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 3hi2_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKCPVCHQGE MVSGIKDIPY XXXXXXTVLK GIHGLYCVHC EESIMNKEES DATA SEQUENCE DAFMAQVKAF RASVN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 K N 0.595 121.009 120.400 0.022 0.000 2.154 2 K HA 0.643 4.962 4.320 -0.001 0.000 0.264 2 K C -0.187 176.429 176.600 0.026 0.000 1.008 2 K CA -0.107 56.200 56.287 0.033 0.000 0.937 2 K CB 1.074 33.608 32.500 0.057 0.000 1.002 2 K HN 0.912 nan 8.250 nan 0.000 0.469 3 C N 4.072 123.380 119.300 0.013 0.000 2.634 3 C HA 0.252 4.711 4.460 -0.001 0.000 0.418 3 C C -1.013 173.928 174.990 -0.081 0.000 1.373 3 C CA -1.171 57.831 59.018 -0.027 0.000 1.756 3 C CB 0.005 27.732 27.740 -0.022 0.000 2.589 3 C HN 0.815 nan 8.230 nan 0.000 0.602 4 P HA -0.079 nan 4.420 nan 0.000 0.220 4 P C 1.342 178.429 177.300 -0.355 0.000 1.148 4 P CA 1.169 64.192 63.100 -0.128 0.000 0.803 4 P CB 0.068 31.731 31.700 -0.062 0.000 0.782 5 V N -0.275 119.460 119.914 -0.298 0.000 2.436 5 V HA -0.113 4.006 4.120 -0.001 0.000 0.240 5 V C 2.531 178.408 176.094 -0.360 0.000 1.040 5 V CA 1.921 64.054 62.300 -0.278 0.000 1.052 5 V CB -1.146 30.604 31.823 -0.121 0.000 0.707 5 V HN 0.241 nan 8.190 nan 0.000 0.469 6 C N -1.644 117.520 119.300 -0.227 0.000 2.673 6 C HA 0.251 4.710 4.460 -0.001 0.000 0.264 6 C C 1.463 176.441 174.990 -0.020 0.000 1.304 6 C CA -0.059 58.916 59.018 -0.071 0.000 1.727 6 C CB -1.144 26.659 27.740 0.105 0.000 1.932 6 C HN 0.733 nan 8.230 nan 0.000 0.563 7 H N 0.163 119.253 119.070 0.034 0.000 3.366 7 H HA -0.162 4.394 4.556 -0.001 0.000 0.233 7 H C 1.149 176.473 175.328 -0.006 0.000 1.102 7 H CA 1.778 57.833 56.048 0.011 0.000 1.184 7 H CB -1.495 28.271 29.762 0.007 0.000 1.216 7 H HN 0.641 nan 8.280 nan 0.000 0.317 8 Q N -0.081 119.757 119.800 0.062 0.000 2.606 8 Q HA 0.232 4.572 4.340 -0.001 0.000 0.215 8 Q C 1.656 177.636 176.000 -0.034 0.000 0.908 8 Q CA 1.020 56.803 55.803 -0.033 0.000 0.908 8 Q CB 0.149 28.765 28.738 -0.203 0.000 1.120 8 Q HN 0.378 nan 8.270 nan 0.000 0.628 9 G N 1.555 110.362 108.800 0.011 0.000 2.467 9 G HA2 0.225 4.184 3.960 -0.001 0.000 0.257 9 G HA3 0.225 4.184 3.960 -0.001 0.000 0.257 9 G C -0.536 174.384 174.900 0.032 0.000 1.227 9 G CA -0.183 44.941 45.100 0.040 0.000 0.835 9 G HN 0.007 nan 8.290 nan 0.000 0.556 10 E N 0.699 120.915 120.200 0.026 0.000 2.390 10 E HA 0.238 4.587 4.350 -0.001 0.000 0.261 10 E C 0.486 177.103 176.600 0.029 0.000 1.076 10 E CA -0.226 56.187 56.400 0.022 0.000 0.905 10 E CB 0.499 30.209 29.700 0.017 0.000 0.984 10 E HN 0.201 nan 8.360 nan 