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 2g9e_1_A DATA FIRST_RESID 60 DATA SEQUENCE AFNQTEFNKL LLECVVKTQS SVAKILGILS LSPHVSGNSK FEYANMVEDI DATA SEQUENCE REKVSSEMER FFPKNDDE 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 0.000 177.662 177.584 0.129 0.000 1.274 60 A CA 0.000 52.087 52.037 0.083 0.000 0.836 60 A CB 0.000 19.027 19.000 0.045 0.000 0.831 61 F N 3.708 123.654 119.950 -0.008 0.000 2.426 61 F HA 0.646 5.173 4.527 -0.000 0.000 0.348 61 F C -0.093 175.706 175.800 -0.002 0.000 1.124 61 F CA -0.609 57.384 58.000 -0.012 0.000 1.008 61 F CB 1.342 40.312 39.000 -0.051 0.000 1.139 61 F HN 0.544 nan 8.300 nan 0.000 0.452 62 N N 5.385 123.742 118.700 -0.572 0.000 2.589 62 N HA 0.072 4.828 4.740 0.027 0.000 0.232 62 N C 0.706 175.846 175.510 -0.617 0.000 1.015 62 N CA -0.014 52.796 53.050 -0.401 0.000 0.931 62 N CB 1.328 39.685 38.487 -0.216 0.000 1.150 62 N HN 0.906 nan 8.380 nan 0.000 0.512 63 Q N 2.096 121.650 119.800 -0.410 0.000 2.135 63 Q HA -0.082 4.275 4.340 0.027 0.000 0.204 63 Q C 1.050 177.033 176.000 -0.027 0.000 0.981 63 Q CA 2.041 57.745 55.803 -0.165 0.000 0.856 63 Q CB -0.065 28.731 28.738 0.096 0.000 0.902 63 Q HN 0.597 nan 8.270 nan 0.000 0.425 64 T N 0.843 115.371 114.554 -0.043 0.000 2.737 64 T HA -0.109 4.258 4.350 0.027 0.000 0.265 64 T C 1.378 176.065 174.700 -0.022 0.000 1.038 64 T CA 1.342 63.435 62.100 -0.011 0.000 1.144 64 T CB -0.185 68.674 68.868 -0.015 0.000 0.866 64 T HN 0.317 nan 8.240 nan 0.000 0.434 65 E N 0.587 120.749 120.200 -0.063 0.000 2.106 65 E HA -0.045 4.322 4.350 0.027 0.000 0.192 65 E C 1.863 178.432 176.600 -0.051 0.000 0.984 65 E CA 0.667 57.028 56.400 -0.065 0.000 0.806 65 E CB -0.486 29.164 29.700 -0.084 0.000 0.750 65 E HN 0.514 nan 8.360 nan 0.000 0.458 66 F N 2.809 122.624 119.950 -0.225 0.000 2.069 66 F HA -0.241 4.308 4.527 0.036 0.000 0.298 66 F C 1.905 177.675 175.800 -0.050 0.000 1.113 66 F CA 1.567 59.478 58.000 -0.149 0.000 1.214 66 F CB -0.210 38.667 39.000 -0.205 0.000 0.978 66 F HN -0.022 nan 8.300 nan 0.000 0.474 67 N N 0.760 119.548 118.700 0.147 0.000 2.094 67 N HA -0.197 4.559 4.740 0.027 0.000 0.191 67 N C 1.744 177.223 175.510 -0.051 0.000 1.023 67 N CA 1.671 54.758 53.050 0.062 0.000 0.857 67 N CB -0.430 38.114 38.487 0.095 0.000 1.013 67 N HN 0.395 nan 8.380 nan 0.000 0.426 68 K N 0.193 120.561 120.400 -0.054 0.000 2.025 68 K HA -0.076 4.261 4.320 0.027 0.000 0.207 68 K C 1.957 178.497 176.600 -0.100 0.000 1.049 68 K CA 0.655 56.904 56.287 -0.064 0.000 0.933 68 K CB -0.292 32.178 32.500 -0.051 0.000 0.714 68 K HN 0.033 nan 8.250 nan 0.000 0.438 69 L N 1.351 122.487 121.223 -0.145 0.000 2.046 69 L HA -0.145 4.212 4.340 0.027 0.000 0.208 