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_A 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 0.000 177.653 177.584 0.115 0.000 1.274 60 A CA 0.000 52.085 52.037 0.080 0.000 0.836 60 A CB 0.000 19.041 19.000 0.068 0.000 0.831 61 F N 3.106 123.043 119.950 -0.021 0.000 2.484 61 F HA 0.058 4.584 4.527 -0.001 0.000 0.387 61 F C 0.444 176.239 175.800 -0.010 0.000 0.994 61 F CA 1.191 59.175 58.000 -0.027 0.000 1.223 61 F CB 0.374 39.334 39.000 -0.066 0.000 0.917 61 F HN 0.377 nan 8.300 nan 0.000 0.572 62 N N 5.187 123.522 118.700 -0.607 0.000 2.500 62 N HA 0.044 4.783 4.740 -0.001 0.000 0.236 62 N C 0.577 175.790 175.510 -0.496 0.000 1.022 62 N CA -0.216 52.600 53.050 -0.390 0.000 0.935 62 N CB 1.286 39.636 38.487 -0.228 0.000 1.147 62 N HN 0.830 nan 8.380 nan 0.000 0.512 63 Q N 2.158 121.862 119.800 -0.161 0.000 2.167 63 Q HA -0.026 4.313 4.340 -0.001 0.000 0.202 63 Q C 1.104 177.160 176.000 0.093 0.000 0.970 63 Q CA 1.812 57.662 55.803 0.078 0.000 0.855 63 Q CB 0.072 28.933 28.738 0.204 0.000 0.911 63 Q HN 0.584 nan 8.270 nan 0.000 0.438 64 T N 0.817 115.386 114.554 0.025 0.000 2.737 64 T HA -0.099 4.250 4.350 -0.001 0.000 0.265 64 T C 1.348 176.054 174.700 0.009 0.000 1.038 64 T CA 1.294 63.410 62.100 0.026 0.000 1.144 64 T CB -0.167 68.706 68.868 0.007 0.000 0.866 64 T HN 0.304 nan 8.240 nan 0.000 0.434 65 E N 0.604 120.785 120.200 -0.032 0.000 2.110 65 E HA -0.058 4.292 4.350 -0.001 0.000 0.193 65 E C 1.864 178.454 176.600 -0.017 0.000 0.988 65 E CA 0.728 57.102 56.400 -0.043 0.000 0.804 65 E CB -0.459 29.194 29.700 -0.077 0.000 0.745 65 E HN 0.538 nan 8.360 nan 0.000 0.458 66 F N 2.603 122.460 119.950 -0.155 0.000 2.069 66 F HA -0.237 4.290 4.527 -0.001 0.000 0.298 66 F C 1.933 177.735 175.800 0.002 0.000 1.113 66 F CA 1.498 59.459 58.000 -0.065 0.000 1.214 66 F CB -0.089 38.916 39.000 0.009 0.000 0.978 66 F HN -0.020 nan 8.300 nan 0.000 0.474 67 N N 0.718 119.480 118.700 0.103 0.000 2.104 67 N HA -0.186 4.554 4.740 -0.001 0.000 0.190 67 N C 1.749 177.214 175.510 -0.075 0.000 1.024 67 N CA 1.398 54.456 53.050 0.014 0.000 0.853 67 N CB -0.431 38.108 38.487 0.085 0.000 1.008 67 N HN 0.339 nan 8.380 nan 0.000 0.424 68 K N 0.210 120.575 120.400 -0.059 0.000 2.009 68 K HA -0.095 4.224 4.320 -0.001 0.000 0.210 68 K C 1.893 178.431 176.600 -0.102 0.000 1.049 68 K CA 0.808 57.056 56.287 -0.066 0.000 0.929 68 K CB -0.309 32.163 32.500 -0.047 0.000 0.714 68 K HN 0.006 nan 8.250 nan 0.000 0.440 69 L N 1.073 122.212 121.223 -0.141 0.000 2.017 69 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 69 L C 2.016 178.759 176.870 -0.212 0.000 1.073 69 L CA 1.398 56.141 54.840 -0.162 0.000 0.745 69 L CB -0.702 41.256 42.059 -0.168 0.000 0.894 69 L HN 0.171 nan 8.230 nan 0.000 0.432 70 L N -1.040 119.979 121.223 -0.340 0.000 1.989 70 L HA -0.211 4.129 4.340 -0.001 0.000 0.211 70 L C 2.339 179.111 176.870 -0.164 0.000 1.071 70 L CA 1.909 56.556 54.840 -0.320 0.000 0.749 70 L CB -0.941 40.856 42.059 -0.437 0.000 0.890 70 L HN 0.334 nan 8.230 nan 0.000 0.431 71 L N -0.132 121.015 121.223 -0.125 0.000 2.046 71 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 71 L C 2.555 179.385 176.870 -0.066 0.000 1.077 71 L CA 2.063 56.858 54.840 -0.076 0.000 0.747 71 L CB -0.909 41.118 42.059 -0.054 0.000 0.896 71 L HN 0.579 nan 8.230 nan 0.000 0.432 72 E N -1.317 118.841 120.200 -0.071 0.000 2.085 72 E HA -0.260 4.090 4.350 -0.001 0.000 0.194 72 E C 2.253 178.822 176.600 -0.052 0.000 0.994 72 E CA 1.860 58.227 56.400 -0.055 0.000 0.801 72 E CB -0.140 29.527 29.700 -0.054 0.000 0.743 72 E HN 0.637 nan 8.360 nan 0.000 0.453 73 C N 0.207 119.467 119.300 -0.066 0.000 2.436 73 C HA -0.132 4.327 4.460 -0.001 0.000 0.277 73 C C 2.814 177.779 174.990 -0.042 0.000 1.241 73 C CA 1.030 60.016 59.018 -0.054 0.000 1.721 73 C CB -1.102 26.598 27.740 -0.068 0.000 2.043 73 C HN 0.596 nan 8.230 nan 0.000 0.472 74 V N -0.362 119.524 119.914 -0.046 0.000 2.427 74 V HA -0.091 4.029 4.120 -0.001 0.000 0.248 74 V C 2.118 178.199 176.094 -0.023 0.000 1.051 74 V CA 2.104 64.385 62.300 -0.032 0.000 1.048 74 V CB -1.205 30.598 31.823 -0.033 0.000 0.666 74 V HN 0.378 nan 8.190 nan 0.000 0.456 75 V N 0.208 120.106 119.914 -0.027 0.000 2.358 75 V HA -0.203 3.916 4.120 -0.001 0.000 0.246 75 V C 2.726 178.812 176.094 -0.014 0.000 1.047 75 V CA 2.515 64.803 62.300 -0.020 0.000 1.035 75 V CB -0.832 30.978 31.823 -0.023 0.000 0.658 75 V HN 0.558 nan 8.190 nan 0.000 0.452 76 K N -0.269 120.121 120.400 -0.018 0.000 2.057 76 K HA -0.178 4.141 4.320 -0.001 0.000 0.207 76 K C 2.252 178.848 176.600 -0.008 0.000 1.049 76 K CA 1.938 58.217 56.287 -0.013 0.000 0.931 76 K CB -0.270 32.220 32.500 -0.018 0.000 0.714 76 K HN 0.478 nan 8.250 nan 0.000 0.440 77 T N 0.570 115.118 114.554 -0.009 0.000 2.737 77 T HA -0.172 4.177 4.350 -0.001 0.000 0.265 77 T C 1.709 176.411 174.700 0.004 0.000 1.038 77 T CA 1.455 63.553 62.100 -0.003 0.000 1.144 77 T CB -0.208 68.656 68.868 -0.006 0.000 0.866 77 T HN 0.239 nan 