0.000 0.427 11 M N 2.885 122.496 119.600 0.018 0.000 2.233 11 M HA 0.336 4.815 4.480 -0.001 0.000 0.355 11 M C -0.911 175.401 176.300 0.021 0.000 1.191 11 M CA -0.764 54.545 55.300 0.014 0.000 1.101 11 M CB 1.060 33.650 32.600 -0.016 0.000 1.592 11 M HN 0.196 nan 8.290 nan 0.000 0.461 12 V N 1.922 121.862 119.914 0.043 0.000 2.638 12 V HA 0.328 4.447 4.120 -0.001 0.000 0.306 12 V C 0.113 176.248 176.094 0.069 0.000 1.052 12 V CA -0.877 61.451 62.300 0.047 0.000 0.885 12 V CB 2.198 34.051 31.823 0.050 0.000 0.999 12 V HN 0.965 nan 8.190 nan 0.000 0.424 13 S N 2.564 118.290 115.700 0.045 0.000 2.563 13 S HA 0.614 5.083 4.470 -0.001 0.000 0.284 13 S C 0.525 175.180 174.600 0.091 0.000 1.331 13 S CA 0.509 58.740 58.200 0.052 0.000 1.047 13 S CB 0.909 64.128 63.200 0.030 0.000 0.859 13 S HN 1.397 nan 8.310 nan 0.000 0.514 14 G N 0.657 109.535 108.800 0.131 0.000 2.322 14 G HA2 0.441 4.400 3.960 -0.001 0.000 0.295 14 G HA3 0.441 4.400 3.960 -0.001 0.000 0.295 14 G C -2.122 172.812 174.900 0.057 0.000 1.369 14 G CA -0.825 44.326 45.100 0.085 0.000 0.821 14 G HN 0.481 nan 8.290 nan 0.000 0.536 15 I N 0.722 121.222 120.570 -0.117 0.000 2.439 15 I HA 0.508 4.678 4.170 -0.001 0.000 0.283 15 I C -0.325 175.672 176.117 -0.200 0.000 1.023 15 I CA -1.361 59.820 61.300 -0.199 0.000 1.100 15 I CB 0.838 38.651 38.000 -0.311 0.000 1.238 15 I HN 0.297 nan 8.210 nan 0.000 0.445 16 K N 2.731 122.996 120.400 -0.224 0.000 2.371 16 K HA 0.475 4.794 4.320 -0.001 0.000 0.251 16 K C -1.040 175.490 176.600 -0.117 0.000 0.934 16 K CA -0.906 55.202 56.287 -0.299 0.000 0.798 16 K CB 2.709 34.777 32.500 -0.720 0.000 1.204 16 K HN 0.451 nan 8.250 nan 0.000 0.427 17 D N 1.465 121.809 120.400 -0.093 0.000 2.317 17 D HA 0.291 4.930 4.640 -0.001 0.000 0.252 17 D C -0.138 176.151 176.300 -0.019 0.000 1.174 17 D CA -0.020 53.960 54.000 -0.034 0.000 0.866 17 D CB 0.353 41.131 40.800 -0.037 0.000 1.127 17 D HN 0.359 nan 8.370 nan 0.000 0.467 18 I N 4.486 125.081 120.570 0.041 0.000 2.354 18 I HA 0.236 4.406 4.170 -0.001 0.000 0.286 18 I C -2.183 173.990 176.117 0.093 0.000 1.007 18 I CA -2.195 59.158 61.300 0.089 0.000 1.167 18 I CB 1.501 39.622 38.000 0.201 0.000 1.320 18 I HN -0.014 nan 8.210 nan 0.000 0.458 19 P HA 0.067 nan 4.420 nan 0.000 0.266 19 P C -1.241 176.145 177.300 0.143 0.000 1.195 19 P CA 0.394 63.528 63.100 0.057 0.000 0.768 19 P CB 0.486 32.201 31.700 0.024 0.000 0.838 28 V N 2.320 122.109 119.914 -0.208 0.000 2.623 28 V HA 0.535 4.654 4.120 -0.001 0.000 0.304 28 V C -0.606 175.424 176.094 -0.108 0.000 1.054 28 V CA -0.766 61.471 62.300 -0.105 0.000 