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 2i2v_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 0.000 174.604 174.600 0.007 0.000 1.055 1 S CA 0.000 58.207 58.200 0.011 0.000 1.107 1 S CB 0.000 63.206 63.200 0.010 0.000 0.593 2 N N 1.930 120.632 118.700 0.004 0.000 2.398 2 N HA 0.277 5.017 4.740 0.000 0.000 0.188 2 N C 1.224 176.733 175.510 -0.002 0.000 1.122 2 N CA 0.579 53.628 53.050 -0.000 0.000 0.866 2 N CB 0.184 38.671 38.487 -0.000 0.000 0.970 2 N HN 0.584 nan 8.380 nan 0.000 0.462 3 I N -0.167 120.404 120.570 0.000 0.000 2.703 3 I HA 0.113 4.283 4.170 0.000 0.000 0.259 3 I C 0.528 176.644 176.117 -0.001 0.000 1.151 3 I CA 0.571 61.871 61.300 -0.001 0.000 1.470 3 I CB 0.073 38.074 38.000 0.002 0.000 1.112 3 I HN -0.139 nan 8.210 nan 0.000 0.437 4 I N 0.696 121.267 120.570 0.003 0.000 3.468 4 I HA 0.107 4.277 4.170 0.000 0.000 0.276 4 I C 1.718 177.831 176.117 -0.006 0.000 1.182 4 I CA -0.276 61.027 61.300 0.005 0.000 0.881 4 I CB 0.233 38.244 38.000 0.019 0.000 1.609 4 I HN 0.122 nan 8.210 nan 0.000 0.780 5 K N 0.911 121.301 120.400 -0.015 0.000 8.623 5 K HA -0.330 3.990 4.320 0.000 0.000 0.494 5 K C 1.585 178.160 176.600 -0.041 0.000 0.366 5 K CA 2.421 58.689 56.287 -0.033 0.000 1.954 5 K CB -1.303 31.186 32.500 -0.019 0.000 0.699 5 K HN 0.820 nan 8.250 nan 0.000 0.968 6 Q N 0.970 120.754 119.800 -0.028 0.000 2.364 6 Q HA -0.084 4.256 4.340 0.000 0.000 0.207 6 Q C 2.072 178.052 176.000 -0.033 0.000 0.970 6 Q CA 1.565 57.351 55.803 -0.029 0.000 0.888 6 Q CB -0.008 28.719 28.738 -0.019 0.000 0.951 6 Q HN 0.479 nan 8.270 nan 0.000 0.469 7 L N 0.411 121.616 121.223 -0.030 0.000 2.202 7 L HA 0.021 4.361 4.340 0.000 0.000 0.205 7 L C 2.001 178.840 176.870 -0.052 0.000 1.083 7 L CA 1.159 55.981 54.840 -0.029 0.000 0.790 7 L CB -0.171 41.881 42.059 -0.012 0.000 0.942 7 L HN 0.029 nan 8.230 nan 0.000 0.452 8 E N -0.198 119.959 120.200 -0.071 0.000 1.999 8 E HA -0.250 4.100 4.350 0.000 0.000 0.194 8 E C 2.115 178.623 176.600 -0.154 0.000 0.995 8 E CA 1.622 57.943 56.400 -0.132 0.000 0.825 8 E CB -0.367 29.238 29.700 -0.157 0.000 0.777 8 E HN 0.574 nan 8.360 nan 0.000 0.459 9 Q N 0.625 120.346 119.800 -0.131 0.000 2.217 9 Q HA -0.296 4.044 4.340 0.000 0.000 0.209 9 Q C 1.906 177.840 176.000 -0.110 0.000 0.988 9 Q CA 1.962 57.689 55.803 -0.127 0.000 0.878 9 Q CB -0.433 28.256 28.738 -0.082 0.000 0.909 9 Q HN 0.324 nan 8.270 nan 0.000 0.424 10 E N 0.491 120.640 120.200 -0.085 0.000 2.331 10 E HA -0.203 4.147 4.350 0.000 0.000 0.199 10 E C 1.307 177.863 176.600 -0.073 0.000 1.008 10 E CA 1.203 57.565 56.400 -0.064 0.000 0.843 10 E CB 0.182 29.855 29.700 -0.046 0.000 0.761 10 E HN 0.588 nan 8.360 nan 0.000 0.507 11 Q N -1.096 118.639 119.800 -0.109 0.000 2.157 11 Q HA 0.211 4.551 4.340 0.000 0.000 0.235 11 Q C -0.246 175.645 176.000 -0.182 0.000 0.803 11 Q CA -0.325 55.411 55.803 -0.112 0.000 0.967 11 Q CB 0.760 29.443 28.738 -0.092 0.000 1.150 11 Q HN 0.204 nan 8.270 nan 0.000 0.482 12 M N 2.811 122.247 119.600 -0.273 0.000 2.238 12 M HA 0.075 4.555 4.480 0.000 0.000 0.350 12 M C 0.068 176.265 176.300 -0.173 0.000 1.321 12 M CA 0.496 55.523 55.300 -0.454 0.000 1.097 12 M CB 0.429 32.768 32.600 -0.435 0.000 1.713 12 M HN -0.082 nan 8.290 nan 0.000 0.455 13 K N 3.492 123.885 120.400 -0.013 0.000 2.098 13 K HA 0.260 4.580 4.320 0.000 0.000 0.261 13 K C -0.370 176.272 176.600 0.070 0.000 0.987 13 K CA -0.782 55.540 56.287 0.059 0.000 0.916 13 K CB 1.246 33.806 32.500 0.100 0.000 1.039 13 K HN 0.583 nan 8.250 nan 0.000 0.455 14 Q N 1.179 120.994 119.800 0.025 0.000 2.198 14 Q HA -0.002 4.338 4.340 0.000 0.000 0.209 14 Q C 0.141 176.140 176.000 -0.002 0.000 0.848 14 Q CA 0.259 56.070 55.803 0.014 0.000 0.974 14 Q CB 0.364 29.102 28.738 -0.001 0.000 1.115 14 Q HN 0.804 nan 8.270 nan 0.000 0.494 15 D N 1.153 121.550 120.400 -0.005 0.000 2.162 15 D HA -0.082 4.558 4.640 0.000 0.000 0.203 15 D C 