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 3d8a_1_B DATA FIRST_RESID 60 DATA SEQUENCE AFNQTEFNKL LLECVVKTQS SVAKILGIES LSPHVSGNSK FEYANMVEDI DATA SEQUENCE REKVSSEMER FFP 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 60 A HA 0.000 nan 4.320 nan 0.000 0.244 60 A C 0.000 177.693 177.584 0.182 0.000 1.274 60 A CA 0.000 52.096 52.037 0.098 0.000 0.836 60 A CB 0.000 19.051 19.000 0.086 0.000 0.831 61 F N 1.382 121.325 119.950 -0.011 0.000 2.670 61 F HA 0.537 5.064 4.527 -0.000 0.000 0.332 61 F C -1.599 174.198 175.800 -0.005 0.000 1.179 61 F CA -0.668 57.324 58.000 -0.014 0.000 1.076 61 F CB 1.180 40.150 39.000 -0.050 0.000 1.322 61 F HN 0.084 nan 8.300 nan 0.000 0.515 62 N N 5.178 123.521 118.700 -0.595 0.000 2.437 62 N HA 0.077 4.817 4.740 0.001 0.000 0.243 62 N C 0.670 175.782 175.510 -0.662 0.000 1.041 62 N CA 0.161 52.944 53.050 -0.444 0.000 0.940 62 N CB 1.678 40.025 38.487 -0.233 0.000 1.133 62 N HN 0.951 nan 8.380 nan 0.000 0.506 63 Q N 2.541 122.108 119.800 -0.387 0.000 2.119 63 Q HA -0.060 4.280 4.340 0.001 0.000 0.201 63 Q C 1.156 177.148 176.000 -0.013 0.000 0.972 63 Q CA 1.912 57.629 55.803 -0.143 0.000 0.847 63 Q CB -0.056 28.738 28.738 0.093 0.000 0.903 63 Q HN 0.654 nan 8.270 nan 0.000 0.433 64 T N 0.763 115.294 114.554 -0.038 0.000 2.708 64 T HA -0.123 4.227 4.350 0.001 0.000 0.266 64 T C 1.414 176.106 174.700 -0.014 0.000 1.037 64 T CA 1.368 63.463 62.100 -0.008 0.000 1.146 64 T CB -0.255 68.601 68.868 -0.019 0.000 0.865 64 T HN 0.285 nan 8.240 nan 0.000 0.435 65 E N 0.575 120.742 120.200 -0.056 0.000 2.110 65 E HA -0.041 4.309 4.350 0.001 0.000 0.193 65 E C 1.858 178.439 176.600 -0.031 0.000 0.988 65 E CA 0.684 57.051 56.400 -0.055 0.000 0.804 65 E CB -0.488 29.164 29.700 -0.081 0.000 0.745 65 E HN 0.546 nan 8.360 nan 0.000 0.458 66 F N 2.692 122.529 119.950 -0.188 0.000 2.095 66 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 66 F C 1.872 177.658 175.800 -0.024 0.000 1.104 66 F CA 1.510 59.448 58.000 -0.103 0.000 1.232 66 F CB -0.126 38.814 39.000 -0.100 0.000 0.987 66 F HN -0.021 nan 8.300 nan 0.000 0.475 67 N N 0.726 119.519 118.700 0.155 0.000 2.166 67 N HA -0.167 4.573 4.740 0.001 0.000 0.186 67 N C 1.740 177.224 175.510 -0.042 0.000 1.019 67 N CA 1.334 54.424 53.050 0.066 0.000 0.856 67 N CB -0.408 38.143 38.487 0.107 0.000 0.993 67 N HN 0.387 nan 8.380 nan 0.000 0.426 68 K N 0.341 120.714 120.400 -0.044 0.000 2.002 68 K HA -0.107 4.213 4.320 0.001 0.000 0.209 68 K C 1.939 178.484 176.600 -0.091 0.000 1.048 68 K CA 0.838 57.091 56.287 -0.056 0.000 0.930 68 K CB -0.322 32.151 32.500 -0.045 0.000 0.714 68 K HN 0.028 nan 8.250 nan 0.000 0.438 69 L N 1.286 122.429 121.223 -0.133 0.000 2.017 69 L HA -0.146 4.194 4.340 0.001 0.000 0.208 69 L C 2.080 178.834 176.870 -0.194 0.000 1.073 69 L CA 1.350 56.096 54.840 -0.156 0.000 0.745 69 L CB -0.608 41.343 42.059 -0.180 0.000 0.894 69 L HN 0.104 nan 8.230 nan 0.000 0.432 70 L N -0.948 120.096 121.223 -0.299 0.000 1.990 70 L HA -0.225 4.116 4.340 0.001 0.000 0.213 70 L C 2.362 179.150 176.870 -0.136 0.000 1.072 70 L CA 1.990 56.665 54.840 -0.276 0.000 0.755 70 L CB -0.880 40.972 42.059 -0.346 0.000 0.889 70 L HN 0.385 nan 8.230 nan 0.000 0.432 71 L N -0.473 120.691 121.223 -0.099 0.000 2.056 71 L HA -0.185 4.155 4.340 0.001 0.000 0.207 71 L C 2.510 179.348 176.870 -0.055 0.000 1.078 71 L CA 1.896 56.700 54.840 -0.059 0.000 0.749 71 L CB -0.792 41.243 42.059 -0.041 0.000 0.901 71 L HN 0.509 nan 8.230 nan 0.000 0.433 72 E N -1.159 119.004 120.200 -0.061 0.000 2.058 72 E HA -0.269 4.081 4.350 0.001 0.000 0.194 72 E C 2.242 178.814 176.600 -0.048 0.000 0.997 72 E CA 1.881 58.251 56.400 -0.050 0.000 0.801 72 E CB -0.164 29.506 29.700 -0.051 0.000 0.746 72 E HN 0.647 nan 8.360 nan 0.000 0.450 73 C N 0.206 119.469 119.300 -0.062 0.000 2.413 73 C HA -0.153 4.307 4.460 0.001 0.000 0.277 73 C C 2.835 177.802 174.990 -0.039 0.000 1.228 73 C CA 1.164 60.151 59.018 -0.052 0.000 1.731 73 C CB -1.134 26.565 27.740 -0.069 0.000 2.042 73 C HN 0.596 nan 8.230 nan 0.000 0.468 74 V N -0.423 119.466 119.914 -0.041 0.000 2.427 74 V HA -0.105 4.015 4.120 0.001 0.000 0.248 74 V C 2.132 178.214 176.094 -0.019 0.000 1.051 74 V CA 2.180 64.464 62.300 -0.027 0.000 1.048 74 V CB -1.235 30.573 31.823 -0.025 0.000 0.666 74 V HN 0.379 nan 8.190 nan 0.000 0.456 75 V N 0.372 120.273 119.914 -0.022 0.000 2.307 75 V HA -0.228 3.892 4.120 0.001 0.000 0.245 75 V C 2.716 178.803 176.094 -0.011 0.000 1.045 75 V CA 2.591 64.882 62.300 -0.016 0.000 1.024 75 V CB -0.847 30.965 31.823 -0.019 0.000 0.651 75 V HN 0.581 nan 8.190 nan 0.000 0.449 76 K N -0.215 120.176 120.400 -0.015 0.000 2.063 76 K HA -0.185 4.135 4.320 0.001 0.000 0.208 76 K C 2.234 178.831 176.600 -0.006 0.000 1.048 76 K CA 2.047 58.327 56.287 -0.012 0.000 0.928 76 K CB -0.417 32.073 32.500 -0.017 0.000 0.713 76 K HN 0.462 nan 8.250 nan 0.000 0.442 77 T N 0.299 114.849 114.554 -0.008 0.000 2.708 77 T HA -0.167 4.183 4.350 0.001 0.000 0.266 77 T C 1.680 176.383 