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 2gyb_1_N DATA FIRST_RESID 40 DATA SEQUENCE RWNAVLKLQT LPRDSSPSRQ RNRCRQTGRP HGFLRKFGLS RIKVREAAMR DATA SEQUENCE GEIPGLKKAS W 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 40 R HA 0.000 nan 4.340 nan 0.000 0.208 40 R C 0.000 176.381 176.300 0.136 0.000 0.893 40 R CA 0.000 56.159 56.100 0.099 0.000 0.921 40 R CB 0.000 30.353 30.300 0.088 0.000 0.687 41 W N 1.772 123.071 121.300 -0.001 0.000 2.424 41 W HA -0.087 4.573 4.660 -0.000 0.000 0.264 41 W C 0.637 177.154 176.519 -0.003 0.000 1.229 41 W CA 1.730 59.074 57.345 -0.002 0.000 1.208 41 W CB -0.000 29.459 29.460 -0.001 0.000 1.127 41 W HN 0.570 nan 8.180 nan 0.000 0.588 42 N N -0.070 118.614 118.700 -0.027 0.000 2.305 42 N HA 0.012 4.752 4.740 -0.000 0.000 0.179 42 N C 1.905 177.328 175.510 -0.145 0.000 1.019 42 N CA 1.823 54.773 53.050 -0.166 0.000 0.869 42 N CB -1.123 37.339 38.487 -0.041 0.000 1.000 42 N HN 0.082 nan 8.380 nan 0.000 0.431 43 A N 0.487 123.267 122.820 -0.065 0.000 2.019 43 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 43 A C 1.173 178.709 177.584 -0.080 0.000 1.164 43 A CA 0.840 52.843 52.037 -0.055 0.000 0.644 43 A CB -0.531 18.459 19.000 -0.017 0.000 0.805 43 A HN 0.115 nan 8.150 nan 0.000 0.449 44 V N 0.992 120.848 119.914 -0.096 0.000 3.111 44 V HA -0.012 4.108 4.120 -0.000 0.000 0.381 44 V C 1.432 177.425 176.094 -0.168 0.000 1.387 44 V CA 0.359 62.597 62.300 -0.102 0.000 1.550 44 V CB -0.642 31.147 31.823 -0.057 0.000 1.305 44 V HN 0.518 nan 8.190 nan 0.000 0.494 45 L N 0.840 121.965 121.223 -0.164 0.000 2.551 45 L HA 0.058 4.398 4.340 -0.000 0.000 0.228 45 L C 2.217 179.010 176.870 -0.127 0.000 1.153 45 L CA 1.413 56.147 54.840 -0.176 0.000 0.851 45 L CB -0.584 41.385 42.059 -0.150 0.000 0.959 45 L HN 0.250 nan 8.230 nan 0.000 0.451 46 K N 0.181 120.518 120.400 -0.105 0.000 2.103 46 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 46 K C 1.870 178.425 176.600 -0.075 0.000 1.048 46 K CA 1.641 57.877 56.287 -0.085 0.000 0.930 46 K CB -0.407 32.043 32.500 -0.084 0.000 0.716 46 K HN 0.472 nan 8.250 nan 0.000 0.444 47 L N 0.959 122.135 121.223 -0.079 0.000 2.189 47 L HA -0.170 4.170 4.340 -0.000 0.000 0.214 47 L C 1.256 178.092 176.870 -0.058 0.000 1.097 47 L CA 0.657 55.462 54.840 -0.058 0.000 0.764 47 L CB -0.499 41.526 42.059 -0.055 0.000 0.900 47 L HN 0.187 nan 8.230 nan 0.000 0.436 48 Q N 0.866 120.619 119.800 -0.079 0.000 2.300 48 Q HA -0.019 4.321 4.340 -0.000 0.000 0.262 48 Q C 1.319 177.289 176.000 -0.050 0.000 1.109 48 Q CA 0.519 56.281 55.803 -0.068 0.000 0.905 48 Q CB 0.814 29.499 28.738 -0.087 0.000 1.280 48 Q HN 0.347 nan 8.270 nan 0.000 0.426 49 T N 1.605 116.138 114.554 -0.035 0.000 2.653 49 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 49 T C 0.602 175.285 174.700 -0.028 