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 3mce_1_D DATA FIRST_RESID 77 DATA SEQUENCE SPEFSKLGLR QVTGVTRVTI RKSKNILFVI TKPDVYKSPA SDTYIVFGEA DATA SEQUENCE KIEDLSQ 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 77 S HA 0.000 nan 4.470 nan 0.000 0.327 77 S C 0.000 174.632 174.600 0.054 0.000 1.055 77 S CA 0.000 58.217 58.200 0.028 0.000 1.107 77 S CB 0.000 63.216 63.200 0.027 0.000 0.593 78 P HA 0.100 nan 4.420 nan 0.000 0.217 78 P C 1.107 178.425 177.300 0.031 0.000 1.154 78 P CA 1.026 64.143 63.100 0.029 0.000 0.841 78 P CB 0.137 31.847 31.700 0.017 0.000 0.788 79 E N -1.853 118.374 120.200 0.044 0.000 2.299 79 E HA -0.042 4.308 4.350 -0.001 0.000 0.193 79 E C 1.456 178.098 176.600 0.069 0.000 0.998 79 E CA 0.240 56.665 56.400 0.042 0.000 0.851 79 E CB -0.424 29.302 29.700 0.043 0.000 0.795 79 E HN 0.157 nan 8.360 nan 0.000 0.492 80 F N 0.636 120.547 119.950 -0.065 0.000 2.512 80 F HA -0.040 4.486 4.527 -0.000 0.000 0.296 80 F C 1.873 177.620 175.800 -0.090 0.000 1.110 80 F CA 0.950 58.893 58.000 -0.096 0.000 1.446 80 F CB 0.266 39.166 39.000 -0.167 0.000 1.092 80 F HN -0.100 nan 8.300 nan 0.000 0.554 81 S N -1.444 114.202 115.700 -0.091 0.000 2.503 81 S HA 0.034 4.503 4.470 -0.001 0.000 0.217 81 S C 1.712 176.243 174.600 -0.114 0.000 0.999 81 S CA -0.067 58.060 58.200 -0.121 0.000 0.914 81 S CB -0.148 63.049 63.200 -0.005 0.000 0.782 81 S HN 0.249 nan 8.310 nan 0.000 0.520 82 K N 1.340 121.687 120.400 -0.088 0.000 2.283 82 K HA 0.134 4.453 4.320 -0.001 0.000 0.202 82 K C 1.739 178.277 176.600 -0.104 0.000 1.048 82 K CA 0.575 56.820 56.287 -0.070 0.000 0.948 82 K CB -0.154 32.323 32.500 -0.039 0.000 0.742 82 K HN 0.311 nan 8.250 nan 0.000 0.458 83 L N -0.741 120.376 121.223 -0.177 0.000 2.591 83 L HA 0.158 4.497 4.340 -0.001 0.000 0.228 83 L C 0.563 177.315 176.870 -0.197 0.000 1.133 83 L CA 1.538 56.262 54.840 -0.193 0.000 0.880 83 L CB -0.920 40.984 42.059 -0.257 0.000 1.033 83 L HN 0.363 nan 8.230 nan 0.000 0.450 84 G N 0.981 109.668 108.800 -0.188 0.000 2.176 84 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.252 84 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.252 84 G C -0.049 174.776 174.900 -0.125 0.000 1.024 84 G CA 0.433 45.455 45.100 -0.129 0.000 0.755 84 G HN 0.301 nan 8.290 nan 0.000 0.507 85 L N -0.795 120.312 121.223 -0.193 0.000 2.416 85 L HA 0.859 5.199 4.340 -0.001 0.000 0.262 85 L C 0.639 177.540 176.870 0.051 0.000 1.093 85 L CA -0.702 54.087 54.840 -0.084 0.000 0.801 85 L CB 1.342 43.323 42.059 -0.131 0.000 1.191 85 L HN 0.160 nan 8.230 nan 0.000 0.459 86 R N 0.454 121.045 120.500 0.153 0.000 2.673 86 R HA 0.312 4.652 4.340 -0.001 0.000 0.281 86 R C -0.820 175.610 176.300 0.217 0.000 0.991 86 R CA -1.072 55.160 56.100 0.219 0.000 0.896 86 R CB 1.337 31.699 30.300 0.103 0.000 1.201 86 R HN 0.582 nan 8.270 nan 0.000 0.457 87 Q N 1.298 121.195 119.800 0.161 0.000 2.283 87 Q HA 0.074 4.414 4.340 -0.001 0.000 0.301 87 Q C -0.685 175.264 176.000 -0.084 0.000 1.063 87 Q CA 0.346 56.037 55.803 -0.186 0.000 0.952 87 Q CB 0.574 29.193 28.738 -0.200 0.000 1.166 87 Q HN 0.348 nan 8.270 nan 0.000 0.381 88 V N 5.293 125.145 119.914 -0.103 0.000 2.427 88 V HA 0.096 4.216 4.120 -0.001 0.000 0.268 88 V C 0.315 176.383 176.094 -0.043 0.000 1.046 88 V CA -0.342 61.944 62.300 -0.023 0.000 0.970 88 V CB 0.983 32.828 31.823 0.038 0.000 1.001 88 V HN 0.864 nan 8.190 nan 0.000 0.476 89 T N 4.453 118.995 114.554 -0.019 0.000 2.888 89 T HA 0.336 4.685 4.350 -0.001 0.000 0.301 89 T C 1.165 175.856 174.700 -0.014 0.000 1.001 89 T CA 0.932 63.022 62.100 -0.018 0.000 1.147 89 T CB 0.629 69.494 68.868 -0.005 0.000 0.931 89 T HN 1.382 nan 8.240 nan 0.000 0.541 90 G N 2.731 111.521 108.800 -0.017 0.000 2.356 90 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.296 90 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.296 90 G C 0.260 175.154 174.900 -0.010 0.000 1.022 90 G CA 0.384 45.477 45.100 -0.011 0.000 0.961 90 G HN 0.950 nan 8.290 nan 0.000 0.510 91 V N 0.223 120.129 119.914 -0.014 0.000 2.614 91 V HA 0.711 4.830 4.120 -0.001 0.000 0.291 91 V C 1.324 177.415 176.094 -0.006 0.000 1.049 91 V CA 1.273 63.567 62.300 -0.010 0.000 1.038 91 V CB 1.383 33.199 31.823 -0.012 0.000 0.980 91 V HN 0.928 nan 8.190 nan 0.000 0.481 92 T N 3.489 118.041 114.554 -0.004 0.000 2.978 92 T HA 0.338 4.687 4.350 -0.001 0.000 0.248 92 T C 0.641 175.342 174.700 0.002 0.000 1.018 92 T CA 0.144 62.243 62.100 -0.000 0.000 1.026 92 T CB 0.037 68.904 68.868 -0.002 0.000 1.032 92 T HN 0.778 nan 8.240 nan 0.000 0.485 93 R N 0.248 120.748 120.500 -0.001 0.000 2.579 93 R HA 0.589 4.928 4.340 -0.001 0.000 0.260 93 R C -2.541 173.756 176.300 -0.004 0.000 1.103 93 R CA -0.524 55.577 56.100 0.002 0.000 0.942 93 R CB 2.043 32.343 30.300 0.001 0.000 1.251 93 R HN 0.090 nan 8.270 nan 0.000 0.450 94 V N 2.705 122.621 119.914 0.004 0.000 2.604 94 V HA 0.619 4.738 4.120 -0.001 0.000 0.305 94 V C -0.393 175.709 176.094 0.013 0.000 1.043 94 V CA -0.585 61.712 62.300 -0.004 0.000 0.888 94 V CB 2.034 33.852 31.823 -0.007 0.000 0.995 94 V HN 0.942 nan 8.190 nan 0.000 0.429 95 T N 2.097 116.655 114.554 0.006 0.000 2.893 95 T HA 0.844 5.193 4.350 -0.001 0.000 0.291 95 T C -0.875 173.845 174.700 0.034 0.000 1.028 95 T CA -0.608 61.509 62.100 0.029 0.000 0.995 95 T CB 1.881 