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 3ofz_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 0.000 174.605 174.600 0.008 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 0.008 118.711 118.700 0.005 0.000 2.035 2 N HA 0.194 4.934 4.740 0.000 0.000 0.290 2 N C 0.578 176.087 175.510 -0.001 0.000 1.221 2 N CA 0.263 53.314 53.050 0.001 0.000 0.736 2 N CB -0.084 38.404 38.487 0.001 0.000 1.648 2 N HN 0.206 nan 8.380 nan 0.000 0.648 3 I N 1.578 122.149 120.570 0.001 0.000 2.703 3 I HA 0.215 4.385 4.170 0.000 0.000 0.259 3 I C 0.670 176.787 176.117 -0.001 0.000 1.151 3 I CA 0.568 61.868 61.300 0.000 0.000 1.470 3 I CB -0.285 37.716 38.000 0.002 0.000 1.112 3 I HN 0.053 nan 8.210 nan 0.000 0.437 4 I N 0.490 121.062 120.570 0.003 0.000 3.360 4 I HA -0.011 4.159 4.170 0.000 0.000 0.249 4 I C 1.661 177.773 176.117 -0.009 0.000 1.216 4 I CA -0.158 61.142 61.300 0.001 0.000 0.905 4 I CB 0.032 38.040 38.000 0.013 0.000 1.618 4 I HN 0.064 nan 8.210 nan 0.000 0.853 5 K N 0.322 120.710 120.400 -0.021 0.000 11.046 5 K HA -0.349 3.971 4.320 0.000 0.000 0.528 5 K C 1.612 178.191 176.600 -0.035 0.000 0.384 5 K CA 2.271 58.538 56.287 -0.032 0.000 1.939 5 K CB -1.383 31.106 32.500 -0.018 0.000 0.775 5 K HN 0.710 nan 8.250 nan 0.000 1.232 6 Q N -0.150 119.636 119.800 -0.024 0.000 2.290 6 Q HA -0.219 4.121 4.340 0.000 0.000 0.211 6 Q C 1.788 177.772 176.000 -0.027 0.000 0.991 6 Q CA 2.120 57.909 55.803 -0.023 0.000 0.893 6 Q CB -0.122 28.607 28.738 -0.015 0.000 0.913 6 Q HN 0.428 nan 8.270 nan 0.000 0.428 7 L N 0.328 121.535 121.223 -0.026 0.000 2.202 7 L HA -0.028 4.312 4.340 0.000 0.000 0.205 7 L C 1.808 178.652 176.870 -0.044 0.000 1.083 7 L CA 1.594 56.418 54.840 -0.025 0.000 0.790 7 L CB -0.169 41.883 42.059 -0.012 0.000 0.942 7 L HN 0.147 nan 8.230 nan 0.000 0.452 8 E N -0.998 119.164 120.200 -0.064 0.000 2.075 8 E HA -0.180 4.171 4.350 0.000 0.000 0.190 8 E C 1.896 178.419 176.600 -0.129 0.000 0.969 8 E CA 0.826 57.160 56.400 -0.109 0.000 0.815 8 E CB -0.214 29.392 29.700 -0.158 0.000 0.776 8 E HN 0.600 nan 8.360 nan 0.000 0.457 9 Q N 1.863 121.599 119.800 -0.107 0.000 2.135 9 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 9 Q C 1.819 177.758 176.000 -0.101 0.000 0.981 9 Q CA 1.912 57.649 55.803 -0.110 0.000 0.856 9 Q CB -0.723 27.972 28.738 -0.072 0.000 0.902 9 Q HN 0.408 nan 8.270 nan 0.000 0.425 10 E N 0.367 120.523 120.200 -0.073 0.000 2.510 10 E HA -0.189 4.161 4.350 0.000 0.000 0.202 10 E C 1.440 178.001 176.600 -0.066 0.000 1.072 10 E CA 0.909 57.275 56.400 -0.057 0.000 0.883 10 E CB 0.038 29.715 29.700 -0.039 0.000 0.818 10 E HN 0.533 nan 8.360 nan 0.000 0.548 11 Q N -0.346 119.394 119.800 -0.100 0.000 2.157 11 Q HA 0.252 4.592 4.340 0.000 0.000 0.235 11 Q C -0.029 175.864 176.000 -0.177 0.000 0.803 11 Q CA -0.230 55.513 55.803 -0.101 0.000 0.967 11 Q CB 0.687 29.376 28.738 -0.082 0.000 1.150 11 Q HN 0.350 nan 8.270 nan 0.000 0.482 12 M N 1.722 121.151 119.600 -0.284 0.000 2.211 12 M HA 0.210 4.690 4.480 0.000 0.000 0.356 12 M C -0.195 175.934 176.300 -0.284 0.000 1.216 12 M CA 0.210 55.156 55.300 -0.590 0.000 1.134 12 M CB 0.790 33.043 32.600 -0.578 0.000 1.564 12 M HN -0.217 nan 8.290 nan 0.000 0.463 13 K N 2.798 123.121 120.400 -0.127 0.000 2.382 13 K HA 0.025 4.345 4.320 0.000 0.000 0.275 13 K C -0.085 176.574 176.600 0.098 0.000 1.009 13 K CA 0.170 56.529 56.287 0.120 0.000 0.970 13 K CB 0.317 32.998 32.500 0.303 0.000 0.934 13 K HN 0.616 nan 8.250 nan 0.000 0.479 14 Q N 2.150 121.987 119.800 0.060 0.000 2.656 14 Q HA 0.134 4.474 4.340 0.000 0.000 0.389 14 Q C -0.990 175.031 176.000 0.036 0.000 0.883 14 Q CA -0.336 55.490 55.803 0.040 0.000 1.056 14 Q CB 0.248 28.993 28.738 0.011 0.000 1.391 14 Q HN 0.696 nan 8.270 nan 0.000 0.399 15 D N -1.196 119.233 120.400 0.048 0.000 2.656 15 D HA -0.033 4.607 4.640 0.000 0.000 0.384 15 D C 0.177 176.498 176.300 