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 1w4p_1_B 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 0.021 0.000 0.988 1 K CA 0.000 56.297 56.287 0.017 0.000 0.838 1 K CB 0.000 32.509 32.500 0.015 0.000 1.064 2 E N 2.547 122.760 120.200 0.022 0.000 2.529 2 E HA -0.007 4.339 4.350 -0.008 0.000 0.259 2 E C -0.100 176.521 176.600 0.035 0.000 0.966 2 E CA 0.569 56.985 56.400 0.028 0.000 0.937 2 E CB 0.656 30.372 29.700 0.027 0.000 0.923 2 E HN 0.380 nan 8.360 nan 0.000 0.468 3 T N 1.455 116.032 114.554 0.039 0.000 2.813 3 T HA 0.286 4.631 4.350 -0.008 0.000 0.297 3 T C 1.176 175.913 174.700 0.061 0.000 1.036 3 T CA -0.197 61.930 62.100 0.044 0.000 1.044 3 T CB 1.515 70.408 68.868 0.042 0.000 0.993 3 T HN 0.522 nan 8.240 nan 0.000 0.535 4 A N 1.462 124.320 122.820 0.064 0.000 1.930 4 A HA 0.225 4.540 4.320 -0.008 0.000 0.217 4 A C 2.646 180.303 177.584 0.123 0.000 1.175 4 A CA 1.597 53.688 52.037 0.090 0.000 0.627 4 A CB -1.473 17.571 19.000 0.072 0.000 0.815 4 A HN 1.230 nan 8.150 nan 0.000 0.443 5 A N -0.078 122.794 122.820 0.087 0.000 1.902 5 A HA 0.173 4.488 4.320 -0.008 0.000 0.217 5 A C 2.487 180.168 177.584 0.161 0.000 1.181 5 A CA 2.016 54.114 52.037 0.101 0.000 0.623 5 A CB -0.960 18.068 19.000 0.045 0.000 0.818 5 A HN 1.024 nan 8.150 nan 0.000 0.443 6 A N -0.343 122.544 122.820 0.112 0.000 1.930 6 A HA -0.127 4.188 4.320 -0.008 0.000 0.217 6 A C 2.120 179.764 177.584 0.100 0.000 1.175 6 A CA 1.885 53.981 52.037 0.098 0.000 0.627 6 A CB -0.411 18.626 19.000 0.062 0.000 0.815 6 A HN 0.555 nan 8.150 nan 0.000 0.443 7 K N -1.414 119.050 120.400 0.107 0.000 2.097 7 K HA -0.151 4.165 4.320 -0.008 0.000 0.206 7 K C 1.776 178.434 176.600 0.097 0.000 1.049 7 K CA 1.557 57.891 56.287 0.079 0.000 0.933 7 K CB -0.323 32.229 32.500 0.086 0.000 0.717 7 K HN 0.411 nan 8.250 nan 0.000 0.442 8 F N 2.199 122.189 119.950 0.066 0.000 2.134 8 F HA -0.152 4.371 4.527 -0.006 0.000 0.299 8 F C 1.833 177.695 175.800 0.104 0.000 1.097 8 F CA 1.687 59.770 58.000 0.139 0.000 1.264 8 F CB 0.019 39.102 39.000 0.139 0.000 1.001 8 F HN 0.116 nan 8.300 nan 0.000 0.479 9 E N -0.094 120.214 120.200 0.180 0.000 2.106 9 E HA -0.248 4.097 4.350 -0.008 0.000 0.192 9 E C 2.316 178.897 176.600 -0.032 0.000 0.984 9 E CA 1.089 57.533 56.400 0.074 0.000 0.806 9 E CB -0.273 29.512 29.700 0.141 0.000 0.750 9 E HN 0.410 nan 8.360 nan 0.000 0.458 10 R N 1.069 121.550 120.500 -0.033 0.000 2.073 10 R HA -0.165 4.170 4.340 -0.008 0.000 0.234 10 R C 2.102 178.333 176.300 -0.115 0.000 1.134 10 R CA 1.593 57.664 56.100 -0.048 0.000 0.952 10 R CB 0.067 30.346 30.300 -0.036 0.000 0.850 10 R HN 0.166 nan 8.270 nan 0.000 0.433 11 Q N -1.495 118.117 119.800 -0.314 0.000 2.269 11 Q HA -0.058 4.278 4.340 -0.008 0.000 0.201 11 Q C 0.830 176.191 176.000 -1.065 0.000 0.946 11 Q CA 0.803 56.206 55.803 -0.666 0.000 0.877 11 Q CB 0.473 28.672 28.738 -0.899 0.000 0.963 11 Q HN 0.575 nan 8.270 nan 0.000 0.472 12 H N -1.953 116.807 119.070 -0.516 0.000 3.233 12 H HA 0.272 4.823 4.556 -0.007 0.000 0.263 12 H C -0.070 175.081 175.328 -0.295 0.000 1.168 12 H CA 0.011 55.669 56.048 -0.649 0.000 1.159 12 H CB 0.932 30.082 29.762 -1.019 0.000 1.593 12 H HN 0.088 nan 8.280 nan 0.000 0.580 13 M N 1.330 120.916 119.600 -0.023 0.000 2.227 13 M HA 0.246 4.722 4.480 -0.008 0.000 0.335 13 M C -0.688 175.698 176.300 0.142 0.000 1.053 13 M CA -0.313 55.033 55.300 0.075 0.000 0.973 13 M CB 1.925 34.569 32.600 0.072 0.000 1.623 13 M HN -0.021 nan 8.290 nan 0.000 0.434 14 D N 1.205 121.701 120.400 0.160 0.000 2.668 14 D HA 0.253 4.888 4.640 -0.008 0.000 0.247 14 D C -0.407 176.032 176.300 0.232 0.000 1.268 14 D CA -0.021 54.080 54.000 0.168 0.000 0.842 14 D CB 0.766 41.672 40.800 0.177 0.000 1.399 14 D HN 0.399 nan 8.370 nan 0.000 0.530 15 S N 0.184 115.969 115.700 0.142 0.000 2.803 15 S HA 0.027 4.492 4.470 -0.008 0.000 0.228 15 S C 1.539 176.185 174.600 0.077 0.000 0.953 15 S CA 0.143 58.416 58.200 0.122 0.000 0.983 15 S CB -0.194 63.060 63.200 0.090 0.000 0.784 15 S HN 0.598 nan 8.310 nan 0.000 0.498 16 S N 2.650 118.388 115.700 0.063 0.000 2.110 16 S HA -0.007 4.459 4.470 -0.008 0.000 0.152 16 S C 1.347 175.931 174.600 -0.026 0.000 1.404 16 S CA 0.462 58.668 58.200 0.011 0.000 2.390 16 S CB -1.325 61.874 