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 3esm_1_A DATA FIRST_RESID 27 DATA SEQUENCE SLHVTADAPG AAQGGYSVVT FRVPTESETA ATTAMTVTLP NVRSARTEPM DATA SEQUENCE PGWTARVDRN DKSEAVSVTW TADPGNPGVQ PGQFQRFVVS IGPLPSAETV DATA SEQUENCE SFPAEQTYSD GRVVAWNQPP AAXXSEPEHP APTLTLAT 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.716 174.600 0.193 0.000 1.055 27 S CA 0.000 58.249 58.200 0.081 0.000 1.107 27 S CB 0.000 63.235 63.200 0.058 0.000 0.593 28 L N 3.400 124.646 121.223 0.038 0.000 2.627 28 L HA 0.253 4.594 4.340 0.002 0.000 0.233 28 L C 0.537 177.585 176.870 0.298 0.000 1.144 28 L CA 0.452 55.361 54.840 0.114 0.000 0.892 28 L CB -0.819 41.252 42.059 0.021 0.000 1.039 28 L HN 0.619 nan 8.230 nan 0.000 0.442 29 H N -1.578 117.595 119.070 0.171 0.000 2.670 29 H HA 0.349 4.906 4.556 0.002 0.000 0.361 29 H C -0.338 174.830 175.328 -0.266 0.000 1.169 29 H CA -1.334 54.754 56.048 0.066 0.000 1.198 29 H CB 2.456 32.298 29.762 0.132 0.000 1.700 29 H HN -0.269 nan 8.280 nan 0.000 0.542 30 V N 2.532 121.999 119.914 -0.744 0.000 2.585 30 V HA 0.030 4.152 4.120 0.002 0.000 0.296 30 V C 0.610 176.612 176.094 -0.153 0.000 1.035 30 V CA 0.232 62.201 62.300 -0.552 0.000 1.084 30 V CB 0.615 31.877 31.823 -0.935 0.000 0.953 30 V HN 0.857 nan 8.190 nan 0.000 0.483 31 T N 2.502 117.035 114.554 -0.034 0.000 2.940 31 T HA 0.849 5.200 4.350 0.002 0.000 0.288 31 T C -0.396 174.299 174.700 -0.007 0.000 1.033 31 T CA -0.536 61.571 62.100 0.011 0.000 1.033 31 T CB 2.041 70.908 68.868 -0.002 0.000 1.079 31 T HN 0.969 nan 8.240 nan 0.000 0.496 32 A N 1.745 124.535 122.820 -0.051 0.000 2.343 32 A HA 0.713 5.034 4.320 0.002 0.000 0.316 32 A C -1.107 176.340 177.584 -0.228 0.000 1.104 32 A CA -0.777 51.096 52.037 -0.274 0.000 0.768 32 A CB 0.915 19.799 19.000 -0.193 0.000 1.213 32 A HN 0.845 nan 8.150 nan 0.000 0.456 33 D N 0.904 121.113 120.400 -0.317 0.000 2.780 33 D HA 0.659 5.300 4.640 0.002 0.000 0.242 33 D C -0.748 175.422 176.300 -0.216 0.000 1.135 33 D CA 0.157 54.035 54.000 -0.203 0.000 0.859 33 D CB 2.039 42.740 40.800 -0.164 0.000 1.530 33 D HN 0.813 nan 8.370 nan 0.000 0.493 34 A N 2.992 125.731 122.820 -0.135 0.000 2.770 34 A HA 0.433 4.754 4.320 0.002 0.000 0.295 34 A C -2.254 175.298 177.584 -0.054 0.000 1.256 34 A CA -0.760 51.214 52.037 -0.104 0.000 0.870 34 A CB 0.767 19.702 19.000 -0.109 0.000 1.451 34 A HN 0.227 nan 8.150 nan 0.000 0.505 35 P HA -0.148 nan 4.420 nan 0.000 0.215 35 P C 1.948 179.240 177.300 -0.015 0.000 1.157 35 P CA 2.261 65.343 63.100 -0.031 0.000 0.874 35 P CB 0.289 31.969 31.700 -0.033 0.000 0.790 36 G N 0.769 109.563 108.800 -0.010 0.000 2.628 36 G HA2 -0.226 3.736 3.960 0.002 0.000 0.217 36 G HA3 -0.226 3.736 3.960 0.002 0.000 0.217 36 G C 0.464 175.372 174.900 0.013 0.000 1.240 36 G CA 0.889 45.992 45.100 0.005 0.000 0.792 36 G HN 0.530 nan 8.290 nan 0.000 0.593 37 A N -0.327 122.503 122.820 0.016 0.000 1.855 37 A HA 0.284 4.606 4.320 0.002 0.000 0.341 37 A C 0.588 178.190 177.584 0.030 0.000 0.728 37 A CA 1.086 53.140 52.037 0.028 0.000 1.537 37 A CB -1.080 17.939 19.000 0.031 0.000 0.612 37 A HN 1.892 nan 8.150 nan 0.000 0.202 38 A N 3.443 126.284 122.820 0.034 0.000 2.423 38 A HA 0.689 5.010 4.320 0.002 0.000 0.304 38 A C 0.027 177.626 177.584 0.025 0.000 1.104 38 A CA -0.668 51.386 52.037 0.029 0.000 0.757 38 A CB 0.712 19.731 19.000 0.031 0.000 1.313 38 A HN 0.907 nan 8.150 nan 0.000 0.423 39 Q N 0.181 119.993 119.800 0.019 0.000 2.300 39 Q HA 0.366 4.707 4.340 0.002 0.000 0.280 39 Q C 1.149 177.157 176.000 0.013 0.000 1.033 39 Q CA 1.178 56.987 55.803 0.011 0.000 0.903 39 Q CB 0.421 29.164 28.738 0.008 0.000 1.195 39 Q HN 1.793 nan 8.270 nan 0.000 0.386 40 G N 1.996 110.797 108.800 0.001 0.000 2.166 40 G HA2 -0.273 3.688 3.960 0.002 0.000 0.260 40 G HA3 -0.273 3.688 3.960 0.002 0.000 0.260 40 G C 0.384 175.295 174.900 0.019 0.000 0.986 40 G CA -0.024 45.078 45.100 0.003 0.000 0.683 40 G HN 0.858 nan 8.290 nan 0.000 0.527 41 G N -1.584 107.225 108.800 0.016 0.000 2.521 41 G HA2 0.612 4.573 3.960 0.002 0.000 0.323 41 G HA3 0.612 4.573 3.960 0.002 0.000 0.323 41 G C -0.908 173.995 174.900 0.005 0.000 1.211 41 G CA -1.077 44.067 45.100 0.072 0.000 0.979 41 G HN 0.236 nan 8.290 nan 0.000 0.490 42 Y N -0.139 120.177 120.300 0.028 0.000 2.352 42 Y HA 0.557 5.109 4.550 0.002 0.000 0.339 42 Y C 0.556 176.470 175.900 0.023 0.000 0.992 42 Y CA -0.084 58.034 58.100 0.030 0.000 1.100 42 Y CB 2.378 40.851 38.460 0.023 0.000 1.192 42 Y HN 0.434 nan 8.280 nan 0.000 