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 1o0h_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 0.000 176.610 176.600 0.017 0.000 0.988 1 K CA 0.000 56.295 56.287 0.013 0.000 0.838 1 K CB 0.000 32.507 32.500 0.011 0.000 1.064 2 E N 2.699 122.910 120.200 0.018 0.000 2.820 2 E HA -0.036 4.309 4.350 -0.009 0.000 0.251 2 E C -0.605 176.013 176.600 0.030 0.000 0.944 2 E CA 0.765 57.179 56.400 0.023 0.000 0.955 2 E CB 0.263 29.976 29.700 0.021 0.000 0.904 2 E HN 0.411 nan 8.360 nan 0.000 0.513 3 T N 1.460 116.035 114.554 0.035 0.000 2.828 3 T HA 0.334 4.679 4.350 -0.009 0.000 0.290 3 T C 1.233 175.967 174.700 0.057 0.000 1.019 3 T CA -0.270 61.854 62.100 0.040 0.000 1.031 3 T CB 1.620 70.511 68.868 0.038 0.000 1.001 3 T HN 0.486 nan 8.240 nan 0.000 0.531 4 A N 1.420 124.276 122.820 0.060 0.000 1.933 4 A HA 0.173 4.488 4.320 -0.009 0.000 0.218 4 A C 2.635 180.293 177.584 0.123 0.000 1.175 4 A CA 1.743 53.834 52.037 0.088 0.000 0.628 4 A CB -1.499 17.545 19.000 0.073 0.000 0.814 4 A HN 1.236 nan 8.150 nan 0.000 0.444 5 A N -0.167 122.704 122.820 0.086 0.000 1.898 5 A HA 0.184 4.499 4.320 -0.009 0.000 0.216 5 A C 2.491 180.166 177.584 0.153 0.000 1.181 5 A CA 1.989 54.084 52.037 0.097 0.000 0.620 5 A CB -0.953 18.070 19.000 0.039 0.000 0.819 5 A HN 1.032 nan 8.150 nan 0.000 0.442 6 A N -0.239 122.645 122.820 0.105 0.000 1.930 6 A HA -0.135 4.180 4.320 -0.009 0.000 0.217 6 A C 2.116 179.756 177.584 0.094 0.000 1.175 6 A CA 1.923 54.015 52.037 0.092 0.000 0.627 6 A CB -0.422 18.613 19.000 0.058 0.000 0.815 6 A HN 0.562 nan 8.150 nan 0.000 0.443 7 K N -1.402 119.056 120.400 0.097 0.000 2.097 7 K HA -0.156 4.159 4.320 -0.009 0.000 0.206 7 K C 1.772 178.419 176.600 0.079 0.000 1.049 7 K CA 1.564 57.891 56.287 0.067 0.000 0.933 7 K CB -0.340 32.203 32.500 0.072 0.000 0.717 7 K HN 0.401 nan 8.250 nan 0.000 0.442 8 F N 2.198 122.187 119.950 0.066 0.000 2.095 8 F HA -0.185 4.338 4.527 -0.007 0.000 0.298 8 F C 1.873 177.730 175.800 0.094 0.000 1.104 8 F CA 1.780 59.866 58.000 0.144 0.000 1.232 8 F CB 0.021 39.109 39.000 0.148 0.000 0.987 8 F HN 0.134 nan 8.300 nan 0.000 0.475 9 E N -0.122 120.207 120.200 0.216 0.000 2.077 9 E HA -0.261 4.084 4.350 -0.009 0.000 0.193 9 E C 2.329 178.921 176.600 -0.013 0.000 0.989 9 E CA 1.168 57.639 56.400 0.118 0.000 0.800 9 E CB -0.313 29.477 29.700 0.150 0.000 0.746 9 E HN 0.412 nan 8.360 nan 0.000 0.452 10 R N 1.024 121.506 120.500 -0.030 0.000 2.081 10 R HA -0.165 4.169 4.340 -0.009 0.000 0.235 10 R C 2.129 178.346 176.300 -0.137 0.000 1.131 10 R CA 1.562 57.631 56.100 -0.053 0.000 0.960 10 R CB 0.081 30.356 30.300 -0.042 0.000 0.856 10 R HN 0.191 nan 8.270 nan 0.000 0.436 11 Q N -1.559 118.029 119.800 -0.353 0.000 2.212 11 Q HA -0.061 4.274 4.340 -0.009 0.000 0.199 11 Q C 0.940 176.323 176.000 -1.027 0.000 0.950 11 Q CA 0.803 56.179 55.803 -0.712 0.000 0.863 11 Q CB 0.459 28.576 28.738 -1.034 0.000 0.944 11 Q HN 0.577 nan 8.270 nan 0.000 0.465 12 H N -1.981 116.768 119.070 -0.535 0.000 3.360 12 H HA 0.266 4.816 4.556 -0.009 0.000 0.262 12 H C 0.047 175.190 175.328 -0.309 0.000 1.149 12 H CA 0.016 55.652 56.048 -0.687 0.000 1.181 12 H CB 0.954 30.038 29.762 -1.129 0.000 1.564 12 H HN 0.082 nan 8.280 nan 0.000 0.565 13 M N 1.465 121.054 119.600 -0.018 0.000 2.205 13 M HA 0.232 4.707 4.480 -0.009 0.000 0.344 13 M C -0.629 175.774 176.300 0.170 0.000 1.085 13 M CA -0.274 55.086 55.300 0.100 0.000 1.001 13 M CB 1.655 34.324 32.600 0.115 0.000 1.626 13 M HN -0.016 nan 8.290 nan 0.000 0.442 14 D N 1.107 121.618 120.400 0.185 0.000 2.472 14 D HA 0.321 4.955 4.640 -0.009 0.000 0.248 14 D C 0.078 176.527 176.300 0.248 0.000 1.271 14 D CA -0.014 54.102 54.000 0.193 0.000 0.888 14 D CB 0.856 41.781 40.800 0.208 0.000 1.337 14 D HN 0.421 nan 8.370 nan 0.000 0.526 15 S N 0.042 115.835 115.700 0.154 0.000 2.436 15 S HA -0.109 4.356 4.470 -0.009 0.000 0.228 15 S C 2.075 176.734 174.600 0.098 0.000 1.014 15 S CA 0.861 59.141 58.200 0.134 0.000 0.950 15 S CB -0.027 63.230 63.200 0.094 0.000 0.784 15 S HN 0.627 nan 8.310 nan 0.000 0.504 16 S N 2.637 118.383 115.700 0.076 0.000 2.434 16 S HA -0.209 4.256 4.470 -0.009 0.000 0.240 16 S C 1.373 175.979 174.600 0.010 0.000 1.052 16 S CA 1.633 59.854 58.200 0.036 0.000 1.198 16 S