63.200 -0.001 0.000 0.276 16 S HN 0.528 nan 8.310 nan 0.000 0.349 17 T N -0.133 114.376 114.554 -0.074 0.000 2.652 17 T HA 0.255 4.600 4.350 -0.008 0.000 0.319 17 T C 1.633 176.239 174.700 -0.157 0.000 1.029 17 T CA 0.180 62.218 62.100 -0.103 0.000 0.990 17 T CB -0.123 68.673 68.868 -0.120 0.000 1.098 17 T HN 0.839 nan 8.240 nan 0.000 0.520 18 S N 0.634 116.248 115.700 -0.144 0.000 2.359 18 S HA 0.178 4.643 4.470 -0.008 0.000 0.224 18 S C 1.084 175.506 174.600 -0.296 0.000 1.035 18 S CA 0.580 58.693 58.200 -0.144 0.000 1.018 18 S CB -0.969 62.173 63.200 -0.098 0.000 0.876 18 S HN 1.404 nan 8.310 nan 0.000 0.448 19 A N 0.884 123.472 122.820 -0.386 0.000 3.742 19 A HA 0.855 5.171 4.320 -0.008 0.000 0.282 19 A C -0.326 176.912 177.584 -0.577 0.000 1.117 19 A CA -0.418 51.263 52.037 -0.593 0.000 0.624 19 A CB 0.018 18.830 19.000 -0.313 0.000 1.548 19 A HN 1.024 nan 8.150 nan 0.000 0.723 20 A N -0.682 121.804 122.820 -0.557 0.000 2.296 20 A HA 0.598 4.914 4.320 -0.008 0.000 0.264 20 A C 0.778 178.235 177.584 -0.212 0.000 1.097 20 A CA 0.575 52.320 52.037 -0.487 0.000 0.811 20 A CB 0.288 18.992 19.000 -0.492 0.000 1.072 20 A HN 1.100 nan 8.150 nan 0.000 0.495 21 S N -1.003 114.637 115.700 -0.100 0.000 2.549 21 S HA 0.259 4.725 4.470 -0.008 0.000 0.225 21 S C 0.412 175.000 174.600 -0.019 0.000 1.039 21 S CA 0.395 58.563 58.200 -0.053 0.000 0.942 21 S CB -0.044 63.138 63.200 -0.031 0.000 0.881 21 S HN 1.257 nan 8.310 nan 0.000 0.503 22 S N -0.263 115.442 115.700 0.008 0.000 2.656 22 S HA 0.445 4.910 4.470 -0.008 0.000 0.273 22 S C -0.001 174.633 174.600 0.057 0.000 1.168 22 S CA -0.584 57.633 58.200 0.027 0.000 0.817 22 S CB 1.243 64.463 63.200 0.033 0.000 1.146 22 S HN -0.097 nan 8.310 nan 0.000 0.475 23 S N 0.463 116.195 115.700 0.053 0.000 2.660 23 S HA 0.122 4.588 4.470 -0.008 0.000 0.223 23 S C 0.884 175.541 174.600 0.094 0.000 0.963 23 S CA 0.402 58.644 58.200 0.071 0.000 0.932 23 S CB -0.861 62.370 63.200 0.051 0.000 0.775 23 S HN 0.722 nan 8.310 nan 0.000 0.531 24 N N -0.098 118.657 118.700 0.092 0.000 2.205 24 N HA 0.181 4.917 4.740 -0.008 0.000 0.201 24 N C 1.056 176.616 175.510 0.082 0.000 1.128 24 N CA -0.211 52.886 53.050 0.079 0.000 0.867 24 N CB 0.004 38.519 38.487 0.046 0.000 0.996 24 N HN 0.352 nan 8.380 nan 0.000 0.503 25 Y N 0.474 120.765 120.300 -0.015 0.000 2.069 25 Y HA -0.398 4.148 4.550 -0.008 0.000 0.278 25 Y C 2.001 177.861 175.900 -0.067 0.000 1.175 25 Y CA 1.802 59.870 58.100 -0.052 0.000 1.134 25 Y CB -0.593 37.837 38.460 -0.050 0.000 0.965 25 Y HN 0.160 nan 8.280 nan 0.000 0.498 26 c N 0.906 119.504 118.600 -0.002 0.000 2.429 26 c HA -0.180 4.386 4.570 -0.008 0.000 0.277 26 c C 2.527 176.514 174.090 -0.171 0.000 1.262 26 c CA 1.223 57.475 56.329 -0.128 0.000 1.733 26 c CB -1.399 41.150 42.510 0.065 0.000 2.010 26 c HN 0.650 nan 8.230 nan 0.000 0.483 27 N N 0.639 119.344 118.700 0.008 0.000 2.104 27 N HA -0.167 4.568 4.740 -0.008 0.000 0.190 27 N C 1.888 177.374 175.510 -0.041 0.000 1.024 27 N CA 1.171 54.268 53.050 0.079 0.000 0.853 27 N CB -0.649 37.898 38.487 0.100 0.000 1.008 27 N HN 0.623 nan 8.380 nan 0.000 0.424 28 Q N 0.191 119.920 119.800 -0.118 0.000 2.083 28 Q HA 0.006 4.342 4.340 -0.008 0.000 0.198 28 Q C 1.735 177.585 176.000 -0.251 0.000 0.969 28 Q CA 0.820 56.530 55.803 -0.156 0.000 0.838 28 Q CB 0.037 28.685 28.738 -0.151 0.000 0.900 28 Q HN 0.231 nan 8.270 nan 0.000 0.436 29 M N -0.024 119.311 119.600 -0.441 0.000 2.132 29 M HA -0.095 4.380 4.480 -0.008 0.000 0.263 29 M C 2.126 178.257 176.300 -0.282 0.000 1.065 29 M CA 1.058 56.024 55.300 -0.557 0.000 1.122 29 M CB -0.785 31.120 32.600 -1.158 0.000 1.365 29 M HN 0.224 nan 8.290 nan 0.000 0.411 30 M N -0.248 119.206 119.600 -0.243 0.000 2.213 30 M HA -0.174 4.301 4.480 -0.008 0.000 0.263 30 M C 2.028 178.278 176.300 -0.084 0.000 1.062 30 M CA 1.415 56.599 55.300 -0.193 0.000 1.105 30 M CB -1.199 31.084 32.600 -0.528 0.000 1.385 30 M HN 0.284 nan 8.290 nan 0.000 0.417 31 K N 0.336 120.693 120.400 -0.071 0.000 2.067 31 K HA -0.083 4.233 4.320 -0.008 0.000 0.203 31 K C 2.157 178.732 176.600 -0.042 0.000 1.048 31 K CA 1.562 57.835 56.287 -0.023 0.000 0.954 31 K CB 0.074 32.566 32.500 -0.013 0.000 0.737 31 K HN 0.308 nan 8.250 nan 0.000 0.444 32 S N 0.484 116.135 