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_G 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 0.000 177.675 177.584 0.151 0.000 1.274 60 A CA 0.000 52.093 52.037 0.093 0.000 0.836 60 A CB 0.000 19.055 19.000 0.092 0.000 0.831 61 F N 1.420 121.366 119.950 -0.007 0.000 2.547 61 F HA 0.663 5.190 4.527 -0.001 0.000 0.316 61 F C -0.800 175.000 175.800 -0.001 0.000 1.121 61 F CA -0.792 57.201 58.000 -0.011 0.000 0.911 61 F CB 1.550 40.522 39.000 -0.045 0.000 1.179 61 F HN 0.057 nan 8.300 nan 0.000 0.443 62 N N 4.756 123.197 118.700 -0.433 0.000 2.518 62 N HA 0.113 4.853 4.740 -0.001 0.000 0.254 62 N C 0.424 175.780 175.510 -0.257 0.000 0.979 62 N CA -0.115 52.806 53.050 -0.214 0.000 0.930 62 N CB 1.700 40.092 38.487 -0.160 0.000 1.152 62 N HN 0.808 nan 8.380 nan 0.000 0.505 63 Q N 2.007 121.841 119.800 0.056 0.000 2.119 63 Q HA -0.008 4.332 4.340 -0.001 0.000 0.201 63 Q C 1.075 177.171 176.000 0.160 0.000 0.972 63 Q CA 1.914 57.841 55.803 0.207 0.000 0.847 63 Q CB -0.043 28.837 28.738 0.237 0.000 0.903 63 Q HN 0.640 nan 8.270 nan 0.000 0.433 64 T N 0.899 115.501 114.554 0.080 0.000 2.708 64 T HA -0.115 4.234 4.350 -0.001 0.000 0.266 64 T C 1.370 176.091 174.700 0.035 0.000 1.037 64 T CA 1.367 63.502 62.100 0.058 0.000 1.146 64 T CB -0.183 68.703 68.868 0.031 0.000 0.865 64 T HN 0.297 nan 8.240 nan 0.000 0.435 65 E N 0.607 120.805 120.200 -0.003 0.000 2.110 65 E HA -0.064 4.286 4.350 -0.001 0.000 0.193 65 E C 1.852 178.439 176.600 -0.022 0.000 0.988 65 E CA 0.755 57.136 56.400 -0.032 0.000 0.804 65 E CB -0.506 29.152 29.700 -0.070 0.000 0.745 65 E HN 0.552 nan 8.360 nan 0.000 0.458 66 F N 2.652 122.509 119.950 -0.155 0.000 2.095 66 F HA -0.219 4.308 4.527 -0.001 0.000 0.298 66 F C 1.858 177.646 175.800 -0.021 0.000 1.104 66 F CA 1.508 59.446 58.000 -0.104 0.000 1.232 66 F CB -0.127 38.825 39.000 -0.080 0.000 0.987 66 F HN -0.023 nan 8.300 nan 0.000 0.475 67 N N 0.814 119.585 118.700 0.118 0.000 2.166 67 N HA -0.167 4.573 4.740 -0.001 0.000 0.186 67 N C 1.731 177.197 175.510 -0.073 0.000 1.019 67 N CA 1.382 54.446 53.050 0.024 0.000 0.856 67 N CB -0.413 38.139 38.487 0.109 0.000 0.993 67 N HN 0.409 nan 8.380 nan 0.000 0.426 68 K N 0.478 120.844 120.400 -0.057 0.000 2.009 68 K HA -0.118 4.201 4.320 -0.001 0.000 0.210 68 K C 1.977 178.515 176.600 -0.104 0.000 1.049 68 K CA 0.862 57.110 56.287 -0.065 0.000 0.929 68 K CB -0.336 32.136 32.500 -0.046 0.000 0.714 68 K HN 0.019 nan 8.250 nan 0.000 0.440 69 L N 1.373 122.509 121.223 -0.146 0.000 2.017 69 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 69 L C 2.126 178.869 176.870 -0.212 0.000 1.073 69 L CA 1.321 56.061 54.840 -0.167 0.000 0.745 69 L CB -0.638 41.313 42.059 -0.180 0.000 0.894 69 L HN 0.124 nan 8.230 nan 0.000 0.432 70 L N -0.921 120.100 121.223 -0.337 0.000 1.990 70 L HA -0.229 4.111 4.340 -0.001 0.000 0.213 70 L C 2.361 179.132 176.870 -0.165 0.000 1.072 70 L CA 2.039 56.687 54.840 -0.320 0.000 0.755 70 L CB -0.956 40.832 42.059 -0.451 0.000 0.889 70 L HN 0.360 nan 8.230 nan 0.000 0.432 71 L N -0.279 120.868 121.223 -0.125 0.000 2.046 71 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 71 L C 2.558 179.388 176.870 -0.066 0.000 1.077 71 L CA 2.005 56.800 54.840 -0.076 0.000 0.747 71 L CB -0.821 41.206 42.059 -0.054 0.000 0.896 71 L HN 0.538 nan 8.230 nan 0.000 0.432 72 E N -1.208 118.949 120.200 -0.072 0.000 2.085 72 E HA -0.257 4.092 4.350 -0.001 0.000 0.194 72 E C 2.228 178.795 176.600 -0.054 0.000 0.994 72 E CA 1.771 58.137 56.400 -0.057 0.000 0.801 72 E CB -0.127 29.539 29.700 -0.057 0.000 0.743 72 E HN 0.651 nan 8.360 nan 0.000 0.453 73 C N 0.164 119.422 119.300 -0.069 0.000 2.432 73 C HA -0.137 4.322 4.460 -0.001 0.000 0.277 73 C C 2.810 177.773 174.990 -0.044 0.000 1.249 73 C CA 1.094 60.078 59.018 -0.058 0.000 1.725 73 C CB -1.093 26.603 27.740 -0.073 0.000 2.028 73 C HN 0.562 nan 8.230 nan 0.000 0.477 74 V N -0.598 119.287 119.914 -0.049 0.000 2.453 74 V HA -0.076 4.043 4.120 -0.001 0.000 0.247 74 V C 2.123 178.201 176.094 -0.026 0.000 1.048 74 V CA 1.991 64.270 62.300 -0.034 0.000 1.049 74 V CB -1.207 30.595 31.823 -0.035 0.000 0.672 74 V HN 0.376 nan 8.190 nan 0.000 0.457 75 V N 0.369 120.265 119.914 -0.029 0.000 2.307 75 V HA -0.212 3.907 4.120 -0.001 0.000 0.245 75 V C 2.705 178.789 176.094 -0.016 0.000 1.045 75 V CA 2.546 64.833 62.300 -0.022 0.000 1.024 75 V CB -0.821 30.987 31.823 -0.025 0.000 0.651 75 V HN 0.586 nan 8.190 nan 0.000 0.449 76 K N -0.247 120.141 120.400 -0.020 0.000 2.057 76 K HA -0.183 4.137 4.320 -0.001 0.000 0.207 76 K C 2.232 178.826 176.600 -0.009 0.000 1.049 76 K CA 1.935 58.213 56.287 -0.015 0.000 0.931 76 K CB -0.269 32.219 32.500 -0.019 0.000 0.714 76 K HN 0.477 nan 8.250 nan 0.000 0.440 77 T N 0.698 115.245 114.554 -0.011 0.000 2.708 77 T HA -0.178 4.171 4.350 -0.001 0.000 0.266 77 T C 1.716 176.417 174.700 0.002 0.000 1.037 77 T CA 1.544 63.641 62.100 -0.005 0.000 1.146 77 T CB -0.227 68.636 68.868 -0.008 0.000 0.865 77 T HN 0.266 nan 