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 2rtn_1_B DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK VKP 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.579 177.584 -0.009 0.000 1.274 13 A CA 0.000 52.115 52.037 0.130 0.000 0.836 13 A CB 0.000 19.060 19.000 0.100 0.000 0.831 14 E N 2.915 123.125 120.200 0.016 0.000 2.058 14 E HA -0.377 nan 4.350 nan 0.000 0.194 14 E C 1.484 177.964 176.600 -0.199 0.000 0.997 14 E CA 2.630 58.936 56.400 -0.157 0.000 0.801 14 E CB -0.495 29.223 29.700 0.030 0.000 0.746 14 E HN 0.752 9.192 8.360 0.133 0.000 0.450 15 A N 1.569 124.334 122.820 -0.092 0.000 1.852 15 A HA -0.257 nan 4.320 nan 0.000 0.217 15 A C 2.481 180.008 177.584 -0.095 0.000 1.215 15 A CA 2.603 54.594 52.037 -0.077 0.000 0.641 15 A CB -1.188 17.796 19.000 -0.027 0.000 0.838 15 A HN 0.153 8.279 8.150 -0.040 0.000 0.450 16 G N -2.421 106.343 108.800 -0.060 0.000 2.469 16 G HA2 -0.256 nan 3.960 nan 0.000 0.220 16 G HA3 -0.256 nan 3.960 nan 0.000 0.220 16 G C 1.545 176.385 174.900 -0.101 0.000 1.136 16 G CA 1.735 46.836 45.100 0.003 0.000 0.759 16 G HN 0.381 8.656 8.290 -0.025 0.000 0.562 17 I N -0.096 120.229 120.570 -0.408 0.000 2.286 17 I HA -0.287 nan 4.170 nan 0.000 0.245 17 I C -0.143 175.912 176.117 -0.102 0.000 1.104 17 I CA 2.347 63.392 61.300 -0.426 0.000 1.397 17 I CB 0.052 37.591 38.000 -0.768 0.000 1.072 17 I HN -0.728 7.192 8.210 -0.434 0.029 0.417 18 T N 2.299 116.736 114.554 -0.195 0.000 2.831 18 T HA -0.186 nan 4.350 nan 0.000 0.291 18 T C -0.816 173.811 174.700 -0.123 0.000 0.981 18 T CA 2.582 64.579 62.100 -0.172 0.000 1.174 18 T CB -0.853 67.917 68.868 -0.162 0.000 0.929 18 T HN -0.531 7.472 8.240 -0.226 0.101 0.532 19 G N 5.953 114.665 108.800 -0.146 0.000 2.343 19 G HA2 -0.037 nan 3.960 nan 0.000 0.289 19 G HA3 -0.037 nan 3.960 nan 0.000 0.289 19 G C -2.514 172.237 174.900 -0.248 0.000 1.295 19 G CA 0.564 45.533 45.100 -0.218 0.000 0.869 19 G HN -0.356 7.824 8.290 -0.184 0.000 0.522 20 T N 2.288 116.658 114.554 -0.307 0.000 2.799 20 T HA 0.723 nan 4.350 nan 0.000 0.286 20 T C -1.202 173.296 174.700 -0.337 0.000 0.973 20 T CA 0.618 62.595 62.100 -0.206 0.000 1.035 20 T CB 0.707 69.509 68.868 -0.109 0.000 0.932 20 T HN 0.252 8.182 8.240 -0.325 0.114 0.469 21 W N 4.825 126.042 121.300 -0.138 0.000 2.844 21 W HA 0.712 nan 4.660 nan 0.000 0.340 21 W C -1.733 174.860 176.519 0.122 0.000 1.093 21 W CA -1.454 55.839 57.345 -0.088 0.000 1.212 21 W CB 3.761 33.301 29.460 0.134 0.000 1.422 21 W HN 0.827 9.102 8.180 0.158 0.000 0.515 22 Y N -3.218 117.403 120.300 0.535 0.000 2.553 22 Y HA 0.661 nan 4.550 nan 0.000 0.347 22 Y C -2.477 173.671 175.900 0.414 0.000 1.019 22 Y CA -2.884 55.459 58.100 0.405 0.000 1.032 22 Y CB 1.908 40.486 38.460 0.198 0.000 1.284 22 Y HN 0.757 8.821 8.280 -0.360 0.000 0.466 23 N N 0.320 119.278 118.700 0.430 0.000 2.592 23 N HA 0.489 nan 4.740 nan 0.000 0.292 23 N C 1.776 177.369 175.510 0.139 0.000 1.260 23 N CA -2.334 50.751 53.050 0.059 0.000 0.910 23 N CB 1.704 39.937 38.487 -0.423 0.000 1.257 23 N HN -0.311 8.323 8.380 0.422 0.000 0.569 24 Q N -0.935 118.897 119.800 0.052 0.000 2.234 24 Q HA -0.217 nan 4.340 nan 0.000 0.206 24 Q C 0.522 176.565 176.000 0.071 0.000 0.980 24 Q CA 2.582 58.429 55.803 0.074 0.000 0.869 24 Q CB -0.728 28.041 28.738 0.053 0.000 0.912 24 Q HN 0.117 8.373 8.270 -0.023 0.000 0.436 25 L N -4.338 116.932 121.223 0.078 0.000 2.492 25 L HA -0.065 nan 4.340 nan 0.000 0.223 25 L C 0.798 177.722 176.870 0.091 0.000 1.132 25 L CA -0.164 54.726 54.840 0.083 0.000 0.850 25 L CB 0.606 42.725 42.059 0.101 0.000 0.966 25 L HN -0.554 7.907 8.230 0.073 -0.187 0.454 26 G N -1.495 107.374 108.800 0.114 0.000 2.134 26 G HA2 -0.215 nan 3.960 nan 0.000 0.209 26 G HA3 -0.215 nan 3.960 nan 0.000 0.209 26 G C -0.592 174.385 174.900 0.129 0.000 0.993 26 G CA 0.114 45.274 45.100 0.101 0.000 0.669 26 G HN 0.037 8.323 8.290 0.135 0.086 0.519 27 S N 1.194 117.003 115.700 0.181 0.000 2.646 27 S HA 0.550 nan 4.470 nan 0.000 0.276 27 S C -0.869 173.801 174.600 0.117 0.000 1.222 27 S CA -0.464 57.826 58.200 0.150 0.000 1.014 27 S CB 1.484 64.838 63.200 0.255 0.000 0.991 27 S HN -0.577 8.123 8.310 0.212 -0.263 0.533 28 T N 3.562 118.084 114.554 -0.054 0.000 2.859 28 T HA 0.685 nan 4.350 