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_C 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 0.000 177.688 177.584 0.174 0.000 1.274 60 A CA 0.000 52.093 52.037 0.094 0.000 0.836 60 A CB 0.000 19.043 19.000 0.071 0.000 0.831 61 F N 1.915 121.864 119.950 -0.001 0.000 2.610 61 F HA 0.482 5.007 4.527 -0.003 0.000 0.355 61 F C -0.684 175.112 175.800 -0.006 0.000 1.140 61 F CA -0.583 57.413 58.000 -0.007 0.000 1.037 61 F CB 0.948 39.922 39.000 -0.042 0.000 1.287 61 F HN 0.365 nan 8.300 nan 0.000 0.457 62 N N 4.820 123.232 118.700 -0.480 0.000 2.437 62 N HA 0.062 4.800 4.740 -0.003 0.000 0.259 62 N C 0.710 175.877 175.510 -0.572 0.000 0.983 62 N CA -0.025 52.792 53.050 -0.389 0.000 0.937 62 N CB 1.731 40.113 38.487 -0.176 0.000 1.122 62 N HN 0.799 nan 8.380 nan 0.000 0.499 63 Q N 2.400 121.928 119.800 -0.452 0.000 2.124 63 Q HA -0.068 4.270 4.340 -0.003 0.000 0.202 63 Q C 1.250 177.201 176.000 -0.082 0.000 0.977 63 Q CA 1.997 57.619 55.803 -0.300 0.000 0.850 63 Q CB -0.145 28.514 28.738 -0.132 0.000 0.901 63 Q HN 0.704 nan 8.270 nan 0.000 0.429 64 T N 0.881 115.389 114.554 -0.078 0.000 2.708 64 T HA -0.121 4.228 4.350 -0.003 0.000 0.266 64 T C 1.397 176.083 174.700 -0.024 0.000 1.037 64 T CA 1.399 63.480 62.100 -0.032 0.000 1.146 64 T CB -0.230 68.617 68.868 -0.036 0.000 0.865 64 T HN 0.328 nan 8.240 nan 0.000 0.435 65 E N 0.607 120.779 120.200 -0.047 0.000 2.110 65 E HA -0.067 4.282 4.350 -0.003 0.000 0.193 65 E C 1.911 178.508 176.600 -0.005 0.000 0.988 65 E CA 0.732 57.112 56.400 -0.032 0.000 0.804 65 E CB -0.446 29.230 29.700 -0.040 0.000 0.745 65 E HN 0.553 nan 8.360 nan 0.000 0.458 66 F N 2.803 122.658 119.950 -0.158 0.000 2.102 66 F HA -0.198 4.327 4.527 -0.002 0.000 0.298 66 F C 1.899 177.677 175.800 -0.037 0.000 1.105 66 F CA 1.402 59.347 58.000 -0.092 0.000 1.239 66 F CB -0.091 38.821 39.000 -0.147 0.000 0.991 66 F HN -0.058 nan 8.300 nan 0.000 0.474 67 N N 0.807 119.548 118.700 0.068 0.000 2.104 67 N HA -0.180 4.559 4.740 -0.003 0.000 0.190 67 N C 1.755 177.212 175.510 -0.088 0.000 1.024 67 N CA 1.419 54.461 53.050 -0.013 0.000 0.853 67 N CB -0.418 38.101 38.487 0.052 0.000 1.008 67 N HN 0.361 nan 8.380 nan 0.000 0.424 68 K N 0.330 120.688 120.400 -0.069 0.000 2.002 68 K HA -0.084 4.234 4.320 -0.003 0.000 0.209 68 K C 1.941 178.482 176.600 -0.098 0.000 1.048 68 K CA 0.733 56.979 56.287 -0.068 0.000 0.930 68 K CB -0.300 32.172 32.500 -0.047 0.000 0.714 68 K HN 0.000 nan 8.250 nan 0.000 0.438 69 L N 1.151 