CB -1.929 61.284 63.200 0.023 0.000 1.124 16 S HN 0.641 nan 8.310 nan 0.000 0.426 17 T N 0.188 114.730 114.554 -0.021 0.000 2.813 17 T HA 0.499 4.844 4.350 -0.009 0.000 0.297 17 T C 1.306 175.905 174.700 -0.167 0.000 1.036 17 T CA -0.119 61.898 62.100 -0.139 0.000 1.044 17 T CB 1.278 69.977 68.868 -0.281 0.000 0.993 17 T HN 0.592 nan 8.240 nan 0.000 0.535 18 S N 0.264 115.850 115.700 -0.189 0.000 2.456 18 S HA 0.482 4.946 4.470 -0.009 0.000 0.224 18 S C 0.966 175.445 174.600 -0.201 0.000 1.035 18 S CA 0.008 58.140 58.200 -0.114 0.000 0.940 18 S CB -0.332 62.826 63.200 -0.070 0.000 0.799 18 S HN 1.171 nan 8.310 nan 0.000 0.508 19 A N 1.151 123.731 122.820 -0.399 0.000 3.423 19 A HA 0.952 5.266 4.320 -0.009 0.000 0.226 19 A C 1.117 178.229 177.584 -0.786 0.000 1.055 19 A CA -0.226 51.562 52.037 -0.415 0.000 0.786 19 A CB -0.225 18.654 19.000 -0.202 0.000 1.400 19 A HN 0.572 nan 8.150 nan 0.000 0.673 20 A N -1.255 121.246 122.820 -0.531 0.000 2.243 20 A HA 0.426 4.740 4.320 -0.009 0.000 0.195 20 A C 1.609 178.833 177.584 -0.599 0.000 1.405 20 A CA 2.874 54.456 52.037 -0.759 0.000 0.651 20 A CB -0.896 17.854 19.000 -0.417 0.000 1.010 20 A HN 2.144 nan 8.150 nan 0.000 0.506 21 S N -4.348 111.186 115.700 -0.278 0.000 7.281 21 S HA 0.113 4.577 4.470 -0.009 0.000 0.048 21 S C 0.082 174.657 174.600 -0.041 0.000 1.495 21 S CA 1.006 59.141 58.200 -0.108 0.000 1.013 21 S CB -1.152 62.056 63.200 0.014 0.000 1.073 21 S HN 1.862 nan 8.310 nan 0.000 0.541 22 S N 1.109 116.823 115.700 0.024 0.000 2.740 22 S HA 0.632 5.097 4.470 -0.009 0.000 0.300 22 S C 0.915 175.554 174.600 0.066 0.000 1.147 22 S CA 0.516 58.735 58.200 0.032 0.000 0.871 22 S CB 1.066 64.285 63.200 0.032 0.000 1.173 22 S HN 1.250 nan 8.310 nan 0.000 0.510 23 S N 0.010 115.743 115.700 0.054 0.000 2.500 23 S HA -0.092 4.372 4.470 -0.009 0.000 0.239 23 S C 0.967 175.620 174.600 0.089 0.000 0.989 23 S CA 1.406 59.647 58.200 0.068 0.000 0.951 23 S CB -0.871 62.358 63.200 0.048 0.000 0.759 23 S HN 0.778 nan 8.310 nan 0.000 0.523 24 N N -0.148 118.603 118.700 0.084 0.000 2.236 24 N HA 0.127 4.862 4.740 -0.009 0.000 0.196 24 N C 0.894 176.446 175.510 0.070 0.000 1.114 24 N CA -0.382 52.711 53.050 0.071 0.000 0.859 24 N CB -0.370 38.140 38.487 0.039 0.000 0.982 24 N HN 0.461 nan 8.380 nan 0.000 0.493 25 Y N 0.280 120.567 120.300 -0.022 0.000 2.081 25 Y HA -0.350 4.194 4.550 -0.009 0.000 0.280 25 Y C 2.038 177.891 175.900 -0.079 0.000 1.163 25 Y CA 1.943 60.006 58.100 -0.062 0.000 1.135 25 Y CB -0.609 37.815 38.460 -0.060 0.000 0.970 25 Y HN 0.188 nan 8.280 nan 0.000 0.498 26 c N 0.878 119.507 118.600 0.048 0.000 2.432 26 c HA -0.184 4.380 4.570 -0.009 0.000 0.277 26 c C 2.529 176.521 174.090 -0.163 0.000 1.249 26 c CA 1.278 57.557 56.329 -0.083 0.000 1.725 26 c CB -1.377 41.187 42.510 0.090 0.000 2.028 26 c HN 0.653 nan 8.230 nan 0.000 0.477 27 N N 0.603 119.310 118.700 0.012 0.000 2.094 27 N HA -0.202 4.533 4.740 -0.009 0.000 0.191 27 N C 1.763 177.239 175.510 -0.056 0.000 1.023 27 N CA 1.409 54.500 53.050 0.069 0.000 0.857 27 N CB -0.660 37.887 38.487 0.100 0.000 1.013 27 N HN 0.703 nan 8.380 nan 0.000 0.426 28 Q N -0.296 119.423 119.800 -0.135 0.000 2.049 28 Q HA 0.023 4.358 4.340 -0.009 0.000 0.198 28 Q C 1.890 177.722 176.000 -0.279 0.000 0.971 28 Q CA 0.939 56.635 55.803 -0.178 0.000 0.833 28 Q CB 0.110 28.740 28.738 -0.180 0.000 0.896 28 Q HN 0.185 nan 8.270 nan 0.000 0.434 29 M N -0.360 118.942 119.600 -0.497 0.000 2.156 29 M HA -0.105 4.370 4.480 -0.009 0.000 0.264 29 M C 2.112 178.217 176.300 -0.324 0.000 1.067 29 M CA 1.060 55.986 55.300 -0.624 0.000 1.131 29 M CB -0.521 31.285 32.600 -1.324 0.000 1.368 29 M HN 0.368 nan 8.290 nan 0.000 0.416 30 M N -0.026 119.423 119.600 -0.252 0.000 2.159 30 M HA -0.189 4.286 4.480 -0.009 0.000 0.263 30 M C 2.069 178.320 176.300 -0.082 0.000 1.063 30 M CA 1.523 56.724 55.300 -0.164 0.000 1.110 30 M CB -1.221 31.111 32.600 -0.445 0.000 1.374 30 M HN 0.263 nan 8.290 nan 0.000 0.411 31 K N -0.129 120.225 120.400 -0.077 0.000 2.031 31 K HA -0.064 4.251 4.320 -0.009 0.000 0.205 31 K C 2.042 178.614 176.600 -0.047 0.000 1.049 31 K CA 1.498 57.767 56.287 -0.030 0.000 0.939 31 K CB 0.104 32.591 32.500 -0.021 0.000 0.717 31 K HN 0.120 nan 8.250 nan 0.000 0.438 32 