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_F 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 0.000 177.635 177.584 0.085 0.000 1.274 60 A CA 0.000 52.076 52.037 0.065 0.000 0.836 60 A CB 0.000 19.023 19.000 0.038 0.000 0.831 61 F N 2.579 122.525 119.950 -0.007 0.000 2.578 61 F HA 0.403 4.931 4.527 0.000 0.000 0.381 61 F C 0.364 176.161 175.800 -0.004 0.000 1.069 61 F CA 0.738 58.733 58.000 -0.009 0.000 1.231 61 F CB 0.351 39.325 39.000 -0.044 0.000 1.086 61 F HN 0.637 nan 8.300 nan 0.000 0.564 62 N N 4.743 122.997 118.700 -0.742 0.000 2.444 62 N HA 0.142 4.882 4.740 0.000 0.000 0.262 62 N C 0.494 175.544 175.510 -0.766 0.000 0.974 62 N CA -0.475 52.253 53.050 -0.537 0.000 0.933 62 N CB 1.500 39.831 38.487 -0.260 0.000 1.137 62 N HN 0.739 nan 8.380 nan 0.000 0.498 63 Q N 1.727 121.251 119.800 -0.461 0.000 2.167 63 Q HA -0.050 4.290 4.340 0.000 0.000 0.202 63 Q C 1.021 176.997 176.000 -0.039 0.000 0.970 63 Q CA 1.855 57.539 55.803 -0.198 0.000 0.855 63 Q CB -0.026 28.731 28.738 0.031 0.000 0.911 63 Q HN 0.757 nan 8.270 nan 0.000 0.438 64 T N 0.815 115.331 114.554 -0.063 0.000 2.737 64 T HA -0.105 4.245 4.350 0.000 0.000 0.265 64 T C 1.344 176.030 174.700 -0.024 0.000 1.038 64 T CA 1.341 63.428 62.100 -0.023 0.000 1.144 64 T CB -0.194 68.656 68.868 -0.030 0.000 0.866 64 T HN 0.304 nan 8.240 nan 0.000 0.434 65 E N 0.639 120.801 120.200 -0.064 0.000 2.110 65 E HA -0.046 4.304 4.350 0.000 0.000 0.193 65 E C 1.867 178.453 176.600 -0.023 0.000 0.988 65 E CA 0.682 57.050 56.400 -0.054 0.000 0.804 65 E CB -0.475 29.179 29.700 -0.076 0.000 0.745 65 E HN 0.533 nan 8.360 nan 0.000 0.458 66 F N 2.312 122.158 119.950 -0.174 0.000 2.102 66 F HA -0.194 4.333 4.527 0.000 0.000 0.298 66 F C 1.875 177.667 175.800 -0.012 0.000 1.105 66 F CA 1.683 59.639 58.000 -0.074 0.000 1.239 66 F CB -0.219 38.755 39.000 -0.044 0.000 0.991 66 F HN 0.011 nan 8.300 nan 0.000 0.474 67 N N -0.124 118.657 118.700 0.135 0.000 2.166 67 N HA -0.202 4.538 4.740 0.000 0.000 0.186 67 N C 1.792 177.274 175.510 -0.047 0.000 1.019 67 N CA 1.107 54.186 53.050 0.048 0.000 0.856 67 N CB -0.148 38.391 38.487 0.087 0.000 0.993 67 N HN 0.300 nan 8.380 nan 0.000 0.426 68 K N 0.696 121.068 120.400 -0.046 0.000 2.009 68 K HA -0.144 4.176 4.320 0.000 0.000 0.210 68 K C 2.026 178.572 176.600 -0.089 0.000 1.049 68 K CA 0.962 57.215 56.287 -0.057 0.000 0.929 68 K CB -0.252 32.221 32.500 -0.044 0.000 0.714 68 K HN 0.056 nan 8.250 nan 0.000 0.440 69 L N 