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 1fse_1_E DATA FIRST_RESID 11 DATA SEQUENCE LLTKREREVF ELLVQDKTTK EIASELFISE KTVRNHISNA MQKLGVKGRS DATA SEQUENCE QAVVELLRMG ELEL 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.840 176.870 -0.049 0.000 1.165 11 L CA 0.000 54.812 54.840 -0.046 0.000 0.813 11 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 12 L N 2.352 123.536 121.223 -0.065 0.000 4.625 12 L HA -0.189 4.152 4.340 0.000 0.000 0.580 12 L C 0.515 177.360 176.870 -0.042 0.000 1.001 12 L CA 0.817 55.618 54.840 -0.066 0.000 0.521 12 L CB -0.947 41.052 42.059 -0.100 0.000 0.337 12 L HN 0.534 nan 8.230 nan 0.000 1.151 13 T N 0.138 114.671 114.554 -0.034 0.000 2.766 13 T HA 0.139 4.489 4.350 0.000 0.000 0.295 13 T C 1.033 175.702 174.700 -0.053 0.000 1.024 13 T CA -0.053 62.026 62.100 -0.036 0.000 1.018 13 T CB 1.521 70.369 68.868 -0.034 0.000 1.002 13 T HN 0.755 nan 8.240 nan 0.000 0.532 14 K N 0.083 120.455 120.400 -0.046 0.000 2.044 14 K HA -0.200 4.121 4.320 0.000 0.000 0.210 14 K C 2.436 178.994 176.600 -0.070 0.000 1.049 14 K CA 1.346 57.608 56.287 -0.042 0.000 0.927 14 K CB -0.134 32.353 32.500 -0.022 0.000 0.713 14 K HN 0.501 nan 8.250 nan 0.000 0.443 15 R N 1.041 121.455 120.500 -0.143 0.000 2.119 15 R HA -0.005 4.335 4.340 0.000 0.000 0.222 15 R C 1.745 177.876 176.300 -0.282 0.000 1.088 15 R CA 1.518 57.483 56.100 -0.224 0.000 0.984 15 R CB -0.034 30.064 30.300 -0.337 0.000 0.884 15 R HN 0.352 nan 8.270 nan 0.000 0.447 16 E N -0.297 119.726 120.200 -0.296 0.000 2.058 16 E HA -0.250 4.100 4.350 0.000 0.000 0.194 16 E C 1.986 178.669 176.600 0.139 0.000 0.997 16 E CA 1.330 57.704 56.400 -0.042 0.000 0.801 16 E CB -0.158 29.550 29.700 0.013 0.000 0.746 16 E HN 0.215 nan 8.360 nan 0.000 0.450 17 R N 1.032 121.556 120.500 0.040 0.000 2.080 17 R HA -0.205 4.135 4.340 0.000 0.000 0.236 17 R C 2.032 178.387 176.300 0.091 0.000 1.137 17 R CA 1.846 57.985 56.100 0.065 0.000 0.943 17 R CB -0.078 30.227 30.300 0.009 0.000 0.846 17 R HN 0.234 nan 8.270 nan 0.000 0.431 18 E N -0.334 119.888 120.200 0.036 0.000 2.160 18 E HA -0.165 4.185 4.350 0.000 0.000 0.195 18 E C 2.013 178.629 176.600 0.027 0.000 0.991 18 E CA 1.345 57.760 56.400 0.024 0.000 0.810 18 E CB 0.011 29.712 29.700 0.002 0.000 0.742 18 E HN 0.188 nan 8.360 nan 0.000 0.466 19 V N 0.614 120.549 119.914 0.034 0.000 2.307 19 V HA -0.219 3.901 4.120 0.000 0.000 0.245 19 V C 1.898 177.946 176.094 -0.075 