S N 0.640 116.287 115.700 -0.089 0.000 2.419 32 S HA -0.038 4.426 4.470 -0.009 0.000 0.235 32 S C 1.318 175.880 174.600 -0.063 0.000 1.019 32 S CA 0.920 59.068 58.200 -0.086 0.000 0.982 32 S CB -0.057 63.062 63.200 -0.135 0.000 0.789 32 S HN 0.267 nan 8.310 nan 0.000 0.490 33 R N 1.268 121.737 120.500 -0.051 0.000 2.427 33 R HA 0.273 4.607 4.340 -0.009 0.000 0.262 33 R C -0.146 176.139 176.300 -0.026 0.000 0.943 33 R CA -0.157 55.928 56.100 -0.024 0.000 1.081 33 R CB -0.701 29.616 30.300 0.028 0.000 1.166 33 R HN 0.241 nan 8.270 nan 0.000 0.534 34 N N 0.527 119.215 118.700 -0.019 0.000 2.747 34 N HA -0.166 4.568 4.740 -0.009 0.000 0.249 34 N C 0.187 175.691 175.510 -0.009 0.000 1.107 34 N CA 0.597 53.642 53.050 -0.008 0.000 0.707 34 N CB -1.544 36.938 38.487 -0.010 0.000 1.054 34 N HN 0.300 nan 8.380 nan 0.000 0.555 35 L N -0.496 120.721 121.223 -0.010 0.000 2.628 35 L HA 0.153 4.487 4.340 -0.009 0.000 0.229 35 L C 1.453 178.354 176.870 0.051 0.000 1.137 35 L CA 1.065 55.898 54.840 -0.011 0.000 0.909 35 L CB 0.148 42.171 42.059 -0.059 0.000 1.137 35 L HN 0.300 nan 8.230 nan 0.000 0.470 36 T N -5.479 109.124 114.554 0.082 0.000 3.275 36 T HA 0.090 4.435 4.350 -0.009 0.000 0.298 36 T C 1.219 176.033 174.700 0.189 0.000 0.988 36 T CA -0.444 61.754 62.100 0.163 0.000 0.936 36 T CB 0.438 69.428 68.868 0.204 0.000 1.159 36 T HN 0.034 nan 8.240 nan 0.000 0.519 37 K N 1.685 122.148 120.400 0.104 0.000 1.965 37 K HA -0.150 4.165 4.320 -0.009 0.000 0.220 37 K C 1.420 178.102 176.600 0.138 0.000 1.046 37 K CA 1.843 58.194 56.287 0.107 0.000 0.974 37 K CB -0.330 32.196 32.500 0.043 0.000 0.738 37 K HN 0.229 nan 8.250 nan 0.000 0.444 38 D N 0.313 120.695 120.400 -0.030 0.000 2.360 38 D HA 0.010 4.645 4.640 -0.009 0.000 0.210 38 D C -0.330 175.554 176.300 -0.693 0.000 1.047 38 D CA 0.122 54.009 54.000 -0.189 0.000 0.854 38 D CB 0.493 41.225 40.800 -0.114 0.000 0.936 38 D HN 0.314 nan 8.370 nan 0.000 0.514 39 R N -1.978 118.170 120.500 -0.587 0.000 2.765 39 R HA 0.312 4.647 4.340 -0.009 0.000 0.277 39 R C -1.531 174.673 176.300 -0.159 0.000 1.028 39 R CA -0.734 54.987 56.100 -0.632 0.000 0.860 39 R CB 0.098 30.181 30.300 -0.361 0.000 1.270 39 R HN -0.201 nan 8.270 nan 0.000 0.484 40 c N 1.832 120.417 118.600 -0.025 0.000 2.349 40 c HA 0.382 4.946 4.570 -0.009 0.000 0.348 40 c C 0.221 174.372 174.090 0.102 0.000 1.223 40 c CA -0.407 55.992 56.329 0.118 0.000 1.746 40 c CB -0.200 42.361 42.510 0.084 0.000 2.360 40 c HN 0.740 nan 8.230 nan 0.000 0.533 41 K N 4.608 125.093 120.400 0.142 0.000 2.436 41 K HA 0.069 4.384 4.320 -0.009 0.000 0.282 41 K C -1.620 175.096 176.600 0.193 0.000 1.044 41 K CA -0.697 55.652 56.287 0.104 0.000 1.028 41 K CB 0.738 33.263 32.500 0.041 0.000 0.919 41 K HN 0.357 nan 8.250 nan 0.000 0.474 42 P HA -0.099 nan 4.420 nan 0.000 0.216 42 P C -0.609 176.798 177.300 0.178 0.000 1.153 42 P CA 0.560 63.737 63.100 0.129 0.000 0.844 42 P CB 0.366 32.101 31.700 0.059 0.000 0.787 43 V N -0.485 119.495 119.914 0.109 0.000 2.686 43 V HA 0.517 4.631 4.120 -0.009 0.000 0.306 43 V C -0.754 175.331 176.094 -0.015 0.000 1.065 43 V CA -0.566 61.775 62.300 0.068 0.000 0.894 43 V CB 1.794 33.648 31.823 0.053 0.000 1.004 43 V HN -0.043 nan 8.190 nan 0.000 0.424 44 N N 1.476 120.120 118.700 -0.094 0.000 2.431 44 N HA 0.547 5.282 4.740 -0.009 0.000 0.275 44 N C -1.186 174.096 175.510 -0.380 0.000 1.091 44 N CA -0.258 52.632 53.050 -0.266 0.000 0.922 44 N CB 2.374 40.621 38.487 -0.401 0.000 1.666 44 N HN 0.606 nan 8.380 nan 0.000 0.484 45 T N 2.584 116.815 114.554 -0.538 0.000 2.824 45 T HA 0.530 4.875 4.350 -0.009 0.000 0.280 45 T C -1.009 173.259 174.700 -0.719 0.000 0.995 45 T CA -0.109 61.631 62.100 -0.601 0.000 1.009 45 T CB 0.221 68.542 68.868 -0.912 0.000 0.955 45 T HN 0.245 nan 8.240 nan 0.000 0.452 46 F N 1.682 121.472 119.950 -0.265 0.000 2.469 46 F HA 0.581 5.102 4.527 -0.010 0.000 0.332 46 F C 0.020 175.554 175.800 -0.444 0.000 1.103 46 F CA -0.987 56.854 58.000 -0.265 0.000 0.979 46 F CB 1.487 40.444 39.000 -0.072 0.000 1.137 46 F HN 0.168 nan 8.300 nan 0.000 0.463 47 V N 3.583 123.389 119.914 -0.180 0.000 2.398 47 V HA 0.215 4.329 4.120 -0.009 0.000 0.286 47 V C 0.333 176.304 176.094 -0.205 0.000 1.026 47 V CA -0.691 61.490 62.300 -0.199 0.000 