1.276 122.422 121.223 -0.128 0.000 2.017 69 L HA -0.172 4.168 4.340 0.000 0.000 0.208 69 L C 2.171 178.927 176.870 -0.191 0.000 1.073 69 L CA 1.295 56.043 54.840 -0.153 0.000 0.745 69 L CB -0.576 41.378 42.059 -0.176 0.000 0.894 69 L HN 0.137 nan 8.230 nan 0.000 0.432 70 L N -1.179 119.868 121.223 -0.294 0.000 1.989 70 L HA -0.230 4.110 4.340 0.000 0.000 0.211 70 L C 2.336 179.126 176.870 -0.134 0.000 1.071 70 L CA 1.888 56.568 54.840 -0.267 0.000 0.749 70 L CB -0.772 41.083 42.059 -0.340 0.000 0.890 70 L HN 0.316 nan 8.230 nan 0.000 0.431 71 L N -0.158 121.006 121.223 -0.098 0.000 2.046 71 L HA -0.211 4.129 4.340 0.000 0.000 0.208 71 L C 2.578 179.415 176.870 -0.055 0.000 1.077 71 L CA 2.163 56.967 54.840 -0.060 0.000 0.747 71 L CB -0.803 41.230 42.059 -0.043 0.000 0.896 71 L HN 0.606 nan 8.230 nan 0.000 0.432 72 E N -1.281 118.883 120.200 -0.061 0.000 2.097 72 E HA -0.275 4.075 4.350 0.000 0.000 0.196 72 E C 2.221 178.793 176.600 -0.046 0.000 1.000 72 E CA 2.062 58.432 56.400 -0.049 0.000 0.804 72 E CB -0.342 29.327 29.700 -0.051 0.000 0.740 72 E HN 0.611 nan 8.360 nan 0.000 0.454 73 C N 0.317 119.581 119.300 -0.060 0.000 2.453 73 C HA -0.099 4.361 4.460 0.000 0.000 0.277 73 C C 2.808 177.775 174.990 -0.038 0.000 1.262 73 C CA 0.948 59.936 59.018 -0.051 0.000 1.718 73 C CB -0.921 26.779 27.740 -0.066 0.000 2.031 73 C HN 0.631 nan 8.230 nan 0.000 0.480 74 V N -0.650 119.239 119.914 -0.040 0.000 2.453 74 V HA -0.069 4.051 4.120 0.000 0.000 0.247 74 V C 2.131 178.214 176.094 -0.019 0.000 1.048 74 V CA 1.929 64.213 62.300 -0.026 0.000 1.049 74 V CB -1.227 30.581 31.823 -0.026 0.000 0.672 74 V HN 0.364 nan 8.190 nan 0.000 0.457 75 V N 0.257 120.157 119.914 -0.022 0.000 2.307 75 V HA -0.231 3.889 4.120 0.000 0.000 0.245 75 V C 2.732 178.820 176.094 -0.011 0.000 1.045 75 V CA 2.584 64.874 62.300 -0.016 0.000 1.024 75 V CB -0.860 30.951 31.823 -0.019 0.000 0.651 75 V HN 0.547 nan 8.190 nan 0.000 0.449 76 K N -0.336 120.055 120.400 -0.015 0.000 2.057 76 K HA -0.178 4.142 4.320 0.000 0.000 0.207 76 K C 2.284 178.881 176.600 -0.006 0.000 1.049 76 K CA 1.944 58.224 56.287 -0.011 0.000 0.931 76 K CB -0.288 32.202 32.500 -0.016 0.000 0.714 76 K HN 0.483 nan 8.250 nan 0.000 0.440 77 T N 0.660 115.209 114.554 -0.007 0.000 2.708 77 T HA -0.180 4.171 4.350 0.000 0.000 0.266 77 T C 1.716 176.420 174.700 0.006 0.000 1.037 77 T CA 1.480 63.579 62.100 -0.001 0.000 1.146 77 T CB -0.229 68.636 68.868 -0.004 0.000 0.865 77 T HN 0.229 