174.700 0.005 0.000 1.037 77 T CA 1.498 63.597 62.100 -0.002 0.000 1.146 77 T CB -0.248 68.617 68.868 -0.005 0.000 0.865 77 T HN 0.251 nan 8.240 nan 0.000 0.435 78 Q N 1.141 120.944 119.800 0.005 0.000 2.084 78 Q HA -0.045 4.295 4.340 0.001 0.000 0.202 78 Q C 2.454 178.466 176.000 0.019 0.000 0.978 78 Q CA 1.939 57.749 55.803 0.012 0.000 0.844 78 Q CB -0.897 27.846 28.738 0.008 0.000 0.898 78 Q HN 0.402 nan 8.270 nan 0.000 0.426 79 S N -1.039 114.669 115.700 0.014 0.000 2.368 79 S HA -0.090 4.381 4.470 0.001 0.000 0.224 79 S C 1.950 176.563 174.600 0.022 0.000 1.029 79 S CA 1.300 59.511 58.200 0.019 0.000 0.988 79 S CB -0.334 62.872 63.200 0.010 0.000 0.838 79 S HN 0.540 nan 8.310 nan 0.000 0.462 80 S N 0.687 116.396 115.700 0.015 0.000 2.382 80 S HA -0.048 4.422 4.470 0.001 0.000 0.228 80 S C 1.860 176.475 174.600 0.025 0.000 1.027 80 S CA 1.213 59.422 58.200 0.015 0.000 0.991 80 S CB -0.439 62.766 63.200 0.008 0.000 0.823 80 S HN 0.385 nan 8.310 nan 0.000 0.469 81 V N 1.831 121.762 119.914 0.028 0.000 2.427 81 V HA -0.136 3.985 4.120 0.001 0.000 0.248 81 V C 2.602 178.733 176.094 0.062 0.000 1.051 81 V CA 1.462 63.784 62.300 0.037 0.000 1.048 81 V CB -1.063 30.778 31.823 0.029 0.000 0.666 81 V HN 0.528 nan 8.190 nan 0.000 0.456 82 A N -0.183 122.679 122.820 0.071 0.000 1.883 82 A HA -0.284 4.036 4.320 0.001 0.000 0.217 82 A C 2.248 179.913 177.584 0.136 0.000 1.186 82 A CA 2.227 54.338 52.037 0.123 0.000 0.624 82 A CB -0.445 18.624 19.000 0.115 0.000 0.822 82 A HN 0.528 nan 8.150 nan 0.000 0.444 83 K N -0.506 119.936 120.400 0.069 0.000 2.057 83 K HA -0.015 4.306 4.320 0.001 0.000 0.207 83 K C 1.740 178.359 176.600 0.032 0.000 1.049 83 K CA 1.491 57.797 56.287 0.031 0.000 0.931 83 K CB -0.340 32.166 32.500 0.011 0.000 0.714 83 K HN 0.549 nan 8.250 nan 0.000 0.440 84 I N 0.586 121.181 120.570 0.042 0.000 2.179 84 I HA -0.275 3.895 4.170 0.001 0.000 0.242 84 I C 2.183 178.338 176.117 0.064 0.000 1.088 84 I CA 0.696 62.019 61.300 0.039 0.000 1.357 84 I CB -0.202 37.817 38.000 0.033 0.000 1.051 84 I HN 0.116 nan 8.210 nan 0.000 0.409 85 L N 1.156 122.443 121.223 0.107 0.000 2.042 85 L HA -0.129 4.212 4.340 0.001 0.000 0.210 85 L C 2.360 179.368 176.870 0.230 0.000 1.076 85 L CA 2.277 57.217 54.840 0.167 0.000 0.749 85 L CB -1.266 40.908 42.059 0.191 0.000 0.893 85 L HN 0.225 nan 8.230 nan 0.000 0.432 86 G N -0.197 108.717 108.800 0.191 0.000 2.491 86 G HA2 -0.305 3.655 3.960 0.001 0.000 0.218 86 G HA3 -0.305 3.655 3.960 0.001 0.000 