115.700 -0.082 0.000 2.399 32 S HA -0.050 4.416 4.470 -0.008 0.000 0.231 32 S C 1.624 176.185 174.600 -0.066 0.000 1.022 32 S CA 0.507 58.658 58.200 -0.081 0.000 0.983 32 S CB -0.173 62.955 63.200 -0.119 0.000 0.803 32 S HN 0.219 nan 8.310 nan 0.000 0.480 33 R N 1.861 122.322 120.500 -0.065 0.000 2.335 33 R HA 0.246 4.582 4.340 -0.008 0.000 0.223 33 R C -0.140 176.142 176.300 -0.029 0.000 0.940 33 R CA -0.003 56.077 56.100 -0.034 0.000 1.086 33 R CB -1.275 29.037 30.300 0.020 0.000 1.073 33 R HN 0.486 nan 8.270 nan 0.000 0.504 34 N N 0.729 119.415 118.700 -0.023 0.000 2.738 34 N HA -0.184 4.552 4.740 -0.008 0.000 0.249 34 N C 0.020 175.524 175.510 -0.009 0.000 1.047 34 N CA 0.577 53.622 53.050 -0.008 0.000 0.707 34 N CB -1.429 37.054 38.487 -0.008 0.000 0.937 34 N HN 0.312 nan 8.380 nan 0.000 0.545 35 L N -0.493 120.723 121.223 -0.011 0.000 2.818 35 L HA 0.156 4.491 4.340 -0.008 0.000 0.243 35 L C 1.305 178.202 176.870 0.046 0.000 1.185 35 L CA 0.723 55.553 54.840 -0.016 0.000 0.988 35 L CB 0.162 42.179 42.059 -0.071 0.000 1.292 35 L HN 0.304 nan 8.230 nan 0.000 0.519 36 T N -5.779 108.824 114.554 0.080 0.000 3.399 36 T HA 0.075 4.420 4.350 -0.008 0.000 0.305 36 T C 1.287 176.109 174.700 0.203 0.000 0.983 36 T CA -0.434 61.764 62.100 0.163 0.000 0.967 36 T CB 0.422 69.416 68.868 0.209 0.000 1.186 36 T HN -0.105 nan 8.240 nan 0.000 0.504 37 K N 2.167 122.638 120.400 0.119 0.000 1.973 37 K HA -0.120 4.195 4.320 -0.008 0.000 0.212 37 K C 1.492 178.182 176.600 0.149 0.000 1.047 37 K CA 1.877 58.240 56.287 0.128 0.000 0.937 37 K CB -0.535 32.000 32.500 0.059 0.000 0.721 37 K HN 0.422 nan 8.250 nan 0.000 0.440 38 D N 0.335 120.725 120.400 -0.016 0.000 2.327 38 D HA -0.032 4.603 4.640 -0.008 0.000 0.205 38 D C 0.262 176.196 176.300 -0.611 0.000 0.989 38 D CA 0.217 54.110 54.000 -0.179 0.000 0.873 38 D CB 0.688 41.419 40.800 -0.115 0.000 0.955 38 D HN 0.351 nan 8.370 nan 0.000 0.515 39 R N -1.555 118.672 120.500 -0.455 0.000 2.741 39 R HA 0.348 4.684 4.340 -0.008 0.000 0.274 39 R C -1.350 174.893 176.300 -0.096 0.000 1.029 39 R CA -0.763 55.029 56.100 -0.513 0.000 0.880 39 R CB 0.321 30.434 30.300 -0.310 0.000 1.264 39 R HN -0.142 nan 8.270 nan 0.000 0.465 40 c N 1.993 120.599 118.600 0.010 0.000 2.349 40 c HA 0.516 5.081 4.570 -0.008 0.000 0.348 40 c C 0.907 175.067 174.090 0.117 0.000 1.223 40 c CA -0.209 56.200 56.329 0.133 0.000 1.746 40 c CB -0.128 42.432 42.510 0.082 0.000 2.360 40 c HN 0.836 nan 8.230 nan 0.000 0.533 41 K N 4.738 125.235 120.400 0.162 0.000 2.402 41 K HA 0.151 4.467 4.320 -0.008 0.000 0.279 41 K C -1.717 175.009 176.600 0.209 0.000 1.082 41 K CA -0.398 55.961 56.287 0.119 0.000 1.080 41 K CB -0.804 nan 32.500 nan 0.000 0.899 41 K HN 0.627 nan 8.250 nan 0.000 0.469 42 P HA -0.123 nan 4.420 nan 0.000 0.214 42 P C -0.212 177.189 177.300 0.168 0.000 1.163 42 P CA 0.734 63.904 63.100 0.117 0.000 0.889 42 P CB 0.301 32.034 31.700 0.056 0.000 0.790 43 V N -0.997 118.978 119.914 0.102 0.000 2.638 43 V HA 0.531 4.646 4.120 -0.008 0.000 0.306 43 V C -0.636 175.439 176.094 -0.031 0.000 1.052 43 V CA -0.588 61.749 62.300 0.061 0.000 0.885 43 V CB 1.731 33.580 31.823 0.044 0.000 0.999 43 V HN -0.026 nan 8.190 nan 0.000 0.424 44 N N 1.312 119.940 118.700 -0.120 0.000 2.371 44 N HA 0.561 5.296 4.740 -0.008 0.000 0.280 44 N C -1.156 174.091 175.510 -0.437 0.000 1.084 44 N CA -0.251 52.616 53.050 -0.305 0.000 0.892 44 N CB 2.366 40.589 38.487 -0.439 0.000 1.653 44 N HN 0.647 nan 8.380 nan 0.000 0.480 45 T N 2.613 116.807 114.554 -0.599 0.000 2.824 45 T HA 0.515 4.860 4.350 -0.008 0.000 0.280 45 T C -1.027 173.218 174.700 -0.759 0.000 0.995 45 T CA -0.109 61.590 62.100 -0.668 0.000 1.009 45 T CB 0.228 68.497 68.868 -0.998 0.000 0.955 45 T HN 0.241 nan 8.240 nan 0.000 0.452 46 F N 1.928 121.711 119.950 -0.279 0.000 2.444 46 F HA 0.526 5.048 4.527 -0.008 0.000 0.342 46 F C 0.027 175.558 175.800 -0.449 0.000 1.121 46 F CA -1.013 56.827 58.000 -0.268 0.000 0.997 46 F CB 1.412 40.371 39.000 -0.068 0.000 1.130 46 F HN 0.187 nan 8.300 nan 0.000 0.454 47 V N 4.069 123.880 119.914 -0.172 0.000 2.427 47 V HA 0.194 4.309 4.120 -0.008 0.000 0.286 47 V C 0.469 176.439 176.094 -0.206 0.000 1.034 47 V CA -0.599 61.584 62.300 -0.195 0.000 0.893 47 V CB 1.125 