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 2pl6_1_E DATA FIRST_RESID 1 DATA SEQUENCE AVcPTGLFSN PLccATNVLD LIGVDcKTPT IAVDTGAIFQ AHcASKGSKP DATA SEQUENCE LccVAPVADQ ALLcQKAIGT F 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 1 A HA 0.000 nan 4.320 nan 0.000 0.000 1 A C 0.000 177.587 177.584 0.004 0.000 0.000 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.000 1 A CB 0.000 18.980 19.000 -0.033 0.000 0.000 2 V N -2.494 117.413 119.914 -0.011 0.000 2.809 2 V HA 0.169 4.297 4.120 0.013 0.000 0.256 2 V C 0.744 176.889 176.094 0.085 0.000 1.080 2 V CA 1.137 63.469 62.300 0.054 0.000 1.102 2 V CB -1.219 30.645 31.823 0.068 0.000 0.705 2 V HN 0.922 nan 8.190 nan 0.000 0.475 3 c N 2.358 120.980 118.600 0.037 0.000 2.455 3 c HA 0.659 5.237 4.570 0.013 0.000 0.320 3 c C -2.282 171.846 174.090 0.062 0.000 1.226 3 c CA -1.248 55.125 56.329 0.074 0.000 1.569 3 c CB 1.569 44.121 42.510 0.071 0.000 2.200 3 c HN 0.452 nan 8.230 nan 0.000 0.491 4 P HA 0.181 nan 4.420 nan 0.000 0.271 4 P C -0.080 177.264 177.300 0.074 0.000 1.216 4 P CA 0.329 63.476 63.100 0.078 0.000 0.776 4 P CB 0.549 32.309 31.700 0.101 0.000 0.881 5 T N -0.474 114.108 114.554 0.046 0.000 2.898 5 T HA 0.480 4.838 4.350 0.013 0.000 0.301 5 T C 0.838 175.557 174.700 0.031 0.000 1.049 5 T CA 0.538 62.656 62.100 0.030 0.000 1.095 5 T CB 0.401 69.278 68.868 0.016 0.000 0.976 5 T HN 0.884 nan 8.240 nan 0.000 0.539 6 G N 1.665 110.471 108.800 0.010 0.000 2.545 6 G HA2 -0.136 3.832 3.960 0.013 0.000 0.211 6 G HA3 -0.136 3.832 3.960 0.013 0.000 0.211 6 G C 0.307 175.174 174.900 -0.055 0.000 1.167 6 G CA 0.034 45.127 45.100 -0.012 0.000 1.151 6 G HN 1.178 nan 8.290 nan 0.000 0.581 7 L N 0.164 121.321 121.223 -0.111 0.000 1.994 7 L HA 0.358 4.706 4.340 0.013 0.000 0.208 7 L C 1.720 178.352 176.870 -0.396 0.000 1.071 7 L CA 2.405 57.053 54.840 -0.320 0.000 0.745 7 L CB -0.553 41.201 42.059 -0.509 0.000 0.892 7 L HN 0.422 nan 8.230 nan 0.000 0.431 8 F N -0.241 119.719 119.950 0.017 0.000 2.753 8 F HA 0.248 4.785 4.527 0.016 0.000 0.314 8 F C 1.624 177.438 175.800 0.023 0.000 1.215 8 F CA 0.169 58.183 58.000 0.024 0.000 1.243 8 F CB -0.649 38.370 39.000 0.031 0.000 1.400 8 F HN 0.115 nan 8.300 nan 0.000 0.548 9 S N -1.879 113.890 115.700 0.115 0.000 2.593 9 S HA 0.103 4.581 4.470 0.013 0.000 0.217 9 S C 0.419 175.049 174.600 0.050 0.000 0.966 9 S CA -0.289 57.954 58.200 0.072 