122.297 121.223 -0.129 0.000 2.017 69 L HA -0.150 4.188 4.340 -0.003 0.000 0.208 69 L C 2.040 178.794 176.870 -0.193 0.000 1.073 69 L CA 1.407 56.160 54.840 -0.144 0.000 0.745 69 L CB -0.677 41.295 42.059 -0.145 0.000 0.894 69 L HN 0.161 nan 8.230 nan 0.000 0.432 70 L N -0.993 120.041 121.223 -0.316 0.000 1.990 70 L HA -0.221 4.117 4.340 -0.003 0.000 0.213 70 L C 2.356 179.129 176.870 -0.163 0.000 1.072 70 L CA 2.042 56.698 54.840 -0.308 0.000 0.755 70 L CB -0.885 40.909 42.059 -0.441 0.000 0.889 70 L HN 0.360 nan 8.230 nan 0.000 0.432 71 L N -0.238 120.909 121.223 -0.127 0.000 2.046 71 L HA -0.204 4.134 4.340 -0.003 0.000 0.208 71 L C 2.551 179.381 176.870 -0.068 0.000 1.077 71 L CA 2.067 56.859 54.840 -0.080 0.000 0.747 71 L CB -0.773 41.249 42.059 -0.060 0.000 0.896 71 L HN 0.548 nan 8.230 nan 0.000 0.432 72 E N -1.223 118.934 120.200 -0.070 0.000 2.085 72 E HA -0.275 4.074 4.350 -0.003 0.000 0.194 72 E C 2.239 178.808 176.600 -0.052 0.000 0.994 72 E CA 1.890 58.257 56.400 -0.055 0.000 0.801 72 E CB -0.173 29.496 29.700 -0.052 0.000 0.743 72 E HN 0.660 nan 8.360 nan 0.000 0.453 73 C N 0.076 119.337 119.300 -0.065 0.000 2.436 73 C HA -0.135 4.323 4.460 -0.003 0.000 0.277 73 C C 2.821 177.784 174.990 -0.045 0.000 1.241 73 C CA 1.067 60.051 59.018 -0.055 0.000 1.721 73 C CB -1.049 26.650 27.740 -0.069 0.000 2.043 73 C HN 0.601 nan 8.230 nan 0.000 0.472 74 V N -0.454 119.430 119.914 -0.051 0.000 2.453 74 V HA -0.082 4.036 4.120 -0.003 0.000 0.247 74 V C 2.112 178.188 176.094 -0.030 0.000 1.048 74 V CA 2.095 64.372 62.300 -0.039 0.000 1.049 74 V CB -1.175 30.623 31.823 -0.042 0.000 0.672 74 V HN 0.370 nan 8.190 nan 0.000 0.457 75 V N 0.391 120.286 119.914 -0.032 0.000 2.307 75 V HA -0.224 3.894 4.120 -0.003 0.000 0.245 75 V C 2.722 178.805 176.094 -0.018 0.000 1.045 75 V CA 2.593 64.878 62.300 -0.024 0.000 1.024 75 V CB -0.868 30.939 31.823 -0.027 0.000 0.651 75 V HN 0.600 nan 8.190 nan 0.000 0.449 76 K N -0.270 120.117 120.400 -0.021 0.000 2.057 76 K HA -0.192 4.126 4.320 -0.003 0.000 0.207 76 K C 2.234 178.827 176.600 -0.011 0.000 1.049 76 K CA 1.988 58.265 56.287 -0.016 0.000 0.931 76 K CB -0.278 32.211 32.500 -0.020 0.000 0.714 76 K HN 0.486 nan 8.250 nan 0.000 0.440 77 T N 0.696 115.242 114.554 -0.014 0.000 2.708 77 T HA -0.173 4.175 4.350 -0.003 0.000 0.266 77 T C 1.712 176.410 174.700 -0.002 0.000 1.037 77 T CA 1.496 63.591 62.100 -0.009 0.000 1.146 77 T CB -0.236 68.625 68.868 -0.012 0.000 0.865 77 T HN 0.260 nan 8.240 