32.969 31.823 0.034 0.000 0.982 47 V HN 0.731 nan 8.190 nan 0.000 0.452 48 H N 1.209 120.327 119.070 0.080 0.000 2.551 48 H HA 0.270 4.821 4.556 -0.008 0.000 0.271 48 H C 0.680 176.035 175.328 0.045 0.000 0.984 48 H CA -0.170 55.907 56.048 0.048 0.000 1.164 48 H CB 0.531 30.295 29.762 0.004 0.000 1.437 48 H HN 0.586 nan 8.280 nan 0.000 0.550 49 E N 1.418 121.695 120.200 0.128 0.000 2.369 49 E HA 0.073 4.419 4.350 -0.008 0.000 0.255 49 E C 0.724 177.381 176.600 0.094 0.000 1.172 49 E CA -0.205 56.254 56.400 0.099 0.000 0.932 49 E CB 0.848 30.596 29.700 0.080 0.000 1.040 49 E HN 0.247 nan 8.360 nan 0.000 0.454 50 S N 0.177 115.922 115.700 0.075 0.000 2.573 50 S HA -0.029 4.437 4.470 -0.008 0.000 0.277 50 S C 1.165 175.812 174.600 0.078 0.000 1.346 50 S CA -0.586 57.655 58.200 0.069 0.000 1.034 50 S CB 0.536 63.767 63.200 0.052 0.000 0.879 50 S HN 0.490 nan 8.310 nan 0.000 0.528 51 L N 2.479 123.749 121.223 0.079 0.000 2.079 51 L HA 0.021 4.356 4.340 -0.008 0.000 0.210 51 L C 2.581 179.491 176.870 0.067 0.000 1.081 51 L CA 2.371 57.265 54.840 0.091 0.000 0.752 51 L CB -1.590 40.519 42.059 0.085 0.000 0.896 51 L HN 0.958 nan 8.230 nan 0.000 0.433 52 A N -0.759 122.090 122.820 0.049 0.000 1.883 52 A HA -0.250 4.065 4.320 -0.008 0.000 0.217 52 A C 2.024 179.624 177.584 0.027 0.000 1.186 52 A CA 2.010 54.066 52.037 0.032 0.000 0.624 52 A CB -0.933 18.084 19.000 0.029 0.000 0.822 52 A HN 0.514 nan 8.150 nan 0.000 0.444 53 D N -0.508 119.914 120.400 0.038 0.000 2.117 53 D HA -0.095 4.541 4.640 -0.008 0.000 0.197 53 D C 2.027 178.345 176.300 0.030 0.000 0.987 53 D CA 1.372 55.393 54.000 0.035 0.000 0.829 53 D CB -0.312 40.517 40.800 0.047 0.000 0.961 53 D HN 0.215 nan 8.370 nan 0.000 0.460 54 V N 0.529 120.475 119.914 0.053 0.000 2.358 54 V HA -0.220 3.895 4.120 -0.008 0.000 0.246 54 V C 2.345 178.435 176.094 -0.007 0.000 1.047 54 V CA 1.486 63.823 62.300 0.063 0.000 1.035 54 V CB -0.500 31.420 31.823 0.161 0.000 0.658 54 V HN 0.201 nan 8.190 nan 0.000 0.452 55 Q N -0.060 119.733 119.800 -0.013 0.000 2.226 55 Q HA -0.125 4.210 4.340 -0.008 0.000 0.204 55 Q C 2.291 178.232 176.000 -0.098 0.000 0.975 55 Q CA 1.534 57.293 55.803 -0.073 0.000 0.866 55 Q CB -0.374 28.341 28.738 -0.039 0.000 0.915 55 Q HN 0.676 nan 8.270 nan 0.000 0.440 56 A N 0.238 123.021 122.820 -0.062 0.000 2.121 56 A HA -0.071 4.244 4.320 -0.008 0.000 0.218 56 A C 2.148 179.658 177.584 -0.124 0.000 1.154 56 A CA 0.678 52.672 52.037 -0.070 0.000 0.679 56 A CB -0.277 18.707 19.000 -0.027 0.000 0.795 56 A HN 0.203 nan 8.150 nan 0.000 0.458 57 V N -0.981 118.854 119.914 -0.133 0.000 2.720 57 V HA -0.285 3.830 4.120 -0.008 0.000 0.256 57 V C 2.199 178.142 176.094 -0.253 0.000 1.082 57 V CA 1.716 63.914 62.300 -0.169 0.000 1.101 57 V CB -1.118 30.637 31.823 -0.114 0.000 0.693 57 V HN 0.713 nan 8.190 nan 0.000 0.479 58 c N -0.268 118.124 118.600 -0.347 0.000 2.485 58 c HA 0.009 4.575 4.570 -0.008 0.000 0.283 58 c C 2.294 175.986 174.090 -0.663 0.000 1.478 58 c CA 0.804 56.734 56.329 -0.664 0.000 1.741 58 c CB -1.347 40.821 42.510 -0.570 0.000 1.675 58 c HN 0.535 nan 8.230 nan 0.000 0.573 59 S N -0.522 114.974 115.700 -0.339 0.000 2.663 59 S HA 0.140 4.606 4.470 -0.008 0.000 0.243 59 S C 0.770 175.292 174.600 -0.131 0.000 1.009 59 S CA -0.130 57.961 58.200 -0.183 0.000 0.988 59 S CB 0.272 63.422 63.200 -0.083 0.000 0.896 59 S HN 0.679 nan 8.310 nan 0.000 0.502 60 Q N 1.246 120.910 119.800 -0.226 0.000 3.071 60 Q HA 0.356 4.691 4.340 -0.008 0.000 0.204 60 Q C 0.027 175.938 176.000 -0.148 0.000 1.165 60 Q CA -0.649 54.840 55.803 -0.523 0.000 0.372 60 Q CB 0.293 28.405 28.738 -1.042 0.000 5.650 60 Q HN 0.048 nan 8.270 nan 0.000 0.309 61 K N 2.421 122.681 120.400 -0.234 0.000 2.338 61 K HA 0.041 4.357 4.320 -0.008 0.000 0.290 61 K C -0.595 176.006 176.600 0.003 0.000 1.069 61 K CA 0.051 56.383 56.287 0.075 0.000 0.941 61 K CB 0.036 32.609 32.500 0.122 0.000 1.023 61 K HN 0.370 nan 8.250 nan 0.000 0.477 62 N N 3.883 122.552 118.700 -0.052 0.000 2.475 62 N HA 0.090 4.825 4.740 -0.008 0.000 0.267 62 N C -0.783 174.558 175.510 -0.282 0.000 1.169 62 N CA -0.318 52.474 53.050 -0.430 0.000 0.947 62 N CB 0.724 39.039 38.487 -0.285 0.000 1.061 62 N HN 0.353 nan 8.380 nan 0.000 0.466 63 V N 0.247 119.953 119.914 -0.348 0.000 3.114 63 V HA 0.791 4.907 4.120 -0.008 0.000 0.308 63 V C -0.127 175.849 176.094 -0.197 0.000 1.168 63 V CA -1.211 60.968 62.300 -0.202 0.000 1.015 63 V CB 0.936 32.671 31.823 -0.147 0.000 1.050 63 V HN 0.709 nan 8.190 nan 0.000 0.433 64 A N 0.912 123.656 122.820 -0.128 0.000 2.386 64 A HA 0.621 4.937 4.320 -0.008 0.000 0.248 64 A C 0.383 177.911 177.584 -0.093 0.000 1.082 64 A CA 0.013 51.988 52.037 -0.103 0.000 0.789 64 A CB 0.022 18.980 19.000 -0.070 0.000 1.025 64 A HN 1.235 nan 8.150 nan 0.000 0.490 65 c N 0.383 118.936 118.600 -0.079 0.000 2.347 65 c HA 0.343 4.908 4.570 -0.008 0.000 0.366 65 c C 1.918 175.983 174.090 -0.041 0.000 1.241 65 c CA -0.635 55.658 56.329 -0.059 0.000 2.360 65 c CB 0.931 43.400 42.510 -0.069 0.000 2.290 65 c HN 1.013 nan 8.230 nan 0.000 0.587 66 K N 1.398 121.788 120.400 -0.017 0.000 2.209 66 K HA -0.138 4.178 4.320 -0.008 0.000 0.204 66 K C 1.250 177.837 176.600 -0.021 0.000 1.048 66 K CA 1.583 57.866 56.287 -0.006 0.000 0.940 66 K CB -0.172 32.345 32.500 0.028 0.000 0.729 66 K HN 0.722 nan 8.250 nan 0.000 0.451 67 N N -0.310 118.363 118.700 -0.046 0.000 2.398 67 N HA -0.006 4.729 4.740 -0.008 0.000 0.188 67 N C 1.048 176.531 175.510 -0.044 0.000 1.122 67 N CA 0.988 54.007 53.050 -0.052 0.000 0.866 67 N CB 0.617 39.052 38.487 -0.086 0.000 0.970 67 N HN 0.243 nan 8.380 nan 0.000 0.462 68 G N -1.188 107.586 108.800 -0.043 0.000 2.254 68 G HA2 -0.262 3.693 3.960 -0.008 0.000 0.225 68 G HA3 -0.262 3.693 3.960 -0.008 0.000 0.225 68 G C -0.055 174.820 174.900 -0.042 0.000 1.003 68 G CA -0.085 44.993 45.100 -0.038 0.000 0.622 68 G HN 0.364 nan 8.290 nan 0.000 0.507 69 Q N 0.702 120.472 119.800 -0.050 0.000 2.492 69 Q HA 0.458 4.793 4.340 -0.008 0.000 0.238 69 Q C 1.260 177.225 176.000 -0.057 0.000 1.045 69 Q CA 1.193 56.968 55.803 -0.047 0.000 0.934 69 Q CB 0.819 29.527 28.738 -0.050 0.000 1.276 69 Q HN 0.695 nan 8.270 nan 0.000 0.521 70 T N -2.024 112.497 114.554 -0.054 0.000 3.331 70 T HA 0.122 4.468 4.350 -0.008 0.000 0.282 70 T C 0.306 174.943 174.700 -0.106 0.000 1.010 70 T CA -0.579 61.471 62.100 -0.084 0.000 0.928 70 T CB -0.296 68.530 68.868 -0.069 0.000 1.154 70 T HN 0.526 nan 8.240 nan 0.000 0.516 71 N N 0.332 118.993 118.700 -0.066 0.000 2.376 71 N HA 0.160 4.895 4.740 -0.008 0.000 0.249 71 N C -0.389 175.087 175.510 -0.057 0.000 1.140 71 N CA -0.413 52.642 53.050 0.009 0.000 0.870 71 N CB -0.549 38.007 38.487 0.115 0.000 1.124 71 N HN 0.291 nan 8.380 nan 0.000 0.505 72 c N 0.625 119.072 118.600 -0.256 0.000 2.364 72 c HA 0.582 5.148 4.570 -0.008 0.000 0.356 72 c C -0.684 173.080 174.090 -0.545 0.000 1.201 72 c CA -0.288 55.905 56.329 -0.228 0.000 2.227 72 c CB -0.234 42.184 42.510 -0.153 0.000 2.387 72 c HN 0.422 nan 8.230 nan 0.000 0.546 73 Y N 0.729 120.952 120.300 -0.128 0.000 2.457 73 Y HA 0.471 5.016 4.550 -0.008 0.000 0.343 73 Y C -0.065 175.741 175.900 -0.157 0.000 0.994 73 Y CA -0.465 57.554 58.100 -0.135 0.000 1.031 73 Y CB 1.208 39.577 38.460 -0.153 0.000 1.246 73 Y HN 0.606 nan 8.280 nan 0.000 0.449 74 Q N 2.111 121.892 119.800 -0.032 0.000 2.293 74 Q HA 0.501 4.836 4.340 -0.008 0.000 0.261 74 Q C -0.599 175.364 176.000 -0.061 0.000 0.960 74 Q CA -0.858 54.914 55.803 -0.051 0.000 0.882 74 Q CB 1.226 29.930 28.738 -0.056 0.000 1.275 74 Q HN 0.796 nan 8.270 nan 0.000 0.445 75 S N 3.243 118.937 115.700 -0.009 0.000 2.549 75 S HA 0.033 4.498 4.470 -0.008 0.000 0.286 75 S C 0.379 175.079 174.600 0.167 0.000 1.314 75 S CA -0.321 57.884 58.200 0.008 0.000 1.062 75 S CB 0.340 63.580 63.200 0.066 0.000 0.865 75 S HN 0.658 nan 8.310 nan 0.000 0.498 76 Y N 2.224 122.605 120.300 0.135 0.000 2.242 76 Y HA 0.055 4.601 4.550 -0.007 0.000 0.291 76 Y C 1.646 177.696 175.900 0.251 0.000 1.137 76 Y CA 0.263 58.443 58.100 0.134 0.000 1.181 76 Y CB -0.775 37.734 38.460 0.082 0.000 0.989 76 Y HN 0.584 nan 8.280 nan 0.000 0.527 77 S N -0.528 115.379 115.700 0.344 0.000 2.690 77 S HA 0.389 4.855 4.470 -0.008 0.000 0.291 77 S C 0.247 174.834 174.600 -0.022 0.000 1.138 77 S CA -0.704 57.604 58.200 0.181 0.000 1.013 77 S CB 1.349 64.616 63.200 0.111 0.000 1.053 77 S HN 0.293 nan 8.310 nan 0.000 0.539 78 T N -0.092 114.312 114.554 -0.250 0.000 2.904 78 T HA 0.642 4.988 4.350 -0.008 0.000 0.290 78 T C -0.239 