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 3b6x_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMTMEQFLTS LDMIRSGcAP KFKLKTEDLD RLRVGDFNFP PSQDLMcYTK DATA SEQUENCE cVALMAGTVN KKGEFNAPKA LAQLPHLVPP EMMEMSRKSV EAcRDTHKQF DATA SEQUENCE KEScERVYQT AKcFSENADG QFMWP 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.320 175.328 -0.014 0.000 0.993 0 H CA 0.000 56.015 56.048 -0.055 0.000 1.023 0 H CB 0.000 29.726 29.762 -0.061 0.000 1.292 1 M N 1.058 120.656 119.600 -0.004 0.000 2.537 1 M HA 0.709 5.191 4.480 0.002 0.000 0.324 1 M C 0.131 176.446 176.300 0.025 0.000 1.187 1 M CA -0.256 55.062 55.300 0.030 0.000 0.993 1 M CB 2.273 34.918 32.600 0.075 0.000 1.666 1 M HN 1.034 nan 8.290 nan 0.000 0.461 2 T N -0.527 114.050 114.554 0.038 0.000 2.788 2 T HA 0.292 4.644 4.350 0.002 0.000 0.280 2 T C 1.181 175.922 174.700 0.068 0.000 0.984 2 T CA -0.888 61.232 62.100 0.033 0.000 0.972 2 T CB 0.842 69.727 68.868 0.029 0.000 1.039 2 T HN 0.802 nan 8.240 nan 0.000 0.530 3 M N 0.184 119.816 119.600 0.054 0.000 2.149 3 M HA -0.085 4.396 4.480 0.002 0.000 0.261 3 M C 2.307 178.690 176.300 0.140 0.000 1.064 3 M CA 1.603 56.960 55.300 0.096 0.000 1.102 3 M CB -1.114 31.517 32.600 0.053 0.000 1.369 3 M HN 0.753 nan 8.290 nan 0.000 0.408 4 E N 0.339 120.588 120.200 0.082 0.000 2.051 4 E HA -0.198 4.153 4.350 0.002 0.000 0.192 4 E C 1.978 178.611 176.600 0.055 0.000 0.991 4 E CA 1.291 57.727 56.400 0.060 0.000 0.799 4 E CB -0.217 29.505 29.700 0.035 0.000 0.748 4 E HN 0.615 nan 8.360 nan 0.000 0.449 5 Q N -0.399 119.439 119.800 0.062 0.000 2.084 5 Q HA -0.167 4.174 4.340 0.002 0.000 0.202 5 Q C 2.070 178.106 176.000 0.059 0.000 0.978 5 Q CA 1.344 57.176 55.803 0.048 0.000 0.844 5 Q CB -0.317 28.452 28.738 0.051 0.000 0.898 5 Q HN 0.207 nan 8.270 nan 0.000 0.426 6 F N 1.378 121.315 119.950 -0.022 0.000 2.065 6 F HA -0.257 4.271 4.527 0.002 0.000 0.298 6 F C 1.764 177.543 175.800 -0.035 0.000 1.112 6 F CA 1.521 59.501 58.000 -0.032 0.000 1.212 6 F CB -0.297 38.683 39.000 -0.035 0.000 0.975 6 F HN -0.033 nan 8.300 nan 0.000 0.476 7 L N -0.618 120.543 121.223 -0.103 0.000 2.042 7 L HA -0.249 4.092 4.340 0.002 0.000 0.210 7 L C 2.350 179.093 176.870 -0.212 0.000 1.076 7 L CA 1.863 56.586 54.840 -0.196 0.000 0.749 7 L CB -1.224 40.833 42.059 -0.002 0.000 0.893 7 L HN 0.180 nan 8.230 nan 0.000 0.432 8 T N -0.853 113.624 114.554 -0.129 0.000 2.821 8 T HA -0.149 4.202 4.350 0.002 0.000 0.267 8 T C 2.138 176.753 174.700 -0.140 0.000 1.046 8 T CA 1.460 63.498 62.100 -0.104 0.000 1.139 8 T CB -0.176 68.661 68.868 -0.052 0.000 0.871 8 T HN 0.564 nan 8.240 nan 0.000 0.454 9 S N 2.117 117.706 115.700 -0.184 0.000 2.400 9 S HA -0.074 4.397 4.470 0.002 0.000 0.232 9 S C 2.075 176.528 174.600 -0.246 0.000 1.025 9 S CA 0.859 58.946 58.200 -0.187 0.000 0.993 9 S CB -0.932 62.164 63.200 -0.172 0.000 0.808 9 S HN 0.471 nan 8.310 nan 0.000 0.478 10 L N 1.501 122.501 121.223 -0.372 0.000 2.013 10 L HA -0.177 4.164 4.340 0.002 0.000 0.212 10 L C 2.569 179.337 176.870 -0.169 0.000 1.073 10 L CA 1.926 56.569 54.840 -0.329 0.000 0.753 10 L CB -0.927 40.902 42.059 -0.382 0.000 0.890 10 L HN 0.292 nan 8.230 nan 0.000 0.432 11 D N -0.351 119.973 120.400 -0.126 0.000 2.144 11 D HA -0.160 4.481 4.640 0.002 0.000 0.200 11 D C 2.365 178.639 176.300 -0.043 0.000 0.978 11 D CA 1.269 55.233 54.000 -0.060 0.000 0.833 11 D CB -0.106 40.665 40.800 -0.049 0.000 0.961 11 D HN 0.329 nan 8.370 nan 0.000 0.470 12 M N -0.017 119.546 119.600 -0.062 0.000 2.132 12 M HA -0.087 4.394 4.480 0.002 0.000 0.263 12 M C 2.286 178.563 176.300 -0.038 0.000 1.065 12 M CA 0.994 56.269 55.300 -0.043 0.000 1.122 12 M CB -0.164 32.408 32.600 -0.047 0.000 1.365 12 M HN -0.013 nan 8.290 nan 0.000 0.411 13 I N -0.349 120.178 120.570 -0.071 0.000 2.179 13 I HA -0.313 3.858 4.170 0.002 0.000 0.242 13 I C 2.689 178.795 176.117 -0.019 0.000 1.088 13 I CA 1.310 62.564 61.300 -0.077 0.000 1.357 13 I CB -0.526 37.378 38.000 -0.159 0.000 1.051 13 I HN 0.297 nan 8.210 nan 0.000 0.409 14 R N 1.156 121.671 120.500 0.024 0.000 2.103 14 R HA -0.240 4.101 4.340 0.002 0.000 0.242 14 R C 2.511 178.912 176.300 0.169 0.000 1.142 14 R CA 2.260 58.467 56.100 0.178 0.000 0.960 14 R CB -0.332 30.065 30.300 0.162 0.000 0.858 14 R HN 0.495 