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 1lsq_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKDGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.508 32.500 0.014 0.000 1.064 2 E N 2.262 122.475 120.200 0.022 0.000 2.165 2 E HA 0.204 4.554 4.350 0.000 0.000 0.266 2 E C -0.495 176.124 176.600 0.033 0.000 0.889 2 E CA -0.974 55.444 56.400 0.029 0.000 0.756 2 E CB 2.126 31.844 29.700 0.031 0.000 1.131 2 E HN 0.690 nan 8.360 nan 0.000 0.411 3 T N -0.522 114.053 114.554 0.036 0.000 2.748 3 T HA 0.153 4.503 4.350 0.000 0.000 0.304 3 T C 1.309 176.041 174.700 0.053 0.000 1.041 3 T CA -0.027 62.096 62.100 0.038 0.000 1.033 3 T CB 1.224 70.112 68.868 0.034 0.000 0.995 3 T HN 0.472 nan 8.240 nan 0.000 0.536 4 A N 0.992 123.842 122.820 0.050 0.000 1.972 4 A HA 0.204 4.524 4.320 0.000 0.000 0.219 4 A C 2.625 180.271 177.584 0.105 0.000 1.169 4 A CA 1.639 53.719 52.037 0.072 0.000 0.635 4 A CB -1.451 17.578 19.000 0.049 0.000 0.810 4 A HN 1.214 nan 8.150 nan 0.000 0.446 5 A N -0.317 122.546 122.820 0.073 0.000 1.929 5 A HA 0.273 4.593 4.320 0.000 0.000 0.216 5 A C 2.425 180.103 177.584 0.156 0.000 1.176 5 A CA 1.688 53.777 52.037 0.086 0.000 0.628 5 A CB -0.784 18.235 19.000 0.031 0.000 0.816 5 A HN 0.958 nan 8.150 nan 0.000 0.444 6 A N -0.269 122.617 122.820 0.110 0.000 1.968 6 A HA -0.081 4.239 4.320 0.000 0.000 0.217 6 A C 2.106 179.754 177.584 0.106 0.000 1.169 6 A CA 1.727 53.824 52.037 0.100 0.000 0.638 6 A CB -0.350 18.688 19.000 0.063 0.000 0.812 6 A HN 0.511 nan 8.150 nan 0.000 0.446 7 K N -1.394 119.073 120.400 0.112 0.000 2.103 7 K HA -0.113 4.207 4.320 0.000 0.000 0.204 7 K C 1.765 178.436 176.600 0.117 0.000 1.052 7 K CA 1.297 57.638 56.287 0.089 0.000 0.945 7 K CB -0.302 32.250 32.500 0.085 0.000 0.722 7 K HN 0.391 nan 8.250 nan 0.000 0.443 8 F N 2.468 122.465 119.950 0.080 0.000 2.126 8 F HA -0.193 4.333 4.527 -0.000 0.000 0.299 8 F C 1.798 177.668 175.800 0.117 0.000 1.096 8 F CA 1.796 59.887 58.000 0.151 0.000 1.255 8 F CB 0.037 39.113 39.000 0.127 0.000 0.997 8 F HN 0.133 nan 8.300 nan 0.000 0.479 9 E N -0.169 120.156 120.200 0.208 0.000 2.072 9 E HA -0.247 4.103 4.350 0.000 0.000 0.191 9 E C 2.323 178.910 176.600 -0.022 0.000 0.985 9 E CA 1.107 57.561 56.400 0.091 0.000 0.801 9 E CB -0.301 29.483 29.700 0.140 0.000 0.750 9 E HN 0.399 nan 8.360 nan 0.000 0.452 10 R N 1.059 121.549 120.500 -0.016 0.000 2.081 10 R HA -0.170 4.170 4.340 0.000 0.000 0.235 10 R C 2.053 178.275 176.300 -0.130 0.000 1.131 10 R CA 1.554 57.627 56.100 -0.044 0.000 0.960 10 R CB 0.070 30.354 30.300 -0.027 0.000 0.856 10 R HN 0.202 nan 8.270 nan 0.000 0.436 11 Q N -1.571 118.049 119.800 -0.300 0.000 2.331 11 Q HA -0.057 4.283 4.340 0.000 0.000 0.203 11 Q C 0.728 176.085 176.000 -1.072 0.000 0.944 11 Q CA 0.737 56.154 55.803 -0.642 0.000 0.892 11 Q CB 0.520 28.766 28.738 -0.819 0.000 0.983 11 Q HN 0.577 nan 8.270 nan 0.000 0.482 12 H N -2.060 116.697 119.070 -0.523 0.000 3.680 12 H HA 0.265 4.820 4.556 -0.000 0.000 0.260 12 H C -0.086 175.046 175.328 -0.326 0.000 1.183 12 H CA -0.014 55.638 56.048 -0.660 0.000 1.159 12 H CB 1.058 30.216 29.762 -1.007 0.000 1.567 12 H HN 0.071 nan 8.280 nan 0.000 0.648 13 M N 1.306 120.866 119.600 -0.066 0.000 2.294 13 M HA 0.250 4.730 4.480 0.000 0.000 0.335 13 M C -0.688 175.672 176.300 0.101 0.000 1.079 13 M CA -0.341 54.978 55.300 0.032 0.000 0.982 13 M CB 1.919 34.555 32.600 0.060 0.000 1.651 13 M HN -0.046 nan 8.290 nan 0.000 0.437 14 D N 1.527 121.980 120.400 0.089 0.000 2.429 14 D HA 0.223 4.863 4.640 0.000 0.000 0.255 14 D C 0.302 176.712 176.300 0.184 0.000 1.257 14 D CA -0.048 54.028 54.000 0.125 0.000 0.890 14 D CB 0.857 41.758 40.800 0.168 0.000 1.267 14 D HN 0.555 nan 8.370 nan 0.000 0.521 15 S N 0.187 115.961 115.700 0.122 0.000 2.631 15 S HA -0.049 4.421 4.470 0.000 0.000 0.217 15 S C 1.571 176.227 174.600 0.093 0.000 0.958 15 S CA 0.233 58.504 58.200 0.119 0.000 0.920 15 S CB -0.114 63.139 63.200 0.088 0.000 0.776 15 S HN 0.268 nan 8.310 nan 0.000 0.517 16 S N 0.385 116.138 115.700 0.088 0.000 2.603 16 S HA 0.173 4.643 4.470 0.000 0.000 0.220 16 S C 0.495 175.112 174.600 0.027 0.000 0.967 16 S CA 0.152 58.382 58.200 0.049 0.000 0.920 16 S CB -0.200 63.024 63.200 0.039 0.000 