0.586 176.850 176.300 -0.061 0.000 0.967 15 D CA 0.300 54.282 54.000 -0.030 0.000 0.840 15 D CB 0.450 41.232 40.800 -0.031 0.000 0.972 15 D HN 0.088 nan 8.370 nan 0.000 0.482 16 V N 0.614 120.489 119.914 -0.066 0.000 2.539 16 V HA 0.159 4.279 4.120 0.000 0.000 0.300 16 V C -1.627 174.364 176.094 -0.171 0.000 1.019 16 V CA -0.879 61.333 62.300 -0.148 0.000 1.160 16 V CB -0.454 31.290 31.823 -0.132 0.000 0.901 16 V HN 0.144 nan 8.190 nan 0.000 0.481 17 P HA 0.303 nan 4.420 nan 0.000 0.338 17 P C 0.158 177.333 177.300 -0.208 0.000 1.308 17 P CA -0.383 62.606 63.100 -0.184 0.000 0.753 17 P CB 0.734 32.340 31.700 -0.158 0.000 1.579 18 S N -0.813 114.820 115.700 -0.112 0.000 2.558 18 S HA 0.137 4.607 4.470 0.000 0.000 0.291 18 S C -0.617 174.000 174.600 0.029 0.000 1.306 18 S CA -0.119 58.062 58.200 -0.031 0.000 1.056 18 S CB -0.973 62.227 63.200 -0.001 0.000 0.836 18 S HN 0.354 nan 8.310 nan 0.000 0.504 19 F N 2.344 122.242 119.950 -0.087 0.000 2.573 19 F HA 0.501 5.028 4.527 0.000 0.000 0.316 19 F C 0.024 175.768 175.800 -0.093 0.000 1.148 19 F CA -1.274 56.650 58.000 -0.127 0.000 0.940 19 F CB 2.110 41.000 39.000 -0.182 0.000 1.214 19 F HN 0.623 nan 8.300 nan 0.000 0.448 20 R N 5.636 126.143 120.500 0.012 0.000 2.686 20 R HA 0.456 4.796 4.340 0.000 0.000 0.283 20 R C -2.805 173.385 176.300 -0.184 0.000 0.978 20 R CA -2.248 53.811 56.100 -0.070 0.000 0.897 20 R CB 1.985 32.274 30.300 -0.019 0.000 1.192 20 R HN 0.134 nan 8.270 nan 0.000 0.457 21 P HA 0.196 nan 4.420 nan 0.000 0.249 21 P C -0.179 177.048 177.300 -0.121 0.000 1.737 21 P CA 0.352 63.347 63.100 -0.174 0.000 1.128 21 P CB 0.393 32.014 31.700 -0.131 0.000 1.942 22 G N 1.916 110.638 108.800 -0.129 0.000 4.080 22 G HA2 -0.093 3.867 3.960 0.000 0.000 0.219 22 G HA3 -0.093 3.867 3.960 0.000 0.000 0.219 22 G C -0.138 174.723 174.900 -0.065 0.000 0.843 22 G CA -0.454 44.597 45.100 -0.082 0.000 0.856 22 G HN 0.315 nan 8.290 nan 0.000 0.616 23 D N 0.667 121.025 120.400 -0.071 0.000 2.349 23 D HA 0.413 5.053 4.640 0.000 0.000 0.239 23 D C 1.490 177.778 176.300 -0.020 0.000 1.315 23 D CA 0.718 54.701 54.000 -0.028 0.000 0.937 23 D CB 0.686 41.489 40.800 0.005 0.000 1.133 23 D HN 0.009 nan 8.370 nan 0.000 0.489 24 T N -0.920 113.641 114.554 0.011 0.000 2.953 24 T HA 0.142 4.492 4.350 0.000 0.000 0.247 24 T C 0.486 175.225 174.700 0.064 0.000 1.029 24 T CA 0.745 62.859 62.100 0.023 0.000 1.144 24 T CB -0.146 68.733 68.868 0.017 0.000 0.870 24 T HN 0.570 nan 8.240 nan 0.000 0.446 25 V N 0.702 120.667 119.914 0.085 0.000 3.765 25 V HA -0.208 3.912 4.120 0.000 0.000 0.536 25 V C -0.718 175.454 176.094 0.131 0.000 0.682 25 V CA -0.031 62.348 62.300 0.132 0.000 2.098 25 V CB -0.267 31.695 31.823 0.232 0.000 2.497 25 V HN 0.669 nan 8.190 nan 0.000 0.519 26 E N 2.609 122.881 120.200 0.119 0.000 2.502 26 E HA 0.635 4.985 4.350 0.000 0.000 0.261 26 E C -0.759 175.898 176.600 0.095 0.000 0.974 26 E CA -0.707 55.763 56.400 0.116 0.000 0.795 26 E CB 1.781 31.524 29.700 0.071 0.000 1.385 26 E HN 1.047 nan 8.360 nan 0.000 0.400 27 V N 3.771 123.751 119.914 0.110 0.000 2.649 27 V HA 0.286 4.406 4.120 0.000 0.000 0.292 27 V C 0.039 176.106 176.094 -0.045 0.000 1.055 27 V CA -0.250 61.999 62.300 -0.085 0.000 1.023 27 V CB 1.234 32.714 31.823 -0.571 0.000 0.992 27 V HN 0.551 nan 8.190 nan 0.000 0.480 28 K N 3.408 123.760 120.400 -0.080 0.000 2.394 28 K HA 0.647 4.967 4.320 0.000 0.000 0.260 28 K C -0.908 175.678 176.600 -0.023 0.000 0.967 28 K CA -0.467 55.822 56.287 0.003 0.000 0.855 28 K CB 1.942 34.465 32.500 0.038 0.000 1.101 28 K HN 0.650 nan 8.250 nan 0.000 0.433 29 V N -0.814 119.126 119.914 0.044 0.000 2.680 29 V HA 0.547 4.667 4.120 0.000 0.000 0.309 29 V C -0.792 175.444 176.094 0.237 0.000 1.052 29 V CA -1.104 61.232 62.300 0.060 0.000 0.908 29 V CB 0.963 32.817 31.823 0.051 0.000 1.001 29 V HN 0.606 nan 8.190 nan 0.000 0.431 30 W N 3.127 124.428 121.300 