8.240 nan 0.000 0.434 78 Q N 1.174 120.975 119.800 0.003 0.000 2.096 78 Q HA -0.039 4.300 4.340 -0.001 0.000 0.204 78 Q C 2.463 178.474 176.000 0.018 0.000 0.982 78 Q CA 1.802 57.611 55.803 0.011 0.000 0.850 78 Q CB -0.859 27.883 28.738 0.006 0.000 0.901 78 Q HN 0.365 nan 8.270 nan 0.000 0.422 79 S N -0.827 114.881 115.700 0.013 0.000 2.368 79 S HA -0.087 4.383 4.470 -0.001 0.000 0.224 79 S C 1.936 176.548 174.600 0.020 0.000 1.029 79 S CA 1.187 59.397 58.200 0.017 0.000 0.988 79 S CB -0.284 62.921 63.200 0.008 0.000 0.838 79 S HN 0.536 nan 8.310 nan 0.000 0.462 80 S N 0.700 116.408 115.700 0.014 0.000 2.368 80 S HA -0.045 4.424 4.470 -0.001 0.000 0.225 80 S C 1.886 176.500 174.600 0.023 0.000 1.030 80 S CA 1.057 59.265 58.200 0.013 0.000 0.999 80 S CB -0.351 62.853 63.200 0.007 0.000 0.844 80 S HN 0.352 nan 8.310 nan 0.000 0.459 81 V N 1.921 121.851 119.914 0.027 0.000 2.427 81 V HA -0.136 3.983 4.120 -0.001 0.000 0.248 81 V C 2.623 178.755 176.094 0.063 0.000 1.051 81 V CA 1.459 63.782 62.300 0.038 0.000 1.048 81 V CB -1.111 30.731 31.823 0.031 0.000 0.666 81 V HN 0.526 nan 8.190 nan 0.000 0.456 82 A N -0.115 122.748 122.820 0.072 0.000 1.908 82 A HA -0.251 4.069 4.320 -0.001 0.000 0.218 82 A C 2.293 179.952 177.584 0.125 0.000 1.181 82 A CA 1.954 54.068 52.037 0.127 0.000 0.627 82 A CB -0.401 18.669 19.000 0.117 0.000 0.818 82 A HN 0.523 nan 8.150 nan 0.000 0.445 83 K N -0.568 119.867 120.400 0.058 0.000 2.025 83 K HA -0.058 4.261 4.320 -0.001 0.000 0.207 83 K C 1.907 178.518 176.600 0.019 0.000 1.049 83 K CA 1.485 57.783 56.287 0.017 0.000 0.933 83 K CB -0.437 32.066 32.500 0.003 0.000 0.714 83 K HN 0.558 nan 8.250 nan 0.000 0.438 84 I N 1.182 121.772 120.570 0.033 0.000 2.179 84 I HA -0.292 3.878 4.170 -0.001 0.000 0.242 84 I C 2.435 178.584 176.117 0.054 0.000 1.088 84 I CA 0.709 62.028 61.300 0.032 0.000 1.357 84 I CB -0.282 37.736 38.000 0.029 0.000 1.051 84 I HN 0.055 nan 8.210 nan 0.000 0.409 85 L N 1.235 122.517 121.223 0.099 0.000 2.012 85 L HA -0.152 4.188 4.340 -0.001 0.000 0.210 85 L C 2.391 179.381 176.870 0.199 0.000 1.073 85 L CA 2.318 57.255 54.840 0.163 0.000 0.748 85 L CB -1.339 40.851 42.059 0.217 0.000 0.891 85 L HN 0.241 nan 8.230 nan 0.000 0.431 86 G N -0.221 108.653 108.800 0.124 0.000 2.514 86 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.217 86 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.217 86 G C 1.637 176.490 174.900 -0.077 0.000 1.198 86 G CA 1.355 46.361 45.100 -0.157 0.000 0.780 