0.868 47 V CB 1.237 33.077 31.823 0.028 0.000 0.982 47 V HN 0.737 nan 8.190 nan 0.000 0.443 48 H N 1.411 120.530 119.070 0.081 0.000 2.539 48 H HA 0.269 4.819 4.556 -0.009 0.000 0.269 48 H C 0.646 176.002 175.328 0.047 0.000 0.980 48 H CA -0.111 55.967 56.048 0.050 0.000 1.152 48 H CB 0.470 30.233 29.762 0.002 0.000 1.407 48 H HN 0.589 nan 8.280 nan 0.000 0.564 49 E N 1.240 121.517 120.200 0.128 0.000 2.351 49 E HA 0.109 4.454 4.350 -0.009 0.000 0.255 49 E C 0.674 177.331 176.600 0.095 0.000 1.188 49 E CA -0.302 56.157 56.400 0.099 0.000 0.940 49 E CB 0.933 30.682 29.700 0.081 0.000 1.094 49 E HN 0.224 nan 8.360 nan 0.000 0.474 50 S N 0.117 115.862 115.700 0.075 0.000 2.579 50 S HA -0.011 4.454 4.470 -0.009 0.000 0.275 50 S C 1.159 175.805 174.600 0.076 0.000 1.345 50 S CA -0.598 57.643 58.200 0.069 0.000 1.031 50 S CB 0.576 63.807 63.200 0.052 0.000 0.892 50 S HN 0.498 nan 8.310 nan 0.000 0.529 51 L N 2.559 123.828 121.223 0.077 0.000 2.042 51 L HA -0.001 4.334 4.340 -0.009 0.000 0.210 51 L C 2.592 179.496 176.870 0.057 0.000 1.076 51 L CA 2.407 57.297 54.840 0.084 0.000 0.749 51 L CB -1.527 40.580 42.059 0.079 0.000 0.893 51 L HN 0.960 nan 8.230 nan 0.000 0.432 52 A N -0.803 122.042 122.820 0.042 0.000 1.883 52 A HA -0.252 4.063 4.320 -0.009 0.000 0.217 52 A C 2.022 179.619 177.584 0.022 0.000 1.186 52 A CA 2.056 54.109 52.037 0.027 0.000 0.624 52 A CB -0.901 18.115 19.000 0.025 0.000 0.822 52 A HN 0.527 nan 8.150 nan 0.000 0.444 53 D N -0.596 119.824 120.400 0.033 0.000 2.144 53 D HA -0.069 4.566 4.640 -0.009 0.000 0.200 53 D C 2.027 178.342 176.300 0.025 0.000 0.978 53 D CA 1.250 55.269 54.000 0.031 0.000 0.833 53 D CB -0.259 40.567 40.800 0.044 0.000 0.961 53 D HN 0.221 nan 8.370 nan 0.000 0.470 54 V N 0.652 120.593 119.914 0.045 0.000 2.379 54 V HA -0.209 3.906 4.120 -0.009 0.000 0.245 54 V C 2.365 178.443 176.094 -0.027 0.000 1.044 54 V CA 1.409 63.738 62.300 0.049 0.000 1.036 54 V CB -0.473 31.435 31.823 0.142 0.000 0.664 54 V HN 0.190 nan 8.190 nan 0.000 0.453 55 Q N 0.021 119.800 119.800 -0.034 0.000 2.170 55 Q HA -0.153 4.181 4.340 -0.009 0.000 0.203 55 Q C 2.351 178.285 176.000 -0.110 0.000 0.976 55 Q CA 1.613 57.360 55.803 -0.092 0.000 0.858 55 Q CB -0.404 28.301 28.738 -0.054 0.000 0.907 55 Q HN 0.671 nan 8.270 nan 0.000 0.433 56 A N 0.377 123.155 122.820 -0.069 0.000 2.070 56 A HA -0.110 4.205 4.320 -0.009 0.000 0.220 56 A C 2.221 179.728 177.584 -0.129 0.000 1.159 56 A CA 0.904 52.896 52.037 -0.074 0.000 0.656 56 A CB -0.453 18.530 19.000 -0.028 0.000 0.800 56 A HN 0.214 nan 8.150 nan 0.000 0.453 57 V N -0.877 118.952 119.914 -0.140 0.000 2.568 57 V HA -0.321 3.794 4.120 -0.009 0.000 0.253 57 V C 2.312 178.230 176.094 -0.294 0.000 1.072 57 V CA 1.839 64.032 62.300 -0.178 0.000 1.084 57 V CB -1.196 30.556 31.823 -0.119 0.000 0.676 57 V HN 0.717 nan 8.190 nan 0.000 0.469 58 c N 0.801 119.164 118.600 -0.394 0.000 2.466 58 c HA -0.026 4.538 4.570 -0.009 0.000 0.283 58 c C 2.361 175.974 174.090 -0.794 0.000 1.472 58 c CA 1.068 56.949 56.329 -0.746 0.000 1.765 58 c CB -1.631 40.548 42.510 -0.552 0.000 1.724 58 c HN 0.734 nan 8.230 nan 0.000 0.560 59 S N -1.544 113.918 115.700 -0.397 0.000 2.664 59 S HA 0.252 4.717 4.470 -0.009 0.000 0.245 59 S C 0.290 174.813 174.600 -0.128 0.000 1.019 59 S CA -0.426 57.649 58.200 -0.208 0.000 0.996 59 S CB 0.024 63.171 63.200 -0.090 0.000 0.878 59 S HN 0.701 nan 8.310 nan 0.000 0.493 60 Q N 1.404 121.072 119.800 -0.219 0.000 3.078 60 Q HA 0.406 4.741 4.340 -0.009 0.000 0.209 60 Q C -0.395 175.488 176.000 -0.195 0.000 1.169 60 Q CA -0.805 54.670 55.803 -0.547 0.000 0.335 60 Q CB 0.290 28.441 28.738 -0.979 0.000 5.772 60 Q HN 0.285 nan 8.270 nan 0.000 0.311 61 K N 2.335 122.570 120.400 -0.275 0.000 2.284 61 K HA 0.087 4.401 4.320 -0.009 0.000 0.287 61 K C -0.646 175.939 176.600 -0.026 0.000 1.081 61 K CA 0.007 56.309 56.287 0.024 0.000 0.910 61 K CB 0.184 32.733 32.500 0.082 0.000 1.088 61 K HN 0.369 nan 8.250 nan 0.000 0.478 62 N N 3.777 122.427 118.700 -0.084 0.000 2.497 62 N HA 0.096 4.830 4.740 -0.009 0.000 0.268 62 N C -0.747 174.598 175.510 -0.274 0.000 1.171 62 N CA -0.287 52.502 53.050 -0.435 0.000 0.948 62 N CB 0.763 39.065 38.487 -0.307 0.000 1.069 62 N HN 0.369 nan 8.380 nan 0.000 0.460 63 