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 2rat_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT 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 0.000 176.612 176.600 0.020 0.000 0.988 1 K CA 0.000 56.297 56.287 0.016 0.000 0.838 1 K CB 0.000 32.510 32.500 0.016 0.000 1.064 2 E N 2.325 122.538 120.200 0.022 0.000 2.529 2 E HA -0.017 4.333 4.350 0.001 0.000 0.259 2 E C -0.367 176.253 176.600 0.034 0.000 0.966 2 E CA 0.488 56.905 56.400 0.028 0.000 0.937 2 E CB 0.487 30.203 29.700 0.028 0.000 0.923 2 E HN 0.582 nan 8.360 nan 0.000 0.468 3 T N 1.404 115.982 114.554 0.038 0.000 2.813 3 T HA 0.315 4.665 4.350 0.001 0.000 0.297 3 T C 1.226 175.962 174.700 0.061 0.000 1.036 3 T CA -0.222 61.904 62.100 0.043 0.000 1.044 3 T CB 1.545 70.437 68.868 0.040 0.000 0.993 3 T HN 0.514 nan 8.240 nan 0.000 0.535 4 A N 1.521 124.378 122.820 0.060 0.000 1.908 4 A HA 0.140 4.460 4.320 0.001 0.000 0.218 4 A C 2.667 180.321 177.584 0.117 0.000 1.181 4 A CA 1.895 53.983 52.037 0.086 0.000 0.627 4 A CB -1.554 17.487 19.000 0.068 0.000 0.818 4 A HN 1.268 nan 8.150 nan 0.000 0.445 5 A N -0.221 122.648 122.820 0.082 0.000 1.902 5 A HA 0.162 4.483 4.320 0.001 0.000 0.217 5 A C 2.500 180.175 177.584 0.152 0.000 1.181 5 A CA 2.096 54.186 52.037 0.090 0.000 0.623 5 A CB -0.972 18.048 19.000 0.034 0.000 0.818 5 A HN 1.056 nan 8.150 nan 0.000 0.443 6 A N -0.334 122.551 122.820 0.107 0.000 1.898 6 A HA -0.138 4.182 4.320 0.001 0.000 0.216 6 A C 2.127 179.778 177.584 0.110 0.000 1.181 6 A CA 1.897 53.993 52.037 0.099 0.000 0.620 6 A CB -0.445 18.593 19.000 0.063 0.000 0.819 6 A HN 0.542 nan 8.150 nan 0.000 0.442 7 K N -1.392 119.075 120.400 0.112 0.000 2.103 7 K HA -0.183 4.137 4.320 0.001 0.000 0.207 7 K C 1.780 178.447 176.600 0.111 0.000 1.048 7 K CA 1.716 58.055 56.287 0.088 0.000 0.930 7 K CB -0.332 32.221 32.500 0.090 0.000 0.716 7 K HN 0.436 nan 8.250 nan 0.000 0.444 8 F N 2.157 122.160 119.950 0.089 0.000 2.102 8 F HA -0.155 4.373 4.527 0.001 0.000 0.298 8 F C 1.825 177.706 175.800 0.134 0.000 1.105 8 F CA 1.673 59.781 58.000 0.180 0.000 1.239 8 F CB -0.045 39.047 39.000 0.152 0.000 0.991 8 F HN 0.110 nan 8.300 nan 0.000 0.474 9 E N -0.024 120.346 120.200 0.284 0.000 2.077 9 E HA -0.263 4.088 4.350 0.001 0.000 0.193 9 E C 2.350 178.952 176.600 0.002 0.000 0.989 9 E CA 1.227 57.723 56.400 0.160 0.000 0.800 9 E CB -0.324 29.477 29.700 0.168 0.000 0.746 9 E HN 0.406 nan 8.360 nan 0.000 0.452 10 R N 0.920 121.415 120.500 -0.008 0.000 2.092 10 R HA -0.155 4.186 4.340 0.001 0.000 0.231 10 R C 2.192 178.408 176.300 -0.140 0.000 1.119 10 R CA 1.457 57.529 56.100 -0.046 0.000 0.970 10 R CB 0.110 30.392 30.300 -0.030 0.000 0.864 10 R HN 0.204 nan 8.270 nan 0.000 0.440 11 Q N -1.487 118.125 119.800 -0.314 0.000 2.137 11 Q HA -0.081 4.259 4.340 0.001 0.000 0.198 11 Q C 1.207 176.571 176.000 -1.060 0.000 0.960 11 Q CA 0.898 56.286 55.803 -0.691 0.000 0.847 11 Q CB 0.338 28.457 28.738 -1.032 0.000 0.915 11 Q HN 0.582 nan 8.270 nan 0.000 0.448 12 H N -1.870 116.857 119.070 -0.572 0.000 3.046 12 H HA 0.251 4.808 4.556 0.000 0.000 0.262 12 H C 0.267 175.390 175.328 -0.342 0.000 1.044 12 H CA 0.061 55.683 56.048 -0.710 0.000 1.209 12 H CB 0.866 29.948 29.762 -1.132 0.000 1.507 12 H HN 0.108 nan 8.280 nan 0.000 0.507 13 M N 1.261 120.821 119.600 -0.066 0.000 2.264 13 M HA 0.200 4.680 4.480 0.001 0.000 0.352 13 M C -0.467 175.880 176.300 0.078 0.000 1.173 13 M CA -0.158 55.170 55.300 0.046 0.000 1.075 13 M CB 1.659 34.312 32.600 0.089 0.000 1.621 13 M HN -0.036 nan 8.290 nan 0.000 0.457 14 D N 0.828 121.237 120.400 0.016 0.000 2.714 14 D HA 0.286 4.926 4.640 0.001 0.000 0.264 14 D C 0.043 176.362 176.300 0.032 0.000 1.231 14 D CA -0.026 53.965 54.000 -0.016 0.000 0.802 14 D CB 0.677 41.424 40.800 -0.089 0.000 1.319 14 D HN 0.428 nan 8.370 nan 0.000 0.528 15 S N -0.442 115.290 115.700 0.053 0.000 2.555 15 S HA -0.103 4.367 4.470 0.001 0.000 0.230 15 S C 1.900 176.546 174.600 0.077 0.000 0.978 15 S CA 0.834 59.078 58.200 0.073 0.000 0.934 15 S CB 0.065 63.302 63.200 0.062 0.000 0.766 15 S HN 0.542 nan 8.310 nan 0.000 0.533 16 S N 1.249 116.992 115.700 0.072 0.000 2.527 16 S HA 0.022 4.492 4.470 0.001 0.000 0.222 16 S C 0.866 175.513 174.600 0.079 0.000 0.985 16 