0.034 0.000 1.347 15 D CA -0.177 53.844 54.000 0.035 0.000 0.970 15 D CB -0.633 40.192 40.800 0.042 0.000 1.549 15 D HN 0.151 nan 8.370 nan 0.000 0.401 16 V N 1.266 121.203 119.914 0.039 0.000 2.506 16 V HA 0.216 4.336 4.120 0.000 0.000 0.296 16 V C -1.359 174.705 176.094 -0.050 0.000 1.004 16 V CA -0.950 61.358 62.300 0.012 0.000 1.150 16 V CB -0.778 31.024 31.823 -0.035 0.000 0.911 16 V HN 0.061 nan 8.190 nan 0.000 0.476 17 P HA 0.138 nan 4.420 nan 0.000 0.280 17 P C -0.099 177.094 177.300 -0.179 0.000 1.278 17 P CA -0.259 62.823 63.100 -0.029 0.000 0.787 17 P CB 0.524 32.259 31.700 0.058 0.000 1.163 18 S N -1.057 114.555 115.700 -0.148 0.000 2.429 18 S HA 0.410 4.880 4.470 0.000 0.000 0.302 18 S C 0.445 174.968 174.600 -0.128 0.000 1.115 18 S CA -0.717 57.324 58.200 -0.266 0.000 1.095 18 S CB -0.549 62.560 63.200 -0.153 0.000 0.987 18 S HN 0.288 nan 8.310 nan 0.000 0.474 19 F N 3.518 123.370 119.950 -0.162 0.000 2.350 19 F HA 0.546 5.073 4.527 0.000 0.000 0.253 19 F C 1.166 176.901 175.800 -0.108 0.000 1.088 19 F CA -0.807 57.094 58.000 -0.165 0.000 1.037 19 F CB -0.319 38.528 39.000 -0.256 0.000 1.107 19 F HN 0.638 nan 8.300 nan 0.000 0.603 20 R N 1.451 122.004 120.500 0.089 0.000 1.002 20 R HA -0.100 4.240 4.340 0.000 0.000 0.430 20 R C -3.299 173.047 176.300 0.076 0.000 1.355 20 R CA -0.293 55.835 56.100 0.048 0.000 1.047 20 R CB -1.487 28.818 30.300 0.007 0.000 3.187 20 R HN 0.127 nan 8.270 nan 0.000 0.514 21 P HA 0.086 nan 4.420 nan 0.000 0.268 21 P C 0.759 178.073 177.300 0.024 0.000 1.205 21 P CA 1.293 64.416 63.100 0.039 0.000 0.771 21 P CB 0.903 32.611 31.700 0.013 0.000 0.858 22 G N 2.248 111.055 108.800 0.012 0.000 2.376 22 G HA2 -0.170 3.790 3.960 0.000 0.000 0.208 22 G HA3 -0.170 3.790 3.960 0.000 0.000 0.208 22 G C -0.028 174.878 174.900 0.010 0.000 1.032 22 G CA -0.184 44.921 45.100 0.009 0.000 0.641 22 G HN 0.517 nan 8.290 nan 0.000 0.503 23 D N 0.198 120.609 120.400 0.017 0.000 2.390 23 D HA 0.459 5.099 4.640 0.000 0.000 0.236 23 D C 1.124 177.421 176.300 -0.006 0.000 1.189 23 D CA 1.132 55.139 54.000 0.011 0.000 0.887 23 D CB 1.050 41.868 40.800 0.030 0.000 1.198 23 D HN 0.073 nan 8.370 nan 0.000 0.444 24 T N 0.041 114.587 114.554 -0.014 0.000 3.085 24 T HA 0.069 4.419 4.350 0.000 0.000 0.264 24 T C 0.170 174.850 174.700 -0.033 0.000 1.019 24 T CA -0.284 61.806 62.100 -0.017 0.000 0.910 24 T CB -0.224 68.635 68.868 -0.014 0.000 1.059 24 T HN 0.357 nan 8.240 nan 0.000 0.542 25 V N 3.147 123.022 119.914 -0.064 0.000 3.233 25 V HA -0.159 3.961 4.120 0.000 0.000 0.265 25 V C -0.007 176.033 176.094 -0.090 0.000 1.650 25 V CA 0.665 62.892 62.300 -0.122 0.000 1.577 25 V CB 0.021 31.667 31.823 -0.295 0.000 0.822 25 V HN 0.629 nan 8.190 nan 0.000 0.416 26 E N 6.288 126.438 120.200 -0.082 0.000 2.133 26 E HA 0.579 4.929 4.350 0.000 0.000 0.274 26 E C -1.019 175.527 176.600 -0.090 0.000 0.930 26 E CA -0.924 55.446 56.400 -0.050 0.000 0.770 26 E CB 1.910 31.588 29.700 -0.036 0.000 1.104 26 E HN 0.743 nan 8.360 nan 0.000 0.403 27 V N 4.805 124.660 119.914 -0.098 0.000 2.394 27 V HA 0.262 4.382 4.120 0.000 0.000 0.282 27 V C -0.113 175.938 176.094 -0.072 0.000 1.031 27 V CA -0.771 61.421 62.300 -0.180 0.000 0.881 27 V CB 1.277 32.783 31.823 -0.528 0.000 0.982 27 V HN 0.661 nan 8.190 nan 0.000 0.451 28 K N 3.285 123.634 120.400 -0.085 0.000 2.234 28 K HA 0.618 4.938 4.320 0.000 0.000 0.282 28 K C -0.817 175.724 176.600 -0.099 0.000 1.039 28 K CA -0.142 56.087 56.287 -0.098 0.000 0.928 28 K CB 1.635 34.040 32.500 -0.158 0.000 1.039 28 K HN 0.464 nan 8.250 nan 0.000 0.470 29 V N 3.704 123.578 119.914 -0.067 0.000 2.656 29 V HA 0.316 4.436 4.120 0.000 0.000 0.307 29 V C -1.011 175.060 176.094 -0.038 0.000 1.051 29 V CA -0.980 61.324 62.300 0.007 0.000 0.893 29 V CB 1.297 33.203 31.823 0.140 0.000 0.999 29 V HN 0.720 nan 8.190 nan 0.000 0.426 30 W N 3.797 125.134 121.300 0.062 