nan 0.000 0.281 28 T C -2.028 172.508 174.700 -0.275 0.000 1.005 28 T CA -0.469 61.611 62.100 -0.034 0.000 1.025 28 T CB 1.725 70.594 68.868 0.003 0.000 0.977 28 T HN 0.641 8.712 8.240 -0.109 0.104 0.458 29 F N 5.781 125.544 119.950 -0.312 0.000 2.562 29 F HA 0.814 nan 4.527 nan 0.000 0.319 29 F C -2.990 172.694 175.800 -0.193 0.000 1.154 29 F CA -2.210 55.544 58.000 -0.410 0.000 0.931 29 F CB 3.005 41.657 39.000 -0.579 0.000 1.198 29 F HN 0.484 8.854 8.300 0.116 0.000 0.444 30 I N 7.715 128.059 120.570 -0.378 0.000 2.389 30 I HA 0.677 nan 4.170 nan 0.000 0.288 30 I C -2.602 173.215 176.117 -0.501 0.000 0.999 30 I CA -1.290 59.805 61.300 -0.342 0.000 1.129 30 I CB 1.127 39.018 38.000 -0.182 0.000 1.288 30 I HN 0.821 8.856 8.210 -0.291 0.000 0.444 31 V N 7.784 127.348 119.914 -0.584 0.000 3.078 31 V HA 0.682 nan 4.120 nan 0.000 0.311 31 V C -2.286 173.587 176.094 -0.368 0.000 1.138 31 V CA -1.838 60.112 62.300 -0.584 0.000 1.007 31 V CB 4.827 36.011 31.823 -1.065 0.000 1.045 31 V HN 0.133 8.027 8.190 -0.494 0.000 0.432 32 T N 7.348 121.734 114.554 -0.280 0.000 2.879 32 T HA 0.551 nan 4.350 nan 0.000 0.290 32 T C -2.262 172.329 174.700 -0.181 0.000 0.993 32 T CA -0.677 61.305 62.100 -0.198 0.000 0.975 32 T CB 2.611 71.399 68.868 -0.133 0.000 0.981 32 T HN 0.502 8.580 8.240 -0.269 0.000 0.439 33 A N 6.985 129.686 122.820 -0.197 0.000 2.252 33 A HA 0.684 nan 4.320 nan 0.000 0.309 33 A C -0.690 176.889 177.584 -0.008 0.000 1.285 33 A CA -1.710 50.223 52.037 -0.173 0.000 0.900 33 A CB 0.893 19.608 19.000 -0.475 0.000 1.157 33 A HN 0.482 8.511 8.150 -0.202 0.000 0.536 34 G N 1.555 110.416 108.800 0.101 0.000 2.476 34 G HA2 0.127 nan 3.960 nan 0.000 0.269 34 G HA3 0.127 nan 3.960 nan 0.000 0.269 34 G C 0.253 175.248 174.900 0.158 0.000 1.195 34 G CA -1.153 44.003 45.100 0.093 0.000 0.843 34 G HN 0.365 8.616 8.290 0.119 0.110 0.545 35 A N 2.842 125.717 122.820 0.091 0.000 1.986 35 A HA -0.288 nan 4.320 nan 0.000 0.220 35 A C 1.000 178.599 177.584 0.024 0.000 1.171 35 A CA 2.758 54.841 52.037 0.077 0.000 0.640 35 A CB -0.535 18.488 19.000 0.039 0.000 0.811 35 A HN 0.607 8.792 8.150 0.057 0.000 0.451 36 D N -6.386 114.016 120.400 0.003 0.000 2.363 36 D HA -0.116 nan 4.640 nan 0.000 0.226 36 D C 0.700 176.927 176.300 -0.120 0.000 1.020 36 D CA -0.345 53.629 54.000 -0.044 0.000 0.892 36 D CB -0.791 39.996 40.800 -0.022 0.000 0.900 36 D HN -0.149 8.211 8.370 0.023 0.023 0.531 37 G N -1.411 107.265 108.800 -0.205 0.000 2.144 37 G HA2 -0.421 nan 3.960 nan 0.000 0.218 37 G HA3 -0.421 nan 3.960 nan 0.000 0.218 37 G C -1.700 173.129 174.900 -0.118 0.000 0.988 37 G CA -0.088 44.685 45.100 -0.545 0.000 0.659 37 G HN 0.093 8.250 8.290 -0.085 0.082 0.522 38 A N -0.724 122.152 122.820 0.092 0.000 2.293 38 A HA 0.847 nan 4.320 nan 0.000 0.302 38 A C -1.762 175.932 177.584 0.184 0.000 1.119 38 A CA -1.338 50.772 52.037 0.122 0.000 0.823 38 A CB 1.730 20.765 19.000 0.059 0.000 1.097 38 A HN -0.664 7.665 8.150 0.104 -0.117 0.491 39 L N 0.007 121.298 121.223 0.113 0.000 2.409 39 L HA 0.677 nan 4.340 nan 0.000 0.272 39 L C -1.165 175.691 176.870 -0.023 0.000 0.980 39 L CA -0.934 53.916 54.840 0.017 0.000 0.826 39 L CB 2.681 44.746 42.059 0.011 0.000 1.268 39 L HN 0.095 8.387 8.230 0.104 0.000 0.407 40 T N -0.810 113.694 114.554 -0.083 0.000 2.903 40 T HA 0.803 nan 4.350 nan 0.000 0.299 40 T C -1.387 173.228 174.700 -0.140 0.000 1.093 40 T CA -2.194 59.861 62.100 -0.075 0.000 1.002 40 T CB 3.581 72.420 68.868 -0.047 0.000 1.127 40 T HN 0.426 8.596 8.240 -0.116 0.000 0.488 41 G N 0.028 108.758 108.800 -0.116 0.000 2.325 41 G HA2 0.447 nan 3.960 nan 0.000 0.295 41 G HA3 0.447 nan 3.960 nan 0.000 0.295 41 G C -2.811 172.050 174.900 -0.064 0.000 1.274 41 G CA 1.040 46.053 45.100 -0.146 0.000 0.857 41 G HN -0.242 8.007 8.290 -0.068 0.000 0.499 42 T N -2.875 111.646 114.554 -0.057 0.000 2.876 42 T HA 0.812 nan 4.350 nan 0.000 0.289 42 T C -2.416 172.346 174.700 0.103 0.000 1.014 42 T CA -2.184 59.943 62.100 0.045 0.000 0.986 42 T CB 3.085 71.972 68.868 0.030 0.000 1.021 42 T HN 0.103 8.269 8.240 -0.124 0.000 0.458 43 Y N 2.153 122.521 120.300 0.114 0.000 2.429 43 Y HA 0.557 nan 4.550 nan 0.000 0.342 43 Y C -2.757 173.336 175.900 0.320 0.000 1.004 43 Y CA -1.997 56.218 