nan 8.240 nan 0.000 0.435 78 Q N 1.225 121.028 119.800 0.005 0.000 2.061 78 Q HA -0.057 4.283 4.340 0.000 0.000 0.204 78 Q C 2.468 178.480 176.000 0.020 0.000 0.984 78 Q CA 1.901 57.712 55.803 0.013 0.000 0.846 78 Q CB -0.951 27.792 28.738 0.009 0.000 0.902 78 Q HN 0.373 nan 8.270 nan 0.000 0.421 79 S N -0.742 114.967 115.700 0.015 0.000 2.368 79 S HA -0.093 4.377 4.470 0.000 0.000 0.224 79 S C 1.950 176.563 174.600 0.022 0.000 1.029 79 S CA 1.208 59.419 58.200 0.019 0.000 0.988 79 S CB -0.293 62.913 63.200 0.010 0.000 0.838 79 S HN 0.539 nan 8.310 nan 0.000 0.462 80 S N 0.750 116.459 115.700 0.015 0.000 2.368 80 S HA -0.053 4.417 4.470 0.000 0.000 0.225 80 S C 1.893 176.507 174.600 0.024 0.000 1.030 80 S CA 1.124 59.333 58.200 0.014 0.000 0.999 80 S CB -0.358 62.847 63.200 0.008 0.000 0.844 80 S HN 0.358 nan 8.310 nan 0.000 0.459 81 V N 1.911 121.842 119.914 0.028 0.000 2.515 81 V HA -0.126 3.994 4.120 0.000 0.000 0.250 81 V C 2.611 178.743 176.094 0.063 0.000 1.058 81 V CA 1.437 63.760 62.300 0.038 0.000 1.064 81 V CB -1.128 30.714 31.823 0.031 0.000 0.675 81 V HN 0.527 nan 8.190 nan 0.000 0.461 82 A N 0.041 122.905 122.820 0.073 0.000 1.908 82 A HA -0.233 4.087 4.320 0.000 0.000 0.218 82 A C 2.289 179.951 177.584 0.130 0.000 1.181 82 A CA 1.875 53.988 52.037 0.126 0.000 0.627 82 A CB -0.373 18.696 19.000 0.114 0.000 0.818 82 A HN 0.542 nan 8.150 nan 0.000 0.445 83 K N -0.544 119.894 120.400 0.062 0.000 2.057 83 K HA -0.026 4.294 4.320 0.000 0.000 0.206 83 K C 1.852 178.466 176.600 0.023 0.000 1.050 83 K CA 1.395 57.695 56.287 0.022 0.000 0.935 83 K CB -0.390 32.112 32.500 0.004 0.000 0.715 83 K HN 0.537 nan 8.250 nan 0.000 0.439 84 I N 1.166 121.758 120.570 0.036 0.000 2.179 84 I HA -0.288 3.882 4.170 0.000 0.000 0.242 84 I C 2.390 178.541 176.117 0.056 0.000 1.088 84 I CA 0.721 62.041 61.300 0.033 0.000 1.357 84 I CB -0.270 37.747 38.000 0.029 0.000 1.051 84 I HN 0.047 nan 8.210 nan 0.000 0.409 85 L N 1.186 122.471 121.223 0.103 0.000 2.013 85 L HA -0.169 4.172 4.340 0.000 0.000 0.212 85 L C 2.406 179.404 176.870 0.214 0.000 1.073 85 L CA 2.347 57.290 54.840 0.172 0.000 0.753 85 L CB -1.338 40.860 42.059 0.231 0.000 0.890 85 L HN 0.253 nan 8.230 nan 0.000 0.432 86 G N -0.444 108.439 108.800 0.138 0.000 2.491 86 G HA2 -0.300 3.660 3.960 0.000 0.000 0.218 86 G HA3 -0.300 3.660 3.960 0.000 0.000 0.218 86 G C 1.656 176.510 174.900 -0.077 0.000 1.180 86 G CA 1.307 46.315 45.100 -0.153 0.000 0.774 86 G HN 