0.000 0.914 9 S CB -0.258 62.958 63.200 0.027 0.000 0.776 9 S HN 0.293 nan 8.310 nan 0.000 0.523 10 N N 4.152 122.896 118.700 0.073 0.000 2.439 10 N HA 0.309 5.057 4.740 0.013 0.000 0.249 10 N C -3.070 172.485 175.510 0.075 0.000 1.003 10 N CA -1.174 51.905 53.050 0.049 0.000 0.942 10 N CB 1.512 40.027 38.487 0.048 0.000 1.115 10 N HN 0.298 nan 8.380 nan 0.000 0.505 11 P HA 0.289 nan 4.420 nan 0.000 0.282 11 P C -0.630 176.748 177.300 0.131 0.000 1.262 11 P CA -0.111 62.991 63.100 0.004 0.000 0.773 11 P CB 1.215 32.594 31.700 -0.535 0.000 0.879 12 L N 3.137 124.575 121.223 0.359 0.000 2.409 12 L HA 0.446 4.794 4.340 0.013 0.000 0.262 12 L C -0.387 176.661 176.870 0.296 0.000 0.992 12 L CA -0.900 54.101 54.840 0.268 0.000 0.817 12 L CB 2.515 44.667 42.059 0.156 0.000 1.350 12 L HN 0.316 nan 8.230 nan 0.000 0.411 13 c N 1.631 120.359 118.600 0.213 0.000 2.246 13 c HA 0.575 5.153 4.570 0.013 0.000 0.329 13 c C 0.177 174.293 174.090 0.043 0.000 1.221 13 c CA -0.755 55.636 56.329 0.104 0.000 1.697 13 c CB -0.687 41.877 42.510 0.090 0.000 2.312 13 c HN 0.703 nan 8.230 nan 0.000 0.509 14 c N 1.799 120.404 118.600 0.008 0.000 2.667 14 c HA 0.685 5.263 4.570 0.013 0.000 0.323 14 c C 1.705 175.784 174.090 -0.018 0.000 1.214 14 c CA -0.517 55.814 56.329 0.004 0.000 1.721 14 c CB 1.059 43.577 42.510 0.015 0.000 2.275 14 c HN 1.002 nan 8.230 nan 0.000 0.491 15 A N 0.998 123.811 122.820 -0.012 0.000 1.883 15 A HA 0.182 4.510 4.320 0.013 0.000 0.217 15 A C 1.059 178.631 177.584 -0.020 0.000 1.186 15 A CA 2.541 54.568 52.037 -0.017 0.000 0.624 15 A CB -0.331 18.663 19.000 -0.010 0.000 0.822 15 A HN 0.965 nan 8.150 nan 0.000 0.444 16 T N -2.932 111.614 114.554 -0.014 0.000 2.733 16 T HA 0.384 4.742 4.350 0.013 0.000 0.312 16 T C -2.164 172.530 174.700 -0.009 0.000 1.590 16 T CA -0.590 61.501 62.100 -0.016 0.000 1.005 16 T CB 1.161 70.022 68.868 -0.012 0.000 1.528 16 T HN 0.147 nan 8.240 nan 0.000 0.496 17 N N 2.075 120.768 118.700 -0.012 0.000 2.816 17 N HA 0.390 5.138 4.740 0.013 0.000 0.236 17 N C -0.574 174.934 175.510 -0.003 0.000 1.076 17 N CA -0.296 52.750 53.050 -0.006 0.000 0.902 17 N CB 0.521 38.998 38.487 -0.018 0.000 1.149 17 N HN 0.474 nan 8.380 nan 0.000 0.506 18 V N 4.815 124.731 119.914 0.004 0.000 2.625 18 V HA -0.081 4.047 4.120 0.013 0.000 0.305 18 V C 1.530 177.627 176.094 0.006 0.000 1.055 18 V CA 0.343 62.645 62.300 0.005 0.000 