V N 0.202 119.920 119.914 -0.326 0.000 3.159 63 V HA 0.788 4.903 4.120 -0.009 0.000 0.308 63 V C -0.195 175.790 176.094 -0.181 0.000 1.190 63 V CA -1.193 60.992 62.300 -0.191 0.000 1.037 63 V CB 0.944 32.682 31.823 -0.142 0.000 1.060 63 V HN 0.714 nan 8.190 nan 0.000 0.437 64 A N 0.890 123.641 122.820 -0.116 0.000 2.445 64 A HA 0.577 4.892 4.320 -0.009 0.000 0.242 64 A C 0.420 177.958 177.584 -0.077 0.000 1.075 64 A CA 0.019 52.002 52.037 -0.089 0.000 0.777 64 A CB -0.118 18.846 19.000 -0.061 0.000 1.013 64 A HN 1.245 nan 8.150 nan 0.000 0.493 65 c N 1.192 119.757 118.600 -0.058 0.000 2.443 65 c HA 0.273 4.838 4.570 -0.009 0.000 0.369 65 c C 2.026 176.107 174.090 -0.015 0.000 1.241 65 c CA -0.593 55.720 56.329 -0.027 0.000 2.413 65 c CB 0.659 43.161 42.510 -0.013 0.000 2.451 65 c HN 1.048 nan 8.230 nan 0.000 0.595 66 K N 1.601 122.007 120.400 0.011 0.000 2.113 66 K HA -0.188 4.127 4.320 -0.009 0.000 0.208 66 K C 1.448 178.046 176.600 -0.003 0.000 1.047 66 K CA 2.006 58.300 56.287 0.012 0.000 0.928 66 K CB -0.183 32.343 32.500 0.043 0.000 0.716 66 K HN 0.776 nan 8.250 nan 0.000 0.446 67 N N -0.489 118.201 118.700 -0.017 0.000 2.461 67 N HA -0.021 4.714 4.740 -0.009 0.000 0.188 67 N C 0.981 176.474 175.510 -0.029 0.000 1.134 67 N CA 1.081 54.112 53.050 -0.032 0.000 0.878 67 N CB 0.531 38.982 38.487 -0.061 0.000 0.972 67 N HN 0.270 nan 8.380 nan 0.000 0.456 68 G N -0.828 107.956 108.800 -0.026 0.000 2.241 68 G HA2 -0.306 3.649 3.960 -0.009 0.000 0.244 68 G HA3 -0.306 3.649 3.960 -0.009 0.000 0.244 68 G C -0.089 174.794 174.900 -0.030 0.000 0.998 68 G CA 0.172 45.256 45.100 -0.026 0.000 0.621 68 G HN 0.505 nan 8.290 nan 0.000 0.519 69 Q N 0.346 120.127 119.800 -0.032 0.000 2.492 69 Q HA 0.467 4.802 4.340 -0.009 0.000 0.238 69 Q C 1.167 177.142 176.000 -0.041 0.000 1.045 69 Q CA 0.957 56.743 55.803 -0.029 0.000 0.934 69 Q CB 0.437 29.159 28.738 -0.026 0.000 1.276 69 Q HN 0.508 nan 8.270 nan 0.000 0.521 70 T N -2.174 112.355 114.554 -0.042 0.000 3.331 70 T HA 0.118 4.463 4.350 -0.009 0.000 0.282 70 T C 0.123 174.765 174.700 -0.097 0.000 1.010 70 T CA -0.626 61.429 62.100 -0.076 0.000 0.928 70 T CB -0.252 68.576 68.868 -0.066 0.000 1.154 70 T HN 0.616 nan 8.240 nan 0.000 0.516 71 N N 0.211 118.880 118.700 -0.052 0.000 2.320 71 N HA 0.150 4.884 4.740 -0.009 0.000 0.237 71 N C -0.320 175.168 175.510 -0.037 0.000 1.129 71 N CA -0.415 52.647 53.050 0.021 0.000 0.854 71 N CB -0.557 38.005 38.487 0.125 0.000 1.083 71 N HN 0.309 nan 8.380 nan 0.000 0.504 72 c N 0.585 119.059 118.600 -0.209 0.000 2.364 72 c HA 0.570 5.135 4.570 -0.009 0.000 0.356 72 c C -0.652 173.145 174.090 -0.487 0.000 1.201 72 c CA -0.315 55.902 56.329 -0.186 0.000 2.227 72 c CB -0.316 42.121 42.510 -0.121 0.000 2.387 72 c HN 0.407 nan 8.230 nan 0.000 0.546 73 Y N 0.675 120.903 120.300 -0.120 0.000 2.421 73 Y HA 0.441 4.985 4.550 -0.009 0.000 0.339 73 Y C -0.054 175.750 175.900 -0.160 0.000 0.996 73 Y CA -0.412 57.608 58.100 -0.134 0.000 1.046 73 Y CB 1.191 39.562 38.460 -0.148 0.000 1.226 73 Y HN 0.621 nan 8.280 nan 0.000 0.445 74 Q N 2.126 121.904 119.800 -0.036 0.000 2.271 74 Q HA 0.483 4.818 4.340 -0.009 0.000 0.258 74 Q C -0.477 175.481 176.000 -0.070 0.000 0.936 74 Q CA -0.827 54.941 55.803 -0.059 0.000 0.909 74 Q CB 1.145 29.840 28.738 -0.071 0.000 1.253 74 Q HN 0.775 nan 8.270 nan 0.000 0.440 75 S N 3.332 119.024 115.700 -0.013 0.000 2.533 75 S HA 0.028 4.493 4.470 -0.009 0.000 0.282 75 S C 0.368 175.072 174.600 0.173 0.000 1.304 75 S CA -0.338 57.871 58.200 0.015 0.000 1.063 75 S CB 0.328 63.572 63.200 0.072 0.000 0.881 75 S HN 0.664 nan 8.310 nan 0.000 0.493 76 Y N 2.466 122.849 120.300 0.137 0.000 2.224 76 Y HA 0.031 4.575 4.550 -0.009 0.000 0.289 76 Y C 1.659 177.714 175.900 0.259 0.000 1.146 76 Y CA 0.324 58.508 58.100 0.141 0.000 1.182 76 Y CB -0.757 37.754 38.460 0.084 0.000 0.983 76 Y HN 0.583 nan 8.280 nan 0.000 0.524 77 S N -0.521 115.385 115.700 0.343 0.000 2.651 77 S HA 0.376 4.841 4.470 -0.009 0.000 0.291 77 S C 0.263 174.833 174.600 -0.049 0.000 1.141 77 S CA -0.708 57.591 58.200 0.166 0.000 1.027 77 S CB 1.312 64.574 63.200 0.103 0.000 1.043 77 S HN 0.297 nan 8.310 nan 0.000 0.530 78 T N 0.051 114.436 114.554 -0.282 0.000 2.868 78 T HA 0.618 4.963 4.350 -0.009 0.000 