0.474 nan 8.290 nan 0.000 0.562 87 I N 0.587 121.134 120.570 -0.038 0.000 2.163 87 I HA -0.149 4.021 4.170 0.000 0.000 0.243 87 I C 2.796 178.908 176.117 -0.008 0.000 1.085 87 I CA 1.187 62.471 61.300 -0.026 0.000 1.347 87 I CB -0.167 37.824 38.000 -0.015 0.000 1.044 87 I HN 0.145 nan 8.210 nan 0.000 0.408 88 E N 0.633 120.839 120.200 0.010 0.000 2.110 88 E HA -0.188 4.162 4.350 0.000 0.000 0.193 88 E C 2.323 178.909 176.600 -0.024 0.000 0.988 88 E CA 1.699 58.096 56.400 -0.005 0.000 0.804 88 E CB -0.356 29.339 29.700 -0.008 0.000 0.745 88 E HN 0.565 nan 8.360 nan 0.000 0.458 89 S N 0.515 116.239 115.700 0.040 0.000 2.442 89 S HA -0.077 4.393 4.470 0.000 0.000 0.236 89 S C 1.944 176.556 174.600 0.020 0.000 1.007 89 S CA 0.647 58.891 58.200 0.074 0.000 0.965 89 S CB -0.315 63.008 63.200 0.206 0.000 0.773 89 S HN 0.181 nan 8.310 nan 0.000 0.504 90 L N 1.354 122.572 121.223 -0.009 0.000 2.607 90 L HA 0.285 4.625 4.340 0.000 0.000 0.228 90 L C 1.228 178.081 176.870 -0.027 0.000 1.123 90 L CA -0.209 54.619 54.840 -0.019 0.000 0.890 90 L CB -0.098 41.945 42.059 -0.028 0.000 1.103 90 L HN 0.225 nan 8.230 nan 0.000 0.468 91 S N 1.031 116.702 115.700 -0.049 0.000 2.546 91 S HA 0.062 4.533 4.470 0.000 0.000 0.290 91 S C -0.974 173.592 174.600 -0.056 0.000 1.290 91 S CA -1.196 56.983 58.200 -0.035 0.000 1.069 91 S CB 0.723 63.904 63.200 -0.031 0.000 0.846 91 S HN 0.031 nan 8.310 nan 0.000 0.495 92 P HA -0.223 nan 4.420 nan 0.000 0.216 92 P C 1.149 178.468 177.300 0.030 0.000 1.154 92 P CA 1.623 64.744 63.100 0.035 0.000 0.865 92 P CB -0.458 31.281 31.700 0.066 0.000 0.789 93 H N -0.539 118.528 119.070 -0.005 0.000 2.563 93 H HA 0.047 4.603 4.556 0.000 0.000 0.272 93 H C 1.214 176.550 175.328 0.013 0.000 1.005 93 H CA 1.230 57.277 56.048 -0.002 0.000 1.171 93 H CB -0.758 28.994 29.762 -0.017 0.000 1.351 93 H HN 0.142 nan 8.280 nan 0.000 0.602 94 V N -1.153 118.563 119.914 -0.331 0.000 2.911 94 V HA 0.112 4.232 4.120 0.000 0.000 0.237 94 V C 1.070 177.156 176.094 -0.013 0.000 1.156 94 V CA 0.068 62.273 62.300 -0.158 0.000 1.180 94 V CB -0.587 31.108 31.823 -0.213 0.000 0.932 94 V HN 0.379 nan 8.190 nan 0.000 0.483 95 S N 1.795 117.479 115.700 -0.028 0.000 3.508 95 S HA 0.154 4.624 4.470 0.000 0.000 0.422 95 S C 1.459 176.076 174.600 0.028 0.000 1.146 95 S CA 0.949 59.155 58.200 0.010 0.000 0.893 95 S CB -0.972 62.230 63.200 0.003 0.000 0.629 95 S HN 2.354 nan 8.310 nan 0.000 0.468 96 G N 1.716 110.536 108.800 0.033 0.000 