1.209 18 V CB -0.358 31.471 31.823 0.008 0.000 0.877 18 V HN 0.742 nan 8.190 nan 0.000 0.489 19 L N 4.055 125.279 121.223 0.003 0.000 4.001 19 L HA -0.253 4.095 4.340 0.013 0.000 0.413 19 L C 0.853 177.723 176.870 0.000 0.000 1.185 19 L CA 0.650 55.491 54.840 0.003 0.000 0.963 19 L CB -1.517 40.547 42.059 0.008 0.000 1.976 19 L HN 0.903 nan 8.230 nan 0.000 0.939 20 D N -1.359 119.038 120.400 -0.006 0.000 2.811 20 D HA -0.231 4.417 4.640 0.013 0.000 0.231 20 D C 0.869 177.162 176.300 -0.012 0.000 1.157 20 D CA 1.515 55.505 54.000 -0.017 0.000 0.716 20 D CB -0.740 40.047 40.800 -0.022 0.000 1.077 20 D HN 0.583 nan 8.370 nan 0.000 0.428 21 L N -1.417 119.810 121.223 0.007 0.000 2.658 21 L HA 0.196 4.544 4.340 0.013 0.000 0.201 21 L C 0.400 177.300 176.870 0.049 0.000 1.050 21 L CA 0.010 54.869 54.840 0.032 0.000 0.893 21 L CB 0.467 42.549 42.059 0.038 0.000 1.503 21 L HN -0.142 nan 8.230 nan 0.000 0.485 22 I N 0.886 121.478 120.570 0.036 0.000 2.312 22 I HA 0.366 4.544 4.170 0.013 0.000 0.290 22 I C 0.623 176.759 176.117 0.032 0.000 1.008 22 I CA -0.293 61.032 61.300 0.040 0.000 1.226 22 I CB 1.074 39.093 38.000 0.032 0.000 1.371 22 I HN -0.069 nan 8.210 nan 0.000 0.468 23 G N 5.921 114.746 108.800 0.041 0.000 2.355 23 G HA2 0.508 4.476 3.960 0.013 0.000 0.276 23 G HA3 0.508 4.476 3.960 0.013 0.000 0.276 23 G C -0.446 174.471 174.900 0.028 0.000 1.198 23 G CA -0.230 44.890 45.100 0.033 0.000 0.876 23 G HN 0.373 nan 8.290 nan 0.000 0.478 24 V N 3.279 123.204 119.914 0.018 0.000 2.547 24 V HA 0.312 4.440 4.120 0.013 0.000 0.299 24 V C -0.102 176.000 176.094 0.013 0.000 1.040 24 V CA -0.578 61.731 62.300 0.015 0.000 0.913 24 V CB 1.677 33.505 31.823 0.009 0.000 0.992 24 V HN 0.892 nan 8.190 nan 0.000 0.449 25 D N 1.702 122.110 120.400 0.014 0.000 2.812 25 D HA -0.171 4.477 4.640 0.013 0.000 0.237 25 D C -0.164 176.146 176.300 0.017 0.000 1.162 25 D CA 0.447 54.455 54.000 0.012 0.000 0.740 25 D CB -0.842 39.961 40.800 0.005 0.000 1.000 25 D HN 0.571 nan 8.370 nan 0.000 0.416 26 c N 2.032 120.648 118.600 0.028 0.000 2.325 26 c HA 0.304 4.882 4.570 0.013 0.000 0.347 26 c C 0.793 174.910 174.090 0.045 0.000 1.263 26 c CA -0.784 55.570 56.329 0.042 0.000 1.806 26 c CB 0.615 43.157 42.510 0.053 0.000 2.405 26 c HN 0.073 nan 8.230 nan 0.000 0.537 27 K N 2.564 122.997 120.400 0.054 0.000 2.221 27 K HA 0.415 4.743 4.320 0.013 0.000 0.258 27 K C -0.035 