8.240 nan 0.000 0.435 78 Q N 1.206 121.006 119.800 0.000 0.000 2.084 78 Q HA -0.044 4.296 4.340 -0.001 0.000 0.202 78 Q C 2.459 178.468 176.000 0.014 0.000 0.978 78 Q CA 1.951 57.758 55.803 0.006 0.000 0.844 78 Q CB -0.926 27.813 28.738 0.002 0.000 0.898 78 Q HN 0.401 nan 8.270 nan 0.000 0.426 79 S N -0.997 114.708 115.700 0.010 0.000 2.368 79 S HA -0.095 4.374 4.470 -0.001 0.000 0.224 79 S C 1.932 176.544 174.600 0.020 0.000 1.029 79 S CA 1.351 59.560 58.200 0.015 0.000 0.988 79 S CB -0.315 62.889 63.200 0.007 0.000 0.838 79 S HN 0.544 nan 8.310 nan 0.000 0.462 80 S N 0.641 116.350 115.700 0.014 0.000 2.383 80 S HA -0.022 4.448 4.470 -0.001 0.000 0.227 80 S C 1.871 176.485 174.600 0.024 0.000 1.026 80 S CA 1.127 59.336 58.200 0.014 0.000 0.981 80 S CB -0.376 62.829 63.200 0.007 0.000 0.818 80 S HN 0.391 nan 8.310 nan 0.000 0.472 81 V N 2.062 121.992 119.914 0.026 0.000 2.427 81 V HA -0.152 3.967 4.120 -0.001 0.000 0.248 81 V C 2.648 178.776 176.094 0.057 0.000 1.051 81 V CA 1.507 63.827 62.300 0.035 0.000 1.048 81 V CB -1.154 30.685 31.823 0.027 0.000 0.666 81 V HN 0.529 nan 8.190 nan 0.000 0.456 82 A N -0.066 122.792 122.820 0.063 0.000 1.908 82 A HA -0.240 4.080 4.320 -0.001 0.000 0.218 82 A C 2.299 179.964 177.584 0.135 0.000 1.181 82 A CA 1.894 53.997 52.037 0.110 0.000 0.627 82 A CB -0.388 18.673 19.000 0.101 0.000 0.818 82 A HN 0.520 nan 8.150 nan 0.000 0.445 83 K N -0.539 119.905 120.400 0.074 0.000 2.057 83 K HA -0.038 4.281 4.320 -0.001 0.000 0.206 83 K C 1.899 178.524 176.600 0.041 0.000 1.050 83 K CA 1.385 57.697 56.287 0.042 0.000 0.935 83 K CB -0.436 32.074 32.500 0.017 0.000 0.715 83 K HN 0.557 nan 8.250 nan 0.000 0.439 84 I N 1.269 121.867 120.570 0.046 0.000 2.163 84 I HA -0.301 3.869 4.170 -0.001 0.000 0.243 84 I C 2.455 178.612 176.117 0.067 0.000 1.085 84 I CA 0.789 62.114 61.300 0.042 0.000 1.347 84 I CB -0.307 37.714 38.000 0.035 0.000 1.044 84 I HN 0.046 nan 8.210 nan 0.000 0.408 85 L N 1.171 122.458 121.223 0.107 0.000 2.042 85 L HA -0.149 4.191 4.340 -0.001 0.000 0.210 85 L C 2.371 179.381 176.870 0.232 0.000 1.076 85 L CA 2.312 57.250 54.840 0.162 0.000 0.749 85 L CB -1.251 40.917 42.059 0.181 0.000 0.893 85 L HN 0.235 nan 8.230 nan 0.000 0.432 86 G N -0.269 108.661 108.800 0.216 0.000 2.459 86 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.217 86 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.217 86 G C 1.638 176.512 174.900 -0.044 0.000 1.183 86 G CA 1.267 46.343 45.100 -0.041 0.000 0.776 86 