0.000 1.045 19 V CA 1.628 63.911 62.300 -0.028 0.000 1.024 19 V CB -0.453 31.349 31.823 -0.036 0.000 0.651 19 V HN 0.171 nan 8.190 nan 0.000 0.449 20 F N 0.508 120.449 119.950 -0.014 0.000 2.186 20 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 20 F C 2.452 178.245 175.800 -0.011 0.000 1.090 20 F CA 1.611 59.605 58.000 -0.009 0.000 1.307 20 F CB -0.362 38.632 39.000 -0.009 0.000 1.019 20 F HN 0.186 nan 8.300 nan 0.000 0.489 21 E N -0.226 120.060 120.200 0.144 0.000 2.118 21 E HA -0.232 4.118 4.350 0.000 0.000 0.195 21 E C 2.027 178.643 176.600 0.026 0.000 0.992 21 E CA 1.067 57.510 56.400 0.071 0.000 0.804 21 E CB -0.249 29.480 29.700 0.048 0.000 0.741 21 E HN 0.242 nan 8.360 nan 0.000 0.458 22 L N 0.304 121.525 121.223 -0.002 0.000 2.179 22 L HA -0.104 4.237 4.340 0.000 0.000 0.208 22 L C 2.045 178.887 176.870 -0.047 0.000 1.096 22 L CA 0.876 55.697 54.840 -0.031 0.000 0.779 22 L CB -0.499 41.529 42.059 -0.051 0.000 0.922 22 L HN 0.177 nan 8.230 nan 0.000 0.443 23 L N -0.210 120.970 121.223 -0.073 0.000 2.079 23 L HA -0.143 4.197 4.340 0.000 0.000 0.210 23 L C 2.268 179.118 176.870 -0.034 0.000 1.081 23 L CA 1.797 56.583 54.840 -0.091 0.000 0.752 23 L CB -0.797 41.164 42.059 -0.164 0.000 0.896 23 L HN 0.300 nan 8.230 nan 0.000 0.433 24 V N -4.256 115.659 119.914 0.001 0.000 3.649 24 V HA 0.059 4.180 4.120 0.000 0.000 0.275 24 V C 1.427 177.524 176.094 0.005 0.000 1.281 24 V CA 0.233 62.542 62.300 0.015 0.000 1.143 24 V CB -0.385 31.463 31.823 0.041 0.000 0.892 24 V HN 0.382 nan 8.190 nan 0.000 0.441 25 Q N 0.500 120.296 119.800 -0.006 0.000 2.188 25 Q HA 0.214 4.554 4.340 0.000 0.000 0.212 25 Q C 0.177 176.168 176.000 -0.015 0.000 0.846 25 Q CA 0.265 56.063 55.803 -0.008 0.000 0.989 25 Q CB 0.258 28.990 28.738 -0.009 0.000 1.114 25 Q HN 0.661 nan 8.270 nan 0.000 0.488 26 D N 0.698 121.087 120.400 -0.018 0.000 2.767 26 D HA -0.142 4.498 4.640 0.000 0.000 0.239 26 D C -1.166 175.116 176.300 -0.029 0.000 1.103 26 D CA 0.767 54.754 54.000 -0.021 0.000 0.710 26 D CB -0.467 40.324 40.800 -0.015 0.000 1.084 26 D HN 0.191 nan 8.370 nan 0.000 0.435 27 K N -0.151 120.226 120.400 -0.039 0.000 2.208 27 K HA 0.562 4.882 4.320 0.000 0.000 0.247 27 K C 0.388 176.956 176.600 -0.053 0.000 0.953 27 K CA -0.780 55.479 56.287 -0.046 0.000 0.837 27 K CB 1.778 34.247 32.500 -0.053 0.000 1.131 27 K HN 0.101 nan 8.250 nan 0.000 0.431 28 T N -0.190 114.335 114.554 -0.050 0.000 2.849 28 T HA 0.002 