176.619 176.600 0.089 0.000 0.944 27 K CA -0.272 56.050 56.287 0.058 0.000 0.823 27 K CB 1.476 34.001 32.500 0.042 0.000 1.113 27 K HN 0.575 nan 8.250 nan 0.000 0.431 28 T N 4.129 118.729 114.554 0.077 0.000 2.930 28 T HA 0.145 4.503 4.350 0.013 0.000 0.306 28 T C -2.170 172.604 174.700 0.124 0.000 1.045 28 T CA -0.793 61.355 62.100 0.080 0.000 1.134 28 T CB 0.171 69.067 68.868 0.047 0.000 0.961 28 T HN 0.204 nan 8.240 nan 0.000 0.545 29 P HA 0.157 nan 4.420 nan 0.000 0.268 29 P C 0.762 178.113 177.300 0.084 0.000 1.205 29 P CA -0.242 62.974 63.100 0.193 0.000 0.771 29 P CB 0.407 32.121 31.700 0.023 0.000 0.858 30 T N -0.390 114.245 114.554 0.136 0.000 3.145 30 T HA 0.391 4.749 4.350 0.013 0.000 0.255 30 T C 0.589 175.232 174.700 -0.096 0.000 1.039 30 T CA -0.187 61.935 62.100 0.037 0.000 0.928 30 T CB -0.855 68.091 68.868 0.130 0.000 1.029 30 T HN 0.422 nan 8.240 nan 0.000 0.554 31 I N -2.727 117.665 120.570 -0.297 0.000 3.095 31 I HA 0.880 5.058 4.170 0.013 0.000 0.310 31 I C -0.711 175.255 176.117 -0.253 0.000 1.196 31 I CA -2.100 59.044 61.300 -0.260 0.000 0.985 31 I CB 1.588 39.404 38.000 -0.306 0.000 1.250 31 I HN -0.057 nan 8.210 nan 0.000 0.446 32 A N 2.702 125.422 122.820 -0.168 0.000 2.488 32 A HA 0.511 4.839 4.320 0.013 0.000 0.249 32 A C 0.172 177.658 177.584 -0.163 0.000 1.083 32 A CA -0.114 51.835 52.037 -0.146 0.000 0.768 32 A CB 0.139 19.080 19.000 -0.098 0.000 1.017 32 A HN 1.213 nan 8.150 nan 0.000 0.496 33 V N 1.023 120.822 119.914 -0.191 0.000 2.204 33 V HA 0.312 4.440 4.120 0.013 0.000 0.264 33 V C -0.248 175.756 176.094 -0.151 0.000 1.106 33 V CA -0.291 61.895 62.300 -0.190 0.000 0.947 33 V CB -0.227 31.360 31.823 -0.393 0.000 1.164 33 V HN 0.785 nan 8.190 nan 0.000 0.461 34 D N 2.064 122.415 120.400 -0.081 0.000 2.137 34 D HA 0.019 4.667 4.640 0.013 0.000 0.202 34 D C 1.311 177.599 176.300 -0.021 0.000 0.970 34 D CA 1.447 55.415 54.000 -0.053 0.000 0.837 34 D CB -0.112 40.665 40.800 -0.038 0.000 0.981 34 D HN 0.722 nan 8.370 nan 0.000 0.475 35 T N -3.372 111.185 114.554 0.004 0.000 2.940 35 T HA 0.565 4.923 4.350 0.013 0.000 0.288 35 T C 1.421 176.167 174.700 0.077 0.000 1.033 35 T CA -0.499 61.619 62.100 0.031 0.000 1.033 35 T CB 1.854 70.737 68.868 0.025 0.000 1.079 35 T HN 0.006 nan 8.240 nan 0.000 0.496 36 G N 0.359 109.208 108.800 0.082 0.000 2.418 36 G HA2 0.033 4.001 3.960 0.013 0.000 0.217 36 G HA3 0.033 