2.212 96 G HA2 -0.340 3.620 3.960 0.000 0.000 0.266 96 G HA3 -0.340 3.620 3.960 0.000 0.000 0.266 96 G C 0.120 175.036 174.900 0.026 0.000 0.978 96 G CA 0.234 45.349 45.100 0.026 0.000 0.632 96 G HN 1.062 nan 8.290 nan 0.000 0.537 97 N N 1.540 120.266 118.700 0.043 0.000 2.466 97 N HA 0.289 5.029 4.740 0.000 0.000 0.263 97 N C 1.778 177.286 175.510 -0.003 0.000 1.178 97 N CA 0.757 53.826 53.050 0.031 0.000 0.983 97 N CB 0.428 38.976 38.487 0.101 0.000 1.331 97 N HN 0.508 nan 8.380 nan 0.000 0.500 98 S N 2.382 118.067 115.700 -0.026 0.000 2.528 98 S HA -0.124 4.346 4.470 0.000 0.000 0.244 98 S C 1.609 176.154 174.600 -0.091 0.000 0.982 98 S CA 0.617 58.797 58.200 -0.034 0.000 0.953 98 S CB 0.033 63.216 63.200 -0.029 0.000 0.754 98 S HN 0.493 nan 8.310 nan 0.000 0.529 99 K N 0.407 120.696 120.400 -0.186 0.000 2.026 99 K HA -0.018 4.302 4.320 0.000 0.000 0.208 99 K C 0.520 176.843 176.600 -0.463 0.000 1.048 99 K CA 1.330 57.372 56.287 -0.407 0.000 0.929 99 K CB -0.215 31.887 32.500 -0.662 0.000 0.713 99 K HN 0.540 nan 8.250 nan 0.000 0.439 100 F N 1.047 120.990 119.950 -0.012 0.000 2.641 100 F HA 0.203 4.730 4.527 0.000 0.000 0.302 100 F C 0.464 176.270 175.800 0.010 0.000 1.098 100 F CA -0.425 57.570 58.000 -0.010 0.000 1.318 100 F CB -0.046 38.938 39.000 -0.028 0.000 1.035 100 F HN -0.026 nan 8.300 nan 0.000 0.551 101 E N -0.121 120.151 120.200 0.120 0.000 2.376 101 E HA -0.114 4.236 4.350 0.000 0.000 0.266 101 E C 1.086 177.765 176.600 0.131 0.000 1.009 101 E CA -0.089 56.378 56.400 0.112 0.000 0.902 101 E CB 0.460 30.196 29.700 0.060 0.000 0.972 101 E HN 0.361 nan 8.360 nan 0.000 0.439 102 Y N 4.952 125.277 120.300 0.040 0.000 2.081 102 Y HA -0.321 4.229 4.550 0.000 0.000 0.280 102 Y C 1.922 177.837 175.900 0.025 0.000 1.163 102 Y CA 2.471 60.593 58.100 0.036 0.000 1.135 102 Y CB -0.432 38.042 38.460 0.025 0.000 0.970 102 Y HN 0.718 nan 8.280 nan 0.000 0.498 103 A N 0.446 123.321 122.820 0.091 0.000 1.908 103 A HA -0.257 4.063 4.320 0.000 0.000 0.218 103 A C 2.110 179.651 177.584 -0.072 0.000 1.181 103 A CA 2.043 54.076 52.037 -0.006 0.000 0.627 103 A CB -0.842 18.192 19.000 0.057 0.000 0.818 103 A HN 0.631 nan 8.150 nan 0.000 0.445 104 N N -0.418 118.257 118.700 -0.042 0.000 2.188 104 N HA -0.096 4.644 4.740 0.000 0.000 0.184 104 N C 1.779 177.238 175.510 -0.086 0.000 1.018 104 N CA 1.648 54.664 53.050 -0.057 0.000 0.858 104 N CB -0.418 38.040 38.487 -0.049 0.000 0.989 104 N HN 0.569 nan 8.380 nan 0.000 0.426 