nan 0.000 0.435 78 Q N 1.226 121.023 119.800 -0.004 0.000 2.096 78 Q HA -0.051 4.287 4.340 -0.003 0.000 0.204 78 Q C 2.447 178.454 176.000 0.011 0.000 0.982 78 Q CA 1.905 57.710 55.803 0.002 0.000 0.850 78 Q CB -0.937 27.799 28.738 -0.002 0.000 0.901 78 Q HN 0.396 nan 8.270 nan 0.000 0.422 79 S N -0.959 114.745 115.700 0.007 0.000 2.368 79 S HA -0.086 4.382 4.470 -0.003 0.000 0.224 79 S C 1.940 176.550 174.600 0.016 0.000 1.029 79 S CA 1.285 59.492 58.200 0.012 0.000 0.988 79 S CB -0.305 62.898 63.200 0.004 0.000 0.838 79 S HN 0.555 nan 8.310 nan 0.000 0.462 80 S N 0.708 116.414 115.700 0.010 0.000 2.368 80 S HA -0.038 4.430 4.470 -0.003 0.000 0.224 80 S C 1.873 176.484 174.600 0.019 0.000 1.029 80 S CA 1.138 59.344 58.200 0.011 0.000 0.988 80 S CB -0.407 62.796 63.200 0.004 0.000 0.838 80 S HN 0.374 nan 8.310 nan 0.000 0.462 81 V N 1.941 121.868 119.914 0.020 0.000 2.515 81 V HA -0.139 3.980 4.120 -0.003 0.000 0.250 81 V C 2.610 178.734 176.094 0.049 0.000 1.058 81 V CA 1.452 63.768 62.300 0.027 0.000 1.064 81 V CB -1.097 30.738 31.823 0.019 0.000 0.675 81 V HN 0.530 nan 8.190 nan 0.000 0.461 82 A N -0.159 122.696 122.820 0.058 0.000 1.908 82 A HA -0.208 4.110 4.320 -0.003 0.000 0.218 82 A C 2.295 179.954 177.584 0.124 0.000 1.181 82 A CA 1.654 53.754 52.037 0.105 0.000 0.627 82 A CB -0.372 18.686 19.000 0.097 0.000 0.818 82 A HN 0.440 nan 8.150 nan 0.000 0.445 83 K N -0.259 120.181 120.400 0.065 0.000 2.057 83 K HA -0.060 4.259 4.320 -0.003 0.000 0.207 83 K C 1.876 178.499 176.600 0.037 0.000 1.049 83 K CA 1.417 57.725 56.287 0.035 0.000 0.931 83 K CB -0.599 31.909 32.500 0.013 0.000 0.714 83 K HN 0.603 nan 8.250 nan 0.000 0.440 84 I N 1.047 121.641 120.570 0.040 0.000 2.226 84 I HA -0.277 3.892 4.170 -0.003 0.000 0.245 84 I C 2.425 178.575 176.117 0.056 0.000 1.100 84 I CA 0.644 61.964 61.300 0.034 0.000 1.374 84 I CB -0.286 37.729 38.000 0.025 0.000 1.057 84 I HN -0.001 nan 8.210 nan 0.000 0.413 85 L N 1.091 122.370 121.223 0.093 0.000 2.042 85 L HA -0.114 4.225 4.340 -0.003 0.000 0.210 85 L C 2.395 179.397 176.870 0.219 0.000 1.076 85 L CA 2.214 57.138 54.840 0.140 0.000 0.749 85 L CB -1.188 40.961 42.059 0.150 0.000 0.893 85 L HN 0.223 nan 8.230 nan 0.000 0.432 86 G N -0.171 108.759 108.800 0.217 0.000 2.491 86 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.218 86 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.218 86 G C 1.617 176.508 174.900 -0.015 0.000 1.180 86 G CA 1.330 46.432 45.100 0.002 0.000 0.774 