0.000 1.035 49 T CA 0.974 63.058 62.100 -0.027 0.000 1.154 49 T CB -0.135 68.722 68.868 -0.018 0.000 0.862 49 T HN 0.407 nan 8.240 nan 0.000 0.441 50 L N 4.444 125.650 121.223 -0.029 0.000 2.325 50 L HA 0.390 4.730 4.340 -0.000 0.000 0.284 50 L C -1.706 175.143 176.870 -0.034 0.000 1.089 50 L CA -2.060 52.763 54.840 -0.027 0.000 0.836 50 L CB 0.335 42.380 42.059 -0.024 0.000 1.184 50 L HN 0.215 nan 8.230 nan 0.000 0.444 51 P HA 0.210 nan 4.420 nan 0.000 0.275 51 P C 0.133 177.413 177.300 -0.034 0.000 1.266 51 P CA -0.574 62.504 63.100 -0.036 0.000 0.793 51 P CB 1.034 32.714 31.700 -0.032 0.000 1.074 52 R N 0.351 120.830 120.500 -0.035 0.000 2.244 52 R HA -0.022 4.317 4.340 -0.000 0.000 0.111 52 R C 1.488 177.774 176.300 -0.025 0.000 0.601 52 R CA 0.260 56.341 56.100 -0.031 0.000 1.800 52 R CB -1.215 29.065 30.300 -0.033 0.000 0.620 52 R HN 0.487 nan 8.270 nan 0.000 0.671 53 D N 0.399 120.785 120.400 -0.022 0.000 2.218 53 D HA -0.067 4.573 4.640 -0.000 0.000 0.204 53 D C -0.210 176.080 176.300 -0.017 0.000 0.976 53 D CA 0.717 54.706 54.000 -0.018 0.000 0.853 53 D CB 0.089 40.880 40.800 -0.016 0.000 0.939 53 D HN 0.201 nan 8.370 nan 0.000 0.481 54 S N -0.024 115.665 115.700 -0.020 0.000 2.572 54 S HA 0.206 4.676 4.470 -0.000 0.000 0.279 54 S C 0.344 174.934 174.600 -0.018 0.000 1.341 54 S CA -0.440 57.749 58.200 -0.019 0.000 1.043 54 S CB 1.125 64.312 63.200 -0.021 0.000 0.887 54 S HN 0.418 nan 8.310 nan 0.000 0.516 55 S N 2.497 118.187 115.700 -0.016 0.000 2.587 55 S HA 0.113 4.583 4.470 -0.000 0.000 0.260 55 S C -2.021 172.569 174.600 -0.016 0.000 1.353 55 S CA -0.883 57.309 58.200 -0.014 0.000 0.995 55 S CB -0.538 62.656 63.200 -0.011 0.000 0.912 55 S HN 0.401 nan 8.310 nan 0.000 0.568 56 P HA -0.055 nan 4.420 nan 0.000 0.219 56 P C 1.110 178.400 177.300 -0.017 0.000 1.144 56 P CA 1.192 64.282 63.100 -0.016 0.000 0.806 56 P CB -0.205 31.488 31.700 -0.013 0.000 0.771 57 S N -1.091 114.600 115.700 -0.015 0.000 2.507 57 S HA -0.118 4.352 4.470 -0.000 0.000 0.235 57 S C 1.869 176.457 174.600 -0.021 0.000 0.988 57 S CA 0.491 58.682 58.200 -0.015 0.000 0.944 57 S CB -0.574 62.619 63.200 -0.011 0.000 0.762 57 S HN 0.237 nan 8.310 nan 0.000 0.526 58 R N 2.065 122.550 120.500 -0.025 0.000 2.096 58 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 58 R C 0.946 177.222 176.300 -0.040 0.000 1.127 58 R CA 0.771 56.852 56.100 -0.031 0.000 0.968 58 R CB -0.264 30.017 30.300 -0.032 0.000 0.861 58 R HN 0.611 nan 8.270 nan 0.000 0.440 59 Q N 1.164 120.940 119.800 -0.040 0.000 2.262 59 Q HA -0.050 4.290 4.340 -0.000 0.000 0.298 59 Q C -0.369 175.594 176.000 -0.062 0.000 1.083 59 Q CA 0.216 55.988 55.803 -0.050 0.000 0.962 59 Q CB 0.802 29.515 28.738 -0.041 0.000 1.104 59 Q HN 0.242 nan 8.270 nan 0.000 0.376 60 R N 2.988 123.435 120.500 -0.088 0.000 