S CA 0.423 58.659 58.200 0.060 0.000 0.921 16 S CB -0.306 62.914 63.200 0.034 0.000 0.772 16 S HN 0.524 nan 8.310 nan 0.000 0.529 17 T N -1.030 113.609 114.554 0.143 0.000 2.906 17 T HA 0.599 4.949 4.350 0.001 0.000 0.295 17 T C 0.635 175.417 174.700 0.137 0.000 1.061 17 T CA -0.084 62.098 62.100 0.137 0.000 1.000 17 T CB 1.767 70.740 68.868 0.173 0.000 1.103 17 T HN 0.146 nan 8.240 nan 0.000 0.486 18 S N 0.577 116.252 115.700 -0.042 0.000 2.501 18 S HA 0.608 5.078 4.470 0.001 0.000 0.220 18 S C 0.818 175.174 174.600 -0.405 0.000 0.997 18 S CA 0.132 58.269 58.200 -0.105 0.000 0.919 18 S CB -0.383 62.775 63.200 -0.070 0.000 0.778 18 S HN 1.601 nan 8.310 nan 0.000 0.523 19 A N 0.200 122.589 122.820 -0.718 0.000 2.456 19 A HA 0.744 5.065 4.320 0.001 0.000 0.294 19 A C -0.950 176.140 177.584 -0.823 0.000 1.057 19 A CA -0.541 50.840 52.037 -1.094 0.000 0.623 19 A CB -0.110 18.596 19.000 -0.490 0.000 1.338 19 A HN 1.045 nan 8.150 nan 0.000 0.464 20 A N 0.481 122.856 122.820 -0.742 0.000 2.454 20 A HA 0.510 4.830 4.320 0.001 0.000 0.260 20 A C 1.209 178.641 177.584 -0.252 0.000 1.106 20 A CA 0.558 52.205 52.037 -0.650 0.000 0.780 20 A CB -0.295 18.365 19.000 -0.568 0.000 1.044 20 A HN 2.052 nan 8.150 nan 0.000 0.498 21 S N 1.163 116.807 115.700 -0.093 0.000 2.524 21 S HA 0.282 4.753 4.470 0.001 0.000 0.216 21 S C 0.614 175.212 174.600 -0.004 0.000 0.987 21 S CA 0.513 58.689 58.200 -0.040 0.000 0.909 21 S CB -0.489 62.707 63.200 -0.007 0.000 0.781 21 S HN 1.853 nan 8.310 nan 0.000 0.521 22 S N 0.202 115.920 115.700 0.030 0.000 2.611 22 S HA 0.465 4.936 4.470 0.001 0.000 0.268 22 S C 0.603 175.243 174.600 0.067 0.000 1.156 22 S CA -0.059 58.164 58.200 0.039 0.000 0.817 22 S CB 0.812 64.036 63.200 0.041 0.000 1.122 22 S HN 0.357 nan 8.310 nan 0.000 0.466 23 S N 0.915 116.647 115.700 0.054 0.000 2.442 23 S HA -0.080 4.391 4.470 0.001 0.000 0.236 23 S C 1.022 175.680 174.600 0.097 0.000 1.007 23 S CA 1.011 59.252 58.200 0.069 0.000 0.965 23 S CB -0.804 62.426 63.200 0.050 0.000 0.773 23 S HN 0.678 nan 8.310 nan 0.000 0.504 24 N N 0.497 119.247 118.700 0.084 0.000 2.461 24 N HA 0.107 4.848 4.740 0.001 0.000 0.188 24 N C 0.883 176.442 175.510 0.081 0.000 1.134 24 N CA 0.170 53.264 53.050 0.074 0.000 0.878 24 N CB -0.416 38.093 38.487 0.037 0.000 0.972 24 N HN 0.620 nan 8.380 nan 0.000 0.456 25 Y N 1.127 121.420 120.300 -0.010 0.000 2.081 25 Y HA -0.353 4.197 4.550 0.001 0.000 0.280 25 Y C 2.329 178.189 175.900 -0.067 0.000 1.163 25 Y CA 1.691 59.762 58.100 -0.049 0.000 1.135 25 Y CB -0.547 37.891 38.460 -0.036 0.000 0.970 25 Y HN 0.067 nan 8.280 nan 0.000 0.498 26 c N 1.007 119.714 118.600 0.177 0.000 2.413 26 c HA -0.229 4.341 4.570 0.001 0.000 0.277 26 c C 2.540 176.608 174.090 -0.036 0.000 1.228 26 c CA 1.396 57.766 56.329 0.067 0.000 1.731 26 c CB -1.465 41.166 42.510 0.200 0.000 2.042 26 c HN 0.664 nan 8.230 nan 0.000 0.468 27 N N 0.806 119.561 118.700 0.091 0.000 2.061 27 N HA -0.181 4.559 4.740 0.001 0.000 0.193 27 N C 1.738 177.230 175.510 -0.030 0.000 1.030 27 N CA 1.584 54.699 53.050 0.108 0.000 0.856 27 N CB -0.628 37.921 38.487 0.102 0.000 1.023 27 N HN 0.686 nan 8.380 nan 0.000 0.424 28 Q N -0.283 119.444 119.800 -0.122 0.000 2.016 28 Q HA 0.032 4.372 4.340 0.001 0.000 0.200 28 Q C 2.060 177.890 176.000 -0.283 0.000 0.978 28 Q CA 1.026 56.717 55.803 -0.186 0.000 0.833 28 Q CB -0.069 28.542 28.738 -0.212 0.000 0.895 28 Q HN 0.310 nan 8.270 nan 0.000 0.427 29 M N -0.211 119.098 119.600 -0.484 0.000 2.175 29 M HA -0.071 4.409 4.480 0.001 0.000 0.264 29 M C 2.107 178.246 176.300 -0.269 0.000 1.063 29 M CA 1.194 56.136 55.300 -0.597 0.000 1.119 29 M CB -0.613 31.181 32.600 -1.344 0.000 1.377 29 M HN 0.306 nan 8.290 nan 0.000 0.415 30 M N 0.024 119.511 119.600 -0.188 0.000 2.159 30 M HA -0.185 4.296 4.480 0.001 0.000 0.263 30 M C 2.102 178.361 176.300 -0.069 0.000 1.063 30 M CA 1.537 56.753 55.300 -0.140 0.000 1.110 30 M CB -1.252 31.082 32.600 -0.443 0.000 1.374 30 M HN 0.289 nan 8.290 nan 0.000 0.411 31 K N 0.367 120.729 120.400 -0.063 0.000 2.031 31 K HA -0.112 4.208 4.320 0.001 0.000 0.205 31 K C 2.156 178.724 176.600 -0.054 0.000 1.049 31 K CA 1.779 58.047 56.287 -0.032 0.000 0.939 31 K CB -0.009 32.474 32.500 -0.029 0.000 0.717 31 K