70.761 68.868 0.020 0.000 1.051 95 T HN 0.384 nan 8.240 nan 0.000 0.470 96 I N 1.600 122.219 120.570 0.082 0.000 2.468 96 I HA 0.466 4.636 4.170 -0.001 0.000 0.285 96 I C -0.088 176.109 176.117 0.133 0.000 1.039 96 I CA -0.831 60.521 61.300 0.088 0.000 1.074 96 I CB 2.199 40.247 38.000 0.080 0.000 1.228 96 I HN 0.513 nan 8.210 nan 0.000 0.436 97 R N 6.437 126.985 120.500 0.080 0.000 2.393 97 R HA 0.557 4.896 4.340 -0.001 0.000 0.310 97 R C -1.093 175.251 176.300 0.074 0.000 0.968 97 R CA -0.661 55.483 56.100 0.073 0.000 0.867 97 R CB 1.277 31.599 30.300 0.036 0.000 1.124 97 R HN 0.528 nan 8.270 nan 0.000 0.450 98 K N 1.953 122.405 120.400 0.088 0.000 2.371 98 K HA 0.214 4.534 4.320 -0.001 0.000 0.251 98 K C 0.687 177.315 176.600 0.047 0.000 0.934 98 K CA -0.723 55.606 56.287 0.070 0.000 0.798 98 K CB 2.115 34.675 32.500 0.101 0.000 1.204 98 K HN 0.643 nan 8.250 nan 0.000 0.427 99 S N 1.314 117.033 115.700 0.032 0.000 2.420 99 S HA -0.208 4.262 4.470 -0.001 0.000 0.237 99 S C 1.035 175.645 174.600 0.017 0.000 1.023 99 S CA 1.150 59.363 58.200 0.021 0.000 0.991 99 S CB -0.459 62.750 63.200 0.016 0.000 0.792 99 S HN 0.548 nan 8.310 nan 0.000 0.488 100 K N 2.148 122.561 120.400 0.021 0.000 2.633 100 K HA 0.107 4.427 4.320 -0.001 0.000 0.193 100 K C 0.558 177.162 176.600 0.007 0.000 1.033 100 K CA 0.412 56.708 56.287 0.014 0.000 0.980 100 K CB -0.843 31.668 32.500 0.019 0.000 0.800 100 K HN 0.369 nan 8.250 nan 0.000 0.493 101 N N 0.860 119.565 118.700 0.008 0.000 2.753 101 N HA -0.154 4.585 4.740 -0.001 0.000 0.252 101 N C -1.397 174.106 175.510 -0.012 0.000 1.071 101 N CA 0.460 53.509 53.050 -0.002 0.000 0.690 101 N CB -0.923 37.561 38.487 -0.006 0.000 0.906 101 N HN 0.154 nan 8.380 nan 0.000 0.552 102 I N 1.057 121.625 120.570 -0.004 0.000 2.533 102 I HA 0.464 4.634 4.170 -0.001 0.000 0.290 102 I C -0.195 175.907 176.117 -0.024 0.000 1.056 102 I CA -0.799 60.479 61.300 -0.036 0.000 1.057 102 I CB 1.686 39.679 38.000 -0.012 0.000 1.240 102 I HN 0.175 nan 8.210 nan 0.000 0.423 103 L N 6.606 127.763 121.223 -0.110 0.000 2.372 103 L HA 0.564 4.903 4.340 -0.001 0.000 0.274 103 L C -1.285 175.494 176.870 -0.153 0.000 0.988 103 L CA -0.110 54.698 54.840 -0.054 0.000 0.833 103 L CB 1.412 43.447 42.059 -0.040 0.000 1.236 103 L HN 0.214 nan 8.230 nan 0.000 0.410 104 F N 4.483 124.428 119.950 -0.008 0.000 2.404 104 F HA 0.544 5.070 4.527 -0.001 0.000 0.345 104 F C 0.218 176.013 175.800 -0.008 0.000 1.110 104 F CA -0.290 57.706 58.000 -0.007 0.000 1.130 104 F CB 1.588 40.584 39.000 -0.008 0.000 1.129 104 F HN 0.089 nan 8.300 nan 0.000 0.500 105 V N 6.027 126.007 119.914 0.110 0.000 2.380 105 V