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 3i1r_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 0.000 174.606 174.600 0.009 0.000 1.055 1 S CA 0.000 58.208 58.200 0.014 0.000 1.107 1 S CB 0.000 63.208 63.200 0.014 0.000 0.593 2 N N 0.442 119.145 118.700 0.006 0.000 1.976 2 N HA 0.197 4.937 4.740 0.000 0.000 0.273 2 N C 0.666 176.176 175.510 -0.000 0.000 1.228 2 N CA 0.127 53.178 53.050 0.002 0.000 0.762 2 N CB -0.093 38.396 38.487 0.002 0.000 1.535 2 N HN 0.231 nan 8.380 nan 0.000 0.577 3 I N 1.621 122.192 120.570 0.001 0.000 3.030 3 I HA 0.221 4.391 4.170 0.000 0.000 0.270 3 I C 0.642 176.759 176.117 -0.001 0.000 1.211 3 I CA 0.367 61.666 61.300 -0.001 0.000 1.479 3 I CB -0.342 37.658 38.000 0.001 0.000 1.105 3 I HN 0.084 nan 8.210 nan 0.000 0.447 4 I N 0.641 121.213 120.570 0.004 0.000 3.184 4 I HA -0.078 4.092 4.170 0.000 0.000 0.216 4 I C 1.758 177.872 176.117 -0.005 0.000 1.293 4 I CA -0.054 61.249 61.300 0.005 0.000 0.817 4 I CB -0.019 37.992 38.000 0.019 0.000 1.690 4 I HN 0.057 nan 8.210 nan 0.000 0.944 5 K N 0.296 120.689 120.400 -0.012 0.000 11.208 5 K HA -0.355 3.966 4.320 0.000 0.000 0.528 5 K C 1.594 178.173 176.600 -0.035 0.000 0.393 5 K CA 2.287 58.558 56.287 -0.026 0.000 1.921 5 K CB -1.384 31.108 32.500 -0.015 0.000 0.787 5 K HN 0.686 nan 8.250 nan 0.000 1.252 6 Q N -0.180 119.606 119.800 -0.023 0.000 2.268 6 Q HA -0.229 4.111 4.340 0.000 0.000 0.213 6 Q C 1.774 177.757 176.000 -0.028 0.000 0.995 6 Q CA 2.248 58.037 55.803 -0.023 0.000 0.901 6 Q CB -0.182 28.547 28.738 -0.015 0.000 0.921 6 Q HN 0.441 nan 8.270 nan 0.000 0.421 7 L N 0.030 121.237 121.223 -0.027 0.000 2.416 7 L HA 0.041 4.381 4.340 0.000 0.000 0.216 7 L C 1.688 178.531 176.870 -0.044 0.000 1.098 7 L CA 1.220 56.045 54.840 -0.026 0.000 0.840 7 L CB 0.056 42.108 42.059 -0.012 0.000 0.981 7 L HN 0.122 nan 8.230 nan 0.000 0.462 8 E N -0.952 119.209 120.200 -0.066 0.000 2.079 8 E HA -0.155 4.195 4.350 0.000 0.000 0.191 8 E C 1.739 178.257 176.600 -0.136 0.000 0.961 8 E CA 0.784 57.114 56.400 -0.117 0.000 0.823 8 E CB -0.212 29.397 29.700 -0.152 0.000 0.789 8 E HN 0.590 nan 8.360 nan 0.000 0.459 9 Q N 1.829 121.561 119.800 -0.113 0.000 2.364 9 Q HA -0.198 4.142 4.340 0.000 0.000 0.209 9 Q C 1.645 177.589 176.000 -0.093 0.000 0.977 9 Q CA 1.644 57.378 55.803 -0.114 0.000 0.885 9 Q CB -0.540 28.151 28.738 -0.078 0.000 0.941 9 Q HN 0.386 nan 8.270 nan 0.000 0.464 10 E N 0.370 120.527 120.200 -0.072 0.000 2.516 10 E HA -0.143 4.207 4.350 0.000 0.000 0.199 10 E C 1.386 177.951 176.600 -0.059 0.000 1.069 10 E CA 0.601 56.969 56.400 -0.053 0.000 0.876 10 E CB 0.111 29.788 29.700 -0.037 0.000 0.843 10 E HN 0.544 nan 8.360 nan 0.000 0.530 11 Q N -0.190 119.554 119.800 -0.092 0.000 2.280 11 Q HA 0.248 4.588 4.340 0.000 0.000 0.244 11 Q C 0.395 176.313 176.000 -0.138 0.000 0.847 11 Q CA -0.241 55.508 55.803 -0.091 0.000 0.945 11 Q CB 0.594 29.278 28.738 -0.090 0.000 1.115 11 Q HN 0.317 nan 8.270 nan 0.000 0.513 12 M N 1.829 121.283 119.600 -0.243 0.000 2.252 12 M HA 0.062 4.542 4.480 0.000 0.000 0.333 12 M C -0.035 176.206 176.300 -0.098 0.000 1.111 12 M CA 0.692 55.725 55.300 -0.446 0.000 1.140 12 M CB 0.443 32.735 32.600 -0.514 0.000 1.538 12 M HN -0.142 nan 8.290 nan 0.000 0.448 13 K N 2.839 123.355 120.400 0.194 0.000 2.326 13 K HA 0.073 4.393 4.320 0.000 0.000 0.275 13 K C -0.337 176.360 176.600 0.162 0.000 1.018 13 K CA 0.005 56.435 56.287 0.239 0.000 0.962 13 K CB 0.400 33.081 32.500 0.303 0.000 0.953 13 K HN 0.562 nan 8.250 nan 0.000 0.475 14 Q N 2.456 122.307 119.800 0.085 0.000 2.849 14 Q HA 0.138 4.478 4.340 0.000 0.000 0.289 14 Q C -0.977 175.044 176.000 0.035 0.000 1.012 14 Q CA -0.335 55.499 55.803 0.052 0.000 0.899 14 Q CB 0.317 29.071 28.738 0.027 0.000 1.235 14 Q HN 0.736 nan 8.270 nan 0.000 0.457 15 D N -1.407 119.012 120.400 0.032 0.000 2.599 15 D HA -0.096 4.544 4.640 0.000 0.000 