1.511 60 R HA 0.226 4.566 4.340 -0.000 0.000 0.111 60 R C 0.347 176.531 176.300 -0.193 0.000 1.705 60 R CA 0.551 56.574 56.100 -0.128 0.000 1.912 60 R CB 0.018 30.236 30.300 -0.138 0.000 1.115 60 R HN 0.718 nan 8.270 nan 0.000 0.582 61 N N -1.581 116.946 118.700 -0.288 0.000 3.132 61 N HA 0.160 4.900 4.740 -0.000 0.000 0.292 61 N C -1.121 174.227 175.510 -0.271 0.000 0.904 61 N CA -0.518 52.301 53.050 -0.386 0.000 1.334 61 N CB 0.514 38.413 38.487 -0.980 0.000 1.159 61 N HN 0.014 nan 8.380 nan 0.000 1.241 62 R N 0.407 120.732 120.500 -0.292 0.000 1.200 62 R HA -0.142 4.198 4.340 -0.000 0.000 0.419 62 R C -0.602 175.655 176.300 -0.072 0.000 1.345 62 R CA -0.186 55.832 56.100 -0.138 0.000 1.193 62 R CB -1.862 28.386 30.300 -0.086 0.000 3.456 62 R HN 0.572 nan 8.270 nan 0.000 0.497 63 C N 2.359 121.657 119.300 -0.003 0.000 2.745 63 C HA 0.264 4.724 4.460 -0.000 0.000 0.387 63 C C 2.198 177.217 174.990 0.049 0.000 1.312 63 C CA 0.158 59.212 59.018 0.060 0.000 2.204 63 C CB 0.605 28.396 27.740 0.085 0.000 2.686 63 C HN 0.876 nan 8.230 nan 0.000 0.705 64 R N 1.188 121.728 120.500 0.066 0.000 2.128 64 R HA 0.086 4.426 4.340 -0.000 0.000 0.211 64 R C 2.025 178.356 176.300 0.050 0.000 1.067 64 R CA 1.691 57.825 56.100 0.056 0.000 1.010 64 R CB -0.687 29.651 30.300 0.064 0.000 0.922 64 R HN 0.850 nan 8.270 nan 0.000 0.457 65 Q N -0.777 119.053 119.800 0.051 0.000 2.036 65 Q HA 0.020 4.360 4.340 -0.000 0.000 0.195 65 Q C 1.865 177.888 176.000 0.038 0.000 0.971 65 Q CA 2.401 58.228 55.803 0.039 0.000 0.826 65 Q CB -0.507 28.250 28.738 0.032 0.000 0.896 65 Q HN 0.278 nan 8.270 nan 0.000 0.449 66 T N -2.238 112.341 114.554 0.041 0.000 3.033 66 T HA 0.250 4.600 4.350 -0.000 0.000 0.248 66 T C 0.836 175.562 174.700 0.043 0.000 1.040 66 T CA 1.071 63.194 62.100 0.039 0.000 1.133 66 T CB -0.280 68.610 68.868 0.036 0.000 0.895 66 T HN 0.622 nan 8.240 nan 0.000 0.465 67 G N 1.809 110.637 108.800 0.046 0.000 2.165 67 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.226 67 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.226 67 G C 0.022 174.944 174.900 0.036 0.000 1.035 67 G CA 0.145 45.268 45.100 0.037 0.000 0.744 67 G HN 0.736 nan 8.290 nan 0.000 0.501 68 R N 0.916 121.448 120.500 0.053 0.000 2.216 68 R HA 0.415 4.755 4.340 -0.000 0.000 0.332 68 R C -0.796 175.552 176.300 0.080 0.000 1.056 68 R CA -1.336 54.807 56.100 0.071 0.000 0.901 68 R CB 0.863 31.213 30.300 0.083 0.000 1.039 68 R HN 0.114 nan 8.270 nan 0.000 0.456 69 P HA -0.134 nan 4.420 nan 0.000 0.231 69 P C 0.592 177.945 177.300 0.089 0.000 1.168 69 P CA 0.674 63.772 63.100 -0.004 0.000 0.779 69 P CB 0.057 31.735 31.700 -0.037 0.000 0.844 70 H N 2.162 121.266 119.070 0.057 0.000 2.610 70 H HA -0.055 4.501 4.556 -0.000 0.000 0.298 70 H C 0.417 175.842 175.328 0.162 0.000 1.035 70 H CA 