0.218 86 G C 1.649 176.514 174.900 -0.058 0.000 1.180 86 G CA 1.362 46.401 45.100 -0.102 0.000 0.774 86 G HN 0.482 nan 8.290 nan 0.000 0.562 87 I N 0.395 120.950 120.570 -0.025 0.000 2.226 87 I HA -0.130 4.040 4.170 0.001 0.000 0.245 87 I C 2.801 178.920 176.117 0.002 0.000 1.100 87 I CA 1.060 62.350 61.300 -0.018 0.000 1.374 87 I CB -0.134 37.861 38.000 -0.009 0.000 1.057 87 I HN 0.092 nan 8.210 nan 0.000 0.413 88 E N 0.606 120.819 120.200 0.021 0.000 2.110 88 E HA -0.196 4.154 4.350 0.001 0.000 0.193 88 E C 2.361 178.952 176.600 -0.015 0.000 0.988 88 E CA 1.728 58.134 56.400 0.010 0.000 0.804 88 E CB -0.400 29.308 29.700 0.012 0.000 0.745 88 E HN 0.540 nan 8.360 nan 0.000 0.458 89 S N 0.189 115.916 115.700 0.046 0.000 2.442 89 S HA -0.060 4.410 4.470 0.001 0.000 0.236 89 S C 1.931 176.546 174.600 0.024 0.000 1.007 89 S CA 0.585 58.830 58.200 0.076 0.000 0.965 89 S CB -0.288 63.041 63.200 0.215 0.000 0.773 89 S HN 0.202 nan 8.310 nan 0.000 0.504 90 L N 1.286 122.507 121.223 -0.003 0.000 2.592 90 L HA 0.257 4.598 4.340 0.001 0.000 0.227 90 L C 1.242 178.100 176.870 -0.019 0.000 1.127 90 L CA -0.188 54.644 54.840 -0.013 0.000 0.884 90 L CB -0.224 41.822 42.059 -0.023 0.000 1.065 90 L HN 0.244 nan 8.230 nan 0.000 0.457 91 S N 0.611 116.288 115.700 -0.038 0.000 2.537 91 S HA 0.070 4.540 4.470 0.001 0.000 0.286 91 S C -1.267 173.311 174.600 -0.037 0.000 1.299 91 S CA -1.155 57.037 58.200 -0.012 0.000 1.067 91 S CB 0.978 64.197 63.200 0.031 0.000 0.864 91 S HN -0.028 nan 8.310 nan 0.000 0.494 92 P HA -0.184 nan 4.420 nan 0.000 0.216 92 P C 1.248 178.575 177.300 0.045 0.000 1.150 92 P CA 1.269 64.392 63.100 0.039 0.000 0.843 92 P CB -0.195 31.541 31.700 0.058 0.000 0.787 93 H N -0.573 118.491 119.070 -0.011 0.000 2.543 93 H HA -0.015 4.541 4.556 0.001 0.000 0.286 93 H C 1.008 176.334 175.328 -0.004 0.000 1.037 93 H CA 1.586 57.627 56.048 -0.012 0.000 1.250 93 H CB -0.690 29.055 29.762 -0.028 0.000 1.373 93 H HN 0.157 nan 8.280 nan 0.000 0.580 94 V N -2.097 117.578 119.914 -0.398 0.000 3.380 94 V HA 0.320 4.440 4.120 0.001 0.000 0.307 94 V C 0.420 176.494 176.094 -0.033 0.000 1.434 94 V CA -0.517 61.656 62.300 -0.212 0.000 1.075 94 V CB 0.007 31.632 31.823 -0.330 0.000 0.954 94 V HN 0.128 nan 8.190 nan 0.000 0.444 95 S N 2.032 117.713 115.700 -0.032 0.000 2.563 95 S HA 0.413 4.883 4.470 0.001 0.000 0.294 95 S C 1.557 176.173 174.600 0.026 0.000 1.279 95 S CA 1.012 59.216 58.200 0.006 0.000 1.069 95 S CB 0.328 63.533 63.200 0.008 0.000 0.828 95 