0.001 0.000 2.489 30 W HA 0.321 4.981 4.660 0.000 0.000 0.327 30 W C 1.406 177.935 176.519 0.016 0.000 1.436 30 W CA -0.204 57.146 57.345 0.007 0.000 1.315 30 W CB 0.451 29.912 29.460 0.002 0.000 1.373 30 W HN 0.613 nan 8.180 nan 0.000 0.557 31 V N 5.414 125.452 119.914 0.207 0.000 2.548 31 V HA -0.222 3.898 4.120 0.000 0.000 0.249 31 V C 1.859 178.016 176.094 0.106 0.000 1.055 31 V CA 2.398 64.776 62.300 0.130 0.000 1.065 31 V CB -0.416 31.460 31.823 0.089 0.000 0.681 31 V HN 0.606 nan 8.190 nan 0.000 0.462 32 V N -1.327 118.642 119.914 0.091 0.000 0.413 32 V HA -0.459 3.661 4.120 0.000 0.000 0.087 32 V C 1.217 177.328 176.094 0.028 0.000 2.753 32 V CA 2.698 65.034 62.300 0.060 0.000 3.809 32 V CB -1.513 30.364 31.823 0.090 0.000 1.090 32 V HN 0.955 nan 8.190 nan 0.000 1.133 33 E N -1.015 119.205 120.200 0.034 0.000 3.606 33 E HA -0.257 4.093 4.350 0.000 0.000 0.354 33 E C 0.948 177.557 176.600 0.016 0.000 1.569 33 E CA 2.870 59.284 56.400 0.023 0.000 1.986 33 E CB -1.490 28.217 29.700 0.012 0.000 1.813 33 E HN 1.022 nan 8.360 nan 0.000 0.435 34 G N -2.202 106.602 108.800 0.008 0.000 2.606 34 G HA2 0.156 4.116 3.960 0.000 0.000 0.213 34 G HA3 0.156 4.116 3.960 0.000 0.000 0.213 34 G C 1.179 176.078 174.900 -0.002 0.000 2.020 34 G CA 0.633 45.736 45.100 0.005 0.000 0.814 34 G HN 0.401 nan 8.290 nan 0.000 0.685 35 S N 0.822 116.518 115.700 -0.006 0.000 2.387 35 S HA 0.088 4.558 4.470 0.000 0.000 0.226 35 S C 1.342 175.928 174.600 -0.023 0.000 1.026 35 S CA 0.687 58.879 58.200 -0.013 0.000 0.972 35 S CB -0.067 63.126 63.200 -0.012 0.000 0.814 35 S HN 0.176 nan 8.310 nan 0.000 0.477 36 K N 2.066 122.452 120.400 -0.023 0.000 2.386 36 K HA 0.308 4.628 4.320 0.000 0.000 0.249 36 K C 0.152 176.722 176.600 -0.049 0.000 1.055 36 K CA -0.036 56.229 56.287 -0.037 0.000 0.930 36 K CB 0.116 32.599 32.500 -0.028 0.000 1.230 36 K HN 0.268 nan 8.250 nan 0.000 0.507 37 K N -0.143 120.213 120.400 -0.074 0.000 2.426 37 K HA 0.150 4.470 4.320 0.000 0.000 0.332 37 K C -0.354 176.150 176.600 -0.160 0.000 1.275 37 K CA -0.624 55.599 56.287 -0.106 0.000 1.121 37 K CB 0.885 33.291 32.500 -0.156 0.000 1.395 37 K HN 0.715 nan 8.250 nan 0.000 0.468 38 R N 1.484 121.927 120.500 -0.095 0.000 3.412 38 R HA 0.654 4.994 4.340 0.000 0.000 0.216 38 R C -0.978 175.312 176.300 -0.016 0.000 1.677 38 R CA -0.794 55.255 56.100 -0.084 0.000 0.931 38 R CB 0.231 30.516 30.300 -0.024 0.000 2.019 38 R HN 0.260 nan 8.270 nan 0.000 0.537 39 L N 1.011 122.269 121.223 0.058 0.000 2.406 39 L HA 0.416 4.756 4.340 0.000 0.000 0.272 39 L C -0.539 176.405 176.870 0.123 0.000 0.980 39 L CA -0.193 54.741 54.840 0.157 0.000 0.831 39 L CB 1.866 44.028 42.059 0.172 0.000 1.253 39 L HN 0.533 nan 8.230 nan 0.000 0.406 40 Q N 1.855 121.741 119.800 0.142 0.000 2.271 40 Q HA 0.780 5.120 4.340 0.000 0.000 0.258 40 Q C -0.297 175.799 176.000 0.159 0.000 0.936 40 Q CA -0.586 55.300 55.803 0.138 0.000 0.909 40 Q CB 1.994 30.822 28.738 0.150 0.000 1.253 40 Q HN 0.806 nan 8.270 nan 0.000 0.440 41 A N 2.881 125.791 122.820 0.151 0.000 2.292 41 A HA 0.451 4.771 4.320 0.000 0.000 0.265 41 A C -0.697 177.068 177.584 0.302 0.000 1.133 41 A CA 0.030 52.168 52.037 0.168 0.000 0.807 41 A CB 0.331 19.395 19.000 0.107 0.000 1.102 41 A HN 0.805 nan 8.150 nan 0.000 0.502 42 F N -0.685 119.318 119.950 0.088 0.000 2.934 42 F HA 0.183 4.710 4.527 0.000 0.000 0.427 42 F C -0.104 175.772 175.800 0.126 0.000 1.181 42 F CA -0.235 57.847 58.000 0.136 0.000 1.156 42 F CB 0.239 39.389 39.000 0.250 0.000 2.593 42 F HN 0.704 nan 8.300 nan 0.000 0.538 43 E N 1.647 121.847 120.200 0.000 0.000 2.417 43 E HA 0.364 4.714 4.350 0.000 0.000 0.261 43 E C 0.383 176.937 176.600 -0.077 0.000 1.000 43 E CA 0.934 57.335 56.400 0.002 0.000 0.919 43 E CB 0.976 30.663 29.700 -0.022 0.000 0.955 43 E HN 0.745 nan 8.360 nan 0.000 0.455 44 G N 2.003 110.830 108.800 0.044 0.000 3.382 44 G HA2 0.508 4.468 3.960 