69 L C 2.075 178.816 176.870 -0.215 0.000 1.077 69 L CA 1.314 56.050 54.840 -0.174 0.000 0.747 69 L CB -0.552 41.389 42.059 -0.197 0.000 0.896 69 L HN 0.100 nan 8.230 nan 0.000 0.432 70 L N -0.919 120.111 121.223 -0.322 0.000 2.012 70 L HA -0.218 4.138 4.340 0.027 0.000 0.210 70 L C 2.346 179.129 176.870 -0.145 0.000 1.073 70 L CA 1.979 56.648 54.840 -0.285 0.000 0.748 70 L CB -0.928 40.933 42.059 -0.329 0.000 0.891 70 L HN 0.360 nan 8.230 nan 0.000 0.431 71 L N -0.261 120.897 121.223 -0.109 0.000 2.027 71 L HA -0.202 4.154 4.340 0.027 0.000 0.206 71 L C 2.589 179.422 176.870 -0.062 0.000 1.074 71 L CA 2.088 56.887 54.840 -0.068 0.000 0.745 71 L CB -0.757 41.272 42.059 -0.050 0.000 0.898 71 L HN 0.554 nan 8.230 nan 0.000 0.433 72 E N -1.196 118.962 120.200 -0.068 0.000 2.058 72 E HA -0.274 4.093 4.350 0.027 0.000 0.194 72 E C 2.250 178.819 176.600 -0.053 0.000 0.997 72 E CA 1.950 58.316 56.400 -0.056 0.000 0.801 72 E CB -0.209 29.457 29.700 -0.057 0.000 0.746 72 E HN 0.637 nan 8.360 nan 0.000 0.450 73 C N 0.308 119.567 119.300 -0.068 0.000 2.436 73 C HA -0.141 4.335 4.460 0.027 0.000 0.277 73 C C 2.854 177.818 174.990 -0.044 0.000 1.241 73 C CA 1.135 60.119 59.018 -0.058 0.000 1.721 73 C CB -1.082 26.614 27.740 -0.074 0.000 2.043 73 C HN 0.624 nan 8.230 nan 0.000 0.472 74 V N -0.521 119.364 119.914 -0.048 0.000 2.515 74 V HA -0.082 4.055 4.120 0.027 0.000 0.250 74 V C 2.076 178.154 176.094 -0.025 0.000 1.058 74 V CA 2.114 64.394 62.300 -0.033 0.000 1.064 74 V CB -1.093 30.711 31.823 -0.032 0.000 0.675 74 V HN 0.380 nan 8.190 nan 0.000 0.461 75 V N 0.340 120.237 119.914 -0.029 0.000 2.379 75 V HA -0.181 3.955 4.120 0.027 0.000 0.245 75 V C 2.700 178.784 176.094 -0.017 0.000 1.044 75 V CA 2.490 64.777 62.300 -0.023 0.000 1.036 75 V CB -0.756 31.052 31.823 -0.026 0.000 0.664 75 V HN 0.610 nan 8.190 nan 0.000 0.453 76 K N -0.235 120.153 120.400 -0.021 0.000 2.057 76 K HA -0.179 4.157 4.320 0.027 0.000 0.207 76 K C 2.226 178.819 176.600 -0.012 0.000 1.049 76 K CA 1.926 58.203 56.287 -0.017 0.000 0.931 76 K CB -0.281 32.206 32.500 -0.021 0.000 0.714 76 K HN 0.456 nan 8.250 nan 0.000 0.440 77 T N 0.775 115.321 114.554 -0.013 0.000 2.708 77 T HA -0.193 4.174 4.350 0.027 0.000 0.266 77 T C 1.727 176.426 174.700 -0.001 0.000 1.037 77 T CA 1.673 63.769 62.100 -0.008 0.000 1.146 77 T CB -0.246 68.616 68.868 -0.010 0.000 0.865 77 T HN 0.292 nan 8.240 nan 0.000 0.435 78 Q N 1.258 121.058 119.800 -0.001 0.000 2.084 78 Q HA -0.037 4.319 4.340 0.027 0.000 0.202 78 Q C 2.452 178.459 176.000 0.011 0.000 0.978 78 Q CA 2.088 57.894 55.803 0.006 0.000 0.844 78 Q CB -1.004 27.735 28.738 0.002 0.000 0.898 78 Q HN 0.400 nan 8.270 nan 0.000 0.426 