0.472 15 D C 0.216 176.516 176.300 0.001 0.000 1.161 15 D CA -0.053 53.956 54.000 0.016 0.000 1.048 15 D CB -0.689 40.128 40.800 0.028 0.000 1.602 15 D HN 0.178 nan 8.370 nan 0.000 0.380 16 V N 1.207 121.115 119.914 -0.011 0.000 2.479 16 V HA 0.268 4.388 4.120 0.000 0.000 0.284 16 V C -1.475 174.554 176.094 -0.109 0.000 0.981 16 V CA -0.983 61.278 62.300 -0.064 0.000 1.139 16 V CB -1.000 30.740 31.823 -0.139 0.000 0.947 16 V HN 0.110 nan 8.190 nan 0.000 0.468 17 P HA 0.160 nan 4.420 nan 0.000 0.274 17 P C -0.051 177.152 177.300 -0.161 0.000 1.260 17 P CA -0.235 62.833 63.100 -0.052 0.000 0.793 17 P CB 0.783 32.498 31.700 0.026 0.000 1.048 18 S N -0.809 114.825 115.700 -0.110 0.000 2.525 18 S HA 0.398 4.868 4.470 0.000 0.000 0.278 18 S C 0.490 175.087 174.600 -0.005 0.000 1.234 18 S CA -0.677 57.413 58.200 -0.184 0.000 1.058 18 S CB -0.425 62.715 63.200 -0.101 0.000 0.983 18 S HN 0.319 nan 8.310 nan 0.000 0.495 19 F N 3.077 122.937 119.950 -0.150 0.000 2.350 19 F HA 0.509 5.036 4.527 0.000 0.000 0.253 19 F C 1.108 176.847 175.800 -0.102 0.000 1.088 19 F CA -0.850 57.051 58.000 -0.165 0.000 1.037 19 F CB -0.169 38.679 39.000 -0.254 0.000 1.107 19 F HN 0.553 nan 8.300 nan 0.000 0.603 20 R N 1.355 121.950 120.500 0.158 0.000 1.050 20 R HA -0.105 4.235 4.340 0.000 0.000 0.427 20 R C -3.258 173.090 176.300 0.080 0.000 1.355 20 R CA -0.390 55.760 56.100 0.083 0.000 1.110 20 R CB -1.356 28.968 30.300 0.040 0.000 3.300 20 R HN 0.048 nan 8.270 nan 0.000 0.509 21 P HA 0.063 nan 4.420 nan 0.000 0.268 21 P C 0.766 178.080 177.300 0.023 0.000 1.204 21 P CA 1.278 64.401 63.100 0.037 0.000 0.768 21 P CB 0.958 32.672 31.700 0.023 0.000 0.842 22 G N 2.686 111.492 108.800 0.010 0.000 2.397 22 G HA2 -0.191 3.769 3.960 0.000 0.000 0.211 22 G HA3 -0.191 3.769 3.960 0.000 0.000 0.211 22 G C 0.123 175.022 174.900 -0.002 0.000 1.077 22 G CA -0.028 45.077 45.100 0.007 0.000 0.649 22 G HN 0.509 nan 8.290 nan 0.000 0.511 23 D N -0.051 120.348 120.400 -0.002 0.000 2.307 23 D HA 0.404 5.044 4.640 0.000 0.000 0.234 23 D C 1.254 177.530 176.300 -0.040 0.000 1.308 23 D CA 1.448 55.437 54.000 -0.018 0.000 0.886 23 D CB 0.484 41.274 40.800 -0.016 0.000 1.202 23 D HN 0.145 nan 8.370 nan 0.000 0.479 24 T N -0.589 113.933 114.554 -0.052 0.000 3.058 24 T HA 0.094 4.444 4.350 0.000 0.000 0.278 24 T C -0.086 174.576 174.700 -0.063 0.000 0.974 24 T CA -0.172 61.902 62.100 -0.043 0.000 0.893 24 T CB -0.085 68.767 68.868 -0.028 0.000 1.138 24 T HN 0.368 nan 8.240 nan 0.000 0.529 25 V N 3.114 122.954 119.914 -0.124 0.000 3.299 25 V HA -0.175 3.945 4.120 0.000 0.000 0.255 25 V C -0.169 175.869 176.094 -0.094 0.000 1.901 25 V CA 0.917 63.103 62.300 -0.190 0.000 1.767 25 V CB 0.200 31.765 31.823 -0.429 0.000 0.906 25 V HN 0.611 nan 8.190 nan 0.000 0.402 26 E N 6.493 126.639 120.200 -0.091 0.000 2.185 26 E HA 0.575 4.925 4.350 0.000 0.000 0.261 26 E C -1.075 175.482 176.600 -0.072 0.000 0.879 26 E CA -0.875 55.505 56.400 -0.033 0.000 0.756 26 E CB 1.919 31.601 29.700 -0.031 0.000 1.152 26 E HN 0.728 nan 8.360 nan 0.000 0.416 27 V N 4.659 124.539 119.914 -0.057 0.000 2.407 27 V HA 0.290 4.410 4.120 0.000 0.000 0.278 27 V C 0.079 176.115 176.094 -0.097 0.000 1.037 27 V CA -0.727 61.462 62.300 -0.186 0.000 0.900 27 V CB 1.190 32.661 31.823 -0.588 0.000 0.983 27 V HN 0.633 nan 8.190 nan 0.000 0.459 28 K N 3.065 123.391 120.400 -0.123 0.000 2.174 28 K HA 0.703 5.024 4.320 0.000 0.000 0.275 28 K C -0.941 175.569 176.600 -0.151 0.000 1.015 28 K CA -0.256 55.950 56.287 -0.135 0.000 0.933 28 K CB 1.675 34.065 32.500 -0.184 0.000 1.025 28 K HN 0.483 nan 8.250 nan 0.000 0.463 29 V N 3.063 122.893 119.914 -0.140 0.000 2.668 29 V HA 0.235 4.355 4.120 0.000 0.000 0.304 29 V C -1.105 174.933 176.094 -0.094 0.000 1.071 29 V CA -1.087 61.178 62.300 -0.058 0.000 0.894 29 V CB 1.185 33.067 31.823 0.097 0.000 1.008 29 V HN 0.741 nan 8.190 nan 0.000 0.425 