86 G HN 0.475 nan 8.290 nan 0.000 0.562 87 I N 0.498 121.066 120.570 -0.004 0.000 2.163 87 I HA -0.149 4.019 4.170 -0.003 0.000 0.243 87 I C 2.789 178.910 176.117 0.007 0.000 1.085 87 I CA 1.195 62.492 61.300 -0.007 0.000 1.347 87 I CB -0.276 37.722 38.000 -0.002 0.000 1.044 87 I HN 0.131 nan 8.210 nan 0.000 0.408 88 E N 0.901 121.112 120.200 0.019 0.000 2.110 88 E HA -0.189 4.159 4.350 -0.003 0.000 0.193 88 E C 2.341 178.928 176.600 -0.022 0.000 0.988 88 E CA 1.760 58.159 56.400 -0.002 0.000 0.804 88 E CB -0.344 29.349 29.700 -0.013 0.000 0.745 88 E HN 0.573 nan 8.360 nan 0.000 0.458 89 S N 0.481 116.207 115.700 0.043 0.000 2.442 89 S HA -0.083 4.386 4.470 -0.003 0.000 0.236 89 S C 1.997 176.614 174.600 0.028 0.000 1.007 89 S CA 0.686 58.931 58.200 0.075 0.000 0.965 89 S CB -0.360 62.965 63.200 0.208 0.000 0.773 89 S HN 0.197 nan 8.310 nan 0.000 0.504 90 L N 1.120 122.345 121.223 0.003 0.000 2.567 90 L HA 0.244 4.582 4.340 -0.003 0.000 0.225 90 L C 1.097 177.957 176.870 -0.017 0.000 1.119 90 L CA -0.230 54.605 54.840 -0.008 0.000 0.871 90 L CB -0.283 41.766 42.059 -0.017 0.000 1.036 90 L HN 0.180 nan 8.230 nan 0.000 0.459 91 S N 0.606 116.284 115.700 -0.037 0.000 2.552 91 S HA 0.035 4.503 4.470 -0.003 0.000 0.289 91 S C -1.215 173.360 174.600 -0.043 0.000 1.304 91 S CA -1.042 57.145 58.200 -0.022 0.000 1.063 91 S CB 1.064 64.238 63.200 -0.043 0.000 0.848 91 S HN -0.005 nan 8.310 nan 0.000 0.499 92 P HA -0.183 nan 4.420 nan 0.000 0.216 92 P C 1.312 178.642 177.300 0.050 0.000 1.153 92 P CA 1.257 64.387 63.100 0.051 0.000 0.858 92 P CB -0.145 31.602 31.700 0.078 0.000 0.789 93 H N -0.806 118.265 119.070 0.001 0.000 2.521 93 H HA -0.001 4.553 4.556 -0.003 0.000 0.286 93 H C 1.186 176.528 175.328 0.023 0.000 1.034 93 H CA 1.664 57.715 56.048 0.005 0.000 1.278 93 H CB -0.864 28.892 29.762 -0.010 0.000 1.386 93 H HN 0.158 nan 8.280 nan 0.000 0.567 94 V N -0.630 119.034 119.914 -0.417 0.000 3.528 94 V HA 0.246 4.364 4.120 -0.003 0.000 0.294 94 V C 0.804 176.883 176.094 -0.025 0.000 1.404 94 V CA -0.035 62.148 62.300 -0.195 0.000 1.065 94 V CB -0.238 31.400 31.823 -0.309 0.000 0.904 94 V HN 0.393 nan 8.190 nan 0.000 0.435 95 S N 0.902 116.582 115.700 -0.033 0.000 2.560 95 S HA 0.510 4.978 4.470 -0.003 0.000 0.284 95 S C 1.377 175.993 174.600 0.026 0.000 1.327 95 S CA 0.705 58.910 58.200 0.009 0.000 1.055 95 S CB 0.569 63.772 63.200 0.006 0.000 0.868 95 S HN 2.120 nan 8.310 nan 0.000 0.506 96 G N 1.328 110.145 108.800 0.029 0.000 