4.353 4.350 0.000 0.000 0.284 28 T C 1.664 176.327 174.700 -0.062 0.000 1.004 28 T CA 0.029 62.098 62.100 -0.052 0.000 1.021 28 T CB 0.743 69.586 68.868 -0.041 0.000 1.013 28 T HN 0.759 nan 8.240 nan 0.000 0.527 29 T N 1.156 115.672 114.554 -0.063 0.000 2.699 29 T HA -0.178 4.172 4.350 0.000 0.000 0.268 29 T C 1.835 176.501 174.700 -0.056 0.000 1.036 29 T CA 1.593 63.654 62.100 -0.066 0.000 1.147 29 T CB -0.366 68.466 68.868 -0.059 0.000 0.862 29 T HN 0.699 nan 8.240 nan 0.000 0.446 30 K N 1.687 122.058 120.400 -0.048 0.000 2.211 30 K HA -0.094 4.226 4.320 0.000 0.000 0.203 30 K C 1.941 178.508 176.600 -0.055 0.000 1.050 30 K CA 1.537 57.797 56.287 -0.045 0.000 0.945 30 K CB -0.257 32.222 32.500 -0.034 0.000 0.732 30 K HN 0.576 nan 8.250 nan 0.000 0.451 31 E N 0.486 120.650 120.200 -0.059 0.000 2.112 31 E HA -0.000 4.350 4.350 0.000 0.000 0.190 31 E C 2.107 178.652 176.600 -0.092 0.000 0.979 31 E CA 0.837 57.195 56.400 -0.070 0.000 0.814 31 E CB -0.000 29.664 29.700 -0.060 0.000 0.762 31 E HN 0.299 nan 8.360 nan 0.000 0.460 32 I N 0.951 121.470 120.570 -0.085 0.000 2.226 32 I HA -0.250 3.920 4.170 0.000 0.000 0.245 32 I C 2.492 178.549 176.117 -0.100 0.000 1.100 32 I CA 0.872 62.117 61.300 -0.092 0.000 1.374 32 I CB -0.315 37.636 38.000 -0.082 0.000 1.057 32 I HN 0.099 nan 8.210 nan 0.000 0.413 33 A N -0.271 122.502 122.820 -0.079 0.000 1.933 33 A HA -0.216 4.105 4.320 0.000 0.000 0.218 33 A C 2.496 180.010 177.584 -0.117 0.000 1.175 33 A CA 2.185 54.181 52.037 -0.068 0.000 0.628 33 A CB -0.668 18.307 19.000 -0.042 0.000 0.814 33 A HN 0.358 nan 8.150 nan 0.000 0.444 34 S N -1.173 114.444 115.700 -0.137 0.000 2.368 34 S HA -0.148 4.322 4.470 0.000 0.000 0.224 34 S C 2.020 176.371 174.600 -0.414 0.000 1.029 34 S CA 1.470 59.556 58.200 -0.189 0.000 0.988 34 S CB -0.207 62.918 63.200 -0.124 0.000 0.838 34 S HN 0.719 nan 8.310 nan 0.000 0.462 35 E N 0.063 120.042 120.200 -0.368 0.000 2.216 35 E HA 0.028 4.378 4.350 0.000 0.000 0.192 35 E C 1.345 177.533 176.600 -0.688 0.000 0.988 35 E CA 0.597 56.697 56.400 -0.499 0.000 0.834 35 E CB 0.053 29.604 29.700 -0.249 0.000 0.772 35 E HN 0.450 nan 8.360 nan 0.000 0.479 36 L N -0.056 120.917 121.223 -0.418 0.000 2.607 36 L HA 0.160 4.500 4.340 0.000 0.000 0.228 36 L C -0.245 176.613 176.870 -0.020 0.000 1.123 36 L CA -0.285 54.448 54.840 -0.177 0.000 0.890 36 L CB 0.079 42.118 42.059 -0.034 0.000 1.103 36 L HN 0.116 nan 8.230 nan 0.000 0.468 