105 M N 0.110 119.651 119.600 -0.098 0.000 2.132 105 M HA -0.079 4.401 4.480 0.000 0.000 0.263 105 M C 2.090 178.298 176.300 -0.154 0.000 1.065 105 M CA 0.938 56.179 55.300 -0.099 0.000 1.122 105 M CB -0.183 32.389 32.600 -0.046 0.000 1.365 105 M HN -0.110 nan 8.290 nan 0.000 0.411 106 V N 0.527 120.278 119.914 -0.270 0.000 2.343 106 V HA -0.275 3.845 4.120 0.000 0.000 0.247 106 V C 2.235 178.248 176.094 -0.135 0.000 1.051 106 V CA 2.091 64.233 62.300 -0.264 0.000 1.036 106 V CB -0.745 30.852 31.823 -0.377 0.000 0.654 106 V HN 0.527 nan 8.190 nan 0.000 0.451 107 E N -0.083 120.052 120.200 -0.107 0.000 2.051 107 E HA -0.267 4.083 4.350 0.000 0.000 0.192 107 E C 1.978 178.546 176.600 -0.053 0.000 0.991 107 E CA 1.653 58.014 56.400 -0.064 0.000 0.799 107 E CB -0.129 29.540 29.700 -0.051 0.000 0.748 107 E HN 0.617 nan 8.360 nan 0.000 0.449 108 D N 0.261 120.627 120.400 -0.058 0.000 2.117 108 D HA -0.160 4.480 4.640 0.000 0.000 0.197 108 D C 2.150 178.431 176.300 -0.032 0.000 0.987 108 D CA 1.089 55.063 54.000 -0.043 0.000 0.829 108 D CB -0.098 40.674 40.800 -0.047 0.000 0.961 108 D HN 0.294 nan 8.370 nan 0.000 0.460 109 I N 0.963 121.508 120.570 -0.041 0.000 2.179 109 I HA -0.258 3.912 4.170 0.000 0.000 0.242 109 I C 2.643 178.750 176.117 -0.018 0.000 1.088 109 I CA 1.117 62.400 61.300 -0.028 0.000 1.357 109 I CB -0.089 37.886 38.000 -0.042 0.000 1.051 109 I HN -0.108 nan 8.210 nan 0.000 0.409 110 R N 0.411 120.895 120.500 -0.027 0.000 2.096 110 R HA -0.177 4.163 4.340 0.000 0.000 0.235 110 R C 2.184 178.483 176.300 -0.002 0.000 1.127 110 R CA 1.434 57.526 56.100 -0.013 0.000 0.968 110 R CB -0.282 30.006 30.300 -0.020 0.000 0.861 110 R HN 0.462 nan 8.270 nan 0.000 0.440 111 E N 0.423 120.619 120.200 -0.007 0.000 2.077 111 E HA -0.237 4.113 4.350 0.000 0.000 0.193 111 E C 1.905 178.510 176.600 0.008 0.000 0.989 111 E CA 1.210 57.610 56.400 -0.001 0.000 0.800 111 E CB 0.020 29.715 29.700 -0.008 0.000 0.746 111 E HN 0.050 nan 8.360 nan 0.000 0.452 112 K N 0.989 121.394 120.400 0.008 0.000 2.057 112 K HA -0.130 4.190 4.320 0.000 0.000 0.207 112 K C 1.923 178.542 176.600 0.032 0.000 1.049 112 K CA 1.041 57.339 56.287 0.018 0.000 0.931 112 K CB -0.424 32.084 32.500 0.015 0.000 0.714 112 K HN -0.055 nan 8.250 nan 0.000 0.440 113 V N 0.564 120.497 119.914 0.031 0.000 2.255 113 V HA -0.275 3.845 4.120 0.000 0.000 0.247 113 V C 2.250 178.381 176.094 0.062 0.000 1.051 113 V CA 2.217 64.544 62.300 0.046 0.000 1.018 113 V