30 W N 3.499 124.829 121.300 0.050 0.000 2.209 30 W HA 0.462 5.123 4.660 0.000 0.000 0.344 30 W C 0.216 176.764 176.519 0.048 0.000 1.285 30 W CA 0.445 57.816 57.345 0.043 0.000 1.267 30 W CB 0.564 30.046 29.460 0.035 0.000 1.167 30 W HN 0.420 nan 8.180 nan 0.000 0.574 31 V N 4.131 124.231 119.914 0.309 0.000 2.737 31 V HA 0.249 4.369 4.120 0.000 0.000 0.298 31 V C -0.853 175.340 176.094 0.166 0.000 1.163 31 V CA -1.086 61.329 62.300 0.191 0.000 0.925 31 V CB 1.410 33.308 31.823 0.126 0.000 1.037 31 V HN 0.273 nan 8.190 nan 0.000 0.433 32 V N 6.269 126.258 119.914 0.126 0.000 2.452 32 V HA 0.080 4.200 4.120 0.000 0.000 0.286 32 V C 1.493 177.632 176.094 0.076 0.000 0.995 32 V CA 0.953 63.308 62.300 0.092 0.000 1.116 32 V CB 0.452 32.311 31.823 0.060 0.000 0.954 32 V HN 1.117 nan 8.190 nan 0.000 0.473 33 E N 5.635 125.881 120.200 0.076 0.000 1.983 33 E HA -0.108 4.242 4.350 0.000 0.000 0.208 33 E C 1.660 178.287 176.600 0.045 0.000 1.006 33 E CA 2.322 58.757 56.400 0.059 0.000 0.872 33 E CB -0.484 29.250 29.700 0.056 0.000 0.806 33 E HN 0.677 nan 8.360 nan 0.000 0.510 34 G N -2.434 106.390 108.800 0.039 0.000 2.792 34 G HA2 0.044 4.004 3.960 0.000 0.000 0.201 34 G HA3 0.044 4.004 3.960 0.000 0.000 0.201 34 G C 1.304 176.220 174.900 0.028 0.000 1.570 34 G CA 0.510 45.628 45.100 0.030 0.000 0.671 34 G HN 0.288 nan 8.290 nan 0.000 1.060 35 S N 0.266 115.984 115.700 0.030 0.000 2.524 35 S HA 0.349 4.819 4.470 0.000 0.000 0.222 35 S C 0.638 175.258 174.600 0.033 0.000 1.040 35 S CA 0.188 58.404 58.200 0.027 0.000 0.915 35 S CB 0.766 63.980 63.200 0.023 0.000 0.831 35 S HN 0.288 nan 8.310 nan 0.000 0.492 36 K N 1.628 122.054 120.400 0.044 0.000 2.312 36 K HA 0.536 4.856 4.320 0.000 0.000 0.236 36 K C -0.485 176.163 176.600 0.081 0.000 1.079 36 K CA -0.833 55.489 56.287 0.058 0.000 0.900 36 K CB 0.550 33.086 32.500 0.060 0.000 1.297 36 K HN -0.144 nan 8.250 nan 0.000 0.498 37 K N 0.748 121.219 120.400 0.117 0.000 3.200 37 K HA 0.194 4.514 4.320 0.000 0.000 0.179 37 K C -0.835 175.961 176.600 0.328 0.000 1.153 37 K CA -0.582 55.815 56.287 0.182 0.000 0.836 37 K CB 0.231 32.802 32.500 0.118 0.000 1.051 37 K HN 0.697 nan 8.250 nan 0.000 0.594 38 R N 0.393 121.039 120.500 0.243 0.000 2.602 38 R HA 0.580 4.920 4.340 0.000 0.000 0.237 38 R C -0.767 175.568 176.300 0.057 0.000 1.219 38 R CA -0.822 55.390 56.100 0.187 0.000 1.121 38 R CB 0.298 30.643 30.300 0.074 0.000 1.408 38 R HN 0.094 nan 8.270 nan 0.000 0.559 39 L N 0.698 121.794 121.223 -0.211 0.000 2.334 39 L HA 0.346 4.686 4.340 0.000 0.000 0.277 39 L C 0.272 177.054 176.870 -0.147 0.000 1.075 39 L CA -0.076 54.554 54.840 -0.351 0.000 0.804 39 L CB 1.294 43.001 42.059 -0.587 0.000 1.174 39 L HN 0.610 nan 8.230 nan 0.000 0.438 40 Q N 2.020 121.767 119.800 -0.089 0.000 2.345 40 Q HA 0.817 5.157 4.340 0.000 0.000 0.268 40 Q C -1.366 174.636 176.000 0.004 0.000 1.054 40 Q CA -0.925 54.870 55.803 -0.013 0.000 0.835 40 Q CB 2.133 30.900 28.738 0.048 0.000 1.339 40 Q HN 0.747 nan 8.270 nan 0.000 0.447 41 A N 2.990 125.824 122.820 0.024 0.000 2.312 41 A HA 0.722 5.042 4.320 0.000 0.000 0.326 41 A C -1.638 176.033 177.584 0.144 0.000 1.172 41 A CA -0.432 51.632 52.037 0.046 0.000 0.821 41 A CB 0.660 19.657 19.000 -0.005 0.000 1.166 41 A HN 0.654 nan 8.150 nan 0.000 0.493 42 F N 1.245 121.208 119.950 0.021 0.000 2.573 42 F HA 0.565 5.092 4.527 0.000 0.000 0.316 42 F C -0.528 175.302 175.800 0.051 0.000 1.148 42 F CA -0.366 57.679 58.000 0.074 0.000 0.940 42 F CB 1.730 40.849 39.000 0.200 0.000 1.214 42 F HN 0.687 nan 8.300 nan 0.000 0.448 43 E N 4.876 125.105 120.200 0.047 0.000 2.278 43 E HA 0.665 5.015 4.350 0.000 0.000 0.272 43 E C -1.183 175.419 176.600 0.002 0.000 0.890 43 E CA -0.603 55.841 56.400 0.074 0.000 0.770 43 E CB 1.769 31.465 29.700 -0.007 0.000 1.212 43 E HN 0.927 nan 8.360 nan 0.000 0.415 44 G N 1.766 110.628 108.800 0.103 0.000 2.694 