174.393 174.700 -0.114 0.000 1.018 78 T CA -0.561 61.318 62.100 -0.367 0.000 1.075 78 T CB 0.086 68.749 68.868 -0.342 0.000 0.986 78 T HN 0.479 nan 8.240 nan 0.000 0.523 79 M N 1.629 121.190 119.600 -0.065 0.000 2.591 79 M HA 0.398 4.873 4.480 -0.008 0.000 0.306 79 M C 0.094 176.406 176.300 0.021 0.000 1.190 79 M CA -0.960 54.342 55.300 0.004 0.000 0.889 79 M CB 2.582 35.205 32.600 0.039 0.000 1.728 79 M HN 0.747 nan 8.290 nan 0.000 0.458 80 S N 3.044 118.774 115.700 0.051 0.000 2.481 80 S HA 0.606 5.072 4.470 -0.008 0.000 0.276 80 S C -0.636 174.010 174.600 0.076 0.000 1.247 80 S CA -0.579 57.675 58.200 0.089 0.000 1.053 80 S CB -0.271 63.010 63.200 0.135 0.000 0.925 80 S HN 0.568 nan 8.310 nan 0.000 0.491 81 I N 1.548 122.151 120.570 0.056 0.000 3.174 81 I HA 0.708 4.873 4.170 -0.008 0.000 0.313 81 I C -0.975 175.153 176.117 0.018 0.000 1.155 81 I CA -0.834 60.421 61.300 -0.075 0.000 0.977 81 I CB 2.367 40.347 38.000 -0.034 0.000 1.248 81 I HN 0.350 nan 8.210 nan 0.000 0.453 82 T N 1.703 116.253 114.554 -0.008 0.000 2.840 82 T HA 0.274 4.620 4.350 -0.008 0.000 0.287 82 T C -1.217 173.546 174.700 0.104 0.000 0.991 82 T CA -0.281 61.900 62.100 0.136 0.000 0.964 82 T CB 1.040 70.081 68.868 0.289 0.000 0.954 82 T HN 0.681 nan 8.240 nan 0.000 0.438 83 D N 2.368 122.814 120.400 0.078 0.000 2.232 83 D HA 0.275 4.911 4.640 -0.008 0.000 0.242 83 D C -0.688 175.667 176.300 0.091 0.000 1.093 83 D CA -0.351 53.671 54.000 0.037 0.000 0.845 83 D CB 0.922 41.742 40.800 0.034 0.000 1.124 83 D HN 0.458 nan 8.370 nan 0.000 0.467 84 c N 4.986 123.621 118.600 0.058 0.000 2.281 84 c HA 0.550 5.115 4.570 -0.008 0.000 0.323 84 c C 0.281 174.463 174.090 0.154 0.000 1.270 84 c CA -0.817 55.574 56.329 0.103 0.000 1.559 84 c CB 0.106 42.604 42.510 -0.019 0.000 2.239 84 c HN 0.573 nan 8.230 nan 0.000 0.488 85 R N 2.459 123.105 120.500 0.244 0.000 2.532 85 R HA 0.329 4.665 4.340 -0.008 0.000 0.297 85 R C -0.266 176.168 176.300 0.223 0.000 0.984 85 R CA -0.292 55.939 56.100 0.219 0.000 0.884 85 R CB 1.064 31.431 30.300 0.112 0.000 1.182 85 R HN 0.907 nan 8.270 nan 0.000 0.442 86 E N 2.513 122.783 120.200 0.117 0.000 2.442 86 E HA -0.033 4.312 4.350 -0.008 0.000 0.262 86 E C -0.348 176.179 176.600 -0.123 0.000 1.004 86 E CA 0.141 56.388 56.400 -0.255 0.000 0.928 86 E CB 0.728 30.244 29.700 -0.307 0.000 0.937 86 E HN 0.640 nan 8.360 nan 0.000 0.446 87 T N 1.027 115.487 114.554 -0.157 0.000 2.828 87 T HA 0.247 4.593 4.350 -0.008 0.000 0.290 87 T C 1.219 175.879 174.700 -0.065 0.000 1.019 87 T CA -0.344 61.712 62.100 -0.073 0.000 1.031 87 T CB 1.406 70.238 68.868 -0.061 0.000 1.001 87 T HN 0.529 nan 8.240 nan 0.000 0.531 88 G N -0.161 108.618 108.800 -0.035 0.000 2.534 88 G HA2 0.010 3.965 3.960 -0.008 0.000 0.217 88 G HA3 0.010 3.965 3.960 -0.008 0.000 0.217 88 G C 1.313 176.195 174.900 -0.030 0.000 1.128 88 G CA 0.149 45.233 45.100 -0.027 0.000 0.784 88 G HN 0.685 nan 8.290 nan 0.000 0.542 89 S N -0.305 115.374 115.700 -0.035 0.000 2.540 89 S HA 0.233 4.698 4.470 -0.008 0.000 0.218 89 S C 1.141 175.714 174.600 -0.044 0.000 0.977 89 S CA -0.298 57.883 58.200 -0.031 0.000 0.918 89 S CB 0.391 63.577 63.200 -0.024 0.000 0.806 89 S HN 0.292 nan 8.310 nan 0.000 0.496 90 S N 2.508 118.166 115.700 -0.071 0.000 2.549 90 S HA 0.270 4.735 4.470 -0.008 0.000 0.283 90 S C -0.308 174.258 174.600 -0.056 0.000 1.320 90 S CA -0.040 58.102 58.200 -0.096 0.000 1.058 90 S CB 0.307 63.390 63.200 -0.195 0.000 0.882 90 S HN 0.398 nan 8.310 nan 0.000 0.498 91 K N 3.976 124.356 120.400 -0.033 0.000 2.581 91 K HA 0.166 4.482 4.320 -0.008 0.000 0.249 91 K C -1.448 175.180 176.600 0.047 0.000 0.966 91 K CA -0.752 55.543 56.287 0.013 0.000 0.811 91 K CB 0.853 33.357 32.500 0.005 0.000 1.223 91 K HN 0.706 nan 8.250 nan 0.000 0.438 92 Y N 5.973 126.254 120.300 -0.032 0.000 2.805 92 Y HA -0.000 4.549 4.550 -0.001 0.000 0.337 92 Y C -1.464 174.429 175.900 -0.012 0.000 1.252 92 Y CA -0.519 57.571 58.100 -0.017 0.000 1.515 92 Y CB 0.832 39.287 38.460 -0.008 0.000 1.305 92 Y HN 0.553 nan 8.280 nan 0.000 0.600 93 P HA 0.005 nan 4.420 nan 0.000 0.245 93 P C -0.748 176.369 177.300 -0.304 0.000 1.206 93 P CA 0.597 63.118 63.100 -0.965 0.000 0.781 93 P CB 0.191 31.333 31.700 -0.930 0.000 0.994 94 N N 0.359 118.961 