0.458 43 S N 1.617 117.395 115.700 0.130 0.000 2.569 43 S HA 0.486 4.957 4.470 0.002 0.000 0.280 43 S C -1.195 173.436 174.600 0.052 0.000 1.111 43 S CA -0.845 57.401 58.200 0.076 0.000 0.887 43 S CB 1.798 65.015 63.200 0.028 0.000 1.095 43 S HN 0.292 nan 8.310 nan 0.000 0.476 44 V N 2.975 122.901 119.914 0.020 0.000 2.405 44 V HA 0.264 4.385 4.120 0.002 0.000 0.264 44 V C -0.298 175.744 176.094 -0.087 0.000 1.048 44 V CA -0.276 62.019 62.300 -0.009 0.000 0.966 44 V CB 0.694 32.511 31.823 -0.011 0.000 1.015 44 V HN 0.643 nan 8.190 nan 0.000 0.477 45 V N 4.666 124.496 119.914 -0.141 0.000 2.394 45 V HA 0.390 4.511 4.120 0.002 0.000 0.282 45 V C 0.412 176.241 176.094 -0.442 0.000 1.031 45 V CA -0.268 61.816 62.300 -0.359 0.000 0.881 45 V CB 1.845 33.350 31.823 -0.531 0.000 0.982 45 V HN 0.882 nan 8.190 nan 0.000 0.451 46 T N 5.923 120.177 114.554 -0.500 0.000 2.770 46 T HA 0.583 4.934 4.350 0.002 0.000 0.283 46 T C -0.638 173.725 174.700 -0.562 0.000 0.988 46 T CA -0.034 61.828 62.100 -0.397 0.000 0.957 46 T CB 0.327 69.044 68.868 -0.251 0.000 0.930 46 T HN 0.301 nan 8.240 nan 0.000 0.443 47 F N 2.789 122.639 119.950 -0.168 0.000 2.385 47 F HA 0.476 5.004 4.527 0.002 0.000 0.360 47 F C 0.846 176.581 175.800 -0.108 0.000 1.122 47 F CA -0.990 56.920 58.000 -0.152 0.000 1.090 47 F CB 0.968 39.866 39.000 -0.170 0.000 1.150 47 F HN 0.237 nan 8.300 nan 0.000 0.472 48 R N 3.221 123.745 120.500 0.040 0.000 2.229 48 R HA 0.688 5.030 4.340 0.002 0.000 0.332 48 R C -1.726 174.628 176.300 0.090 0.000 0.989 48 R CA -0.433 55.693 56.100 0.043 0.000 0.842 48 R CB 1.036 31.337 30.300 0.000 0.000 1.119 48 R HN 0.532 nan 8.270 nan 0.000 0.456 49 V N 7.371 127.356 119.914 0.118 0.000 2.409 49 V HA 0.447 4.568 4.120 0.002 0.000 0.291 49 V C -2.102 173.988 176.094 -0.007 0.000 1.020 49 V CA -1.868 60.449 62.300 0.029 0.000 0.848 49 V CB 1.653 33.519 31.823 0.072 0.000 0.990 49 V HN 0.807 nan 8.190 nan 0.000 0.430 50 P HA 0.281 nan 4.420 nan 0.000 0.288 50 P C -0.428 176.774 177.300 -0.163 0.000 1.267 50 P CA -0.363 62.445 63.100 -0.487 0.000 0.815 50 P CB 1.227 32.693 31.700 -0.390 0.000 0.989 51 T N 2.720 117.157 114.554 -0.195 0.000 2.739 51 T HA 0.142 4.493 4.350 0.002 0.000 0.298 51 T C 0.453 175.239 174.700 0.142 0.000 0.929 51 T CA 0.011 62.146 62.100 0.058 0.000 1.014 51 T CB -0.281 68.614 68.868 0.046 0.000 0.914 51 T HN 0.338 nan 8.240 nan 0.000 0.509 52 E N 2.333 122.729 120.200 0.327 0.000 2.464 52 E HA 0.303 4.654 4.350 0.002 0.000 0.260 52 E C -0.100 176.561 176.600 0.102 0.000 1.318 52 E CA -0.331 56.189 56.400 0.201 0.000 1.571 52 E CB 0.428 30.280 29.700 0.253 0.000 1.525 52 E HN 0.406 nan 8.360 nan 0.000 0.449 53 S N 0.115 115.878 115.700 0.106 0.000 2.564 53 S HA 0.203 4.674 4.470 0.002 0.000 0.274 53 S C 0.356 174.983 174.600 0.045 0.000 1.124 53 S CA -0.630 57.576 58.200 0.010 0.000 0.869 53 S CB 1.494 64.674 63.200 -0.034 0.000 1.105 53 S HN 0.250 nan 8.310 nan 0.000 0.472 54 E N 0.841 121.052 120.200 0.018 0.000 2.442 54 E HA 0.039 4.390 4.350 0.002 0.000 0.195 54 E C 1.002 177.622 176.600 0.034 0.000 1.030 54 E CA 1.057 57.474 56.400 0.027 0.000 0.869 54 E CB 0.310 30.020 29.700 0.016 0.000 0.857 54 E HN 0.823 nan 8.360 nan 0.000 0.505 55 T N -2.831 111.744 114.554 0.035 0.000 3.010 55 T HA 0.364 4.715 4.350 0.002 0.000 0.252 55 T C 0.704 175.445 174.700 0.069 0.000 0.963 55 T CA -0.046 62.079 62.100 0.041 0.000 0.952 55 T CB 0.394 69.275 68.868 0.022 0.000 1.182 55 T HN 0.057 nan 8.240 nan 0.000 0.495 56 A N 1.247 124.125 122.820 0.097 0.000 2.295 56 A HA 0.914 5.236 4.320 0.002 0.000 0.318 56 A C 0.134 177.891 177.584 0.289 0.000 1.134 56 A CA -0.397 51.745 52.037 0.176 0.000 0.827 56 A CB 0.675 19.781 19.000 0.175 0.000 1.136 56 A HN 0.852 nan 8.150 nan 0.000 0.493 57 A N 0.449 123.412 122.820 0.239 0.000 2.337 57 A HA 0.713 5.034 4.320 0.002 0.000 0.331 57 A C 0.170 177.776 177.584 0.036 0.000 1.137 57 A CA -0.461 51.666 52.037 0.149 0.000 0.807 57 A CB 0.557 19.612 19.000 0.091 0.000 1.250 57 A HN 0.781 nan 8.150 nan 0.000 0.468 58 T N 1.569 116.075 114.554 -0.080 0.000 2.814 58 T HA 0.381 4.732 4.350 0.002 0.000 0.297 58 T C 1.336 176.101 174.700 0.109 0.000 0.956 58 T CA 0.763 62.756 62.100 -0.178 0.000 1.123 58 T CB 0.545 69.348 68.868 -0.108 0.000 0.902 58 T HN 0.854 nan 8.240 nan 0.000 0.528 59 T N -0.409 114.189 114.554 0.074 0.000 2.975 59 T HA 0.629 4.980 4.350 0.002 0.000 0.257 59 T C 0.376 175.188 174.700 0.187 0.000 1.003 59 T CA -0.038 62.107 62.100 0.076 