4.001 3.960 0.013 0.000 0.217 36 G C 1.702 176.638 174.900 0.060 0.000 1.158 36 G CA 0.736 45.902 45.100 0.110 0.000 0.771 36 G HN 1.114 nan 8.290 nan 0.000 0.545 37 A N 0.776 123.609 122.820 0.021 0.000 1.902 37 A HA 0.026 4.354 4.320 0.013 0.000 0.217 37 A C 2.395 179.991 177.584 0.019 0.000 1.181 37 A CA 1.302 53.329 52.037 -0.015 0.000 0.623 37 A CB -0.337 18.662 19.000 -0.002 0.000 0.818 37 A HN 0.392 nan 8.150 nan 0.000 0.443 38 I N -1.769 118.837 120.570 0.060 0.000 2.202 38 I HA -0.200 3.978 4.170 0.013 0.000 0.242 38 I C 2.376 178.600 176.117 0.178 0.000 1.091 38 I CA 1.263 62.613 61.300 0.083 0.000 1.368 38 I CB -0.428 37.601 38.000 0.050 0.000 1.058 38 I HN 0.384 nan 8.210 nan 0.000 0.410 39 F N 1.876 121.822 119.950 -0.007 0.000 2.095 39 F HA -0.293 4.250 4.527 0.027 0.000 0.298 39 F C 2.643 178.449 175.800 0.010 0.000 1.104 39 F CA 2.046 60.055 58.000 0.014 0.000 1.232 39 F CB -0.932 38.062 39.000 -0.010 0.000 0.987 39 F HN 0.127 nan 8.300 nan 0.000 0.475 40 Q N -0.186 119.586 119.800 -0.047 0.000 2.084 40 Q HA -0.143 4.205 4.340 0.013 0.000 0.202 40 Q C 2.263 178.192 176.000 -0.118 0.000 0.978 40 Q CA 1.698 57.367 55.803 -0.224 0.000 0.844 40 Q CB -0.307 28.238 28.738 -0.322 0.000 0.898 40 Q HN 0.422 nan 8.270 nan 0.000 0.426 41 A N -0.174 122.626 122.820 -0.032 0.000 1.898 41 A HA -0.224 4.104 4.320 0.013 0.000 0.216 41 A C 1.796 179.409 177.584 0.048 0.000 1.181 41 A CA 1.720 53.755 52.037 -0.002 0.000 0.620 41 A CB -0.930 18.082 19.000 0.021 0.000 0.819 41 A HN 0.652 nan 8.150 nan 0.000 0.442 42 H N -0.528 118.555 119.070 0.022 0.000 2.321 42 H HA -0.160 4.407 4.556 0.018 0.000 0.300 42 H C 1.994 177.341 175.328 0.032 0.000 1.087 42 H CA 2.255 58.330 56.048 0.045 0.000 1.319 42 H CB -0.702 29.118 29.762 0.097 0.000 1.379 42 H HN 0.411 nan 8.280 nan 0.000 0.501 43 c N 0.554 119.130 118.600 -0.041 0.000 2.425 43 c HA 0.032 4.610 4.570 0.013 0.000 0.277 43 c C 3.113 177.117 174.090 -0.144 0.000 1.280 43 c CA 0.883 57.130 56.329 -0.136 0.000 1.744 43 c CB -1.348 41.086 42.510 -0.127 0.000 1.989 43 c HN 0.792 nan 8.230 nan 0.000 0.491 44 A N 1.378 124.129 122.820 -0.114 0.000 1.902 44 A HA -0.181 4.147 4.320 0.013 0.000 0.217 44 A C 2.300 179.835 177.584 -0.081 0.000 1.181 44 A CA 2.339 54.322 52.037 -0.091 0.000 0.623 44 A CB -0.903 18.052 19.000 -0.076 0.000 0.818 44 A HN 0.717 nan 8.150 nan 0.000 0.443 45 S N -0.700 