118.700 -0.164 0.000 3.124 94 N HA 0.092 4.828 4.740 -0.008 0.000 0.284 94 N C -0.383 175.106 175.510 -0.035 0.000 1.209 94 N CA -0.054 52.951 53.050 -0.075 0.000 1.149 94 N CB -0.802 37.647 38.487 -0.064 0.000 1.434 94 N HN 0.118 nan 8.380 nan 0.000 0.529 95 c N 1.487 120.093 118.600 0.010 0.000 2.651 95 c HA 0.506 5.071 4.570 -0.008 0.000 0.410 95 c C 1.116 175.165 174.090 -0.068 0.000 1.372 95 c CA -0.927 55.391 56.329 -0.018 0.000 1.707 95 c CB -1.613 40.983 42.510 0.144 0.000 2.501 95 c HN 0.588 nan 8.230 nan 0.000 0.598 96 A N 3.910 126.580 122.820 -0.249 0.000 2.342 96 A HA 0.844 5.160 4.320 -0.008 0.000 0.323 96 A C -1.208 176.134 177.584 -0.404 0.000 1.125 96 A CA -0.357 51.578 52.037 -0.170 0.000 0.785 96 A CB 0.655 19.599 19.000 -0.093 0.000 1.221 96 A HN 0.813 nan 8.150 nan 0.000 0.463 97 Y N 0.664 120.981 120.300 0.028 0.000 2.512 97 Y HA 0.443 4.988 4.550 -0.009 0.000 0.348 97 Y C 0.177 176.103 175.900 0.043 0.000 0.990 97 Y CA -0.767 57.355 58.100 0.037 0.000 1.033 97 Y CB 2.274 40.762 38.460 0.046 0.000 1.259 97 Y HN 0.557 nan 8.280 nan 0.000 0.461 98 K N 1.701 122.222 120.400 0.202 0.000 2.211 98 K HA 0.433 4.749 4.320 -0.008 0.000 0.275 98 K C -0.881 175.818 176.600 0.166 0.000 1.024 98 K CA -0.560 55.811 56.287 0.140 0.000 0.887 98 K CB 1.152 33.706 32.500 0.091 0.000 1.084 98 K HN 0.539 nan 8.250 nan 0.000 0.463 99 T N 2.404 117.046 114.554 0.148 0.000 2.744 99 T HA 0.230 4.576 4.350 -0.008 0.000 0.291 99 T C -0.329 174.436 174.700 0.108 0.000 0.957 99 T CA -0.270 61.925 62.100 0.158 0.000 1.002 99 T CB 0.905 69.882 68.868 0.182 0.000 0.919 99 T HN 0.410 nan 8.240 nan 0.000 0.468 100 T N 4.848 119.463 114.554 0.102 0.000 2.879 100 T HA 0.338 4.683 4.350 -0.008 0.000 0.290 100 T C -0.433 174.302 174.700 0.059 0.000 0.993 100 T CA -0.981 61.160 62.100 0.068 0.000 0.975 100 T CB 1.476 70.381 68.868 0.061 0.000 0.981 100 T HN 0.350 nan 8.240 nan 0.000 0.439 101 Q N 1.549 121.371 119.800 0.036 0.000 2.259 101 Q HA 0.812 5.147 4.340 -0.008 0.000 0.246 101 Q C -0.321 175.699 176.000 0.034 0.000 0.920 101 Q CA -0.538 55.283 55.803 0.030 0.000 0.895 101 Q CB 1.852 30.589 28.738 -0.001 0.000 1.220 101 Q HN 0.887 nan 8.270 nan 0.000 0.439 102 A N 2.154 124.998 122.820 0.040 0.000 2.599 102 A HA 0.592 4.908 4.320 -0.008 0.000 0.290 102 A C -1.302 176.301 177.584 0.031 0.000 1.101 102 A CA -0.695 51.362 52.037 0.034 0.000 0.674 102 A CB 1.671 20.694 19.000 0.038 0.000 1.277 102 A HN 0.637 nan 8.150 nan 0.000 0.419 103 N N 0.726 119.437 118.700 0.017 0.000 2.577 103 N HA 0.431 5.166 4.740 -0.008 0.000 0.275 103 N C -1.333 174.158 175.510 -0.032 0.000 1.091 103 N CA -0.040 53.008 53.050 -0.003 0.000 0.843 103 N CB 0.941 39.422 38.487 -0.010 0.000 1.295 103 N HN 0.668 nan 8.380 nan 0.000 0.530 104 K N 0.823 121.201 120.400 -0.036 0.000 2.469 104 K HA 0.404 4.720 4.320 -0.008 0.000 0.268 104 K C -0.791 175.753 176.600 -0.093 0.000 1.027 104 K CA -0.807 55.444 56.287 -0.059 0.000 0.893 104 K CB 1.729 34.258 32.500 0.048 0.000 1.460 104 K HN 0.358 nan 8.250 nan 0.000 0.449 105 H N 1.445 120.542 119.070 0.046 0.000 2.610 105 H HA 0.226 4.777 4.556 -0.007 0.000 0.336 105 H C 0.030 175.364 175.328 0.010 0.000 1.087 105 H CA -0.079 55.989 56.048 0.032 0.000 1.405 105 H CB 0.572 30.350 29.762 0.028 0.000 1.460 105 H HN 0.466 nan 8.280 nan 0.000 0.538 106 I N 0.378 121.000 120.570 0.086 0.000 2.577 106 I HA 0.514 4.679 4.170 -0.008 0.000 0.305 106 I C -0.430 175.586 176.117 -0.167 0.000 0.986 106 I CA -0.891 60.375 61.300 -0.057 0.000 1.189 106 I CB 1.523 39.514 38.000 -0.016 0.000 1.355 106 I HN 0.336 nan 8.210 nan 0.000 0.476 107 I N 5.746 126.087 120.570 -0.381 0.000 2.447 107 I HA 0.493 4.658 4.170 -0.008 0.000 0.287 107 I C -0.511 175.337 176.117 -0.449 0.000 1.023 107 I CA -0.874 60.244 61.300 -0.303 0.000 1.083 107 I CB 1.958 39.829 38.000 -0.215 0.000 1.245 107 I HN 0.576 nan 8.210 nan 0.000 0.434 108 V N 2.646 122.396 119.914 -0.272 0.000 3.040 108 V HA 0.920 5.035 4.120 -0.008 0.000 0.312 108 V C -0.161 175.871 176.094 -0.103 0.000 1.115 108 V CA -0.780 61.375 62.300 -0.243 0.000 0.998 108 V CB 1.766 33.417 31.823 -0.287 0.000 1.042 108 V HN 0.733 nan 8.190 nan 0.000 0.433 109 A N 1.632 124.428 122.820 -0.040 0.000 2.309 109 A HA 0.746 