HA 0.372 4.491 4.120 -0.001 0.000 0.286 105 V C -0.322 175.809 176.094 0.062 0.000 1.015 105 V CA -0.594 61.741 62.300 0.059 0.000 0.834 105 V CB 1.203 33.032 31.823 0.010 0.000 1.009 105 V HN 0.492 nan 8.190 nan 0.000 0.428 106 I N 4.277 124.882 120.570 0.058 0.000 2.339 106 I HA 0.573 4.743 4.170 -0.001 0.000 0.290 106 I C 0.240 176.379 176.117 0.036 0.000 0.994 106 I CA 0.175 61.507 61.300 0.053 0.000 1.191 106 I CB 1.892 39.925 38.000 0.055 0.000 1.343 106 I HN 0.453 nan 8.210 nan 0.000 0.458 107 T N 4.897 119.472 114.554 0.035 0.000 2.893 107 T HA 0.396 4.745 4.350 -0.001 0.000 0.293 107 T C 0.071 174.789 174.700 0.029 0.000 1.027 107 T CA -0.768 61.347 62.100 0.025 0.000 0.988 107 T CB 1.709 70.588 68.868 0.019 0.000 1.043 107 T HN 0.661 nan 8.240 nan 0.000 0.461 108 K N 0.812 121.227 120.400 0.025 0.000 3.434 108 K HA -0.085 4.235 4.320 -0.001 0.000 0.303 108 K C -2.507 174.116 176.600 0.039 0.000 1.351 108 K CA 0.257 56.560 56.287 0.027 0.000 0.900 108 K CB -0.935 31.580 32.500 0.026 0.000 1.385 108 K HN 0.428 nan 8.250 nan 0.000 0.477 109 P HA 0.181 nan 4.420 nan 0.000 0.281 109 P C -0.914 176.425 177.300 0.066 0.000 1.286 109 P CA 0.039 63.178 63.100 0.067 0.000 0.772 109 P CB 0.916 32.646 31.700 0.050 0.000 0.862 110 D N 2.054 122.524 120.400 0.118 0.000 2.339 110 D HA 0.190 4.829 4.640 -0.001 0.000 0.256 110 D C 0.054 176.460 176.300 0.176 0.000 1.214 110 D CA 0.126 54.194 54.000 0.113 0.000 0.877 110 D CB 0.675 41.594 40.800 0.198 0.000 1.111 110 D HN 0.113 nan 8.370 nan 0.000 0.478 111 V N 3.171 123.074 119.914 -0.017 0.000 2.815 111 V HA 0.693 4.813 4.120 -0.001 0.000 0.314 111 V C -1.636 174.361 176.094 -0.161 0.000 1.064 111 V CA -0.484 61.843 62.300 0.047 0.000 0.952 111 V CB 1.491 33.368 31.823 0.089 0.000 1.020 111 V HN 0.421 nan 8.190 nan 0.000 0.439 112 Y N 3.148 123.594 120.300 0.245 0.000 2.492 112 Y HA 0.660 5.210 4.550 -0.001 0.000 0.346 112 Y C -0.036 175.943 175.900 0.132 0.000 0.997 112 Y CA -0.636 57.598 58.100 0.224 0.000 1.025 112 Y CB 2.265 40.937 38.460 0.354 0.000 1.263 112 Y HN 0.714 nan 8.280 nan 0.000 0.454 113 K N 1.255 121.756 120.400 0.168 0.000 2.328 113 K HA 0.683 5.002 4.320 -0.001 0.000 0.246 113 K C -0.795 175.770 176.600 -0.057 0.000 0.955 113 K CA -0.735 55.512 56.287 -0.067 0.000 0.817 113 K CB 1.686 34.087 32.500 -0.165 0.000 1.208 113 K HN 0.726 nan 8.250 nan 0.000 0.432 114 S N 2.354 117.965 115.700 -0.148 0.000 2.489 114 S HA 0.348 4.817 4.470 -0.001 0.000 0.291 114 S C -2.117 172.420 174.600 -0.105 0.000 1.151 114 S CA -1.323 56.814 58.200 -0.104 0.000 1.082 114 S CB 1.545 64.684 63.200 -0.102 0.000 1.019 114 S HN 0.422 nan 