0.773 16 S HN 0.490 nan 8.310 nan 0.000 0.529 17 T N 0.193 114.759 114.554 0.019 0.000 2.894 17 T HA 0.471 4.821 4.350 0.000 0.000 0.309 17 T C 0.614 175.218 174.700 -0.161 0.000 1.208 17 T CA 0.013 62.059 62.100 -0.091 0.000 1.016 17 T CB 1.662 70.437 68.868 -0.155 0.000 1.192 17 T HN 0.172 nan 8.240 nan 0.000 0.491 18 S N 1.685 117.268 115.700 -0.195 0.000 2.528 18 S HA 0.624 5.094 4.470 0.000 0.000 0.219 18 S C 0.695 175.119 174.600 -0.292 0.000 0.985 18 S CA 0.387 58.493 58.200 -0.155 0.000 0.914 18 S CB -0.071 63.072 63.200 -0.096 0.000 0.776 18 S HN 1.273 nan 8.310 nan 0.000 0.526 19 A N 0.189 122.654 122.820 -0.592 0.000 2.566 19 A HA 0.765 5.085 4.320 0.000 0.000 0.290 19 A C -0.564 176.477 177.584 -0.906 0.000 1.071 19 A CA -0.547 51.070 52.037 -0.700 0.000 0.658 19 A CB 0.027 18.843 19.000 -0.307 0.000 1.285 19 A HN 1.075 nan 8.150 nan 0.000 0.427 20 A N 0.675 123.032 122.820 -0.771 0.000 2.566 20 A HA 0.444 4.764 4.320 0.000 0.000 0.245 20 A C 1.369 178.643 177.584 -0.516 0.000 1.056 20 A CA 0.629 52.106 52.037 -0.934 0.000 0.757 20 A CB -0.378 18.334 19.000 -0.479 0.000 0.979 20 A HN 2.019 nan 8.150 nan 0.000 0.508 21 S N 1.458 116.927 115.700 -0.385 0.000 2.461 21 S HA 0.183 4.653 4.470 0.000 0.000 0.228 21 S C 0.814 175.377 174.600 -0.060 0.000 1.005 21 S CA 0.650 58.763 58.200 -0.146 0.000 0.942 21 S CB -0.597 62.582 63.200 -0.036 0.000 0.776 21 S HN 2.054 nan 8.310 nan 0.000 0.514 22 S N 0.286 115.980 115.700 -0.010 0.000 2.683 22 S HA 0.402 4.872 4.470 0.000 0.000 0.269 22 S C 0.594 175.223 174.600 0.048 0.000 1.165 22 S CA -0.072 58.134 58.200 0.011 0.000 0.840 22 S CB 0.558 63.771 63.200 0.022 0.000 1.169 22 S HN 0.441 nan 8.310 nan 0.000 0.490 23 S N 0.758 116.483 115.700 0.041 0.000 2.507 23 S HA -0.116 4.354 4.470 0.000 0.000 0.235 23 S C 1.104 175.753 174.600 0.082 0.000 0.988 23 S CA 1.371 59.607 58.200 0.059 0.000 0.944 23 S CB -1.142 62.082 63.200 0.041 0.000 0.762 23 S HN 0.970 nan 8.310 nan 0.000 0.526 24 N N 0.133 118.879 118.700 0.078 0.000 2.336 24 N HA -0.005 4.735 4.740 0.000 0.000 0.189 24 N C 0.992 176.547 175.510 0.075 0.000 1.113 24 N CA -0.180 52.910 53.050 0.066 0.000 0.858 24 N CB -0.829 37.679 38.487 0.035 0.000 0.970 24 N HN 0.496 nan 8.380 nan 0.000 0.471 25 Y N 0.626 120.911 120.300 -0.024 0.000 2.145 25 Y HA -0.181 4.369 4.550 -0.000 0.000 0.286 25 Y C 1.915 177.771 175.900 -0.074 0.000 1.145 25 Y CA 1.556 59.617 58.100 -0.065 0.000 1.148 25 Y CB -0.459 37.960 38.460 -0.069 0.000 0.981 25 Y HN 0.199 nan 8.280 nan 0.000 0.507 26 c N 0.720 119.366 118.600 0.076 0.000 2.440 26 c HA -0.142 4.428 4.570 0.000 0.000 0.278 26 c C 2.477 176.528 174.090 -0.065 0.000 1.295 26 c CA 1.041 57.352 56.329 -0.030 0.000 1.738 26 c CB -1.318 41.274 42.510 0.138 0.000 1.987 26 c HN 0.613 nan 8.230 nan 0.000 0.492 27 N N 0.833 119.566 118.700 0.054 0.000 2.149 27 N HA -0.147 4.593 4.740 0.000 0.000 0.188 27 N C 1.830 177.327 175.510 -0.022 0.000 1.019 27 N CA 1.366 54.470 53.050 0.090 0.000 0.857 27 N CB -0.394 38.143 38.487 0.084 0.000 0.997 27 N HN 0.680 nan 8.380 nan 0.000 0.426 28 Q N -0.685 119.042 119.800 -0.121 0.000 2.123 28 Q HA 0.129 4.469 4.340 0.000 0.000 0.196 28 Q C 1.841 177.691 176.000 -0.249 0.000 0.958 28 Q CA 0.604 56.309 55.803 -0.163 0.000 0.841 28 Q CB 0.061 28.692 28.738 -0.178 0.000 0.915 28 Q HN 0.287 nan 8.270 nan 0.000 0.455 29 M N 0.034 119.370 119.600 -0.441 0.000 2.200 29 M HA -0.055 4.425 4.480 0.000 0.000 0.265 29 M C 2.078 178.235 176.300 -0.238 0.000 1.066 29 M CA 1.139 56.127 55.300 -0.521 0.000 1.127 29 M CB -0.542 31.376 32.600 -1.136 0.000 1.379 29 M HN 0.270 nan 8.290 nan 0.000 0.420 30 M N -0.108 119.371 119.600 -0.201 0.000 2.108 30 M HA -0.209 4.271 4.480 0.000 0.000 0.261 30 M C 2.081 178.329 176.300 -0.088 0.000 1.066 30 M CA 1.567 56.762 55.300 -0.174 0.000 1.107 30 M CB -1.284 31.003 32.600 -0.522 0.000 1.356 30 M HN 0.275 nan 8.290 nan 0.000 0.406 31 K N 0.337 120.698 120.400 -0.065 0.000 2.062 31 K HA -0.103 4.217 4.320 0.000 0.000 0.205 31 K C 2.127 178.699 176.600 -0.047 0.000 1.051 31 K CA 1.724 57.993 56.287 -0.029 0.000 0.941 31 K CB 0.070 32.557 32.500 -0.021 0.000 0.719 31 K HN 0.363 nan 8.250 nan 0.000 0.440 32 S N 0.208 115.859 115.700 -0.083 