HN 0.340 nan 8.250 nan 0.000 0.438 32 S N 0.459 116.103 115.700 -0.093 0.000 2.419 32 S HA -0.063 4.407 4.470 0.001 0.000 0.233 32 S C 1.629 176.182 174.600 -0.077 0.000 1.016 32 S CA 0.554 58.697 58.200 -0.094 0.000 0.974 32 S CB -0.161 62.957 63.200 -0.136 0.000 0.786 32 S HN 0.249 nan 8.310 nan 0.000 0.492 33 R N 1.410 121.867 120.500 -0.071 0.000 2.317 33 R HA 0.243 4.583 4.340 0.001 0.000 0.208 33 R C -0.106 176.174 176.300 -0.033 0.000 0.914 33 R CA 0.173 56.248 56.100 -0.042 0.000 1.060 33 R CB -0.889 29.411 30.300 0.001 0.000 1.015 33 R HN 0.465 nan 8.270 nan 0.000 0.498 34 N N 0.386 119.070 118.700 -0.026 0.000 2.776 34 N HA -0.159 4.581 4.740 0.001 0.000 0.249 34 N C 0.365 175.874 175.510 -0.001 0.000 1.111 34 N CA 0.586 53.632 53.050 -0.007 0.000 0.711 34 N CB -1.675 36.809 38.487 -0.005 0.000 1.065 34 N HN 0.287 nan 8.380 nan 0.000 0.556 35 L N -0.412 120.805 121.223 -0.011 0.000 2.592 35 L HA 0.114 4.454 4.340 0.001 0.000 0.227 35 L C 1.712 178.614 176.870 0.055 0.000 1.127 35 L CA 1.325 56.156 54.840 -0.015 0.000 0.884 35 L CB -0.041 41.969 42.059 -0.081 0.000 1.065 35 L HN 0.319 nan 8.230 nan 0.000 0.457 36 T N -5.303 109.302 114.554 0.085 0.000 3.091 36 T HA 0.069 4.419 4.350 0.001 0.000 0.277 36 T C 1.401 176.230 174.700 0.215 0.000 0.996 36 T CA -0.382 61.823 62.100 0.175 0.000 0.897 36 T CB 0.385 69.360 68.868 0.179 0.000 1.109 36 T HN 0.085 nan 8.240 nan 0.000 0.534 37 K N 1.575 122.062 120.400 0.145 0.000 2.026 37 K HA -0.140 4.181 4.320 0.001 0.000 0.208 37 K C 1.093 177.848 176.600 0.259 0.000 1.048 37 K CA 2.143 58.523 56.287 0.155 0.000 0.929 37 K CB -0.031 32.517 32.500 0.080 0.000 0.713 37 K HN 0.203 nan 8.250 nan 0.000 0.439 38 D N -0.179 120.317 120.400 0.160 0.000 2.388 38 D HA 0.043 4.684 4.640 0.001 0.000 0.208 38 D C 0.148 176.292 176.300 -0.260 0.000 1.035 38 D CA 0.390 54.405 54.000 0.025 0.000 0.875 38 D CB 0.476 41.265 40.800 -0.019 0.000 0.984 38 D HN 0.371 nan 8.370 nan 0.000 0.508 39 R N -1.457 118.977 120.500 -0.109 0.000 2.741 39 R HA 0.416 4.756 4.340 0.001 0.000 0.276 39 R C -1.485 174.895 176.300 0.135 0.000 1.028 39 R CA -0.767 55.202 56.100 -0.218 0.000 0.865 39 R CB 0.212 30.393 30.300 -0.198 0.000 1.268 39 R HN -0.175 nan 8.270 nan 0.000 0.475 40 c N 1.791 120.497 118.600 0.176 0.000 2.349 40 c HA 0.296 4.866 4.570 0.001 0.000 0.348 40 c C 0.528 174.725 174.090 0.179 0.000 1.223 40 c CA -0.406 56.057 56.329 0.224 0.000 1.746 40 c CB -0.237 42.372 42.510 0.165 0.000 2.360 40 c HN 0.692 nan 8.230 nan 0.000 0.533 41 K N 6.243 126.765 120.400 0.203 0.000 2.416 41 K HA 0.076 4.396 4.320 0.001 0.000 0.283 41 K C -1.081 175.663 176.600 0.241 0.000 1.037 41 K CA -0.762 55.609 56.287 0.139 0.000 0.995 41 K CB 0.901 33.435 32.500 0.058 0.000 0.938 41 K HN 0.393 nan 8.250 nan 0.000 0.475 42 P HA -0.152 nan 4.420 nan 0.000 0.215 42 P C 0.298 177.731 177.300 0.220 0.000 1.157 42 P CA 1.027 64.228 63.100 0.168 0.000 0.863 42 P CB -0.081 31.673 31.700 0.090 0.000 0.787 43 V N -3.873 116.125 119.914 0.139 0.000 3.007 43 V HA 0.834 4.954 4.120 0.001 0.000 0.311 43 V C -1.276 174.809 176.094 -0.015 0.000 1.120 43 V CA -1.140 61.214 62.300 0.091 0.000 0.980 43 V CB 1.791 33.658 31.823 0.073 0.000 1.033 43 V HN 0.062 nan 8.190 nan 0.000 0.429 44 N N 0.205 118.846 118.700 -0.099 0.000 2.815 44 N HA 0.650 5.391 4.740 0.001 0.000 0.253 44 N C -1.320 173.968 175.510 -0.369 0.000 1.202 44 N CA -0.132 52.751 53.050 -0.280 0.000 0.925 44 N CB 2.638 40.846 38.487 -0.465 0.000 1.622 44 N HN 0.993 nan 8.380 nan 0.000 0.497 45 T N 1.915 116.136 114.554 -0.556 0.000 2.856 45 T HA 0.582 4.932 4.350 0.001 0.000 0.283 45 T C -1.109 173.119 174.700 -0.786 0.000 1.008 45 T CA -0.191 61.532 62.100 -0.629 0.000 0.997 45 T CB 0.371 68.651 68.868 -0.980 0.000 0.992 45 T HN 0.250 nan 8.240 nan 0.000 0.454 46 F N 1.445 121.228 119.950 -0.278 0.000 2.469 46 F HA 0.604 5.132 4.527 0.000 0.000 0.332 46 F C -0.070 175.524 175.800 -0.343 0.000 1.103 46 F CA -0.976 56.856 58.000 -0.280 0.000 0.979 46 F CB 1.571 40.471 39.000 -0.168 0.000 1.137 46 F HN 0.160 nan 8.300 nan 0.000 0.463 47 V N 3.194 123.033 119.914 -0.124 0.000 2.384 47 V HA 0.236 4.356 4.120 0.001 0.000 0.287 47 V C -0.153 175.860 176.094 -0.135 0.000 1.020 47 V CA -0.865 