0.882 28 V CB 1.691 33.477 31.823 -0.062 0.000 1.002 28 V HN 0.721 nan 8.190 nan 0.000 0.424 29 L N 4.807 125.993 121.223 -0.061 0.000 2.260 29 L HA 0.600 4.939 4.340 -0.001 0.000 0.289 29 L C 0.612 177.489 176.870 0.012 0.000 1.057 29 L CA -0.088 54.724 54.840 -0.045 0.000 0.811 29 L CB 0.742 42.778 42.059 -0.039 0.000 1.184 29 L HN 0.782 nan 8.230 nan 0.000 0.429 30 K N 1.586 121.990 120.400 0.006 0.000 2.098 30 K HA 0.623 4.942 4.320 -0.001 0.000 0.261 30 K C 0.947 177.583 176.600 0.060 0.000 0.987 30 K CA -0.135 56.165 56.287 0.022 0.000 0.916 30 K CB 1.198 33.702 32.500 0.006 0.000 1.039 30 K HN 0.901 nan 8.250 nan 0.000 0.455 31 G N 0.731 109.568 108.800 0.061 0.000 2.273 31 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.280 31 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.280 31 G C -0.056 174.974 174.900 0.217 0.000 1.047 31 G CA 0.131 45.297 45.100 0.110 0.000 0.869 31 G HN 0.660 nan 8.290 nan 0.000 0.502 32 I N 1.297 121.986 120.570 0.198 0.000 2.337 32 I HA 0.283 4.452 4.170 -0.001 0.000 0.291 32 I C 0.665 176.980 176.117 0.330 0.000 1.046 32 I CA -1.341 60.137 61.300 0.296 0.000 1.324 32 I CB 0.089 38.272 38.000 0.306 0.000 1.409 32 I HN 0.087 nan 8.210 nan 0.000 0.494 33 H N 4.266 123.421 119.070 0.142 0.000 2.646 33 H HA 0.702 5.258 4.556 -0.001 0.000 0.325 33 H C 0.737 176.084 175.328 0.031 0.000 1.075 33 H CA -0.058 56.062 56.048 0.121 0.000 1.421 33 H CB 1.174 30.973 29.762 0.062 0.000 1.461 33 H HN 0.858 nan 8.280 nan 0.000 0.525 34 G N 1.160 109.988 108.800 0.046 0.000 2.430 34 G HA2 0.286 4.245 3.960 -0.001 0.000 0.300 34 G HA3 0.286 4.245 3.960 -0.001 0.000 0.300 34 G C -1.624 173.064 174.900 -0.354 0.000 1.330 34 G CA -0.996 43.931 45.100 -0.289 0.000 0.813 34 G HN 0.528 nan 8.290 nan 0.000 0.487 35 L N 1.069 122.055 121.223 -0.394 0.000 2.261 35 L HA 0.436 4.775 4.340 -0.001 0.000 0.289 35 L C -0.946 175.686 176.870 -0.396 0.000 1.059 35 L CA -0.626 54.059 54.840 -0.258 0.000 0.816 35 L CB 0.590 42.560 42.059 -0.148 0.000 1.191 35 L HN 0.457 nan 8.230 nan 0.000 0.431 36 Y N 2.150 122.430 120.300 -0.035 0.000 2.328 36 Y HA 0.190 4.739 4.550 -0.002 0.000 0.337 36 Y C 0.565 176.452 175.900 -0.022 0.000 1.008 36 Y CA -0.324 57.755 58.100 -0.036 0.000 1.129 36 Y CB 1.453 39.889 38.460 -0.039 0.000 1.185 36 Y HN 0.513 nan 8.280 nan 0.000 0.476 37 C N 4.626 123.991 119.300 0.108 0.000 2.642 37 C HA 0.132 4.591 4.460 -0.001 0.000 0.420 37 C C 1.838 176.889 174.990 0.102 0.000 1.349 37 C CA -0.127 58.940 59.018 0.082 0.000 1.821 37 C CB -0.784 26.991 27.740 0.058 0.000 2.637 37 C HN 0.884 nan 8.230 