G HN 0.474 nan 8.290 nan 0.000 0.552 87 I N 0.478 121.038 120.570 -0.017 0.000 2.226 87 I HA -0.134 4.036 4.170 -0.001 0.000 0.245 87 I C 2.779 178.895 176.117 -0.001 0.000 1.100 87 I CA 1.094 62.384 61.300 -0.017 0.000 1.374 87 I CB -0.215 37.781 38.000 -0.008 0.000 1.057 87 I HN 0.137 nan 8.210 nan 0.000 0.413 88 E N 0.730 120.942 120.200 0.020 0.000 2.110 88 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 88 E C 2.323 178.913 176.600 -0.018 0.000 0.988 88 E CA 1.674 58.077 56.400 0.004 0.000 0.804 88 E CB -0.306 29.402 29.700 0.014 0.000 0.745 88 E HN 0.539 nan 8.360 nan 0.000 0.458 89 S N 0.307 116.036 115.700 0.049 0.000 2.447 89 S HA -0.051 4.419 4.470 -0.001 0.000 0.233 89 S C 1.946 176.557 174.600 0.018 0.000 1.006 89 S CA 0.558 58.805 58.200 0.078 0.000 0.957 89 S CB -0.266 63.063 63.200 0.216 0.000 0.773 89 S HN 0.193 nan 8.310 nan 0.000 0.507 90 L N 1.235 122.450 121.223 -0.013 0.000 2.567 90 L HA 0.244 4.584 4.340 -0.001 0.000 0.225 90 L C 1.228 178.072 176.870 -0.043 0.000 1.119 90 L CA -0.185 54.639 54.840 -0.028 0.000 0.871 90 L CB -0.283 41.755 42.059 -0.035 0.000 1.036 90 L HN 0.255 nan 8.230 nan 0.000 0.459 91 S N 1.011 116.667 115.700 -0.074 0.000 2.552 91 S HA 0.038 4.508 4.470 -0.001 0.000 0.289 91 S C -0.959 173.567 174.600 -0.123 0.000 1.304 91 S CA -1.111 57.035 58.200 -0.090 0.000 1.063 91 S CB 0.802 63.899 63.200 -0.172 0.000 0.848 91 S HN 0.086 nan 8.310 nan 0.000 0.499 92 P HA -0.144 nan 4.420 nan 0.000 0.220 92 P C 0.912 178.213 177.300 0.002 0.000 1.148 92 P CA 1.208 64.311 63.100 0.005 0.000 0.803 92 P CB -0.278 31.451 31.700 0.049 0.000 0.782 93 H N -0.273 118.786 119.070 -0.019 0.000 2.547 93 H HA 0.135 4.691 4.556 -0.001 0.000 0.266 93 H C 1.037 176.353 175.328 -0.020 0.000 0.988 93 H CA 0.751 56.786 56.048 -0.021 0.000 1.147 93 H CB -0.487 29.253 29.762 -0.037 0.000 1.365 93 H HN 0.109 nan 8.280 nan 0.000 0.589 94 V N -1.459 118.245 119.914 -0.351 0.000 3.502 94 V HA 0.209 4.328 4.120 -0.001 0.000 0.288 94 V C 0.877 176.959 176.094 -0.020 0.000 1.461 94 V CA 0.011 62.193 62.300 -0.197 0.000 1.029 94 V CB 0.009 31.609 31.823 -0.371 0.000 0.843 94 V HN 0.340 nan 8.190 nan 0.000 0.438 95 S N 1.272 116.950 115.700 -0.037 0.000 2.549 95 S HA 0.502 4.971 4.470 -0.001 0.000 0.286 95 S C 1.425 176.042 174.600 0.029 0.000 1.314 95 S CA 0.785 58.989 58.200 0.007 0.000 1.062 95 S CB 0.528 63.727 63.200 -0.002 0.000 0.865 95 S HN 2.075 nan 8.310 nan 0.000 0.498 96 G N 1.875 110.697 108.800 0.037 0.000 