2.176 96 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.253 96 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.253 96 G C -0.045 174.872 174.900 0.028 0.000 0.979 96 G CA 0.154 45.269 45.100 0.025 0.000 0.641 96 G HN 0.944 nan 8.290 nan 0.000 0.530 97 N N 0.445 119.173 118.700 0.045 0.000 2.417 97 N HA 0.509 5.248 4.740 -0.003 0.000 0.274 97 N C 1.371 176.887 175.510 0.010 0.000 0.987 97 N CA 0.324 53.396 53.050 0.037 0.000 0.912 97 N CB 1.628 40.184 38.487 0.114 0.000 1.177 97 N HN 0.299 nan 8.380 nan 0.000 0.490 98 S N 2.863 118.536 115.700 -0.045 0.000 2.501 98 S HA 0.013 4.481 4.470 -0.003 0.000 0.220 98 S C 1.494 176.023 174.600 -0.118 0.000 0.997 98 S CA 0.423 58.593 58.200 -0.051 0.000 0.919 98 S CB 0.045 63.219 63.200 -0.043 0.000 0.778 98 S HN 0.598 nan 8.310 nan 0.000 0.523 99 K N -0.147 120.098 120.400 -0.258 0.000 2.280 99 K HA 0.032 4.351 4.320 -0.003 0.000 0.202 99 K C 0.017 176.325 176.600 -0.486 0.000 1.047 99 K CA 1.016 57.021 56.287 -0.470 0.000 0.942 99 K CB -0.117 31.915 32.500 -0.779 0.000 0.739 99 K HN 0.482 nan 8.250 nan 0.000 0.457 100 F N 0.497 120.436 119.950 -0.018 0.000 2.683 100 F HA 0.264 4.789 4.527 -0.003 0.000 0.306 100 F C 0.101 175.901 175.800 -0.000 0.000 1.102 100 F CA -0.709 57.280 58.000 -0.019 0.000 1.244 100 F CB 0.254 39.231 39.000 -0.039 0.000 1.029 100 F HN -0.093 nan 8.300 nan 0.000 0.545 101 E N -0.375 119.905 120.200 0.135 0.000 2.360 101 E HA -0.033 4.315 4.350 -0.003 0.000 0.269 101 E C 1.059 177.737 176.600 0.131 0.000 1.022 101 E CA -0.063 56.409 56.400 0.119 0.000 0.887 101 E CB 0.592 30.334 29.700 0.070 0.000 0.990 101 E HN 0.298 nan 8.360 nan 0.000 0.426 102 Y N 4.633 124.958 120.300 0.040 0.000 2.081 102 Y HA -0.316 4.233 4.550 -0.002 0.000 0.280 102 Y C 1.885 177.801 175.900 0.026 0.000 1.163 102 Y CA 2.472 60.592 58.100 0.034 0.000 1.135 102 Y CB -0.409 38.063 38.460 0.022 0.000 0.970 102 Y HN 0.709 nan 8.280 nan 0.000 0.498 103 A N 0.463 123.351 122.820 0.114 0.000 1.908 103 A HA -0.262 4.056 4.320 -0.003 0.000 0.218 103 A C 2.113 179.663 177.584 -0.056 0.000 1.181 103 A CA 2.042 54.090 52.037 0.019 0.000 0.627 103 A CB -0.872 18.172 19.000 0.073 0.000 0.818 103 A HN 0.630 nan 8.150 nan 0.000 0.445 104 N N -0.323 118.359 118.700 -0.030 0.000 2.120 104 N HA -0.116 4.622 4.740 -0.003 0.000 0.188 104 N C 1.787 177.254 175.510 -0.071 0.000 1.024 104 N CA 1.780 54.803 53.050 -0.044 0.000 0.852 104 N CB -0.421 38.045 38.487 -0.034 0.000 1.003 104 N HN 0.590 nan 