58.100 0.192 0.000 1.075 43 Y CB 4.066 42.622 38.460 0.159 0.000 1.214 43 Y HN 0.583 9.060 8.280 0.328 0.000 0.455 44 E N 6.333 126.604 120.200 0.119 0.000 2.216 44 E HA 0.400 nan 4.350 nan 0.000 0.260 44 E C -2.418 174.339 176.600 0.262 0.000 0.880 44 E CA -1.475 55.084 56.400 0.266 0.000 0.765 44 E CB 3.402 33.173 29.700 0.118 0.000 1.174 44 E HN 0.762 8.881 8.360 -0.401 0.000 0.417 45 S N 7.131 123.119 115.700 0.481 0.000 2.462 45 S HA 0.263 nan 4.470 nan 0.000 0.294 45 S C -0.151 174.567 174.600 0.197 0.000 1.144 45 S CA -2.288 56.155 58.200 0.406 0.000 1.088 45 S CB 1.202 64.584 63.200 0.303 0.000 1.009 45 S HN 0.676 9.310 8.310 0.540 0.000 0.484 46 A N 6.899 129.810 122.820 0.151 0.000 2.167 46 A HA 0.131 nan 4.320 nan 0.000 0.214 46 A C -0.092 177.517 177.584 0.041 0.000 1.151 46 A CA 1.025 53.115 52.037 0.088 0.000 0.735 46 A CB 0.604 19.654 19.000 0.083 0.000 0.802 46 A HN 0.107 8.371 8.150 0.191 0.000 0.467 47 V N -7.030 112.885 119.914 0.003 0.000 3.159 47 V HA 0.394 nan 4.120 nan 0.000 0.308 47 V C -0.868 175.127 176.094 -0.165 0.000 1.190 47 V CA -1.712 60.554 62.300 -0.057 0.000 1.037 47 V CB 2.532 34.325 31.823 -0.049 0.000 1.060 47 V HN -0.734 7.398 8.190 0.012 0.065 0.437 48 G N 0.286 108.986 108.800 -0.168 0.000 2.660 48 G HA2 -0.383 nan 3.960 nan 0.000 0.247 48 G HA3 -0.383 nan 3.960 nan 0.000 0.247 48 G C -1.542 173.238 174.900 -0.199 0.000 1.328 48 G CA -0.505 44.448 45.100 -0.246 0.000 0.884 48 G HN -0.011 8.213 8.290 -0.109 0.000 0.531 49 N N 2.600 121.170 118.700 -0.216 0.000 2.895 49 N HA -0.033 nan 4.740 nan 0.000 0.277 49 N C -1.552 173.908 175.510 -0.084 0.000 1.185 49 N CA -0.710 52.281 53.050 -0.099 0.000 1.106 49 N CB -1.360 37.090 38.487 -0.063 0.000 1.422 49 N HN 0.076 8.294 8.380 -0.270 0.000 0.521 50 A N 4.651 127.462 122.820 -0.016 0.000 2.459 50 A HA 0.177 nan 4.320 nan 0.000 0.296 50 A C -2.243 175.529 177.584 0.313 0.000 1.039 50 A CA -0.228 51.908 52.037 0.165 0.000 0.698 50 A CB 2.355 21.297 19.000 -0.097 0.000 1.261 50 A HN -0.438 7.675 8.150 -0.016 0.027 0.405 51 E N 3.698 124.192 120.200 0.490 0.000 2.274 51 E HA 0.231 nan 4.350 nan 0.000 0.269 51 E C -1.137 175.584 176.600 0.202 0.000 0.891 51 E CA -0.384 56.180 56.400 0.273 0.000 0.784 51 E CB 1.957 31.749 29.700 0.153 0.000 1.225 51 E HN 0.462 9.289 8.360 0.777 0.000 0.412 52 S N 1.499 117.291 115.700 0.153 0.000 3.784 52 S HA -0.383 nan 4.470 nan 0.000 0.636 52 S C -1.080 173.604 174.600 0.140 0.000 2.075 52 S CA 1.137 59.373 58.200 0.059 0.000 2.280 52 S CB 0.349 63.496 63.200 -0.088 0.000 0.330 52 S HN 0.282 8.706 8.310 0.190 0.000 1.762 53 R N -0.586 119.943 120.500 0.049 0.000 2.543 53 R HA 0.322 nan 4.340 nan 0.000 0.268 53 R C -0.691 175.569 176.300 -0.068 0.000 1.067 53 R CA 0.033 56.215 56.100 0.137 0.000 1.142 53 R CB 0.925 31.279 30.300 0.090 0.000 1.110 53 R HN -0.157 8.117 8.270 0.007 0.000 0.549 54 Y N -3.287 117.103 120.300 0.151 0.000 2.553 54 Y HA 0.201 nan 4.550 nan 0.000 0.347 54 Y C -0.556 175.363 175.900 0.031 0.000 1.019 54 Y CA -1.426 56.721 58.100 0.078 0.000 1.032 54 Y CB 3.419 41.890 38.460 0.018 0.000 1.284 54 Y HN 0.082 8.645 8.280 0.472 0.000 0.466 55 V N 1.783 121.776 119.914 0.132 0.000 2.715 55 V HA 0.307 nan 4.120 nan 0.000 0.299 55 V C -0.999 175.129 176.094 0.055 0.000 1.054 55 V CA 1.295 63.634 62.300 0.064 0.000 1.077 55 V CB -0.621 31.221 31.823 0.031 0.000 0.972 55 V HN 0.730 8.999 8.190 0.130 0.000 0.484 56 L N 2.835 124.085 121.223 0.045 0.000 2.370 56 L HA 0.937 nan 4.340 nan 0.000 0.266 56 L C -1.787 175.111 176.870 0.046 0.000 1.002 56 L CA -1.510 53.369 54.840 0.066 0.000 0.818 56 L CB 3.315 45.414 42.059 0.066 0.000 1.325 56 L HN 0.274 8.442 8.230 0.024 0.077 0.418 57 T N 2.340 116.953 114.554 0.098 0.000 2.993 57 T HA 0.696 nan 4.350 nan 0.000 0.312 57 T C -1.776 173.023 174.700 0.165 0.000 1.115 57 T CA -0.660 61.493 62.100 0.088 0.000 1.027 57 T CB 2.997 71.901 68.868 0.061 0.000 1.116 57 T HN -0.019 8.313 8.240 0.153 0.000 0.464 58 G N 4.060 112.955 108.800 0.159 0.000 2.554 58 G HA2 0.741 nan 3.960 nan 0.000 0.306 58 G HA3 0.741 nan 3.960 nan 0.000 0.306 58 G C -3.107 171.899 174.900 0.176 0.000 1.320 58 G CA 0.578 45.809 45.100 0.219 0.000 0.800 58 G HN 0.194 8.551 8.290 0.111 0.000 0.481 59 R