114.946 115.700 -0.090 0.000 2.442 45 S HA -0.103 4.375 4.470 0.013 0.000 0.236 45 S C 1.506 176.047 174.600 -0.097 0.000 1.007 45 S CA 1.340 59.493 58.200 -0.078 0.000 0.965 45 S CB -0.156 63.004 63.200 -0.066 0.000 0.773 45 S HN 0.418 nan 8.310 nan 0.000 0.504 46 K N 0.765 121.080 120.400 -0.142 0.000 2.393 46 K HA 0.269 4.597 4.320 0.013 0.000 0.193 46 K C 1.431 177.984 176.600 -0.079 0.000 1.026 46 K CA 0.609 56.823 56.287 -0.122 0.000 1.064 46 K CB -0.460 31.939 32.500 -0.167 0.000 0.833 46 K HN 0.607 nan 8.250 nan 0.000 0.521 47 G N 1.781 110.537 108.800 -0.073 0.000 2.136 47 G HA2 -0.282 3.686 3.960 0.013 0.000 0.242 47 G HA3 -0.282 3.686 3.960 0.013 0.000 0.242 47 G C 0.253 175.120 174.900 -0.054 0.000 0.989 47 G CA 0.710 45.778 45.100 -0.053 0.000 0.682 47 G HN 0.441 nan 8.290 nan 0.000 0.522 48 S N -1.339 114.318 115.700 -0.071 0.000 2.837 48 S HA 0.885 5.363 4.470 0.013 0.000 0.314 48 S C -0.313 174.228 174.600 -0.097 0.000 1.098 48 S CA -0.838 57.321 58.200 -0.068 0.000 0.903 48 S CB 1.868 65.036 63.200 -0.054 0.000 1.310 48 S HN 0.425 nan 8.310 nan 0.000 0.581 49 K N 1.009 121.345 120.400 -0.106 0.000 2.328 49 K HA 0.561 4.889 4.320 0.013 0.000 0.246 49 K C -3.069 173.385 176.600 -0.243 0.000 0.955 49 K CA -2.304 53.884 56.287 -0.166 0.000 0.817 49 K CB 1.807 34.234 32.500 -0.123 0.000 1.208 49 K HN 0.406 nan 8.250 nan 0.000 0.432 50 P HA 0.304 nan 4.420 nan 0.000 0.292 50 P C -0.960 176.073 177.300 -0.444 0.000 1.326 50 P CA -0.259 62.311 63.100 -0.882 0.000 0.787 50 P CB 0.671 31.312 31.700 -1.765 0.000 0.903 51 L N 3.275 124.434 121.223 -0.106 0.000 2.333 51 L HA 0.596 4.944 4.340 0.013 0.000 0.263 51 L C -0.252 176.748 176.870 0.217 0.000 1.014 51 L CA -0.964 53.897 54.840 0.034 0.000 0.820 51 L CB 2.284 44.357 42.059 0.024 0.000 1.352 51 L HN 0.292 nan 8.230 nan 0.000 0.421 52 c N 1.015 119.709 118.600 0.157 0.000 2.281 52 c HA 0.662 5.240 4.570 0.013 0.000 0.323 52 c C 0.220 174.464 174.090 0.256 0.000 1.270 52 c CA -0.744 55.709 56.329 0.207 0.000 1.559 52 c CB 0.050 42.665 42.510 0.174 0.000 2.239 52 c HN 0.782 nan 8.230 nan 0.000 0.488 53 c N 1.586 120.345 118.600 0.265 0.000 2.822 53 c HA 0.552 5.130 4.570 0.013 0.000 0.341 53 c C 1.578 175.786 174.090 0.197 0.000 1.301 53 c CA -0.623 55.884 56.329 0.297 0.000 1.706 53 c CB 1.230 43.846 42.510 0.177 0.000 2.178 53 c HN 0.773 nan 8.230 nan 0.000 0.481 54 V N -1.239 