0.000 2.210 30 W HA 0.539 5.199 4.660 0.000 0.000 0.330 30 W C 0.033 176.578 176.519 0.043 0.000 1.334 30 W CA 0.286 57.660 57.345 0.047 0.000 1.227 30 W CB 0.971 30.455 29.460 0.041 0.000 1.178 30 W HN 0.397 nan 8.180 nan 0.000 0.560 31 V N 4.388 124.498 119.914 0.326 0.000 3.012 31 V HA 0.424 4.544 4.120 0.000 0.000 0.307 31 V C -1.084 175.117 176.094 0.177 0.000 1.166 31 V CA -1.094 61.324 62.300 0.197 0.000 0.974 31 V CB 2.301 34.200 31.823 0.127 0.000 1.040 31 V HN 0.162 nan 8.190 nan 0.000 0.428 32 V N 5.485 125.469 119.914 0.117 0.000 2.405 32 V HA 0.231 4.351 4.120 0.000 0.000 0.264 32 V C 1.104 177.241 176.094 0.071 0.000 1.048 32 V CA 0.212 62.563 62.300 0.086 0.000 0.966 32 V CB 0.738 32.592 31.823 0.053 0.000 1.015 32 V HN 1.076 nan 8.190 nan 0.000 0.477 33 E N 5.669 125.913 120.200 0.073 0.000 1.905 33 E HA -0.128 4.222 4.350 0.000 0.000 0.218 33 E C 1.673 178.297 176.600 0.041 0.000 0.928 33 E CA 2.249 58.682 56.400 0.055 0.000 0.928 33 E CB -0.524 29.208 29.700 0.053 0.000 0.815 33 E HN 0.646 nan 8.360 nan 0.000 0.590 34 G N -2.737 106.083 108.800 0.035 0.000 2.578 34 G HA2 0.141 4.101 3.960 0.000 0.000 0.184 34 G HA3 0.141 4.101 3.960 0.000 0.000 0.184 34 G C 0.694 175.608 174.900 0.024 0.000 1.289 34 G CA 0.552 45.668 45.100 0.026 0.000 0.847 34 G HN 0.332 nan 8.290 nan 0.000 0.880 35 S N -0.600 115.117 115.700 0.028 0.000 2.700 35 S HA 0.307 4.777 4.470 0.000 0.000 0.272 35 S C 0.076 174.695 174.600 0.032 0.000 1.052 35 S CA -0.296 57.919 58.200 0.025 0.000 1.317 35 S CB 1.047 64.260 63.200 0.021 0.000 1.212 35 S HN 0.192 nan 8.310 nan 0.000 0.675 36 K N 2.012 122.438 120.400 0.043 0.000 2.352 36 K HA 0.624 4.944 4.320 0.000 0.000 0.240 36 K C -0.449 176.199 176.600 0.081 0.000 1.017 36 K CA -0.801 55.521 56.287 0.058 0.000 0.851 36 K CB 0.841 33.375 32.500 0.057 0.000 1.261 36 K HN -0.068 nan 8.250 nan 0.000 0.451 37 K N 1.074 121.544 120.400 0.117 0.000 3.301 37 K HA 0.183 4.504 4.320 0.000 0.000 0.170 37 K C -0.536 176.255 176.600 0.318 0.000 1.061 37 K CA -0.560 55.836 56.287 0.182 0.000 0.807 37 K CB 0.199 32.775 32.500 0.127 0.000 0.889 37 K HN 0.694 nan 8.250 nan 0.000 0.564 38 R N 0.290 120.920 120.500 0.217 0.000 2.571 38 R HA 0.419 4.759 4.340 0.000 0.000 0.259 38 R C -0.742 175.594 176.300 0.061 0.000 1.226 38 R CA -0.690 55.505 56.100 0.159 0.000 1.157 38 R CB 0.213 30.551 30.300 0.065 0.000 1.220 38 R HN 0.061 nan 8.270 nan 0.000 0.605 39 L N 0.397 121.509 121.223 -0.186 0.000 2.379 39 L HA 0.332 4.672 4.340 0.000 0.000 0.269 39 L C 0.113 176.908 176.870 -0.124 0.000 1.084 39 L CA 0.055 54.708 54.840 -0.312 0.000 0.802 39 L CB 1.192 42.915 42.059 -0.560 0.000 1.175 39 L HN 0.658 nan 8.230 nan 0.000 0.448 40 Q N 1.760 121.517 119.800 -0.072 0.000 2.337 40 Q HA 0.764 5.104 4.340 0.000 0.000 0.270 40 Q C -1.358 174.654 176.000 0.021 0.000 1.043 40 Q CA -0.835 54.965 55.803 -0.004 0.000 0.794 40 Q CB 1.995 30.761 28.738 0.047 0.000 1.281 40 Q HN 0.772 nan 8.270 nan 0.000 0.446 41 A N 3.312 126.145 122.820 0.020 0.000 2.316 41 A HA 0.695 5.015 4.320 0.000 0.000 0.284 41 A C -1.407 176.257 177.584 0.133 0.000 1.115 41 A CA -0.291 51.773 52.037 0.045 0.000 0.812 41 A CB 0.492 19.489 19.000 -0.006 0.000 1.064 41 A HN 0.664 nan 8.150 nan 0.000 0.489 42 F N 0.935 120.885 119.950 -0.001 0.000 2.607 42 F HA 0.535 5.062 4.527 0.000 0.000 0.322 42 F C -0.622 175.180 175.800 0.003 0.000 1.176 42 F CA -0.414 57.610 58.000 0.040 0.000 0.977 42 F CB 1.602 40.693 39.000 0.151 0.000 1.242 42 F HN 0.721 nan 8.300 nan 0.000 0.465 43 E N 4.582 124.736 120.200 -0.076 0.000 2.314 43 E HA 0.760 5.110 4.350 0.000 0.000 0.272 43 E C -0.968 175.597 176.600 -0.059 0.000 0.884 43 E CA -0.811 55.592 56.400 0.005 0.000 0.753 43 E CB 2.266 31.937 29.700 -0.049 0.000 1.213 43 E HN 1.031 nan 8.360 nan 0.000 0.432 44 G N 1.023 109.856 108.800 0.054 0.000 2.320 44 G HA2 0.224 4.184 