0.000 0.932 59 T CB 0.460 69.329 68.868 0.001 0.000 1.087 59 T HN 0.708 nan 8.240 nan 0.000 0.512 60 A N 0.810 123.767 122.820 0.229 0.000 2.612 60 A HA 0.823 5.144 4.320 0.002 0.000 0.293 60 A C -1.687 175.949 177.584 0.088 0.000 1.075 60 A CA -0.969 51.225 52.037 0.262 0.000 0.680 60 A CB 1.735 20.826 19.000 0.152 0.000 1.279 60 A HN 0.354 nan 8.150 nan 0.000 0.411 61 M N 0.897 120.501 119.600 0.008 0.000 2.271 61 M HA 0.651 5.133 4.480 0.002 0.000 0.285 61 M C -1.258 175.027 176.300 -0.026 0.000 1.059 61 M CA 0.280 55.471 55.300 -0.181 0.000 0.940 61 M CB 2.189 34.316 32.600 -0.787 0.000 1.636 61 M HN 0.595 nan 8.290 nan 0.000 0.460 62 T N 4.104 118.635 114.554 -0.038 0.000 2.792 62 T HA 0.783 5.134 4.350 0.002 0.000 0.280 62 T C -1.280 173.378 174.700 -0.070 0.000 0.990 62 T CA -0.498 61.578 62.100 -0.039 0.000 0.960 62 T CB 1.255 70.109 68.868 -0.023 0.000 0.939 62 T HN 0.515 nan 8.240 nan 0.000 0.439 63 V N 3.271 123.125 119.914 -0.100 0.000 2.604 63 V HA 0.445 4.567 4.120 0.002 0.000 0.305 63 V C 0.325 176.391 176.094 -0.047 0.000 1.043 63 V CA -0.839 61.376 62.300 -0.143 0.000 0.888 63 V CB 2.198 33.797 31.823 -0.374 0.000 0.995 63 V HN 0.911 nan 8.190 nan 0.000 0.429 64 T N 6.472 121.037 114.554 0.020 0.000 2.780 64 T HA 0.575 4.926 4.350 0.002 0.000 0.294 64 T C -0.177 174.608 174.700 0.142 0.000 0.949 64 T CA 0.010 62.141 62.100 0.051 0.000 1.074 64 T CB 0.227 69.117 68.868 0.037 0.000 0.910 64 T HN 0.327 nan 8.240 nan 0.000 0.501 65 L N 5.570 126.866 121.223 0.121 0.000 2.334 65 L HA 0.457 4.798 4.340 0.002 0.000 0.270 65 L C -1.686 175.232 176.870 0.081 0.000 1.018 65 L CA -2.507 52.452 54.840 0.198 0.000 0.811 65 L CB 1.550 43.705 42.059 0.161 0.000 1.271 65 L HN 0.382 nan 8.230 nan 0.000 0.443 66 P HA 0.079 nan 4.420 nan 0.000 0.214 66 P C -0.778 176.519 177.300 -0.005 0.000 1.807 66 P CA -0.174 62.909 63.100 -0.027 0.000 0.921 66 P CB -0.250 31.390 31.700 -0.099 0.000 1.835 67 N N -0.564 118.141 118.700 0.008 0.000 2.688 67 N HA -0.129 4.612 4.740 0.002 0.000 0.258 67 N C 0.238 175.748 175.510 -0.000 0.000 1.016 67 N CA 0.069 53.120 53.050 0.002 0.000 0.747 67 N CB -0.998 37.484 38.487 -0.008 0.000 0.895 67 N HN 0.261 nan 8.380 nan 0.000 0.543 68 V N -1.975 117.944 119.914 0.009 0.000 2.785 68 V HA 0.344 4.465 4.120 0.002 0.000 0.300 68 V C 1.676 177.768 176.094 -0.002 0.000 1.062 68 V CA -0.646 61.649 62.300 -0.008 0.000 1.029 68 V CB 1.881 33.699 31.823 -0.008 0.000 1.024 68 V HN 0.157 nan 8.190 nan 0.000 0.477 69 R N 1.305 121.800 120.500 -0.008 0.000 2.092 69 R HA 0.068 4.409 4.340 0.002 0.000 0.231 69 R C 1.044 177.372 176.300 0.046 0.000 1.119 69 R CA 1.283 57.397 56.100 0.023 0.000 0.970 69 R CB -0.146 30.180 30.300 0.042 0.000 0.864 69 R HN 0.759 nan 8.270 nan 0.000 0.440 70 S N -0.496 115.237 115.700 0.055 0.000 2.500 70 S HA 0.669 5.140 4.470 0.002 0.000 0.301 70 S C -1.457 173.193 174.600 0.082 0.000 1.092 70 S CA -0.524 57.741 58.200 0.109 0.000 1.030 70 S CB 1.757 65.117 63.200 0.268 0.000 1.031 70 S HN 0.302 nan 8.310 nan 0.000 0.483 71 A N 4.772 127.637 122.820 0.076 0.000 2.485 71 A HA 0.726 5.047 4.320 0.002 0.000 0.285 71 A C -0.951 176.665 177.584 0.054 0.000 1.045 71 A CA -0.761 51.316 52.037 0.066 0.000 0.792 71 A CB 1.072 20.095 19.000 0.039 0.000 1.307 71 A HN 0.783 nan 8.150 nan 0.000 0.406 72 R N 1.123 121.667 120.500 0.074 0.000 2.575 72 R HA 0.664 5.005 4.340 0.002 0.000 0.293 72 R C -0.069 176.286 176.300 0.092 0.000 0.983 72 R CA -0.408 55.731 56.100 0.065 0.000 0.887 72 R CB 2.322 32.664 30.300 0.071 0.000 1.184 72 R HN 0.823 nan 8.270 nan 0.000 0.445 73 T N -1.128 113.479 114.554 0.088 0.000 2.902 73 T HA 0.358 4.709 4.350 0.002 0.000 0.280 73 T C 0.035 174.833 174.700 0.163 0.000 0.992 73 T CA -0.956 61.253 62.100 0.181 0.000 1.015 73 T CB 1.263 70.245 68.868 0.190 0.000 1.044 73 T HN 0.635 nan 8.240 nan 0.000 0.520 74 E N 0.258 120.576 120.200 0.196 0.000 2.212 74 E HA 0.528 4.879 4.350 0.002 0.000 0.270 74 E C -2.940 173.744 176.600 0.140 0.000 0.956 74 E CA -2.662 53.813 56.400 0.126 0.000 0.825 74 E CB 0.543 30.289 29.700 0.078 0.000 1.167 74 E HN 0.300 nan 8.360 nan 0.000 0.400 75 P HA 0.015 nan 4.420 nan 0.000 0.264 75 P C -0.848 176.513 177.300 0.101 0.000 1.193 75 P CA 0.558 63.723 63.100 0.108 0.000 0.763 75 P CB 0.329 32.073 31.700 0.074 0.000 0.810 76 M N 4.651 124.339 119.600 0.148 0.000 2.060 76 M HA 0.281 4.762 4.480 0.002 0.000 0.275 76 M C -2.602 173.838 176.300 0.235 0.000 0.919 76 M CA -1.970 53.406 55.300 0.127 