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_H 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 0.000 177.690 177.584 0.177 0.000 1.274 60 A CA 0.000 52.098 52.037 0.102 0.000 0.836 60 A CB 0.000 19.035 19.000 0.058 0.000 0.831 61 F N 1.793 121.749 119.950 0.011 0.000 2.588 61 F HA 0.667 5.194 4.527 -0.000 0.000 0.314 61 F C -0.811 174.999 175.800 0.016 0.000 1.134 61 F CA -0.277 57.732 58.000 0.015 0.000 0.961 61 F CB 1.834 40.830 39.000 -0.007 0.000 1.239 61 F HN 0.628 nan 8.300 nan 0.000 0.448 62 N N 4.100 122.625 118.700 -0.291 0.000 2.479 62 N HA 0.206 4.946 4.740 -0.000 0.000 0.261 62 N C 0.381 175.806 175.510 -0.141 0.000 0.979 62 N CA -0.347 52.637 53.050 -0.110 0.000 0.930 62 N CB 1.697 40.127 38.487 -0.095 0.000 1.172 62 N HN 0.694 nan 8.380 nan 0.000 0.499 63 Q N 1.569 121.431 119.800 0.103 0.000 2.119 63 Q HA -0.064 4.276 4.340 -0.000 0.000 0.201 63 Q C 1.035 177.117 176.000 0.137 0.000 0.972 63 Q CA 1.974 57.883 55.803 0.176 0.000 0.847 63 Q CB -0.074 28.768 28.738 0.173 0.000 0.903 63 Q HN 0.769 nan 8.270 nan 0.000 0.433 64 T N 0.574 115.174 114.554 0.077 0.000 2.708 64 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 64 T C 1.409 176.137 174.700 0.046 0.000 1.037 64 T CA 1.296 63.432 62.100 0.060 0.000 1.146 64 T CB -0.225 68.662 68.868 0.033 0.000 0.865 64 T HN 0.259 nan 8.240 nan 0.000 0.435 65 E N 0.595 120.801 120.200 0.010 0.000 2.110 65 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 65 E C 1.837 178.426 176.600 -0.019 0.000 0.988 65 E CA 0.653 57.038 56.400 -0.024 0.000 0.804 65 E CB -0.467 29.195 29.700 -0.064 0.000 0.745 65 E HN 0.533 nan 8.360 nan 0.000 0.458 66 F N 2.738 122.595 119.950 -0.155 0.000 2.069 66 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 66 F C 1.892 177.669 175.800 -0.038 0.000 1.113 66 F CA 1.506 59.433 58.000 -0.122 0.000 1.214 66 F CB -0.183 38.749 39.000 -0.114 0.000 0.978 66 F HN -0.018 nan 8.300 nan 0.000 0.474 67 N N 0.714 119.562 118.700 0.246 0.000 2.166 67 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 67 N C 1.776 177.290 175.510 0.007 0.000 1.019 67 N CA 1.353 54.487 53.050 0.141 0.000 0.856 67 N CB -0.398 38.177 38.487 0.147 0.000 0.993 67 N HN 0.399 nan 8.380 nan 0.000 0.426 68 K N 0.447 120.841 120.400 -0.011 0.000 2.009 68 K HA -0.115 4.205 4.320 -0.000 0.000 0.210 68 K C 1.955 178.508 176.600 -0.078 0.000 1.049 68 K CA 0.841 57.105 56.287 -0.038 0.000 0.929 68 K CB -0.303 32.177 32.500 -0.033 0.000 0.714 68 K HN 0.006 nan 8.250 nan 0.000 0.440 69 L N 1.337 122.484 121.223 -0.128 0.000 2.017 69 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 69 L C 2.089 178.847 176.870 -0.188 0.000 1.073 69 L CA 1.369 56.112 54.840 -0.163 0.000 0.745 69 L CB -0.691 41.240 42.059 -0.213 0.000 0.894 69 L HN 0.145 nan 8.230 nan 0.000 0.432 70 L N -1.030 120.034 121.223 -0.266 0.000 2.012 70 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 70 L C 2.336 179.143 176.870 -0.106 0.000 