3.960 0.000 0.000 0.296 44 G HA3 0.224 4.184 3.960 0.000 0.000 0.296 44 G C -1.307 173.634 174.900 0.069 0.000 1.306 44 G CA -0.551 44.580 45.100 0.052 0.000 0.836 44 G HN 0.412 nan 8.290 nan 0.000 0.517 45 V N 0.179 120.123 119.914 0.051 0.000 2.614 45 V HA 0.355 4.475 4.120 0.000 0.000 0.291 45 V C 0.974 177.100 176.094 0.054 0.000 1.049 45 V CA -0.480 61.838 62.300 0.029 0.000 1.038 45 V CB 1.426 33.249 31.823 -0.001 0.000 0.980 45 V HN 0.606 nan 8.190 nan 0.000 0.481 46 V N 6.316 126.251 119.914 0.035 0.000 2.572 46 V HA 0.139 4.259 4.120 0.000 0.000 0.291 46 V C 0.927 177.035 176.094 0.024 0.000 1.039 46 V CA 0.747 63.083 62.300 0.060 0.000 1.055 46 V CB 1.102 32.950 31.823 0.042 0.000 0.969 46 V HN 0.861 nan 8.190 nan 0.000 0.482 47 I N 2.743 123.325 120.570 0.020 0.000 4.338 47 I HA 0.769 4.939 4.170 0.000 0.000 0.329 47 I C 0.353 176.383 176.117 -0.145 0.000 1.378 47 I CA -0.048 61.203 61.300 -0.081 0.000 1.170 47 I CB 0.586 38.536 38.000 -0.083 0.000 1.206 47 I HN 0.511 nan 8.210 nan 0.000 0.432 48 A N 1.688 124.498 122.820 -0.016 0.000 2.605 48 A HA 0.835 5.155 4.320 0.000 0.000 0.294 48 A C -1.366 176.294 177.584 0.127 0.000 1.062 48 A CA -0.441 51.592 52.037 -0.008 0.000 0.682 48 A CB 1.489 20.498 19.000 0.014 0.000 1.278 48 A HN 0.215 nan 8.150 nan 0.000 0.410 49 I N 2.132 122.775 120.570 0.121 0.000 2.534 49 I HA 0.294 4.464 4.170 0.000 0.000 0.288 49 I C 0.997 177.202 176.117 0.146 0.000 1.077 49 I CA -1.095 60.314 61.300 0.183 0.000 1.051 49 I CB 2.228 40.326 38.000 0.164 0.000 1.234 49 I HN 1.006 nan 8.210 nan 0.000 0.425 50 R N 4.581 125.186 120.500 0.175 0.000 2.433 50 R HA -0.059 4.281 4.340 0.000 0.000 0.183 50 R C -0.242 176.123 176.300 0.108 0.000 0.879 50 R CA 0.742 56.926 56.100 0.141 0.000 0.951 50 R CB -0.635 29.764 30.300 0.164 0.000 0.654 50 R HN 0.705 nan 8.270 nan 0.000 0.504 51 N N -0.006 118.755 118.700 0.102 0.000 3.066 51 N HA -0.080 4.660 4.740 0.000 0.000 0.268 51 N C -1.267 174.293 175.510 0.085 0.000 1.123 51 N CA 0.584 53.678 53.050 0.073 0.000 0.662 51 N CB -0.367 38.150 38.487 0.050 0.000 1.073 51 N HN 0.583 nan 8.380 nan 0.000 0.566 52 R N -0.030 120.533 120.500 0.105 0.000 2.410 52 R HA 0.315 4.655 4.340 0.000 0.000 0.288 52 R C 1.111 177.481 176.300 0.117 0.000 1.023 52 R CA 0.169 56.341 56.100 0.121 0.000 1.161 52 R CB -0.082 30.320 30.300 0.169 0.000 1.390 52 R HN 0.637 nan 8.270 nan 0.000 0.703 53 G N 1.622 110.488 108.800 0.110 0.000 2.627 53 G HA2 -0.421 3.539 3.960 0.000 0.000 0.312 53 G HA3 -0.421 3.539 3.960 0.000 0.000 0.312 53 G C 0.944 175.961 174.900 0.195 0.000 1.299 53 G CA 0.548 45.719 45.100 0.119 0.000 0.989 53 G HN 0.320 nan 8.290 nan 0.000 0.547 54 L N 0.584 121.798 121.223 -0.014 0.000 2.357 54 L HA -0.081 4.259 4.340 0.000 0.000 0.220 54 L C 2.363 179.318 176.870 0.141 0.000 1.123 54 L CA 2.944 57.785 54.840 0.002 0.000 0.782 54 L CB -0.622 41.248 42.059 -0.316 0.000 0.910 54 L HN 0.644 nan 8.230 nan 0.000 0.442 55 H N -1.879 117.309 119.070 0.198 0.000 2.592 55 H HA 0.326 4.882 4.556 0.000 0.000 0.265 55 H C 0.952 176.351 175.328 0.118 0.000 0.955 55 H CA 0.223 56.352 56.048 0.134 0.000 1.175 55 H CB -0.181 29.634 29.762 0.087 0.000 1.433 55 H HN 0.240 nan 8.280 nan 0.000 0.537 56 S N 1.052 116.884 115.700 0.220 0.000 2.573 56 S HA 0.289 4.759 4.470 0.000 0.000 0.297 56 S C 0.519 175.207 174.600 0.147 0.000 1.280 56 S CA 0.370 58.659 58.200 0.148 0.000 1.061 56 S CB 0.394 63.645 63.200 0.085 0.000 0.812 56 S HN 0.524 nan 8.310 nan 0.000 0.500 57 A N 2.582 125.516 122.820 0.190 0.000 2.547 57 A HA 0.724 5.044 4.320 0.000 0.000 0.297 57 A C -0.543 177.217 177.584 0.294 0.000 1.056 57 A CA -1.063 51.097 52.037 0.205 0.000 0.688 57 A CB 0.876 19.917 19.000 0.069 0.000 1.282 57 A HN 0.712 nan 8.150 nan 0.000 0.400 58 F N -0.128 119.908 119.950 0.143 0.000 2.461 58 F HA 0.919 5.446 4.527 0.000 0.000 0.337 58 F C 0.167 