37 F N 0.138 120.097 119.950 0.014 0.000 3.067 37 F HA -0.250 4.277 4.527 0.001 0.000 0.279 37 F C 0.450 176.260 175.800 0.017 0.000 0.945 37 F CA 0.395 58.403 58.000 0.013 0.000 0.948 37 F CB -2.234 36.773 39.000 0.011 0.000 0.898 37 F HN 0.113 nan 8.300 nan 0.000 0.746 38 I N -2.746 117.884 120.570 0.100 0.000 3.002 38 I HA 0.784 4.955 4.170 0.000 0.000 0.310 38 I C 0.475 176.612 176.117 0.034 0.000 1.087 38 I CA -0.920 60.427 61.300 0.077 0.000 1.017 38 I CB 2.051 40.103 38.000 0.088 0.000 1.226 38 I HN 0.004 nan 8.210 nan 0.000 0.443 39 S N 1.658 117.370 115.700 0.019 0.000 2.614 39 S HA 0.202 4.672 4.470 0.000 0.000 0.265 39 S C 0.830 175.420 174.600 -0.016 0.000 1.303 39 S CA -0.247 57.953 58.200 0.000 0.000 1.000 39 S CB 1.004 64.201 63.200 -0.004 0.000 0.935 39 S HN 0.804 nan 8.310 nan 0.000 0.551 40 E N 1.453 121.641 120.200 -0.021 0.000 2.077 40 E HA -0.222 4.129 4.350 0.000 0.000 0.193 40 E C 1.809 178.387 176.600 -0.037 0.000 0.989 40 E CA 1.133 57.516 56.400 -0.029 0.000 0.800 40 E CB -0.322 29.361 29.700 -0.027 0.000 0.746 40 E HN 0.792 nan 8.360 nan 0.000 0.452 41 K N 0.808 121.186 120.400 -0.037 0.000 2.097 41 K HA -0.118 4.202 4.320 0.000 0.000 0.206 41 K C 2.199 178.753 176.600 -0.076 0.000 1.049 41 K CA 1.609 57.868 56.287 -0.046 0.000 0.933 41 K CB -0.016 32.461 32.500 -0.038 0.000 0.717 41 K HN 0.004 nan 8.250 nan 0.000 0.442 42 T N 0.456 114.956 114.554 -0.091 0.000 2.777 42 T HA -0.102 4.248 4.350 0.000 0.000 0.266 42 T C 1.788 176.363 174.700 -0.208 0.000 1.040 42 T CA 1.346 63.339 62.100 -0.180 0.000 1.141 42 T CB -0.078 68.713 68.868 -0.127 0.000 0.868 42 T HN -0.006 nan 8.240 nan 0.000 0.444 43 V N 1.455 121.330 119.914 -0.065 0.000 2.332 43 V HA -0.198 3.923 4.120 0.000 0.000 0.248 43 V C 2.550 178.632 176.094 -0.020 0.000 1.055 43 V CA 1.723 64.025 62.300 0.003 0.000 1.038 43 V CB -0.553 31.263 31.823 -0.011 0.000 0.651 43 V HN 0.381 nan 8.190 nan 0.000 0.450 44 R N 0.095 120.567 120.500 -0.047 0.000 2.092 44 R HA -0.086 4.254 4.340 0.000 0.000 0.231 44 R C 2.246 178.532 176.300 -0.024 0.000 1.119 44 R CA 1.359 57.436 56.100 -0.038 0.000 0.970 44 R CB -0.398 29.880 30.300 -0.037 0.000 0.864 44 R HN 0.509 nan 8.270 nan 0.000 0.440 45 N N 0.166 118.826 118.700 -0.067 0.000 2.120 45 N HA -0.153 4.587 4.740 0.000 0.000 0.188 45 N C 1.591 177.095 175.510 -0.009 0.000 1.024 45 N CA 1.224 54.232 53.050 -0.070 0.000 0.852 45 N CB -0.414 37.993 38.487 -0.134 