86 G HN 0.488 nan 8.290 nan 0.000 0.565 87 I N 0.391 120.938 120.570 -0.040 0.000 2.163 87 I HA -0.141 4.028 4.170 -0.001 0.000 0.243 87 I C 2.790 178.902 176.117 -0.008 0.000 1.085 87 I CA 1.148 62.433 61.300 -0.026 0.000 1.347 87 I CB -0.246 37.745 38.000 -0.014 0.000 1.044 87 I HN 0.123 nan 8.210 nan 0.000 0.408 88 E N 0.758 120.964 120.200 0.010 0.000 2.106 88 E HA -0.172 4.178 4.350 -0.001 0.000 0.192 88 E C 2.343 178.926 176.600 -0.029 0.000 0.984 88 E CA 1.667 58.065 56.400 -0.003 0.000 0.806 88 E CB -0.257 29.445 29.700 0.003 0.000 0.750 88 E HN 0.530 nan 8.360 nan 0.000 0.458 89 S N 0.056 115.775 115.700 0.033 0.000 2.474 89 S HA -0.036 4.433 4.470 -0.001 0.000 0.235 89 S C 1.901 176.509 174.600 0.014 0.000 0.997 89 S CA 0.479 58.716 58.200 0.062 0.000 0.949 89 S CB -0.224 63.090 63.200 0.189 0.000 0.766 89 S HN 0.182 nan 8.310 nan 0.000 0.517 90 L N 1.297 122.512 121.223 -0.013 0.000 2.592 90 L HA 0.271 4.610 4.340 -0.001 0.000 0.227 90 L C 1.245 178.095 176.870 -0.032 0.000 1.127 90 L CA -0.210 54.617 54.840 -0.021 0.000 0.884 90 L CB -0.098 41.944 42.059 -0.028 0.000 1.065 90 L HN 0.250 nan 8.230 nan 0.000 0.457 91 S N 0.520 116.184 115.700 -0.060 0.000 2.552 91 S HA 0.050 4.519 4.470 -0.001 0.000 0.289 91 S C -1.231 173.323 174.600 -0.077 0.000 1.304 91 S CA -1.104 57.063 58.200 -0.055 0.000 1.063 91 S CB 0.942 64.090 63.200 -0.086 0.000 0.848 91 S HN -0.019 nan 8.310 nan 0.000 0.499 92 P HA -0.175 nan 4.420 nan 0.000 0.216 92 P C 1.172 178.487 177.300 0.025 0.000 1.153 92 P CA 1.312 64.430 63.100 0.029 0.000 0.858 92 P CB -0.224 31.514 31.700 0.063 0.000 0.789 93 H N -0.623 118.439 119.070 -0.012 0.000 2.568 93 H HA 0.018 4.574 4.556 0.000 0.000 0.281 93 H C 0.863 176.189 175.328 -0.005 0.000 1.028 93 H CA 1.382 57.422 56.048 -0.013 0.000 1.199 93 H CB -0.601 29.144 29.762 -0.029 0.000 1.352 93 H HN 0.162 nan 8.280 nan 0.000 0.605 94 V N -1.478 118.239 119.914 -0.329 0.000 3.337 94 V HA 0.276 4.395 4.120 -0.001 0.000 0.307 94 V C 0.583 176.672 176.094 -0.009 0.000 1.505 94 V CA -0.073 62.122 62.300 -0.174 0.000 1.072 94 V CB -0.071 31.546 31.823 -0.343 0.000 0.929 94 V HN 0.362 nan 8.190 nan 0.000 0.455 95 S N 0.684 116.372 115.700 -0.020 0.000 2.562 95 S HA 0.626 5.095 4.470 -0.001 0.000 0.281 95 S C 1.351 175.971 174.600 0.034 0.000 1.333 95 S CA 0.802 59.011 58.200 0.016 0.000 1.052 95 S CB 0.851 64.055 63.200 0.007 0.000 0.884 95 S HN 2.024 nan 8.310 nan 0.000 0.506 96 G N 2.334 111.156 108.800 0.037 0.000 2.729 