nan 8.270 nan 0.000 0.439 15 S N -1.030 114.719 115.700 0.082 0.000 2.419 15 S HA -0.071 4.400 4.470 0.002 0.000 0.235 15 S C 1.920 176.564 174.600 0.073 0.000 1.019 15 S CA 1.110 59.350 58.200 0.067 0.000 0.982 15 S CB -0.335 62.883 63.200 0.030 0.000 0.789 15 S HN 0.536 nan 8.310 nan 0.000 0.490 16 G N -1.047 107.793 108.800 0.066 0.000 2.880 16 G HA2 0.110 4.071 3.960 0.002 0.000 0.209 16 G HA3 0.110 4.071 3.960 0.002 0.000 0.209 16 G C 1.076 176.036 174.900 0.099 0.000 1.157 16 G CA 0.668 45.803 45.100 0.058 0.000 0.779 16 G HN 0.617 nan 8.290 nan 0.000 0.539 17 c N -0.940 117.769 118.600 0.181 0.000 2.683 17 c HA 0.498 5.069 4.570 0.002 0.000 0.491 17 c C 3.183 177.597 174.090 0.539 0.000 1.342 17 c CA 0.515 57.032 56.329 0.314 0.000 2.476 17 c CB -0.108 42.514 42.510 0.187 0.000 3.150 17 c HN 0.468 nan 8.230 nan 0.000 0.551 18 A N 2.342 125.475 122.820 0.523 0.000 1.917 18 A HA -0.122 4.199 4.320 0.002 0.000 0.219 18 A C -0.186 177.550 177.584 0.253 0.000 1.182 18 A CA 2.138 54.407 52.037 0.387 0.000 0.633 18 A CB -1.915 17.181 19.000 0.159 0.000 0.819 18 A HN 0.496 nan 8.150 nan 0.000 0.448 19 P HA -0.118 nan 4.420 nan 0.000 0.225 19 P C 0.809 178.092 177.300 -0.029 0.000 1.148 19 P CA 1.162 64.293 63.100 0.051 0.000 0.779 19 P CB -0.075 31.643 31.700 0.029 0.000 0.780 20 K N -1.883 118.449 120.400 -0.114 0.000 2.432 20 K HA 0.063 4.384 4.320 0.002 0.000 0.196 20 K C 0.255 176.407 176.600 -0.747 0.000 1.038 20 K CA 0.559 56.556 56.287 -0.485 0.000 0.986 20 K CB -0.092 31.965 32.500 -0.738 0.000 0.782 20 K HN 0.232 nan 8.250 nan 0.000 0.485 21 F N 0.214 120.208 119.950 0.073 0.000 2.640 21 F HA 0.324 4.852 4.527 0.002 0.000 0.324 21 F C -0.153 175.661 175.800 0.023 0.000 1.077 21 F CA -1.315 56.720 58.000 0.059 0.000 0.965 21 F CB 1.278 40.337 39.000 0.097 0.000 1.351 21 F HN -0.414 nan 8.300 nan 0.000 0.487 22 K N 2.620 123.155 120.400 0.224 0.000 2.292 22 K HA 0.659 4.980 4.320 0.002 0.000 0.270 22 K C -1.829 174.819 176.600 0.079 0.000 1.062 22 K CA -0.124 56.227 56.287 0.107 0.000 0.916 22 K CB 0.304 32.849 32.500 0.074 0.000 1.166 22 K HN 0.619 nan 8.250 nan 0.000 0.458 23 L N 3.470 124.715 121.223 0.035 0.000 2.370 23 L HA 0.487 4.828 4.340 0.002 0.000 0.266 23 L C -0.513 176.333 176.870 -0.040 0.000 1.002 23 L CA -1.137 53.688 54.840 -0.025 0.000 0.818 23 L CB 2.251 44.249 42.059 -0.102 0.000 1.325 23 L HN 0.435 nan 8.230 nan 0.000 0.418 24 K N 0.560 120.929 120.400 -0.051 0.000 2.227 24 K HA 0.269 4.590 4.320 0.002 0.000 0.280 24 K C 0.567 177.120 176.600 -0.078 0.000 1.041 24 K CA -0.412 55.841 56.287 -0.057 0.000 0.905 24 K CB 1.675 34.142 32.500 -0.056 0.000 1.068 24 K HN 0.568 nan 8.250 nan 0.000 0.470 25 T N 1.427 115.939 114.554 -0.070 0.000 2.737 25 T HA -0.220 4.132 4.350 0.002 0.000 0.269 25 T C 1.603 176.251 174.700 -0.086 0.000 1.040 25 T CA 1.471 63.528 62.100 -0.071 0.000 1.142 25 T CB -0.054 68.783 68.868 -0.053 0.000 0.861 25 T HN 0.685 nan 8.240 nan 0.000 0.456 26 E N 0.655 120.792 120.200 -0.105 0.000 2.085 26 E HA -0.210 4.141 4.350 0.002 0.000 0.194 26 E C 1.702 178.171 176.600 -0.218 0.000 0.994 26 E CA 1.374 57.684 56.400 -0.150 0.000 0.801 26 E CB -0.024 29.577 29.700 -0.166 0.000 0.743 26 E HN 0.381 nan 8.360 nan 0.000 0.453 27 D N 0.424 120.701 120.400 -0.205 0.000 2.097 27 D HA -0.160 4.481 4.640 0.002 0.000 0.195 27 D C 2.114 178.393 176.300 -0.036 0.000 0.989 27 D CA 0.905 54.802 54.000 -0.173 0.000 0.827 27 D CB -0.293 40.527 40.800 0.034 0.000 0.966 27 D HN 0.250 nan 8.370 nan 0.000 0.456 28 L N 0.763 121.946 121.223 -0.066 0.000 2.046 28 L HA -0.173 4.168 4.340 0.002 0.000 0.208 28 L C 2.000 178.871 176.870 0.002 0.000 1.077 28 L CA 1.018 55.832 54.840 -0.044 0.000 0.747 28 L CB -0.402 41.593 42.059 -0.108 0.000 0.896 28 L HN -0.076 nan 8.230 nan 0.000 0.432 29 D N 0.199 120.578 120.400 -0.034 0.000 2.116 29 D HA -0.182 4.459 4.640 0.002 0.000 0.193 29 D C 2.367 178.668 176.300 0.002 0.000 0.998 29 D CA 1.297 55.286 54.000 -0.019 0.000 0.836 29 D CB -0.140 40.631 40.800 -0.048 0.000 0.951 29 D HN 0.268 nan 8.370 nan 0.000 0.449 30 R N 0.065 120.541 120.500 -0.039 0.000 2.075 30 R HA 0.001 4.342 4.340 0.002 0.000 0.232 30 R C 2.582 178.942 176.300 0.101 0.000 1.126 30 R CA 0.596 56.701 56.100 0.007 0.000 