 0.390 56.789 56.400 -0.000 0.000 1.051 101 E CB 0.295 30.002 29.700 0.010 0.000 1.074 101 E HN 0.177 nan 8.360 nan 0.000 0.433 102 R N 0.445 120.942 120.500 -0.005 0.000 2.622 102 R HA 0.204 4.544 4.340 0.000 0.000 0.180 102 R C 0.008 176.308 176.300 -0.000 0.000 0.813 102 R CA 0.633 56.734 56.100 0.003 0.000 1.049 102 R CB 0.005 30.297 30.300 -0.012 0.000 1.438 102 R HN 0.457 nan 8.270 nan 0.000 0.636 103 T N -0.352 114.196 114.554 -0.010 0.000 0.541 103 T HA -0.152 4.198 4.350 0.000 0.000 0.774 103 T C 0.574 175.269 174.700 -0.008 0.000 0.992 103 T CA 0.430 62.525 62.100 -0.009 0.000 4.077 103 T CB -0.904 67.962 68.868 -0.004 0.000 2.303 103 T HN 0.510 nan 8.240 nan 0.000 0.398 104 G N 0.413 109.208 108.800 -0.008 0.000 2.902 104 G HA2 0.250 4.210 3.960 0.000 0.000 0.240 104 G HA3 0.250 4.210 3.960 0.000 0.000 0.240 104 G C 0.867 175.766 174.900 -0.001 0.000 1.244 104 G CA 0.902 45.998 45.100 -0.007 0.000 0.862 104 G HN 1.051 nan 8.290 nan 0.000 0.603 105 K N -0.554 119.846 120.400 -0.000 0.000 11.046 105 K HA -0.357 3.963 4.320 0.000 0.000 0.528 105 K C 2.313 178.919 176.600 0.010 0.000 0.384 105 K CA 2.699 58.988 56.287 0.005 0.000 1.939 105 K CB -1.851 30.652 32.500 0.005 0.000 0.775 105 K HN 1.142 nan 8.250 nan 0.000 1.232 106 A N 0.769 123.597 122.820 0.014 0.000 2.178 106 A HA 0.124 4.444 4.320 0.000 0.000 0.218 106 A C 2.046 179.647 177.584 0.027 0.000 1.157 106 A CA 2.468 54.520 52.037 0.025 0.000 0.689 106 A CB -0.384 18.633 19.000 0.028 0.000 0.787 106 A HN 0.604 nan 8.150 nan 0.000 0.465 107 A N -0.699 122.127 122.820 0.009 0.000 2.195 107 A HA 0.233 4.553 4.320 0.000 0.000 0.210 107 A C 1.123 178.706 177.584 -0.003 0.000 1.165 107 A CA -0.386 51.647 52.037 -0.006 0.000 0.806 107 A CB -0.078 18.909 19.000 -0.022 0.000 0.847 107 A HN 0.464 nan 8.150 nan 0.000 0.482 108 R N 0.666 121.170 120.500 0.007 0.000 2.504 108 R HA 0.175 4.515 4.340 0.000 0.000 0.291 108 R C -0.694 175.615 176.300 0.015 0.000 0.974 108 R CA 0.613 56.718 56.100 0.007 0.000 1.077 108 R CB -0.117 30.189 30.300 0.009 0.000 0.926 108 R HN 0.539 nan 8.270 nan 0.000 0.407 109 I N 0.995 121.570 120.570 0.008 0.000 2.382 109 I HA 0.336 4.506 4.170 0.000 0.000 0.285 109 I C -0.508 175.615 176.117 0.011 0.000 1.007 109 I CA -1.441 59.868 61.300 0.015 0.000 1.142 109 I CB 1.614 39.616 38.000 0.003 0.000 1.289 109 I HN 0.130 nan 8.210 nan 0.000 0.453 110 K N 4.809 125.219 120.400 0.016 0.000 2.472 110 K HA 0.033 4.353 4.320 0.000 0.000 0.280 110 K C 0.258 176.862 176.600 0.007 0.000 1.028 110 K CA 0.154 56.447 56.287 0.011 0.000 1.045 110 K CB 0.241 32.748 32.500 0.012 0.000 0.902 110 K HN 0.644 nan 8.250 nan 0.000 0.478 111 E N 1.996 122.199 120.200 0.005 0.000 2.461 111 E HA -0.098 4.252 4.350 0.000 0.000 0.263 111 E C 0.837 177.439 176.600 0.004 0.000 1.143 111 E CA 0.063 56.465 56.400 0.003 0.000 0.994 111 E CB 0.328 30.030 29.700 0.003 0.000 0.973 111 E HN 0.479 nan 8.360 nan 0.000 0.457 112 R N 0.852 121.354 120.500 0.003 0.000 2.065 112 R HA 0.062 4.402 4.340 0.000 0.000 0.224 112 R C 0.198 176.501 176.300 0.004 0.000 1.161 112 R CA 1.038 57.141 56.100 0.004 0.000 0.923 112 R CB -0.533 29.770 30.300 0.005 0.000 0.822 112 R HN 0.663 nan 8.270 nan 0.000 0.437 113 L N 1.267 122.492 121.223 0.004 0.000 3.162 113 L HA -0.241 4.099 4.340 0.000 0.000 0.673 113 L C -1.489 175.383 176.870 0.003 0.000 1.045 113 L CA 0.558 55.400 54.840 0.004 0.000 1.297 113 L CB -0.821 41.240 42.059 0.003 0.000 1.732 113 L HN 0.645 nan 8.230 nan 0.000 0.855 114 N N 0.000 118.702 118.700 0.003 0.000 1.763 114 N HA 0.000 4.740 4.740 0.000 0.000 0.220 114 N CA 0.000 53.052 53.050 0.003 0.000 0.885 114 N CB 0.000 38.489 38.487 0.004 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667