61.389 62.300 -0.077 0.000 0.850 47 V CB 1.088 32.956 31.823 0.074 0.000 0.987 47 V HN 0.664 nan 8.190 nan 0.000 0.436 48 H N 4.481 123.595 119.070 0.073 0.000 2.680 48 H HA 0.462 5.019 4.556 0.001 0.000 0.224 48 H C -0.243 175.113 175.328 0.046 0.000 1.866 48 H CA -0.097 55.979 56.048 0.047 0.000 1.302 48 H CB 0.334 30.094 29.762 -0.003 0.000 1.709 48 H HN 0.644 nan 8.280 nan 0.000 0.537 49 E N 0.595 120.870 120.200 0.126 0.000 2.458 49 E HA 0.169 4.519 4.350 0.001 0.000 0.278 49 E C -0.123 176.530 176.600 0.089 0.000 1.004 49 E CA -0.770 55.691 56.400 0.102 0.000 0.823 49 E CB 1.694 31.453 29.700 0.099 0.000 1.396 49 E HN 0.369 nan 8.360 nan 0.000 0.463 50 S N 0.045 115.790 115.700 0.075 0.000 2.584 50 S HA 0.030 4.501 4.470 0.001 0.000 0.270 50 S C 1.189 175.836 174.600 0.077 0.000 1.346 50 S CA -0.449 57.791 58.200 0.067 0.000 1.018 50 S CB 0.545 63.777 63.200 0.054 0.000 0.899 50 S HN 0.548 nan 8.310 nan 0.000 0.542 51 L N 2.495 123.764 121.223 0.076 0.000 2.046 51 L HA 0.064 4.404 4.340 0.001 0.000 0.208 51 L C 2.579 179.487 176.870 0.064 0.000 1.077 51 L CA 2.403 57.296 54.840 0.088 0.000 0.747 51 L CB -1.582 40.526 42.059 0.082 0.000 0.896 51 L HN 0.949 nan 8.230 nan 0.000 0.432 52 A N -0.776 122.072 122.820 0.046 0.000 1.933 52 A HA -0.220 4.101 4.320 0.001 0.000 0.218 52 A C 1.964 179.564 177.584 0.028 0.000 1.175 52 A CA 1.847 53.902 52.037 0.030 0.000 0.628 52 A CB -0.849 18.167 19.000 0.027 0.000 0.814 52 A HN 0.536 nan 8.150 nan 0.000 0.444 53 D N -0.316 120.109 120.400 0.043 0.000 2.144 53 D HA -0.099 4.541 4.640 0.001 0.000 0.199 53 D C 1.999 178.323 176.300 0.039 0.000 0.984 53 D CA 1.411 55.438 54.000 0.044 0.000 0.834 53 D CB -0.341 40.493 40.800 0.056 0.000 0.955 53 D HN 0.254 nan 8.370 nan 0.000 0.465 54 V N 0.552 120.502 119.914 0.059 0.000 2.379 54 V HA -0.200 3.921 4.120 0.001 0.000 0.245 54 V C 2.388 178.467 176.094 -0.024 0.000 1.044 54 V CA 1.334 63.673 62.300 0.065 0.000 1.036 54 V CB -0.514 31.414 31.823 0.174 0.000 0.664 54 V HN 0.152 nan 8.190 nan 0.000 0.453 55 Q N 0.096 119.878 119.800 -0.030 0.000 2.181 55 Q HA -0.182 4.158 4.340 0.001 0.000 0.205 55 Q C 2.366 178.298 176.000 -0.114 0.000 0.980 55 Q CA 1.715 57.459 55.803 -0.097 0.000 0.862 55 Q CB -0.432 28.271 28.738 -0.058 0.000 0.905 55 Q HN 0.679 nan 8.270 nan 0.000 0.429 56 A N 0.260 123.042 122.820 -0.065 0.000 2.019 56 A HA -0.135 4.186 4.320 0.001 0.000 0.219 56 A C 2.217 179.732 177.584 -0.115 0.000 1.164 56 A CA 1.128 53.128 52.037 -0.062 0.000 0.644 56 A CB -0.531 18.461 19.000 -0.014 0.000 0.805 56 A HN 0.235 nan 8.150 nan 0.000 0.449 57 V N -0.822 119.016 119.914 -0.128 0.000 2.688 57 V HA -0.325 3.796 4.120 0.001 0.000 0.256 57 V C 2.341 178.279 176.094 -0.261 0.000 1.084 57 V CA 1.720 63.918 62.300 -0.171 0.000 1.103 57 V CB -1.385 30.370 31.823 -0.112 0.000 0.688 57 V HN 0.717 nan 8.190 nan 0.000 0.480 58 c N 0.855 119.242 118.600 -0.355 0.000 2.430 58 c HA -0.057 4.513 4.570 0.001 0.000 0.288 58 c C 2.254 175.903 174.090 -0.735 0.000 1.448 58 c CA 1.214 57.144 56.329 -0.665 0.000 1.784 58 c CB -1.471 40.721 42.510 -0.530 0.000 1.776 58 c HN 0.736 nan 8.230 nan 0.000 0.547 59 S N -1.490 113.990 115.700 -0.368 0.000 2.741 59 S HA 0.284 4.754 4.470 0.001 0.000 0.247 59 S C 0.038 174.563 174.600 -0.124 0.000 1.050 59 S CA -0.507 57.571 58.200 -0.202 0.000 1.025 59 S CB -0.019 63.134 63.200 -0.078 0.000 0.897 59 S HN 0.689 nan 8.310 nan 0.000 0.508 60 Q N 1.093 120.754 119.800 -0.231 0.000 2.997 60 Q HA 0.452 4.792 4.340 0.001 0.000 0.195 60 Q C -0.517 175.385 176.000 -0.164 0.000 1.138 60 Q CA -0.999 54.497 55.803 -0.512 0.000 0.552 60 Q CB 0.144 28.230 28.738 -1.087 0.000 4.881 60 Q HN 0.140 nan 8.270 nan 0.000 0.330 61 K N 2.354 122.597 120.400 -0.263 0.000 2.363 61 K HA 0.028 4.349 4.320 0.001 0.000 0.289 61 K C -0.366 176.261 176.600 0.045 0.000 1.063 61 K CA 0.147 56.458 56.287 0.041 0.000 0.967 61 K CB -0.172 32.376 32.500 0.079 0.000 0.987 61 K HN 0.421 nan 8.250 nan 0.000 0.473 62 N N 3.041 121.774 118.700 0.054 0.000 2.441 62 N HA 0.117 4.857 4.740 0.001 0.000 0.251 62 N C -1.305 174.078 175.510 -0.212 0.000 1.242 62 N CA 0.158 53.069 53.050 -0.232 0.000 0.898 62 N CB 0.631 39.034 38.487 -0.140 0.000 1.100 62 N HN 0.309 nan 