0.292 78 T C -0.226 174.405 174.700 -0.116 0.000 1.028 78 T CA -0.501 61.379 62.100 -0.367 0.000 1.059 78 T CB 0.082 68.747 68.868 -0.337 0.000 0.991 78 T HN 0.477 nan 8.240 nan 0.000 0.531 79 M N 1.576 121.135 119.600 -0.068 0.000 2.572 79 M HA 0.375 4.849 4.480 -0.009 0.000 0.299 79 M C 0.068 176.378 176.300 0.017 0.000 1.205 79 M CA -0.903 54.397 55.300 0.001 0.000 0.876 79 M CB 2.638 35.259 32.600 0.035 0.000 1.728 79 M HN 0.762 nan 8.290 nan 0.000 0.458 80 S N 3.374 119.102 115.700 0.046 0.000 2.488 80 S HA 0.548 5.013 4.470 -0.009 0.000 0.278 80 S C -0.605 174.037 174.600 0.070 0.000 1.259 80 S CA -0.533 57.717 58.200 0.084 0.000 1.061 80 S CB -0.305 62.972 63.200 0.128 0.000 0.910 80 S HN 0.556 nan 8.310 nan 0.000 0.491 81 I N 1.727 122.327 120.570 0.050 0.000 3.074 81 I HA 0.716 4.881 4.170 -0.009 0.000 0.310 81 I C -0.893 175.231 176.117 0.011 0.000 1.153 81 I CA -0.811 60.444 61.300 -0.074 0.000 0.993 81 I CB 2.434 40.416 38.000 -0.030 0.000 1.237 81 I HN 0.341 nan 8.210 nan 0.000 0.443 82 T N 1.639 116.183 114.554 -0.017 0.000 2.841 82 T HA 0.359 4.704 4.350 -0.009 0.000 0.285 82 T C -1.170 173.588 174.700 0.096 0.000 0.991 82 T CA -0.400 61.767 62.100 0.112 0.000 0.966 82 T CB 1.188 70.189 68.868 0.223 0.000 0.962 82 T HN 0.500 nan 8.240 nan 0.000 0.438 83 D N 2.046 122.490 120.400 0.074 0.000 2.280 83 D HA 0.338 4.972 4.640 -0.009 0.000 0.243 83 D C -0.418 175.944 176.300 0.103 0.000 1.129 83 D CA -0.175 53.853 54.000 0.048 0.000 0.848 83 D CB 1.057 41.882 40.800 0.041 0.000 1.107 83 D HN 0.480 nan 8.370 nan 0.000 0.471 84 c N 3.147 121.798 118.600 0.085 0.000 2.303 84 c HA 0.572 5.136 4.570 -0.009 0.000 0.326 84 c C 0.553 174.745 174.090 0.169 0.000 1.285 84 c CA -0.772 55.632 56.329 0.125 0.000 1.675 84 c CB 0.232 42.750 42.510 0.013 0.000 2.289 84 c HN 0.512 nan 8.230 nan 0.000 0.512 85 R N 2.244 122.904 120.500 0.267 0.000 2.538 85 R HA 0.315 4.650 4.340 -0.009 0.000 0.292 85 R C -0.424 176.019 176.300 0.239 0.000 1.008 85 R CA -0.315 55.924 56.100 0.233 0.000 0.896 85 R CB 1.143 31.515 30.300 0.120 0.000 1.187 85 R HN 0.914 nan 8.270 nan 0.000 0.440 86 E N 2.326 122.597 120.200 0.118 0.000 2.442 86 E HA -0.020 4.324 4.350 -0.009 0.000 0.262 86 E C -0.341 176.195 176.600 -0.106 0.000 1.004 86 E CA 0.114 56.372 56.400 -0.236 0.000 0.928 86 E CB 0.746 30.283 29.700 -0.270 0.000 0.937 86 E HN 0.633 nan 8.360 nan 0.000 0.446 87 T N 0.981 115.453 114.554 -0.138 0.000 2.828 87 T HA 0.232 4.577 4.350 -0.009 0.000 0.290 87 T C 1.262 175.928 174.700 -0.056 0.000 1.019 87 T CA -0.318 61.745 62.100 -0.062 0.000 1.031 87 T CB 1.407 70.245 68.868 -0.052 0.000 1.001 87 T HN 0.528 nan 8.240 nan 0.000 0.531 88 G N 0.099 108.882 108.800 -0.029 0.000 2.471 88 G HA2 -0.095 3.860 3.960 -0.009 0.000 0.219 88 G HA3 -0.095 3.860 3.960 -0.009 0.000 0.219 88 G C 1.488 176.372 174.900 -0.026 0.000 1.125 88 G CA 0.643 45.730 45.100 -0.022 0.000 0.775 88 G HN 0.967 nan 8.290 nan 0.000 0.548 89 S N -0.795 114.887 115.700 -0.031 0.000 2.540 89 S HA 0.305 4.770 4.470 -0.009 0.000 0.218 89 S C 1.049 175.624 174.600 -0.040 0.000 0.977 89 S CA 0.312 58.495 58.200 -0.028 0.000 0.918 89 S CB 0.207 63.394 63.200 -0.022 0.000 0.806 89 S HN 0.181 nan 8.310 nan 0.000 0.496 90 S N 1.921 117.582 115.700 -0.065 0.000 2.549 90 S HA 0.347 4.812 4.470 -0.009 0.000 0.283 90 S C -0.438 174.131 174.600 -0.051 0.000 1.320 90 S CA -0.245 57.903 58.200 -0.087 0.000 1.058 90 S CB 0.338 63.432 63.200 -0.177 0.000 0.882 90 S HN 0.579 nan 8.310 nan 0.000 0.498 91 K N 3.900 124.283 120.400 -0.029 0.000 2.619 91 K HA 0.167 4.482 4.320 -0.009 0.000 0.251 91 K C -1.424 175.203 176.600 0.045 0.000 0.987 91 K CA -0.744 55.551 56.287 0.014 0.000 0.844 91 K CB 0.822 33.325 32.500 0.006 0.000 1.237 91 K HN 0.716 nan 8.250 nan 0.000 0.447 92 Y N 5.867 126.147 120.300 -0.034 0.000 2.903 92 Y HA -0.021 4.529 4.550 -0.001 0.000 0.338 92 Y C -1.422 174.470 175.900 -0.013 0.000 1.265 92 Y CA -0.441 57.648 58.100 -0.018 0.000 1.532 92 Y CB 0.792 39.246 38.460 -0.009 0.000 1.293 92 Y HN 0.554 nan 8.280 nan 0.000 0.609 93 P HA -0.006 nan 4.420 nan 0.000 0.249 93 P C -0.758 176.346 177.300 -0.326 0.000 1.229 93 P CA 0.572 63.052 63.100 -1.033 0.000 0.788 93 P CB 0.127 31.265 31.700 -0.936 0.000 