96 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.216 96 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.216 96 G C 0.264 175.186 174.900 0.036 0.000 1.252 96 G CA -0.016 45.103 45.100 0.032 0.000 0.751 96 G HN 0.843 nan 8.290 nan 0.000 0.527 97 N N 2.382 121.120 118.700 0.064 0.000 2.380 97 N HA 0.245 4.984 4.740 -0.001 0.000 0.292 97 N C 1.839 177.363 175.510 0.023 0.000 1.302 97 N CA 0.964 54.051 53.050 0.062 0.000 1.007 97 N CB 0.600 39.203 38.487 0.192 0.000 1.408 97 N HN 0.722 nan 8.380 nan 0.000 0.487 98 S N 2.167 117.853 115.700 -0.024 0.000 2.507 98 S HA -0.132 4.337 4.470 -0.001 0.000 0.235 98 S C 1.644 176.189 174.600 -0.091 0.000 0.988 98 S CA 0.673 58.855 58.200 -0.032 0.000 0.944 98 S CB 0.015 63.197 63.200 -0.030 0.000 0.762 98 S HN 0.582 nan 8.310 nan 0.000 0.526 99 K N 0.189 120.461 120.400 -0.215 0.000 2.209 99 K HA -0.002 4.317 4.320 -0.001 0.000 0.204 99 K C 0.157 176.484 176.600 -0.454 0.000 1.048 99 K CA 1.091 57.135 56.287 -0.404 0.000 0.940 99 K CB -0.163 31.956 32.500 -0.635 0.000 0.729 99 K HN 0.500 nan 8.250 nan 0.000 0.451 100 F N 1.226 121.170 119.950 -0.011 0.000 2.647 100 F HA 0.251 4.779 4.527 0.001 0.000 0.300 100 F C 0.171 175.976 175.800 0.009 0.000 1.106 100 F CA -0.544 57.450 58.000 -0.009 0.000 1.313 100 F CB 0.064 39.048 39.000 -0.027 0.000 1.007 100 F HN -0.015 nan 8.300 nan 0.000 0.536 101 E N -0.149 120.124 120.200 0.122 0.000 2.344 101 E HA -0.078 4.271 4.350 -0.001 0.000 0.270 101 E C 1.006 177.681 176.600 0.125 0.000 1.021 101 E CA -0.189 56.278 56.400 0.111 0.000 0.887 101 E CB 0.545 30.280 29.700 0.060 0.000 0.997 101 E HN 0.350 nan 8.360 nan 0.000 0.429 102 Y N 4.820 125.143 120.300 0.037 0.000 2.069 102 Y HA -0.326 4.223 4.550 -0.001 0.000 0.278 102 Y C 1.942 177.856 175.900 0.023 0.000 1.175 102 Y CA 2.539 60.659 58.100 0.032 0.000 1.134 102 Y CB -0.438 38.035 38.460 0.022 0.000 0.965 102 Y HN 0.728 nan 8.280 nan 0.000 0.498 103 A N 0.346 123.202 122.820 0.059 0.000 1.908 103 A HA -0.246 4.073 4.320 -0.001 0.000 0.218 103 A C 2.120 179.656 177.584 -0.079 0.000 1.181 103 A CA 1.973 53.995 52.037 -0.024 0.000 0.627 103 A CB -0.832 18.194 19.000 0.044 0.000 0.818 103 A HN 0.618 nan 8.150 nan 0.000 0.445 104 N N -0.208 118.463 118.700 -0.048 0.000 2.120 104 N HA -0.123 4.616 4.740 -0.001 0.000 0.188 104 N C 1.782 177.240 175.510 -0.087 0.000 1.024 104 N CA 1.767 54.781 53.050 -0.060 0.000 0.852 104 N CB -0.450 38.007 38.487 -0.051 0.000 1.003 104 N HN 0.573 nan 8.380 