8.380 nan 0.000 0.443 63 V N 1.395 121.124 119.914 -0.308 0.000 3.023 63 V HA 0.502 4.622 4.120 0.001 0.000 0.294 63 V C -0.906 175.070 176.094 -0.197 0.000 1.324 63 V CA -0.684 61.503 62.300 -0.188 0.000 0.979 63 V CB 1.589 33.327 31.823 -0.141 0.000 1.093 63 V HN 0.912 nan 8.190 nan 0.000 0.434 64 A N 4.579 127.320 122.820 -0.130 0.000 2.462 64 A HA 0.496 4.816 4.320 0.001 0.000 0.243 64 A C 0.525 178.052 177.584 -0.094 0.000 1.076 64 A CA 0.142 52.115 52.037 -0.107 0.000 0.773 64 A CB -0.087 18.871 19.000 -0.069 0.000 1.010 64 A HN 1.171 nan 8.150 nan 0.000 0.493 65 c N 1.701 120.254 118.600 -0.078 0.000 2.705 65 c HA 0.143 4.714 4.570 0.001 0.000 0.382 65 c C 2.151 176.228 174.090 -0.022 0.000 1.322 65 c CA -0.447 55.856 56.329 -0.042 0.000 2.290 65 c CB 0.029 42.534 42.510 -0.008 0.000 2.650 65 c HN 1.056 nan 8.230 nan 0.000 0.695 66 K N 1.658 122.059 120.400 0.002 0.000 2.089 66 K HA -0.197 4.123 4.320 0.001 0.000 0.210 66 K C 1.651 178.253 176.600 0.003 0.000 1.048 66 K CA 2.126 58.418 56.287 0.008 0.000 0.926 66 K CB -0.222 32.298 32.500 0.033 0.000 0.714 66 K HN 0.788 nan 8.250 nan 0.000 0.448 67 N N -0.417 118.285 118.700 0.003 0.000 2.461 67 N HA -0.040 4.701 4.740 0.001 0.000 0.188 67 N C 0.966 176.464 175.510 -0.021 0.000 1.134 67 N CA 1.238 54.280 53.050 -0.012 0.000 0.878 67 N CB 0.634 39.105 38.487 -0.027 0.000 0.972 67 N HN 0.319 nan 8.380 nan 0.000 0.456 68 G N -0.510 108.275 108.800 -0.024 0.000 2.213 68 G HA2 -0.279 3.682 3.960 0.001 0.000 0.236 68 G HA3 -0.279 3.682 3.960 0.001 0.000 0.236 68 G C -0.179 174.700 174.900 -0.036 0.000 0.991 68 G CA 0.071 45.154 45.100 -0.029 0.000 0.629 68 G HN 0.501 nan 8.290 nan 0.000 0.517 69 Q N 0.482 120.259 119.800 -0.038 0.000 2.432 69 Q HA 0.414 4.755 4.340 0.001 0.000 0.264 69 Q C 1.523 177.490 176.000 -0.056 0.000 1.035 69 Q CA 0.951 56.731 55.803 -0.038 0.000 0.908 69 Q CB 0.487 29.203 28.738 -0.036 0.000 1.280 69 Q HN 0.499 nan 8.270 nan 0.000 0.455 70 T N -2.377 112.147 114.554 -0.050 0.000 3.186 70 T HA 0.042 4.393 4.350 0.001 0.000 0.257 70 T C 0.417 175.045 174.700 -0.119 0.000 1.029 70 T CA -0.368 61.681 62.100 -0.086 0.000 0.916 70 T CB -0.128 68.706 68.868 -0.056 0.000 1.041 70 T HN 0.613 nan 8.240 nan 0.000 0.562 71 N N 0.527 119.183 118.700 -0.073 0.000 2.376 71 N HA 0.156 4.896 4.740 0.001 0.000 0.249 71 N C -0.450 174.980 175.510 -0.134 0.000 1.140 71 N CA -0.461 52.584 53.050 -0.009 0.000 0.870 71 N CB -0.738 37.849 38.487 0.167 0.000 1.124 71 N HN 0.277 nan 8.380 nan 0.000 0.505 72 c N 0.468 118.838 118.600 -0.383 0.000 2.358 72 c HA 0.623 5.193 4.570 0.001 0.000 0.354 72 c C -0.755 172.843 174.090 -0.821 0.000 1.183 72 c CA -0.315 55.803 56.329 -0.352 0.000 2.150 72 c CB -0.051 42.341 42.510 -0.197 0.000 2.361 72 c HN 0.455 nan 8.230 nan 0.000 0.535 73 Y N 0.514 120.741 120.300 -0.122 0.000 2.470 73 Y HA 0.461 5.011 4.550 0.000 0.000 0.341 73 Y C -0.166 175.635 175.900 -0.165 0.000 1.021 73 Y CA -0.507 57.511 58.100 -0.137 0.000 1.025 73 Y CB 1.161 39.530 38.460 -0.151 0.000 1.266 73 Y HN 0.603 nan 8.280 nan 0.000 0.448 74 Q N 2.257 122.030 119.800 -0.045 0.000 2.307 74 Q HA 0.504 4.844 4.340 0.001 0.000 0.262 74 Q C -0.544 175.398 176.000 -0.095 0.000 0.961 74 Q CA -0.859 54.902 55.803 -0.070 0.000 0.882 74 Q CB 1.329 30.020 28.738 -0.079 0.000 1.264 74 Q HN 0.811 nan 8.270 nan 0.000 0.446 75 S N 3.315 118.997 115.700 -0.030 0.000 2.549 75 S HA 0.001 4.472 4.470 0.001 0.000 0.286 75 S C 0.480 175.157 174.600 0.129 0.000 1.314 75 S CA -0.280 57.915 58.200 -0.009 0.000 1.062 75 S CB 0.309 63.555 63.200 0.077 0.000 0.865 75 S HN 0.659 nan 8.310 nan 0.000 0.498 76 Y N 2.442 122.817 120.300 0.126 0.000 2.181 76 Y HA 0.014 4.564 4.550 0.000 0.000 0.288 76 Y C 1.759 177.792 175.900 0.222 0.000 1.146 76 Y CA 0.597 58.768 58.100 0.119 0.000 1.164 76 Y CB -0.803 37.701 38.460 0.074 0.000 0.982 76 Y HN 0.587 nan 8.280 nan 0.000 0.515 77 S N -0.397 115.509 115.700 0.343 0.000 2.608 77 S HA 0.356 4.826 4.470 0.001 0.000 0.291 77 S C 0.287 174.890 174.600 0.005 0.000 1.146 77 S CA -0.681 57.640 58.200 0.202 0.000 1.043 77 S CB 1.276 64.544 63.200 0.114 0.000 1.037 77 S HN 0.329 nan 8.310 nan 0.000 0.520 78 T N 0.306 114.707 114.554 -0.255 0.000 2.813 78 T HA 0.615 4.966 