CB -0.727 31.117 31.823 0.034 0.000 0.641 113 V HN 0.394 nan 8.190 nan 0.000 0.445 114 S N 0.705 116.433 115.700 0.047 0.000 2.365 114 S HA -0.226 4.244 4.470 0.000 0.000 0.225 114 S C 2.172 176.807 174.600 0.059 0.000 1.039 114 S CA 1.957 60.188 58.200 0.052 0.000 1.033 114 S CB -0.391 62.828 63.200 0.033 0.000 0.887 114 S HN 0.825 nan 8.310 nan 0.000 0.447 115 S N 1.472 117.199 115.700 0.045 0.000 2.406 115 S HA -0.004 4.467 4.470 0.000 0.000 0.228 115 S C 1.550 176.182 174.600 0.053 0.000 1.020 115 S CA 0.579 58.801 58.200 0.037 0.000 0.965 115 S CB -0.285 62.928 63.200 0.022 0.000 0.798 115 S HN 0.482 nan 8.310 nan 0.000 0.488 116 E N 1.072 121.322 120.200 0.083 0.000 2.170 116 E HA 0.090 4.440 4.350 0.000 0.000 0.191 116 E C 1.973 178.702 176.600 0.216 0.000 0.981 116 E CA 0.523 57.003 56.400 0.134 0.000 0.830 116 E CB -0.259 29.521 29.700 0.133 0.000 0.775 116 E HN 0.460 nan 8.360 nan 0.000 0.470 117 M N 0.741 120.459 119.600 0.197 0.000 2.099 117 M HA -0.127 4.353 4.480 0.000 0.000 0.262 117 M C 2.259 178.699 176.300 0.233 0.000 1.067 117 M CA 1.314 56.782 55.300 0.279 0.000 1.124 117 M CB -0.970 31.771 32.600 0.234 0.000 1.353 117 M HN 0.037 nan 8.290 nan 0.000 0.410 118 E N 0.617 120.895 120.200 0.130 0.000 2.171 118 E HA -0.231 4.120 4.350 0.000 0.000 0.197 118 E C 2.107 178.700 176.600 -0.012 0.000 0.997 118 E CA 1.546 57.986 56.400 0.067 0.000 0.810 118 E CB -0.151 29.570 29.700 0.035 0.000 0.738 118 E HN 0.356 nan 8.360 nan 0.000 0.467 119 R N -1.416 119.047 120.500 -0.061 0.000 2.120 119 R HA -0.131 4.209 4.340 0.000 0.000 0.234 119 R C 1.145 177.126 176.300 -0.531 0.000 1.123 119 R CA 1.627 57.560 56.100 -0.279 0.000 0.975 119 R CB -0.076 30.034 30.300 -0.317 0.000 0.866 119 R HN 0.263 nan 8.270 nan 0.000 0.446 120 F N -2.056 117.777 119.950 -0.195 0.000 2.592 120 F HA 0.271 4.798 4.527 0.000 0.000 0.280 120 F C -0.055 175.333 175.800 -0.687 0.000 1.083 120 F CA -0.210 57.497 58.000 -0.489 0.000 1.365 120 F CB 0.593 39.176 39.000 -0.694 0.000 1.100 120 F HN -0.209 nan 8.300 nan 0.000 0.633 121 F N 1.631 121.688 119.950 0.178 0.000 2.513 121 F HA 0.491 5.019 4.527 0.000 0.000 0.358 121 F C -2.355 173.480 175.800 0.059 0.000 1.118 121 F CA -3.068 54.995 58.000 0.105 0.000 1.037 121 F CB 0.223 39.280 39.000 0.096 0.000 1.276 121 F HN -0.250 nan 8.300 nan 0.000 0.446 122 P HA 0.000 nan 4.420 nan 0.000 0.216 122 P CA 0.000 63.165 63.100 0.108 0.000 0.800 122 P CB 0.000 31.741 31.700 0.068 0.000 0.726