N -3.063 117.557 120.500 0.201 0.000 2.808 59 R HA 0.996 nan 4.340 nan 0.000 0.272 59 R C -1.988 174.464 176.300 0.253 0.000 0.995 59 R CA -2.295 53.907 56.100 0.170 0.000 0.917 59 R CB 4.927 35.273 30.300 0.077 0.000 1.217 59 R HN 0.294 8.707 8.270 0.238 0.000 0.471 60 Y N -2.783 117.549 120.300 0.054 0.000 2.553 60 Y HA 0.615 nan 4.550 nan 0.000 0.347 60 Y C -1.798 174.131 175.900 0.048 0.000 1.019 60 Y CA -2.685 55.451 58.100 0.060 0.000 1.032 60 Y CB 2.323 40.804 38.460 0.036 0.000 1.284 60 Y HN 0.327 8.590 8.280 -0.028 0.000 0.466 61 D N 1.592 122.022 120.400 0.049 0.000 2.411 61 D HA 0.117 nan 4.640 nan 0.000 0.225 61 D C -0.191 176.100 176.300 -0.015 0.000 1.156 61 D CA -1.343 52.629 54.000 -0.048 0.000 0.874 61 D CB 0.254 41.075 40.800 0.035 0.000 1.034 61 D HN 0.158 8.651 8.370 0.205 0.000 0.502 62 S N 6.061 121.657 115.700 -0.174 0.000 3.232 62 S HA -0.164 nan 4.470 nan 0.000 0.298 62 S C -0.694 173.923 174.600 0.029 0.000 1.159 62 S CA 0.131 58.320 58.200 -0.019 0.000 1.240 62 S CB -0.551 62.590 63.200 -0.098 0.000 1.584 62 S HN 0.126 8.217 8.310 -0.365 0.000 0.558 63 A N 6.335 129.203 122.820 0.079 0.000 2.450 63 A HA 0.155 nan 4.320 nan 0.000 0.255 63 A C -1.725 175.899 177.584 0.066 0.000 1.096 63 A CA -2.328 49.749 52.037 0.066 0.000 0.778 63 A CB -0.250 18.801 19.000 0.084 0.000 1.031 63 A HN -0.195 8.006 8.150 0.127 0.026 0.494 64 P HA -0.119 nan 4.420 nan 0.000 0.260 64 P C -1.618 175.709 177.300 0.046 0.000 1.207 64 P CA 0.312 63.438 63.100 0.043 0.000 0.780 64 P CB -0.425 31.294 31.700 0.031 0.000 0.789 65 A N 5.896 128.748 122.820 0.052 0.000 2.651 65 A HA 0.299 nan 4.320 nan 0.000 0.290 65 A C 0.097 177.707 177.584 0.043 0.000 1.185 65 A CA 0.297 52.364 52.037 0.049 0.000 0.746 65 A CB 1.516 20.554 19.000 0.063 0.000 1.213 65 A HN 0.124 8.308 8.150 0.057 0.000 0.429 66 T N -2.014 112.561 114.554 0.034 0.000 3.122 66 T HA 0.144 nan 4.350 nan 0.000 0.250 66 T C -0.276 174.439 174.700 0.025 0.000 1.067 66 T CA 0.906 63.024 62.100 0.029 0.000 0.966 66 T CB -0.554 68.329 68.868 0.025 0.000 1.002 66 T HN 0.409 8.668 8.240 0.031 0.000 0.542 67 D N 0.088 120.503 120.400 0.025 0.000 2.349 67 D HA 0.014 nan 4.640 nan 0.000 0.214 67 D C 0.788 177.100 176.300 0.019 0.000 1.063 67 D CA -0.161 53.852 54.000 0.021 0.000 0.847 67 D CB -0.805 40.007 40.800 0.020 0.000 0.933 67 D HN 0.066 8.359 8.370 0.030 0.094 0.513 68 G N 0.067 108.879 108.800 0.020 0.000 2.176 68 G HA2 -0.415 nan 3.960 nan 0.000 0.252 68 G HA3 -0.415 nan 3.960 nan 0.000 0.252 68 G C -0.327 174.579 174.900 0.010 0.000 1.024 68 G CA 0.345 45.453 45.100 0.013 0.000 0.755 68 G HN 0.268 8.573 8.290 0.025 0.000 0.507 69 S N 0.556 116.268 115.700 0.020 0.000 2.616 69 S HA 0.098 nan 4.470 nan 0.000 0.277 69 S C -0.007 174.609 174.600 0.027 0.000 1.234 69 S CA -0.413 57.801 58.200 0.025 0.000 1.028 69 S CB 1.454 64.674 63.200 0.035 0.000 0.988 69 S HN -0.374 7.937 8.310 0.027 0.015 0.522 70 G N 0.144 108.961 108.800 0.028 0.000 2.572 70 G HA2 0.095 nan 3.960 nan 0.000 0.261 70 G HA3 0.095 nan 3.960 nan 0.000 0.261 70 G C -0.997 173.961 174.900 0.097 0.000 1.197 70 G CA -0.456 44.663 45.100 0.033 0.000 0.870 70 G HN 0.016 8.322 8.290 0.027 0.000 0.548 71 T N 3.453 118.109 114.554 0.170 0.000 2.780 71 T HA 0.082 nan 4.350 nan 0.000 0.294 71 T C -0.451 174.379 174.700 0.216 0.000 0.949 71 T CA 0.533 62.773 62.100 0.234 0.000 1.074 71 T CB 0.945 70.041 68.868 0.379 0.000 0.910 71 T HN 0.145 8.489 8.240 0.174 0.000 0.501 72 A N 7.327 130.252 122.820 0.175 0.000 2.363 72 A HA 0.852 nan 4.320 nan 0.000 0.270 72 A C -1.813 175.890 177.584 0.198 0.000 1.121 72 A CA -0.377 51.754 52.037 0.157 0.000 0.800 72 A CB 0.598 19.664 19.000 0.110 0.000 1.052 72 A HN 0.555 8.800 8.150 0.158 0.000 0.493 73 L N -2.970 118.379 121.223 0.209 0.000 2.502 73 L HA 1.101 nan 4.340 nan 0.000 0.253 73 L C -1.372 175.640 176.870 0.236 0.000 1.070 73 L CA -1.727 53.267 54.840 0.257 0.000 0.871 73 L CB 2.877 45.120 42.059 0.308 0.000 1.487 73 L HN 0.568 8.910 8.230 0.186 0.000 0.408 74 G N -3.208 105.765 108.800 0.288 0.000 2.703 74 G HA2 0.700 nan 3.960 nan 0.000 0.294 74 G HA3 0.700 nan 3.960 nan 0.000 0.294 74 G C -3.462 171.666 174.900 0.380 0.000 1.451 74 G CA 0.853 46.081 45.100 0.214 0.000 0.869 