44 G HA2 0.393 4.353 3.960 0.000 0.000 0.246 44 G HA3 0.393 4.353 3.960 0.000 0.000 0.246 44 G C -1.298 173.644 174.900 0.069 0.000 1.205 44 G CA -0.312 44.832 45.100 0.073 0.000 0.891 44 G HN 0.362 nan 8.290 nan 0.000 0.515 45 V N 0.542 120.496 119.914 0.068 0.000 2.472 45 V HA 0.473 4.594 4.120 0.000 0.000 0.290 45 V C 0.218 176.345 176.094 0.055 0.000 1.037 45 V CA -0.657 61.662 62.300 0.033 0.000 0.908 45 V CB 1.623 33.448 31.823 0.002 0.000 0.985 45 V HN 0.480 nan 8.190 nan 0.000 0.454 46 V N 6.456 126.383 119.914 0.022 0.000 2.397 46 V HA 0.112 4.232 4.120 0.000 0.000 0.262 46 V C 0.984 177.097 176.094 0.032 0.000 1.047 46 V CA 0.477 62.806 62.300 0.047 0.000 1.003 46 V CB 0.560 32.382 31.823 -0.003 0.000 1.037 46 V HN 0.851 nan 8.190 nan 0.000 0.480 47 I N 2.636 123.230 120.570 0.040 0.000 4.018 47 I HA 0.770 4.940 4.170 0.000 0.000 0.337 47 I C 0.556 176.624 176.117 -0.082 0.000 1.327 47 I CA 0.056 61.335 61.300 -0.035 0.000 1.100 47 I CB 0.415 38.398 38.000 -0.029 0.000 1.025 47 I HN 0.480 nan 8.210 nan 0.000 0.396 48 A N 1.264 124.098 122.820 0.022 0.000 2.565 48 A HA 0.755 5.076 4.320 0.000 0.000 0.298 48 A C -1.397 176.271 177.584 0.141 0.000 1.062 48 A CA -0.336 51.712 52.037 0.018 0.000 0.723 48 A CB 1.027 20.050 19.000 0.039 0.000 1.282 48 A HN 0.211 nan 8.150 nan 0.000 0.400 49 I N 3.080 123.725 120.570 0.125 0.000 2.418 49 I HA 0.304 4.474 4.170 0.000 0.000 0.287 49 I C 1.242 177.451 176.117 0.153 0.000 1.008 49 I CA -1.092 60.322 61.300 0.190 0.000 1.104 49 I CB 2.183 40.289 38.000 0.178 0.000 1.264 49 I HN 1.025 nan 8.210 nan 0.000 0.438 50 R N 5.190 125.801 120.500 0.183 0.000 2.635 50 R HA -0.167 4.173 4.340 0.000 0.000 0.184 50 R C -0.149 176.221 176.300 0.116 0.000 0.847 50 R CA 0.987 57.176 56.100 0.149 0.000 0.772 50 R CB -0.671 29.735 30.300 0.177 0.000 0.660 50 R HN 0.676 nan 8.270 nan 0.000 0.460 51 N N 0.304 119.072 118.700 0.113 0.000 2.781 51 N HA -0.098 4.642 4.740 0.000 0.000 0.267 51 N C -1.308 174.259 175.510 0.094 0.000 1.172 51 N CA 0.687 53.788 53.050 0.084 0.000 0.659 51 N CB -0.365 38.158 38.487 0.060 0.000 0.941 51 N HN 0.522 nan 8.380 nan 0.000 0.563 52 R N 0.265 120.835 120.500 0.117 0.000 2.672 52 R HA 0.349 4.689 4.340 0.000 0.000 0.228 52 R C 1.295 177.663 176.300 0.113 0.000 1.501 52 R CA 0.126 56.303 56.100 0.128 0.000 1.514 52 R CB 0.125 30.532 30.300 0.178 0.000 1.489 52 R HN 0.567 nan 8.270 nan 0.000 0.747 53 G N 1.549 110.396 108.800 0.077 0.000 2.698 53 G HA2 -0.423 3.537 3.960 0.000 0.000 0.346 53 G HA3 -0.423 3.537 3.960 0.000 0.000 0.346 53 G C 0.957 175.875 174.900 0.031 0.000 1.287 53 G CA 0.886 46.003 45.100 0.028 0.000 0.990 53 G HN 0.429 nan 8.290 nan 0.000 0.545 54 L N 0.709 121.813 121.223 -0.197 0.000 2.362 54 L HA 0.120 4.460 4.340 0.000 0.000 0.219 54 L C 2.228 179.032 176.870 -0.109 0.000 1.134 54 L CA 2.424 57.089 54.840 -0.290 0.000 0.807 54 L CB -0.380 41.399 42.059 -0.468 0.000 0.927 54 L HN 0.603 nan 8.230 nan 0.000 0.447 55 H N -1.669 117.480 119.070 0.131 0.000 2.551 55 H HA 0.342 4.898 4.556 0.000 0.000 0.271 55 H C 0.832 176.236 175.328 0.126 0.000 0.984 55 H CA 0.023 56.137 56.048 0.110 0.000 1.164 55 H CB -0.085 29.716 29.762 0.066 0.000 1.437 55 H HN 0.244 nan 8.280 nan 0.000 0.550 56 S N 1.047 116.895 115.700 0.246 0.000 2.558 56 S HA 0.361 4.831 4.470 0.000 0.000 0.287 56 S C 0.498 175.201 174.600 0.172 0.000 1.321 56 S CA 0.217 58.534 58.200 0.196 0.000 1.048 56 S CB 0.658 63.962 63.200 0.173 0.000 0.844 56 S HN 0.554 nan 8.310 nan 0.000 0.512 57 A N 2.243 125.171 122.820 0.179 0.000 2.530 57 A HA 0.573 4.893 4.320 0.000 0.000 0.297 57 A C -0.730 176.960 177.584 0.177 0.000 1.059 57 A CA -0.973 51.129 52.037 0.108 0.000 0.782 57 A CB 0.468 19.486 19.000 0.030 0.000 1.301 57 A HN 0.702 nan 8.150 nan 0.000 0.394 58 F N 0.184 120.251 119.950 0.194 0.000 2.497 58 F HA 0.928 5.455 4.527 0.000 0.000 0.331 58 