0.000 0.970 76 M CB 2.262 34.877 32.600 0.024 0.000 1.670 76 M HN 0.069 nan 8.290 nan 0.000 0.440 77 P HA 0.089 nan 4.420 nan 0.000 0.262 77 P C 0.903 178.356 177.300 0.254 0.000 1.182 77 P CA 1.219 64.420 63.100 0.169 0.000 0.761 77 P CB 0.560 32.322 31.700 0.104 0.000 0.795 78 G N 0.288 109.184 108.800 0.159 0.000 2.176 78 G HA2 -0.205 3.756 3.960 0.002 0.000 0.253 78 G HA3 -0.205 3.756 3.960 0.002 0.000 0.253 78 G C -0.626 174.209 174.900 -0.109 0.000 0.979 78 G CA -0.556 44.557 45.100 0.021 0.000 0.641 78 G HN 0.412 nan 8.290 nan 0.000 0.530 79 W N -0.152 121.204 121.300 0.092 0.000 2.844 79 W HA 0.700 5.361 4.660 0.002 0.000 0.340 79 W C 0.010 176.625 176.519 0.159 0.000 1.093 79 W CA -0.598 56.840 57.345 0.155 0.000 1.212 79 W CB 1.644 31.244 29.460 0.233 0.000 1.422 79 W HN 0.084 nan 8.180 nan 0.000 0.515 80 T N 2.138 116.916 114.554 0.372 0.000 2.823 80 T HA 0.753 5.105 4.350 0.002 0.000 0.279 80 T C -0.506 174.332 174.700 0.231 0.000 0.998 80 T CA -0.445 61.798 62.100 0.239 0.000 0.994 80 T CB 1.211 70.155 68.868 0.126 0.000 0.960 80 T HN 0.479 nan 8.240 nan 0.000 0.448 81 A N 3.529 126.414 122.820 0.109 0.000 2.350 81 A HA 0.843 5.164 4.320 0.002 0.000 0.324 81 A C -0.152 177.350 177.584 -0.136 0.000 1.118 81 A CA -1.026 50.937 52.037 -0.123 0.000 0.783 81 A CB 0.952 19.779 19.000 -0.288 0.000 1.236 81 A HN 0.908 nan 8.150 nan 0.000 0.457 82 R N 0.679 121.054 120.500 -0.208 0.000 2.686 82 R HA 0.755 5.096 4.340 0.002 0.000 0.286 82 R C -1.938 174.236 176.300 -0.209 0.000 0.969 82 R CA -0.676 55.334 56.100 -0.150 0.000 0.898 82 R CB 1.763 32.008 30.300 -0.092 0.000 1.183 82 R HN 0.280 nan 8.270 nan 0.000 0.456 83 V N 2.810 122.636 119.914 -0.146 0.000 2.378 83 V HA 0.221 4.342 4.120 0.002 0.000 0.288 83 V C -0.400 175.645 176.094 -0.082 0.000 1.016 83 V CA -0.667 61.553 62.300 -0.135 0.000 0.840 83 V CB 1.530 33.290 31.823 -0.104 0.000 0.994 83 V HN 0.798 nan 8.190 nan 0.000 0.431 84 D N 4.721 125.075 120.400 -0.076 0.000 2.264 84 D HA 0.469 5.110 4.640 0.002 0.000 0.249 84 D C -0.262 176.019 176.300 -0.032 0.000 1.070 84 D CA -0.365 53.607 54.000 -0.048 0.000 0.912 84 D CB 1.596 42.369 40.800 -0.045 0.000 1.193 84 D HN 0.350 nan 8.370 nan 0.000 0.427 85 R N 1.448 121.935 120.500 -0.022 0.000 2.807 85 R HA 0.294 4.635 4.340 0.002 0.000 0.276 85 R C 0.056 176.350 176.300 -0.010 0.000 0.979 85 R CA -0.831 55.261 56.100 -0.013 0.000 0.928 85 R CB 1.547 31.841 30.300 -0.009 0.000 1.191 85 R HN 0.541 nan 8.270 nan 0.000 0.471 86 N N -0.360 118.336 118.700 -0.007 0.000 2.593 86 N HA 0.002 4.743 4.740 0.002 0.000 0.304 86 N C 0.392 175.900 175.510 -0.004 0.000 1.296 86 N CA -0.413 52.633 53.050 -0.006 0.000 0.950 86 N CB 0.071 38.555 38.487 -0.005 0.000 1.127 86 N HN 0.475 nan 8.380 nan 0.000 0.587 87 D N -0.876 119.522 120.400 -0.003 0.000 2.219 87 D HA -0.157 4.485 4.640 0.002 0.000 0.205 87 D C 0.534 176.834 176.300 -0.000 0.000 0.970 87 D CA 1.417 55.416 54.000 -0.002 0.000 0.851 87 D CB -0.297 40.502 40.800 -0.002 0.000 0.943 87 D HN 0.640 nan 8.370 nan 0.000 0.488 88 K N -0.237 120.163 120.400 0.000 0.000 2.417 88 K HA 0.198 4.519 4.320 0.002 0.000 0.196 88 K C 0.007 176.610 176.600 0.004 0.000 1.023 88 K CA 0.257 56.546 56.287 0.002 0.000 1.122 88 K CB 0.344 32.845 32.500 0.002 0.000 0.850 88 K HN -0.096 nan 8.250 nan 0.000 0.521 89 S N 0.787 116.489 115.700 0.003 0.000 3.361 89 S HA -0.144 4.327 4.470 0.002 0.000 0.288 89 S C -0.380 174.224 174.600 0.007 0.000 1.269 89 S CA 0.769 58.972 58.200 0.005 0.000 0.976 89 S CB -1.301 61.904 63.200 0.009 0.000 1.162 89 S HN 0.517 nan 8.310 nan 0.000 0.643 90 E N 0.972 121.174 120.200 0.005 0.000 2.343 90 E HA 0.577 4.928 4.350 0.002 0.000 0.269 90 E C 0.273 176.874 176.600 0.003 0.000 1.047 90 E CA 0.110 56.513 56.400 0.005 0.000 0.874 90 E CB 0.789 30.490 29.700 0.002 0.000 1.033 90 E HN 0.442 nan 8.360 nan 0.000 0.409 91 A N 2.157 124.980 122.820 0.006 0.000 2.404 91 A HA 0.184 4.505 4.320 0.002 0.000 0.273 91 A C 0.909 178.497 177.584 0.006 0.000 1.144 91 A CA -0.464 51.575 52.037 0.002 0.000 0.806 91 A CB 0.036 19.041 19.000 0.008 0.000 1.080 91 A HN 0.554 nan 8.150 nan 0.000 0.509 92 V N 0.756 120.668 119.914 -0.004 0.000 3.431 92 V HA 0.355 4.476 4.120 0.002 0.000 0.253 92 V C 0.620 176.712 176.094 -0.002 0.000 1.184 92 V CA 1.096 63.396 62.300 -0.001 0.000 1.104 92 V CB -1.129 30.690 31.823 -0.008 0.000 0.799 92 V HN 1.385 nan 8.190 nan 0.000 0.462 93 S N -1.162 114.524 115.700 -0.023 0.000 2.615 93 S HA 0.720 5.192 