79 S N -0.894 114.809 115.700 0.006 0.000 2.370 79 S HA -0.132 4.354 4.470 0.027 0.000 0.226 79 S C 1.966 176.573 174.600 0.011 0.000 1.033 79 S CA 1.539 59.744 58.200 0.008 0.000 1.011 79 S CB -0.383 62.818 63.200 0.002 0.000 0.852 79 S HN 0.543 nan 8.310 nan 0.000 0.457 80 S N 0.486 116.190 115.700 0.007 0.000 2.371 80 S HA -0.010 4.476 4.470 0.027 0.000 0.224 80 S C 1.891 176.499 174.600 0.014 0.000 1.029 80 S CA 1.172 59.376 58.200 0.007 0.000 0.978 80 S CB -0.422 62.779 63.200 0.001 0.000 0.833 80 S HN 0.402 nan 8.310 nan 0.000 0.466 81 V N 2.153 122.077 119.914 0.017 0.000 2.407 81 V HA -0.182 3.954 4.120 0.027 0.000 0.248 81 V C 2.613 178.732 176.094 0.042 0.000 1.055 81 V CA 1.573 63.888 62.300 0.025 0.000 1.049 81 V CB -1.136 30.700 31.823 0.022 0.000 0.662 81 V HN 0.530 nan 8.190 nan 0.000 0.455 82 A N -0.154 122.694 122.820 0.046 0.000 1.940 82 A HA -0.259 4.077 4.320 0.027 0.000 0.219 82 A C 2.275 179.906 177.584 0.079 0.000 1.176 82 A CA 2.079 54.161 52.037 0.074 0.000 0.631 82 A CB -0.372 18.667 19.000 0.065 0.000 0.814 82 A HN 0.570 nan 8.150 nan 0.000 0.446 83 K N -0.542 119.883 120.400 0.042 0.000 2.062 83 K HA 0.069 4.405 4.320 0.027 0.000 0.205 83 K C 1.757 178.365 176.600 0.014 0.000 1.051 83 K CA 1.278 57.577 56.287 0.019 0.000 0.941 83 K CB -0.314 32.190 32.500 0.006 0.000 0.719 83 K HN 0.493 nan 8.250 nan 0.000 0.440 84 I N 1.024 121.606 120.570 0.021 0.000 2.163 84 I HA -0.300 3.886 4.170 0.027 0.000 0.243 84 I C 2.289 178.424 176.117 0.030 0.000 1.085 84 I CA 0.844 62.154 61.300 0.017 0.000 1.347 84 I CB -0.237 37.772 38.000 0.015 0.000 1.044 84 I HN 0.103 nan 8.210 nan 0.000 0.408 85 L N 1.101 122.361 121.223 0.062 0.000 2.012 85 L HA -0.153 4.203 4.340 0.027 0.000 0.210 85 L C 2.396 179.341 176.870 0.126 0.000 1.073 85 L CA 2.364 57.270 54.840 0.110 0.000 0.748 85 L CB -1.247 40.907 42.059 0.160 0.000 0.891 85 L HN 0.239 nan 8.230 nan 0.000 0.431 86 G N -0.335 108.513 108.800 0.080 0.000 2.446 86 G HA2 -0.287 3.689 3.960 0.027 0.000 0.217 86 G HA3 -0.287 3.689 3.960 0.027 0.000 0.217 86 G C 1.630 176.455 174.900 -0.125 0.000 1.168 86 G CA 1.310 46.321 45.100 -0.147 0.000 0.771 86 G HN 0.490 nan 8.290 nan 0.000 0.551 87 I N 0.297 120.832 120.570 -0.058 0.000 2.127 87 I HA -0.156 4.031 4.170 0.027 0.000 0.241 87 I C 2.724 178.826 176.117 -0.024 0.000 1.075 87 I CA 0.875 62.150 61.300 -0.042 0.000 1.334 87 I CB -0.241 37.745 38.000 -0.022 0.000 1.040 87 I HN 0.121 nan 8.210 nan 0.000 0.405 88 L N 0.412 121.631 121.223 -0.006 0.000 2.201 88 L HA -0.157 4.200 4.340 0.027 0.000 0.212 88 L C 2.756 179.616 176.870 -0.017 0.000 1.105 88 L CA 1.345 56.183 54.840 -0.004 0.000 0.775 88 L CB -0.568 41.484 