176.047 175.800 0.134 0.000 1.079 58 F CA -0.812 57.265 58.000 0.130 0.000 1.032 58 F CB 1.502 40.563 39.000 0.102 0.000 1.327 58 F HN 0.334 nan 8.300 nan 0.000 0.491 59 T N 1.160 115.841 114.554 0.212 0.000 2.965 59 T HA 0.503 4.853 4.350 0.000 0.000 0.306 59 T C -1.039 173.758 174.700 0.162 0.000 0.991 59 T CA -0.629 61.535 62.100 0.107 0.000 1.001 59 T CB 1.135 70.070 68.868 0.111 0.000 0.984 59 T HN 0.541 nan 8.240 nan 0.000 0.446 60 V N 3.777 123.803 119.914 0.187 0.000 2.370 60 V HA 0.515 4.635 4.120 0.000 0.000 0.283 60 V C 0.541 176.802 176.094 0.277 0.000 1.023 60 V CA -0.976 61.477 62.300 0.253 0.000 0.857 60 V CB 1.326 33.364 31.823 0.357 0.000 0.985 60 V HN 0.684 nan 8.190 nan 0.000 0.443 61 R N 3.016 123.638 120.500 0.204 0.000 2.500 61 R HA 0.447 4.787 4.340 0.000 0.000 0.275 61 R C 0.504 176.907 176.300 0.172 0.000 1.051 61 R CA -0.294 55.905 56.100 0.165 0.000 1.088 61 R CB 1.327 31.674 30.300 0.079 0.000 1.063 61 R HN 0.782 nan 8.270 nan 0.000 0.511 62 K N 1.835 122.303 120.400 0.113 0.000 2.603 62 K HA 0.179 4.499 4.320 0.000 0.000 0.205 62 K C 0.089 176.658 176.600 -0.050 0.000 1.500 62 K CA -0.017 56.260 56.287 -0.017 0.000 1.059 62 K CB 0.538 32.911 32.500 -0.210 0.000 1.416 62 K HN 0.658 nan 8.250 nan 0.000 0.562 63 I N 3.033 123.594 120.570 -0.015 0.000 6.945 63 I HA -0.275 3.895 4.170 0.000 0.000 0.126 63 I C -0.146 175.940 176.117 -0.053 0.000 1.748 63 I CA 0.381 61.666 61.300 -0.024 0.000 2.254 63 I CB -1.239 36.749 38.000 -0.020 0.000 3.408 63 I HN 0.230 nan 8.210 nan 0.000 0.230 64 S N 4.072 119.733 115.700 -0.065 0.000 2.579 64 S HA 0.156 4.626 4.470 0.000 0.000 0.275 64 S C 0.931 175.501 174.600 -0.050 0.000 1.345 64 S CA -0.221 57.928 58.200 -0.084 0.000 1.031 64 S CB 0.578 63.723 63.200 -0.092 0.000 0.892 64 S HN 0.630 nan 8.310 nan 0.000 0.529 65 N N 2.821 121.490 118.700 -0.051 0.000 1.916 65 N HA 0.017 4.757 4.740 0.000 0.000 0.307 65 N C 0.882 176.378 175.510 -0.023 0.000 1.322 65 N CA 0.673 53.703 53.050 -0.034 0.000 0.808 65 N CB -0.868 37.600 38.487 -0.031 0.000 1.056 65 N HN 1.119 nan 8.380 nan 0.000 0.499 66 G N 1.606 110.395 108.800 -0.018 0.000 2.964 66 G HA2 -0.243 3.717 3.960 0.000 0.000 0.229 66 G HA3 -0.243 3.717 3.960 0.000 0.000 0.229 66 G C -0.680 174.215 174.900 -0.010 0.000 1.395 66 G CA 0.324 45.417 45.100 -0.011 0.000 1.060 66 G HN 0.794 nan 8.290 nan 0.000 0.568 67 E N 0.141 120.338 120.200 -0.006 0.000 2.447 67 E HA 0.630 4.980 4.350 0.000 0.000 0.251 67 E C 0.871 177.471 176.600 0.000 0.000 0.910 67 E CA 0.367 56.765 56.400 -0.002 0.000 0.841 67 E CB 0.786 30.487 29.700 0.002 0.000 1.403 67 E HN 1.165 nan 8.360 nan 0.000 0.400 68 G N -0.476 108.329 108.800 0.007 0.000 2.554 68 G HA2 0.415 4.375 3.960 0.000 0.000 0.238 68 G HA3 0.415 4.375 3.960 0.000 0.000 0.238 68 G C -0.860 174.059 174.900 0.033 0.000 1.259 68 G CA 0.244 45.355 45.100 0.018 0.000 0.843 68 G HN 0.455 nan 8.290 nan 0.000 0.582 69 V N 1.116 121.067 119.914 0.062 0.000 2.655 69 V HA 0.570 4.690 4.120 0.000 0.000 0.301 69 V C -0.737 175.463 176.094 0.177 0.000 1.082 69 V CA -0.899 61.462 62.300 0.100 0.000 0.899 69 V CB 1.668 33.561 31.823 0.116 0.000 1.014 69 V HN 0.838 nan 8.190 nan 0.000 0.429 70 E N 5.393 125.661 120.200 0.114 0.000 2.191 70 E HA 0.575 4.925 4.350 0.000 0.000 0.278 70 E C -0.699 175.888 176.600 -0.021 0.000 0.972 70 E CA -0.723 55.739 56.400 0.102 0.000 0.804 70 E CB 2.423 32.161 29.700 0.062 0.000 1.110 70 E HN 0.673 nan 8.360 nan 0.000 0.394 71 R N 1.639 122.048 120.500 -0.152 0.000 2.589 71 R HA 0.426 4.766 4.340 0.000 0.000 0.293 71 R C -1.041 174.954 176.300 -0.508 0.000 0.963 71 R CA -0.734 55.041 56.100 -0.542 0.000 0.905 71 R CB 1.380 30.954 30.300 -1.210 0.000 1.144 71 R HN 0.388 nan 8.270 nan 0.000 0.459 72 V N 1.465 121.043 119.914 -0.560 0.000 2.357 72 V HA 0.526 4.646 4.120 0.000 0.000 0.284 72 V C -0.619 175.111 176.094 -0.606 0.000 1.018 72 V CA -0.889 61.167 62.300 -0.406 0.000 0.841 72 V CB 0.695 32.393 31.823 -0.209 0.000 0.991 72 V HN 0.507 nan 8.190 nan 0.000 0.437 73 F N 2.417 122.011 119.950 -0.593 0.000 2.397 73 F HA 0.565 5.092 4.527 0.000 0.000 0.331 73 F C 0.813 176.377 175.800 -0.394 0.000 1.090 73 F CA -0.683 56.983 58.000 -0.555 0.000 1.065 73 F CB 1.431 39.939 39.000 -0.819 0.000 1.184 73 F HN 0.412 nan 8.300 nan 0.000 0.499 74 Q N 1.597 121.385 119.800 -0.020 0.000 2.430 74 Q HA 0.115 4.455 4.340 0.000 0.000 0.245 74 Q C 1.169 177.232 176.000 0.106 0.000 1.021 74 Q CA -0.043 55.788 55.803 0.046 0.000 0.867 74 Q CB 1.310 30.085 28.738 0.061 0.000 1.210 74 Q HN 0.958 nan 8.270 nan 0.000 0.487 75 T N -0.982 113.650 114.554 0.131 0.000 2.778 75 T HA -0.198 4.152 4.350 0.000 0.000 0.269 75 T C 1.001 175.733 174.700 0.053 0.000 1.050 75 T CA 1.336 63.542 62.100 0.177 0.000 1.137 75 T CB -0.061 68.918 68.868 0.186 0.000 0.860 75 T HN 0.535 nan 8.240 nan 0.000 0.468 76 H N 1.188 120.362 119.070 0.173 0.000 2.543 76 H HA 0.397 4.953 4.556 0.000 0.000 0.269 76 H C 1.132 176.527 175.328 0.111 0.000 1.005 76 H CA 0.260 56.381 56.048 0.122 0.000 1.146 76 H CB -0.395 29.417 29.762 0.083 0.000 1.353 76 H HN 0.475 nan 8.280 nan 0.000 0.595 77 S N 1.867 117.689 115.700 0.203 0.000 2.549 77 S HA 0.057 4.527 4.470 0.000 0.000 0.279 77 S C -1.314 173.383 174.600 0.162 0.000 1.321 77 S CA -1.275 57.020 58.200 0.158 0.000 1.054 77 S CB 1.381 64.658 63.200 0.128 0.000 0.899 77 S HN -0.038 nan 8.310 nan 0.000 0.497 78 P HA -0.157 nan 4.420 nan 0.000 0.217 78 P C 1.441 178.852 177.300 0.186 0.000 1.151 78 P CA 1.361 64.534 63.100 0.122 0.000 0.849 78 P CB -0.301 31.433 31.700 0.057 0.000 0.787 79 V N -3.542 116.480 119.914 0.180 0.000 3.383 79 V HA -0.067 4.053 4.120 0.000 0.000 0.272 79 V C 1.618 177.889 176.094 0.295 0.000 1.181 79 V CA 1.218 63.667 62.300 0.249 0.000 1.171 79 V CB -1.090 30.833 31.823 0.167 0.000 0.800 79 V HN -0.073 nan 8.190 nan 0.000 0.515 80 V N 0.630 120.700 119.914 0.260 0.000 2.398 80 V HA 0.062 4.182 4.120 0.000 0.000 0.236 80 V C 1.835 178.036 176.094 0.177 0.000 1.054 80 V CA 2.130 64.551 62.300 0.202 0.000 1.060 80 V CB 0.103 32.033 31.823 0.179 0.000 0.707 80 V HN 0.893 nan 8.190 nan 0.000 0.480 81 D N -0.837 119.692 120.400 0.215 0.000 3.260 81 D HA -0.214 4.426 4.640 0.000 0.000 0.205 81 D C 0.545 176.900 176.300 0.092 0.000 1.300 81 D CA 1.437 55.562 54.000 0.208 0.000 2.160 81 D CB -1.251 39.684 40.800 0.225 0.000 1.288 81 D HN 0.564 nan 8.370 nan 0.000 0.490 82 S N -0.397 115.315 115.700 0.020 0.000 2.619 82 S HA 0.625 5.095 4.470 0.000 0.000 0.280 82 S C -1.787 172.793 174.600 -0.033 0.000 1.150 82 S CA -0.626 57.566 58.200 -0.015 0.000 0.978 82 S CB 1.358 64.517 63.200 -0.069 0.000 1.041 82 S HN 0.536 nan 8.310 nan 0.000 0.485 83 I N 5.236 125.794 120.570 -0.021 0.000 2.563 83 I HA 0.469 4.639 4.170 0.000 0.000 0.281 83 I C -0.692 175.396 176.117 -0.047 0.000 1.110 83 I CA -0.046 61.214 61.300 -0.068 0.000 1.073 83 I CB 1.202 39.157 38.000 -0.074 0.000 1.215 83 I HN 0.773 nan 8.210 nan 0.000 0.460 84 S N 5.487 121.146 115.700 -0.067 0.000 2.648 84 S HA 0.614 5.084 4.470 0.000 0.000 0.305 84 S C 0.495 175.062 174.600 -0.056 0.000 1.094 84 S CA -0.395 57.782 58.200 -0.039 0.000 0.983 84 S CB 2.492 65.674 63.200 -0.029 0.000 1.101 84 S HN 0.420 nan 8.310 nan 0.000 0.514 85 V N 0.841 120.740 119.914 -0.025 0.000 2.341 85 V HA 0.095 4.216 4.120 0.000 0.000 0.240 85 V C 0.994 177.070 176.094 -0.029 0.000 1.035 85 V CA 1.898 64.183 62.300 -0.024 0.000 1.033 85 V CB -0.949 30.879 31.823 0.009 0.000 0.678 85 V HN 1.018 nan 8.190 nan 0.000 0.464 86 K N -0.335 120.052 120.400 -0.020 0.000 5.103 86 K HA -0.201 4.119 4.320 0.000 0.000 0.455 86 K C 0.730 177.321 176.600 -0.015 0.000 0.360 86 K CA 2.050 58.325 56.287 -0.020 0.000 1.953 86 K CB -1.054 31.430 32.500 -0.027 0.000 