2.255 58.355 56.048 0.086 0.000 1.123 70 H CB -0.786 29.016 29.762 0.066 0.000 1.447 70 H HN 0.044 nan 8.280 nan 0.000 0.659 71 G N 0.376 109.545 108.800 0.615 0.000 2.588 71 G HA2 0.440 4.400 3.960 -0.000 0.000 0.312 71 G HA3 0.440 4.400 3.960 -0.000 0.000 0.312 71 G C -0.812 174.304 174.900 0.359 0.000 1.257 71 G CA -0.345 45.029 45.100 0.457 0.000 0.994 71 G HN 0.414 nan 8.290 nan 0.000 0.498 72 F N 1.778 121.789 119.950 0.102 0.000 2.611 72 F HA 0.830 5.357 4.527 -0.000 0.000 0.374 72 F C -1.019 174.830 175.800 0.082 0.000 1.110 72 F CA -2.701 55.349 58.000 0.084 0.000 1.090 72 F CB 1.488 40.528 39.000 0.068 0.000 1.388 72 F HN 0.265 nan 8.300 nan 0.000 0.501 73 L N 3.021 124.180 121.223 -0.107 0.000 2.492 73 L HA 0.415 4.755 4.340 -0.000 0.000 0.258 73 L C 0.867 177.687 176.870 -0.084 0.000 1.028 73 L CA -0.357 54.362 54.840 -0.202 0.000 0.900 73 L CB 1.134 43.227 42.059 0.056 0.000 1.191 73 L HN 0.852 nan 8.230 nan 0.000 0.459 74 R N 1.935 122.292 120.500 -0.239 0.000 2.189 74 R HA -0.297 4.043 4.340 -0.000 0.000 0.252 74 R C 1.454 177.748 176.300 -0.009 0.000 1.134 74 R CA 2.617 58.741 56.100 0.040 0.000 0.954 74 R CB -0.127 30.168 30.300 -0.008 0.000 0.890 74 R HN 0.565 nan 8.270 nan 0.000 0.443 75 K N -0.564 119.743 120.400 -0.155 0.000 2.059 75 K HA -0.190 4.130 4.320 -0.000 0.000 0.212 75 K C 1.903 178.296 176.600 -0.345 0.000 1.050 75 K CA 1.922 58.012 56.287 -0.329 0.000 0.927 75 K CB -0.241 31.912 32.500 -0.578 0.000 0.714 75 K HN 0.160 nan 8.250 nan 0.000 0.447 76 F N -1.155 118.811 119.950 0.027 0.000 2.717 76 F HA 0.234 4.761 4.527 0.000 0.000 0.295 76 F C 1.577 177.418 175.800 0.068 0.000 1.117 76 F CA 0.417 58.440 58.000 0.038 0.000 1.361 76 F CB 0.312 39.328 39.000 0.027 0.000 1.112 76 F HN 0.232 nan 8.300 nan 0.000 0.594 77 G N 1.201 110.156 108.800 0.257 0.000 2.155 77 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.257 77 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.257 77 G C 0.130 175.179 174.900 0.249 0.000 0.983 77 G CA 0.292 45.547 45.100 0.257 0.000 0.676 77 G HN 0.289 nan 8.290 nan 0.000 0.528 78 L N 0.473 121.849 121.223 0.254 0.000 2.334 78 L HA 0.643 4.983 4.340 -0.000 0.000 0.270 78 L C 0.965 177.954 176.870 0.198 0.000 1.018 78 L CA -0.988 53.963 54.840 0.185 0.000 0.811 78 L CB 1.737 43.868 42.059 0.121 0.000 1.271 78 L HN 0.109 nan 8.230 nan 0.000 0.443 79 S N 0.033 115.827 115.700 0.157 0.000 2.608 79 S HA 0.139 4.609 4.470 -0.000 0.000 0.261 79 S C 1.035 175.696 174.600 0.101 0.000 1.314 79 S CA -0.499 57.794 58.200 0.155 0.000 0.992 79 S CB 0.981 64.252 63.200 0.118 0.000 0.935 79 S HN 0.608 nan 8.310 nan 0.000 0.564 80 R N 0.239 120.791 120.500 0.087 0.000 2.148 80 R HA -0.106 4.234 4.340 -0.000 0.000 0.227 80 R C 1.628 177.943 176.300 0.025 0.000 1.103 80 R CA 1.412 57.543 56.100 