0.000 0.000 0.183 44 G HA3 0.508 4.468 3.960 0.000 0.000 0.183 44 G C -0.753 174.168 174.900 0.034 0.000 1.246 44 G CA -0.137 44.983 45.100 0.032 0.000 0.828 44 G HN 0.459 nan 8.290 nan 0.000 0.728 45 V N 0.069 120.017 119.914 0.057 0.000 2.863 45 V HA 0.210 4.331 4.120 0.000 0.000 0.259 45 V C -0.431 175.650 176.094 -0.021 0.000 1.683 45 V CA -0.773 61.527 62.300 -0.000 0.000 0.892 45 V CB 1.313 33.117 31.823 -0.030 0.000 1.222 45 V HN 0.607 nan 8.190 nan 0.000 0.469 46 V N 6.246 126.109 119.914 -0.085 0.000 2.872 46 V HA 0.225 4.345 4.120 0.000 0.000 0.307 46 V C 1.147 177.150 176.094 -0.153 0.000 1.072 46 V CA 1.345 63.549 62.300 -0.160 0.000 1.148 46 V CB 1.089 32.718 31.823 -0.323 0.000 0.954 46 V HN 0.911 nan 8.190 nan 0.000 0.490 47 I N 0.190 120.661 120.570 -0.164 0.000 4.916 47 I HA 0.747 4.917 4.170 0.000 0.000 0.335 47 I C 0.443 176.364 176.117 -0.326 0.000 1.274 47 I CA 0.132 61.297 61.300 -0.226 0.000 1.365 47 I CB 0.620 38.511 38.000 -0.183 0.000 1.395 47 I HN 0.573 nan 8.210 nan 0.000 0.485 48 A N 1.252 123.937 122.820 -0.225 0.000 2.606 48 A HA 0.875 5.195 4.320 0.000 0.000 0.293 48 A C -1.572 175.945 177.584 -0.112 0.000 1.082 48 A CA -0.437 51.487 52.037 -0.189 0.000 0.685 48 A CB 2.010 20.956 19.000 -0.090 0.000 1.284 48 A HN 0.220 nan 8.150 nan 0.000 0.408 49 I N 1.193 121.724 120.570 -0.066 0.000 2.692 49 I HA 0.295 4.465 4.170 0.000 0.000 0.293 49 I C 1.085 177.220 176.117 0.031 0.000 1.200 49 I CA -0.970 60.302 61.300 -0.047 0.000 1.036 49 I CB 2.372 40.289 38.000 -0.138 0.000 1.258 49 I HN 1.083 nan 8.210 nan 0.000 0.421 50 R N 5.042 125.595 120.500 0.088 0.000 1.859 50 R HA -0.108 4.232 4.340 0.000 0.000 0.111 50 R C -0.239 176.124 176.300 0.105 0.000 0.494 50 R CA 0.936 57.112 56.100 0.127 0.000 1.735 50 R CB -0.425 29.991 30.300 0.193 0.000 0.465 50 R HN 0.684 nan 8.270 nan 0.000 0.706 51 N N 0.475 119.249 118.700 0.123 0.000 2.792 51 N HA -0.099 4.641 4.740 0.000 0.000 0.258 51 N C -1.030 174.543 175.510 0.106 0.000 1.118 51 N CA 0.708 53.821 53.050 0.105 0.000 0.672 51 N CB -0.350 38.182 38.487 0.076 0.000 0.913 51 N HN 0.522 nan 8.380 nan 0.000 0.562 52 R N -0.248 120.329 120.500 0.129 0.000 2.521 52 R HA 0.336 4.676 4.340 0.000 0.000 0.436 52 R C 1.241 177.602 176.300 0.102 0.000 0.917 52 R CA 0.368 56.548 56.100 0.134 0.000 1.080 52 R CB 0.079 30.489 30.300 0.183 0.000 1.530 52 R HN 0.625 nan 8.270 nan 0.000 0.596 53 G N 1.296 110.144 108.800 0.080 0.000 2.527 53 G HA2 -0.405 3.555 3.960 0.000 0.000 0.268 53 G HA3 -0.405 3.555 3.960 0.000 0.000 0.268 53 G C 0.821 175.716 174.900 -0.008 0.000 1.175 53 G CA 0.211 45.313 45.100 0.004 0.000 0.962 53 G HN 0.273 nan 8.290 nan 0.000 0.560 54 L N 1.922 122.970 121.223 -0.292 0.000 2.189 54 L HA 0.054 4.394 4.340 0.000 0.000 0.214 54 L C 1.365 178.225 176.870 -0.017 0.000 1.097 54 L CA 2.236 56.868 54.840 -0.347 0.000 0.764 54 L CB -0.677 41.094 42.059 -0.479 0.000 0.900 54 L HN 0.605 nan 8.230 nan 0.000 0.436 55 H N -0.118 119.048 119.070 0.160 0.000 2.594 55 H HA 0.645 5.201 4.556 0.000 0.000 0.304 55 H C -0.287 175.132 175.328 0.153 0.000 1.068 55 H CA -0.373 55.756 56.048 0.134 0.000 1.308 55 H CB 0.921 30.729 29.762 0.077 0.000 1.409 55 H HN 0.085 nan 8.280 nan 0.000 0.460 56 S N 0.954 116.795 115.700 0.234 0.000 2.543 56 S HA 0.666 5.136 4.470 0.000 0.000 0.274 56 S C -0.801 173.891 174.600 0.154 0.000 1.149 56 S CA -0.570 57.738 58.200 0.180 0.000 0.866 56 S CB 2.247 65.543 63.200 0.160 0.000 1.111 56 S HN 0.873 nan 8.310 nan 0.000 0.457 57 A N 1.101 124.045 122.820 0.207 0.000 2.437 57 A HA 0.952 5.272 4.320 0.000 0.000 0.292 57 A C -0.535 177.361 177.584 0.521 0.000 1.173 57 A CA -0.645 51.530 52.037 0.229 0.000 0.785 57 A CB 0.696 19.771 19.000 0.125 0.000 1.351 57 A HN 0.757 nan 8.150 nan 0.000 0.431 58 F N -0.377 119.653 119.950 0.134 0.000 2.480 58 F HA 0.138 4.665 4.527 0.000 0.000 0.280 58 F C 0.520 176.334 