2.253 96 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.251 96 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.251 96 G C 0.065 174.994 174.900 0.048 0.000 0.998 96 G CA 0.133 45.254 45.100 0.036 0.000 0.621 96 G HN 0.904 nan 8.290 nan 0.000 0.524 97 N N 0.990 119.738 118.700 0.081 0.000 2.439 97 N HA 0.501 5.241 4.740 -0.001 0.000 0.249 97 N C 1.514 177.074 175.510 0.083 0.000 1.003 97 N CA 0.541 53.655 53.050 0.107 0.000 0.942 97 N CB 1.365 39.996 38.487 0.241 0.000 1.115 97 N HN 0.400 nan 8.380 nan 0.000 0.505 98 S N 3.064 118.767 115.700 0.005 0.000 2.458 98 S HA -0.027 4.443 4.470 -0.001 0.000 0.223 98 S C 1.641 176.194 174.600 -0.079 0.000 1.019 98 S CA 0.349 58.542 58.200 -0.012 0.000 0.937 98 S CB -0.053 63.135 63.200 -0.020 0.000 0.788 98 S HN 0.588 nan 8.310 nan 0.000 0.511 99 K N 0.399 120.679 120.400 -0.201 0.000 2.189 99 K HA -0.119 4.200 4.320 -0.001 0.000 0.207 99 K C 0.072 176.371 176.600 -0.502 0.000 1.046 99 K CA 1.519 57.553 56.287 -0.422 0.000 0.928 99 K CB -0.262 31.840 32.500 -0.662 0.000 0.720 99 K HN 0.527 nan 8.250 nan 0.000 0.458 100 F N 0.655 120.601 119.950 -0.008 0.000 2.708 100 F HA 0.260 4.787 4.527 -0.001 0.000 0.300 100 F C 0.202 176.008 175.800 0.009 0.000 1.118 100 F CA -0.532 57.464 58.000 -0.007 0.000 1.307 100 F CB 0.205 39.192 39.000 -0.021 0.000 0.986 100 F HN -0.057 nan 8.300 nan 0.000 0.522 101 E N -0.157 120.116 120.200 0.122 0.000 2.338 101 E HA -0.052 4.298 4.350 -0.001 0.000 0.272 101 E C 0.916 177.593 176.600 0.128 0.000 1.029 101 E CA -0.214 56.255 56.400 0.115 0.000 0.872 101 E CB 0.636 30.376 29.700 0.067 0.000 1.015 101 E HN 0.344 nan 8.360 nan 0.000 0.417 102 Y N 4.559 124.880 120.300 0.035 0.000 2.069 102 Y HA -0.338 4.212 4.550 -0.001 0.000 0.278 102 Y C 1.925 177.837 175.900 0.020 0.000 1.175 102 Y CA 2.567 60.685 58.100 0.029 0.000 1.134 102 Y CB -0.448 38.024 38.460 0.020 0.000 0.965 102 Y HN 0.725 nan 8.280 nan 0.000 0.498 103 A N 0.392 123.262 122.820 0.084 0.000 1.883 103 A HA -0.264 4.056 4.320 -0.001 0.000 0.217 103 A C 2.159 179.702 177.584 -0.068 0.000 1.186 103 A CA 2.042 54.075 52.037 -0.007 0.000 0.624 103 A CB -0.983 18.049 19.000 0.053 0.000 0.822 103 A HN 0.711 nan 8.150 nan 0.000 0.444 104 N N -0.545 118.132 118.700 -0.039 0.000 2.120 104 N HA -0.148 4.592 4.740 -0.001 0.000 0.188 104 N C 1.879 177.339 175.510 -0.083 0.000 1.024 104 N CA 1.815 54.832 53.050 -0.055 0.000 0.852 104 N CB -0.292 38.166 38.487 -0.048 0.000 1.003 104 N HN 0.534 nan 8.380 