nan 0.000 0.424 105 M N 0.112 119.650 119.600 -0.103 0.000 2.132 105 M HA -0.067 4.412 4.480 -0.001 0.000 0.263 105 M C 2.104 178.308 176.300 -0.160 0.000 1.065 105 M CA 0.933 56.170 55.300 -0.105 0.000 1.122 105 M CB -0.287 32.277 32.600 -0.061 0.000 1.365 105 M HN -0.109 nan 8.290 nan 0.000 0.411 106 V N 0.589 120.336 119.914 -0.278 0.000 2.343 106 V HA -0.266 3.854 4.120 -0.001 0.000 0.247 106 V C 2.288 178.302 176.094 -0.132 0.000 1.051 106 V CA 1.959 64.105 62.300 -0.257 0.000 1.036 106 V CB -0.776 30.826 31.823 -0.369 0.000 0.654 106 V HN 0.518 nan 8.190 nan 0.000 0.451 107 E N 0.046 120.182 120.200 -0.106 0.000 2.058 107 E HA -0.287 4.063 4.350 -0.001 0.000 0.194 107 E C 1.906 178.475 176.600 -0.051 0.000 0.997 107 E CA 1.839 58.201 56.400 -0.063 0.000 0.801 107 E CB -0.085 29.584 29.700 -0.050 0.000 0.746 107 E HN 0.636 nan 8.360 nan 0.000 0.450 108 D N 0.242 120.608 120.400 -0.056 0.000 2.104 108 D HA -0.166 4.474 4.640 -0.001 0.000 0.194 108 D C 1.946 178.227 176.300 -0.031 0.000 0.994 108 D CA 1.127 55.102 54.000 -0.041 0.000 0.830 108 D CB -0.149 40.625 40.800 -0.044 0.000 0.959 108 D HN 0.235 nan 8.370 nan 0.000 0.452 109 I N 0.252 120.797 120.570 -0.040 0.000 2.179 109 I HA -0.250 3.919 4.170 -0.001 0.000 0.242 109 I C 2.396 178.503 176.117 -0.018 0.000 1.088 109 I CA 1.122 62.406 61.300 -0.028 0.000 1.357 109 I CB -0.127 37.847 38.000 -0.043 0.000 1.051 109 I HN -0.062 nan 8.210 nan 0.000 0.409 110 R N 0.262 120.747 120.500 -0.027 0.000 2.096 110 R HA -0.193 4.147 4.340 -0.001 0.000 0.235 110 R C 2.240 178.540 176.300 -0.001 0.000 1.127 110 R CA 1.385 57.477 56.100 -0.013 0.000 0.968 110 R CB -0.264 30.024 30.300 -0.020 0.000 0.861 110 R HN 0.390 nan 8.270 nan 0.000 0.440 111 E N 0.732 120.928 120.200 -0.006 0.000 2.077 111 E HA -0.249 4.100 4.350 -0.001 0.000 0.193 111 E C 1.828 178.434 176.600 0.011 0.000 0.989 111 E CA 1.336 57.737 56.400 0.001 0.000 0.800 111 E CB 0.156 29.852 29.700 -0.006 0.000 0.746 111 E HN -0.029 nan 8.360 nan 0.000 0.452 112 K N 0.144 120.550 120.400 0.010 0.000 2.057 112 K HA -0.113 4.206 4.320 -0.001 0.000 0.207 112 K C 1.852 178.473 176.600 0.035 0.000 1.049 112 K CA 1.389 57.688 56.287 0.020 0.000 0.931 112 K CB -0.467 32.042 32.500 0.016 0.000 0.714 112 K HN 0.027 nan 8.250 nan 0.000 0.440 113 V N 0.598 120.532 119.914 0.032 0.000 2.261 113 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 113 V C 2.216 178.349 176.094 0.066 0.000 1.047 113 V CA 2.135 64.464 62.300 0.047 0.000 