F C 0.206 176.097 175.800 0.151 0.000 1.060 58 F CA -0.778 57.333 58.000 0.185 0.000 0.989 58 F CB 1.448 40.595 39.000 0.245 0.000 1.245 58 F HN 0.311 nan 8.300 nan 0.000 0.486 59 T N 1.592 116.305 114.554 0.265 0.000 2.812 59 T HA 0.586 4.936 4.350 0.000 0.000 0.282 59 T C -0.929 173.886 174.700 0.192 0.000 0.990 59 T CA -0.632 61.541 62.100 0.121 0.000 0.960 59 T CB 1.558 70.489 68.868 0.105 0.000 0.948 59 T HN 0.549 nan 8.240 nan 0.000 0.438 60 V N 3.924 123.931 119.914 0.156 0.000 2.409 60 V HA 0.480 4.600 4.120 0.000 0.000 0.291 60 V C 0.377 176.614 176.094 0.239 0.000 1.020 60 V CA -1.007 61.442 62.300 0.248 0.000 0.848 60 V CB 1.522 33.601 31.823 0.427 0.000 0.990 60 V HN 0.698 nan 8.190 nan 0.000 0.430 61 R N 2.921 123.534 120.500 0.189 0.000 2.490 61 R HA 0.395 4.735 4.340 0.000 0.000 0.278 61 R C 0.581 176.976 176.300 0.158 0.000 1.069 61 R CA -0.212 55.980 56.100 0.154 0.000 1.080 61 R CB 1.289 31.632 30.300 0.071 0.000 1.030 61 R HN 0.788 nan 8.270 nan 0.000 0.491 62 K N 2.436 122.895 120.400 0.098 0.000 2.548 62 K HA 0.165 4.485 4.320 0.000 0.000 0.209 62 K C 0.023 176.583 176.600 -0.068 0.000 1.420 62 K CA -0.027 56.237 56.287 -0.039 0.000 0.985 62 K CB 0.495 32.834 32.500 -0.267 0.000 1.249 62 K HN 0.651 nan 8.250 nan 0.000 0.557 63 I N 3.318 123.870 120.570 -0.030 0.000 4.936 63 I HA -0.280 3.890 4.170 0.000 0.000 0.126 63 I C -0.248 175.831 176.117 -0.063 0.000 1.225 63 I CA 0.479 61.758 61.300 -0.035 0.000 2.654 63 I CB -1.273 36.712 38.000 -0.026 0.000 2.044 63 I HN 0.257 nan 8.210 nan 0.000 0.324 64 S N 5.683 121.338 115.700 -0.076 0.000 2.610 64 S HA 0.335 4.805 4.470 0.000 0.000 0.273 64 S C 0.783 175.351 174.600 -0.053 0.000 1.274 64 S CA -0.543 57.605 58.200 -0.088 0.000 1.023 64 S CB 1.058 64.189 63.200 -0.114 0.000 0.962 64 S HN 0.665 nan 8.310 nan 0.000 0.523 65 N N 2.558 121.229 118.700 -0.050 0.000 1.552 65 N HA -0.101 4.639 4.740 0.000 0.000 0.350 65 N C 0.908 176.403 175.510 -0.025 0.000 1.219 65 N CA 1.216 54.246 53.050 -0.034 0.000 0.832 65 N CB -1.517 36.951 38.487 -0.031 0.000 1.073 65 N HN 1.381 nan 8.380 nan 0.000 0.518 66 G N 1.383 110.171 108.800 -0.020 0.000 3.110 66 G HA2 -0.245 3.715 3.960 0.000 0.000 0.238 66 G HA3 -0.245 3.715 3.960 0.000 0.000 0.238 66 G C -0.592 174.299 174.900 -0.014 0.000 1.647 66 G CA 0.496 45.587 45.100 -0.015 0.000 1.146 66 G HN 0.877 nan 8.290 nan 0.000 0.545 67 E N -0.215 119.978 120.200 -0.012 0.000 2.476 67 E HA 0.634 4.984 4.350 0.000 0.000 0.246 67 E C 0.863 177.458 176.600 -0.008 0.000 0.872 67 E CA 0.428 56.823 56.400 -0.009 0.000 0.867 67 E CB 0.718 30.416 29.700 -0.004 0.000 1.533 67 E HN 1.142 nan 8.360 nan 0.000 0.399 68 G N -0.620 108.180 108.800 -0.001 0.000 2.667 68 G HA2 0.445 4.405 3.960 0.000 0.000 0.250 68 G HA3 0.445 4.405 3.960 0.000 0.000 0.250 68 G C -0.843 174.071 174.900 0.023 0.000 1.212 68 G CA 0.293 45.398 45.100 0.008 0.000 0.874 68 G HN 0.641 nan 8.290 nan 0.000 0.561 69 V N -0.234 119.712 119.914 0.053 0.000 2.789 69 V HA 0.544 4.664 4.120 0.000 0.000 0.300 69 V C -0.848 175.344 176.094 0.163 0.000 1.184 69 V CA -0.899 61.457 62.300 0.093 0.000 0.930 69 V CB 1.740 33.631 31.823 0.113 0.000 1.041 69 V HN 0.863 nan 8.190 nan 0.000 0.430 70 E N 4.772 125.029 120.200 0.096 0.000 2.242 70 E HA 0.635 4.985 4.350 0.000 0.000 0.275 70 E C -0.660 175.908 176.600 -0.053 0.000 1.002 70 E CA -0.808 55.632 56.400 0.066 0.000 0.841 70 E CB 2.236 31.953 29.700 0.028 0.000 1.109 70 E HN 0.681 nan 8.360 nan 0.000 0.394 71 R N 1.286 121.647 120.500 -0.231 0.000 2.686 71 R HA 0.416 4.756 4.340 0.000 0.000 0.283 71 R C -1.468 174.422 176.300 -0.683 0.000 0.978 71 R CA -0.687 55.040 56.100 -0.621 0.000 0.897 71 R CB 1.622 31.176 30.300 -1.243 0.000 1.192 71 R HN 0.388 nan 8.270 nan 0.000 0.457 72 V N 1.344 120.854 119.914 -0.673 0.000 2.305 72 V HA 0.532 4.652 4.120 0.000 0.000 0.275 72 V C -0.745 175.003 