175.800 0.024 0.000 1.002 58 F CA 0.705 58.785 58.000 0.133 0.000 1.325 58 F CB 0.338 39.577 39.000 0.399 0.000 1.134 58 F HN 0.526 nan 8.300 nan 0.000 0.646 59 T N 1.902 116.593 114.554 0.227 0.000 2.923 59 T HA -0.092 4.258 4.350 0.000 0.000 0.463 59 T C -0.674 174.090 174.700 0.107 0.000 0.780 59 T CA -0.412 61.742 62.100 0.090 0.000 2.436 59 T CB -1.908 66.996 68.868 0.060 0.000 1.675 59 T HN 0.011 nan 8.240 nan 0.000 0.598 60 V N 3.044 123.058 119.914 0.167 0.000 2.667 60 V HA 0.753 4.873 4.120 0.000 0.000 0.308 60 V C 0.477 176.706 176.094 0.225 0.000 1.048 60 V CA -1.113 61.330 62.300 0.238 0.000 0.928 60 V CB 2.192 34.306 31.823 0.484 0.000 1.004 60 V HN 0.533 nan 8.190 nan 0.000 0.444 61 R N 2.108 122.690 120.500 0.136 0.000 2.393 61 R HA 0.463 4.803 4.340 0.000 0.000 0.310 61 R C 0.328 176.650 176.300 0.038 0.000 0.968 61 R CA -0.331 55.818 56.100 0.081 0.000 0.867 61 R CB 1.677 31.983 30.300 0.010 0.000 1.124 61 R HN 0.870 nan 8.270 nan 0.000 0.450 62 K N 2.385 122.780 120.400 -0.007 0.000 2.354 62 K HA 0.268 4.588 4.320 0.000 0.000 0.210 62 K C -0.001 176.538 176.600 -0.100 0.000 1.184 62 K CA 0.183 56.382 56.287 -0.146 0.000 0.880 62 K CB 0.466 32.730 32.500 -0.392 0.000 1.328 62 K HN 0.580 nan 8.250 nan 0.000 0.466 63 I N 2.020 122.554 120.570 -0.060 0.000 6.132 63 I HA -0.282 3.888 4.170 0.000 0.000 0.126 63 I C 0.151 176.235 176.117 -0.055 0.000 1.821 63 I CA -0.115 61.160 61.300 -0.041 0.000 2.038 63 I CB -1.672 36.306 38.000 -0.037 0.000 3.442 63 I HN 0.250 nan 8.210 nan 0.000 0.169 64 S N 1.587 117.250 115.700 -0.062 0.000 2.423 64 S HA 0.120 4.590 4.470 0.000 0.000 0.244 64 S C 0.767 175.350 174.600 -0.029 0.000 1.267 64 S CA 0.469 58.632 58.200 -0.061 0.000 0.988 64 S CB 0.468 63.630 63.200 -0.063 0.000 0.978 64 S HN 0.614 nan 8.310 nan 0.000 0.506 65 N N 0.291 118.980 118.700 -0.018 0.000 2.292 65 N HA 0.192 4.932 4.740 0.000 0.000 0.284 65 N C 0.705 176.213 175.510 -0.003 0.000 1.387 65 N CA 1.112 54.158 53.050 -0.007 0.000 0.961 65 N CB -0.747 37.741 38.487 0.001 0.000 1.356 65 N HN 0.824 nan 8.380 nan 0.000 0.491 66 G N 2.063 110.860 108.800 -0.006 0.000 4.794 66 G HA2 -0.260 3.700 3.960 0.000 0.000 0.275 66 G HA3 -0.260 3.700 3.960 0.000 0.000 0.275 66 G C -0.113 174.785 174.900 -0.004 0.000 1.648 66 G CA -0.004 45.095 45.100 -0.003 0.000 1.154 66 G HN 0.555 nan 8.290 nan 0.000 0.680 67 E N 1.325 121.524 120.200 -0.000 0.000 2.285 67 E HA 0.595 4.945 4.350 0.000 0.000 0.254 67 E C 0.775 177.376 176.600 0.001 0.000 1.011 67 E CA 0.179 56.580 56.400 0.001 0.000 0.873 67 E CB 0.986 30.689 29.700 0.005 0.000 1.229 67 E HN 0.774 nan 8.360 nan 0.000 0.422 68 G N -0.446 108.357 108.800 0.004 0.000 2.507 68 G HA2 0.496 4.456 3.960 0.000 0.000 0.271 68 G HA3 0.496 4.456 3.960 0.000 0.000 0.271 68 G C -0.481 174.437 174.900 0.029 0.000 1.189 68 G CA -0.188 44.917 45.100 0.008 0.000 0.859 68 G HN 0.261 nan 8.290 nan 0.000 0.542 69 V N -1.771 118.174 119.914 0.052 0.000 3.049 69 V HA 0.800 4.920 4.120 0.000 0.000 0.309 69 V C -0.927 175.250 176.094 0.137 0.000 1.148 69 V CA -1.174 61.184 62.300 0.097 0.000 0.990 69 V CB 2.045 33.959 31.823 0.151 0.000 1.039 69 V HN 0.775 nan 8.190 nan 0.000 0.430 70 E N 1.583 121.849 120.200 0.110 0.000 2.266 70 E HA 0.710 5.060 4.350 0.000 0.000 0.268 70 E C -1.222 175.375 176.600 -0.005 0.000 0.879 70 E CA -0.933 55.521 56.400 0.090 0.000 0.762 70 E CB 3.127 32.858 29.700 0.051 0.000 1.199 70 E HN 0.723 nan 8.360 nan 0.000 0.422 71 R N 1.726 122.172 120.500 -0.091 0.000 2.518 71 R HA 0.221 4.561 4.340 0.000 0.000 0.296 71 R C -1.326 174.672 176.300 -0.503 0.000 1.080 71 R CA -0.491 55.333 56.100 -0.459 0.000 0.922 71 R CB 1.184 30.889 30.300 -0.992 0.000 1.184 71 R HN 0.371 nan 8.270 nan 0.000 0.445 72 V N 2.312 121.998 119.914 -0.380 0.000 2.339 72 V HA 0.467 4.587 4.120 0.000 0.000 0.261 72 V C -0.366 175.532 176.094 -0.326 0.000 1.058 72 V CA -0.530 61.644 62.300 -0.211 0.000 0.897 72 V CB -0.147 31.624 31.823 -0.087 0.000 1.052 72 V HN 0.447 nan 8.190 nan 0.000 0.480 73 F N 3.566 123.421 119.950 -0.159 0.000 2.445 73 F HA 0.377 4.904 4.527 0.000 0.000 0.359 73 F C 1.436 176.984 175.800 -0.421 0.000 1.101 73 F CA -0.179 57.562 58.000 -0.433 0.000 1.177 73 F CB 1.163 39.610 39.000 -0.922 0.000 1.110 73 F HN 0.464 nan 8.300 nan 0.000 0.522 74 Q N 2.244 121.977 119.800 -0.111 0.000 2.362 74 Q HA -0.084 4.256 4.340 0.000 0.000 0.215 74 Q C 1.916 177.832 176.000 -0.141 0.000 0.944 74 Q CA 0.731 56.489 55.803 -0.075 0.000 0.964 74 Q CB -0.774 27.945 28.738 -0.032 0.000 0.998 74 Q HN 1.071 nan 8.270 nan 0.000 0.488 75 T N 0.742 115.082 114.554 -0.356 0.000 12.246 75 T HA -0.365 3.985 4.350 0.000 0.000 0.410 75 T C 1.150 175.681 174.700 -0.281 0.000 1.451 75 T CA 2.408 64.252 62.100 -0.426 0.000 2.343 75 T CB -0.775 67.957 68.868 -0.226 0.000 2.798 75 T HN 0.647 nan 8.240 nan 0.000 0.792 76 H N 1.693 120.734 119.070 -0.048 0.000 2.565 76 H HA 0.325 4.881 4.556 0.000 0.000 0.285 76 H C 1.208 176.485 175.328 -0.086 0.000 1.064 76 H CA 0.939 56.953 56.048 -0.057 0.000 1.196 76 H CB -0.843 28.898 29.762 -0.034 0.000 1.332 76 H HN 0.406 nan 8.280 nan 0.000 0.621 77 S N 0.722 116.396 115.700 -0.042 0.000 2.508 77 S HA 0.176 4.646 4.470 0.000 0.000 0.284 77 S C -1.463 173.032 174.600 -0.175 0.000 1.192 77 S CA -1.602 56.549 58.200 -0.082 0.000 1.070 77 S CB 1.599 64.751 63.200 -0.080 0.000 1.004 77 S HN -0.077 nan 8.310 nan 0.000 0.493 78 P HA -0.188 nan 4.420 nan 0.000 0.218 78 P C 1.630 178.575 177.300 -0.591 0.000 1.152 78 P CA 1.615 64.480 63.100 -0.391 0.000 0.857 78 P CB -0.298 31.191 31.700 -0.352 0.000 0.787 79 V N -2.895 116.780 119.914 -0.399 0.000 2.453 79 V HA -0.229 3.891 4.120 0.000 0.000 0.252 79 V C 2.134 178.019 176.094 -0.348 0.000 1.068 79 V CA 2.014 64.108 62.300 -0.344 0.000 1.070 79 V CB -1.867 29.881 31.823 -0.126 0.000 0.664 79 V HN 0.028 nan 8.190 nan 0.000 0.461 80 V N 1.323 121.044 119.914 -0.322 0.000 2.392 80 V HA -0.302 3.818 4.120 0.000 0.000 0.249 80 V C 1.961 177.871 176.094 -0.307 0.000 1.059 80 V CA 3.122 65.221 62.300 -0.336 0.000 1.051 80 V CB -0.682 30.947 31.823 -0.323 0.000 0.658 80 V HN 1.082 nan 8.190 nan 0.000 0.455 81 D N -0.076 120.102 120.400 -0.371 0.000 4.570 81 D HA -0.274 4.366 4.640 0.000 0.000 0.219 81 D C 0.598 176.815 176.300 -0.138 0.000 0.595 81 D CA 1.982 55.809 54.000 -0.287 0.000 1.484 81 D CB -1.296 39.395 40.800 -0.182 0.000 0.932 81 D HN 0.751 nan 8.370 nan 0.000 0.407 82 S N -0.587 115.055 115.700 -0.096 0.000 2.548 82 S HA 0.573 5.043 4.470 0.000 0.000 0.276 82 S C -1.425 173.133 174.600 -0.071 0.000 1.129 82 S CA -0.494 57.667 58.200 -0.064 0.000 0.931 82 S CB 1.250 64.439 63.200 -0.018 0.000 1.068 82 S HN 0.689 nan 8.310 nan 0.000 0.480 83 I N 4.030 124.560 120.570 -0.065 0.000 2.447 83 I HA 0.502 4.672 4.170 0.000 0.000 0.287 83 I C 0.402 176.483 176.117 -0.060 0.000 1.023 83 I CA -0.209 61.067 61.300 -0.040 0.000 1.083 83 I CB 1.496 39.529 38.000 0.056 0.000 1.245 83 I HN 0.716 nan 8.210 nan 0.000 0.434 84 S N 5.347 121.035 115.700 -0.019 0.000 2.373 84 S HA 0.127 4.597 4.470 0.000 0.000 0.219 84 S C 0.721 175.302 174.600 -0.032 0.000 1.377 84 S CA 0.738 58.928 58.200 -0.017 0.000 1.021 84 S CB 0.574 63.783 63.200 0.015 0.000 0.777 84 S HN 0.784 nan 8.310 nan 0.000 0.463 85 V N -1.396 118.521 119.914 0.004 0.000 3.034 85 V HA 0.159 4.279 4.120 0.000 0.000 0.243 85 V C 0.072 176.188 176.094 0.037 0.000 1.717 85 V CA 0.748 63.060 62.300 0.020 0.000 1.035 85 V CB -0.713 31.104 31.823 -0.010 0.000 0.973 85 V HN 0.633 nan 8.190 nan 0.000 0.404 86 K N 1.302 121.716 120.400 0.024 0.000 2.404 86 K HA -0.252 4.068 4.320 0.000 0.000 0.130 86 K C 0.535 177.147 176.600 0.019 0.000 1.402 86 K CA 1.838 58.138 56.287 0.021 0.000 0.717 86 K CB -0.722 31.794 32.500 0.026 0.000 0.512 86 K HN 0.591 