S HN 1.658 nan 8.310 nan 0.000 0.497 96 G N 2.888 111.707 108.800 0.031 0.000 2.205 96 G HA2 -0.284 3.676 3.960 0.001 0.000 0.261 96 G HA3 -0.284 3.676 3.960 0.001 0.000 0.261 96 G C 0.134 175.055 174.900 0.035 0.000 0.980 96 G CA 0.139 45.257 45.100 0.030 0.000 0.632 96 G HN 0.685 nan 8.290 nan 0.000 0.533 97 N N 1.260 119.995 118.700 0.059 0.000 2.482 97 N HA 0.403 5.144 4.740 0.001 0.000 0.242 97 N C 1.689 177.218 175.510 0.031 0.000 1.100 97 N CA 0.644 53.730 53.050 0.061 0.000 0.946 97 N CB 0.788 39.363 38.487 0.148 0.000 1.227 97 N HN 0.429 nan 8.380 nan 0.000 0.508 98 S N 2.751 118.442 115.700 -0.014 0.000 2.469 98 S HA -0.159 4.312 4.470 0.001 0.000 0.238 98 S C 1.637 176.184 174.600 -0.088 0.000 0.998 98 S CA 0.717 58.902 58.200 -0.026 0.000 0.957 98 S CB -0.111 63.073 63.200 -0.026 0.000 0.764 98 S HN 0.640 nan 8.310 nan 0.000 0.514 99 K N 0.245 120.520 120.400 -0.207 0.000 2.211 99 K HA -0.061 4.259 4.320 0.001 0.000 0.204 99 K C 0.208 176.525 176.600 -0.473 0.000 1.047 99 K CA 1.210 57.248 56.287 -0.415 0.000 0.935 99 K CB -0.182 31.910 32.500 -0.679 0.000 0.728 99 K HN 0.500 nan 8.250 nan 0.000 0.452 100 F N 1.073 121.015 119.950 -0.014 0.000 2.668 100 F HA 0.276 4.804 4.527 0.001 0.000 0.301 100 F C 0.196 176.002 175.800 0.010 0.000 1.106 100 F CA -0.591 57.402 58.000 -0.012 0.000 1.289 100 F CB 0.207 39.187 39.000 -0.034 0.000 1.006 100 F HN -0.029 nan 8.300 nan 0.000 0.535 101 E N -0.133 120.143 120.200 0.126 0.000 2.360 101 E HA -0.076 4.275 4.350 0.001 0.000 0.269 101 E C 0.890 177.571 176.600 0.134 0.000 1.022 101 E CA -0.143 56.328 56.400 0.119 0.000 0.887 101 E CB 0.620 30.361 29.700 0.068 0.000 0.990 101 E HN 0.349 nan 8.360 nan 0.000 0.426 102 Y N 4.687 125.011 120.300 0.040 0.000 2.081 102 Y HA -0.310 4.240 4.550 0.000 0.000 0.280 102 Y C 1.967 177.882 175.900 0.024 0.000 1.163 102 Y CA 2.501 60.622 58.100 0.035 0.000 1.135 102 Y CB -0.415 38.060 38.460 0.024 0.000 0.970 102 Y HN 0.726 nan 8.280 nan 0.000 0.498 103 A N 0.413 123.290 122.820 0.094 0.000 1.908 103 A HA -0.262 4.058 4.320 0.001 0.000 0.218 103 A C 2.104 179.650 177.584 -0.063 0.000 1.181 103 A CA 2.039 54.076 52.037 0.001 0.000 0.627 103 A CB -0.834 18.201 19.000 0.059 0.000 0.818 103 A HN 0.628 nan 8.150 nan 0.000 0.445 104 N N -0.360 118.317 118.700 -0.038 0.000 2.120 104 N HA -0.110 4.630 4.740 0.001 0.000 0.188 104 N C 1.769 177.231 175.510 -0.080 0.000 1.024 104 N CA 1.747 54.766 53.050 -0.052 0.000 0.852 104 N CB -0.421 38.040 38.487 -0.045 