74 G HN 0.009 8.494 8.290 0.326 0.000 0.516 75 W N -2.318 119.062 121.300 0.133 0.000 3.137 75 W HA 0.762 nan 4.660 nan 0.000 0.324 75 W C -2.467 174.150 176.519 0.164 0.000 1.253 75 W CA -1.781 55.631 57.345 0.111 0.000 1.183 75 W CB 1.554 31.051 29.460 0.062 0.000 1.424 75 W HN 0.129 8.270 8.180 -0.066 0.000 0.566 76 T N 1.408 116.143 114.554 0.302 0.000 2.885 76 T HA 0.718 nan 4.350 nan 0.000 0.285 76 T C -1.762 173.021 174.700 0.139 0.000 1.019 76 T CA -0.694 61.495 62.100 0.148 0.000 1.010 76 T CB 2.086 70.987 68.868 0.055 0.000 1.022 76 T HN 0.631 9.059 8.240 0.313 0.000 0.466 77 V N 3.045 122.927 119.914 -0.053 0.000 2.482 77 V HA 0.555 nan 4.120 nan 0.000 0.295 77 V C -1.897 173.842 176.094 -0.592 0.000 1.026 77 V CA -0.701 61.391 62.300 -0.347 0.000 0.856 77 V CB 2.631 34.053 31.823 -0.667 0.000 1.001 77 V HN 0.208 8.339 8.190 -0.098 0.000 0.424 78 A N 5.734 128.320 122.820 -0.389 0.000 2.301 78 A HA 0.533 nan 4.320 nan 0.000 0.298 78 A C -0.284 177.103 177.584 -0.328 0.000 1.185 78 A CA -1.802 50.077 52.037 -0.263 0.000 0.830 78 A CB 1.342 20.294 19.000 -0.079 0.000 1.112 78 A HN 0.529 8.521 8.150 -0.264 0.000 0.508 79 W N 4.917 126.203 121.300 -0.022 0.000 1.518 79 W HA -0.051 nan 4.660 nan 0.000 0.426 79 W C -1.436 175.202 176.519 0.198 0.000 0.675 79 W CA -1.210 56.092 57.345 -0.072 0.000 1.936 79 W CB -0.546 28.786 29.460 -0.214 0.000 1.749 79 W HN 0.647 8.865 8.180 0.064 0.000 0.247 80 K N 1.557 122.209 120.400 0.419 0.000 2.535 80 K HA 0.542 nan 4.320 nan 0.000 0.250 80 K C -2.170 174.559 176.600 0.215 0.000 0.948 80 K CA -0.674 55.785 56.287 0.286 0.000 0.796 80 K CB 2.713 35.269 32.500 0.092 0.000 1.216 80 K HN -0.296 8.107 8.250 0.356 0.061 0.432 81 N N 5.420 124.174 118.700 0.091 0.000 3.387 81 N HA 0.250 nan 4.740 nan 0.000 0.322 81 N C -0.825 174.597 175.510 -0.146 0.000 1.588 81 N CA -1.359 51.629 53.050 -0.102 0.000 0.778 81 N CB 1.103 39.368 38.487 -0.370 0.000 1.883 81 N HN 0.886 9.346 8.380 0.134 0.000 0.628 82 N N -1.722 116.792 118.700 -0.311 0.000 2.515 82 N HA 0.021 nan 4.740 nan 0.000 0.185 82 N C 0.045 175.146 175.510 -0.681 0.000 1.109 82 N CA 2.392 55.142 53.050 -0.500 0.000 0.903 82 N CB 0.037 38.130 38.487 -0.656 0.000 0.969 82 N HN 0.104 8.301 8.380 -0.304 0.000 0.450 83 Y N -2.301 117.978 120.300 -0.035 0.000 2.559 83 Y HA 0.089 nan 4.550 nan 0.000 0.279 83 Y C -0.169 175.754 175.900 0.038 0.000 1.117 83 Y CA 1.273 59.372 58.100 -0.002 0.000 1.263 83 Y CB 1.708 40.163 38.460 -0.008 0.000 1.230 83 Y HN -0.347 8.066 8.280 -0.203 -0.255 0.528 84 R N -2.842 117.775 120.500 0.194 0.000 2.808 84 R HA 0.276 nan 4.340 nan 0.000 0.272 84 R C -2.513 173.912 176.300 0.209 0.000 0.995 84 R CA -1.269 54.958 56.100 0.211 0.000 0.917 84 R CB 4.297 34.770 30.300 0.288 0.000 1.217 84 R HN 0.081 8.799 8.270 0.154 -0.355 0.471 85 N N 0.670 119.468 118.700 0.162 0.000 2.577 85 N HA 0.330 nan 4.740 nan 0.000 0.275 85 N C -0.461 175.140 175.510 0.153 0.000 1.091 85 N CA -0.243 52.859 53.050 0.087 0.000 0.843 85 N CB 1.227 39.659 38.487 -0.091 0.000 1.295 85 N HN 0.411 8.886 8.380 0.158 0.000 0.530 86 A N 4.086 127.037 122.820 0.217 0.000 2.178 86 A HA 0.027 nan 4.320 nan 0.000 0.211 86 A C 0.118 177.888 177.584 0.309 0.000 1.157 86 A CA 0.457 52.633 52.037 0.232 0.000 0.780 86 A CB 0.307 19.400 19.000 0.156 0.000 0.828 86 A HN 0.784 9.089 8.150 0.258 0.000 0.476 87 H N -3.582 115.556 119.070 0.113 0.000 2.839 87 H HA -0.443 nan 4.556 nan 0.000 0.298 87 H C -1.786 173.587 175.328 0.076 0.000 1.224 87 H CA 1.000 57.094 56.048 0.078 0.000 1.144 87 H CB -3.069 26.718 29.762 0.043 0.000 1.372 87 H HN -0.088 8.406 8.280 0.094 -0.158 0.408 88 S N -4.996 110.838 115.700 0.223 0.000 2.651 88 S HA 0.968 nan 4.470 nan 0.000 0.279 88 S C -2.538 172.213 174.600 0.253 0.000 1.148 88 S CA -1.889 56.428 58.200 0.195 0.000 0.837 88 S CB 4.335 67.619 63.200 0.140 0.000 1.138 88 S HN -0.493 7.973 8.310 0.260 0.000 0.478 89 A N -1.351 121.564 122.820 0.159 0.000 2.455 89 A HA 0.727 nan 4.320 nan 0.000 0.300 89 A C -2.337 175.253 177.584 0.010 0.000 1.040 89 A CA -0.528 51.531 52.037 0.036 0.000 0.697 89 A CB 3.283 22.270 19.000 -0.022 0.000 1.265 89 A HN 0.136 8.351 8.150 0.110 0.000 0.407 90 T N 4.510 119.019 114.554 -0.076 0.000 2.823 90 