118.731 119.914 0.094 0.000 3.573 54 V HA 0.486 4.614 4.120 0.013 0.000 0.270 54 V C 0.455 176.536 176.094 -0.022 0.000 1.221 54 V CA 1.026 63.292 62.300 -0.057 0.000 1.163 54 V CB -1.295 30.436 31.823 -0.153 0.000 0.847 54 V HN 1.131 nan 8.190 nan 0.000 0.468 55 A N 0.670 123.501 122.820 0.019 0.000 2.566 55 A HA 0.766 5.094 4.320 0.013 0.000 0.297 55 A C -2.597 175.003 177.584 0.026 0.000 1.059 55 A CA -0.747 51.298 52.037 0.013 0.000 0.691 55 A CB 1.299 20.304 19.000 0.008 0.000 1.282 55 A HN 0.039 nan 8.150 nan 0.000 0.401 56 P HA 0.085 nan 4.420 nan 0.000 0.253 56 P C 0.427 177.739 177.300 0.020 0.000 1.260 56 P CA 0.579 63.690 63.100 0.018 0.000 0.800 56 P CB -0.439 31.265 31.700 0.006 0.000 1.162 57 V N -1.990 117.936 119.914 0.020 0.000 2.530 57 V HA 0.711 4.839 4.120 0.013 0.000 0.282 57 V C 0.236 176.346 176.094 0.026 0.000 1.048 57 V CA -1.091 61.221 62.300 0.019 0.000 0.997 57 V CB 0.597 32.429 31.823 0.014 0.000 0.987 57 V HN 0.110 nan 8.190 nan 0.000 0.477 58 A N 2.916 125.752 122.820 0.025 0.000 2.261 58 A HA 0.712 5.040 4.320 0.013 0.000 0.323 58 A C 0.759 178.357 177.584 0.023 0.000 1.107 58 A CA 0.242 52.297 52.037 0.029 0.000 0.883 58 A CB 0.554 19.572 19.000 0.031 0.000 1.251 58 A HN 1.154 nan 8.150 nan 0.000 0.502 59 D N -1.727 118.687 120.400 0.023 0.000 2.382 59 D HA -0.167 4.481 4.640 0.013 0.000 0.163 59 D C 0.200 176.510 176.300 0.017 0.000 1.469 59 D CA 2.265 56.276 54.000 0.018 0.000 1.338 59 D CB -0.850 39.959 40.800 0.015 0.000 1.241 59 D HN 0.749 nan 8.370 nan 0.000 0.441 60 Q N 0.531 120.342 119.800 0.019 0.000 2.257 60 Q HA 0.636 4.984 4.340 0.013 0.000 0.255 60 Q C 0.012 176.026 176.000 0.022 0.000 0.920 60 Q CA -0.162 55.652 55.803 0.018 0.000 0.927 60 Q CB 1.720 30.467 28.738 0.016 0.000 1.229 60 Q HN 0.287 nan 8.270 nan 0.000 0.433 61 A N 3.546 126.379 122.820 0.021 0.000 2.540 61 A HA 0.428 4.756 4.320 0.013 0.000 0.239 61 A C -0.219 177.383 177.584 0.030 0.000 1.061 61 A CA 0.121 52.173 52.037 0.025 0.000 0.758 61 A CB -0.195 18.818 19.000 0.022 0.000 0.991 61 A HN 0.725 nan 8.150 nan 0.000 0.502 62 L N 0.171 121.419 121.223 0.041 0.000 2.720 62 L HA 0.746 5.094 4.340 0.013 0.000 0.261 62 L C -0.832 176.082 176.870 0.074 0.000 1.046 62 L CA -1.335 53.534 54.840 0.049 0.000 0.886 62 L CB 1.362 43.450 42.059 0.049 0.000 1.493 62 L HN 0.500 nan 8.230 nan 0.000 0.407 63 L N 1.611 122.888 121.223 0.090 