0.963 30 R CB -0.386 29.837 30.300 -0.128 0.000 0.858 30 R HN 0.245 nan 8.270 nan 0.000 0.435 31 L N 0.371 121.631 121.223 0.061 0.000 2.131 31 L HA -0.136 4.205 4.340 0.002 0.000 0.210 31 L C 2.606 179.621 176.870 0.242 0.000 1.092 31 L CA 1.031 55.851 54.840 -0.033 0.000 0.759 31 L CB -0.415 41.564 42.059 -0.134 0.000 0.903 31 L HN 0.098 nan 8.230 nan 0.000 0.435 32 R N 1.155 121.772 120.500 0.195 0.000 2.120 32 R HA -0.133 4.208 4.340 0.002 0.000 0.234 32 R C 1.628 178.028 176.300 0.166 0.000 1.123 32 R CA 1.756 57.961 56.100 0.175 0.000 0.975 32 R CB -0.524 29.835 30.300 0.097 0.000 0.866 32 R HN 0.380 nan 8.270 nan 0.000 0.446 33 V N -3.126 116.893 119.914 0.176 0.000 3.444 33 V HA 0.467 4.588 4.120 0.002 0.000 0.308 33 V C 0.908 177.170 176.094 0.281 0.000 1.371 33 V CA 0.205 62.615 62.300 0.183 0.000 1.141 33 V CB -0.157 31.743 31.823 0.128 0.000 1.037 33 V HN 0.357 nan 8.190 nan 0.000 0.433 34 G N 0.919 109.969 108.800 0.416 0.000 2.160 34 G HA2 -0.282 3.679 3.960 0.002 0.000 0.251 34 G HA3 -0.282 3.679 3.960 0.002 0.000 0.251 34 G C -0.078 175.172 174.900 0.583 0.000 1.008 34 G CA 0.476 45.992 45.100 0.694 0.000 0.724 34 G HN 0.766 nan 8.290 nan 0.000 0.514 35 D N -0.394 120.252 120.400 0.410 0.000 2.456 35 D HA 0.492 5.133 4.640 0.002 0.000 0.219 35 D C 0.598 177.130 176.300 0.387 0.000 1.126 35 D CA -0.955 53.253 54.000 0.346 0.000 0.890 35 D CB -0.278 40.659 40.800 0.229 0.000 1.025 35 D HN 0.039 nan 8.370 nan 0.000 0.511 36 F N 1.703 121.739 119.950 0.144 0.000 2.660 36 F HA 0.235 4.762 4.527 0.002 0.000 0.302 36 F C 0.799 176.578 175.800 -0.035 0.000 1.103 36 F CA -0.402 57.590 58.000 -0.013 0.000 1.340 36 F CB -0.339 38.548 39.000 -0.188 0.000 1.048 36 F HN 0.252 nan 8.300 nan 0.000 0.551 37 N N 1.531 120.402 118.700 0.286 0.000 3.243 37 N HA 0.219 4.960 4.740 0.002 0.000 0.310 37 N C -0.997 174.703 175.510 0.317 0.000 1.313 37 N CA -0.016 53.168 53.050 0.223 0.000 1.204 37 N CB -0.298 38.302 38.487 0.187 0.000 1.483 37 N HN 0.225 nan 8.380 nan 0.000 0.553 38 F N -2.955 117.034 119.950 0.065 0.000 2.703 38 F HA 0.565 5.093 4.527 0.002 0.000 0.308 38 F C -3.167 172.640 175.800 0.011 0.000 1.126 38 F CA -2.777 55.236 58.000 0.022 0.000 0.959 38 F CB 0.492 39.488 39.000 -0.007 0.000 1.297 38 F HN -0.164 nan 8.300 nan 0.000 0.441 39 P HA 0.268 nan 4.420 nan 0.000 0.271 39 P C -2.582 174.595 177.300 -0.205 0.000 1.226 39 P CA -0.642 62.396 63.100 -0.103 0.000 0.765 39 P CB 0.314 32.005 31.700 -0.015 0.000 0.835 40 P HA 0.134 nan 4.420 nan 0.000 0.286 40 P C -0.354 176.770 177.300 -0.293 0.000 1.261 40 P CA -0.419 62.395 63.100 -0.477 0.000 0.821 40 P CB 0.990 32.102 31.700 -0.980 0.000 1.013 41 S N 0.743 116.330 115.700 -0.188 0.000 2.624 41 S HA 0.053 4.524 4.470 0.002 0.000 0.263 41 S C 1.408 175.905 174.600 -0.172 0.000 1.287 41 S CA -0.374 57.748 58.200 -0.131 0.000 0.990 41 S CB 0.731 63.893 63.200 -0.063 0.000 0.950 41 S HN 0.616 nan 8.310 nan 0.000 0.561 42 Q N 0.426 120.160 119.800 -0.110 0.000 2.096 42 Q HA -0.224 4.117 4.340 0.002 0.000 0.204 42 Q C 1.147 177.096 176.000 -0.085 0.000 0.982 42 Q CA 2.278 58.026 55.803 -0.092 0.000 0.850 42 Q CB -0.468 28.253 28.738 -0.029 0.000 0.901 42 Q HN 0.887 nan 8.270 nan 0.000 0.422 43 D N 0.136 120.514 120.400 -0.038 0.000 2.104 43 D HA -0.197 4.444 4.640 0.002 0.000 0.194 43 D C 1.751 177.910 176.300 -0.236 0.000 0.994 43 D CA 1.226 55.212 54.000 -0.024 0.000 0.830 43 D CB -0.108 40.748 40.800 0.093 0.000 0.959 43 D HN 0.182 nan 8.370 nan 0.000 0.452 44 L N 0.056 121.178 121.223 -0.169 0.000 2.046 44 L HA -0.124 4.217 4.340 0.002 0.000 0.208 44 L C 2.044 178.826 176.870 -0.147 0.000 1.077 44 L CA 1.546 56.293 54.840 -0.155 0.000 0.747 44 L CB -0.314 41.659 42.059 -0.144 0.000 0.896 44 L HN 0.125 nan 8.230 nan 0.000 0.432 45 M N -2.049 117.405 119.600 -0.244 0.000 2.080 45 M HA -0.290 4.192 4.480 0.002 0.000 0.260 45 M C 2.380 178.613 176.300 -0.113 0.000 1.068 45 M CA 1.951 57.139 55.300 -0.185 0.000 1.109 45 M CB -0.810 31.629 32.600 -0.269 0.000 1.342 45 M HN 0.376 nan 8.290 nan 0.000 0.405 46 c N -0.815 117.660 118.600 -0.208 0.000 2.435 46 c HA -0.164 4.407 4.570 0.002 0.000 0.279 46 c C 2.647 176.420 174.090 -0.528 0.000 1.321 46 c CA 0.339 56.531 56.329 -0.230 0.000 1.752 46 