T HA 0.746 nan 4.350 nan 0.000 0.279 90 T C -0.993 173.486 174.700 -0.368 0.000 0.998 90 T CA -1.085 60.839 62.100 -0.293 0.000 0.994 90 T CB 1.865 70.397 68.868 -0.560 0.000 0.960 90 T HN 0.307 8.441 8.240 -0.177 0.000 0.448 91 T N 1.036 115.372 114.554 -0.362 0.000 2.829 91 T HA 0.744 nan 4.350 nan 0.000 0.280 91 T C -1.323 173.165 174.700 -0.352 0.000 0.999 91 T CA -2.416 59.545 62.100 -0.232 0.000 0.983 91 T CB 1.682 70.483 68.868 -0.111 0.000 0.968 91 T HN 0.264 8.310 8.240 -0.323 0.000 0.446 92 W N 2.708 123.668 121.300 -0.568 0.000 2.573 92 W HA 0.588 nan 4.660 nan 0.000 0.326 92 W C -1.603 174.630 176.519 -0.478 0.000 1.049 92 W CA -1.506 55.465 57.345 -0.624 0.000 1.220 92 W CB 2.916 31.553 29.460 -1.371 0.000 1.373 92 W HN 0.569 8.607 8.180 -0.238 0.000 0.507 93 S N 1.910 117.596 115.700 -0.024 0.000 2.561 93 S HA 0.765 nan 4.470 nan 0.000 0.303 93 S C -1.396 173.237 174.600 0.055 0.000 1.110 93 S CA -1.166 57.039 58.200 0.009 0.000 1.034 93 S CB 1.440 64.644 63.200 0.007 0.000 1.010 93 S HN 0.613 8.938 8.310 0.025 0.000 0.482 94 G N 3.633 112.486 108.800 0.088 0.000 2.634 94 G HA2 0.616 nan 3.960 nan 0.000 0.309 94 G HA3 0.616 nan 3.960 nan 0.000 0.309 94 G C -3.247 171.740 174.900 0.145 0.000 1.299 94 G CA 0.716 45.890 45.100 0.124 0.000 0.798 94 G HN 0.726 9.075 8.290 0.098 0.000 0.490 95 Q N -1.769 118.123 119.800 0.153 0.000 2.347 95 Q HA 0.718 nan 4.340 nan 0.000 0.271 95 Q C -2.071 174.035 176.000 0.177 0.000 1.064 95 Q CA -1.573 54.321 55.803 0.152 0.000 0.800 95 Q CB 5.059 33.856 28.738 0.098 0.000 1.304 95 Q HN 0.383 8.746 8.270 0.156 0.000 0.438 96 Y N 3.751 124.095 120.300 0.075 0.000 2.320 96 Y HA 0.558 nan 4.550 nan 0.000 0.334 96 Y C -2.694 173.260 175.900 0.089 0.000 1.055 96 Y CA -1.313 56.818 58.100 0.053 0.000 1.143 96 Y CB 1.777 40.243 38.460 0.010 0.000 1.193 96 Y HN 0.589 8.930 8.280 0.279 0.107 0.477 97 V N 7.839 127.357 119.914 -0.660 0.000 2.531 97 V HA 0.291 nan 4.120 nan 0.000 0.301 97 V C -1.233 174.439 176.094 -0.704 0.000 1.034 97 V CA -1.124 60.867 62.300 -0.516 0.000 0.865 97 V CB 2.595 34.316 31.823 -0.170 0.000 0.995 97 V HN 0.658 8.554 8.190 -0.491 0.000 0.424 98 G N 3.687 112.143 108.800 -0.574 0.000 2.773 98 G HA2 0.484 nan 3.960 nan 0.000 0.186 98 G HA3 0.484 nan 3.960 nan 0.000 0.186 98 G C -0.561 174.303 174.900 -0.059 0.000 1.411 98 G CA -1.220 43.748 45.100 -0.221 0.000 1.054 98 G HN 0.371 8.401 8.290 -0.432 0.000 0.579 99 G N -1.143 107.663 108.800 0.011 0.000 2.472 99 G HA2 -0.250 nan 3.960 nan 0.000 0.205 99 G HA3 -0.250 nan 3.960 nan 0.000 0.205 99 G C -0.320 174.594 174.900 0.023 0.000 1.270 99 G CA -0.689 44.420 45.100 0.014 0.000 0.974 99 G HN -0.009 8.312 8.290 0.052 0.000 0.542 100 A N 0.607 123.437 122.820 0.017 0.000 1.855 100 A HA -0.095 nan 4.320 nan 0.000 0.215 100 A C 0.613 178.206 177.584 0.014 0.000 1.191 100 A CA 1.463 53.508 52.037 0.014 0.000 0.613 100 A CB 0.231 19.239 19.000 0.013 0.000 0.829 100 A HN 0.146 8.305 8.150 0.014 0.000 0.442 101 E N -0.373 119.841 120.200 0.023 0.000 2.042 101 E HA 0.075 nan 4.350 nan 0.000 0.260 101 E C -1.777 174.855 176.600 0.055 0.000 0.975 101 E CA -1.256 55.165 56.400 0.034 0.000 0.799 101 E CB 0.020 29.746 29.700 0.043 0.000 1.131 101 E HN 0.083 8.457 8.360 0.022 0.000 0.423 102 A N 5.043 127.906 122.820 0.071 0.000 2.363 102 A HA 0.196 nan 4.320 nan 0.000 0.270 102 A C -1.164 176.626 177.584 0.344 0.000 1.121 102 A CA -0.106 52.032 52.037 0.168 0.000 0.800 102 A CB 1.151 20.323 19.000 0.286 0.000 1.052 102 A HN 0.198 8.365 8.150 0.029 0.000 0.493 103 R N -0.376 120.321 120.500 0.329 0.000 2.837 103 R HA 0.830 nan 4.340 nan 0.000 0.271 103 R C -2.100 174.392 176.300 0.320 0.000 0.993 103 R CA -2.374 53.968 56.100 0.404 0.000 0.931 103 R CB 4.575 35.008 30.300 0.222 0.000 1.206 103 R HN 0.575 8.929 8.270 0.140 0.000 0.474 104 I N 1.193 121.950 120.570 0.312 0.000 2.410 104 I HA 0.322 nan 4.170 nan 0.000 0.286 104 I C -1.806 174.489 176.117 0.296 0.000 1.009 104 I CA -1.012 60.423 61.300 0.224 0.000 1.111 104 I CB 2.706 40.722 38.000 0.027 0.000 1.262 104 I HN 0.217 8.676 8.210 0.415 0.000 0.443 105 N N 9.076 127.906 118.700 0.217 0.000 2.421 105 N HA 0.704 nan 4.740 nan 0.000 0.285 105 N C -1.510 174.123 175.510 0.205 0.000 1.027 