nan 0.000 0.424 105 M N 0.536 120.078 119.600 -0.098 0.000 2.132 105 M HA -0.089 4.391 4.480 -0.001 0.000 0.263 105 M C 2.310 178.520 176.300 -0.150 0.000 1.065 105 M CA 1.013 56.252 55.300 -0.103 0.000 1.122 105 M CB -0.266 32.295 32.600 -0.064 0.000 1.365 105 M HN -0.082 nan 8.290 nan 0.000 0.411 106 V N 0.616 120.379 119.914 -0.252 0.000 2.332 106 V HA -0.282 3.838 4.120 -0.001 0.000 0.248 106 V C 2.246 178.264 176.094 -0.126 0.000 1.055 106 V CA 2.129 64.285 62.300 -0.240 0.000 1.038 106 V CB -0.789 30.837 31.823 -0.330 0.000 0.651 106 V HN 0.530 nan 8.190 nan 0.000 0.450 107 E N 0.069 120.208 120.200 -0.100 0.000 2.051 107 E HA -0.287 4.063 4.350 -0.001 0.000 0.192 107 E C 1.884 178.453 176.600 -0.052 0.000 0.991 107 E CA 1.827 58.190 56.400 -0.062 0.000 0.799 107 E CB -0.113 29.557 29.700 -0.049 0.000 0.748 107 E HN 0.658 nan 8.360 nan 0.000 0.449 108 D N 0.173 120.538 120.400 -0.058 0.000 2.104 108 D HA -0.176 4.464 4.640 -0.001 0.000 0.194 108 D C 1.923 178.202 176.300 -0.035 0.000 0.994 108 D CA 1.381 55.354 54.000 -0.045 0.000 0.830 108 D CB -0.078 40.691 40.800 -0.051 0.000 0.959 108 D HN 0.229 nan 8.370 nan 0.000 0.452 109 I N 0.145 120.688 120.570 -0.044 0.000 2.179 109 I HA -0.256 3.913 4.170 -0.001 0.000 0.242 109 I C 2.412 178.516 176.117 -0.022 0.000 1.088 109 I CA 1.109 62.390 61.300 -0.032 0.000 1.357 109 I CB -0.135 37.836 38.000 -0.047 0.000 1.051 109 I HN -0.059 nan 8.210 nan 0.000 0.409 110 R N 0.466 120.948 120.500 -0.030 0.000 2.096 110 R HA -0.176 4.164 4.340 -0.001 0.000 0.235 110 R C 2.216 178.513 176.300 -0.005 0.000 1.127 110 R CA 1.420 57.510 56.100 -0.017 0.000 0.968 110 R CB -0.228 30.059 30.300 -0.022 0.000 0.861 110 R HN 0.431 nan 8.270 nan 0.000 0.440 111 E N 0.250 120.445 120.200 -0.010 0.000 2.058 111 E HA -0.260 4.089 4.350 -0.001 0.000 0.194 111 E C 1.893 178.498 176.600 0.007 0.000 0.997 111 E CA 1.324 57.722 56.400 -0.003 0.000 0.801 111 E CB 0.010 29.704 29.700 -0.010 0.000 0.746 111 E HN 0.037 nan 8.360 nan 0.000 0.450 112 K N 0.873 121.277 120.400 0.006 0.000 2.057 112 K HA -0.129 4.191 4.320 -0.001 0.000 0.207 112 K C 1.919 178.538 176.600 0.031 0.000 1.049 112 K CA 1.007 57.304 56.287 0.017 0.000 0.931 112 K CB -0.395 32.113 32.500 0.013 0.000 0.714 112 K HN -0.052 nan 8.250 nan 0.000 0.440 113 V N 0.654 120.584 119.914 0.028 0.000 2.295 113 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 113 V C 2.145 178.273 176.094 0.057 0.000 1.049 113 V CA 2.198 64.523 62.300 0.041 0.000 