1.073 70 L CA 1.908 56.611 54.840 -0.228 0.000 0.748 70 L CB -0.944 40.965 42.059 -0.250 0.000 0.891 70 L HN 0.336 nan 8.230 nan 0.000 0.431 71 L N -0.159 121.022 121.223 -0.070 0.000 2.046 71 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 71 L C 2.556 179.400 176.870 -0.042 0.000 1.077 71 L CA 2.013 56.829 54.840 -0.040 0.000 0.747 71 L CB -0.849 41.197 42.059 -0.022 0.000 0.896 71 L HN 0.555 nan 8.230 nan 0.000 0.432 72 E N -1.281 118.887 120.200 -0.052 0.000 2.085 72 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 72 E C 2.248 178.821 176.600 -0.045 0.000 0.994 72 E CA 1.807 58.179 56.400 -0.046 0.000 0.801 72 E CB -0.136 29.534 29.700 -0.051 0.000 0.743 72 E HN 0.642 nan 8.360 nan 0.000 0.453 73 C N 0.094 119.358 119.300 -0.060 0.000 2.436 73 C HA -0.138 4.322 4.460 -0.000 0.000 0.277 73 C C 2.815 177.783 174.990 -0.036 0.000 1.241 73 C CA 1.109 60.096 59.018 -0.052 0.000 1.721 73 C CB -1.044 26.654 27.740 -0.070 0.000 2.043 73 C HN 0.583 nan 8.230 nan 0.000 0.472 74 V N -0.463 119.429 119.914 -0.035 0.000 2.453 74 V HA -0.088 4.032 4.120 -0.000 0.000 0.247 74 V C 2.140 178.226 176.094 -0.014 0.000 1.048 74 V CA 2.070 64.357 62.300 -0.021 0.000 1.049 74 V CB -1.257 30.556 31.823 -0.017 0.000 0.672 74 V HN 0.372 nan 8.190 nan 0.000 0.457 75 V N 0.226 120.130 119.914 -0.017 0.000 2.295 75 V HA -0.247 3.872 4.120 -0.000 0.000 0.246 75 V C 2.758 178.846 176.094 -0.009 0.000 1.049 75 V CA 2.628 64.920 62.300 -0.012 0.000 1.024 75 V CB -0.896 30.918 31.823 -0.015 0.000 0.648 75 V HN 0.550 nan 8.190 nan 0.000 0.447 76 K N -0.355 120.036 120.400 -0.014 0.000 2.032 76 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 76 K C 2.292 178.888 176.600 -0.006 0.000 1.048 76 K CA 2.003 58.283 56.287 -0.012 0.000 0.927 76 K CB -0.319 32.170 32.500 -0.018 0.000 0.712 76 K HN 0.485 nan 8.250 nan 0.000 0.441 77 T N 0.658 115.208 114.554 -0.008 0.000 2.708 77 T HA -0.181 4.169 4.350 -0.000 0.000 0.266 77 T C 1.731 176.435 174.700 0.007 0.000 1.037 77 T CA 1.544 63.643 62.100 -0.002 0.000 1.146 77 T CB -0.207 68.658 68.868 -0.005 0.000 0.865 77 T HN 0.248 nan 8.240 nan 0.000 0.435 78 Q N 1.297 121.101 119.800 0.007 0.000 2.084 78 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 78 Q C 2.444 178.457 176.000 0.023 0.000 0.978 78 Q CA 2.096 57.908 55.803 0.015 0.000 0.844 78 Q CB -0.948 27.797 28.738 0.012 0.000 0.898 78 Q HN 0.403 nan 8.270 nan 0.000 0.426 79 S N -0.993 114.717 115.700 0.017 0.000 2.368 79 S HA -0.107 4.363 4.470 -0.000 0.000 0.225 79 S C 1.982 176.595 174.600 0.021 0.000 1.030 79 S CA 1.410 59.621 58.200 0.020 0.000 0.999 79 S CB -0.399 62.807 63.200 0.010 0.000 0.844 79 S HN 0.547 nan 8.310 nan 0.000 0.459 80 S N 0.611 116.320 115.700 0.014 0.000 2.368 80 S HA -0.037 4.433 4.470 -0.000 0.000 0.224 80 S C 1.879 176.492 174.600 0.022 0.000 1.029 80 S CA 1.205 59.412 58.200 0.012 0.000 0.988 80 S CB -0.435 62.768 63.200 0.005 0.000 0.838 80 S HN 0.393 