nan 0.000 0.605 38 V N 2.740 122.710 119.914 0.093 0.000 3.461 38 V HA 0.052 4.171 4.120 -0.001 0.000 0.267 38 V C 1.543 177.708 176.094 0.117 0.000 1.186 38 V CA 2.028 64.380 62.300 0.086 0.000 1.154 38 V CB -1.196 30.668 31.823 0.069 0.000 0.802 38 V HN 1.033 nan 8.190 nan 0.000 0.474 39 H N -0.009 119.069 119.070 0.014 0.000 2.695 39 H HA 0.372 4.927 4.556 -0.001 0.000 0.267 39 H C 1.022 176.353 175.328 0.005 0.000 0.973 39 H CA 0.501 56.553 56.048 0.007 0.000 1.223 39 H CB 0.844 30.610 29.762 0.007 0.000 1.442 39 H HN 0.744 nan 8.280 nan 0.000 0.478 40 C N -0.985 118.293 119.300 -0.036 0.000 2.967 40 C HA 0.535 4.994 4.460 -0.001 0.000 0.372 40 C C 1.078 176.057 174.990 -0.018 0.000 1.455 40 C CA -0.638 58.328 59.018 -0.086 0.000 1.638 40 C CB 1.669 29.378 27.740 -0.052 0.000 2.096 40 C HN 0.488 nan 8.230 nan 0.000 0.466 41 E N 0.168 120.360 120.200 -0.013 0.000 2.465 41 E HA 0.119 4.469 4.350 -0.001 0.000 0.191 41 E C -0.032 176.601 176.600 0.056 0.000 1.053 41 E CA 0.076 56.492 56.400 0.027 0.000 0.869 41 E CB 0.149 29.856 29.700 0.013 0.000 0.977 41 E HN 0.641 nan 8.360 nan 0.000 0.483 42 E N 1.264 121.477 120.200 0.023 0.000 2.404 42 E HA 0.081 4.430 4.350 -0.001 0.000 0.261 42 E C -0.566 176.021 176.600 -0.022 0.000 1.074 42 E CA -0.138 56.257 56.400 -0.009 0.000 0.917 42 E CB 0.698 30.376 29.700 -0.037 0.000 0.965 42 E HN 0.042 nan 8.360 nan 0.000 0.433 43 S N 2.597 118.222 115.700 -0.124 0.000 2.595 43 S HA 0.647 5.116 4.470 -0.001 0.000 0.281 43 S C -0.557 173.889 174.600 -0.256 0.000 1.117 43 S CA -0.971 57.050 58.200 -0.299 0.000 0.873 43 S CB 0.775 63.594 63.200 -0.636 0.000 1.108 43 S HN 0.440 nan 8.310 nan 0.000 0.477 44 I N 1.639 122.047 120.570 -0.270 0.000 2.404 44 I HA 0.479 4.648 4.170 -0.001 0.000 0.293 44 I C -0.465 175.523 176.117 -0.215 0.000 0.992 44 I CA -0.624 60.560 61.300 -0.192 0.000 1.149 44 I CB 1.766 39.689 38.000 -0.128 0.000 1.315 44 I HN 0.541 nan 8.210 nan 0.000 0.446 45 M N 5.321 124.823 119.600 -0.164 0.000 2.530 45 M HA 0.352 4.831 4.480 -0.001 0.000 0.307 45 M C -0.653 175.602 176.300 -0.074 0.000 1.161 45 M CA -0.864 54.356 55.300 -0.133 0.000 0.903 45 M CB 2.359 34.869 32.600 -0.150 0.000 1.711 45 M HN 0.593 nan 8.290 nan 0.000 0.451 46 N N 1.608 120.278 118.700 -0.050 0.000 2.418 46 N HA 0.243 4.982 4.740 -0.001 0.000 0.283 46 N C 0.478 175.979 175.510 -0.016 0.000 1.267 46 N CA -0.503 52.530 53.050 -0.028 0.000 0.975 46 N CB 0.412 38.887 38.487 -0.020 0.000 1.167 46 N HN 0.468 nan 8.380 nan 0.000 0.581 47 K N 0.112 120.507 120.400 -0.009 0.000 2.000 47 K HA -0.266 4.053 4.320 -0.001 