0.000 1.003 104 N HN 0.580 nan 8.380 nan 0.000 0.424 105 M N 0.035 119.575 119.600 -0.099 0.000 2.200 105 M HA -0.054 4.426 4.480 0.001 0.000 0.265 105 M C 2.065 178.270 176.300 -0.158 0.000 1.066 105 M CA 0.840 56.077 55.300 -0.105 0.000 1.127 105 M CB -0.127 32.433 32.600 -0.067 0.000 1.379 105 M HN -0.116 nan 8.290 nan 0.000 0.420 106 V N 0.502 120.256 119.914 -0.267 0.000 2.407 106 V HA -0.257 3.863 4.120 0.001 0.000 0.248 106 V C 2.177 178.197 176.094 -0.124 0.000 1.055 106 V CA 1.963 64.117 62.300 -0.245 0.000 1.049 106 V CB -0.695 30.922 31.823 -0.343 0.000 0.662 106 V HN 0.504 nan 8.190 nan 0.000 0.455 107 E N -0.005 120.136 120.200 -0.099 0.000 2.051 107 E HA -0.255 4.096 4.350 0.001 0.000 0.192 107 E C 1.953 178.525 176.600 -0.048 0.000 0.991 107 E CA 1.607 57.972 56.400 -0.058 0.000 0.799 107 E CB -0.072 29.600 29.700 -0.047 0.000 0.748 107 E HN 0.587 nan 8.360 nan 0.000 0.449 108 D N 0.307 120.675 120.400 -0.053 0.000 2.104 108 D HA -0.177 4.464 4.640 0.001 0.000 0.194 108 D C 2.080 178.362 176.300 -0.030 0.000 0.994 108 D CA 1.081 55.058 54.000 -0.038 0.000 0.830 108 D CB -0.226 40.550 40.800 -0.040 0.000 0.959 108 D HN 0.298 nan 8.370 nan 0.000 0.452 109 I N 0.738 121.284 120.570 -0.040 0.000 2.179 109 I HA -0.251 3.919 4.170 0.001 0.000 0.242 109 I C 2.563 178.669 176.117 -0.018 0.000 1.088 109 I CA 1.098 62.381 61.300 -0.029 0.000 1.357 109 I CB -0.114 37.860 38.000 -0.044 0.000 1.051 109 I HN -0.104 nan 8.210 nan 0.000 0.409 110 R N 0.278 120.763 120.500 -0.026 0.000 2.096 110 R HA -0.199 4.141 4.340 0.001 0.000 0.235 110 R C 2.243 178.543 176.300 -0.001 0.000 1.127 110 R CA 1.389 57.482 56.100 -0.012 0.000 0.968 110 R CB -0.319 29.971 30.300 -0.016 0.000 0.861 110 R HN 0.423 nan 8.270 nan 0.000 0.440 111 E N 0.921 121.118 120.200 -0.006 0.000 2.051 111 E HA -0.262 4.088 4.350 0.001 0.000 0.192 111 E C 1.855 178.461 176.600 0.009 0.000 0.991 111 E CA 1.393 57.793 56.400 0.000 0.000 0.799 111 E CB 0.136 29.831 29.700 -0.007 0.000 0.748 111 E HN -0.023 nan 8.360 nan 0.000 0.449 112 K N 0.274 120.679 120.400 0.009 0.000 2.057 112 K HA -0.113 4.207 4.320 0.001 0.000 0.207 112 K C 1.887 178.507 176.600 0.033 0.000 1.049 112 K CA 1.389 57.688 56.287 0.019 0.000 0.931 112 K CB -0.432 32.077 32.500 0.016 0.000 0.714 112 K HN 0.034 nan 8.250 nan 0.000 0.440 113 V N 0.653 120.585 119.914 0.031 0.000 2.295 113 V HA -0.252 3.868 4.120 0.001 0.000 0.246 113 V C 2.173 178.304 176.094 0.061 0.000 1.049 113 V CA 2.125 64.452 62.300 