0.050 0.000 0.983 80 R CB -0.458 29.868 30.300 0.043 0.000 0.874 80 R HN 0.724 nan 8.270 nan 0.000 0.451 81 I N -1.973 118.608 120.570 0.018 0.000 3.419 81 I HA 0.080 4.250 4.170 -0.000 0.000 0.286 81 I C 1.340 177.460 176.117 0.005 0.000 1.268 81 I CA 0.766 62.069 61.300 0.004 0.000 1.414 81 I CB 0.227 38.224 38.000 -0.006 0.000 1.074 81 I HN -0.159 nan 8.210 nan 0.000 0.457 82 K N 1.280 121.688 120.400 0.014 0.000 2.244 82 K HA 0.239 4.559 4.320 -0.000 0.000 0.200 82 K C 2.257 178.842 176.600 -0.024 0.000 1.052 82 K CA 1.490 57.778 56.287 0.003 0.000 0.980 82 K CB -0.337 32.176 32.500 0.021 0.000 0.838 82 K HN 0.417 nan 8.250 nan 0.000 0.481 83 V N 0.073 119.974 119.914 -0.021 0.000 2.594 83 V HA -0.134 3.986 4.120 -0.000 0.000 0.253 83 V C 2.033 178.077 176.094 -0.083 0.000 1.069 83 V CA 1.180 63.434 62.300 -0.077 0.000 1.082 83 V CB -0.453 31.355 31.823 -0.024 0.000 0.680 83 V HN 0.054 nan 8.190 nan 0.000 0.469 84 R N 0.915 121.391 120.500 -0.040 0.000 2.066 84 R HA 0.059 4.399 4.340 -0.000 0.000 0.224 84 R C 2.272 178.549 176.300 -0.039 0.000 1.122 84 R CA 1.606 57.686 56.100 -0.033 0.000 0.974 84 R CB -0.728 29.566 30.300 -0.011 0.000 0.871 84 R HN 0.677 nan 8.270 nan 0.000 0.435 85 E N 0.939 121.120 120.200 -0.032 0.000 2.153 85 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 85 E C 1.796 178.370 176.600 -0.045 0.000 0.988 85 E CA 1.218 57.600 56.400 -0.030 0.000 0.811 85 E CB -0.045 29.643 29.700 -0.020 0.000 0.746 85 E HN 0.305 nan 8.360 nan 0.000 0.466 86 A N 1.078 123.858 122.820 -0.065 0.000 2.067 86 A HA 0.144 4.464 4.320 -0.000 0.000 0.217 86 A C 2.260 179.779 177.584 -0.108 0.000 1.156 86 A CA 1.062 53.046 52.037 -0.088 0.000 0.683 86 A CB -0.174 18.754 19.000 -0.120 0.000 0.808 86 A HN 0.261 nan 8.150 nan 0.000 0.455 87 A N 0.876 123.630 122.820 -0.109 0.000 1.872 87 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 87 A C 2.289 179.832 177.584 -0.070 0.000 1.187 87 A CA 1.718 53.693 52.037 -0.105 0.000 0.614 87 A CB -0.712 18.232 19.000 -0.093 0.000 0.826 87 A HN 0.725 nan 8.150 nan 0.000 0.442 88 M N -1.060 118.509 119.600 -0.052 0.000 2.149 88 M HA -0.132 4.348 4.480 -0.000 0.000 0.261 88 M C 1.990 178.268 176.300 -0.037 0.000 1.064 88 M CA 2.063 57.340 55.300 -0.039 0.000 1.102 88 M CB -0.554 32.030 32.600 -0.027 0.000 1.369 88 M HN 0.207 nan 8.290 nan 0.000 0.408 89 R N 0.804 121.280 120.500 -0.040 0.000 2.148 89 R HA 0.034 4.374 4.340 -0.000 0.000 0.227 89 R C 1.555 177.832 176.300 -0.038 0.000 1.103 89 R CA 1.017 57.096 56.100 -0.035 0.000 0.983 89 R CB -0.365 29.914 30.300 -0.035 0.000 0.874 89 R HN 0.827 nan 8.270 nan 0.000 0.451 90 G N 1.442 110.213 108.800 -0.049 0.000 2.157 90 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.248 90 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.248 90 G C 