0.000 0.218 47 K C 1.450 178.053 176.600 0.003 0.000 1.053 47 K CA 1.851 58.138 56.287 -0.001 0.000 0.946 47 K CB -0.575 31.924 32.500 -0.002 0.000 0.723 47 K HN 0.787 nan 8.250 nan 0.000 0.446 48 E N 0.348 120.545 120.200 -0.004 0.000 2.049 48 E HA -0.222 4.127 4.350 -0.001 0.000 0.198 48 E C 1.953 178.554 176.600 0.001 0.000 1.007 48 E CA 1.762 58.157 56.400 -0.008 0.000 0.809 48 E CB 0.004 29.690 29.700 -0.022 0.000 0.749 48 E HN 0.411 nan 8.360 nan 0.000 0.450 49 E N -0.006 120.196 120.200 0.003 0.000 2.058 49 E HA -0.173 4.176 4.350 -0.001 0.000 0.194 49 E C 2.273 178.910 176.600 0.062 0.000 0.997 49 E CA 1.454 57.870 56.400 0.026 0.000 0.801 49 E CB -0.069 29.637 29.700 0.011 0.000 0.746 49 E HN 0.120 nan 8.360 nan 0.000 0.450 50 S N 1.247 116.972 115.700 0.041 0.000 2.359 50 S HA -0.200 4.269 4.470 -0.001 0.000 0.224 50 S C 1.518 176.202 174.600 0.139 0.000 1.035 50 S CA 1.516 59.767 58.200 0.086 0.000 1.018 50 S CB -0.396 62.831 63.200 0.044 0.000 0.876 50 S HN 0.250 nan 8.310 nan 0.000 0.448 51 D N 1.861 122.306 120.400 0.075 0.000 2.104 51 D HA -0.067 4.572 4.640 -0.001 0.000 0.194 51 D C 2.200 178.531 176.300 0.051 0.000 0.994 51 D CA 1.400 55.432 54.000 0.053 0.000 0.830 51 D CB -0.654 40.160 40.800 0.023 0.000 0.959 51 D HN 0.401 nan 8.370 nan 0.000 0.452 52 A N 0.298 123.153 122.820 0.059 0.000 1.940 52 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 52 A C 2.117 179.749 177.584 0.080 0.000 1.176 52 A CA 1.245 53.312 52.037 0.050 0.000 0.631 52 A CB -0.944 18.081 19.000 0.043 0.000 0.814 52 A HN 0.279 nan 8.150 nan 0.000 0.446 53 F N -0.128 119.814 119.950 -0.014 0.000 2.113 53 F HA -0.125 4.401 4.527 -0.001 0.000 0.297 53 F C 2.178 177.949 175.800 -0.047 0.000 1.103 53 F CA 1.850 59.838 58.000 -0.021 0.000 1.248 53 F CB -0.196 38.800 39.000 -0.007 0.000 0.999 53 F HN 0.083 nan 8.300 nan 0.000 0.475 54 M N 0.603 120.137 119.600 -0.111 0.000 2.229 54 M HA -0.062 4.417 4.480 -0.001 0.000 0.264 54 M C 2.515 178.697 176.300 -0.197 0.000 1.063 54 M CA 1.376 56.545 55.300 -0.217 0.000 1.114 54 M CB -2.025 30.559 32.600 -0.027 0.000 1.387 54 M HN 0.343 nan 8.290 nan 0.000 0.420 55 A N 0.278 123.029 122.820 -0.114 0.000 1.892 55 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 55 A C 2.139 179.650 177.584 -0.123 0.000 1.188 55 A CA 1.798 53.782 52.037 -0.089 0.000 0.631 55 A CB -0.761 18.211 19.000 -0.047 0.000 0.822 55 A HN 0.618 nan 8.150 nan 0.000 0.447 56 Q N -0.710 118.989 119.800 -0.168 0.000 2.079 56 Q HA -0.097 4.243 4.340 -0.001 0.000 0.200 56 Q C 2.156 178.004 176.000 -0.254 0.000 0.974 56 Q CA 1.521 