0.046 0.000 1.024 113 V CB -0.750 31.093 31.823 0.034 0.000 0.648 113 V HN 0.359 nan 8.190 nan 0.000 0.447 114 S N 0.606 116.333 115.700 0.045 0.000 2.372 114 S HA -0.282 4.188 4.470 0.001 0.000 0.227 114 S C 2.231 176.866 174.600 0.058 0.000 1.044 114 S CA 2.098 60.328 58.200 0.049 0.000 1.050 114 S CB -0.542 62.677 63.200 0.031 0.000 0.901 114 S HN 0.769 nan 8.310 nan 0.000 0.447 115 S N 1.073 116.801 115.700 0.046 0.000 2.406 115 S HA -0.060 4.410 4.470 0.001 0.000 0.228 115 S C 1.685 176.319 174.600 0.057 0.000 1.020 115 S CA 0.745 58.968 58.200 0.038 0.000 0.965 115 S CB -0.240 62.974 63.200 0.024 0.000 0.798 115 S HN 0.339 nan 8.310 nan 0.000 0.488 116 E N 0.986 121.239 120.200 0.088 0.000 2.112 116 E HA 0.034 4.385 4.350 0.001 0.000 0.190 116 E C 2.119 178.852 176.600 0.222 0.000 0.979 116 E CA 0.791 57.278 56.400 0.145 0.000 0.814 116 E CB -0.331 29.456 29.700 0.144 0.000 0.762 116 E HN 0.516 nan 8.360 nan 0.000 0.460 117 M N 0.483 120.205 119.600 0.203 0.000 2.099 117 M HA -0.122 4.358 4.480 0.001 0.000 0.262 117 M C 2.202 178.652 176.300 0.251 0.000 1.067 117 M CA 1.232 56.708 55.300 0.292 0.000 1.124 117 M CB -1.053 31.681 32.600 0.223 0.000 1.353 117 M HN 0.031 nan 8.290 nan 0.000 0.410 118 E N 0.687 120.969 120.200 0.136 0.000 2.209 118 E HA -0.200 4.150 4.350 0.001 0.000 0.196 118 E C 2.048 178.650 176.600 0.004 0.000 0.993 118 E CA 1.397 57.843 56.400 0.076 0.000 0.819 118 E CB -0.227 29.498 29.700 0.041 0.000 0.745 118 E HN 0.405 nan 8.360 nan 0.000 0.477 119 R N -1.384 119.093 120.500 -0.039 0.000 2.075 119 R HA -0.062 4.278 4.340 0.001 0.000 0.232 119 R C 1.279 177.302 176.300 -0.462 0.000 1.126 119 R CA 1.623 57.575 56.100 -0.246 0.000 0.963 119 R CB -0.172 29.966 30.300 -0.269 0.000 0.858 119 R HN 0.272 nan 8.270 nan 0.000 0.435 120 F N -1.801 118.013 119.950 -0.227 0.000 2.717 120 F HA 0.243 4.771 4.527 0.001 0.000 0.295 120 F C -0.067 175.209 175.800 -0.874 0.000 1.117 120 F CA -0.034 57.617 58.000 -0.581 0.000 1.361 120 F CB 0.778 39.299 39.000 -0.798 0.000 1.112 120 F HN -0.141 nan 8.300 nan 0.000 0.594 121 F N 0.424 120.466 119.950 0.154 0.000 2.646 121 F HA 0.415 4.942 4.527 0.000 0.000 0.336 121 F C -2.229 173.602 175.800 0.051 0.000 1.437 121 F CA -2.697 55.359 58.000 0.094 0.000 1.142 121 F CB -0.867 38.187 39.000 0.090 0.000 1.530 121 F HN -0.252 nan 8.300 nan 0.000 0.591 122 P HA 0.000 nan 4.420 nan 0.000 0.216 122 P CA 0.000 63.146 63.100 0.077 0.000 0.800 122 P CB 0.000 31.721 31.700 0.035 0.000 0.726