0.000 1.003 45 N HN 0.306 nan 8.380 nan 0.000 0.424 46 H N 0.694 119.786 119.070 0.037 0.000 2.387 46 H HA -0.003 4.553 4.556 0.000 0.000 0.299 46 H C 2.248 177.659 175.328 0.139 0.000 1.099 46 H CA 0.762 56.856 56.048 0.076 0.000 1.315 46 H CB -0.316 29.486 29.762 0.067 0.000 1.380 46 H HN 0.253 nan 8.280 nan 0.000 0.513 47 I N 0.124 120.812 120.570 0.195 0.000 2.202 47 I HA -0.225 3.946 4.170 0.000 0.000 0.242 47 I C 2.382 178.628 176.117 0.215 0.000 1.091 47 I CA 1.060 62.472 61.300 0.188 0.000 1.368 47 I CB -0.159 37.818 38.000 -0.039 0.000 1.058 47 I HN 0.085 nan 8.210 nan 0.000 0.410 48 S N 0.974 116.745 115.700 0.118 0.000 2.370 48 S HA -0.165 4.305 4.470 0.000 0.000 0.226 48 S C 1.768 176.427 174.600 0.098 0.000 1.033 48 S CA 1.364 59.619 58.200 0.090 0.000 1.011 48 S CB -0.465 62.763 63.200 0.047 0.000 0.852 48 S HN 0.427 nan 8.310 nan 0.000 0.457 49 N N 2.025 120.792 118.700 0.111 0.000 2.120 49 N HA 0.014 4.754 4.740 0.000 0.000 0.188 49 N C 1.870 177.436 175.510 0.093 0.000 1.024 49 N CA 1.358 54.467 53.050 0.097 0.000 0.852 49 N CB -0.726 37.830 38.487 0.115 0.000 1.003 49 N HN 0.443 nan 8.380 nan 0.000 0.424 50 A N 0.911 123.814 122.820 0.137 0.000 1.972 50 A HA -0.085 4.235 4.320 0.000 0.000 0.219 50 A C 2.286 179.890 177.584 0.033 0.000 1.169 50 A CA 1.182 53.257 52.037 0.064 0.000 0.635 50 A CB -0.454 18.594 19.000 0.080 0.000 0.810 50 A HN 0.216 nan 8.150 nan 0.000 0.446 51 M N -1.599 118.062 119.600 0.101 0.000 2.175 51 M HA -0.194 4.286 4.480 0.000 0.000 0.264 51 M C 2.450 178.771 176.300 0.036 0.000 1.063 51 M CA 1.780 57.123 55.300 0.072 0.000 1.119 51 M CB -0.258 32.398 32.600 0.094 0.000 1.377 51 M HN 0.512 nan 8.290 nan 0.000 0.415 52 Q N 0.424 120.247 119.800 0.038 0.000 2.084 52 Q HA -0.149 4.192 4.340 0.000 0.000 0.202 52 Q C 1.780 177.786 176.000 0.010 0.000 0.978 52 Q CA 1.487 57.304 55.803 0.023 0.000 0.844 52 Q CB 0.147 28.902 28.738 0.027 0.000 0.898 52 Q HN 0.380 nan 8.270 nan 0.000 0.426 53 K N -0.227 120.177 120.400 0.005 0.000 2.288 53 K HA -0.061 4.259 4.320 0.000 0.000 0.201 53 K C 1.675 178.262 176.600 -0.022 0.000 1.048 53 K CA 0.652 56.934 56.287 -0.009 0.000 0.956 53 K CB 0.144 32.635 32.500 -0.014 0.000 0.746 53 K HN 0.249 nan 8.250 nan 0.000 0.461 54 L N -0.435 120.772 121.223 -0.027 0.000 2.446 54 L HA 0.078 4.418 4.340 0.000 0.000 0.219 54 L C 1.001 177.861 176.870 -0.017 0.000 1.116 54 L CA 0.340 55.159 54.840 -0.035 0.000 0.844 54 