0.621 86 K HN 0.637 nan 8.250 nan 0.000 0.595 87 R N 0.721 121.213 120.500 -0.013 0.000 2.566 87 R HA 0.426 4.766 4.340 0.000 0.000 0.271 87 R C -1.424 174.875 176.300 -0.003 0.000 1.071 87 R CA -0.564 55.531 56.100 -0.008 0.000 0.915 87 R CB 1.707 32.001 30.300 -0.009 0.000 1.228 87 R HN 0.138 nan 8.270 nan 0.000 0.449 88 R N 1.894 122.395 120.500 0.000 0.000 2.229 88 R HA 0.396 4.736 4.340 0.000 0.000 0.332 88 R C -0.571 175.733 176.300 0.007 0.000 0.989 88 R CA -0.277 55.826 56.100 0.005 0.000 0.842 88 R CB 1.664 31.966 30.300 0.003 0.000 1.119 88 R HN 0.765 nan 8.270 nan 0.000 0.456 89 G N 1.512 110.318 108.800 0.011 0.000 2.389 89 G HA2 0.579 4.539 3.960 0.000 0.000 0.328 89 G HA3 0.579 4.539 3.960 0.000 0.000 0.328 89 G C -1.151 173.760 174.900 0.019 0.000 1.133 89 G CA -0.498 44.611 45.100 0.014 0.000 0.891 89 G HN 0.635 nan 8.290 nan 0.000 0.485 90 A N 1.152 123.986 122.820 0.024 0.000 2.273 90 A HA 0.639 4.959 4.320 0.000 0.000 0.315 90 A C 0.665 178.274 177.584 0.043 0.000 1.256 90 A CA -0.158 51.895 52.037 0.027 0.000 0.851 90 A CB 1.251 20.264 19.000 0.021 0.000 1.172 90 A HN 1.648 nan 8.150 nan 0.000 0.508 91 V N 0.347 120.290 119.914 0.048 0.000 3.119 91 V HA 0.272 4.392 4.120 0.000 0.000 0.245 91 V C 0.488 176.620 176.094 0.065 0.000 1.598 91 V CA 0.314 62.662 62.300 0.079 0.000 1.116 91 V CB -1.042 30.845 31.823 0.107 0.000 0.981 91 V HN 1.441 nan 8.190 nan 0.000 0.430 92 R N 1.799 122.324 120.500 0.041 0.000 2.381 92 R HA -0.215 4.125 4.340 0.000 0.000 0.314 92 R C -0.573 175.749 176.300 0.037 0.000 1.073 92 R CA 1.389 57.505 56.100 0.028 0.000 0.953 92 R CB -1.812 28.497 30.300 0.014 0.000 2.657 92 R HN 0.868 nan 8.270 nan 0.000 0.507 93 K N 1.502 121.927 120.400 0.041 0.000 3.002 93 K HA 0.250 4.570 4.320 0.000 0.000 0.357 93 K C -0.117 176.505 176.600 0.038 0.000 1.293 93 K CA 0.405 56.724 56.287 0.053 0.000 1.032 93 K CB -0.201 32.364 32.500 0.108 0.000 1.294 93 K HN 0.514 nan 8.250 nan 0.000 0.432 94 A N 3.088 125.918 122.820 0.018 0.000 2.021 94 A HA 0.188 4.508 4.320 0.000 0.000 0.216 94 A C 0.053 177.600 177.584 -0.062 0.000 1.163 94 A CA 1.074 53.109 52.037 -0.004 0.000 0.676 94 A CB -0.011 18.995 19.000 0.010 0.000 0.818 94 A HN 0.379 nan 8.150 nan 0.000 0.453 95 K N -0.005 120.326 120.400 -0.115 0.000 2.535 95 K HA 0.492 4.812 4.320 0.000 0.000 0.253 95 K C -0.826 175.544 176.600 -0.383 0.000 0.953 95 K CA -0.300 55.745 56.287 -0.402 0.000 0.863 95 K CB 1.519 33.653 32.500 -0.609 0.000 1.111 95 K HN 0.001 nan 8.250 nan 0.000 0.431 96 L N 4.306 125.287 121.223 -0.403 0.000 2.855 96 L HA 0.157 4.497 4.340 0.000 0.000 0.245 96 L C 0.352 176.989 176.870 -0.388 0.000 1.276 96 L CA 0.635 55.255 54.840 -0.366 0.000 1.118 96 L CB -1.426 40.431 42.059 -0.337 0.000 1.444 96 L HN 0.759 nan 8.230 nan 0.000 0.440 97 Y N -1.302 118.979 120.300 -0.032 0.000 2.274 97 Y HA -0.345 4.205 4.550 0.000 0.000 0.290 97 Y C 2.247 178.139 175.900 -0.014 0.000 1.145 97 Y CA 1.150 59.245 58.100 -0.009 0.000 1.203 97 Y CB -0.498 37.996 38.460 0.057 0.000 0.984 97 Y HN 0.466 nan 8.280 nan 0.000 0.533 98 Y N -1.999 118.392 120.300 0.152 0.000 2.315 98 Y HA -0.189 4.361 4.550 0.000 0.000 0.288 98 Y C 1.684 177.629 175.900 0.076 0.000 1.154 98 Y CA 0.398 58.556 58.100 0.096 0.000 1.229 98 Y CB -1.217 37.281 38.460 0.063 0.000 0.980 98 Y HN 0.001 nan 8.280 nan 0.000 0.540 99 L N 0.681 121.677 121.223 -0.378 0.000 2.450 99 L HA -0.081 4.259 4.340 0.000 0.000 0.224 99 L C 2.303 179.142 176.870 -0.052 0.000 1.149 99 L CA 1.087 55.782 54.840 -0.242 0.000 0.816 99 L CB -0.931 40.939 42.059 -0.314 0.000 0.932 99 L HN 0.223 nan 8.230 nan 0.000 0.449 100 R N -0.152 120.351 120.500 0.006 0.000 2.148 100 R HA -0.051 4.289 4.340 0.000 0.000 0.223 100 R C 0.618 176.940 176.300 0.037 0.000 1.088 100 R CA 0.701 56.821 56.100 0.033 0.000 0.985 100 R CB 0.036 30.369 30.300 0.056 0.000 0.880 100 R HN 