4.470 0.002 0.000 0.268 93 S C -1.424 173.111 174.600 -0.108 0.000 1.146 93 S CA 0.044 58.218 58.200 -0.044 0.000 0.818 93 S CB 1.940 65.112 63.200 -0.046 0.000 1.111 93 S HN 1.258 nan 8.310 nan 0.000 0.465 94 V N 0.826 120.631 119.914 -0.181 0.000 2.841 94 V HA 0.856 4.977 4.120 0.002 0.000 0.310 94 V C -1.368 174.462 176.094 -0.439 0.000 1.090 94 V CA 0.065 62.139 62.300 -0.377 0.000 0.930 94 V CB 2.041 33.541 31.823 -0.539 0.000 1.014 94 V HN 1.209 nan 8.190 nan 0.000 0.425 95 T N 6.558 120.831 114.554 -0.469 0.000 2.881 95 T HA 0.543 4.895 4.350 0.002 0.000 0.290 95 T C -1.225 173.312 174.700 -0.272 0.000 1.000 95 T CA -0.230 61.712 62.100 -0.262 0.000 0.978 95 T CB 1.072 69.879 68.868 -0.103 0.000 0.997 95 T HN 0.686 nan 8.240 nan 0.000 0.443 96 W N 2.036 123.348 121.300 0.019 0.000 2.520 96 W HA 0.539 5.200 4.660 0.002 0.000 0.323 96 W C -0.279 176.449 176.519 0.348 0.000 1.062 96 W CA -0.664 56.806 57.345 0.208 0.000 1.215 96 W CB 1.933 31.536 29.460 0.239 0.000 1.340 96 W HN 0.450 nan 8.180 nan 0.000 0.516 97 T N 1.610 116.549 114.554 0.641 0.000 2.921 97 T HA 0.423 4.774 4.350 0.002 0.000 0.297 97 T C -0.220 174.592 174.700 0.188 0.000 1.013 97 T CA -0.547 61.780 62.100 0.379 0.000 0.990 97 T CB 1.766 70.733 68.868 0.166 0.000 1.023 97 T HN 0.424 nan 8.240 nan 0.000 0.447 98 A N 3.182 125.818 122.820 -0.306 0.000 2.454 98 A HA 0.417 4.738 4.320 0.002 0.000 0.260 98 A C 0.277 177.625 177.584 -0.394 0.000 1.106 98 A CA -0.399 51.093 52.037 -0.908 0.000 0.780 98 A CB -0.143 18.220 19.000 -1.062 0.000 1.044 98 A HN 0.760 nan 8.150 nan 0.000 0.498 99 D N 2.987 123.190 120.400 -0.327 0.000 2.419 99 D HA 0.205 4.846 4.640 0.002 0.000 0.236 99 D C -2.240 173.966 176.300 -0.157 0.000 1.165 99 D CA -0.503 53.399 54.000 -0.164 0.000 0.882 99 D CB -0.133 40.601 40.800 -0.110 0.000 1.201 99 D HN 0.280 nan 8.370 nan 0.000 0.443 100 P HA 0.100 nan 4.420 nan 0.000 0.264 100 P C 0.948 178.203 177.300 -0.074 0.000 1.183 100 P CA 0.751 63.807 63.100 -0.074 0.000 0.763 100 P CB 0.594 32.267 31.700 -0.045 0.000 0.807 101 G N 2.303 111.061 108.800 -0.070 0.000 2.299 101 G HA2 -0.259 3.702 3.960 0.002 0.000 0.237 101 G HA3 -0.259 3.702 3.960 0.002 0.000 0.237 101 G C 0.523 175.376 174.900 -0.077 0.000 1.027 101 G CA -0.116 44.948 45.100 -0.060 0.000 0.619 101 G HN 0.681 nan 8.290 nan 0.000 0.513 102 N N 2.275 120.899 118.700 -0.127 0.000 2.420 102 N HA 0.394 5.136 4.740 0.002 0.000 0.262 102 N C -0.504 174.911 175.510 -0.158 0.000 1.144 102 N CA -1.439 51.511 53.050 -0.166 0.000 0.952 102 N CB 1.458 39.759 38.487 -0.309 0.000 1.081 102 N HN 0.227 nan 8.380 nan 0.000 0.480 103 P HA 0.125 nan 4.420 nan 0.000 0.242 103 P C 0.553 177.825 177.300 -0.047 0.000 1.197 103 P CA 0.390 63.458 63.100 -0.053 0.000 0.765 103 P CB -0.149 31.542 31.700 -0.014 0.000 0.936 104 G N -0.223 108.524 108.800 -0.087 0.000 2.741 104 G HA2 -0.202 3.759 3.960 0.002 0.000 0.222 104 G HA3 -0.202 3.759 3.960 0.002 0.000 0.222 104 G C -0.653 174.336 174.900 0.148 0.000 1.364 104 G CA -0.428 44.674 45.100 0.004 0.000 0.866 104 G HN 0.092 nan 8.290 nan 0.000 0.555 105 V N 2.406 122.461 119.914 0.236 0.000 2.427 105 V HA 0.320 4.441 4.120 0.002 0.000 0.268 105 V C 0.747 176.901 176.094 0.099 0.000 1.046 105 V CA -0.347 62.057 62.300 0.172 0.000 0.970 105 V CB 1.242 33.164 31.823 0.165 0.000 1.001 105 V HN 0.659 nan 8.190 nan 0.000 0.476 106 Q N 5.377 125.226 119.800 0.080 0.000 2.417 106 Q HA 0.276 4.617 4.340 0.002 0.000 0.241 106 Q C -2.285 173.753 176.000 0.064 0.000 1.008 106 Q CA -2.210 53.635 55.803 0.070 0.000 0.901 106 Q CB 0.153 28.926 28.738 0.059 0.000 1.259 106 Q HN 0.430 nan 8.270 nan 0.000 0.489 107 P HA -0.104 nan 4.420 nan 0.000 0.261 107 P C 0.584 177.907 177.300 0.038 0.000 1.165 107 P CA 1.697 64.839 63.100 0.069 0.000 0.759 107 P CB 0.147 31.887 31.700 0.066 0.000 0.772 108 G N 1.184 109.988 108.800 0.007 0.000 2.199 108 G HA2 -0.208 3.753 3.960 0.002 0.000 0.254 108 G HA3 -0.208 3.753 3.960 0.002 0.000 0.254 108 G C 0.156 175.049 174.900 -0.012 0.000 0.982 108 G CA -0.238 44.861 45.100 -0.002 0.000 0.632 108 G HN 0.538 nan 8.290 nan 0.000 0.529 109 Q N -0.715 119.064 119.800 -0.036 0.000 2.195 109 Q HA 0.787 5.129 4.340 0.002 0.000 0.250 109 Q C -0.469 175.457 176.000 -0.124 0.000 0.988 109 Q CA -0.389 55.440 55.803 0.043 0.000 0.911 109 Q CB 1.248 30.027 28.738 0.068 0.000 1.258 109 Q HN 0.278 nan 8.270 nan 0.000 0.475 110 F N 0.147 120.096 119.950 -0.001 0.000 2.556 110 F HA 0.415 4.943 4.527 