8.310 nan 0.000 0.492 115 P HA -0.014 nan 4.420 nan 0.000 0.216 115 P C 1.293 178.561 177.300 -0.053 0.000 1.150 115 P CA 1.630 64.700 63.100 -0.050 0.000 0.837 115 P CB -0.015 31.664 31.700 -0.035 0.000 0.786 116 A N -1.504 121.282 122.820 -0.056 0.000 2.072 116 A HA 0.152 4.471 4.320 -0.001 0.000 0.216 116 A C 0.979 178.532 177.584 -0.051 0.000 1.156 116 A CA 0.850 52.859 52.037 -0.047 0.000 0.701 116 A CB -0.348 18.627 19.000 -0.043 0.000 0.816 116 A HN 0.299 nan 8.150 nan 0.000 0.458 117 S N -1.053 114.603 115.700 -0.075 0.000 2.651 117 S HA 0.451 4.921 4.470 -0.001 0.000 0.279 117 S C -1.465 173.063 174.600 -0.120 0.000 1.148 117 S CA -0.825 57.330 58.200 -0.074 0.000 0.837 117 S CB 1.093 64.255 63.200 -0.065 0.000 1.138 117 S HN 0.119 nan 8.310 nan 0.000 0.478 118 D N 2.216 122.565 120.400 -0.084 0.000 2.558 118 D HA 0.314 4.953 4.640 -0.001 0.000 0.221 118 D C -0.766 175.460 176.300 -0.124 0.000 1.143 118 D CA 0.408 54.346 54.000 -0.104 0.000 1.010 118 D CB 0.152 40.978 40.800 0.045 0.000 1.068 118 D HN 0.403 nan 8.370 nan 0.000 0.511 119 T N 1.868 116.239 114.554 -0.305 0.000 2.906 119 T HA 0.284 4.633 4.350 -0.001 0.000 0.302 119 T C -0.553 173.976 174.700 -0.285 0.000 1.002 119 T CA -0.509 61.484 62.100 -0.178 0.000 0.988 119 T CB 0.582 69.392 68.868 -0.098 0.000 0.972 119 T HN 0.025 nan 8.240 nan 0.000 0.447 120 Y N 2.094 122.409 120.300 0.026 0.000 2.409 120 Y HA 0.650 5.199 4.550 -0.001 0.000 0.339 120 Y C 0.310 176.232 175.900 0.037 0.000 1.033 120 Y CA -1.386 56.741 58.100 0.045 0.000 1.094 120 Y CB 1.337 39.813 38.460 0.027 0.000 1.210 120 Y HN 0.471 nan 8.280 nan 0.000 0.456 121 I N 3.947 124.653 120.570 0.228 0.000 2.382 121 I HA 0.321 4.491 4.170 -0.001 0.000 0.285 121 I C -1.147 174.988 176.117 0.030 0.000 1.007 121 I CA -0.873 60.481 61.300 0.091 0.000 1.142 121 I CB 1.202 39.282 38.000 0.134 0.000 1.289 121 I HN 0.258 nan 8.210 nan 0.000 0.453 122 V N 6.809 126.649 119.914 -0.123 0.000 2.350 122 V HA 0.352 4.472 4.120 -0.001 0.000 0.276 122 V C -0.389 175.552 176.094 -0.256 0.000 1.028 122 V CA -0.434 61.812 62.300 -0.091 0.000 0.860 122 V CB 0.701 32.500 31.823 -0.041 0.000 0.990 122 V HN 0.355 nan 8.190 nan 0.000 0.453 123 F N 3.435 123.436 119.950 0.085 0.000 2.404 123 F HA 0.834 5.361 4.527 0.001 0.000 0.354 123 F C 0.873 176.692 175.800 0.031 0.000 1.122 123 F CA -0.045 57.980 58.000 0.042 0.000 1.080 123 F CB 1.811 40.830 39.000 0.031 0.000 1.131 123 F HN 0.697 nan 8.300 nan 0.000 0.471 124 G N 2.380 111.281 108.800 0.169 0.000 2.561 124 G HA2 0.553 4.513 3.960 -0.001 0.000 0.310 124 G HA3 0.553 4.513 3.960 -0.001 0.000 0.310 124 G C -1.899 173.053 174.900 