4.350 0.001 0.000 0.297 78 T C -0.186 174.440 174.700 -0.124 0.000 1.036 78 T CA -0.458 61.387 62.100 -0.425 0.000 1.044 78 T CB 0.099 68.744 68.868 -0.371 0.000 0.993 78 T HN 0.499 nan 8.240 nan 0.000 0.535 79 M N 1.295 120.853 119.600 -0.071 0.000 2.550 79 M HA 0.365 4.845 4.480 0.001 0.000 0.292 79 M C -0.153 176.170 176.300 0.038 0.000 1.221 79 M CA -0.898 54.412 55.300 0.017 0.000 0.873 79 M CB 2.709 35.349 32.600 0.067 0.000 1.727 79 M HN 0.756 nan 8.290 nan 0.000 0.459 80 S N 3.312 119.053 115.700 0.068 0.000 2.455 80 S HA 0.579 5.049 4.470 0.001 0.000 0.278 80 S C -0.593 174.131 174.600 0.207 0.000 1.216 80 S CA -0.601 57.654 58.200 0.091 0.000 1.055 80 S CB -0.315 62.918 63.200 0.056 0.000 0.939 80 S HN 0.554 nan 8.310 nan 0.000 0.494 81 I N 1.728 122.405 120.570 0.179 0.000 3.145 81 I HA 0.735 4.905 4.170 0.001 0.000 0.313 81 I C -0.734 175.493 176.117 0.182 0.000 1.122 81 I CA -0.849 60.569 61.300 0.197 0.000 0.987 81 I CB 2.303 40.360 38.000 0.096 0.000 1.236 81 I HN 0.334 nan 8.210 nan 0.000 0.453 82 T N 1.444 116.083 114.554 0.142 0.000 2.848 82 T HA 0.291 4.642 4.350 0.001 0.000 0.285 82 T C -1.307 173.448 174.700 0.092 0.000 0.995 82 T CA -0.324 61.847 62.100 0.119 0.000 0.970 82 T CB 1.298 70.241 68.868 0.126 0.000 0.976 82 T HN 0.683 nan 8.240 nan 0.000 0.441 83 D N 2.159 122.603 120.400 0.073 0.000 2.256 83 D HA 0.392 5.032 4.640 0.001 0.000 0.240 83 D C -0.804 175.554 176.300 0.096 0.000 1.062 83 D CA -0.342 53.687 54.000 0.049 0.000 0.832 83 D CB 1.090 41.917 40.800 0.045 0.000 1.135 83 D HN 0.476 nan 8.370 nan 0.000 0.484 84 c N 4.571 123.216 118.600 0.075 0.000 2.379 84 c HA 0.645 5.216 4.570 0.001 0.000 0.323 84 c C -0.178 174.024 174.090 0.186 0.000 1.262 84 c CA -0.842 55.567 56.329 0.132 0.000 1.581 84 c CB 0.589 43.107 42.510 0.012 0.000 2.221 84 c HN 0.546 nan 8.230 nan 0.000 0.497 85 R N 1.971 122.656 120.500 0.308 0.000 2.604 85 R HA 0.438 4.778 4.340 0.001 0.000 0.281 85 R C -1.002 175.439 176.300 0.234 0.000 1.020 85 R CA -0.616 55.644 56.100 0.266 0.000 0.899 85 R CB 1.679 32.061 30.300 0.136 0.000 1.205 85 R HN 0.709 nan 8.270 nan 0.000 0.450 86 E N 1.749 121.998 120.200 0.082 0.000 2.436 86 E HA -0.004 4.347 4.350 0.001 0.000 0.262 86 E C 0.319 176.847 176.600 -0.120 0.000 1.063 86 E CA 0.498 56.740 56.400 -0.264 0.000 0.944 86 E CB 0.697 30.240 29.700 -0.262 0.000 0.950 86 E HN 0.567 nan 8.360 nan 0.000 0.444 87 T N -1.138 113.319 114.554 -0.161 0.000 2.847 87 T HA 0.265 4.615 4.350 0.001 0.000 0.279 87 T C 1.281 175.937 174.700 -0.073 0.000 0.984 87 T CA -0.433 61.622 62.100 -0.075 0.000 0.988 87 T CB 1.431 70.263 68.868 -0.059 0.000 1.040 87 T HN 0.487 nan 8.240 nan 0.000 0.528 88 G N -0.013 108.763 108.800 -0.039 0.000 2.471 88 G HA2 -0.080 3.881 3.960 0.001 0.000 0.219 88 G HA3 -0.080 3.881 3.960 0.001 0.000 0.219 88 G C 1.526 176.404 174.900 -0.038 0.000 1.125 88 G CA 0.402 45.483 45.100 -0.031 0.000 0.775 88 G HN 0.675 nan 8.290 nan 0.000 0.548 89 S N -0.152 115.522 115.700 -0.044 0.000 2.527 89 S HA 0.151 4.621 4.470 0.001 0.000 0.222 89 S C 1.402 175.966 174.600 -0.059 0.000 0.985 89 S CA -0.092 58.082 58.200 -0.042 0.000 0.921 89 S CB 0.013 63.192 63.200 -0.035 0.000 0.772 89 S HN 0.324 nan 8.310 nan 0.000 0.529 90 S N 2.285 117.927 115.700 -0.095 0.000 2.544 90 S HA 0.137 4.607 4.470 0.001 0.000 0.290 90 S C -0.292 174.270 174.600 -0.062 0.000 1.276 90 S CA 0.174 58.299 58.200 -0.126 0.000 1.075 90 S CB 0.083 63.141 63.200 -0.237 0.000 0.849 90 S HN 0.376 nan 8.310 nan 0.000 0.494 91 K N 4.393 124.770 120.400 -0.038 0.000 2.619 91 K HA 0.144 4.465 4.320 0.001 0.000 0.251 91 K C -1.428 175.197 176.600 0.041 0.000 0.987 91 K CA -0.724 55.571 56.287 0.013 0.000 0.844 91 K CB 0.831 33.334 32.500 0.004 0.000 1.237 91 K HN 0.705 nan 8.250 nan 0.000 0.447 92 Y N 5.914 126.199 120.300 -0.024 0.000 2.904 92 Y HA -0.036 4.514 4.550 0.001 0.000 0.336 92 Y C -1.408 174.488 175.900 -0.007 0.000 1.263 92 Y CA -0.318 57.777 58.100 -0.009 0.000 1.547 92 Y CB 0.858 39.317 38.460 -0.002 0.000 1.272 92 Y HN 0.550 nan 8.280 nan 0.000 0.596 93 P HA -0.019 nan 4.420 nan 0.000 0.245 93 P C -0.639 176.425 177.300 -0.393 0.000 1.206 93 P CA 0.581 63.066 63.100 -1.026 0.000 0.781 93 P CB 0.322 31.505 31.700 -0.862 