1.024 113 V CB -0.666 31.172 31.823 0.026 0.000 0.648 113 V HN 0.380 nan 8.190 nan 0.000 0.447 114 S N 1.015 116.740 115.700 0.042 0.000 2.365 114 S HA -0.245 4.225 4.470 -0.001 0.000 0.225 114 S C 2.180 176.815 174.600 0.059 0.000 1.039 114 S CA 1.909 60.138 58.200 0.048 0.000 1.033 114 S CB -0.547 62.671 63.200 0.029 0.000 0.887 114 S HN 0.826 nan 8.310 nan 0.000 0.447 115 S N 1.496 117.224 115.700 0.047 0.000 2.406 115 S HA -0.027 4.442 4.470 -0.001 0.000 0.228 115 S C 1.617 176.255 174.600 0.064 0.000 1.020 115 S CA 0.655 58.881 58.200 0.042 0.000 0.965 115 S CB -0.284 62.932 63.200 0.026 0.000 0.798 115 S HN 0.354 nan 8.310 nan 0.000 0.488 116 E N 1.133 121.389 120.200 0.094 0.000 2.112 116 E HA 0.078 4.428 4.350 -0.001 0.000 0.190 116 E C 2.110 178.855 176.600 0.243 0.000 0.979 116 E CA 0.753 57.246 56.400 0.155 0.000 0.814 116 E CB -0.312 29.476 29.700 0.147 0.000 0.762 116 E HN 0.492 nan 8.360 nan 0.000 0.460 117 M N 0.463 120.191 119.600 0.214 0.000 2.132 117 M HA -0.109 4.371 4.480 -0.001 0.000 0.263 117 M C 2.200 178.671 176.300 0.286 0.000 1.065 117 M CA 1.159 56.644 55.300 0.307 0.000 1.122 117 M CB -0.896 31.835 32.600 0.218 0.000 1.365 117 M HN 0.017 nan 8.290 nan 0.000 0.411 118 E N 0.666 120.960 120.200 0.156 0.000 2.171 118 E HA -0.209 4.140 4.350 -0.001 0.000 0.197 118 E C 2.082 178.693 176.600 0.019 0.000 0.997 118 E CA 1.425 57.880 56.400 0.090 0.000 0.810 118 E CB -0.182 29.546 29.700 0.048 0.000 0.738 118 E HN 0.326 nan 8.360 nan 0.000 0.467 119 R N -1.362 119.125 120.500 -0.022 0.000 2.096 119 R HA -0.113 4.227 4.340 -0.001 0.000 0.235 119 R C 1.189 177.203 176.300 -0.476 0.000 1.127 119 R CA 1.594 57.548 56.100 -0.242 0.000 0.968 119 R CB -0.122 30.015 30.300 -0.272 0.000 0.861 119 R HN 0.275 nan 8.270 nan 0.000 0.440 120 F N -1.913 117.939 119.950 -0.163 0.000 2.717 120 F HA 0.271 4.798 4.527 -0.000 0.000 0.297 120 F C -0.265 175.016 175.800 -0.864 0.000 1.113 120 F CA -0.146 57.545 58.000 -0.514 0.000 1.319 120 F CB 0.734 39.351 39.000 -0.639 0.000 1.097 120 F HN -0.195 nan 8.300 nan 0.000 0.595 121 F N 0.699 120.737 119.950 0.147 0.000 2.579 121 F HA 0.484 5.010 4.527 -0.001 0.000 0.325 121 F C -2.397 173.432 175.800 0.048 0.000 1.162 121 F CA -2.698 55.357 58.000 0.091 0.000 0.946 121 F CB 0.506 39.560 39.000 0.090 0.000 1.211 121 F HN -0.274 nan 8.300 nan 0.000 0.447 122 P HA 0.000 nan 4.420 nan 0.000 0.216 122 P CA 0.000 63.161 63.100 0.102 0.000 0.800 122 P CB 0.000 31.738 31.700 0.063 0.000 0.726