0.436 nan 8.270 nan 0.000 0.451 101 E N 0.046 120.279 120.200 0.055 0.000 2.434 101 E HA 0.148 4.499 4.350 0.000 0.000 0.243 101 E C 0.406 177.038 176.600 0.054 0.000 1.250 101 E CA -0.141 56.291 56.400 0.054 0.000 1.568 101 E CB 0.605 30.346 29.700 0.067 0.000 1.435 101 E HN 0.135 nan 8.360 nan 0.000 0.432 102 R N -0.174 120.350 120.500 0.040 0.000 3.275 102 R HA 0.131 4.471 4.340 0.000 0.000 0.154 102 R C 0.082 176.398 176.300 0.026 0.000 0.843 102 R CA 0.396 56.520 56.100 0.040 0.000 1.027 102 R CB 0.095 30.423 30.300 0.047 0.000 1.423 102 R HN 0.183 nan 8.270 nan 0.000 0.530 103 T N 1.090 115.653 114.554 0.016 0.000 0.877 103 T HA -0.113 4.237 4.350 0.000 0.000 0.737 103 T C 0.225 174.931 174.700 0.010 0.000 0.986 103 T CA 0.945 63.051 62.100 0.010 0.000 3.897 103 T CB -1.096 67.778 68.868 0.010 0.000 2.204 103 T HN 0.895 nan 8.240 nan 0.000 0.386 104 G N 4.496 113.299 108.800 0.005 0.000 3.085 104 G HA2 -0.012 3.948 3.960 0.000 0.000 0.455 104 G HA3 -0.012 3.948 3.960 0.000 0.000 0.455 104 G C 0.585 175.491 174.900 0.011 0.000 1.592 104 G CA 0.499 45.602 45.100 0.005 0.000 1.083 104 G HN 1.548 nan 8.290 nan 0.000 0.574 105 K N -1.223 119.183 120.400 0.010 0.000 11.197 105 K HA -0.395 3.925 4.320 0.000 0.000 0.525 105 K C 2.538 179.152 176.600 0.023 0.000 0.404 105 K CA 3.802 60.097 56.287 0.014 0.000 1.896 105 K CB -2.101 30.407 32.500 0.013 0.000 0.797 105 K HN 1.962 nan 8.250 nan 0.000 1.255 106 A N 1.116 123.953 122.820 0.028 0.000 2.125 106 A HA 0.168 4.488 4.320 0.000 0.000 0.219 106 A C 2.254 179.870 177.584 0.053 0.000 1.156 106 A CA 2.589 54.651 52.037 0.042 0.000 0.671 106 A CB -0.436 18.591 19.000 0.045 0.000 0.794 106 A HN 0.646 nan 8.150 nan 0.000 0.459 107 A N -0.372 122.469 122.820 0.034 0.000 2.030 107 A HA 0.227 4.547 4.320 0.000 0.000 0.215 107 A C 1.310 178.905 177.584 0.018 0.000 1.164 107 A CA -0.009 52.042 52.037 0.023 0.000 0.697 107 A CB -0.042 18.962 19.000 0.006 0.000 0.827 107 A HN 0.490 nan 8.150 nan 0.000 0.457 108 R N -0.022 120.490 120.500 0.020 0.000 2.784 108 R HA 0.451 4.791 4.340 0.000 0.000 0.266 108 R C 0.089 176.408 176.300 0.030 0.000 1.044 108 R CA 0.615 56.725 56.100 0.017 0.000 1.151 108 R CB 0.191 30.499 30.300 0.014 0.000 1.037 108 R HN 0.604 nan 8.270 nan 0.000 0.478 109 I N -2.373 118.212 120.570 0.025 0.000 2.647 109 I HA 0.466 4.636 4.170 0.000 0.000 0.295 109 I C -0.595 175.538 176.117 0.027 0.000 1.078 109 I CA -1.347 59.975 61.300 0.037 0.000 1.048 109 I CB 2.152 40.174 38.000 0.036 0.000 1.239 109 I HN 0.225 nan 8.210 nan 0.000 0.421 110 K N 3.467 123.885 120.400 0.030 0.000 2.397 110 K HA 0.115 4.435 4.320 0.000 0.000 0.265 110 K C -0.233 176.377 176.600 0.016 0.000 0.982 110 K CA -0.001 56.299 56.287 0.021 0.000 0.931 110 K CB 0.464 32.976 32.500 0.021 0.000 0.943 110 K HN 0.618 nan 8.250 nan 0.000 0.501 111 E N 0.782 120.989 120.200 0.011 0.000 2.314 111 E HA 0.208 4.558 4.350 0.000 0.000 0.262 111 E C 0.899 177.504 176.600 0.008 0.000 1.093 111 E CA -0.302 56.103 56.400 0.008 0.000 0.908 111 E CB 0.684 30.387 29.700 0.005 0.000 1.091 111 E HN 0.320 nan 8.360 nan 0.000 0.425 112 R N 0.625 121.129 120.500 0.006 0.000 2.210 112 R HA 0.178 4.518 4.340 0.000 0.000 0.203 112 R C -0.070 176.231 176.300 0.003 0.000 1.010 112 R CA 0.213 56.316 56.100 0.006 0.000 1.008 112 R CB -0.629 29.674 30.300 0.005 0.000 0.923 112 R HN 0.628 nan 8.270 nan 0.000 0.469 113 L N 1.509 122.733 121.223 0.002 0.000 3.642 113 L HA -0.269 4.071 4.340 0.000 0.000 0.613 113 L C -1.393 175.477 176.870 -0.000 0.000 1.064 113 L CA 0.242 55.083 54.840 0.001 0.000 1.039 113 L CB -1.680 40.380 42.059 0.001 0.000 1.226 113 L HN 0.400 nan 8.230 nan 0.000 0.764 114 N N 0.000 118.699 118.700 -0.001 0.000 1.763 114 N HA 0.000 4.740 4.740 0.000 0.000 0.220 114 N CA 0.000 53.048 53.050 -0.002 0.000 0.885 114 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667