nan 8.310 nan 0.000 0.462 81 V N 2.002 121.933 119.914 0.028 0.000 2.427 81 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 81 V C 2.621 178.756 176.094 0.068 0.000 1.051 81 V CA 1.555 63.879 62.300 0.040 0.000 1.048 81 V CB -1.134 30.709 31.823 0.035 0.000 0.666 81 V HN 0.530 nan 8.190 nan 0.000 0.456 82 A N -0.258 122.609 122.820 0.080 0.000 1.908 82 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 82 A C 2.303 179.960 177.584 0.123 0.000 1.181 82 A CA 1.832 53.954 52.037 0.141 0.000 0.627 82 A CB -0.409 18.669 19.000 0.129 0.000 0.818 82 A HN 0.457 nan 8.150 nan 0.000 0.445 83 K N -0.327 120.102 120.400 0.049 0.000 2.026 83 K HA -0.065 4.255 4.320 -0.000 0.000 0.208 83 K C 1.918 178.518 176.600 0.000 0.000 1.048 83 K CA 1.481 57.768 56.287 -0.000 0.000 0.929 83 K CB -0.564 31.933 32.500 -0.005 0.000 0.713 83 K HN 0.623 nan 8.250 nan 0.000 0.439 84 I N 1.057 121.641 120.570 0.024 0.000 2.226 84 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 84 I C 2.427 178.571 176.117 0.045 0.000 1.100 84 I CA 0.619 61.933 61.300 0.023 0.000 1.374 84 I CB -0.321 37.694 38.000 0.024 0.000 1.057 84 I HN 0.016 nan 8.210 nan 0.000 0.413 85 L N 1.408 122.689 121.223 0.096 0.000 2.042 85 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 85 L C 2.384 179.364 176.870 0.183 0.000 1.076 85 L CA 2.238 57.179 54.840 0.169 0.000 0.749 85 L CB -1.353 40.860 42.059 0.256 0.000 0.893 85 L HN 0.217 nan 8.230 nan 0.000 0.432 86 G N -0.356 108.475 108.800 0.052 0.000 2.459 86 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 86 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 86 G C 1.663 176.496 174.900 -0.112 0.000 1.183 86 G CA 1.266 46.213 45.100 -0.255 0.000 0.776 86 G HN 0.474 nan 8.290 nan 0.000 0.552 87 I N 0.370 120.904 120.570 -0.060 0.000 2.226 87 I HA -0.118 4.052 4.170 -0.000 0.000 0.245 87 I C 2.770 178.881 176.117 -0.010 0.000 1.100 87 I CA 1.036 62.314 61.300 -0.036 0.000 1.374 87 I CB -0.135 37.851 38.000 -0.023 0.000 1.057 87 I HN 0.096 nan 8.210 nan 0.000 0.413 88 E N 0.651 120.855 120.200 0.006 0.000 2.150 88 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 88 E C 2.358 178.947 176.600 -0.018 0.000 0.985 88 E CA 1.622 58.023 56.400 0.001 0.000 0.814 88 E CB -0.249 29.450 29.700 -0.003 0.000 0.752 88 E HN 0.545 nan 8.360 nan 0.000 0.466 89 S N 0.345 116.065 115.700 0.033 0.000 2.442 89 S HA -0.066 4.404 4.470 -0.000 0.000 0.236 89 S C 1.967 176.582 174.600 0.025 0.000 1.007 89 S CA 0.616 58.856 58.200 0.066 0.000 0.965 89 S CB -0.321 62.992 63.200 0.187 0.000 0.773 89 S HN 0.195 nan 8.310 nan 0.000 0.504 90 L N 1.262 122.486 121.223 0.001 0.000 2.567 90 L HA 0.250 4.590 4.340 -0.000 0.000 0.225 90 L C 1.250 178.118 176.870 -0.003 0.000 1.119 90 L CA -0.185 54.653 54.840 -0.004 0.000 0.871 90 L CB -0.269 41.781 42.059 -0.016 0.000 1.036 90 L HN 0.231 nan 8.230 nan 0.000 0.459 91 S N 0.758 116.452 115.700 -0.010 0.000 2.544 91 S HA 0.052 4.522 4.470 -0.000 0.000 0.290 91 S C -1.222 173.397 174.600 0.032 0.000 1.276 91 S CA -1.144 57.078 58.200 0.037 0.000 1.075 91 S CB 0.864 64.118 63.200 0.090 0.000 0.849 91 S HN -0.021 nan 8.310 nan 0.000 0.494 92 P HA -0.199 nan 4.420 nan 0.000 0.218 92 P C 0.944 178.295 177.300 0.085 0.000 1.150 92 P CA 1.411 64.555 63.100 0.074 0.000 0.841 92 P CB -0.155 31.594 31.700 0.080 0.000 0.784 93 H N -1.762 117.306 119.070 -0.004 0.000 2.539 93 H HA 0.152 4.708 4.556 -0.000 0.000 0.267 93 H C 0.967 176.303 175.328 0.015 0.000 0.982 93 H CA 1.026 57.075 56.048 0.000 0.000 1.146 93 H CB -0.320 29.432 29.762 -0.015 0.000 1.382 93 H HN 0.159 nan 8.280 nan 0.000 0.577 94 V N -2.130 117.585 119.914 -0.331 0.000 3.359 94 V HA 0.215 4.335 4.120 -0.000 0.000 0.270 94 V C 0.804 176.884 176.094 -0.025 0.000 1.583 94 V CA 0.142 62.325 62.300 -0.195 0.000 1.019 94 V CB -0.046 31.556 31.823 -0.368 0.000 0.831 94 V HN 0.324 nan 8.190 nan 0.000 0.426 95 S N 1.719 117.395 115.700 -0.039 0.000 2.560 95 S HA 0.583 5.053 4.470 -0.000 0.000 0.323 95 S C 1.129 175.742 174.600 0.022 0.000 1.191 95 S CA 0.815 59.021 58.200 0.009 0.000 1.231 95 S CB -0.110 63.094 63.200 0.006 0.000 1.224 95 S HN 1.883 nan 8.310 nan 0.000 0.545 96 G N 2.439 111.261 108.800 0.036 0.000 2.901 96 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.194 96 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.194 96 G C -0.121 174.801 174.900 0.037 0.000 1.020 96 G CA -0.493 44.626 45.100 0.032 0.000 0.787 96 G HN 0.699 nan 8.290 nan 0.000 0.477 97 N N 1.630 120.368 118.700 0.064 0.000 2.419 97 N HA 0.437 5.177 4.740 -0.000 0.000 0.264 97 N C 1.549 177.071 175.510 0.021 0.000 1.031 97 N CA 0.548 53.632 53.050 0.057 0.000 0.951 97 N CB 1.624 40.206 38.487 0.158 0.000 1.101 97 N HN 0.315 nan 8.380 nan 0.000 0.488 98 S N 3.052 118.731 115.700 -0.034 0.000 2.522 98 S HA -0.026 4.444 4.470 -0.000 0.000 0.227 98 S C 1.535 176.065 174.600 -0.117 0.000 0.986 98 S CA 0.474 58.648 58.200 -0.044 0.000 0.929 98 S CB -0.029 63.150 63.200 -0.035 0.000 0.769 98 S HN 0.631 nan 8.310 nan 0.000 0.529 99 K N -0.020 120.231 120.400 -0.248 0.000 2.209 99 K HA -0.001 4.319 4.320 -0.000 0.000 0.204 99 K C -0.045 176.224 176.600 -0.551 0.000 1.048 99 K CA 1.148 57.141 56.287 -0.490 0.000 0.940 99 K CB -0.125 31.898 32.500 -0.795 0.000 0.729 99 K HN 0.514 nan 8.250 nan 0.000 0.451 100 F N 0.801 120.741 119.950 -0.016 0.000 2.698 100 F HA 0.273 4.800 4.527 -0.000 0.000 0.304 100 F C 0.198 176.004 175.800 0.011 0.000 1.108 100 F CA -0.694 57.299 58.000 -0.012 0.000 1.263 100 F CB 0.336 39.315 39.000 -0.036 0.000 1.013 100 F HN -0.132 nan 8.300 nan 0.000 0.532 101 E N 0.124 120.399 120.200 0.125 0.000 2.338 101 E HA -0.065 4.285 4.350 -0.000 0.000 0.272 101 E C 0.709 177.390 176.600 0.135 0.000 1.029 101 E CA -0.024 56.447 56.400 0.118 0.000 0.872 101 E CB 0.742 30.481 29.700 0.064 0.000 1.015 101 E HN 0.373 nan 8.360 nan 0.000 0.417 102 Y N 4.312 124.637 