c CB -1.271 41.218 42.510 -0.034 0.000 1.959 46 c HN 0.554 nan 8.230 nan 0.000 0.500 47 Y N 2.915 122.592 120.300 -1.038 0.000 2.128 47 Y HA -0.261 4.290 4.550 0.002 0.000 0.284 47 Y C 2.746 178.631 175.900 -0.026 0.000 1.154 47 Y CA 2.463 60.156 58.100 -0.679 0.000 1.149 47 Y CB -0.781 37.416 38.460 -0.437 0.000 0.976 47 Y HN 0.435 nan 8.280 nan 0.000 0.505 48 T N -1.469 113.105 114.554 0.033 0.000 2.788 48 T HA -0.252 4.099 4.350 0.002 0.000 0.268 48 T C 1.968 176.798 174.700 0.215 0.000 1.044 48 T CA 1.723 63.959 62.100 0.227 0.000 1.139 48 T CB -0.545 68.390 68.868 0.113 0.000 0.867 48 T HN 0.470 nan 8.240 nan 0.000 0.454 49 K N 0.080 120.536 120.400 0.093 0.000 2.057 49 K HA -0.102 4.219 4.320 0.002 0.000 0.206 49 K C 2.680 179.347 176.600 0.111 0.000 1.050 49 K CA 1.368 57.723 56.287 0.113 0.000 0.935 49 K CB -0.773 31.783 32.500 0.093 0.000 0.715 49 K HN 0.476 nan 8.250 nan 0.000 0.439 50 c N 0.644 119.299 118.600 0.092 0.000 2.413 50 c HA -0.071 4.501 4.570 0.002 0.000 0.276 50 c C 2.502 176.600 174.090 0.013 0.000 1.248 50 c CA 0.898 57.292 56.329 0.109 0.000 1.742 50 c CB -0.742 41.924 42.510 0.259 0.000 2.017 50 c HN 0.391 nan 8.230 nan 0.000 0.481 51 V N 1.614 121.477 119.914 -0.084 0.000 2.295 51 V HA -0.144 3.977 4.120 0.002 0.000 0.246 51 V C 2.953 179.025 176.094 -0.036 0.000 1.049 51 V CA 2.315 64.527 62.300 -0.147 0.000 1.024 51 V CB -1.373 30.253 31.823 -0.328 0.000 0.648 51 V HN 0.691 nan 8.190 nan 0.000 0.447 52 A N -0.549 122.348 122.820 0.128 0.000 1.930 52 A HA -0.122 4.199 4.320 0.002 0.000 0.217 52 A C 2.229 179.884 177.584 0.118 0.000 1.175 52 A CA 1.577 53.727 52.037 0.188 0.000 0.627 52 A CB -0.512 18.674 19.000 0.309 0.000 0.815 52 A HN 0.494 nan 8.150 nan 0.000 0.443 53 L N -1.296 119.982 121.223 0.092 0.000 2.046 53 L HA -0.203 4.138 4.340 0.002 0.000 0.208 53 L C 2.820 179.711 176.870 0.036 0.000 1.077 53 L CA 1.754 56.633 54.840 0.063 0.000 0.747 53 L CB -0.354 41.744 42.059 0.066 0.000 0.896 53 L HN 0.548 nan 8.230 nan 0.000 0.432 54 M N -0.534 119.077 119.600 0.019 0.000 2.117 54 M HA -0.205 4.276 4.480 0.002 0.000 0.262 54 M C 2.205 178.502 176.300 -0.005 0.000 1.065 54 M CA 2.002 57.300 55.300 -0.003 0.000 1.114 54 M CB -0.102 32.482 32.600 -0.027 0.000 1.361 54 M HN 0.271 nan 8.290 nan 0.000 0.408 55 A N -0.276 122.547 122.820 0.004 0.000 2.121 55 A HA 0.147 4.468 4.320 0.002 0.000 0.218 55 A C 1.642 179.247 177.584 0.035 0.000 1.154 55 A CA 1.123 53.173 52.037 0.023 0.000 0.679 55 A CB -1.158 17.870 19.000 0.047 0.000 0.795 55 A HN 0.826 nan 8.150 nan 0.000 0.458 56 G N -1.307 107.512 108.800 0.031 0.000 2.160 56 G HA2 -0.317 3.644 3.960 0.002 0.000 0.251 56 G HA3 -0.317 3.644 3.960 0.002 0.000 0.251 56 G C 0.841 175.751 174.900 0.018 0.000 1.008 56 G CA 1.524 46.634 45.100 0.015 0.000 0.724 56 G HN 1.350 nan 8.290 nan 0.000 0.514 57 T N -3.309 111.284 114.554 0.066 0.000 3.044 57 T HA 0.499 4.850 4.350 0.002 0.000 0.250 57 T C 0.973 175.695 174.700 0.036 0.000 1.081 57 T CA 1.052 63.189 62.100 0.062 0.000 1.040 57 T CB 0.485 69.505 68.868 0.254 0.000 0.962 57 T HN 1.670 nan 8.240 nan 0.000 0.506 58 V N 0.368 120.331 119.914 0.082 0.000 3.074 58 V HA 0.807 4.928 4.120 0.002 0.000 0.314 58 V C -0.875 175.232 176.094 0.022 0.000 1.117 58 V CA -1.520 60.816 62.300 0.059 0.000 1.014 58 V CB 1.780 33.681 31.823 0.130 0.000 1.057 58 V HN 0.420 nan 8.190 nan 0.000 0.438 59 N N 0.971 119.673 118.700 0.002 0.000 2.476 59 N HA 0.362 5.104 4.740 0.002 0.000 0.287 59 N C 0.327 175.856 175.510 0.031 0.000 1.262 59 N CA -0.658 52.398 53.050 0.009 0.000 0.980 59 N CB 0.418 38.903 38.487 -0.003 0.000 1.163 59 N HN 0.709 nan 8.380 nan 0.000 0.592 60 K N -0.954 119.466 120.400 0.032 0.000 2.442 60 K HA 0.048 4.369 4.320 0.002 0.000 0.198 60 K C 0.454 177.084 176.600 0.049 0.000 1.042 60 K CA 0.634 56.947 56.287 0.044 0.000 0.958 60 K CB 0.090 32.613 32.500 0.039 0.000 0.766 60 K HN 0.349 nan 8.250 nan 0.000 0.474 61 K N -0.400 120.027 120.400 0.044 0.000 2.444 61 K HA 0.059 4.380 4.320 0.002 0.000 0.193 61 K C 1.005 177.643 176.600 0.064 0.000 1.024 61 K CA 0.582 56.901 56.287 0.054 0.000 1.077 61 K CB 0.399 32.930 32.500 0.051 0.000 0.833 61 K HN 0.321 nan 8.250 nan 0.000 0.517 62 G N 1.755 110.590 108.800 0.058 0.000 2.155 