57.217 55.803 -0.177 0.000 0.840 56 Q CB -0.372 28.267 28.738 -0.166 0.000 0.898 56 Q HN 0.492 nan 8.270 nan 0.000 0.430 57 V N 1.364 121.001 119.914 -0.463 0.000 2.407 57 V HA -0.225 3.894 4.120 -0.001 0.000 0.248 57 V C 2.099 178.060 176.094 -0.222 0.000 1.055 57 V CA 1.540 63.510 62.300 -0.548 0.000 1.049 57 V CB -0.320 31.034 31.823 -0.783 0.000 0.662 57 V HN 0.246 nan 8.190 nan 0.000 0.455 58 K N -0.047 120.257 120.400 -0.160 0.000 2.186 58 K HA 0.148 4.467 4.320 -0.001 0.000 0.202 58 K C 2.275 178.853 176.600 -0.037 0.000 1.052 58 K CA 1.208 57.450 56.287 -0.075 0.000 0.965 58 K CB -0.627 31.832 32.500 -0.068 0.000 0.746 58 K HN 0.428 nan 8.250 nan 0.000 0.457 59 A N 1.527 124.330 122.820 -0.029 0.000 1.859 59 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 59 A C 2.121 179.743 177.584 0.064 0.000 1.198 59 A CA 1.650 53.692 52.037 0.009 0.000 0.629 59 A CB -0.939 18.066 19.000 0.008 0.000 0.830 59 A HN 0.268 nan 8.150 nan 0.000 0.446 60 F N 0.721 120.630 119.950 -0.070 0.000 2.025 60 F HA -0.224 4.303 4.527 -0.000 0.000 0.297 60 F C 2.436 178.244 175.800 0.013 0.000 1.132 60 F CA 2.178 60.165 58.000 -0.022 0.000 1.191 60 F CB -0.674 38.318 39.000 -0.013 0.000 0.963 60 F HN 0.160 nan 8.300 nan 0.000 0.481 61 R N 0.128 120.560 120.500 -0.112 0.000 2.134 61 R HA -0.262 4.077 4.340 -0.001 0.000 0.248 61 R C 2.390 178.578 176.300 -0.187 0.000 1.143 61 R CA 1.814 57.804 56.100 -0.184 0.000 0.957 61 R CB -1.120 29.166 30.300 -0.024 0.000 0.867 61 R HN 0.458 nan 8.270 nan 0.000 0.441 62 A N 0.020 122.774 122.820 -0.110 0.000 1.972 62 A HA -0.184 4.135 4.320 -0.001 0.000 0.219 62 A C 2.154 179.677 177.584 -0.102 0.000 1.169 62 A CA 1.832 53.819 52.037 -0.083 0.000 0.635 62 A CB -0.543 18.429 19.000 -0.047 0.000 0.810 62 A HN 0.374 nan 8.150 nan 0.000 0.446 63 S N -0.799 114.826 115.700 -0.125 0.000 2.402 63 S HA -0.085 4.384 4.470 -0.001 0.000 0.229 63 S C 1.800 176.284 174.600 -0.193 0.000 1.021 63 S CA 1.519 59.648 58.200 -0.119 0.000 0.974 63 S CB -0.336 62.836 63.200 -0.047 0.000 0.800 63 S HN 0.264 nan 8.310 nan 0.000 0.484 64 V N 2.171 121.872 119.914 -0.355 0.000 2.488 64 V HA 0.029 4.149 4.120 -0.001 0.000 0.246 64 V C 1.169 177.154 176.094 -0.180 0.000 1.046 64 V CA 0.761 62.861 62.300 -0.334 0.000 1.053 64 V CB -0.708 30.795 31.823 -0.534 0.000 0.679 64 V HN 0.464 nan 8.190 nan 0.000 0.458 65 N N 0.000 118.608 118.700 -0.153 0.000 0.000 65 N HA 0.000 4.739 4.740 -0.001 0.000 0.000 65 N CA 0.000 52.995 53.050 -0.092 0.000 0.000 65 N CB 0.000 38.442 38.487 -0.075 0.000 0.000 65 N HN 0.000 nan 8.380 nan 0.000 0.000