0.000 0.994 94 N N 0.792 119.370 118.700 -0.202 0.000 3.050 94 N HA 0.062 4.802 4.740 0.001 0.000 0.289 94 N C -0.194 175.275 175.510 -0.069 0.000 1.209 94 N CA 0.026 53.013 53.050 -0.105 0.000 1.154 94 N CB -0.587 37.852 38.487 -0.080 0.000 1.444 94 N HN 0.128 nan 8.380 nan 0.000 0.529 95 c N 1.217 119.794 118.600 -0.038 0.000 2.632 95 c HA 0.590 5.160 4.570 0.001 0.000 0.415 95 c C 1.042 175.068 174.090 -0.106 0.000 1.332 95 c CA -0.663 55.639 56.329 -0.045 0.000 1.874 95 c CB -0.784 41.816 42.510 0.149 0.000 2.596 95 c HN 0.608 nan 8.230 nan 0.000 0.590 96 A N 3.213 125.812 122.820 -0.368 0.000 2.449 96 A HA 0.855 5.175 4.320 0.001 0.000 0.302 96 A C -1.538 175.679 177.584 -0.612 0.000 1.048 96 A CA -0.400 51.481 52.037 -0.260 0.000 0.708 96 A CB 0.887 19.814 19.000 -0.121 0.000 1.274 96 A HN 0.783 nan 8.150 nan 0.000 0.410 97 Y N 0.287 120.606 120.300 0.032 0.000 2.553 97 Y HA 0.627 5.177 4.550 0.000 0.000 0.347 97 Y C 0.068 175.998 175.900 0.050 0.000 1.019 97 Y CA -0.948 57.179 58.100 0.045 0.000 1.032 97 Y CB 2.122 40.620 38.460 0.064 0.000 1.284 97 Y HN 0.617 nan 8.280 nan 0.000 0.466 98 K N 1.108 121.630 120.400 0.203 0.000 2.211 98 K HA 0.433 4.753 4.320 0.001 0.000 0.275 98 K C -0.927 175.776 176.600 0.172 0.000 1.024 98 K CA -0.211 56.161 56.287 0.142 0.000 0.887 98 K CB 0.801 33.357 32.500 0.093 0.000 1.084 98 K HN 0.643 nan 8.250 nan 0.000 0.463 99 T N 3.559 118.202 114.554 0.147 0.000 2.806 99 T HA 0.398 4.748 4.350 0.001 0.000 0.290 99 T C -0.683 174.068 174.700 0.084 0.000 0.966 99 T CA -0.336 61.850 62.100 0.143 0.000 1.060 99 T CB 0.968 69.928 68.868 0.153 0.000 0.927 99 T HN 0.570 nan 8.240 nan 0.000 0.485 100 T N 4.096 118.693 114.554 0.071 0.000 2.879 100 T HA 0.328 4.678 4.350 0.001 0.000 0.290 100 T C -0.391 174.320 174.700 0.018 0.000 0.993 100 T CA -0.823 61.301 62.100 0.040 0.000 0.975 100 T CB 1.451 70.347 68.868 0.047 0.000 0.981 100 T HN 0.515 nan 8.240 nan 0.000 0.439 101 Q N 1.429 121.223 119.800 -0.010 0.000 2.260 101 Q HA 0.800 5.141 4.340 0.001 0.000 0.242 101 Q C -0.419 175.577 176.000 -0.007 0.000 0.932 101 Q CA -0.913 54.870 55.803 -0.033 0.000 0.891 101 Q CB 1.565 30.260 28.738 -0.072 0.000 1.222 101 Q HN 0.778 nan 8.270 nan 0.000 0.453 102 A N 1.923 124.744 122.820 0.001 0.000 2.601 102 A HA 0.602 4.922 4.320 0.001 0.000 0.291 102 A C -1.636 175.955 177.584 0.011 0.000 1.075 102 A CA -0.923 51.121 52.037 0.012 0.000 0.671 102 A CB 1.471 20.489 19.000 0.030 0.000 1.277 102 A HN 0.759 nan 8.150 nan 0.000 0.417 103 N N 0.769 119.470 118.700 0.002 0.000 2.576 103 N HA 0.520 5.260 4.740 0.001 0.000 0.269 103 N C -1.164 174.323 175.510 -0.038 0.000 1.058 103 N CA -0.473 52.568 53.050 -0.016 0.000 0.860 103 N CB 1.546 40.017 38.487 -0.027 0.000 1.249 103 N HN 0.501 nan 8.380 nan 0.000 0.525 104 K N 0.796 121.172 120.400 -0.040 0.000 2.509 104 K HA 0.389 4.709 4.320 0.001 0.000 0.266 104 K C -0.951 175.582 176.600 -0.112 0.000 0.987 104 K CA -0.810 55.447 56.287 -0.050 0.000 0.868 104 K CB 1.604 34.136 32.500 0.053 0.000 1.421 104 K HN 0.493 nan 8.250 nan 0.000 0.444 105 H N 0.635 119.735 119.070 0.052 0.000 2.615 105 H HA 0.287 4.843 4.556 0.001 0.000 0.363 105 H C 0.258 175.600 175.328 0.023 0.000 1.148 105 H CA -0.192 55.879 56.048 0.037 0.000 1.401 105 H CB 0.594 30.369 29.762 0.021 0.000 1.461 105 H HN 0.411 nan 8.280 nan 0.000 0.588 106 I N -0.071 120.563 120.570 0.106 0.000 2.648 106 I HA 0.533 4.703 4.170 0.001 0.000 0.304 106 I C -0.840 175.190 176.117 -0.145 0.000 1.009 106 I CA -0.893 60.388 61.300 -0.033 0.000 1.114 106 I CB 1.816 39.839 38.000 0.039 0.000 1.293 106 I HN 0.401 nan 8.210 nan 0.000 0.449 107 I N 6.016 126.362 120.570 -0.373 0.000 2.439 107 I HA 0.471 4.641 4.170 0.001 0.000 0.285 107 I C -0.376 175.452 176.117 -0.481 0.000 1.021 107 I CA -0.872 60.231 61.300 -0.327 0.000 1.091 107 I CB 1.814 39.665 38.000 -0.248 0.000 1.242 107 I HN 0.569 nan 8.210 nan 0.000 0.439 108 V N 2.694 122.434 119.914 -0.289 0.000 2.960 108 V HA 0.961 5.081 4.120 0.001 0.000 0.315 108 V C -0.127 175.905 176.094 -0.102 0.000 1.087 108 V CA -0.683 61.463 62.300 -0.256 0.000 0.982 108 V CB 1.824 33.501 31.823 -0.244 0.000 1.039 108 V HN 0.719 nan 8.190 nan 0.000 0.437 109 A N 1.344 124.142 122.820 -0.037 