176.094 -0.577 0.000 1.020 72 V CA -0.849 61.156 62.300 -0.491 0.000 0.811 72 V CB 0.315 31.993 31.823 -0.241 0.000 1.031 72 V HN 0.497 nan 8.190 nan 0.000 0.439 73 F N 2.477 122.111 119.950 -0.526 0.000 2.382 73 F HA 0.550 5.077 4.527 0.000 0.000 0.331 73 F C 1.020 176.574 175.800 -0.411 0.000 1.121 73 F CA -0.395 57.303 58.000 -0.502 0.000 1.183 73 F CB 0.972 39.541 39.000 -0.718 0.000 1.207 73 F HN 0.413 nan 8.300 nan 0.000 0.555 74 Q N 1.446 121.229 119.800 -0.028 0.000 2.465 74 Q HA 0.098 4.438 4.340 0.000 0.000 0.237 74 Q C 1.258 177.290 176.000 0.054 0.000 1.051 74 Q CA -0.011 55.802 55.803 0.017 0.000 0.874 74 Q CB 1.142 29.914 28.738 0.056 0.000 1.207 74 Q HN 0.946 nan 8.270 nan 0.000 0.508 75 T N -0.359 114.224 114.554 0.049 0.000 2.778 75 T HA -0.215 4.135 4.350 0.000 0.000 0.269 75 T C 0.956 175.637 174.700 -0.032 0.000 1.050 75 T CA 1.436 63.591 62.100 0.092 0.000 1.137 75 T CB -0.044 68.927 68.868 0.172 0.000 0.860 75 T HN 0.558 nan 8.240 nan 0.000 0.468 76 H N 0.993 120.133 119.070 0.117 0.000 2.533 76 H HA 0.369 4.926 4.556 0.000 0.000 0.271 76 H C 1.030 176.402 175.328 0.073 0.000 1.000 76 H CA 0.419 56.514 56.048 0.079 0.000 1.149 76 H CB -0.165 29.620 29.762 0.038 0.000 1.375 76 H HN 0.480 nan 8.280 nan 0.000 0.582 77 S N 1.959 117.757 115.700 0.163 0.000 2.505 77 S HA 0.092 4.562 4.470 0.000 0.000 0.276 77 S C -1.481 173.200 174.600 0.134 0.000 1.274 77 S CA -1.324 56.955 58.200 0.131 0.000 1.053 77 S CB 1.618 64.886 63.200 0.112 0.000 0.919 77 S HN -0.062 nan 8.310 nan 0.000 0.490 78 P HA -0.166 nan 4.420 nan 0.000 0.217 78 P C 1.548 178.960 177.300 0.187 0.000 1.148 78 P CA 1.337 64.507 63.100 0.117 0.000 0.834 78 P CB -0.281 31.452 31.700 0.056 0.000 0.783 79 V N -3.301 116.721 119.914 0.180 0.000 3.241 79 V HA -0.110 4.010 4.120 0.000 0.000 0.269 79 V C 1.776 178.034 176.094 0.273 0.000 1.151 79 V CA 1.473 63.923 62.300 0.250 0.000 1.158 79 V CB -1.149 30.779 31.823 0.176 0.000 0.764 79 V HN -0.045 nan 8.190 nan 0.000 0.508 80 V N 0.547 120.585 119.914 0.206 0.000 2.426 80 V HA 0.000 4.121 4.120 0.000 0.000 0.242 80 V C 1.926 178.078 176.094 0.097 0.000 1.036 80 V CA 2.125 64.495 62.300 0.115 0.000 1.044 80 V CB -0.084 31.783 31.823 0.073 0.000 0.688 80 V HN 0.910 nan 8.190 nan 0.000 0.462 81 D N -0.339 120.169 120.400 0.179 0.000 4.271 81 D HA -0.238 4.402 4.640 0.000 0.000 0.214 81 D C 0.676 177.018 176.300 0.071 0.000 1.148 81 D CA 1.824 55.937 54.000 0.189 0.000 2.322 81 D CB -1.250 39.655 40.800 0.174 0.000 1.183 81 D HN 0.539 nan 8.370 nan 0.000 0.405 82 S N -0.336 115.354 115.700 -0.016 0.000 2.538 82 S HA 0.673 5.143 4.470 0.000 0.000 0.288 82 S C -1.535 173.030 174.600 -0.059 0.000 1.108 82 S CA -0.559 57.620 58.200 -0.034 0.000 0.971 82 S CB 1.270 64.428 63.200 -0.070 0.000 1.041 82 S HN 0.509 nan 8.310 nan 0.000 0.483 83 I N 4.542 125.091 120.570 -0.036 0.000 2.611 83 I HA 0.493 4.663 4.170 0.000 0.000 0.287 83 I C -0.742 175.349 176.117 -0.044 0.000 1.184 83 I CA -0.016 61.243 61.300 -0.069 0.000 1.054 83 I CB 1.495 39.470 38.000 -0.041 0.000 1.257 83 I HN 0.847 nan 8.210 nan 0.000 0.435 84 S N 5.818 121.472 115.700 -0.076 0.000 2.709 84 S HA 0.628 5.098 4.470 0.000 0.000 0.302 84 S C 0.217 174.770 174.600 -0.079 0.000 1.127 84 S CA -0.408 57.761 58.200 -0.051 0.000 0.905 84 S CB 2.386 65.561 63.200 -0.040 0.000 1.151 84 S HN 0.424 nan 8.310 nan 0.000 0.510 85 V N 0.752 120.637 119.914 -0.049 0.000 2.403 85 V HA 0.161 4.281 4.120 0.000 0.000 0.239 85 V C 1.017 177.079 176.094 -0.053 0.000 1.041 85 V CA 1.852 64.118 62.300 -0.057 0.000 1.051 85 V CB -0.902 30.910 31.823 -0.017 0.000 0.704 85 V HN 1.048 nan 8.190 nan 0.000 0.472 86 K N -0.244 120.135 120.400 -0.036 0.000 9.683 86 K HA -0.215 4.105 4.320 0.000 0.000 0.509 86 K C 0.763 177.348 176.600 -0.024 0.000 0.383 86 K CA 2.124 58.392 56.287 -0.031 0.000 1.953 86 K CB -1.114 31.364 32.500 -0.036 