42.059 -0.012 0.000 0.913 88 L HN 0.380 nan 8.230 nan 0.000 0.440 89 S N -0.075 115.634 115.700 0.015 0.000 2.442 89 S HA -0.128 4.358 4.470 0.027 0.000 0.236 89 S C 1.708 176.313 174.600 0.008 0.000 1.007 89 S CA 0.862 59.095 58.200 0.055 0.000 0.965 89 S CB -0.390 62.902 63.200 0.153 0.000 0.773 89 S HN 0.454 nan 8.310 nan 0.000 0.504 90 L N 1.379 122.587 121.223 -0.024 0.000 2.592 90 L HA 0.277 4.634 4.340 0.027 0.000 0.227 90 L C 1.188 178.054 176.870 -0.006 0.000 1.127 90 L CA -0.180 54.645 54.840 -0.025 0.000 0.884 90 L CB -0.061 41.971 42.059 -0.046 0.000 1.065 90 L HN 0.249 nan 8.230 nan 0.000 0.457 91 S N 0.572 116.272 115.700 0.001 0.000 2.516 91 S HA 0.117 4.603 4.470 0.027 0.000 0.282 91 S C -1.278 173.343 174.600 0.035 0.000 1.286 91 S CA -1.214 57.018 58.200 0.054 0.000 1.066 91 S CB 0.966 64.259 63.200 0.155 0.000 0.884 91 S HN -0.035 nan 8.310 nan 0.000 0.491 92 P HA -0.195 nan 4.420 nan 0.000 0.217 92 P C 1.215 178.556 177.300 0.068 0.000 1.148 92 P CA 1.275 64.409 63.100 0.056 0.000 0.828 92 P CB -0.200 31.537 31.700 0.062 0.000 0.783 93 H N -0.587 118.488 119.070 0.008 0.000 2.543 93 H HA -0.010 4.562 4.556 0.027 0.000 0.286 93 H C 0.881 176.229 175.328 0.033 0.000 1.037 93 H CA 1.498 57.554 56.048 0.013 0.000 1.250 93 H CB -0.628 29.133 29.762 -0.001 0.000 1.373 93 H HN 0.154 nan 8.280 nan 0.000 0.580 94 V N -0.667 119.036 119.914 -0.352 0.000 3.159 94 V HA 0.299 4.436 4.120 0.027 0.000 0.333 94 V C 0.445 176.522 176.094 -0.028 0.000 1.424 94 V CA -0.156 62.030 62.300 -0.190 0.000 1.125 94 V CB -0.284 31.386 31.823 -0.254 0.000 1.075 94 V HN 0.359 nan 8.190 nan 0.000 0.482 95 S N 0.866 116.556 115.700 -0.018 0.000 2.533 95 S HA 0.528 5.014 4.470 0.027 0.000 0.282 95 S C 1.403 176.017 174.600 0.022 0.000 1.304 95 S CA 0.583 58.790 58.200 0.012 0.000 1.063 95 S CB 0.564 63.772 63.200 0.013 0.000 0.881 95 S HN 2.095 nan 8.310 nan 0.000 0.493 96 G N 1.680 110.496 108.800 0.027 0.000 2.166 96 G HA2 -0.296 3.680 3.960 0.027 0.000 0.260 96 G HA3 -0.296 3.680 3.960 0.027 0.000 0.260 96 G C 0.029 174.941 174.900 0.019 0.000 0.986 96 G CA 0.216 45.329 45.100 0.021 0.000 0.683 96 G HN 0.966 nan 8.290 nan 0.000 0.527 97 N N 0.694 119.414 118.700 0.034 0.000 2.437 97 N HA 0.392 5.148 4.740 0.027 0.000 0.243 97 N C 1.615 177.111 175.510 -0.022 0.000 1.041 97 N CA 0.388 53.454 53.050 0.027 0.000 0.940 97 N CB 0.908 39.459 38.487 0.107 0.000 1.133 97 N HN 0.203 nan 8.380 nan 0.000 0.506 98 S N 3.883 119.542 115.700 -0.069 0.000 2.383 98 S HA -0.181 4.305 4.470 0.027 0.000 0.229 98 S C 1.621 176.122 174.600 -0.165 0.000 1.030 98 S CA 0.894 59.042 58.200 -0.086 0.000 1.002 98 S CB -0.079 63.076 63.200 -0.075 0.000 0.829 98 