105 N CA -1.104 52.056 53.050 0.184 0.000 0.918 105 N CB 2.552 41.111 38.487 0.119 0.000 1.152 105 N HN 0.597 9.088 8.380 0.185 0.000 0.485 106 T N -1.231 113.465 114.554 0.236 0.000 2.841 106 T HA 0.720 nan 4.350 nan 0.000 0.296 106 T C -1.513 173.319 174.700 0.221 0.000 1.166 106 T CA -1.616 60.635 62.100 0.251 0.000 1.007 106 T CB 3.400 72.509 68.868 0.400 0.000 1.253 106 T HN 0.734 9.113 8.240 0.230 0.000 0.511 107 Q N 0.109 119.998 119.800 0.150 0.000 2.372 107 Q HA 0.765 nan 4.340 nan 0.000 0.273 107 Q C -1.868 174.137 176.000 0.008 0.000 1.078 107 Q CA -0.968 54.840 55.803 0.009 0.000 0.806 107 Q CB 4.924 33.630 28.738 -0.054 0.000 1.332 107 Q HN 0.382 8.735 8.270 0.138 0.000 0.435 108 W N -0.901 120.283 121.300 -0.193 0.000 2.950 108 W HA 0.869 nan 4.660 nan 0.000 0.340 108 W C -2.695 173.630 176.519 -0.324 0.000 1.139 108 W CA -2.437 54.650 57.345 -0.430 0.000 1.188 108 W CB 3.244 32.166 29.460 -0.896 0.000 1.426 108 W HN 0.730 8.551 8.180 -0.600 0.000 0.531 109 L N -0.108 121.161 121.223 0.076 0.000 2.356 109 L HA 0.670 nan 4.340 nan 0.000 0.277 109 L C -2.016 174.898 176.870 0.073 0.000 0.996 109 L CA -1.145 53.734 54.840 0.066 0.000 0.822 109 L CB 2.445 44.486 42.059 -0.029 0.000 1.256 109 L HN 0.243 8.437 8.230 -0.061 0.000 0.413 110 L N 5.035 126.341 121.223 0.138 0.000 2.318 110 L HA 0.573 nan 4.340 nan 0.000 0.277 110 L C -1.666 175.209 176.870 0.007 0.000 1.008 110 L CA -1.178 53.667 54.840 0.008 0.000 0.846 110 L CB 2.709 44.743 42.059 -0.042 0.000 1.220 110 L HN 0.713 8.957 8.230 0.197 0.104 0.423 111 T N 9.411 123.963 114.554 -0.004 0.000 2.799 111 T HA 0.434 nan 4.350 nan 0.000 0.286 111 T C -1.141 173.560 174.700 0.002 0.000 0.973 111 T CA -0.371 61.724 62.100 -0.008 0.000 1.035 111 T CB 0.996 69.860 68.868 -0.008 0.000 0.932 111 T HN 0.513 8.749 8.240 -0.007 0.000 0.469 112 S N 5.864 121.554 115.700 -0.017 0.000 2.509 112 S HA 0.559 nan 4.470 nan 0.000 0.297 112 S C -0.312 174.283 174.600 -0.008 0.000 1.118 112 S CA -0.582 57.616 58.200 -0.004 0.000 1.074 112 S CB 1.867 65.044 63.200 -0.038 0.000 1.038 112 S HN -0.079 8.207 8.310 -0.039 0.000 0.498 113 G N 1.760 110.573 108.800 0.022 0.000 2.365 113 G HA2 -0.061 nan 3.960 nan 0.000 0.249 113 G HA3 -0.061 nan 3.960 nan 0.000 0.249 113 G C -1.185 173.700 174.900 -0.025 0.000 1.288 113 G CA 0.726 45.835 45.100 0.015 0.000 0.887 113 G HN -0.118 8.207 8.290 0.059 0.000 0.524 114 T N -1.301 113.232 114.554 -0.034 0.000 2.831 114 T HA 0.354 nan 4.350 nan 0.000 0.287 114 T C -0.419 174.260 174.700 -0.034 0.000 1.070 114 T CA -0.999 61.068 62.100 -0.056 0.000 1.010 114 T CB 1.409 70.221 68.868 -0.093 0.000 1.264 114 T HN -0.137 8.089 8.240 -0.023 0.000 0.532 115 T N -2.332 112.202 114.554 -0.035 0.000 2.754 115 T HA 0.089 nan 4.350 nan 0.000 0.286 115 T C 1.152 175.851 174.700 -0.001 0.000 0.997 115 T CA -0.687 61.406 62.100 -0.012 0.000 0.982 115 T CB 1.140 70.003 68.868 -0.008 0.000 1.027 115 T HN 0.032 8.243 8.240 -0.049 0.000 0.529 116 E N 0.194 120.403 120.200 0.015 0.000 2.051 116 E HA -0.264 nan 4.350 nan 0.000 0.192 116 E C 2.273 178.906 176.600 0.056 0.000 0.991 116 E CA 2.381 58.798 56.400 0.030 0.000 0.799 116 E CB -0.365 29.353 29.700 0.031 0.000 0.748 116 E HN 0.398 8.767 8.360 0.014 0.000 0.449 117 A N -1.273 121.585 122.820 0.063 0.000 1.948 117 A HA -0.195 nan 4.320 nan 0.000 0.220 117 A C 1.111 178.794 177.584 0.165 0.000 1.177 117 A CA 2.568 54.672 52.037 0.112 0.000 0.636 117 A CB -0.692 18.362 19.000 0.090 0.000 0.815 117 A HN 0.293 8.471 8.150 0.045 0.000 0.449 118 N N -3.689 115.034 118.700 0.039 0.000 2.268 118 N HA 0.079 nan 4.740 nan 0.000 0.204 118 N C 0.908 176.261 175.510 -0.262 0.000 1.124 118 N CA -0.380 52.595 53.050 -0.125 0.000 0.838 118 N CB -0.063 38.334 38.487 -0.149 0.000 0.994 118 N HN -0.649 7.720 8.380 0.014 0.019 0.489 119 A N 1.787 124.559 122.820 -0.081 0.000 1.972 119 A HA -0.139 nan 4.320 nan 0.000 0.219 119 A C 1.127 178.647 177.584 -0.106 0.000 1.169 119 A CA 3.276 55.268 52.037 -0.075 0.000 0.635 119 A CB -0.772 18.238 19.000 0.017 0.000 0.810 119 A HN 0.138 8.122 8.150 0.022 0.179 0.446 120 W N -4.733 116.563 121.300 -0.006 0.000 2.468 120 W HA -0.202 nan 4.660 nan 0.000 0.262 120 W C 0.365 176.878 176.519 -0.009 0.000 1.241 