120.300 0.041 0.000 2.114 102 Y HA -0.312 4.237 4.550 -0.000 0.000 0.282 102 Y C 1.988 177.904 175.900 0.026 0.000 1.165 102 Y CA 2.543 60.665 58.100 0.036 0.000 1.148 102 Y CB -0.307 38.169 38.460 0.026 0.000 0.972 102 Y HN 0.691 nan 8.280 nan 0.000 0.504 103 A N 0.259 123.122 122.820 0.071 0.000 1.908 103 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 103 A C 2.130 179.668 177.584 -0.076 0.000 1.181 103 A CA 1.926 53.952 52.037 -0.018 0.000 0.627 103 A CB -0.787 18.238 19.000 0.042 0.000 0.818 103 A HN 0.593 nan 8.150 nan 0.000 0.445 104 N N -0.307 118.366 118.700 -0.046 0.000 2.120 104 N HA -0.114 4.626 4.740 -0.000 0.000 0.188 104 N C 1.781 177.239 175.510 -0.086 0.000 1.024 104 N CA 1.746 54.762 53.050 -0.058 0.000 0.852 104 N CB -0.416 38.042 38.487 -0.048 0.000 1.003 104 N HN 0.568 nan 8.380 nan 0.000 0.424 105 M N 0.028 119.565 119.600 -0.104 0.000 2.175 105 M HA -0.069 4.411 4.480 -0.000 0.000 0.264 105 M C 2.095 178.294 176.300 -0.168 0.000 1.063 105 M CA 0.873 56.109 55.300 -0.107 0.000 1.119 105 M CB -0.153 32.410 32.600 -0.061 0.000 1.377 105 M HN -0.109 nan 8.290 nan 0.000 0.415 106 V N 0.518 120.258 119.914 -0.290 0.000 2.407 106 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 106 V C 2.200 178.213 176.094 -0.135 0.000 1.055 106 V CA 2.054 64.194 62.300 -0.268 0.000 1.049 106 V CB -0.700 30.897 31.823 -0.377 0.000 0.662 106 V HN 0.511 nan 8.190 nan 0.000 0.455 107 E N -0.054 120.081 120.200 -0.107 0.000 2.058 107 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 107 E C 1.945 178.514 176.600 -0.052 0.000 0.997 107 E CA 1.680 58.042 56.400 -0.064 0.000 0.801 107 E CB -0.096 29.573 29.700 -0.051 0.000 0.746 107 E HN 0.571 nan 8.360 nan 0.000 0.450 108 D N 0.283 120.649 120.400 -0.057 0.000 2.104 108 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 108 D C 2.021 178.303 176.300 -0.031 0.000 0.994 108 D CA 1.085 55.061 54.000 -0.041 0.000 0.830 108 D CB -0.238 40.536 40.800 -0.043 0.000 0.959 108 D HN 0.275 nan 8.370 nan 0.000 0.452 109 I N 0.469 121.015 120.570 -0.041 0.000 2.179 109 I HA -0.255 3.914 4.170 -0.000 0.000 0.242 109 I C 2.517 178.624 176.117 -0.017 0.000 1.088 109 I CA 1.101 62.385 61.300 -0.028 0.000 1.357 109 I CB -0.067 37.907 38.000 -0.044 0.000 1.051 109 I HN -0.080 nan 8.210 nan 0.000 0.409 110 R N 0.217 120.701 120.500 -0.026 0.000 2.096 110 R HA -0.217 4.123 4.340 -0.000 0.000 0.235 110 R C 2.208 178.507 176.300 -0.001 0.000 1.127 110 R CA 1.511 57.603 56.100 -0.013 0.000 0.968 110 R CB -0.266 30.023 30.300 -0.020 0.000 0.861 110 R HN 0.359 nan 8.270 nan 0.000 0.440 111 E N 0.766 120.963 120.200 -0.006 0.000 2.072 111 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 111 E C 1.813 178.420 176.600 0.011 0.000 0.985 111 E CA 1.321 57.722 56.400 0.001 0.000 0.801 111 E CB 0.151 29.847 29.700 -0.006 0.000 0.750 111 E HN -0.016 nan 8.360 nan 0.000 0.452 112 K N -0.011 120.395 120.400 0.010 0.000 2.057 112 