S HN 0.688 nan 8.310 nan 0.000 0.467 99 K N 0.391 120.589 120.400 -0.337 0.000 2.152 99 K HA -0.052 4.284 4.320 0.027 0.000 0.206 99 K C 0.302 176.554 176.600 -0.580 0.000 1.048 99 K CA 1.175 57.117 56.287 -0.575 0.000 0.933 99 K CB -0.129 31.802 32.500 -0.949 0.000 0.721 99 K HN 0.432 nan 8.250 nan 0.000 0.447 100 F N 1.281 121.225 119.950 -0.011 0.000 2.654 100 F HA 0.270 4.813 4.527 0.026 0.000 0.303 100 F C -0.290 175.521 175.800 0.018 0.000 1.099 100 F CA -0.578 57.420 58.000 -0.004 0.000 1.270 100 F CB 0.210 39.194 39.000 -0.027 0.000 1.024 100 F HN -0.184 nan 8.300 nan 0.000 0.548 101 E N 0.287 120.557 120.200 0.115 0.000 2.366 101 E HA -0.095 4.271 4.350 0.027 0.000 0.266 101 E C 0.624 177.305 176.600 0.135 0.000 1.015 101 E CA -0.077 56.390 56.400 0.111 0.000 0.906 101 E CB 0.609 30.340 29.700 0.052 0.000 0.979 101 E HN 0.269 nan 8.360 nan 0.000 0.443 102 Y N 3.966 124.290 120.300 0.040 0.000 2.069 102 Y HA -0.353 4.213 4.550 0.027 0.000 0.278 102 Y C 2.141 178.057 175.900 0.025 0.000 1.175 102 Y CA 2.298 60.419 58.100 0.036 0.000 1.134 102 Y CB -0.353 38.122 38.460 0.026 0.000 0.965 102 Y HN 0.680 nan 8.280 nan 0.000 0.498 103 A N 0.218 123.040 122.820 0.003 0.000 1.902 103 A HA -0.236 4.100 4.320 0.027 0.000 0.217 103 A C 2.122 179.643 177.584 -0.104 0.000 1.181 103 A CA 1.916 53.907 52.037 -0.077 0.000 0.623 103 A CB -0.792 18.215 19.000 0.012 0.000 0.818 103 A HN 0.597 nan 8.150 nan 0.000 0.443 104 N N -0.305 118.358 118.700 -0.061 0.000 2.120 104 N HA -0.112 4.644 4.740 0.027 0.000 0.188 104 N C 1.775 177.235 175.510 -0.083 0.000 1.024 104 N CA 1.685 54.697 53.050 -0.063 0.000 0.852 104 N CB -0.430 38.026 38.487 -0.052 0.000 1.003 104 N HN 0.552 nan 8.380 nan 0.000 0.424 105 M N -0.019 119.526 119.600 -0.092 0.000 2.132 105 M HA -0.086 4.411 4.480 0.027 0.000 0.263 105 M C 2.073 178.285 176.300 -0.146 0.000 1.065 105 M CA 0.979 56.230 55.300 -0.082 0.000 1.122 105 M CB -0.262 32.324 32.600 -0.024 0.000 1.365 105 M HN -0.095 nan 8.290 nan 0.000 0.411 106 V N 0.633 120.377 119.914 -0.284 0.000 2.332 106 V HA -0.258 3.879 4.120 0.027 0.000 0.248 106 V C 2.341 178.350 176.094 -0.141 0.000 1.055 106 V CA 2.232 64.367 62.300 -0.275 0.000 1.038 106 V CB -0.720 30.835 31.823 -0.447 0.000 0.651 106 V HN 0.463 nan 8.190 nan 0.000 0.450 107 E N 0.885 121.016 120.200 -0.115 0.000 2.051 107 E HA -0.258 4.108 4.350 0.027 0.000 0.192 107 E C 1.823 178.392 176.600 -0.051 0.000 0.991 107 E CA 2.043 58.402 56.400 -0.069 0.000 0.799 107 E CB -0.525 29.140 29.700 -0.058 0.000 0.748 107 E HN 0.658 nan 8.360 nan 0.000 0.449 108 D N -0.715 119.653 120.400 -0.052 0.000 2.144 108 D HA -0.100 4.556 4.640 0.027 0.000 0.199 108 D C 1.939 