120 W CA 1.122 58.462 57.345 -0.008 0.000 1.232 120 W CB -0.836 28.619 29.460 -0.009 0.000 1.124 120 W HN -0.155 8.088 8.180 0.139 0.020 0.597 121 K N -1.745 118.092 120.400 -0.937 0.000 2.514 121 K HA 0.267 nan 4.320 nan 0.000 0.207 121 K C 0.636 176.999 176.600 -0.395 0.000 1.035 121 K CA -0.369 55.445 56.287 -0.788 0.000 1.113 121 K CB 0.143 31.857 32.500 -1.309 0.000 0.846 121 K HN -0.678 6.889 8.250 -1.057 0.049 0.491 122 S N 0.938 116.479 115.700 -0.264 0.000 2.406 122 S HA -0.132 nan 4.470 nan 0.000 0.228 122 S C 0.222 174.764 174.600 -0.096 0.000 1.020 122 S CA 2.295 60.401 58.200 -0.156 0.000 0.965 122 S CB 1.042 64.177 63.200 -0.108 0.000 0.798 122 S HN -0.151 7.851 8.310 -0.251 0.157 0.488 123 T N 2.869 117.379 114.554 -0.073 0.000 2.771 123 T HA 0.316 nan 4.350 nan 0.000 0.281 123 T C -0.695 173.992 174.700 -0.022 0.000 0.982 123 T CA -0.294 61.785 62.100 -0.034 0.000 0.978 123 T CB 0.918 69.772 68.868 -0.024 0.000 0.930 123 T HN -0.410 7.782 8.240 -0.079 0.000 0.447 124 L N 7.069 128.308 121.223 0.027 0.000 2.360 124 L HA 0.447 nan 4.340 nan 0.000 0.271 124 L C -1.292 175.569 176.870 -0.015 0.000 1.057 124 L CA -0.812 54.056 54.840 0.047 0.000 0.803 124 L CB 2.203 44.381 42.059 0.198 0.000 1.207 124 L HN 0.455 8.714 8.230 0.048 0.000 0.445 125 V N 0.429 120.194 119.914 -0.250 0.000 2.823 125 V HA 0.641 nan 4.120 nan 0.000 0.312 125 V C -1.425 174.065 176.094 -1.006 0.000 1.072 125 V CA -2.047 59.947 62.300 -0.510 0.000 0.937 125 V CB 3.203 34.858 31.823 -0.280 0.000 1.013 125 V HN 0.053 8.113 8.190 -0.217 0.000 0.430 126 G N 4.276 112.136 108.800 -1.567 0.000 2.561 126 G HA2 0.287 nan 3.960 nan 0.000 0.310 126 G HA3 0.287 nan 3.960 nan 0.000 0.310 126 G C -3.640 170.569 174.900 -1.152 0.000 1.292 126 G CA 0.525 44.727 45.100 -1.497 0.000 0.811 126 G HN 0.084 7.495 8.290 -1.466 0.000 0.482 127 H N -4.591 114.133 119.070 -0.578 0.000 2.954 127 H HA 0.533 nan 4.556 nan 0.000 0.361 127 H C -1.882 173.527 175.328 0.136 0.000 1.122 127 H CA -1.820 54.120 56.048 -0.179 0.000 1.217 127 H CB 3.410 33.089 29.762 -0.138 0.000 1.776 127 H HN 0.043 7.781 8.280 -0.903 0.000 0.533 128 D N 1.332 121.923 120.400 0.317 0.000 2.671 128 D HA 0.381 nan 4.640 nan 0.000 0.232 128 D C -1.418 174.879 176.300 -0.004 0.000 1.114 128 D CA -0.831 53.255 54.000 0.143 0.000 0.858 128 D CB 3.878 44.749 40.800 0.119 0.000 1.544 128 D HN -0.102 8.390 8.370 0.382 0.107 0.471 129 T N 2.982 117.443 114.554 -0.155 0.000 2.809 129 T HA 0.617 nan 4.350 nan 0.000 0.284 129 T C -1.607 172.966 174.700 -0.212 0.000 0.992 129 T CA -0.419 61.641 62.100 -0.066 0.000 0.957 129 T CB 1.622 70.529 68.868 0.066 0.000 0.942 129 T HN 0.758 9.304 8.240 -0.164 -0.404 0.439 130 F N 6.018 126.098 119.950 0.216 0.000 2.443 130 F HA 0.614 nan 4.527 nan 0.000 0.335 130 F C -0.567 175.457 175.800 0.374 0.000 1.104 130 F CA -1.719 56.448 58.000 0.280 0.000 1.013 130 F CB 2.157 41.309 39.000 0.255 0.000 1.136 130 F HN 0.829 9.321 8.300 0.319 0.000 0.470 131 T N 5.670 120.408 114.554 0.308 0.000 2.797 131 T HA 0.431 nan 4.350 nan 0.000 0.279 131 T C -1.515 172.828 174.700 -0.595 0.000 0.991 131 T CA -0.856 61.247 62.100 0.004 0.000 0.979 131 T CB 1.285 70.194 68.868 0.070 0.000 0.943 131 T HN 0.980 9.342 8.240 0.203 0.000 0.444 132 K N 6.428 126.438 120.400 -0.651 0.000 2.144 132 K HA 0.508 nan 4.320 nan 0.000 0.270 132 K C -1.319 174.914 176.600 -0.612 0.000 1.005 132 K CA -0.075 55.531 56.287 -1.135 0.000 0.932 132 K CB 1.176 32.712 32.500 -1.607 0.000 1.021 132 K HN -0.171 7.854 8.250 -0.375 0.000 0.462 133 V N 4.344 123.980 119.914 -0.464 0.000 3.097 133 V HA 0.328 nan 4.120 nan 0.000 0.223 133 V C -0.742 175.256 176.094 -0.161 0.000 1.199 133 V CA 0.510 62.749 62.300 -0.101 0.000 1.260 133 V CB 2.148 34.100 31.823 0.216 0.000 1.155 133 V HN 0.491 8.305 8.190 -0.627 0.000 0.509 134 K N 0.407 120.691 120.400 -0.193 0.000 2.203 134 K HA 0.593 nan 4.320 nan 0.000 0.251 134 K C -2.235 174.233 176.600 -0.219 0.000 0.944 134 K CA -3.321 52.869 56.287 -0.161 0.000 0.829 134 K CB 0.481 32.915 32.500 -0.110 0.000 1.125 134 K HN -0.234 7.874 8.250 -0.237 0.000 0.430 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.012 63.100 -0.147 0.000 0.800 135 P CB 0.000 31.636 31.700 -0.107 0.000 0.726