0.086 0.000 1.292 124 G CA -0.948 44.221 45.100 0.114 0.000 0.811 124 G HN 0.413 nan 8.290 nan 0.000 0.482 125 E N -0.439 119.803 120.200 0.070 0.000 2.199 125 E HA 0.623 4.972 4.350 -0.001 0.000 0.265 125 E C -0.299 176.342 176.600 0.067 0.000 0.882 125 E CA -0.757 55.681 56.400 0.063 0.000 0.759 125 E CB 2.303 32.032 29.700 0.049 0.000 1.148 125 E HN 0.721 nan 8.360 nan 0.000 0.412 126 A N 3.399 126.272 122.820 0.088 0.000 2.337 126 A HA 0.682 5.001 4.320 -0.001 0.000 0.331 126 A C -0.744 176.888 177.584 0.080 0.000 1.137 126 A CA -0.859 51.245 52.037 0.112 0.000 0.807 126 A CB 0.993 20.123 19.000 0.216 0.000 1.250 126 A HN 0.523 nan 8.150 nan 0.000 0.468 127 K N 1.177 121.599 120.400 0.037 0.000 2.426 127 K HA 0.616 4.935 4.320 -0.001 0.000 0.251 127 K C -1.539 175.001 176.600 -0.100 0.000 0.941 127 K CA -0.605 55.671 56.287 -0.018 0.000 0.808 127 K CB 2.086 34.577 32.500 -0.016 0.000 1.265 127 K HN 0.488 nan 8.250 nan 0.000 0.432 128 I N 1.247 121.714 120.570 -0.171 0.000 2.566 128 I HA 0.241 4.411 4.170 -0.001 0.000 0.303 128 I C 0.128 176.129 176.117 -0.193 0.000 0.983 128 I CA -0.169 60.945 61.300 -0.310 0.000 1.235 128 I CB 1.145 38.886 38.000 -0.432 0.000 1.386 128 I HN 0.498 nan 8.210 nan 0.000 0.494 129 E N 2.691 122.772 120.200 -0.198 0.000 2.343 129 E HA 0.390 4.739 4.350 -0.001 0.000 0.270 129 E C -1.621 174.913 176.600 -0.109 0.000 0.895 129 E CA -0.778 55.551 56.400 -0.119 0.000 0.767 129 E CB 2.454 32.103 29.700 -0.085 0.000 1.248 129 E HN 0.487 nan 8.360 nan 0.000 0.440 130 D N 2.033 122.389 120.400 -0.073 0.000 2.601 130 D HA 0.376 5.016 4.640 -0.001 0.000 0.230 130 D C -1.499 174.779 176.300 -0.038 0.000 1.106 130 D CA -0.560 53.407 54.000 -0.056 0.000 0.873 130 D CB 1.705 42.474 40.800 -0.052 0.000 1.515 130 D HN 0.299 nan 8.370 nan 0.000 0.468 131 L N 2.298 123.504 121.223 -0.029 0.000 2.318 131 L HA 0.289 4.628 4.340 -0.001 0.000 0.277 131 L C 0.423 177.283 176.870 -0.015 0.000 1.008 131 L CA -0.181 54.647 54.840 -0.020 0.000 0.846 131 L CB 1.480 43.529 42.059 -0.016 0.000 1.220 131 L HN 0.319 nan 8.230 nan 0.000 0.423 132 S N 4.235 119.926 115.700 -0.015 0.000 2.651 132 S HA 0.201 4.671 4.470 -0.001 0.000 0.246 132 S C -0.041 174.548 174.600 -0.018 0.000 1.039 132 S CA -0.131 58.059 58.200 -0.017 0.000 1.013 132 S CB -0.219 62.973 63.200 -0.013 0.000 0.861 132 S HN 0.773 nan 8.310 nan 0.000 0.485 133 Q N 0.000 119.788 119.800 -0.021 0.000 2.315 133 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 133 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 133 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 133 Q HN 0.000 nan 8.270 nan 0.000 0.481