0.000 2.477 63 L HA 0.463 4.811 4.340 0.013 0.000 0.272 63 L C -0.616 176.406 176.870 0.254 0.000 1.157 63 L CA 0.794 55.727 54.840 0.155 0.000 0.889 63 L CB 0.165 42.312 42.059 0.146 0.000 1.158 63 L HN 0.754 nan 8.230 nan 0.000 0.473 64 c N 3.963 122.697 118.600 0.222 0.000 2.971 64 c HA 0.713 5.291 4.570 0.013 0.000 0.310 64 c C -0.378 173.688 174.090 -0.041 0.000 1.285 64 c CA -0.786 55.649 56.329 0.176 0.000 1.593 64 c CB 1.946 44.512 42.510 0.093 0.000 2.076 64 c HN 0.835 nan 8.230 nan 0.000 0.472 65 Q N 1.186 120.862 119.800 -0.207 0.000 2.389 65 Q HA 0.418 4.766 4.340 0.013 0.000 0.277 65 Q C -1.054 174.831 176.000 -0.191 0.000 1.082 65 Q CA -0.547 55.021 55.803 -0.392 0.000 0.810 65 Q CB 1.527 29.680 28.738 -0.975 0.000 1.374 65 Q HN 0.721 nan 8.270 nan 0.000 0.422 66 K N 1.693 122.001 120.400 -0.153 0.000 2.451 66 K HA 0.284 4.612 4.320 0.013 0.000 0.280 66 K C -0.717 175.837 176.600 -0.076 0.000 1.020 66 K CA 0.332 56.560 56.287 -0.098 0.000 1.008 66 K CB 0.517 32.971 32.500 -0.076 0.000 0.917 66 K HN 0.641 nan 8.250 nan 0.000 0.478 67 A N 5.013 127.800 122.820 -0.055 0.000 2.450 67 A HA 0.111 4.439 4.320 0.013 0.000 0.255 67 A C 0.074 177.659 177.584 0.002 0.000 1.096 67 A CA -0.526 51.522 52.037 0.019 0.000 0.778 67 A CB 0.010 19.040 19.000 0.050 0.000 1.031 67 A HN 0.808 nan 8.150 nan 0.000 0.494 68 I N 2.376 122.963 120.570 0.029 0.000 2.932 68 I HA 0.262 4.440 4.170 0.013 0.000 0.295 68 I C 1.599 177.736 176.117 0.034 0.000 1.227 68 I CA 2.021 63.337 61.300 0.026 0.000 1.429 68 I CB 0.445 38.465 38.000 0.034 0.000 1.339 68 I HN 1.314 nan 8.210 nan 0.000 0.589 69 G N 3.479 112.304 108.800 0.042 0.000 2.353 69 G HA2 -0.322 3.646 3.960 0.013 0.000 0.258 69 G HA3 -0.322 3.646 3.960 0.013 0.000 0.258 69 G C 0.536 175.470 174.900 0.057 0.000 1.013 69 G CA 0.834 45.971 45.100 0.062 0.000 0.622 69 G HN 1.069 nan 8.290 nan 0.000 0.535 70 T N -0.551 113.989 114.554 -0.023 0.000 2.849 70 T HA 0.733 5.091 4.350 0.013 0.000 0.284 70 T C 0.010 174.675 174.700 -0.059 0.000 1.004 70 T CA 0.281 62.276 62.100 -0.175 0.000 1.021 70 T CB 1.797 70.512 68.868 -0.255 0.000 1.013 70 T HN 1.591 nan 8.240 nan 0.000 0.527 71 F N 0.000 119.908 119.950 -0.069 0.000 0.000 71 F HA 0.000 4.514 4.527 -0.022 0.000 0.000 71 F CA 0.000 57.963 58.000 -0.061 0.000 0.000 71 F CB 0.000 38.975 39.000 -0.041 0.000 0.000 71 F HN 0.000 nan 8.300 nan 0.000 0.000