178.226 176.300 -0.023 0.000 0.984 108 D CA 1.516 55.496 54.000 -0.034 0.000 0.834 108 D CB -0.109 40.671 40.800 -0.034 0.000 0.955 108 D HN 0.329 nan 8.370 nan 0.000 0.465 109 I N -0.087 120.464 120.570 -0.031 0.000 2.252 109 I HA -0.191 3.996 4.170 0.027 0.000 0.245 109 I C 2.641 178.751 176.117 -0.011 0.000 1.102 109 I CA 0.670 61.960 61.300 -0.017 0.000 1.385 109 I CB -0.296 37.687 38.000 -0.027 0.000 1.064 109 I HN 0.030 nan 8.210 nan 0.000 0.414 110 R N 1.238 121.724 120.500 -0.023 0.000 2.083 110 R HA -0.223 4.133 4.340 0.027 0.000 0.237 110 R C 2.109 178.409 176.300 -0.001 0.000 1.137 110 R CA 1.966 58.059 56.100 -0.013 0.000 0.951 110 R CB -0.182 30.105 30.300 -0.022 0.000 0.851 110 R HN 0.442 nan 8.270 nan 0.000 0.434 111 E N 0.159 120.356 120.200 -0.005 0.000 2.051 111 E HA -0.242 4.124 4.350 0.027 0.000 0.192 111 E C 2.006 178.614 176.600 0.013 0.000 0.991 111 E CA 1.311 57.712 56.400 0.002 0.000 0.799 111 E CB -0.105 29.592 29.700 -0.004 0.000 0.748 111 E HN 0.108 nan 8.360 nan 0.000 0.449 112 K N 1.307 121.715 120.400 0.014 0.000 2.026 112 K HA -0.142 4.195 4.320 0.027 0.000 0.208 112 K C 1.998 178.623 176.600 0.041 0.000 1.048 112 K CA 1.209 57.512 56.287 0.026 0.000 0.929 112 K CB -0.594 31.921 32.500 0.024 0.000 0.713 112 K HN -0.028 nan 8.250 nan 0.000 0.439 113 V N 0.518 120.455 119.914 0.038 0.000 2.287 113 V HA -0.247 3.889 4.120 0.027 0.000 0.248 113 V C 2.450 178.584 176.094 0.066 0.000 1.053 113 V CA 2.161 64.492 62.300 0.052 0.000 1.027 113 V CB -0.888 30.957 31.823 0.036 0.000 0.646 113 V HN 0.542 nan 8.190 nan 0.000 0.447 114 S N 0.485 116.214 115.700 0.048 0.000 2.359 114 S HA -0.242 4.244 4.470 0.027 0.000 0.224 114 S C 2.341 176.976 174.600 0.058 0.000 1.035 114 S CA 2.353 60.583 58.200 0.051 0.000 1.018 114 S CB -0.470 62.749 63.200 0.031 0.000 0.876 114 S HN 0.832 nan 8.310 nan 0.000 0.448 115 S N 0.856 116.585 115.700 0.048 0.000 2.382 115 S HA -0.067 4.419 4.470 0.027 0.000 0.228 115 S C 1.759 176.396 174.600 0.061 0.000 1.027 115 S CA 1.114 59.338 58.200 0.039 0.000 0.991 115 S CB -0.592 62.624 63.200 0.028 0.000 0.823 115 S HN 0.587 nan 8.310 nan 0.000 0.469 116 E N 0.948 121.210 120.200 0.104 0.000 2.112 116 E HA 0.055 4.422 4.350 0.027 0.000 0.190 116 E C 2.195 178.958 176.600 0.272 0.000 0.979 116 E CA 0.758 57.270 56.400 0.186 0.000 0.814 116 E CB -0.354 29.463 29.700 0.194 0.000 0.762 116 E HN 0.494 nan 8.360 nan 0.000 0.460 117 M N 0.883 120.621 119.600 0.231 0.000 2.159 117 M HA -0.107 4.389 4.480 0.027 0.000 0.263 117 M C 1.845 178.294 176.300 0.248 0.000 1.063 117 M CA 1.162 56.647 55.300 0.308 0.000 1.110 117 M CB -0.741 31.989 32.600 0.218 0.000 1.374 117 M HN 0.001 nan 8.290 