5.062 4.320 -0.008 0.000 0.298 109 A C -0.061 177.439 177.584 -0.141 0.000 1.165 109 A CA -0.288 51.739 52.037 -0.017 0.000 0.821 109 A CB 0.334 19.360 19.000 0.044 0.000 1.102 109 A HN 1.181 nan 8.150 nan 0.000 0.500 110 c N 1.219 119.719 118.600 -0.167 0.000 2.456 110 c HA 0.897 5.463 4.570 -0.008 0.000 0.325 110 c C 0.103 173.916 174.090 -0.461 0.000 1.217 110 c CA -0.354 55.665 56.329 -0.516 0.000 1.687 110 c CB 0.828 42.728 42.510 -1.016 0.000 2.270 110 c HN 1.012 nan 8.230 nan 0.000 0.499 111 E N 0.464 120.425 120.200 -0.399 0.000 2.396 111 E HA 0.521 4.866 4.350 -0.008 0.000 0.280 111 E C -0.319 176.308 176.600 0.045 0.000 1.065 111 E CA 0.293 56.674 56.400 -0.031 0.000 0.831 111 E CB 1.889 31.593 29.700 0.005 0.000 1.272 111 E HN 1.468 nan 8.360 nan 0.000 0.443 112 G N 2.004 110.902 108.800 0.164 0.000 2.728 112 G HA2 -0.146 3.809 3.960 -0.008 0.000 0.294 112 G HA3 -0.146 3.809 3.960 -0.008 0.000 0.294 112 G C -1.127 173.858 174.900 0.142 0.000 1.342 112 G CA -0.231 44.937 45.100 0.113 0.000 0.866 112 G HN 0.596 nan 8.290 nan 0.000 0.534 113 N N 1.164 119.911 118.700 0.078 0.000 2.504 113 N HA 0.612 5.348 4.740 -0.008 0.000 0.280 113 N C -1.502 174.031 175.510 0.040 0.000 1.052 113 N CA -0.983 52.103 53.050 0.061 0.000 0.887 113 N CB 1.197 39.704 38.487 0.034 0.000 1.323 113 N HN 0.748 nan 8.380 nan 0.000 0.509 114 P HA 0.034 nan 4.420 nan 0.000 0.267 114 P C -0.856 176.495 177.300 0.085 0.000 1.200 114 P CA -0.071 63.059 63.100 0.050 0.000 0.772 114 P CB 0.467 32.183 31.700 0.026 0.000 0.855 115 Y N 3.152 123.413 120.300 -0.064 0.000 2.640 115 Y HA 0.311 4.857 4.550 -0.007 0.000 0.355 115 Y C 0.226 176.054 175.900 -0.121 0.000 1.088 115 Y CA -0.419 57.627 58.100 -0.089 0.000 1.443 115 Y CB -0.411 37.984 38.460 -0.107 0.000 1.224 115 Y HN 0.251 nan 8.280 nan 0.000 0.516 116 V N 3.729 123.493 119.914 -0.249 0.000 3.155 116 V HA 0.758 4.874 4.120 -0.008 0.000 0.313 116 V C -2.904 172.942 176.094 -0.412 0.000 1.162 116 V CA -3.448 58.677 62.300 -0.291 0.000 1.048 116 V CB 1.927 33.658 31.823 -0.153 0.000 1.092 116 V HN 0.413 nan 8.190 nan 0.000 0.447 117 P HA 0.277 nan 4.420 nan 0.000 0.267 117 P C 0.391 177.287 177.300 -0.672 0.000 1.205 117 P CA 0.336 62.968 63.100 -0.780 0.000 0.765 117 P CB 0.920 31.806 31.700 -1.357 0.000 0.828 118 V N -0.268 119.409 119.914 -0.396 0.000 3.398 118 V HA 0.343 4.458 4.120 -0.008 0.000 0.298 118 V C 0.126 176.333 176.094 0.189 0.000 1.496 118 V CA 0.340 62.602 62.300 -0.064 0.000 1.044 118 V CB -0.494 31.316 31.823 -0.021 0.000 0.880 118 V HN 0.609 nan 8.190 nan 0.000 0.443 119 H N -0.289 118.802 119.070 0.036 0.000 3.112 119 H HA 0.403 4.954 4.556 -0.007 0.000 0.347 119 H C -2.456 173.007 175.328 0.226 0.000 1.188 119 H CA -0.528 55.654 56.048 0.223 0.000 1.240 119 H CB 2.354 32.169 29.762 0.089 0.000 1.920 119 H HN 0.164 nan 8.280 nan 0.000 0.535 120 F N 4.537 124.143 119.950 -0.574 0.000 2.371 120 F HA 0.172 4.696 4.527 -0.006 0.000 0.363 120 F C 0.711 176.076 175.800 -0.725 0.000 1.122 120 F CA -0.256 57.412 58.000 -0.553 0.000 1.129 120 F CB 0.855 39.225 39.000 -1.050 0.000 1.173 120 F HN 0.679 nan 8.300 nan 0.000 0.489 121 D N 3.536 123.624 120.400 -0.520 0.000 2.149 121 D HA 0.373 5.008 4.640 -0.008 0.000 0.206 121 D C -0.038 176.210 176.300 -0.087 0.000 0.967 121 D CA 1.410 55.343 54.000 -0.111 0.000 0.848 121 D CB 0.413 41.203 40.800 -0.017 0.000 0.998 121 D HN 0.633 nan 8.370 nan 0.000 0.474 122 A N -1.354 121.281 122.820 -0.308 0.000 2.415 122 A HA 0.529 4.845 4.320 -0.008 0.000 0.294 122 A C -1.465 176.066 177.584 -0.088 0.000 1.019 122 A CA -0.239 51.785 52.037 -0.023 0.000 0.603 122 A CB 0.359 19.367 19.000 0.013 0.000 1.382 122 A HN 0.201 nan 8.150 nan 0.000 0.483 123 S N -0.543 115.225 115.700 0.114 0.000 2.526 123 S HA 0.880 5.346 4.470 -0.008 0.000 0.293 123 S C -0.197 174.458 174.600 0.093 0.000 1.092 123 S CA 0.032 58.303 58.200 0.119 0.000 0.980 123 S CB 1.054 64.385 63.200 0.218 0.000 1.048 123 S HN 2.294 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.978 119.914 0.107 0.000 2.409 124 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 124 V CA 0.000 62.365 62.300 0.109 0.000 1.235 124 V CB 0.000 31.859 31.823 0.060 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556