62 G HA2 -0.303 3.658 3.960 0.002 0.000 0.257 62 G HA3 -0.303 3.658 3.960 0.002 0.000 0.257 62 G C -0.380 174.544 174.900 0.041 0.000 0.983 62 G CA 0.119 45.259 45.100 0.068 0.000 0.676 62 G HN 0.426 nan 8.290 nan 0.000 0.528 63 E N -0.210 119.978 120.200 -0.020 0.000 2.257 63 E HA 0.396 4.747 4.350 0.002 0.000 0.278 63 E C 0.041 176.466 176.600 -0.291 0.000 1.049 63 E CA -0.812 55.450 56.400 -0.231 0.000 0.876 63 E CB 0.568 30.188 29.700 -0.133 0.000 1.035 63 E HN 0.253 nan 8.360 nan 0.000 0.419 64 F N 4.115 123.654 119.950 -0.685 0.000 2.504 64 F HA 0.076 4.604 4.527 0.002 0.000 0.369 64 F C 0.294 175.977 175.800 -0.195 0.000 1.082 64 F CA -0.421 57.407 58.000 -0.287 0.000 1.216 64 F CB 0.420 39.361 39.000 -0.097 0.000 1.108 64 F HN 0.282 nan 8.300 nan 0.000 0.554 65 N N 5.280 123.525 118.700 -0.758 0.000 2.699 65 N HA 0.315 5.056 4.740 0.002 0.000 0.232 65 N C 0.437 175.491 175.510 -0.760 0.000 1.027 65 N CA 0.267 52.988 53.050 -0.548 0.000 0.920 65 N CB 1.059 39.369 38.487 -0.295 0.000 1.148 65 N HN 0.764 nan 8.380 nan 0.000 0.509 66 A N 5.286 127.754 122.820 -0.586 0.000 1.865 66 A HA -0.013 4.308 4.320 0.002 0.000 0.217 66 A C -0.552 176.939 177.584 -0.155 0.000 1.191 66 A CA 1.319 53.162 52.037 -0.324 0.000 0.623 66 A CB -1.233 17.803 19.000 0.060 0.000 0.826 66 A HN 0.529 nan 8.150 nan 0.000 0.444 67 P HA -0.184 nan 4.420 nan 0.000 0.215 67 P C 1.529 178.789 177.300 -0.067 0.000 1.153 67 P CA 1.876 64.942 63.100 -0.056 0.000 0.853 67 P CB -0.027 31.649 31.700 -0.040 0.000 0.788 68 K N -0.194 120.140 120.400 -0.110 0.000 2.097 68 K HA -0.062 4.259 4.320 0.002 0.000 0.205 68 K C 2.006 178.567 176.600 -0.066 0.000 1.050 68 K CA 1.343 57.580 56.287 -0.083 0.000 0.938 68 K CB -0.764 31.678 32.500 -0.096 0.000 0.718 68 K HN -0.073 nan 8.250 nan 0.000 0.442 69 A N 1.416 124.159 122.820 -0.128 0.000 1.883 69 A HA -0.151 4.170 4.320 0.002 0.000 0.217 69 A C 2.138 179.740 177.584 0.030 0.000 1.186 69 A CA 1.634 53.655 52.037 -0.027 0.000 0.624 69 A CB -0.775 18.213 19.000 -0.019 0.000 0.822 69 A HN 0.350 nan 8.150 nan 0.000 0.444 70 L N -0.908 120.322 121.223 0.012 0.000 2.046 70 L HA -0.200 4.141 4.340 0.002 0.000 0.208 70 L C 3.075 179.955 176.870 0.017 0.000 1.077 70 L CA 1.090 55.942 54.840 0.019 0.000 0.747 70 L CB -0.532 41.536 42.059 0.016 0.000 0.896 70 L HN 0.445 nan 8.230 nan 0.000 0.432 71 A N -1.027 121.804 122.820 0.018 0.000 1.969 71 A HA -0.182 4.139 4.320 0.002 0.000 0.218 71 A C 2.227 179.866 177.584 0.092 0.000 1.169 71 A CA 1.179 53.240 52.037 0.039 0.000 0.635 71 A CB -0.258 18.760 19.000 0.031 0.000 0.810 71 A HN 0.367 nan 8.150 nan 0.000 0.445 72 Q N -0.446 119.415 119.800 0.102 0.000 2.331 72 Q HA 0.096 4.437 4.340 0.002 0.000 0.203 72 Q C 2.027 178.116 176.000 0.149 0.000 0.944 72 Q CA 0.352 56.272 55.803 0.195 0.000 0.892 72 Q CB -0.342 28.468 28.738 0.121 0.000 0.983 72 Q HN 0.722 nan 8.270 nan 0.000 0.482 73 L N 0.876 122.133 121.223 0.056 0.000 2.034 73 L HA -0.244 4.097 4.340 0.002 0.000 0.217 73 L C -0.595 176.247 176.870 -0.047 0.000 1.077 73 L CA 1.812 56.657 54.840 0.008 0.000 0.769 73 L CB -1.816 40.233 42.059 -0.017 0.000 0.890 73 L HN 0.161 nan 8.230 nan 0.000 0.435 74 P HA -0.149 nan 4.420 nan 0.000 0.221 74 P C 1.024 178.150 177.300 -0.291 0.000 1.145 74 P CA 1.329 64.283 63.100 -0.242 0.000 0.795 74 P CB -0.130 31.363 31.700 -0.346 0.000 0.775 75 H N -2.158 116.917 119.070 0.009 0.000 2.539 75 H HA 0.247 4.804 4.556 0.002 0.000 0.269 75 H C 1.594 176.942 175.328 0.033 0.000 0.980 75 H CA 0.625 56.683 56.048 0.017 0.000 1.152 75 H CB 0.203 29.971 29.762 0.010 0.000 1.407 75 H HN 0.235 nan 8.280 nan 0.000 0.564 76 L N -0.006 121.285 121.223 0.113 0.000 2.600 76 L HA 0.130 4.471 4.340 0.002 0.000 0.213 76 L C 0.615 177.579 176.870 0.156 0.000 1.045 76 L CA 0.031 54.946 54.840 0.125 0.000 0.863 76 L CB 0.831 42.951 42.059 0.102 0.000 1.189 76 L HN -0.020 nan 8.230 nan 0.000 0.484 77 V N -3.328 116.594 119.914 0.014 0.000 3.001 77 V HA 0.681 4.803 4.120 0.002 0.000 0.314 77 V C -2.793 173.195 176.094 -0.177 0.000 1.099 77 V CA -2.231 59.958 62.300 -0.185 0.000 0.989 77 V CB 1.792 33.449 31.823 -0.277 0.000 1.040 77 V HN -0.157 nan 8.190 nan 0.000 0.434 78 P HA 0.415 nan 4.420 nan 0.000 0.276 78 P C -2.467 174.743 