0.000 2.312 109 A HA 0.827 5.147 4.320 0.001 0.000 0.326 109 A C -0.200 177.323 177.584 -0.103 0.000 1.172 109 A CA -0.373 51.676 52.037 0.021 0.000 0.821 109 A CB 0.776 19.836 19.000 0.099 0.000 1.166 109 A HN 1.189 nan 8.150 nan 0.000 0.493 110 c N 0.753 119.255 118.600 -0.164 0.000 2.667 110 c HA 0.892 5.462 4.570 0.001 0.000 0.323 110 c C -0.018 173.811 174.090 -0.434 0.000 1.214 110 c CA -0.465 55.553 56.329 -0.519 0.000 1.721 110 c CB 1.302 43.169 42.510 -1.071 0.000 2.275 110 c HN 0.977 nan 8.230 nan 0.000 0.491 111 E N -0.244 119.739 120.200 -0.363 0.000 2.407 111 E HA 0.571 4.921 4.350 0.001 0.000 0.279 111 E C -0.269 176.380 176.600 0.081 0.000 1.012 111 E CA -0.151 56.248 56.400 -0.002 0.000 0.800 111 E CB 2.155 31.872 29.700 0.028 0.000 1.276 111 E HN 1.351 nan 8.360 nan 0.000 0.452 112 G N 1.838 110.757 108.800 0.198 0.000 2.698 112 G HA2 -0.195 3.766 3.960 0.001 0.000 0.225 112 G HA3 -0.195 3.766 3.960 0.001 0.000 0.225 112 G C -0.990 174.008 174.900 0.163 0.000 1.345 112 G CA -0.287 44.894 45.100 0.135 0.000 0.871 112 G HN 0.542 nan 8.290 nan 0.000 0.540 113 N N 0.975 119.724 118.700 0.082 0.000 2.549 113 N HA 0.490 5.230 4.740 0.001 0.000 0.281 113 N C -2.403 173.129 175.510 0.037 0.000 1.084 113 N CA -0.930 52.153 53.050 0.055 0.000 0.862 113 N CB 1.236 39.736 38.487 0.021 0.000 1.333 113 N HN 0.538 nan 8.380 nan 0.000 0.523 114 P HA 0.059 nan 4.420 nan 0.000 0.266 114 P C -0.904 176.451 177.300 0.093 0.000 1.195 114 P CA 0.031 63.160 63.100 0.048 0.000 0.768 114 P CB 0.248 31.962 31.700 0.023 0.000 0.838 115 Y N 3.497 123.756 120.300 -0.069 0.000 2.531 115 Y HA 0.347 4.897 4.550 0.001 0.000 0.347 115 Y C 0.226 176.051 175.900 -0.126 0.000 1.024 115 Y CA -0.369 57.674 58.100 -0.096 0.000 1.306 115 Y CB -0.177 38.210 38.460 -0.121 0.000 1.149 115 Y HN 0.209 nan 8.280 nan 0.000 0.527 116 V N 4.273 124.040 119.914 -0.245 0.000 3.130 116 V HA 0.722 4.842 4.120 0.001 0.000 0.310 116 V C -2.962 172.882 176.094 -0.418 0.000 1.158 116 V CA -3.328 58.796 62.300 -0.293 0.000 1.029 116 V CB 1.998 33.728 31.823 -0.156 0.000 1.057 116 V HN 0.477 nan 8.190 nan 0.000 0.436 117 P HA 0.299 nan 4.420 nan 0.000 0.268 117 P C 0.002 176.943 177.300 -0.599 0.000 1.205 117 P CA 0.289 62.933 63.100 -0.760 0.000 0.771 117 P CB 1.253 32.111 31.700 -1.403 0.000 0.858 118 V N 1.514 121.243 119.914 -0.309 0.000 3.411 118 V HA 0.181 4.301 4.120 0.001 0.000 0.287 118 V C -0.451 175.815 176.094 0.286 0.000 1.543 118 V CA 0.350 62.662 62.300 0.020 0.000 1.028 118 V CB -0.338 31.468 31.823 -0.029 0.000 0.840 118 V HN 0.695 nan 8.190 nan 0.000 0.435 119 H N -1.108 118.043 119.070 0.134 0.000 3.085 119 H HA 0.402 4.959 4.556 0.001 0.000 0.356 119 H C -1.818 173.642 175.328 0.221 0.000 1.178 119 H CA -0.659 55.528 56.048 0.232 0.000 1.214 119 H CB 1.550 31.368 29.762 0.094 0.000 1.881 119 H HN 0.003 nan 8.280 nan 0.000 0.538 120 F N 4.576 124.244 119.950 -0.471 0.000 2.350 120 F HA 0.234 4.761 4.527 0.000 0.000 0.365 120 F C 0.426 175.719 175.800 -0.845 0.000 1.122 120 F CA -0.225 57.410 58.000 -0.608 0.000 1.139 120 F CB 0.875 39.204 39.000 -1.118 0.000 1.220 120 F HN 0.790 nan 8.300 nan 0.000 0.499 121 D N 3.587 123.439 120.400 -0.914 0.000 2.201 121 D HA 0.363 5.003 4.640 0.001 0.000 0.209 121 D C -0.175 175.954 176.300 -0.285 0.000 0.961 121 D CA 1.141 54.834 54.000 -0.512 0.000 0.861 121 D CB 0.473 41.122 40.800 -0.252 0.000 0.997 121 D HN 0.569 nan 8.370 nan 0.000 0.486 122 A N -1.117 121.419 122.820 -0.473 0.000 2.544 122 A HA 0.549 4.870 4.320 0.001 0.000 0.291 122 A C -1.380 176.110 177.584 -0.157 0.000 1.055 122 A CA -0.334 51.618 52.037 -0.142 0.000 0.651 122 A CB 0.737 19.686 19.000 -0.085 0.000 1.296 122 A HN 0.145 nan 8.150 nan 0.000 0.431 123 S N -0.163 115.592 115.700 0.091 0.000 2.473 123 S HA 0.859 5.329 4.470 0.001 0.000 0.307 123 S C -0.104 174.548 174.600 0.086 0.000 1.094 123 S CA 0.055 58.336 58.200 0.135 0.000 1.070 123 S CB 0.897 64.234 63.200 0.229 0.000 1.019 123 S HN 2.306 nan 8.310 nan 0.000 0.480 124 V N 0.000 119.972 119.914 0.097 0.000 2.409 124 V HA 0.000 4.120 4.120 0.001 0.000 0.244 124 V CA 0.000 62.357 62.300 0.096 0.000 1.235 124 V CB 0.000 31.855 31.823 0.053 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556