1.015 113 V CB -0.740 31.103 31.823 0.033 0.000 0.642 113 V HN 0.374 nan 8.190 nan 0.000 0.446 114 S N 0.902 116.632 115.700 0.050 0.000 2.368 114 S HA -0.263 4.207 4.470 -0.001 0.000 0.226 114 S C 2.209 176.851 174.600 0.069 0.000 1.044 114 S CA 2.118 60.352 58.200 0.057 0.000 1.062 114 S CB -0.485 62.736 63.200 0.036 0.000 0.931 114 S HN 0.847 nan 8.310 nan 0.000 0.440 115 S N 1.056 116.789 115.700 0.055 0.000 2.428 115 S HA 0.012 4.481 4.470 -0.001 0.000 0.230 115 S C 1.578 176.221 174.600 0.072 0.000 1.014 115 S CA 0.589 58.819 58.200 0.049 0.000 0.957 115 S CB -0.248 62.970 63.200 0.031 0.000 0.784 115 S HN 0.350 nan 8.310 nan 0.000 0.499 116 E N 1.108 121.369 120.200 0.100 0.000 2.112 116 E HA 0.081 4.431 4.350 -0.001 0.000 0.190 116 E C 2.064 178.812 176.600 0.247 0.000 0.979 116 E CA 0.733 57.227 56.400 0.158 0.000 0.814 116 E CB -0.290 29.493 29.700 0.139 0.000 0.762 116 E HN 0.488 nan 8.360 nan 0.000 0.460 117 M N 0.451 120.187 119.600 0.227 0.000 2.099 117 M HA -0.107 4.372 4.480 -0.001 0.000 0.262 117 M C 2.161 178.644 176.300 0.304 0.000 1.067 117 M CA 1.164 56.670 55.300 0.343 0.000 1.124 117 M CB -0.960 31.806 32.600 0.277 0.000 1.353 117 M HN 0.001 nan 8.290 nan 0.000 0.410 118 E N 0.658 120.961 120.200 0.172 0.000 2.171 118 E HA -0.209 4.140 4.350 -0.001 0.000 0.197 118 E C 2.058 178.668 176.600 0.017 0.000 0.997 118 E CA 1.407 57.867 56.400 0.099 0.000 0.810 118 E CB -0.205 29.529 29.700 0.056 0.000 0.738 118 E HN 0.357 nan 8.360 nan 0.000 0.467 119 R N -1.492 118.996 120.500 -0.020 0.000 2.120 119 R HA -0.101 4.239 4.340 -0.001 0.000 0.234 119 R C 1.154 177.158 176.300 -0.493 0.000 1.123 119 R CA 1.528 57.486 56.100 -0.236 0.000 0.975 119 R CB -0.111 30.046 30.300 -0.239 0.000 0.866 119 R HN 0.256 nan 8.270 nan 0.000 0.446 120 F N -2.036 117.749 119.950 -0.276 0.000 2.727 120 F HA 0.255 4.781 4.527 -0.002 0.000 0.302 120 F C -0.168 175.100 175.800 -0.886 0.000 1.107 120 F CA -0.250 57.362 58.000 -0.648 0.000 1.277 120 F CB 0.808 39.237 39.000 -0.952 0.000 1.079 120 F HN -0.169 nan 8.300 nan 0.000 0.594 121 F N 1.158 121.202 119.950 0.157 0.000 2.660 121 F HA 0.446 4.972 4.527 -0.002 0.000 0.352 121 F C -2.356 173.475 175.800 0.052 0.000 1.257 121 F CA -2.746 55.311 58.000 0.096 0.000 1.200 121 F CB -0.614 38.441 39.000 0.092 0.000 1.473 121 F HN -0.235 nan 8.300 nan 0.000 0.561 122 P HA 0.000 nan 4.420 nan 0.000 0.216 122 P CA 0.000 63.147 63.100 0.078 0.000 0.800 122 P CB 0.000 31.719 31.700 0.032 0.000 0.726