0.002 0.000 0.327 110 F C 0.154 175.902 175.800 -0.086 0.000 1.059 110 F CA -0.848 57.137 58.000 -0.026 0.000 0.953 110 F CB 2.014 40.989 39.000 -0.042 0.000 1.227 110 F HN 0.306 nan 8.300 nan 0.000 0.478 111 Q N 1.598 121.412 119.800 0.024 0.000 2.359 111 Q HA 0.479 4.820 4.340 0.002 0.000 0.274 111 Q C -1.502 174.257 176.000 -0.401 0.000 1.074 111 Q CA -0.742 54.901 55.803 -0.267 0.000 0.810 111 Q CB 1.803 30.259 28.738 -0.470 0.000 1.342 111 Q HN 0.607 nan 8.270 nan 0.000 0.427 112 R N 2.456 122.640 120.500 -0.528 0.000 2.349 112 R HA 0.548 4.890 4.340 0.002 0.000 0.299 112 R C -0.837 174.916 176.300 -0.911 0.000 1.027 112 R CA -0.235 55.569 56.100 -0.494 0.000 0.958 112 R CB 0.880 30.986 30.300 -0.324 0.000 1.047 112 R HN 0.480 nan 8.270 nan 0.000 0.468 113 F N 1.467 121.074 119.950 -0.572 0.000 2.518 113 F HA 0.378 4.906 4.527 0.002 0.000 0.323 113 F C -0.308 175.157 175.800 -0.559 0.000 1.129 113 F CA -0.920 56.468 58.000 -1.019 0.000 0.920 113 F CB 1.915 39.934 39.000 -1.636 0.000 1.160 113 F HN 0.062 nan 8.300 nan 0.000 0.440 114 V N 4.404 124.220 119.914 -0.164 0.000 2.487 114 V HA 0.663 4.784 4.120 0.002 0.000 0.298 114 V C -0.997 175.303 176.094 0.345 0.000 1.028 114 V CA -0.851 61.487 62.300 0.064 0.000 0.860 114 V CB 2.039 33.848 31.823 -0.023 0.000 0.991 114 V HN 0.547 nan 8.190 nan 0.000 0.427 115 V N 4.185 124.281 119.914 0.304 0.000 2.760 115 V HA 0.617 4.738 4.120 0.002 0.000 0.309 115 V C -0.258 175.924 176.094 0.148 0.000 1.077 115 V CA -0.045 62.436 62.300 0.301 0.000 0.910 115 V CB 2.835 34.896 31.823 0.397 0.000 1.008 115 V HN 0.903 nan 8.190 nan 0.000 0.424 116 S N 7.637 123.414 115.700 0.129 0.000 2.438 116 S HA 0.718 5.189 4.470 0.002 0.000 0.293 116 S C -0.342 174.335 174.600 0.130 0.000 1.141 116 S CA -0.409 57.859 58.200 0.113 0.000 1.080 116 S CB 0.559 63.826 63.200 0.113 0.000 0.978 116 S HN 0.777 nan 8.310 nan 0.000 0.479 117 I N -0.400 120.235 120.570 0.108 0.000 2.969 117 I HA 1.054 5.225 4.170 0.002 0.000 0.307 117 I C -0.087 175.952 176.117 -0.130 0.000 1.149 117 I CA -0.977 60.355 61.300 0.053 0.000 1.008 117 I CB 2.235 40.281 38.000 0.077 0.000 1.232 117 I HN 0.701 nan 8.210 nan 0.000 0.435 118 G N 2.500 111.079 108.800 -0.368 0.000 2.368 118 G HA2 0.485 4.446 3.960 0.002 0.000 0.293 118 G HA3 0.485 4.446 3.960 0.002 0.000 0.293 118 G C -3.489 171.029 174.900 -0.637 0.000 1.467 118 G CA -0.802 43.772 45.100 -0.877 0.000 0.804 118 G HN 0.516 nan 8.290 nan 0.000 0.535 119 P HA 0.424 nan 4.420 nan 0.000 0.279 119 P C 0.127 177.309 177.300 -0.197 0.000 1.239 119 P CA -0.345 62.519 63.100 -0.395 0.000 0.789 119 P CB 1.347 32.956 31.700 -0.153 0.000 0.933 120 L N 4.369 125.510 121.223 -0.137 0.000 2.452 120 L HA 0.233 4.575 4.340 0.002 0.000 0.267 120 L C -1.691 175.157 176.870 -0.036 0.000 1.188 120 L CA -1.818 52.995 54.840 -0.043 0.000 0.821 120 L CB -0.423 41.638 42.059 0.004 0.000 1.102 120 L HN 0.251 nan 8.230 nan 0.000 0.470 121 P HA 0.010 nan 4.420 nan 0.000 0.270 121 P C -0.665 176.623 177.300 -0.020 0.000 1.223 121 P CA -0.236 62.845 63.100 -0.031 0.000 0.785 121 P CB 0.454 32.127 31.700 -0.045 0.000 0.923 122 S N 0.367 116.057 115.700 -0.017 0.000 4.087 122 S HA 0.496 4.967 4.470 0.002 0.000 0.213 122 S C 0.147 174.740 174.600 -0.012 0.000 1.415 122 S CA -0.135 58.059 58.200 -0.010 0.000 0.893 122 S CB -1.038 62.159 63.200 -0.006 0.000 1.529 122 S HN 0.589 nan 8.310 nan 0.000 0.457 123 A N 1.337 124.149 122.820 -0.014 0.000 2.556 123 A HA 0.690 5.011 4.320 0.002 0.000 0.294 123 A C 0.304 177.882 177.584 -0.010 0.000 1.091 123 A CA -0.754 51.274 52.037 -0.015 0.000 0.704 123 A CB 0.835 19.818 19.000 -0.028 0.000 1.300 123 A HN 0.320 nan 8.150 nan 0.000 0.406 124 E N 0.137 120.333 120.200 -0.007 0.000 2.150 124 E HA 0.054 4.406 4.350 0.002 0.000 0.193 124 E C 0.159 176.760 176.600 0.000 0.000 0.985 124 E CA 1.928 58.327 56.400 -0.000 0.000 0.814 124 E CB 0.096 29.797 29.700 0.001 0.000 0.752 124 E HN 0.627 nan 8.360 nan 0.000 0.466 125 T N -0.432 114.117 114.554 -0.010 0.000 2.893 125 T HA 0.572 4.924 4.350 0.002 0.000 0.293 125 T C -1.272 173.400 174.700 -0.047 0.000 1.027 125 T CA -0.712 61.381 62.100 -0.012 0.000 0.988 125 T CB 2.351 71.215 68.868 -0.006 0.000 1.043 125 T HN -0.098 nan 8.240 nan 0.000 0.461 126 V N 1.830 121.702 119.914 -0.070 0.000 2.709 126 V HA 0.781 4.902 4.120 0.002 0.000 0.308 126 V C -0.871 175.043 176.094 -0.301 0.000 1.062 126 V CA -0.278 61.898 62.300 -0.207 0.000 0.901 126 V CB 2.291 33.952 31.823 -0.270 