0.000 0.708 86 K HN 0.565 nan 8.250 nan 0.000 1.082 87 R N 1.347 121.831 120.500 -0.025 0.000 2.673 87 R HA 0.472 4.812 4.340 0.000 0.000 0.281 87 R C -1.087 175.204 176.300 -0.016 0.000 0.991 87 R CA -0.544 55.546 56.100 -0.018 0.000 0.896 87 R CB 1.765 32.055 30.300 -0.016 0.000 1.201 87 R HN 0.239 nan 8.270 nan 0.000 0.457 88 R N 2.219 122.714 120.500 -0.008 0.000 2.287 88 R HA 0.310 4.650 4.340 0.000 0.000 0.316 88 R C -0.399 175.902 176.300 0.001 0.000 1.050 88 R CA -0.279 55.819 56.100 -0.003 0.000 0.983 88 R CB 1.407 31.706 30.300 -0.001 0.000 1.140 88 R HN 0.818 nan 8.270 nan 0.000 0.528 89 G N 1.410 110.212 108.800 0.003 0.000 2.507 89 G HA2 0.490 4.451 3.960 0.000 0.000 0.271 89 G HA3 0.490 4.451 3.960 0.000 0.000 0.271 89 G C -0.890 174.020 174.900 0.016 0.000 1.189 89 G CA -0.424 44.681 45.100 0.009 0.000 0.859 89 G HN 0.602 nan 8.290 nan 0.000 0.542 90 A N 0.251 123.084 122.820 0.022 0.000 2.318 90 A HA 0.650 4.970 4.320 0.000 0.000 0.317 90 A C 0.551 178.159 177.584 0.039 0.000 1.159 90 A CA -0.131 51.921 52.037 0.025 0.000 0.799 90 A CB 1.632 20.643 19.000 0.019 0.000 1.194 90 A HN 1.572 nan 8.150 nan 0.000 0.479 91 V N 0.168 120.108 119.914 0.042 0.000 3.213 91 V HA 0.211 4.331 4.120 0.000 0.000 0.260 91 V C 0.640 176.763 176.094 0.050 0.000 1.663 91 V CA 0.305 62.645 62.300 0.067 0.000 1.026 91 V CB -1.048 30.830 31.823 0.091 0.000 0.874 91 V HN 1.360 nan 8.190 nan 0.000 0.410 92 R N 1.920 122.438 120.500 0.030 0.000 2.884 92 R HA -0.243 4.097 4.340 0.000 0.000 0.251 92 R C -0.453 175.857 176.300 0.016 0.000 0.870 92 R CA 1.500 57.610 56.100 0.016 0.000 0.647 92 R CB -1.789 28.514 30.300 0.004 0.000 1.415 92 R HN 0.772 nan 8.270 nan 0.000 0.513 93 K N 0.336 120.753 120.400 0.029 0.000 2.633 93 K HA 0.375 4.696 4.320 0.000 0.000 0.268 93 K C 0.158 176.774 176.600 0.027 0.000 1.005 93 K CA 0.242 56.548 56.287 0.032 0.000 0.976 93 K CB 0.667 33.205 32.500 0.063 0.000 1.372 93 K HN 0.258 nan 8.250 nan 0.000 0.420 94 A N 3.170 125.994 122.820 0.007 0.000 1.855 94 A HA 0.060 4.380 4.320 0.000 0.000 0.215 94 A C 0.085 177.630 177.584 -0.065 0.000 1.191 94 A CA 1.321 53.352 52.037 -0.010 0.000 0.613 94 A CB -0.242 18.758 19.000 -0.001 0.000 0.829 94 A HN 0.467 nan 8.150 nan 0.000 0.442 95 K N -0.114 120.205 120.400 -0.135 0.000 2.265 95 K HA 0.513 4.833 4.320 0.000 0.000 0.267 95 K C -0.797 175.617 176.600 -0.310 0.000 0.994 95 K CA -0.246 55.797 56.287 -0.408 0.000 0.860 95 K CB 1.419 33.427 32.500 -0.821 0.000 1.099 95 K HN 0.073 nan 8.250 nan 0.000 0.448 96 L N 4.454 125.496 121.223 -0.301 0.000 2.968 96 L HA 0.179 4.519 4.340 0.000 0.000 0.235 96 L C 0.281 176.987 176.870 -0.274 0.000 1.323 96 L CA 0.526 55.240 54.840 -0.210 0.000 1.159 96 L CB -1.313 40.600 42.059 -0.244 0.000 1.523 96 L HN 0.761 nan 8.230 nan 0.000 0.468 97 Y N -1.286 119.029 120.300 0.025 0.000 2.242 97 Y HA -0.348 4.202 4.550 0.000 0.000 0.291 97 Y C 2.316 178.200 175.900 -0.026 0.000 1.137 97 Y CA 1.207 59.308 58.100 0.002 0.000 1.181 97 Y CB -0.539 37.956 38.460 0.059 0.000 0.989 97 Y HN 0.461 nan 8.280 nan 0.000 0.527 98 Y N -1.489 118.904 120.300 0.155 0.000 2.283 98 Y HA -0.261 4.289 4.550 0.000 0.000 0.285 98 Y C 1.736 177.679 175.900 0.072 0.000 1.176 98 Y CA 0.476 58.633 58.100 0.095 0.000 1.229 98 Y CB -1.268 37.229 38.460 0.061 0.000 0.975 98 Y HN 0.009 nan 8.280 nan 0.000 0.537 99 L N 1.018 121.941 121.223 -0.500 0.000 2.187 99 L HA -0.165 4.175 4.340 0.000 0.000 0.213 99 L C 2.458 179.278 176.870 -0.084 0.000 1.100 99 L CA 1.271 55.926 54.840 -0.309 0.000 0.765 99 L CB -1.188 40.659 42.059 -0.352 0.000 0.904 99 L HN 0.310 nan 8.230 nan 0.000 0.437 100 R N -0.048 120.437 120.500 -0.025 0.000 2.249 100 R HA -0.131 4.210 4.340 0.000 0.000 0.230 100 R C 0.498 176.811 176.300 0.021 0.000 1.121 100 R CA 0.851 56.959 56.100 0.014 0.000 0.997 100 R CB -0.159 30.165 30.300 0.039 0.000 0.867 100 R HN 