177.300 -0.149 0.000 1.252 78 P CA -1.859 61.147 63.100 -0.157 0.000 0.802 78 P CB 0.617 32.233 31.700 -0.140 0.000 1.035 79 P HA -0.205 nan 4.420 nan 0.000 0.217 79 P C 1.144 178.392 177.300 -0.087 0.000 1.151 79 P CA 1.732 64.782 63.100 -0.083 0.000 0.849 79 P CB -0.175 31.489 31.700 -0.059 0.000 0.787 80 E N -1.628 118.517 120.200 -0.092 0.000 2.267 80 E HA -0.124 4.227 4.350 0.002 0.000 0.197 80 E C 1.583 178.120 176.600 -0.105 0.000 0.998 80 E CA 1.172 57.521 56.400 -0.085 0.000 0.830 80 E CB -0.621 29.032 29.700 -0.078 0.000 0.751 80 E HN 0.347 nan 8.360 nan 0.000 0.491 81 M N -0.938 118.570 119.600 -0.154 0.000 2.313 81 M HA 0.174 4.655 4.480 0.002 0.000 0.273 81 M C 1.079 177.303 176.300 -0.126 0.000 1.049 81 M CA -0.195 55.006 55.300 -0.165 0.000 1.004 81 M CB 0.463 32.882 32.600 -0.302 0.000 1.461 81 M HN 0.081 nan 8.290 nan 0.000 0.514 82 M N 0.512 120.048 119.600 -0.107 0.000 2.065 82 M HA -0.188 4.293 4.480 0.002 0.000 0.259 82 M C 2.061 178.323 176.300 -0.063 0.000 1.069 82 M CA 2.013 57.263 55.300 -0.083 0.000 1.110 82 M CB -1.006 31.551 32.600 -0.072 0.000 1.328 82 M HN 0.213 nan 8.290 nan 0.000 0.405 83 E N 0.416 120.584 120.200 -0.052 0.000 2.051 83 E HA -0.172 4.179 4.350 0.002 0.000 0.192 83 E C 2.042 178.619 176.600 -0.038 0.000 0.991 83 E CA 1.507 57.884 56.400 -0.038 0.000 0.799 83 E CB -0.428 29.254 29.700 -0.031 0.000 0.748 83 E HN 0.413 nan 8.360 nan 0.000 0.449 84 M N -0.201 119.375 119.600 -0.039 0.000 2.082 84 M HA -0.224 4.257 4.480 0.002 0.000 0.258 84 M C 2.042 178.310 176.300 -0.052 0.000 1.069 84 M CA 2.180 57.461 55.300 -0.032 0.000 1.102 84 M CB -0.148 32.444 32.600 -0.013 0.000 1.336 84 M HN 0.088 nan 8.290 nan 0.000 0.404 85 S N 0.256 115.916 115.700 -0.067 0.000 2.368 85 S HA -0.109 4.362 4.470 0.002 0.000 0.225 85 S C 1.766 176.301 174.600 -0.108 0.000 1.030 85 S CA 1.227 59.361 58.200 -0.111 0.000 0.999 85 S CB -0.438 62.703 63.200 -0.098 0.000 0.844 85 S HN 0.515 nan 8.310 nan 0.000 0.459 86 R N 1.284 121.749 120.500 -0.060 0.000 2.094 86 R HA -0.088 4.253 4.340 0.002 0.000 0.239 86 R C 2.404 178.692 176.300 -0.020 0.000 1.137 86 R CA 1.456 57.539 56.100 -0.029 0.000 0.943 86 R CB -0.283 30.005 30.300 -0.020 0.000 0.850 86 R HN 0.364 nan 8.270 nan 0.000 0.433 87 K N -0.124 120.258 120.400 -0.029 0.000 2.063 87 K HA -0.114 4.207 4.320 0.002 0.000 0.208 87 K C 2.250 178.836 176.600 -0.024 0.000 1.048 87 K CA 1.755 58.029 56.287 -0.020 0.000 0.928 87 K CB -0.098 32.388 32.500 -0.023 0.000 0.713 87 K HN 0.059 nan 8.250 nan 0.000 0.442 88 S N 0.527 116.186 115.700 -0.070 0.000 2.387 88 S HA -0.073 4.398 4.470 0.002 0.000 0.226 88 S C 2.080 176.670 174.600 -0.017 0.000 1.026 88 S CA 0.788 58.938 58.200 -0.085 0.000 0.972 88 S CB -0.060 63.003 63.200 -0.229 0.000 0.814 88 S HN 0.040 nan 8.310 nan 0.000 0.477 89 V N 2.753 122.633 119.914 -0.056 0.000 2.287 89 V HA -0.187 3.934 4.120 0.002 0.000 0.248 89 V C 2.508 178.741 176.094 0.232 0.000 1.053 89 V CA 1.683 64.090 62.300 0.179 0.000 1.027 89 V CB -0.655 31.293 31.823 0.207 0.000 0.646 89 V HN 0.456 nan 8.190 nan 0.000 0.447 90 E N 0.806 121.081 120.200 0.125 0.000 2.077 90 E HA -0.192 4.159 4.350 0.002 0.000 0.193 90 E C 2.324 178.979 176.600 0.090 0.000 0.989 90 E CA 1.594 58.057 56.400 0.105 0.000 0.800 90 E CB -0.696 29.038 29.700 0.058 0.000 0.746 90 E HN 0.592 nan 8.360 nan 0.000 0.452 91 A N 0.614 123.472 122.820 0.064 0.000 1.969 91 A HA -0.107 4.214 4.320 0.002 0.000 0.218 91 A C 2.168 179.773 177.584 0.034 0.000 1.169 91 A CA 1.163 53.221 52.037 0.035 0.000 0.635 91 A CB -0.284 18.720 19.000 0.007 0.000 0.810 91 A HN 0.346 nan 8.150 nan 0.000 0.445 92 c N -0.485 118.158 118.600 0.071 0.000 3.104 92 c HA 0.206 4.777 4.570 0.002 0.000 0.284 92 c C 2.321 176.417 174.090 0.010 0.000 1.326 92 c CA -0.125 56.195 56.329 -0.015 0.000 1.725 92 c CB -1.141 41.312 42.510 -0.095 0.000 2.156 92 c HN 0.787 nan 8.230 nan 0.000 0.638 93 R N 1.236 121.849 120.500 0.189 0.000 2.159 93 R HA -0.099 4.242 4.340 0.002 0.000 0.237 93 R C 0.478 177.005 176.300 0.378 0.000 1.131 93 R CA 1.757 58.109 56.100 0.421 0.000 0.982 93 R CB -0.356 30.172 30.300 0.379 0.000 0.868 93 R HN 0.346 nan 8.270 nan 0.000 0.453 94 D N 0.053 120.544 120.400 0.151 0.000 2.369 94 D HA 0.060 