L CB 0.054 42.082 42.059 -0.052 0.000 0.970 54 L HN 0.383 nan 8.230 nan 0.000 0.457 55 G N 1.037 109.834 108.800 -0.006 0.000 2.160 55 G HA2 -0.225 3.735 3.960 0.000 0.000 0.244 55 G HA3 -0.225 3.735 3.960 0.000 0.000 0.244 55 G C 0.071 174.973 174.900 0.003 0.000 1.022 55 G CA 0.322 45.422 45.100 -0.001 0.000 0.741 55 G HN 0.294 nan 8.290 nan 0.000 0.508 56 V N -5.878 114.042 119.914 0.009 0.000 3.126 56 V HA 1.049 5.170 4.120 0.000 0.000 0.314 56 V C 0.552 176.661 176.094 0.024 0.000 1.138 56 V CA 0.262 62.572 62.300 0.015 0.000 1.034 56 V CB 1.516 33.349 31.823 0.017 0.000 1.075 56 V HN 0.971 nan 8.190 nan 0.000 0.442 57 K N 0.039 120.454 120.400 0.024 0.000 2.374 57 K HA 0.771 5.091 4.320 0.000 0.000 0.202 57 K C 0.449 177.067 176.600 0.030 0.000 1.040 57 K CA 0.447 56.749 56.287 0.025 0.000 1.085 57 K CB 0.314 32.825 32.500 0.017 0.000 0.873 57 K HN 1.897 nan 8.250 nan 0.000 0.539 58 G N -1.099 107.724 108.800 0.039 0.000 2.660 58 G HA2 0.420 4.380 3.960 0.000 0.000 0.290 58 G HA3 0.420 4.380 3.960 0.000 0.000 0.290 58 G C -0.009 174.929 174.900 0.063 0.000 1.432 58 G CA -0.191 44.934 45.100 0.042 0.000 0.807 58 G HN 0.071 nan 8.290 nan 0.000 0.485 59 R N -0.290 120.244 120.500 0.057 0.000 2.066 59 R HA -0.075 4.265 4.340 0.000 0.000 0.232 59 R C 2.891 179.251 176.300 0.098 0.000 1.131 59 R CA 2.614 58.761 56.100 0.079 0.000 0.955 59 R CB -0.210 30.104 30.300 0.024 0.000 0.851 59 R HN 0.569 nan 8.270 nan 0.000 0.432 60 S N -0.220 115.517 115.700 0.060 0.000 2.383 60 S HA -0.165 4.305 4.470 0.000 0.000 0.227 60 S C 1.846 176.481 174.600 0.060 0.000 1.026 60 S CA 0.974 59.208 58.200 0.057 0.000 0.981 60 S CB -0.172 63.048 63.200 0.034 0.000 0.818 60 S HN 0.344 nan 8.310 nan 0.000 0.472 61 Q N 1.832 121.663 119.800 0.051 0.000 2.124 61 Q HA 0.188 4.528 4.340 0.000 0.000 0.202 61 Q C 2.495 178.523 176.000 0.047 0.000 0.977 61 Q CA 1.625 57.453 55.803 0.040 0.000 0.850 61 Q CB -0.805 27.951 28.738 0.031 0.000 0.901 61 Q HN 0.753 nan 8.270 nan 0.000 0.429 62 A N 0.034 122.903 122.820 0.082 0.000 1.855 62 A HA -0.140 4.180 4.320 0.000 0.000 0.215 62 A C 2.335 179.970 177.584 0.085 0.000 1.191 62 A CA 1.458 53.548 52.037 0.088 0.000 0.613 62 A CB -0.925 18.200 19.000 0.208 0.000 0.829 62 A HN 0.218 nan 8.150 nan 0.000 0.442 63 V N -0.334 119.690 119.914 0.183 0.000 2.287 63 V HA -0.253 3.867 4.120 0.000 0.000 0.248 63 V C 2.605 178.739 176.094 0.066 0.000 1.053 63 V CA 2.085 64.483 