0.000 1.003 126 V HN 0.985 nan 8.190 nan 0.000 0.425 127 S N 5.248 120.727 115.700 -0.369 0.000 2.621 127 S HA 0.766 5.237 4.470 0.002 0.000 0.302 127 S C -1.123 173.176 174.600 -0.501 0.000 1.093 127 S CA -0.249 57.799 58.200 -0.254 0.000 1.017 127 S CB 1.517 64.681 63.200 -0.061 0.000 1.077 127 S HN 0.585 nan 8.310 nan 0.000 0.517 128 F N 1.570 121.590 119.950 0.116 0.000 2.660 128 F HA 0.359 4.887 4.527 0.002 0.000 0.352 128 F C -2.618 173.205 175.800 0.039 0.000 1.257 128 F CA -2.056 56.001 58.000 0.095 0.000 1.200 128 F CB 0.685 39.809 39.000 0.207 0.000 1.473 128 F HN 0.228 nan 8.300 nan 0.000 0.561 129 P HA 0.173 nan 4.420 nan 0.000 0.264 129 P C -0.427 176.932 177.300 0.097 0.000 1.183 129 P CA 0.300 63.472 63.100 0.120 0.000 0.763 129 P CB 0.904 32.645 31.700 0.069 0.000 0.807 130 A N 2.576 125.477 122.820 0.135 0.000 2.469 130 A HA 0.676 4.997 4.320 0.002 0.000 0.299 130 A C -1.031 176.658 177.584 0.176 0.000 1.098 130 A CA -0.478 51.608 52.037 0.081 0.000 0.737 130 A CB 1.528 20.513 19.000 -0.025 0.000 1.312 130 A HN 0.408 nan 8.150 nan 0.000 0.414 131 E N 1.183 121.450 120.200 0.111 0.000 2.241 131 E HA 0.279 4.630 4.350 0.002 0.000 0.263 131 E C -1.380 175.289 176.600 0.116 0.000 0.882 131 E CA -0.343 56.131 56.400 0.124 0.000 0.769 131 E CB 2.105 31.838 29.700 0.056 0.000 1.185 131 E HN 0.660 nan 8.360 nan 0.000 0.415 132 Q N 2.075 121.990 119.800 0.192 0.000 2.325 132 Q HA 0.349 4.691 4.340 0.002 0.000 0.262 132 Q C -0.996 175.071 176.000 0.112 0.000 0.968 132 Q CA -0.343 55.544 55.803 0.139 0.000 0.877 132 Q CB 1.219 30.142 28.738 0.309 0.000 1.253 132 Q HN 0.303 nan 8.270 nan 0.000 0.448 133 T N 3.763 118.343 114.554 0.043 0.000 2.837 133 T HA 0.375 4.726 4.350 0.002 0.000 0.285 133 T C -1.039 173.669 174.700 0.014 0.000 0.984 133 T CA -0.080 62.071 62.100 0.085 0.000 1.049 133 T CB 0.320 69.231 68.868 0.072 0.000 0.947 133 T HN 0.385 nan 8.240 nan 0.000 0.472 134 Y N 0.698 121.038 120.300 0.067 0.000 2.496 134 Y HA 0.262 4.813 4.550 0.002 0.000 0.331 134 Y C 1.984 177.911 175.900 0.045 0.000 1.140 134 Y CA -0.698 57.441 58.100 0.065 0.000 1.166 134 Y CB 1.414 39.904 38.460 0.051 0.000 1.249 134 Y HN 0.756 nan 8.280 nan 0.000 0.479 135 S N -0.946 114.878 115.700 0.207 0.000 2.440 135 S HA -0.214 4.257 4.470 0.002 0.000 0.238 135 S C 0.956 175.614 174.600 0.098 0.000 1.010 135 S CA 1.593 59.862 58.200 0.115 0.000 0.972 135 S CB -0.418 62.837 63.200 0.091 0.000 0.774 135 S HN 0.827 nan 8.310 nan 0.000 0.501 136 D N 0.226 120.697 120.400 0.118 0.000 2.328 136 D HA 0.292 4.933 4.640 0.002 0.000 0.226 136 D C 1.396 177.727 176.300 0.051 0.000 1.066 136 D CA 0.569 54.606 54.000 0.063 0.000 0.861 136 D CB -0.529 40.292 40.800 0.035 0.000 0.912 136 D HN 0.569 nan 8.370 nan 0.000 0.521 137 G N 0.109 108.954 108.800 0.075 0.000 2.234 137 G HA2 -0.295 3.666 3.960 0.002 0.000 0.235 137 G HA3 -0.295 3.666 3.960 0.002 0.000 0.235 137 G C 0.377 175.312 174.900 0.059 0.000 0.997 137 G CA -0.184 44.950 45.100 0.056 0.000 0.623 137 G HN 0.446 nan 8.290 nan 0.000 0.514 138 R N -0.051 120.488 120.500 0.065 0.000 2.594 138 R HA 0.509 4.850 4.340 0.002 0.000 0.272 138 R C -0.363 176.011 176.300 0.124 0.000 1.074 138 R CA 0.079 56.205 56.100 0.042 0.000 1.105 138 R CB 1.345 31.616 30.300 -0.048 0.000 1.008 138 R HN 0.120 nan 8.270 nan 0.000 0.472 139 V N 3.135 123.091 119.914 0.070 0.000 2.531 139 V HA 0.228 4.349 4.120 0.002 0.000 0.301 139 V C -0.321 175.786 176.094 0.021 0.000 1.034 139 V CA -0.843 61.513 62.300 0.092 0.000 0.865 139 V CB 2.038 33.891 31.823 0.050 0.000 0.995 139 V HN 0.442 nan 8.190 nan 0.000 0.424 140 V N 4.098 124.045 119.914 0.055 0.000 2.407 140 V HA 0.679 4.800 4.120 0.002 0.000 0.278 140 V C 0.625 176.586 176.094 -0.221 0.000 1.037 140 V CA -0.431 61.769 62.300 -0.168 0.000 0.900 140 V CB 1.597 33.322 31.823 -0.165 0.000 0.983 140 V HN 0.985 nan 8.190 nan 0.000 0.459 141 A N 4.937 127.550 122.820 -0.346 0.000 2.320 141 A HA 0.585 4.907 4.320 0.002 0.000 0.287 141 A C -0.890 176.509 177.584 -0.307 0.000 1.181 141 A CA -0.358 51.556 52.037 -0.204 0.000 0.831 141 A CB 0.125 19.040 19.000 -0.142 0.000 1.102 141 A HN 0.902 nan 8.150 nan 0.000 0.513 142 W N 3.202 124.510 121.300 0.013 0.000 2.227 142 W HA 0.352 5.013 4.660 0.001 0.000 0.308 142 W C 0.496 177.039 176.519 0.040 0.000 0.882 142 W CA -0.511 56.872 57.345 0.063 0.000 1.707 142 W CB 0.633 30.140 29.460 0.078 0.000 1.782 142 W HN 0.868 nan 8.180 nan 0.000 0.385 143 N N -0.242 118.555 118.700 0.163 