0.000 2.428 32 S HA 0.003 4.474 4.470 0.000 0.000 0.230 32 S C 1.598 176.162 174.600 -0.060 0.000 1.014 32 S CA 0.291 58.445 58.200 -0.077 0.000 0.957 32 S CB -0.056 63.079 63.200 -0.109 0.000 0.784 32 S HN 0.197 nan 8.310 nan 0.000 0.499 33 R N 1.864 122.332 120.500 -0.055 0.000 2.325 33 R HA 0.249 4.589 4.340 0.000 0.000 0.214 33 R C -0.107 176.176 176.300 -0.029 0.000 0.961 33 R CA 0.160 56.245 56.100 -0.026 0.000 1.086 33 R CB -1.701 28.619 30.300 0.034 0.000 1.037 33 R HN 0.701 nan 8.270 nan 0.000 0.493 34 N N 0.359 119.044 118.700 -0.025 0.000 2.754 34 N HA -0.177 4.563 4.740 0.000 0.000 0.248 34 N C -0.020 175.482 175.510 -0.012 0.000 1.093 34 N CA 0.106 53.149 53.050 -0.012 0.000 0.699 34 N CB -1.110 37.372 38.487 -0.008 0.000 1.016 34 N HN 0.194 nan 8.380 nan 0.000 0.552 35 L N -0.266 120.944 121.223 -0.022 0.000 2.628 35 L HA 0.127 4.467 4.340 0.000 0.000 0.229 35 L C 1.487 178.375 176.870 0.031 0.000 1.137 35 L CA 0.820 55.642 54.840 -0.029 0.000 0.909 35 L CB 0.047 42.048 42.059 -0.095 0.000 1.137 35 L HN 0.367 nan 8.230 nan 0.000 0.470 36 T N -6.030 108.567 114.554 0.072 0.000 3.337 36 T HA 0.191 4.541 4.350 0.000 0.000 0.299 36 T C 1.090 175.911 174.700 0.203 0.000 0.998 36 T CA -0.478 61.718 62.100 0.160 0.000 0.948 36 T CB 0.350 69.325 68.868 0.178 0.000 1.170 36 T HN 0.014 nan 8.240 nan 0.000 0.508 37 K N 1.662 122.145 120.400 0.139 0.000 2.062 37 K HA -0.022 4.298 4.320 0.000 0.000 0.205 37 K C 1.555 178.297 176.600 0.237 0.000 1.051 37 K CA 1.795 58.171 56.287 0.147 0.000 0.941 37 K CB 0.102 32.648 32.500 0.077 0.000 0.719 37 K HN 0.506 nan 8.250 nan 0.000 0.440 38 D N -0.306 120.169 120.400 0.126 0.000 2.417 38 D HA -0.006 4.634 4.640 0.000 0.000 0.207 38 D C 0.201 176.288 176.300 -0.355 0.000 1.075 38 D CA -0.045 53.948 54.000 -0.011 0.000 0.851 38 D CB 0.300 41.078 40.800 -0.035 0.000 0.976 38 D HN 0.181 nan 8.370 nan 0.000 0.505 39 R N -1.782 118.564 120.500 -0.258 0.000 2.728 39 R HA 0.487 4.827 4.340 0.000 0.000 0.274 39 R C -1.597 174.739 176.300 0.059 0.000 1.032 39 R CA -0.844 55.015 56.100 -0.401 0.000 0.866 39 R CB 0.175 30.330 30.300 -0.241 0.000 1.263 39 R HN -0.124 nan 8.270 nan 0.000 0.475 40 c N 2.010 120.696 118.600 0.142 0.000 2.416 40 c HA 0.252 4.822 4.570 0.000 0.000 0.355 40 c C 0.500 174.691 174.090 0.169 0.000 1.211 40 c CA -0.237 56.222 56.329 0.216 0.000 1.699 40 c CB -0.448 42.155 42.510 0.155 0.000 2.310 40 c HN 0.678 nan 8.230 nan 0.000 0.539 41 K N 5.376 125.891 120.400 0.191 0.000 2.447 41 K HA 0.074 4.394 4.320 0.000 0.000 0.281 41 K C -1.474 175.265 176.600 0.233 0.000 1.031 41 K CA -0.657 55.712 56.287 0.137 0.000 1.019 41 K CB 0.831 33.366 32.500 0.057 0.000 0.918 41 K HN 0.352 nan 8.250 nan 0.000 0.476 42 P HA -0.066 nan 4.420 nan 0.000 0.224 42 P C -0.365 177.060 177.300 0.207 0.000 1.157 42 P CA 0.404 63.601 63.100 0.163 0.000 0.799 42 P CB 0.127 31.875 31.700 0.081 0.000 0.809 43 V N -3.607 116.393 119.914 0.143 0.000 2.888 43 V HA 0.795 4.915 4.120 0.000 0.000 0.309 43 V C -1.380 174.715 176.094 0.002 0.000 1.114 43 V CA -1.131 61.226 62.300 0.096 0.000 0.940 43 V CB 2.038 33.906 31.823 0.074 0.000 1.021 43 V HN -0.087 nan 8.190 nan 0.000 0.426 44 N N 0.626 119.275 118.700 -0.085 0.000 2.504 44 N HA 0.710 5.450 4.740 0.000 0.000 0.268 44 N C -1.298 174.005 175.510 -0.346 0.000 1.184 44 N CA -0.153 52.745 53.050 -0.253 0.000 0.875 44 N CB 2.762 40.983 38.487 -0.444 0.000 1.630 44 N HN 0.961 nan 8.380 nan 0.000 0.486 45 T N 2.000 116.252 114.554 -0.504 0.000 2.829 45 T HA 0.574 4.924 4.350 0.000 0.000 0.280 45 T C -1.129 173.170 174.700 -0.668 0.000 0.999 45 T CA -0.186 61.573 62.100 -0.567 0.000 0.983 45 T CB 0.296 68.595 68.868 -0.949 0.000 0.968 45 T HN 0.255 nan 8.240 nan 0.000 0.446 46 F N 1.306 121.077 119.950 -0.298 0.000 2.492 46 F HA 0.635 5.163 4.527 0.000 0.000 0.327 46 F C -0.024 175.482 175.800 -0.490 0.000 1.079 46 F CA -1.010 56.792 58.000 -0.329 0.000 0.967 46 F CB 1.575 40.462 39.000 -0.188 0.000 1.169 46 F HN 0.153 nan 8.300 nan 0.000 0.472 47 V N 2.908 122.678 119.914 -0.241 0.000 2.384 47 V HA 0.260 4.380 4.120 0.000 0.000 0.287 47 V C -0.448 175.488 176.094 -0.263 0.000 1.020 47 V CA -0.798 61.369 62.300 -0.222 0.000 0.850 47 V CB 1.044 32.870 