0.502 nan 8.270 nan 0.000 0.465 101 E N 0.013 120.235 120.200 0.036 0.000 2.598 101 E HA 0.154 4.504 4.350 0.000 0.000 0.233 101 E C 0.475 177.100 176.600 0.042 0.000 1.173 101 E CA -0.142 56.284 56.400 0.043 0.000 1.473 101 E CB 0.637 30.374 29.700 0.063 0.000 1.398 101 E HN 0.162 nan 8.360 nan 0.000 0.431 102 R N -0.373 120.142 120.500 0.025 0.000 2.716 102 R HA 0.065 4.405 4.340 0.000 0.000 0.186 102 R C 0.105 176.414 176.300 0.015 0.000 0.830 102 R CA 0.362 56.478 56.100 0.026 0.000 1.059 102 R CB 0.439 30.758 30.300 0.033 0.000 1.531 102 R HN 0.177 nan 8.270 nan 0.000 0.633 103 T N 1.366 115.923 114.554 0.006 0.000 1.523 103 T HA -0.161 4.189 4.350 0.000 0.000 0.647 103 T C 0.342 175.044 174.700 0.003 0.000 0.953 103 T CA 1.076 63.177 62.100 0.002 0.000 3.437 103 T CB -1.207 67.662 68.868 0.003 0.000 1.965 103 T HN 0.828 nan 8.240 nan 0.000 0.376 104 G N 4.478 113.278 108.800 -0.001 0.000 2.953 104 G HA2 -0.023 3.937 3.960 0.000 0.000 0.421 104 G HA3 -0.023 3.937 3.960 0.000 0.000 0.421 104 G C 0.525 175.429 174.900 0.006 0.000 1.531 104 G CA 0.397 45.496 45.100 -0.000 0.000 0.971 104 G HN 1.506 nan 8.290 nan 0.000 0.558 105 K N -1.833 118.570 120.400 0.006 0.000 9.946 105 K HA -0.389 3.931 4.320 0.000 0.000 0.466 105 K C 2.517 179.128 176.600 0.019 0.000 0.475 105 K CA 3.779 60.072 56.287 0.011 0.000 1.661 105 K CB -2.088 30.418 32.500 0.010 0.000 0.801 105 K HN 2.030 nan 8.250 nan 0.000 1.159 106 A N 1.285 124.120 122.820 0.025 0.000 2.178 106 A HA 0.151 4.471 4.320 0.000 0.000 0.218 106 A C 2.253 179.865 177.584 0.046 0.000 1.157 106 A CA 2.570 54.631 52.037 0.039 0.000 0.689 106 A CB -0.479 18.547 19.000 0.043 0.000 0.787 106 A HN 0.651 nan 8.150 nan 0.000 0.465 107 A N -0.402 122.434 122.820 0.026 0.000 2.030 107 A HA 0.206 4.526 4.320 0.000 0.000 0.215 107 A C 1.363 178.951 177.584 0.007 0.000 1.164 107 A CA 0.014 52.057 52.037 0.009 0.000 0.697 107 A CB -0.081 18.916 19.000 -0.005 0.000 0.827 107 A HN 0.494 nan 8.150 nan 0.000 0.457 108 R N -0.172 120.336 120.500 0.013 0.000 2.811 108 R HA 0.370 4.710 4.340 0.000 0.000 0.265 108 R C 0.034 176.349 176.300 0.025 0.000 1.026 108 R CA 0.933 57.040 56.100 0.012 0.000 1.142 108 R CB 0.133 30.440 30.300 0.012 0.000 1.027 108 R HN 0.634 nan 8.270 nan 0.000 0.465 109 I N -2.357 118.226 120.570 0.021 0.000 2.769 109 I HA 0.471 4.641 4.170 0.000 0.000 0.298 109 I C -0.526 175.606 176.117 0.024 0.000 1.128 109 I CA -1.420 59.900 61.300 0.033 0.000 1.031 109 I CB 2.123 40.143 38.000 0.033 0.000 1.235 109 I HN 0.210 nan 8.210 nan 0.000 0.423 110 K N 2.979 123.396 120.400 0.028 0.000 2.229 110 K HA 0.140 4.460 4.320 0.000 0.000 0.250 110 K C -0.346 176.263 176.600 0.014 0.000 1.016 110 K CA 0.021 56.320 56.287 0.019 0.000 0.866 110 K CB 0.264 32.775 32.500 0.020 0.000 1.028 110 K HN 0.639 nan 8.250 nan 0.000 0.514 111 E N 0.165 120.370 120.200 0.010 0.000 2.222 111 E HA 0.318 4.668 4.350 0.000 0.000 0.267 111 E C 0.629 177.233 176.600 0.007 0.000 0.963 111 E CA -0.524 55.880 56.400 0.006 0.000 0.837 111 E CB 1.050 30.752 29.700 0.003 0.000 1.183 111 E HN 0.287 nan 8.360 nan 0.000 0.403 112 R N 0.922 121.426 120.500 0.006 0.000 2.246 112 R HA 0.161 4.501 4.340 0.000 0.000 0.199 112 R C 0.075 176.378 176.300 0.004 0.000 0.984 112 R CA 0.224 56.328 56.100 0.006 0.000 1.015 112 R CB -0.703 29.601 30.300 0.006 0.000 0.930 112 R HN 0.637 nan 8.270 nan 0.000 0.475 113 L N 1.390 122.614 121.223 0.002 0.000 3.943 113 L HA -0.269 4.071 4.340 0.000 0.000 0.529 113 L C -1.167 175.704 176.870 0.001 0.000 1.173 113 L CA 0.262 55.103 54.840 0.001 0.000 0.737 113 L CB -1.809 40.251 42.059 0.001 0.000 1.321 113 L HN 0.310 nan 8.230 nan 0.000 0.794 114 N N 0.000 118.700 118.700 0.000 0.000 1.763 114 N HA 0.000 4.740 4.740 0.000 0.000 0.220 114 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 114 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667