nan 8.250 nan 0.000 1.009 87 R N 2.485 122.994 120.500 0.015 0.000 2.522 87 R HA -0.008 4.332 4.340 0.000 0.000 0.284 87 R C -0.173 176.134 176.300 0.011 0.000 1.032 87 R CA 0.460 56.566 56.100 0.010 0.000 1.049 87 R CB 0.042 30.345 30.300 0.005 0.000 0.956 87 R HN 0.569 nan 8.270 nan 0.000 0.422 88 R N 2.208 122.713 120.500 0.009 0.000 2.720 88 R HA 0.737 5.077 4.340 0.000 0.000 0.272 88 R C -0.320 175.981 176.300 0.002 0.000 0.991 88 R CA -0.824 55.281 56.100 0.008 0.000 1.010 88 R CB 1.655 31.962 30.300 0.012 0.000 1.141 88 R HN 0.619 nan 8.270 nan 0.000 0.494 89 G N -0.307 108.491 108.800 -0.003 0.000 2.870 89 G HA2 0.615 4.575 3.960 0.000 0.000 0.299 89 G HA3 0.615 4.575 3.960 0.000 0.000 0.299 89 G C -1.733 173.167 174.900 -0.000 0.000 1.324 89 G CA -0.689 44.410 45.100 -0.002 0.000 0.808 89 G HN 0.738 nan 8.290 nan 0.000 0.535 90 A N -1.023 121.800 122.820 0.005 0.000 2.318 90 A HA 0.722 5.042 4.320 0.000 0.000 0.324 90 A C 0.115 177.712 177.584 0.022 0.000 1.170 90 A CA -0.452 51.591 52.037 0.009 0.000 0.810 90 A CB 1.810 20.816 19.000 0.009 0.000 1.198 90 A HN 1.086 nan 8.150 nan 0.000 0.484 91 V N 1.532 121.460 119.914 0.023 0.000 3.159 91 V HA 0.219 4.339 4.120 0.000 0.000 0.234 91 V C 1.031 177.147 176.094 0.036 0.000 1.313 91 V CA 0.640 62.972 62.300 0.054 0.000 1.271 91 V CB -0.510 31.342 31.823 0.048 0.000 1.053 91 V HN 1.113 nan 8.190 nan 0.000 0.476 92 R N 0.708 121.212 120.500 0.008 0.000 3.261 92 R HA -0.212 4.128 4.340 0.000 0.000 0.257 92 R C -0.505 175.782 176.300 -0.022 0.000 1.014 92 R CA 0.910 57.002 56.100 -0.012 0.000 0.681 92 R CB -1.197 29.089 30.300 -0.023 0.000 1.155 92 R HN 0.438 nan 8.270 nan 0.000 0.424 93 K N -1.800 118.597 120.400 -0.005 0.000 2.642 93 K HA 0.652 4.972 4.320 0.000 0.000 0.290 93 K C -0.194 176.402 176.600 -0.006 0.000 1.006 93 K CA -0.009 56.277 56.287 -0.002 0.000 0.869 93 K CB 0.863 33.387 32.500 0.040 0.000 1.499 93 K HN 0.063 nan 8.250 nan 0.000 0.403 94 A N 0.814 123.627 122.820 -0.012 0.000 1.909 94 A HA 0.304 4.624 4.320 0.000 0.000 0.209 94 A C -0.334 177.203 177.584 -0.078 0.000 1.247 94 A CA 1.082 53.100 52.037 -0.032 0.000 0.660 94 A CB -0.005 18.988 19.000 -0.012 0.000 0.910 94 A HN 0.313 nan 8.150 nan 0.000 0.465 95 K N -0.185 120.156 120.400 -0.098 0.000 2.292 95 K HA 0.622 4.942 4.320 0.000 0.000 0.257 95 K C -1.425 175.013 176.600 -0.269 0.000 0.940 95 K CA -0.203 55.900 56.287 -0.307 0.000 0.811 95 K CB 1.605 33.850 32.500 -0.425 0.000 1.120 95 K HN 0.082 nan 8.250 nan 0.000 0.428 96 L N 4.427 125.439 121.223 -0.352 0.000 2.783 96 L HA 0.293 4.633 4.340 0.000 0.000 0.235 96 L C -0.049 176.631 176.870 -0.317 0.000 1.260 96 L CA 0.152 54.859 54.840 -0.221 0.000 1.184 96 L CB -0.585 41.300 42.059 -0.289 0.000 1.472 96 L HN 0.721 nan 8.230 nan 0.000 0.426 97 Y N -1.294 119.030 120.300 0.040 0.000 2.519 97 Y HA -0.168 4.382 4.550 0.000 0.000 0.287 97 Y C 1.782 177.686 175.900 0.006 0.000 1.128 97 Y CA 0.189 58.292 58.100 0.006 0.000 1.282 97 Y CB -0.287 38.199 38.460 0.042 0.000 1.027 97 Y HN 0.545 nan 8.280 nan 0.000 0.551 98 Y N -2.165 118.203 120.300 0.113 0.000 2.665 98 Y HA 0.060 4.610 4.550 0.000 0.000 0.320 98 Y C 1.199 177.123 175.900 0.040 0.000 1.204 98 Y CA 0.093 58.233 58.100 0.067 0.000 1.315 98 Y CB -0.482 38.002 38.460 0.040 0.000 1.033 98 Y HN 0.107 nan 8.280 nan 0.000 0.509 99 L N -0.453 120.554 121.223 -0.360 0.000 2.609 99 L HA 0.190 4.530 4.340 0.000 0.000 0.230 99 L C 1.951 178.751 176.870 -0.117 0.000 1.087 99 L CA 0.417 55.056 54.840 -0.335 0.000 0.874 99 L CB -0.295 41.515 42.059 -0.415 0.000 1.114 99 L HN 0.216 nan 8.230 nan 0.000 0.488 100 R N 1.932 122.410 120.500 -0.036 0.000 2.148 100 R HA -0.193 4.147 4.340 0.000 0.000 0.230 100 R C 0.259 176.559 176.300 0.000 0.000 1.120 100 R CA 1.404 57.509 56.100 0.009 0.000 0.902 100 R CB -0.667 29.662 30.300 0.049 0.000 0.839 100 R HN 0.300 nan 8.270 nan 0.000 