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 112 K C 1.836 178.457 176.600 0.035 0.000 1.049 112 K CA 1.471 57.770 56.287 0.020 0.000 0.931 112 K CB -0.513 31.997 32.500 0.017 0.000 0.714 112 K HN 0.053 nan 8.250 nan 0.000 0.440 113 V N 0.511 120.445 119.914 0.033 0.000 2.255 113 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 113 V C 2.299 178.431 176.094 0.064 0.000 1.051 113 V CA 2.157 64.486 62.300 0.048 0.000 1.018 113 V CB -0.779 31.064 31.823 0.034 0.000 0.641 113 V HN 0.409 nan 8.190 nan 0.000 0.445 114 S N 0.363 116.092 115.700 0.049 0.000 2.372 114 S HA -0.258 4.212 4.470 -0.000 0.000 0.227 114 S C 2.265 176.903 174.600 0.064 0.000 1.044 114 S CA 2.130 60.362 58.200 0.054 0.000 1.050 114 S CB -0.420 62.800 63.200 0.034 0.000 0.901 114 S HN 0.836 nan 8.310 nan 0.000 0.447 115 S N 0.836 116.567 115.700 0.051 0.000 2.428 115 S HA -0.008 4.461 4.470 -0.000 0.000 0.230 115 S C 1.618 176.257 174.600 0.064 0.000 1.014 115 S CA 0.686 58.912 58.200 0.044 0.000 0.957 115 S CB -0.266 62.950 63.200 0.027 0.000 0.784 115 S HN 0.409 nan 8.310 nan 0.000 0.499 116 E N 1.026 121.284 120.200 0.096 0.000 2.112 116 E HA 0.038 4.388 4.350 -0.000 0.000 0.190 116 E C 2.153 178.906 176.600 0.255 0.000 0.979 116 E CA 0.805 57.301 56.400 0.159 0.000 0.814 116 E CB -0.300 29.491 29.700 0.152 0.000 0.762 116 E HN 0.522 nan 8.360 nan 0.000 0.460 117 M N 0.494 120.228 119.600 0.223 0.000 2.099 117 M HA -0.126 4.354 4.480 -0.000 0.000 0.262 117 M C 2.196 178.669 176.300 0.288 0.000 1.067 117 M CA 1.222 56.710 55.300 0.313 0.000 1.124 117 M CB -0.865 31.874 32.600 0.233 0.000 1.353 117 M HN 0.006 nan 8.290 nan 0.000 0.410 118 E N 0.589 120.886 120.200 0.161 0.000 2.160 118 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 118 E C 2.056 178.667 176.600 0.019 0.000 0.991 118 E CA 1.269 57.726 56.400 0.096 0.000 0.810 118 E CB -0.184 29.547 29.700 0.053 0.000 0.742 118 E HN 0.313 nan 8.360 nan 0.000 0.466 119 R N -1.199 119.283 120.500 -0.030 0.000 2.120 119 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 119 R C 1.109 177.119 176.300 -0.483 0.000 1.123 119 R CA 1.484 57.430 56.100 -0.256 0.000 0.975 119 R CB -0.107 30.005 30.300 -0.314 0.000 0.866 119 R HN 0.263 nan 8.270 nan 0.000 0.446 120 F N -1.682 118.157 119.950 -0.185 0.000 2.694 120 F HA 0.275 4.802 4.527 -0.000 0.000 0.292 120 F C -0.144 175.196 175.800 -0.768 0.000 1.121 120 F CA -0.128 57.563 58.000 -0.515 0.000 1.352 120 F CB 0.657 39.240 39.000 -0.695 0.000 1.107 120 F HN -0.197 nan 8.300 nan 0.000 0.597 121 F N 0.976 121.022 119.950 0.161 0.000 2.612 121 F HA 0.491 5.018 4.527 -0.000 0.000 0.332 121 F C -2.312 173.520 175.800 0.054 0.000 1.167 121 F CA -2.829 55.230 58.000 0.098 0.000 0.970 121 F CB 0.350 39.407 39.000 0.095 0.000 1.234 121 F HN -0.267 nan 8.300 nan 0.000 0.453 122 P HA 0.000 nan 4.420 nan 0.000 0.216 122 P CA 0.000 63.164 63.100 0.107 0.000 0.800 122 P CB 0.000 31.744 31.700 0.073 0.000 0.726