31.823 0.005 0.000 0.987 47 V HN 0.637 nan 8.190 nan 0.000 0.436 48 H N 4.354 123.459 119.070 0.059 0.000 2.482 48 H HA 0.559 5.115 4.556 0.000 0.000 0.231 48 H C -0.268 175.081 175.328 0.035 0.000 1.612 48 H CA -0.219 55.847 56.048 0.030 0.000 1.279 48 H CB 0.477 30.226 29.762 -0.022 0.000 1.562 48 H HN 0.631 nan 8.280 nan 0.000 0.553 49 E N 0.235 120.507 120.200 0.119 0.000 2.449 49 E HA 0.173 4.523 4.350 0.000 0.000 0.278 49 E C -0.371 176.282 176.600 0.089 0.000 0.992 49 E CA -0.774 55.684 56.400 0.097 0.000 0.807 49 E CB 2.498 32.251 29.700 0.089 0.000 1.350 49 E HN 0.228 nan 8.360 nan 0.000 0.462 50 S N 0.317 116.062 115.700 0.075 0.000 2.572 50 S HA 0.029 4.499 4.470 0.000 0.000 0.279 50 S C 1.122 175.769 174.600 0.079 0.000 1.341 50 S CA -0.371 57.871 58.200 0.069 0.000 1.043 50 S CB 0.290 63.522 63.200 0.054 0.000 0.887 50 S HN 0.485 nan 8.310 nan 0.000 0.516 51 L N 5.249 126.521 121.223 0.082 0.000 2.131 51 L HA 0.111 4.451 4.340 0.000 0.000 0.210 51 L C 2.366 179.276 176.870 0.066 0.000 1.092 51 L CA 2.349 57.245 54.840 0.095 0.000 0.759 51 L CB -1.329 40.786 42.059 0.093 0.000 0.903 51 L HN 0.860 nan 8.230 nan 0.000 0.435 52 A N -1.137 121.713 122.820 0.051 0.000 1.969 52 A HA -0.182 4.138 4.320 0.000 0.000 0.218 52 A C 1.998 179.601 177.584 0.032 0.000 1.169 52 A CA 1.730 53.788 52.037 0.034 0.000 0.635 52 A CB -0.596 18.423 19.000 0.031 0.000 0.810 52 A HN 0.514 nan 8.150 nan 0.000 0.445 53 D N -0.389 120.037 120.400 0.043 0.000 2.183 53 D HA -0.059 4.581 4.640 0.000 0.000 0.203 53 D C 2.006 178.330 176.300 0.039 0.000 0.969 53 D CA 1.242 55.268 54.000 0.043 0.000 0.842 53 D CB -0.015 40.816 40.800 0.052 0.000 0.957 53 D HN 0.259 nan 8.370 nan 0.000 0.484 54 V N 1.069 121.016 119.914 0.056 0.000 2.488 54 V HA -0.184 3.936 4.120 0.000 0.000 0.246 54 V C 2.391 178.479 176.094 -0.010 0.000 1.046 54 V CA 1.258 63.593 62.300 0.058 0.000 1.053 54 V CB -0.410 31.500 31.823 0.145 0.000 0.679 54 V HN 0.129 nan 8.190 nan 0.000 0.458 55 Q N 0.145 119.934 119.800 -0.017 0.000 2.170 55 Q HA -0.115 4.225 4.340 0.000 0.000 0.203 55 Q C 2.324 178.278 176.000 -0.077 0.000 0.976 55 Q CA 1.547 57.308 55.803 -0.070 0.000 0.858 55 Q CB -0.367 28.345 28.738 -0.043 0.000 0.907 55 Q HN 0.664 nan 8.270 nan 0.000 0.433 56 A N 0.322 123.117 122.820 -0.042 0.000 2.121 56 A HA -0.080 4.240 4.320 0.000 0.000 0.218 56 A C 2.193 179.728 177.584 -0.082 0.000 1.154 56 A CA 0.722 52.733 52.037 -0.043 0.000 0.679 56 A CB -0.342 18.656 19.000 -0.004 0.000 0.795 56 A HN 0.202 nan 8.150 nan 0.000 0.458 57 V N -0.896 118.963 119.914 -0.091 0.000 2.594 57 V HA -0.305 3.815 4.120 0.000 0.000 0.253 57 V C 2.342 178.322 176.094 -0.189 0.000 1.069 57 V CA 1.807 64.033 62.300 -0.122 0.000 1.082 57 V CB -1.088 30.686 31.823 -0.082 0.000 0.680 57 V HN 0.724 nan 8.190 nan 0.000 0.469 58 c N 0.689 119.134 118.600 -0.258 0.000 2.430 58 c HA -0.057 4.513 4.570 0.000 0.000 0.288 58 c C 2.465 176.172 174.090 -0.638 0.000 1.448 58 c CA 1.189 57.208 56.329 -0.516 0.000 1.784 58 c CB -1.448 40.847 42.510 -0.359 0.000 1.776 58 c HN 0.732 nan 8.230 nan 0.000 0.547 59 S N -1.267 114.245 115.700 -0.313 0.000 2.601 59 S HA 0.242 4.712 4.470 0.000 0.000 0.244 59 S C 0.337 174.870 174.600 -0.112 0.000 1.001 59 S CA -0.430 57.645 58.200 -0.208 0.000 0.984 59 S CB -0.040 63.099 63.200 -0.102 0.000 0.842 59 S HN 0.711 nan 8.310 nan 0.000 0.474 60 Q N 1.378 121.073 119.800 -0.176 0.000 3.065 60 Q HA 0.395 4.735 4.340 0.000 0.000 0.207 60 Q C -0.317 175.592 176.000 -0.152 0.000 1.165 60 Q CA -0.835 54.747 55.803 -0.368 0.000 0.371 60 Q CB 0.222 28.404 28.738 -0.927 0.000 5.665 60 Q HN 0.302 nan 8.270 nan 0.000 0.313 61 K N 2.194 122.426 120.400 -0.280 0.000 2.349 61 K HA 0.069 4.389 4.320 0.000 0.000 0.288 61 K C -0.622 175.998 176.600 0.034 0.000 1.058 61 K CA 0.050 56.333 56.287 -0.008 0.000 0.953 61 K CB 0.277 32.771 32.500 -0.010 0.000 0.997 61 K HN 0.379 nan 8.250 nan 0.000 0.477 62 N N 3.569 122.298 118.700 0.048 0.000 2.497 62 N HA 0.148 4.888 4.740 0.000 0.000 0.271 62 N C -0.803 174.604 175.510 -0.172 0.000 1.142 62 N CA -0.514 52.444 53.050 -0.154 0.000 0.965 62 N CB 0.812 39.248 38.487 -0.086 0.000 1.077 62 N HN 0.363 nan 8.380 nan 0.000 0.462 63 V N 0.139 119.895 119.914 -0.263 0.000 3.130 63 V HA 0.785 4.905 4.120 0.000 0.000 0.310 63 V C -0.169 175.815 176.094 -0.184 0.000 1.158 63 V CA -1.230 60.968 62.300 -0.170 0.000 1.029 63 V CB 0.972 32.715 31.823 -0.133 0.000 1.057 63 V HN 0.707 nan 8.190 nan 0.000 0.436 64 A N 0.812 123.559 122.820 -0.121 0.000 2.425 64 A HA 0.514 4.834 4.320 0.000 0.000 0.249 64 A C 0.428 177.957 177.584 -0.092 0.000 1.084 64 A CA -0.050 51.926 52.037 -0.101 0.000 0.781 64 A CB -0.174 18.787 19.000 -0.065 0.000 1.019 64 A HN 1.205 nan 8.150 nan 0.000 0.490 65 c N 2.634 121.187 118.600 -0.077 0.000 2.644 65 c HA 0.216 4.786 4.570 0.000 0.000 0.417 65 c C 1.795 175.879 174.090 -0.010 0.000 1.304 65 c CA -0.535 55.772 56.329 -0.036 0.000 2.035 65 c CB 0.239 42.743 42.510 -0.012 0.000 2.673 65 c HN 0.926 nan 8.230 nan 0.000 0.602 66 K N 1.150 121.558 120.400 0.014 0.000 2.186 66 K HA 0.014 4.334 4.320 0.000 0.000 0.202 66 K C 0.871 177.497 176.600 0.043 0.000 1.052 66 K CA 0.784 57.083 56.287 0.020 0.000 0.965 66 K CB -0.149 32.363 32.500 0.020 0.000 0.746 66 K HN 0.822 nan 8.250 nan 0.000 0.457 67 D N -0.995 119.461 120.400 0.095 0.000 3.685 67 D HA -0.236 4.404 4.640 0.000 0.000 0.152 67 D C 0.794 177.145 176.300 0.084 0.000 0.966 67 D CA 2.136 56.179 54.000 0.072 0.000 1.085 67 D CB -1.146 39.648 40.800 -0.011 0.000 0.521 67 D HN 0.371 nan 8.370 nan 0.000 0.543 68 G N -1.221 107.546 108.800 -0.056 0.000 2.332 68 G HA2 0.342 4.302 3.960 0.000 0.000 0.265 68 G HA3 0.342 4.302 3.960 0.000 0.000 0.265 68 G C -0.736 174.135 174.900 -0.049 0.000 1.329 68 G CA 0.558 45.614 45.100 -0.073 0.000 0.949 68 G HN 0.485 nan 8.290 nan 0.000 0.476 69 Q N -1.056 118.715 119.800 -0.048 0.000 3.028 69 Q HA 0.596 4.936 4.340 0.000 0.000 0.204 69 Q C 1.535 177.500 176.000 -0.058 0.000 1.155 69 Q CA 0.795 56.573 55.803 -0.041 0.000 0.447 69 Q CB -0.106 28.615 28.738 -0.028 0.000 5.412 69 Q HN 0.856 nan 8.270 nan 0.000 0.322 70 T N -1.723 112.792 114.554 -0.064 0.000 3.266 70 T HA 0.187 4.537 4.350 0.000 0.000 0.278 70 T C -0.100 174.499 174.700 -0.169 0.000 1.010 70 T CA -0.482 61.552 62.100 -0.110 0.000 0.909 70 T CB -0.537 68.279 68.868 -0.088 0.000 1.122 70 T HN 0.458 nan 8.240 nan 0.000 0.536 71 N N 0.631 119.260 118.700 -0.118 0.000 2.575 71 N HA 0.170 4.910 4.740 0.000 0.000 0.275 71 N C -0.478 174.899 175.510 -0.222 0.000 1.202 71 N CA -0.453 52.544 53.050 -0.090 0.000 0.945 71 N CB -0.733 37.818 38.487 0.105 0.000 1.247 71 N HN 0.300 nan 8.380 nan 0.000 0.510 72 c N 0.495 118.831 118.600 -0.440 0.000 2.397 72 c HA 0.611 5.181 4.570 0.000 0.000 0.343 72 c C -0.705 172.910 174.090 -0.791 0.000 1.188 72 c CA -0.419 55.678 56.329 -0.386 0.000 1.992 72 c CB -0.069 42.313 42.510 -0.214 0.000 2.358 72 c HN 0.462 nan 8.230 nan 0.000 0.518 73 Y N 0.750 120.982 120.300 -0.113 0.000 2.492 73 Y HA 0.487 5.037 4.550 0.000 0.000 0.346 73 Y C -0.097 175.705 175.900 -0.163 0.000 0.997 73 Y CA -0.515 57.511 58.100 -0.124 0.000 1.025 73 Y CB 1.225 39.614 38.460 -0.118 0.000 1.263 73 Y HN 0.613 nan 8.280 nan 0.000 0.454 74 Q N 2.075 121.845 119.800 -0.049 0.000 2.282 74 Q HA 0.545 4.885 4.340 0.000 0.000 0.260 74 Q C -0.679 175.251 176.000 -0.118 0.000 0.964 74 Q CA -0.889 54.863 55.803 -0.086 0.000 0.880 74 Q CB 1.470 30.152 28.738 -0.094 0.000 1.286 74 Q HN 0.809 nan 8.270 nan 0.000 0.445 75 S N 2.966 118.639 115.700 -0.044 0.000 2.564 75 S HA 0.082 4.552 4.470 0.000 0.000 0.278 75 S C 0.409 175.062 174.600 0.089 0.000 1.333 75 S CA -0.409 57.770 58.200 -0.034 0.000 1.048 75 S CB 0.373 63.605 63.200 0.054 0.000 0.900 75 S HN 0.662 nan 8.310 nan 0.000 0.505 76 Y N 2.210 122.590 120.300 0.133 0.000 2.200 76 Y HA 0.063 4.613 4.550 0.000 0.000 0.290 76 Y C 1.904 177.934 175.900 0.217 0.000 1.137 76 Y CA 0.390 58.574 58.100 0.138 0.000 1.163 76 Y CB -0.821 37.687 38.460 0.080 0.000 0.988 76 Y HN 0.586 nan 8.280 nan 0.000 0.518 77 S N -0.418 115.462 115.700 0.299 0.000 2.669 77 S HA 0.321 4.791 4.470 0.000 0.000 0.270 77 S C 0.358 174.942 174.600 -0.026 0.000 1.225 77 S CA -0.470 57.818 58.200 0.147 0.000 0.991 77 S CB 0.920 64.177 63.200 0.095 0.000 0.987 77 S HN 0.343 nan 8.310 nan 0.000 0.552 78 T N -0.187 114.255 114.554 -0.186 0.000 2.899 78 T HA 0.694 5.044 4.350 0.000 0.000 0.284 78 T C -0.289 174.359 174.700 -0.087 0.000 1.004 78 T CA -0.645 61.280 62.100 -0.291 0.000 1.043 78 T CB 0.356 69.033 68.868 -0.319 0.000 1.013 78 T HN 0.454 nan 8.240 nan 0.000 0.518 79 M N 1.431 121.003 119.600 -0.047 0.000 2.619 79 M HA 0.406 4.886 4.480 0.000 0.000 0.297 79 M C -0.047 176.276 176.300 0.038 0.000 1.229 79 M CA -0.944 54.367 55.300 0.019 0.000 0.860 79 M CB 2.664 35.297 32.600 0.055 0.000 1.741 79 M HN 0.739 nan 8.290 nan 0.000 0.462 80 S N 2.927 118.667 115.700 0.067 0.000 2.448 80 S HA 0.612 5.082 4.470 0.000 0.000 0.279 80 S C -0.708 173.980 174.600 0.147 0.000 1.195 80 S CA -0.653 57.609 58.200 0.104 0.000 1.051 80 S CB -0.390 62.885 63.200 0.125 0.000 0.948 80 S HN 0.527 nan 8.310 nan 0.000 0.493 81 I N 1.795 122.441 120.570 0.127 0.000 3.042 81 I HA 0.714 4.884 4.170 0.000 0.000 0.310 81 I C -0.761 175.425 176.117 0.115 0.000 1.117 81 I CA -0.772 60.563 61.300 0.060 0.000 1.003 81 I CB 2.469 40.483 38.000 0.024 0.000 1.228 81 I HN 0.295 nan 8.210 nan 0.000 0.443 82 T N 1.905 116.509 114.554 0.083 0.000 2.841 82 T HA 0.333 4.683 4.350 0.000 0.000 0.285 82 T C -1.195 173.573 174.700 0.113 0.000 0.991 82 T CA -0.185 62.006 62.100 0.152 0.000 0.966 82 T CB 1.296 70.328 68.868 0.273 0.000 0.962 82 T HN 0.624 nan 8.240 nan 0.000 0.438 83 D N 1.513 121.968 120.400 0.092 0.000 2.274 83 D HA 0.452 5.092 4.640 0.000 0.000 0.239 83 D C -0.721 175.650 176.300 0.119 0.000 1.104 83 D CA -0.101 53.939 54.000 0.067 0.000 0.840 83 D CB 0.536 41.373 40.800 0.061 0.000 1.100 83 D HN 0.487 nan 8.370 nan 0.000 0.477 84 c N 4.040 122.703 118.600 0.106 0.000 2.281 84 c HA 0.591 5.161 4.570 0.000 0.000 0.323 84 c C 0.134 174.354 174.090 0.216 0.000 1.270 84 c CA -0.770 55.651 56.329 0.154 0.000 1.559 84 c CB -0.030 42.505 42.510 0.041 0.000 2.239 84 c HN 0.553 nan 8.230 nan 0.000 0.488 85 R N 1.888 122.566 120.500 0.297 0.000 2.513 85 R HA 0.335 4.675 4.340 0.000 0.000 0.301 85 R C -0.348 176.079 176.300 0.211 0.000 0.968 85 R CA -0.342 55.906 56.100 0.247 0.000 0.872 85 R CB 1.191 31.570 30.300 0.132 0.000 1.177 85 R HN 0.884 nan 8.270 nan 0.000 0.444 86 E N 2.239 122.488 120.200 0.082 0.000 2.414 86 E HA -0.001 4.349 4.350 0.000 0.000 0.263 86 E C -0.487 176.022 176.600 -0.151 0.000 1.000 86 E CA 0.048 56.274 56.400 -0.289 0.000 0.914 86 E CB 0.736 30.282 29.700 -0.257 0.000 0.948 86 E HN 0.595 nan 8.360 nan 0.000 0.444 87 T N 1.129 115.572 114.554 -0.186 0.000 2.881 87 T HA 0.350 4.700 4.350 0.000 0.000 0.278 87 T C 1.350 176.005 174.700 -0.076 0.000 0.982 87 T CA -0.416 61.633 62.100 -0.085 0.000 0.989 87 T CB 1.502 70.332 68.868 -0.062 0.000 1.058 87 T HN 0.529 nan 8.240 nan 0.000 0.529 88 G N 0.737 109.512 108.800 -0.042 0.000 2.469 88 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 88 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 88 G C 1.467 176.346 174.900 -0.036 0.000 1.150 88 G CA 0.948 46.029 45.100 -0.032 0.000 0.763 88 G HN 0.944 nan 8.290 nan 0.000 0.561 89 S N -0.384 115.292 115.700 -0.039 0.000 2.671 89 S HA 0.352 4.822 4.470 0.000 0.000 0.220 89 S C 0.927 175.498 174.600 -0.048 0.000 0.951 89 S CA 0.235 58.414 58.200 -0.035 0.000 0.932 89 S CB 0.205 63.389 63.200 -0.027 0.000 0.777 89 S HN 0.265 nan 8.310 nan 0.000 0.508 90 S N 1.632 117.287 115.700 -0.075 0.000 2.564 90 S HA 0.533 5.003 4.470 0.000 0.000 0.278 90 S C -0.476 174.093 174.600 -0.053 0.000 1.333 90 S CA -0.318 57.823 58.200 -0.098 0.000 1.048 90 S CB 0.571 63.654 63.200 -0.194 0.000 0.900 90 S HN 0.436 nan 8.310 nan 0.000 0.505 91 K N 3.172 123.556 120.400 -0.026 0.000 2.571 91 K HA 0.251 4.571 4.320 0.000 0.000 0.252 91 K C -1.666 174.969 176.600 0.058 0.000 0.956 91 K CA -0.596 55.705 56.287 0.023 0.000 0.822 91 K CB 0.596 33.106 32.500 0.018 0.000 1.286 91 K HN 0.641 nan 8.250 nan 0.000 0.439 92 Y N 5.745 126.033 120.300 -0.020 0.000 2.811 92 Y HA 0.063 4.613 4.550 0.001 0.000 0.334 92 Y C -1.319 174.578 175.900 -0.004 0.000 1.247 92 Y CA -0.330 57.767 58.100 -0.006 0.000 1.526 92 Y CB 0.814 39.275 38.460 0.001 0.000 1.284 92 Y HN 0.567 nan 8.280 nan 0.000 0.586 93 P HA 0.076 nan 4.420 nan 0.000 0.261 93 P C -0.897 176.215 177.300 -0.313 0.000 1.352 93 P CA 0.340 62.918 63.100 -0.870 0.000 0.891 93 P CB 0.283 31.465 31.700 -0.863 0.000 