0.431 101 E N 0.873 121.082 120.200 0.015 0.000 1.996 101 E HA 0.256 4.606 4.350 0.000 0.000 0.280 101 E C 0.253 176.861 176.600 0.013 0.000 1.092 101 E CA -0.066 56.344 56.400 0.016 0.000 0.862 101 E CB 0.987 30.704 29.700 0.027 0.000 1.066 101 E HN 0.071 nan 8.360 nan 0.000 0.396 102 R N 1.196 121.696 120.500 -0.001 0.000 4.137 102 R HA 0.197 4.537 4.340 0.000 0.000 0.082 102 R C -0.401 175.897 176.300 -0.003 0.000 0.716 102 R CA 0.866 56.965 56.100 -0.002 0.000 1.733 102 R CB -0.287 29.995 30.300 -0.030 0.000 1.564 102 R HN 0.604 nan 8.270 nan 0.000 0.427 103 T N 0.203 114.750 114.554 -0.012 0.000 0.541 103 T HA -0.122 4.228 4.350 0.000 0.000 0.774 103 T C 0.511 175.205 174.700 -0.011 0.000 0.992 103 T CA 0.543 62.637 62.100 -0.010 0.000 4.077 103 T CB -0.533 68.333 68.868 -0.003 0.000 2.303 103 T HN 0.566 nan 8.240 nan 0.000 0.398 104 G N 0.739 109.533 108.800 -0.011 0.000 2.818 104 G HA2 0.244 4.204 3.960 0.000 0.000 0.235 104 G HA3 0.244 4.204 3.960 0.000 0.000 0.235 104 G C 0.887 175.784 174.900 -0.004 0.000 1.244 104 G CA 0.727 45.821 45.100 -0.010 0.000 0.853 104 G HN 1.054 nan 8.290 nan 0.000 0.596 105 K N -0.796 119.602 120.400 -0.003 0.000 4.770 105 K HA -0.331 3.989 4.320 0.000 0.000 0.417 105 K C 2.065 178.670 176.600 0.008 0.000 0.474 105 K CA 2.452 58.740 56.287 0.002 0.000 1.797 105 K CB -1.726 30.776 32.500 0.003 0.000 1.001 105 K HN 0.978 nan 8.250 nan 0.000 0.567 106 A N 0.047 122.872 122.820 0.008 0.000 2.095 106 A HA 0.411 4.731 4.320 0.000 0.000 0.212 106 A C 2.071 179.665 177.584 0.017 0.000 1.162 106 A CA 1.465 53.513 52.037 0.018 0.000 0.753 106 A CB -0.024 18.987 19.000 0.019 0.000 0.840 106 A HN 0.445 nan 8.150 nan 0.000 0.468 107 A N -0.217 122.601 122.820 -0.004 0.000 2.132 107 A HA 0.197 4.517 4.320 0.000 0.000 0.213 107 A C 1.166 178.734 177.584 -0.027 0.000 1.154 107 A CA -0.341 51.677 52.037 -0.031 0.000 0.753 107 A CB -0.192 18.781 19.000 -0.045 0.000 0.826 107 A HN 0.454 nan 8.150 nan 0.000 0.469 108 R N 0.211 120.706 120.500 -0.007 0.000 2.500 108 R HA 0.132 4.472 4.340 0.000 0.000 0.281 108 R C -0.565 175.740 176.300 0.007 0.000 0.953 108 R CA 0.495 56.594 56.100 -0.003 0.000 1.108 108 R CB -0.110 30.193 30.300 0.005 0.000 0.901 108 R HN 0.529 nan 8.270 nan 0.000 0.410 109 I N -0.453 120.118 120.570 0.001 0.000 2.797 109 I HA 0.515 4.685 4.170 0.000 0.000 0.307 109 I C -0.090 176.035 176.117 0.012 0.000 1.033 109 I CA -1.280 60.027 61.300 0.013 0.000 1.071 109 I CB 1.224 39.221 38.000 -0.004 0.000 1.255 109 I HN 0.170 nan 8.210 nan 0.000 0.445 110 K N 1.349 121.760 120.400 0.019 0.000 2.155 110 K HA 0.486 4.806 4.320 0.000 0.000 0.237 110 K C -0.756 175.849 176.600 0.007 0.000 1.040 110 K CA -0.263 56.032 56.287 0.013 0.000 0.912 110 K CB 0.541 33.050 32.500 0.015 0.000 1.137 110 K HN 0.757 nan 8.250 nan 0.000 0.498 111 E N 0.341 120.544 120.200 0.005 0.000 2.204 111 E HA 0.331 4.681 4.350 0.000 0.000 0.276 111 E C 0.137 176.739 176.600 0.004 0.000 0.974 111 E CA -0.692 55.710 56.400 0.003 0.000 0.815 111 E CB 1.497 31.199 29.700 0.003 0.000 1.119 111 E HN 0.415 nan 8.360 nan 0.000 0.393 112 R N 1.856 122.358 120.500 0.003 0.000 2.190 112 R HA 0.080 4.420 4.340 0.000 0.000 0.209 112 R C -0.377 175.925 176.300 0.003 0.000 1.100 112 R CA 0.610 56.712 56.100 0.003 0.000 0.887 112 R CB -0.445 29.857 30.300 0.003 0.000 0.767 112 R HN 0.559 nan 8.270 nan 0.000 0.466 113 L N 0.540 121.764 121.223 0.003 0.000 2.149 113 L HA -0.224 4.116 4.340 0.000 0.000 0.464 113 L C -1.361 175.510 176.870 0.002 0.000 1.003 113 L CA 0.794 55.635 54.840 0.002 0.000 1.247 113 L CB -0.784 41.276 42.059 0.002 0.000 1.117 113 L HN 0.736 nan 8.230 nan 0.000 0.567 114 N N 0.000 118.701 118.700 0.002 0.000 1.763 114 N HA 0.000 4.740 4.740 0.000 0.000 0.220 114 N CA 0.000 53.051 53.050 0.001 0.000 0.885 114 N CB 0.000 38.488 38.487 0.001 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667