8.380 nan 0.000 0.424 105 M N 0.013 119.560 119.600 -0.088 0.000 2.156 105 M HA -0.059 4.419 4.480 -0.003 0.000 0.264 105 M C 2.108 178.317 176.300 -0.151 0.000 1.067 105 M CA 0.876 56.121 55.300 -0.092 0.000 1.131 105 M CB -0.248 32.320 32.600 -0.053 0.000 1.368 105 M HN -0.120 nan 8.290 nan 0.000 0.416 106 V N 0.742 120.496 119.914 -0.267 0.000 2.392 106 V HA -0.267 3.851 4.120 -0.003 0.000 0.249 106 V C 2.281 178.301 176.094 -0.123 0.000 1.059 106 V CA 2.275 64.426 62.300 -0.249 0.000 1.051 106 V CB -0.783 30.828 31.823 -0.353 0.000 0.658 106 V HN 0.478 nan 8.190 nan 0.000 0.455 107 E N 0.728 120.871 120.200 -0.095 0.000 2.038 107 E HA -0.278 4.070 4.350 -0.003 0.000 0.195 107 E C 1.847 178.420 176.600 -0.045 0.000 1.000 107 E CA 2.112 58.480 56.400 -0.054 0.000 0.803 107 E CB -0.396 29.278 29.700 -0.043 0.000 0.750 107 E HN 0.637 nan 8.360 nan 0.000 0.448 108 D N -0.664 119.707 120.400 -0.049 0.000 2.123 108 D HA -0.131 4.507 4.640 -0.003 0.000 0.196 108 D C 1.884 178.168 176.300 -0.027 0.000 0.992 108 D CA 1.654 55.633 54.000 -0.035 0.000 0.833 108 D CB -0.053 40.725 40.800 -0.036 0.000 0.954 108 D HN 0.271 nan 8.370 nan 0.000 0.455 109 I N -0.001 120.547 120.570 -0.038 0.000 2.179 109 I HA -0.250 3.919 4.170 -0.003 0.000 0.242 109 I C 2.450 178.556 176.117 -0.019 0.000 1.088 109 I CA 1.047 62.330 61.300 -0.029 0.000 1.357 109 I CB -0.190 37.782 38.000 -0.046 0.000 1.051 109 I HN -0.032 nan 8.210 nan 0.000 0.409 110 R N 0.586 121.071 120.500 -0.025 0.000 2.096 110 R HA -0.170 4.169 4.340 -0.003 0.000 0.235 110 R C 2.198 178.498 176.300 -0.000 0.000 1.127 110 R CA 1.413 57.506 56.100 -0.012 0.000 0.968 110 R CB -0.245 30.045 30.300 -0.016 0.000 0.861 110 R HN 0.457 nan 8.270 nan 0.000 0.440 111 E N 0.338 120.535 120.200 -0.004 0.000 2.077 111 E HA -0.241 4.108 4.350 -0.003 0.000 0.193 111 E C 1.890 178.497 176.600 0.012 0.000 0.989 111 E CA 1.144 57.546 56.400 0.004 0.000 0.800 111 E CB 0.002 29.701 29.700 -0.002 0.000 0.746 111 E HN 0.072 nan 8.360 nan 0.000 0.452 112 K N 1.044 121.450 120.400 0.010 0.000 2.057 112 K HA -0.130 4.188 4.320 -0.003 0.000 0.207 112 K C 1.944 178.562 176.600 0.030 0.000 1.049 112 K CA 0.983 57.282 56.287 0.018 0.000 0.931 112 K CB -0.290 32.218 32.500 0.013 0.000 0.714 112 K HN -0.063 nan 8.250 nan 0.000 0.440 113 V N 0.353 120.282 119.914 0.025 0.000 2.295 113 V HA -0.240 3.878 4.120 -0.003 0.000 0.246 113 V C 2.247 178.373 176.094 0.054 0.000 1.049 113 V CA 2.074 64.395 62.300 0.035 0.000 