1.383 94 N N 0.691 119.296 118.700 -0.157 0.000 3.234 94 N HA 0.104 4.844 4.740 0.000 0.000 0.272 94 N C -0.360 175.124 175.510 -0.044 0.000 1.254 94 N CA -0.163 52.840 53.050 -0.079 0.000 1.087 94 N CB -0.090 38.359 38.487 -0.064 0.000 1.356 94 N HN 0.114 nan 8.380 nan 0.000 0.511 95 c N 1.188 119.785 118.600 -0.005 0.000 2.632 95 c HA 0.626 5.196 4.570 0.000 0.000 0.415 95 c C 1.077 175.123 174.090 -0.073 0.000 1.332 95 c CA -0.748 55.568 56.329 -0.023 0.000 1.874 95 c CB -0.789 41.825 42.510 0.172 0.000 2.596 95 c HN 0.573 nan 8.230 nan 0.000 0.590 96 A N 3.149 125.787 122.820 -0.304 0.000 2.414 96 A HA 0.866 5.186 4.320 0.000 0.000 0.306 96 A C -1.493 175.807 177.584 -0.472 0.000 1.054 96 A CA -0.385 51.535 52.037 -0.195 0.000 0.724 96 A CB 0.872 19.814 19.000 -0.097 0.000 1.267 96 A HN 0.793 nan 8.150 nan 0.000 0.418 97 Y N 0.402 120.719 120.300 0.028 0.000 2.524 97 Y HA 0.490 5.041 4.550 0.000 0.000 0.347 97 Y C 0.201 176.128 175.900 0.044 0.000 1.005 97 Y CA -0.627 57.497 58.100 0.040 0.000 1.025 97 Y CB 2.265 40.757 38.460 0.053 0.000 1.275 97 Y HN 0.700 nan 8.280 nan 0.000 0.460 98 K N 1.446 121.955 120.400 0.182 0.000 2.234 98 K HA 0.407 4.727 4.320 0.000 0.000 0.282 98 K C -0.907 175.794 176.600 0.168 0.000 1.039 98 K CA -0.205 56.163 56.287 0.135 0.000 0.928 98 K CB 0.738 33.292 32.500 0.091 0.000 1.039 98 K HN 0.712 nan 8.250 nan 0.000 0.470 99 T N 2.993 117.634 114.554 0.145 0.000 2.767 99 T HA 0.226 4.576 4.350 0.000 0.000 0.288 99 T C -0.763 173.997 174.700 0.100 0.000 0.963 99 T CA -0.281 61.909 62.100 0.150 0.000 1.019 99 T CB 1.286 70.250 68.868 0.160 0.000 0.923 99 T HN 0.491 nan 8.240 nan 0.000 0.468 100 T N 4.459 119.070 114.554 0.094 0.000 2.841 100 T HA 0.340 4.690 4.350 0.000 0.000 0.285 100 T C -0.226 174.506 174.700 0.053 0.000 0.991 100 T CA -0.767 61.371 62.100 0.063 0.000 0.966 100 T CB 1.409 70.315 68.868 0.064 0.000 0.962 100 T HN 0.492 nan 8.240 nan 0.000 0.438 101 Q N 1.446 121.262 119.800 0.027 0.000 2.259 101 Q HA 0.722 5.062 4.340 0.000 0.000 0.249 101 Q C -0.424 175.593 176.000 0.028 0.000 0.914 101 Q CA -0.655 55.157 55.803 0.016 0.000 0.904 101 Q CB 1.471 30.197 28.738 -0.019 0.000 1.213 101 Q HN 0.788 nan 8.270 nan 0.000 0.428 102 A N 2.382 125.226 122.820 0.039 0.000 2.594 102 A HA 0.619 4.939 4.320 0.000 0.000 0.291 102 A C -1.491 176.113 177.584 0.034 0.000 1.105 102 A CA -0.750 51.309 52.037 0.036 0.000 0.694 102 A CB 1.719 20.747 19.000 0.047 0.000 1.291 102 A HN 0.684 nan 8.150 nan 0.000 0.410 103 N N 0.524 119.236 118.700 0.019 0.000 2.617 103 N HA 0.461 5.201 4.740 0.000 0.000 0.263 103 N C -1.141 174.352 175.510 -0.028 0.000 1.074 103 N CA -0.139 52.911 53.050 -0.000 0.000 0.841 103 N CB 0.519 39.001 38.487 -0.009 0.000 1.221 103 N HN 0.599 nan 8.380 nan 0.000 0.529 104 K N 0.935 121.319 120.400 -0.028 0.000 2.495 104 K HA 0.381 4.701 4.320 0.000 0.000 0.268 104 K C -0.766 175.774 176.600 -0.101 0.000 1.008 104 K CA -0.873 55.386 56.287 -0.048 0.000 0.882 104 K CB 1.527 34.062 32.500 0.059 0.000 1.443 104 K HN 0.451 nan 8.250 nan 0.000 0.447 105 H N 1.450 120.550 119.070 0.051 0.000 2.732 105 H HA 0.183 4.739 4.556 -0.000 0.000 0.351 105 H C 0.124 175.467 175.328 0.025 0.000 1.090 105 H CA 0.147 56.217 56.048 0.036 0.000 1.431 105 H CB 0.556 30.330 29.762 0.020 0.000 1.447 105 H HN 0.460 nan 8.280 nan 0.000 0.582 106 I N 0.139 120.772 120.570 0.106 0.000 2.607 106 I HA 0.519 4.689 4.170 0.000 0.000 0.305 106 I C -0.489 175.538 176.117 -0.150 0.000 0.995 106 I CA -0.920 60.376 61.300 -0.006 0.000 1.148 106 I CB 1.482 39.528 38.000 0.077 0.000 1.323 106 I HN 0.303 nan 8.210 nan 0.000 0.461 107 I N 5.524 125.865 120.570 -0.383 0.000 2.466 107 I HA 0.499 4.669 4.170 0.000 0.000 0.289 107 I C -0.462 175.341 176.117 -0.525 0.000 1.026 107 I CA -0.892 60.204 61.300 -0.340 0.000 1.078 107 I CB 1.996 39.835 38.000 -0.268 0.000 1.249 107 I HN 0.560 nan 8.210 nan 0.000 0.429 108 V N 2.564 122.289 119.914 -0.315 0.000 2.914 108 V HA 0.941 5.061 4.120 0.000 0.000 0.314 108 V C -0.061 175.963 176.094 -0.116 0.000 1.084 108 V CA -0.784 61.348 62.300 -0.281 0.000 0.963 108 V CB 1.696 33.373 31.823 -0.244 0.000 1.025 108 V HN 0.747 nan 8.190 nan 0.000 0.432 109 A N 1.863 124.649 122.820 -0.056 0.000 2.309 109 A HA 0.778 5.098 4.320 0.000 0.000 0.298 109 A C -0.078 177.449 177.584 -0.095 0.000 1.165 109 A CA -0.312 51.735 52.037 0.016 0.000 0.821 109 A CB 0.467 19.546 19.000 0.132 0.000 1.102 109 A HN 1.158 nan 8.150 nan 0.000 0.500 110 c N 0.960 119.485 118.600 -0.124 0.000 2.667 110 c HA 0.893 5.463 4.570 0.000 0.000 0.323 110 c C 0.106 173.848 174.090 -0.581 0.000 1.214 110 c CA -0.482 55.552 56.329 -0.490 0.000 1.721 110 c CB 1.273 43.260 42.510 -0.871 0.000 2.275 110 c HN 0.970 nan 8.230 nan 0.000 0.491 111 E N -0.283 119.568 120.200 -0.582 0.000 2.407 111 E HA 0.552 4.902 4.350 0.000 0.000 0.279 111 E C -0.282 176.264 176.600 -0.089 0.000 1.012 111 E CA 0.003 56.272 56.400 -0.218 0.000 0.800 111 E CB 2.332 31.989 29.700 -0.072 0.000 1.276 111 E HN 1.320 nan 8.360 nan 0.000 0.452 112 G N 1.790 110.662 108.800 0.120 0.000 2.660 112 G HA2 -0.183 3.777 3.960 0.000 0.000 0.247 112 G HA3 -0.183 3.777 3.960 0.000 0.000 0.247 112 G C -0.980 174.019 174.900 0.166 0.000 1.328 112 G CA -0.508 44.659 45.100 0.111 0.000 0.884 112 G HN 0.418 nan 8.290 nan 0.000 0.531 113 N N 1.389 120.141 118.700 0.088 0.000 2.558 113 N HA 0.516 5.256 4.740 0.000 0.000 0.285 113 N C -1.849 173.685 175.510 0.041 0.000 1.112 113 N CA -0.712 52.378 53.050 0.067 0.000 0.857 113 N CB 1.314 39.825 38.487 0.041 0.000 1.376 113 N HN 0.773 nan 8.380 nan 0.000 0.526 114 P HA 0.114 nan 4.420 nan 0.000 0.272 114 P C -0.766 176.586 177.300 0.088 0.000 1.223 114 P CA -0.113 63.019 63.100 0.054 0.000 0.784 114 P CB 0.628 32.346 31.700 0.030 0.000 0.923 115 Y N 2.314 122.580 120.300 -0.056 0.000 2.624 115 Y HA 0.338 4.888 4.550 0.000 0.000 0.354 115 Y C 0.253 176.090 175.900 -0.105 0.000 1.051 115 Y CA -0.214 57.841 58.100 -0.076 0.000 1.377 115 Y CB -0.264 38.140 38.460 -0.093 0.000 1.168 115 Y HN 0.265 nan 8.280 nan 0.000 0.525 116 V N 3.828 123.582 119.914 -0.266 0.000 3.141 116 V HA 0.757 4.877 4.120 0.000 0.000 0.312 116 V C -2.936 172.916 176.094 -0.404 0.000 1.157 116 V CA -3.396 58.738 62.300 -0.276 0.000 1.041 116 V CB 1.965 33.694 31.823 -0.156 0.000 1.071 116 V HN 0.447 nan 8.190 nan 0.000 0.441 117 P HA 0.324 nan 4.420 nan 0.000 0.276 117 P C 0.464 177.348 177.300 -0.692 0.000 1.235 117 P CA 0.186 62.855 63.100 -0.719 0.000 0.772 117 P CB 1.137 32.174 31.700 -1.106 0.000 0.871 118 V N 0.316 119.995 119.914 -0.393 0.000 3.572 118 V HA 0.320 4.440 4.120 0.000 0.000 0.260 118 V C 0.262 176.478 176.094 0.203 0.000 1.324 118 V CA 0.516 62.773 62.300 -0.072 0.000 1.068 118 V CB -0.809 30.993 31.823 -0.035 0.000 0.837 118 V HN 0.566 nan 8.190 nan 0.000 0.450 119 H N -0.490 118.616 119.070 0.061 0.000 2.851 119 H HA 0.610 5.166 4.556 -0.000 0.000 0.372 119 H C -1.709 173.744 175.328 0.208 0.000 1.158 119 H CA -1.175 54.996 56.048 0.206 0.000 1.159 119 H CB 1.918 31.728 29.762 0.080 0.000 1.757 119 H HN 0.120 nan 8.280 nan 0.000 0.546 120 F N 4.344 124.096 119.950 -0.330 0.000 2.390 120 F HA 0.194 4.721 4.527 -0.001 0.000 0.361 120 F C 0.538 175.829 175.800 -0.849 0.000 1.124 120 F CA -0.123 57.535 58.000 -0.570 0.000 1.149 120 F CB 0.812 39.194 39.000 -1.030 0.000 1.160 120 F HN 0.824 nan 8.300 nan 0.000 0.501 121 D N 3.649 123.463 120.400 -0.977 0.000 2.197 121 D HA 0.350 4.990 4.640 0.000 0.000 0.212 121 D C -0.071 176.018 176.300 -0.351 0.000 0.963 121 D CA 1.272 54.894 54.000 -0.630 0.000 0.864 121 D CB 0.412 41.021 40.800 -0.319 0.000 1.009 121 D HN 0.606 nan 8.370 nan 0.000 0.479 122 A N -1.286 121.221 122.820 -0.522 0.000 2.490 122 A HA 0.562 4.882 4.320 0.000 0.000 0.292 122 A C -1.422 176.088 177.584 -0.123 0.000 1.047 122 A CA -0.188 51.765 52.037 -0.139 0.000 0.632 122 A CB 0.565 19.513 19.000 -0.086 0.000 1.323 122 A HN 0.257 nan 8.150 nan 0.000 0.448 123 S N -0.787 114.957 115.700 0.073 0.000 2.549 123 S HA 0.883 5.353 4.470 0.000 0.000 0.280 123 S C -0.887 173.767 174.600 0.089 0.000 1.109 123 S CA -0.094 58.173 58.200 0.113 0.000 0.905 123 S CB 1.354 64.693 63.200 0.231 0.000 1.081 123 S HN 2.355 nan 8.310 nan 0.000 0.477 124 V N 0.000 119.983 119.914 0.114 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.368 62.300 0.114 0.000 1.235 124 V CB 0.000 31.856 31.823 0.055 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556