0.000 2.167 143 N HA 0.039 4.780 4.740 0.002 0.000 0.234 143 N C -0.185 175.367 175.510 0.069 0.000 1.312 143 N CA -0.342 52.769 53.050 0.102 0.000 0.861 143 N CB -0.045 38.474 38.487 0.054 0.000 1.217 143 N HN 0.288 nan 8.380 nan 0.000 0.504 144 Q N 1.429 121.275 119.800 0.076 0.000 2.306 144 Q HA 0.411 4.753 4.340 0.002 0.000 0.241 144 Q C -2.236 173.794 176.000 0.050 0.000 0.948 144 Q CA -1.673 54.159 55.803 0.047 0.000 0.886 144 Q CB 1.113 29.874 28.738 0.038 0.000 1.227 144 Q HN 0.235 nan 8.270 nan 0.000 0.457 145 P HA 0.225 nan 4.420 nan 0.000 0.276 145 P C -2.565 174.757 177.300 0.036 0.000 1.261 145 P CA -1.506 61.614 63.100 0.033 0.000 0.800 145 P CB -0.255 31.458 31.700 0.021 0.000 1.066 146 P HA 0.124 nan 4.420 nan 0.000 0.272 146 P C -0.380 176.944 177.300 0.040 0.000 1.240 146 P CA -0.048 63.078 63.100 0.044 0.000 0.791 146 P CB -0.002 31.723 31.700 0.043 0.000 0.978 147 A N 1.080 123.929 122.820 0.048 0.000 2.540 147 A HA 0.462 4.783 4.320 0.002 0.000 0.239 147 A C 0.322 177.928 177.584 0.036 0.000 1.061 147 A CA 1.045 53.109 52.037 0.045 0.000 0.758 147 A CB -0.882 18.153 19.000 0.057 0.000 0.991 147 A HN 0.652 nan 8.150 nan 0.000 0.502 152 E N 2.688 122.910 120.200 0.036 0.000 2.923 152 E HA 0.380 4.731 4.350 0.002 0.000 0.266 152 E C -2.669 173.962 176.600 0.053 0.000 1.157 152 E CA -1.356 55.075 56.400 0.051 0.000 0.795 152 E CB 0.588 30.319 29.700 0.052 0.000 1.454 152 E HN 0.367 nan 8.360 nan 0.000 0.386 153 P HA 0.107 nan 4.420 nan 0.000 0.271 153 P C -0.119 177.176 177.300 -0.008 0.000 1.216 153 P CA 0.045 63.154 63.100 0.015 0.000 0.776 153 P CB 1.345 33.049 31.700 0.007 0.000 0.881 154 E N 0.546 120.719 120.200 -0.045 0.000 2.318 154 E HA -0.061 4.290 4.350 0.002 0.000 0.193 154 E C -0.090 176.181 176.600 -0.548 0.000 0.998 154 E CA 0.667 56.983 56.400 -0.140 0.000 0.859 154 E CB -0.036 29.568 29.700 -0.159 0.000 0.812 154 E HN 0.642 nan 8.360 nan 0.000 0.492 155 H N 0.335 119.294 119.070 -0.184 0.000 2.386 155 H HA 0.178 4.735 4.556 0.002 0.000 0.232 155 H C -2.453 172.877 175.328 0.003 0.000 1.416 155 H CA -1.911 53.974 56.048 -0.270 0.000 1.285 155 H CB 0.412 29.820 29.762 -0.589 0.000 1.625 155 H HN 0.070 nan 8.280 nan 0.000 0.521 156 P HA 0.110 nan 4.420 nan 0.000 0.275 156 P C 0.079 177.521 177.300 0.236 0.000 1.228 156 P CA -0.315 62.840 63.100 0.093 0.000 0.786 156 P CB 1.075 32.773 31.700 -0.003 0.000 0.927 157 A N 5.014 127.949 122.820 0.192 0.000 2.520 157 A HA 0.313 4.634 4.320 0.002 0.000 0.245 157 A C -1.928 175.777 177.584 0.203 0.000 1.072 157 A CA -1.008 51.157 52.037 0.213 0.000 0.761 157 A CB -1.436 17.655 19.000 0.151 0.000 1.004 157 A HN 0.413 nan 8.150 nan 0.000 0.499 158 P HA 0.209 nan 4.420 nan 0.000 0.265 158 P C -0.285 177.226 177.300 0.351 0.000 1.193 158 P CA 0.433 63.694 63.100 0.270 0.000 0.765 158 P CB 0.612 32.523 31.700 0.352 0.000 0.823 159 T N 3.020 117.733 114.554 0.265 0.000 2.909 159 T HA 0.584 4.936 4.350 0.002 0.000 0.299 159 T C -0.399 174.426 174.700 0.207 0.000 1.073 159 T CA -0.491 61.743 62.100 0.223 0.000 0.999 159 T CB 0.908 69.846 68.868 0.117 0.000 1.098 159 T HN 0.149 nan 8.240 nan 0.000 0.477 160 L N 1.531 122.881 121.223 0.211 0.000 2.342 160 L HA 0.582 4.923 4.340 0.002 0.000 0.271 160 L C 0.188 177.109 176.870 0.085 0.000 1.008 160 L CA -0.902 54.031 54.840 0.154 0.000 0.818 160 L CB 2.207 44.397 42.059 0.218 0.000 1.296 160 L HN 0.555 nan 8.230 nan 0.000 0.427 161 T N 3.489 118.078 114.554 0.058 0.000 2.845 161 T HA 0.540 4.892 4.350 0.002 0.000 0.288 161 T C -0.230 174.491 174.700 0.035 0.000 0.980 161 T CA -0.274 61.848 62.100 0.037 0.000 1.071 161 T CB 0.587 69.472 68.868 0.028 0.000 0.941 161 T HN 0.245 nan 8.240 nan 0.000 0.487 162 L N 2.873 124.112 121.223 0.026 0.000 2.305 162 L HA 0.628 4.970 4.340 0.002 0.000 0.284 162 L C 0.661 177.542 176.870 0.018 0.000 1.013 162 L CA -1.160 53.695 54.840 0.025 0.000 0.819 162 L CB 1.315 43.387 42.059 0.022 0.000 1.227 162 L HN 0.659 nan 8.230 nan 0.000 0.417 163 A N 2.834 125.665 122.820 0.018 0.000 2.425 163 A HA 0.431 4.752 4.320 0.002 0.000 0.242 163 A C 0.577 178.170 177.584 0.014 0.000 1.077 163 A CA -0.094 51.952 52.037 0.014 0.000 0.781 163 A CB 0.155 19.163 19.000 0.014 0.000 1.020 163 A HN 0.720 nan 8.150 nan 0.000 0.494 164 T N 0.000 114.561 114.554 0.011 0.000 3.816 164 T HA 0.000 4.351 4.350 0.002 0.000 0.228 164 T CA 0.000 62.106 62.100 0.010 0.000 1.349 164 T CB 0.000 68.873 68.868 0.008 0.000 0.612 164 T HN 0.000 nan 8.240 nan 0.000 0.658