0.668 175.539 174.900 -0.048 0.000 0.979 90 G CA 0.594 45.666 45.100 -0.048 0.000 0.650 90 G HN 0.622 nan 8.290 nan 0.000 0.529 91 E N -0.321 119.847 120.200 -0.054 0.000 2.268 91 E HA 0.033 4.383 4.350 -0.000 0.000 0.195 91 E C 0.938 177.499 176.600 -0.064 0.000 0.995 91 E CA 0.512 56.882 56.400 -0.049 0.000 0.836 91 E CB 0.081 29.753 29.700 -0.047 0.000 0.763 91 E HN 0.421 nan 8.360 nan 0.000 0.491 92 I N 4.178 124.686 120.570 -0.103 0.000 2.291 92 I HA 0.195 4.365 4.170 -0.000 0.000 0.292 92 I C -2.039 174.036 176.117 -0.070 0.000 1.064 92 I CA -2.935 58.279 61.300 -0.144 0.000 1.269 92 I CB 0.179 37.987 38.000 -0.319 0.000 1.418 92 I HN 0.000 nan 8.210 nan 0.000 0.485 93 P HA 0.170 nan 4.420 nan 0.000 0.271 93 P C 0.808 178.137 177.300 0.049 0.000 1.216 93 P CA 0.342 63.453 63.100 0.018 0.000 0.776 93 P CB 1.315 33.035 31.700 0.032 0.000 0.881 94 G N 1.279 110.100 108.800 0.035 0.000 2.284 94 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.261 94 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.261 94 G C -0.107 174.823 174.900 0.051 0.000 0.997 94 G CA 0.281 45.410 45.100 0.048 0.000 0.621 94 G HN 0.634 nan 8.290 nan 0.000 0.534 95 L N 1.019 122.264 121.223 0.036 0.000 2.349 95 L HA 0.798 5.138 4.340 -0.000 0.000 0.275 95 L C 0.162 177.023 176.870 -0.015 0.000 1.115 95 L CA -0.169 54.682 54.840 0.018 0.000 0.820 95 L CB 1.165 43.191 42.059 -0.055 0.000 1.135 95 L HN 0.302 nan 8.230 nan 0.000 0.445 96 K N 3.907 124.299 120.400 -0.013 0.000 2.498 96 K HA 0.316 4.636 4.320 -0.000 0.000 0.254 96 K C -1.191 175.383 176.600 -0.044 0.000 0.933 96 K CA -0.879 55.387 56.287 -0.034 0.000 0.806 96 K CB 1.525 34.005 32.500 -0.034 0.000 1.301 96 K HN 0.615 nan 8.250 nan 0.000 0.432 97 K N 2.609 122.969 120.400 -0.066 0.000 2.378 97 K HA 0.206 4.526 4.320 -0.000 0.000 0.288 97 K C -0.517 176.008 176.600 -0.125 0.000 1.057 97 K CA -0.143 56.093 56.287 -0.085 0.000 0.971 97 K CB 0.675 33.114 32.500 -0.101 0.000 0.975 97 K HN 0.653 nan 8.250 nan 0.000 0.475 98 A N 3.536 126.298 122.820 -0.097 0.000 2.511 98 A HA 0.110 4.430 4.320 -0.000 0.000 0.242 98 A C 0.269 177.693 177.584 -0.267 0.000 1.069 98 A CA -0.013 51.957 52.037 -0.112 0.000 0.763 98 A CB 0.751 19.735 19.000 -0.027 0.000 1.001 98 A HN 0.814 nan 8.150 nan 0.000 0.498 99 S N 0.752 116.257 115.700 -0.325 0.000 2.667 99 S HA 0.869 5.339 4.470 -0.000 0.000 0.292 99 S C -0.730 173.642 174.600 -0.380 0.000 1.108 99 S CA 0.083 57.877 58.200 -0.677 0.000 0.992 99 S CB 0.399 63.273 63.200 -0.542 0.000 1.269 99 S HN 1.239 nan 8.310 nan 0.000 0.528 100 W N 0.000 121.301 121.300 0.001 0.000 2.388 100 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 100 W CA 0.000 57.346 57.345 0.001 0.000 1.226 100 W CB 0.000 29.461 29.460 0.001 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535