4.701 4.640 0.002 0.000 0.211 94 D C 0.961 177.202 176.300 -0.097 0.000 1.077 94 D CA 0.309 54.309 54.000 -0.001 0.000 0.842 94 D CB 0.567 41.351 40.800 -0.026 0.000 0.947 94 D HN 0.160 nan 8.370 nan 0.000 0.509 95 T N 0.380 114.925 114.554 -0.015 0.000 2.699 95 T HA -0.222 4.129 4.350 0.002 0.000 0.268 95 T C 1.738 176.489 174.700 0.084 0.000 1.036 95 T CA 1.752 63.849 62.100 -0.005 0.000 1.147 95 T CB -0.389 68.434 68.868 -0.075 0.000 0.862 95 T HN 0.554 nan 8.240 nan 0.000 0.446 96 H N 0.973 120.101 119.070 0.097 0.000 2.489 96 H HA 0.142 4.699 4.556 0.002 0.000 0.293 96 H C 1.860 177.275 175.328 0.145 0.000 1.066 96 H CA 1.066 57.215 56.048 0.169 0.000 1.305 96 H CB -0.247 29.604 29.762 0.149 0.000 1.386 96 H HN 0.243 nan 8.280 nan 0.000 0.551 97 K N 0.291 120.405 120.400 -0.477 0.000 2.439 97 K HA -0.046 4.275 4.320 0.002 0.000 0.197 97 K C 1.552 178.014 176.600 -0.229 0.000 1.041 97 K CA 0.961 57.041 56.287 -0.345 0.000 0.970 97 K CB 0.150 32.425 32.500 -0.376 0.000 0.773 97 K HN 0.576 nan 8.250 nan 0.000 0.479 98 Q N -0.466 119.140 119.800 -0.323 0.000 2.425 98 Q HA 0.079 4.420 4.340 0.002 0.000 0.204 98 Q C -0.403 175.089 176.000 -0.846 0.000 0.933 98 Q CA 0.410 55.837 55.803 -0.625 0.000 0.939 98 Q CB 0.303 28.517 28.738 -0.873 0.000 1.044 98 Q HN 0.117 nan 8.270 nan 0.000 0.513 99 F N -1.186 118.753 119.950 -0.018 0.000 2.577 99 F HA 0.361 4.889 4.527 0.001 0.000 0.318 99 F C 0.830 176.646 175.800 0.027 0.000 1.065 99 F CA -0.980 57.024 58.000 0.007 0.000 0.929 99 F CB 1.713 40.721 39.000 0.014 0.000 1.237 99 F HN -0.371 nan 8.300 nan 0.000 0.468 100 K N -0.564 119.959 120.400 0.206 0.000 2.350 100 K HA 0.071 4.392 4.320 0.002 0.000 0.196 100 K C 0.328 177.002 176.600 0.124 0.000 1.084 100 K CA 0.140 56.504 56.287 0.129 0.000 0.967 100 K CB 0.420 32.969 32.500 0.082 0.000 0.950 100 K HN 0.402 nan 8.250 nan 0.000 0.512 101 E N 1.241 121.518 120.200 0.128 0.000 2.283 101 E HA 0.013 4.364 4.350 0.002 0.000 0.278 101 E C 0.580 177.232 176.600 0.086 0.000 1.027 101 E CA 0.060 56.513 56.400 0.089 0.000 0.843 101 E CB 1.536 31.275 29.700 0.065 0.000 1.062 101 E HN 0.158 nan 8.360 nan 0.000 0.401 102 S N 3.080 118.826 115.700 0.075 0.000 2.368 102 S HA -0.182 4.289 4.470 0.002 0.000 0.225 102 S C 1.954 176.589 174.600 0.060 0.000 1.030 102 S CA 1.373 59.619 58.200 0.075 0.000 0.999 102 S CB -0.550 62.693 63.200 0.072 0.000 0.844 102 S HN 0.680 nan 8.310 nan 0.000 0.459 103 c N 1.738 120.365 118.600 0.044 0.000 2.429 103 c HA 0.058 4.629 4.570 0.002 0.000 0.277 103 c C 2.869 176.954 174.090 -0.009 0.000 1.262 103 c CA 1.052 57.394 56.329 0.021 0.000 1.733 103 c CB -1.424 41.089 42.510 0.006 0.000 2.010 103 c HN 0.819 nan 8.230 nan 0.000 0.483 104 E N 1.061 121.237 120.200 -0.041 0.000 2.077 104 E HA -0.189 4.162 4.350 0.002 0.000 0.193 104 E C 2.262 178.746 176.600 -0.193 0.000 0.989 104 E CA 1.387 57.706 56.400 -0.135 0.000 0.800 104 E CB -0.231 29.379 29.700 -0.150 0.000 0.746 104 E HN 0.475 nan 8.360 nan 0.000 0.452 105 R N -0.331 120.146 120.500 -0.038 0.000 2.096 105 R HA -0.158 4.183 4.340 0.002 0.000 0.240 105 R C 2.397 178.682 176.300 -0.025 0.000 1.139 105 R CA 1.766 57.897 56.100 0.053 0.000 0.952 105 R CB -0.485 29.915 30.300 0.167 0.000 0.854 105 R HN 0.151 nan 8.270 nan 0.000 0.436 106 V N -0.275 119.630 119.914 -0.015 0.000 2.323 106 V HA -0.241 3.880 4.120 0.002 0.000 0.244 106 V C 1.897 177.892 176.094 -0.166 0.000 1.041 106 V CA 1.651 63.928 62.300 -0.038 0.000 1.025 106 V CB -0.651 31.207 31.823 0.058 0.000 0.656 106 V HN 0.316 nan 8.190 nan 0.000 0.451 107 Y N 1.157 121.319 120.300 -0.230 0.000 2.128 107 Y HA -0.258 4.293 4.550 0.002 0.000 0.284 107 Y C 2.700 178.377 175.900 -0.372 0.000 1.154 107 Y CA 1.893 59.827 58.100 -0.278 0.000 1.149 107 Y CB -0.221 38.094 38.460 -0.242 0.000 0.976 107 Y HN 0.195 nan 8.280 nan 0.000 0.505 108 Q N -0.465 119.061 119.800 -0.456 0.000 2.124 108 Q HA -0.134 4.207 4.340 0.002 0.000 0.202 108 Q C 2.189 177.840 176.000 -0.582 0.000 0.977 108 Q CA 2.003 57.469 55.803 -0.562 0.000 0.850 108 Q CB -0.715 27.616 28.738 -0.678 0.000 0.901 108 Q HN 0.523 nan 8.270 nan 0.000 0.429 109 T N 1.228 115.443 114.554 -0.565 0.000 2.777 109 T HA -0.054 4.297 4.350 0.002 0.000 0.266 109 T C 1.913 175.850 174.700 -1.272 0.000 1.040 109 T CA 1.293 62.910 62.100 -0.805 0.000 1.141 109 T CB -0.216 68.195 68.868 -0.762 0.000 0.868 109 T HN 0.391 nan 8.240 nan 0.000 0.444 110 A N 1.800 123.966 122.820 -1.091 0.000 1.902 110 A HA -0.129 4.192 4.320 0.002 0.000 0.217 110 A C 2.234 178.969 177.584 -1.414 0.000 1.181 110 A CA 1.949 53.312 52.037 -1.124 0.000 0.623 110 A CB -0.553 17.763 19.000 -1.141 0.000 0.818 110 A HN 0.489 nan 8.150 nan 0.000 0.443 111 K N -0.597 118.925 120.400 -1.464 0.000 2.057 111 K HA -0.189 4.132 4.320 0.002 0.000 0.207 111 K C 2.141 178.215 176.600 -0.877 0.000 1.049 111 K CA 1.573 57.029 56.287 -1.384 0.000 0.931 111 K CB -0.554 31.366 32.500 -0.967 0.000 0.714 111 K HN 0.506 nan 8.250 nan 0.000 0.440 112 c N 0.825 118.997 118.600 -0.714 0.000 2.413 112 c HA -0.139 4.432 4.570 0.002 0.000 0.276 112 c C 2.411 176.253 174.090 -0.413 0.000 1.248 112 c CA 0.588 56.628 56.329 -0.481 0.000 1.742 112 c CB -1.358 40.906 42.510 -0.410 0.000 2.017 112 c HN 0.545 nan 8.230 nan 0.000 0.481 113 F N 2.415 121.972 119.950 -0.654 0.000 2.065 113 F HA -0.134 4.394 4.527 0.002 0.000 0.298 113 F C 2.967 178.097 175.800 -1.116 0.000 1.112 113 F CA 1.907 59.440 58.000 -0.779 0.000 1.212 113 F CB -1.660 36.869 39.000 -0.786 0.000 0.975 113 F HN 0.426 nan 8.300 nan 0.000 0.476 114 S N -0.379 114.614 115.700 -1.179 0.000 2.383 114 S HA -0.212 4.260 4.470 0.002 0.000 0.229 114 S C 1.759 176.127 174.600 -0.388 0.000 1.030 114 S CA 1.564 59.227 58.200 -0.895 0.000 1.002 114 S CB -0.681 62.167 63.200 -0.587 0.000 0.829 114 S HN 0.555 nan 8.310 nan 0.000 0.467 115 E N 1.118 121.106 120.200 -0.354 0.000 2.170 115 E HA 0.057 4.408 4.350 0.002 0.000 0.191 115 E C 1.525 178.038 176.600 -0.145 0.000 0.981 115 E CA 0.886 57.171 56.400 -0.192 0.000 0.830 115 E CB -0.151 29.440 29.700 -0.181 0.000 0.775 115 E HN 0.620 nan 8.360 nan 0.000 0.470 116 N N 0.442 119.039 118.700 -0.172 0.000 2.422 116 N HA 0.069 4.810 4.740 0.002 0.000 0.181 116 N C -0.164 175.290 175.510 -0.093 0.000 1.080 116 N CA 0.172 53.157 53.050 -0.109 0.000 0.893 116 N CB 0.425 38.861 38.487 -0.085 0.000 0.973 116 N HN 0.009 nan 8.380 nan 0.000 0.456 117 A N 1.423 124.165 122.820 -0.131 0.000 2.545 117 A HA -0.002 4.319 4.320 0.002 0.000 0.253 117 A C 0.309 177.889 177.584 -0.007 0.000 1.074 117 A CA -0.020 51.984 52.037 -0.054 0.000 0.760 117 A CB -0.009 18.988 19.000 -0.004 0.000 1.005 117 A HN 0.353 nan 8.150 nan 0.000 0.506 118 D N 1.750 122.151 120.400 0.002 0.000 2.319 118 D HA 0.353 4.994 4.640 0.002 0.000 0.230 118 D C 0.605 176.920 176.300 0.026 0.000 1.094 118 D CA 0.668 54.674 54.000 0.009 0.000 0.856 118 D CB 0.065 40.865 40.800 -0.001 0.000 0.915 118 D HN 0.602 nan 8.370 nan 0.000 0.517 119 G N -0.941 107.888 108.800 0.049 0.000 2.870 119 G HA2 0.346 4.307 3.960 0.002 0.000 0.299 119 G HA3 0.346 4.307 3.960 0.002 0.000 0.299 119 G C -1.258 173.708 174.900 0.110 0.000 1.324 119 G CA -0.981 44.157 45.100 0.063 0.000 0.808 119 G HN 0.061 nan 8.290 nan 0.000 0.535 120 Q N -0.230 119.637 119.800 0.112 0.000 2.311 120 Q HA 0.360 4.701 4.340 0.002 0.000 0.272 120 Q C -1.300 174.840 176.000 0.234 0.000 1.012 120 Q CA 0.241 56.138 55.803 0.156 0.000 0.891 120 Q CB 1.438 30.246 28.738 0.117 0.000 1.201 120 Q HN 0.370 nan 8.270 nan 0.000 0.391 121 F N 3.238 123.265 119.950 0.128 0.000 2.495 121 F HA 0.524 5.052 4.527 0.002 0.000 0.327 121 F C -0.897 175.060 175.800 0.262 0.000 1.103 121 F CA -0.856 57.250 58.000 0.176 0.000 0.949 121 F CB 1.067 40.166 39.000 0.164 0.000 1.142 121 F HN 0.407 nan 8.300 nan 0.000 0.457 122 M N 6.650 126.013 119.600 -0.395 0.000 2.263 122 M HA 0.213 4.694 4.480 0.002 0.000 0.295 122 M C -1.454 174.706 176.300 -0.233 0.000 1.028 122 M CA -0.474 54.743 55.300 -0.138 0.000 0.921 122 M CB 2.277 34.918 32.600 0.068 0.000 1.601 122 M HN 0.630 nan 8.290 nan 0.000 0.440 123 W N 4.901 126.114 121.300 -0.145 0.000 2.551 123 W HA 0.485 5.146 4.660 0.001 0.000 0.330 123 W C -2.810 173.731 176.519 0.037 0.000 1.063 123 W CA -1.585 55.764 57.345 0.007 0.000 1.222 123 W CB 1.807 31.440 29.460 0.289 0.000 1.349 123 W HN 0.360 nan 8.180 nan 0.000 0.536 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 62.965 63.100 -0.225 0.000 0.800 124 P CB 0.000 31.459 31.700 -0.402 0.000 0.726