1.024 113 V CB -0.668 31.169 31.823 0.023 0.000 0.648 113 V HN 0.374 nan 8.190 nan 0.000 0.447 114 S N 0.688 116.415 115.700 0.045 0.000 2.372 114 S HA -0.247 4.221 4.470 -0.003 0.000 0.227 114 S C 2.249 176.890 174.600 0.068 0.000 1.044 114 S CA 2.091 60.323 58.200 0.054 0.000 1.050 114 S CB -0.397 62.825 63.200 0.036 0.000 0.901 114 S HN 0.854 nan 8.310 nan 0.000 0.447 115 S N 0.951 116.686 115.700 0.059 0.000 2.406 115 S HA 0.008 4.477 4.470 -0.003 0.000 0.228 115 S C 1.572 176.228 174.600 0.095 0.000 1.020 115 S CA 0.614 58.851 58.200 0.061 0.000 0.965 115 S CB -0.267 62.959 63.200 0.043 0.000 0.798 115 S HN 0.382 nan 8.310 nan 0.000 0.488 116 E N 1.162 121.429 120.200 0.113 0.000 2.112 116 E HA 0.095 4.443 4.350 -0.003 0.000 0.190 116 E C 2.113 178.869 176.600 0.260 0.000 0.979 116 E CA 0.684 57.189 56.400 0.175 0.000 0.814 116 E CB -0.332 29.440 29.700 0.119 0.000 0.762 116 E HN 0.489 nan 8.360 nan 0.000 0.460 117 M N 0.545 120.268 119.600 0.204 0.000 2.099 117 M HA -0.126 4.352 4.480 -0.003 0.000 0.262 117 M C 2.213 178.679 176.300 0.276 0.000 1.067 117 M CA 1.227 56.691 55.300 0.274 0.000 1.124 117 M CB -0.832 31.888 32.600 0.201 0.000 1.353 117 M HN 0.019 nan 8.290 nan 0.000 0.410 118 E N 0.648 120.951 120.200 0.171 0.000 2.209 118 E HA -0.201 4.147 4.350 -0.003 0.000 0.196 118 E C 2.014 178.650 176.600 0.059 0.000 0.993 118 E CA 1.342 57.809 56.400 0.112 0.000 0.819 118 E CB -0.231 29.511 29.700 0.069 0.000 0.745 118 E HN 0.344 nan 8.360 nan 0.000 0.477 119 R N -1.393 119.147 120.500 0.066 0.000 2.096 119 R HA -0.096 4.242 4.340 -0.003 0.000 0.235 119 R C 1.213 177.304 176.300 -0.348 0.000 1.127 119 R CA 1.562 57.597 56.100 -0.108 0.000 0.968 119 R CB -0.137 30.143 30.300 -0.033 0.000 0.861 119 R HN 0.283 nan 8.270 nan 0.000 0.440 120 F N -1.984 117.846 119.950 -0.201 0.000 2.694 120 F HA 0.254 4.780 4.527 -0.002 0.000 0.292 120 F C -0.169 175.093 175.800 -0.898 0.000 1.121 120 F CA -0.146 57.520 58.000 -0.558 0.000 1.352 120 F CB 0.823 39.426 39.000 -0.662 0.000 1.107 120 F HN -0.172 nan 8.300 nan 0.000 0.597 121 F N 1.537 121.597 119.950 0.182 0.000 2.931 121 F HA 0.393 4.919 4.527 -0.002 0.000 0.375 121 F C -2.522 173.316 175.800 0.064 0.000 1.243 121 F CA -2.389 55.676 58.000 0.109 0.000 1.206 121 F CB -0.067 38.997 39.000 0.107 0.000 1.643 121 F HN -0.242 nan 8.300 nan 0.000 0.593 122 P HA 0.000 nan 4.420 nan 0.000 0.216 122 P CA 0.000 63.156 63.100 0.094 0.000 0.800 122 P CB 0.000 31.720 31.700 0.034 0.000 0.726