62.300 0.164 0.000 1.027 63 V CB -0.736 31.191 31.823 0.174 0.000 0.646 63 V HN 0.371 nan 8.190 nan 0.000 0.447 64 V N -0.551 119.392 119.914 0.049 0.000 2.261 64 V HA -0.238 3.882 4.120 0.000 0.000 0.246 64 V C 2.640 178.738 176.094 0.006 0.000 1.047 64 V CA 2.035 64.350 62.300 0.025 0.000 1.015 64 V CB -0.603 31.232 31.823 0.021 0.000 0.642 64 V HN 0.535 nan 8.190 nan 0.000 0.446 65 E N 0.014 120.213 120.200 -0.002 0.000 2.097 65 E HA -0.220 4.130 4.350 0.000 0.000 0.196 65 E C 2.186 178.763 176.600 -0.039 0.000 1.000 65 E CA 1.493 57.880 56.400 -0.021 0.000 0.804 65 E CB -0.358 29.324 29.700 -0.030 0.000 0.740 65 E HN 0.550 nan 8.360 nan 0.000 0.454 66 L N 0.203 121.391 121.223 -0.060 0.000 2.083 66 L HA -0.191 4.149 4.340 0.000 0.000 0.209 66 L C 2.605 179.451 176.870 -0.041 0.000 1.083 66 L CA 0.766 55.558 54.840 -0.081 0.000 0.752 66 L CB -0.414 41.557 42.059 -0.146 0.000 0.899 66 L HN 0.118 nan 8.230 nan 0.000 0.433 67 L N -0.875 120.339 121.223 -0.016 0.000 2.156 67 L HA -0.132 4.208 4.340 0.000 0.000 0.208 67 L C 2.790 179.655 176.870 -0.009 0.000 1.095 67 L CA 0.978 55.815 54.840 -0.005 0.000 0.770 67 L CB -0.395 41.669 42.059 0.008 0.000 0.914 67 L HN 0.157 nan 8.230 nan 0.000 0.439 68 R N -0.302 120.191 120.500 -0.011 0.000 2.115 68 R HA -0.080 4.260 4.340 0.000 0.000 0.230 68 R C 2.193 178.483 176.300 -0.016 0.000 1.111 68 R CA 1.267 57.360 56.100 -0.011 0.000 0.976 68 R CB -0.191 30.103 30.300 -0.010 0.000 0.870 68 R HN 0.364 nan 8.270 nan 0.000 0.445 69 M N -1.245 118.341 119.600 -0.024 0.000 2.492 69 M HA 0.098 4.579 4.480 0.000 0.000 0.262 69 M C 1.236 177.522 176.300 -0.024 0.000 1.090 69 M CA 1.093 56.377 55.300 -0.027 0.000 1.110 69 M CB 0.535 33.112 32.600 -0.039 0.000 1.407 69 M HN 0.441 nan 8.290 nan 0.000 0.470 70 G N -0.065 108.722 108.800 -0.021 0.000 2.176 70 G HA2 -0.219 3.741 3.960 0.000 0.000 0.253 70 G HA3 -0.219 3.741 3.960 0.000 0.000 0.253 70 G C 0.782 175.669 174.900 -0.022 0.000 0.979 70 G CA 0.342 45.432 45.100 -0.017 0.000 0.641 70 G HN 0.376 nan 8.290 nan 0.000 0.530 71 E N -0.929 119.250 120.200 -0.034 0.000 2.106 71 E HA 0.103 4.453 4.350 0.000 0.000 0.192 71 E C 1.017 177.595 176.600 -0.036 0.000 0.984 71 E CA 0.683 57.057 56.400 -0.044 0.000 0.806 71 E CB 0.027 29.683 29.700 -0.074 0.000 0.750 71 E HN 0.466 nan 8.360 nan 0.000 0.458 72 L N 0.949 122.156 121.223 -0.027 0.000 2.334 72 L 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