nan 0.000 0.411 118 E N 0.198 120.472 120.200 0.124 0.000 2.153 118 E HA -0.130 4.236 4.350 0.027 0.000 0.194 118 E C 2.117 178.686 176.600 -0.051 0.000 0.988 118 E CA 0.810 57.238 56.400 0.047 0.000 0.811 118 E CB -0.214 29.498 29.700 0.021 0.000 0.746 118 E HN 0.540 nan 8.360 nan 0.000 0.466 119 R N -0.749 119.674 120.500 -0.128 0.000 2.096 119 R HA -0.081 4.276 4.340 0.027 0.000 0.235 119 R C 1.922 177.819 176.300 -0.671 0.000 1.127 119 R CA 1.252 57.088 56.100 -0.439 0.000 0.968 119 R CB -0.138 29.747 30.300 -0.693 0.000 0.861 119 R HN 0.155 nan 8.270 nan 0.000 0.440 120 F N -1.759 118.064 119.950 -0.212 0.000 2.553 120 F HA 0.210 4.756 4.527 0.032 0.000 0.282 120 F C 0.418 175.719 175.800 -0.831 0.000 1.089 120 F CA 0.044 57.699 58.000 -0.575 0.000 1.411 120 F CB 0.556 39.102 39.000 -0.755 0.000 1.125 120 F HN -0.200 nan 8.300 nan 0.000 0.610 121 F N 1.607 121.650 119.950 0.155 0.000 2.593 121 F HA 0.369 4.904 4.527 0.014 0.000 0.336 121 F C -2.548 173.282 175.800 0.050 0.000 1.491 121 F CA -2.714 55.341 58.000 0.093 0.000 1.114 121 F CB -0.458 38.598 39.000 0.093 0.000 1.468 121 F HN -0.281 nan 8.300 nan 0.000 0.579 122 P HA 0.022 nan 4.420 nan 0.000 0.267 122 P C 0.607 177.956 177.300 0.083 0.000 1.200 122 P CA -0.138 63.006 63.100 0.073 0.000 0.772 122 P CB 1.380 33.090 31.700 0.017 0.000 0.855 123 K N 1.156 121.595 120.400 0.064 0.000 2.103 123 K HA -0.140 4.196 4.320 0.027 0.000 0.207 123 K C 0.913 177.536 176.600 0.038 0.000 1.048 123 K CA 1.201 57.517 56.287 0.050 0.000 0.930 123 K CB -0.691 31.830 32.500 0.036 0.000 0.716 123 K HN 0.483 nan 8.250 nan 0.000 0.444 124 N N 2.915 121.631 118.700 0.028 0.000 2.401 124 N HA -0.048 4.708 4.740 0.027 0.000 0.255 124 N C -0.526 174.997 175.510 0.021 0.000 1.110 124 N CA -0.134 52.927 53.050 0.019 0.000 0.949 124 N CB 0.729 39.221 38.487 0.009 0.000 1.110 124 N HN 0.036 nan 8.380 nan 0.000 0.490 125 D N 0.867 121.282 120.400 0.025 0.000 2.325 125 D HA 0.067 4.724 4.640 0.027 0.000 0.234 125 D C -0.504 175.805 176.300 0.015 0.000 1.122 125 D CA 0.044 54.061 54.000 0.027 0.000 0.850 125 D CB 0.040 40.862 40.800 0.036 0.000 0.921 125 D HN 0.361 nan 8.370 nan 0.000 0.513 126 D N 0.243 120.647 120.400 0.008 0.000 3.220 126 D HA 0.088 4.744 4.640 0.027 0.000 0.309 126 D C -0.503 175.795 176.300 -0.004 0.000 1.276 126 D CA -0.347 53.655 54.000 0.002 0.000 0.736 126 D CB 0.178 40.980 40.800 0.004 0.000 1.304 126 D HN 0.097 nan 8.370 nan 0.000 0.582 127 E N 0.000 120.194 120.200 -0.010 0.000 0.000 127 E HA 0.000 4.366 4.350 0.027 0.000 0.000 127 E CA 0.000 56.391 56.400 -0.016 0.000 0.000 127 E CB 0.000 29.685 29.700 -0.025 0.000 0.000 127 E HN 0.000 nan 8.360 nan 0.000 0.000