1.072 94 N N 0.383 118.981 118.700 -0.169 0.000 3.050 94 N HA 0.080 4.814 4.740 -0.009 0.000 0.289 94 N C -0.390 175.096 175.510 -0.039 0.000 1.209 94 N CA 0.004 53.005 53.050 -0.080 0.000 1.154 94 N CB -0.848 37.599 38.487 -0.067 0.000 1.444 94 N HN 0.123 nan 8.380 nan 0.000 0.529 95 c N 1.569 120.172 118.600 0.006 0.000 2.627 95 c HA 0.547 5.112 4.570 -0.009 0.000 0.404 95 c C 1.020 175.064 174.090 -0.077 0.000 1.340 95 c CA -0.854 55.464 56.329 -0.019 0.000 1.758 95 c CB -1.652 40.948 42.510 0.150 0.000 2.501 95 c HN 0.597 nan 8.230 nan 0.000 0.588 96 A N 4.076 126.740 122.820 -0.260 0.000 2.355 96 A HA 0.839 5.153 4.320 -0.009 0.000 0.317 96 A C -1.293 176.055 177.584 -0.393 0.000 1.094 96 A CA -0.361 51.571 52.037 -0.175 0.000 0.764 96 A CB 0.718 19.662 19.000 -0.092 0.000 1.230 96 A HN 0.796 nan 8.150 nan 0.000 0.448 97 Y N 0.541 120.862 120.300 0.034 0.000 2.545 97 Y HA 0.602 5.146 4.550 -0.010 0.000 0.348 97 Y C 0.155 176.084 175.900 0.049 0.000 1.002 97 Y CA -0.860 57.267 58.100 0.044 0.000 1.039 97 Y CB 2.209 40.703 38.460 0.056 0.000 1.271 97 Y HN 0.646 nan 8.280 nan 0.000 0.467 98 K N 0.920 121.446 120.400 0.210 0.000 2.183 98 K HA 0.459 4.774 4.320 -0.009 0.000 0.274 98 K C -0.991 175.712 176.600 0.173 0.000 1.009 98 K CA -0.246 56.131 56.287 0.149 0.000 0.888 98 K CB 0.975 33.534 32.500 0.098 0.000 1.078 98 K HN 0.626 nan 8.250 nan 0.000 0.459 99 T N 3.787 118.431 114.554 0.151 0.000 2.744 99 T HA 0.379 4.723 4.350 -0.009 0.000 0.291 99 T C -0.849 173.911 174.700 0.100 0.000 0.957 99 T CA -0.406 61.787 62.100 0.155 0.000 1.002 99 T CB 0.883 69.855 68.868 0.172 0.000 0.919 99 T HN 0.589 nan 8.240 nan 0.000 0.468 100 T N 4.523 119.132 114.554 0.091 0.000 2.881 100 T HA 0.324 4.668 4.350 -0.009 0.000 0.291 100 T C -0.222 174.506 174.700 0.047 0.000 0.990 100 T CA -0.852 61.283 62.100 0.059 0.000 0.976 100 T CB 1.328 70.230 68.868 0.057 0.000 0.970 100 T HN 0.504 nan 8.240 nan 0.000 0.438 101 Q N 1.551 121.365 119.800 0.023 0.000 2.299 101 Q HA 0.752 5.086 4.340 -0.009 0.000 0.246 101 Q C -0.293 175.722 176.000 0.025 0.000 0.935 101 Q CA -0.751 55.062 55.803 0.016 0.000 0.887 101 Q CB 1.328 30.057 28.738 -0.015 0.000 1.223 101 Q HN 0.801 nan 8.270 nan 0.000 0.439 102 A N 2.222 125.061 122.820 0.032 0.000 2.599 102 A HA 0.639 4.954 4.320 -0.009 0.000 0.290 102 A C -1.562 176.037 177.584 0.026 0.000 1.101 102 A CA -0.954 51.100 52.037 0.028 0.000 0.674 102 A CB 1.516 20.536 19.000 0.034 0.000 1.277 102 A HN 0.777 nan 8.150 nan 0.000 0.419 103 N N 0.392 119.100 118.700 0.012 0.000 2.576 103 N HA 0.531 5.265 4.740 -0.009 0.000 0.269 103 N C -1.278 174.212 175.510 -0.033 0.000 1.058 103 N CA -0.385 52.660 53.050 -0.008 0.000 0.860 103 N CB 1.617 40.095 38.487 -0.015 0.000 1.249 103 N HN 0.569 nan 8.380 nan 0.000 0.525 104 K N 0.354 120.731 120.400 -0.038 0.000 2.509 104 K HA 0.413 4.728 4.320 -0.009 0.000 0.266 104 K C -0.996 175.554 176.600 -0.082 0.000 0.987 104 K CA -0.912 55.347 56.287 -0.047 0.000 0.868 104 K CB 1.793 34.322 32.500 0.049 0.000 1.421 104 K HN 0.403 nan 8.250 nan 0.000 0.444 105 H N 1.596 120.690 119.070 0.040 0.000 2.732 105 H HA 0.170 4.721 4.556 -0.009 0.000 0.351 105 H C 0.190 175.521 175.328 0.004 0.000 1.090 105 H CA 0.148 56.212 56.048 0.026 0.000 1.431 105 H CB 0.576 30.350 29.762 0.020 0.000 1.447 105 H HN 0.483 nan 8.280 nan 0.000 0.582 106 I N 0.199 120.821 120.570 0.088 0.000 2.577 106 I HA 0.512 4.677 4.170 -0.009 0.000 0.305 106 I C -0.456 175.561 176.117 -0.168 0.000 0.986 106 I CA -0.893 60.371 61.300 -0.060 0.000 1.189 106 I CB 1.528 39.532 38.000 0.007 0.000 1.355 106 I HN 0.330 nan 8.210 nan 0.000 0.476 107 I N 5.896 126.234 120.570 -0.387 0.000 2.447 107 I HA 0.484 4.649 4.170 -0.009 0.000 0.287 107 I C -0.514 175.324 176.117 -0.465 0.000 1.023 107 I CA -0.884 60.226 61.300 -0.316 0.000 1.083 107 I CB 1.924 39.782 38.000 -0.238 0.000 1.245 107 I HN 0.570 nan 8.210 nan 0.000 0.434 108 V N 2.612 122.356 119.914 -0.284 0.000 2.962 108 V HA 0.928 5.042 4.120 -0.009 0.000 0.313 108 V C -0.134 175.896 176.094 -0.106 0.000 1.099 108 V CA -0.750 61.396 62.300 -0.256 0.000 0.971 108 V CB 1.756 33.421 31.823 -0.264 0.000 1.028 108 V HN 0.736 nan 8.190 nan 0.000 0.430 109 A N 1.705 124.498 122.820 -0.045 0.000 2.309 109 A HA 0.767 5.082 4.320 -0.009 0.000 0.298 109 A C -0.113 177.403 177.584 -0.113 0.000 1.165 109 A CA -0.311 51.731 52.037 0.008 0.000 0.821 109 A CB 0.502 19.565 19.000 0.105 0.000 1.102 109 A HN 1.180 nan 8.150 nan 0.000 0.500 110 c N 1.083 119.595 118.600 -0.147 0.000 2.507 110 c HA 0.891 5.455 4.570 -0.009 0.000 0.319 110 c C 0.068 173.885 174.090 -0.455 0.000 1.208 110 c CA -0.357 55.681 56.329 -0.486 0.000 1.619 110 c CB 0.906 42.875 42.510 -0.902 0.000 2.230 110 c HN 1.013 nan 8.230 nan 0.000 0.492 111 E N 0.437 120.382 120.200 -0.426 0.000 2.401 111 E HA 0.531 4.875 4.350 -0.009 0.000 0.280 111 E C -0.276 176.329 176.600 0.010 0.000 1.039 111 E CA 0.303 56.662 56.400 -0.069 0.000 0.814 111 E CB 1.988 31.682 29.700 -0.010 0.000 1.275 111 E HN 1.423 nan 8.360 nan 0.000 0.448 112 G N 2.085 110.977 108.800 0.154 0.000 2.728 112 G HA2 -0.218 3.737 3.960 -0.009 0.000 0.294 112 G HA3 -0.218 3.737 3.960 -0.009 0.000 0.294 112 G C -1.007 173.979 174.900 0.142 0.000 1.342 112 G CA -0.189 44.977 45.100 0.110 0.000 0.866 112 G HN 0.640 nan 8.290 nan 0.000 0.534 113 N N 0.951 119.698 118.700 0.080 0.000 2.504 113 N HA 0.549 5.284 4.740 -0.009 0.000 0.280 113 N C -1.849 173.687 175.510 0.042 0.000 1.052 113 N CA -1.135 51.955 53.050 0.065 0.000 0.887 113 N CB 1.373 39.885 38.487 0.041 0.000 1.323 113 N HN 0.692 nan 8.380 nan 0.000 0.509 114 P HA 0.013 nan 4.420 nan 0.000 0.272 114 P C -1.193 176.158 177.300 0.085 0.000 1.230 114 P CA -0.053 63.080 63.100 0.055 0.000 0.788 114 P CB 0.694 32.412 31.700 0.030 0.000 0.949 115 Y N 2.566 122.833 120.300 -0.055 0.000 2.585 115 Y HA 0.355 4.900 4.550 -0.008 0.000 0.354 115 Y C 0.089 175.922 175.900 -0.111 0.000 1.024 115 Y CA -0.262 57.792 58.100 -0.077 0.000 1.321 115 Y CB -0.235 38.174 38.460 -0.086 0.000 1.151 115 Y HN 0.267 nan 8.280 nan 0.000 0.525 116 V N 3.943 123.670 119.914 -0.312 0.000 3.160 116 V HA 0.748 4.862 4.120 -0.009 0.000 0.310 116 V C -3.011 172.826 176.094 -0.429 0.000 1.181 116 V CA -3.292 58.821 62.300 -0.311 0.000 1.047 116 V CB 2.002 33.726 31.823 -0.165 0.000 1.068 116 V HN 0.448 nan 8.190 nan 0.000 0.441 117 P HA 0.310 nan 4.420 nan 0.000 0.268 117 P C 0.372 177.300 177.300 -0.619 0.000 1.204 117 P CA 0.341 62.985 63.100 -0.760 0.000 0.768 117 P CB 0.980 31.841 31.700 -1.399 0.000 0.842 118 V N -0.579 119.144 119.914 -0.319 0.000 3.398 118 V HA 0.420 4.535 4.120 -0.009 0.000 0.298 118 V C -0.200 176.044 176.094 0.251 0.000 1.496 118 V CA 0.136 62.435 62.300 -0.001 0.000 1.044 118 V CB -0.815 31.009 31.823 0.002 0.000 0.880 118 V HN 0.621 nan 8.190 nan 0.000 0.443 119 H N -0.277 118.874 119.070 0.135 0.000 3.123 119 H HA 0.536 5.086 4.556 -0.009 0.000 0.346 119 H C -2.182 173.299 175.328 0.255 0.000 1.138 119 H CA -0.792 55.405 56.048 0.248 0.000 1.273 119 H CB 1.697 31.518 29.762 0.099 0.000 1.926 119 H HN 0.126 nan 8.280 nan 0.000 0.524 120 F N 4.616 124.266 119.950 -0.500 0.000 2.371 120 F HA 0.241 4.764 4.527 -0.007 0.000 0.363 120 F C 0.506 175.800 175.800 -0.843 0.000 1.122 120 F CA -0.190 57.463 58.000 -0.580 0.000 1.129 120 F CB 0.898 39.343 39.000 -0.925 0.000 1.173 120 F HN 0.776 nan 8.300 nan 0.000 0.489 121 D N 3.490 123.408 120.400 -0.804 0.000 2.197 121 D HA 0.349 4.983 4.640 -0.009 0.000 0.212 121 D C -0.092 176.065 176.300 -0.238 0.000 0.963 121 D CA 1.301 55.073 54.000 -0.381 0.000 0.864 121 D CB 0.439 41.143 40.800 -0.160 0.000 1.009 121 D HN 0.593 nan 8.370 nan 0.000 0.479 122 A N -1.261 121.297 122.820 -0.437 0.000 2.490 122 A HA 0.549 4.863 4.320 -0.009 0.000 0.292 122 A C -1.346 176.119 177.584 -0.198 0.000 1.047 122 A CA -0.280 51.669 52.037 -0.148 0.000 0.632 122 A CB 0.583 19.543 19.000 -0.066 0.000 1.323 122 A HN 0.128 nan 8.150 nan 0.000 0.448 123 S N -0.413 115.325 115.700 0.064 0.000 2.503 123 S HA 0.888 5.353 4.470 -0.009 0.000 0.301 123 S C -0.535 174.108 174.600 0.070 0.000 1.087 123 S CA -0.436 57.818 58.200 0.089 0.000 1.042 123 S CB 1.413 64.734 63.200 0.202 0.000 1.043 123 S HN 1.647 nan 8.310 nan 0.000 0.489 124 V N 0.000 119.968 119.914 0.090 0.000 2.409 124 V HA 0.000 4.115 4.120 -0.009 0.000 0.244 124 V CA 0.000 62.357 62.300 0.096 0.000 1.235 124 V CB 0.000 31.851 31.823 0.046 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556