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 3fik_1_M DATA FIRST_RESID 1 DATA SEQUENCE MLQPKRTKFR KMHKGRNRGL AQGTDVSFGS FGLKAVGRGR LTARQIEAAR DATA SEQUENCE RAMTRAVKRQ GKIWIRVFPD KPITEKPLAV RMGKGKGNVE YWVALIQPGK DATA SEQUENCE VLYEMDGVPE ELAREAFKLA AAKLPIKTTF VTKTVM 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.341 176.300 0.069 0.000 1.140 1 M CA 0.000 55.398 55.300 0.164 0.000 0.988 1 M CB 0.000 32.777 32.600 0.294 0.000 1.302 2 L N 2.241 123.432 121.223 -0.054 0.000 2.346 2 L HA 0.740 5.080 4.340 0.000 0.000 0.274 2 L C -0.193 176.320 176.870 -0.595 0.000 1.007 2 L CA -1.173 53.508 54.840 -0.265 0.000 0.818 2 L CB 2.129 43.957 42.059 -0.384 0.000 1.284 2 L HN 0.798 nan 8.230 nan 0.000 0.424 3 Q N 2.755 122.172 119.800 -0.638 0.000 2.354 3 Q HA 0.461 4.801 4.340 0.000 0.000 0.244 3 Q C -2.605 172.990 176.000 -0.675 0.000 0.969 3 Q CA -1.410 53.823 55.803 -0.950 0.000 0.885 3 Q CB 0.176 28.596 28.738 -0.530 0.000 1.241 3 Q HN 0.215 nan 8.270 nan 0.000 0.461 4 P HA 0.150 nan 4.420 nan 0.000 0.301 4 P C -0.682 176.548 177.300 -0.116 0.000 1.338 4 P CA -0.758 62.192 63.100 -0.251 0.000 0.834 4 P CB 1.468 33.072 31.700 -0.159 0.000 0.967 5 K N 3.654 124.051 120.400 -0.006 0.000 2.113 5 K HA -0.105 4.215 4.320 0.000 0.000 0.208 5 K C 0.400 176.986 176.600 -0.024 0.000 1.047 5 K CA 0.918 57.198 56.287 -0.013 0.000 0.928 5 K CB -0.073 32.437 32.500 0.016 0.000 0.716 5 K HN 0.385 nan 8.250 nan 0.000 0.446 6 R N -0.016 120.475 120.500 -0.014 0.000 2.854 6 R HA 0.412 4.752 4.340 0.000 0.000 0.271 6 R C -0.974 175.315 176.300 -0.019 0.000 0.994 6 R CA -0.756 55.330 56.100 -0.022 0.000 0.945 6 R CB 2.375 32.658 30.300 -0.028 0.000 1.194 6 R HN -0.081 nan 8.270 nan 0.000 0.476 7 T N 0.200 114.737 114.554 -0.028 0.000 2.896 7 T HA 0.305 4.655 4.350 0.000 0.000 0.297 7 T C 0.135 174.781 174.700 -0.091 0.000 1.108 7 T CA -0.704 61.382 62.100 -0.023 0.000 1.004 7 T CB 2.582 71.459 68.868 0.014 0.000 1.159 7 T HN 0.588 nan 8.240 nan 0.000 0.499 8 K N -0.034 120.271 120.400 -0.158 0.000 2.410 8 K HA 0.361 4.681 4.320 0.000 0.000 0.204 8 K C -0.647 175.638 176.600 -0.526 0.000 1.268 8 K CA 0.193 56.225 56.287 -0.426 0.000 0.896 8 K CB 0.496 32.639 32.500 -0.594 0.000 1.401 8 K HN 0.399 nan 8.250 nan 0.000 0.479 9 F N 0.248 120.232 119.950 0.057 0.000 2.598 9 F HA 0.421 4.948 4.527 0.000 0.000 0.327 9 F C 0.959 176.809 175.800 0.083 0.000 1.057 9 F CA -1.040 56.992 58.000 0.052 0.000 0.957 9 F CB 1.578 40.596 39.000 0.029 0.000 1.278 9 F HN -0.202 nan 8.300 nan 0.000 0.484 10 R N 0.295 120.977 120.500 0.304 0.000 2.074 10 R HA 0.220 4.560 4.340 0.000 0.000 0.218 10 R C -0.512 175.883 176.300 0.158 0.000 1.137 10 R CA 0.790 57.009 56.100 0.199 0.000 0.998 10 R CB 0.000 30.384 30.300 0.140 0.000 0.895 10 R HN 0.402 nan 8.270 nan 0.000 0.442 11 K N -0.137 120.328 120.400 0.108 0.000 2.471 11 K HA 0.377 4.697 4.320 0.000 0.000 0.252 11 K C -0.984 175.619 176.600 0.005 0.000 0.938 11 K CA -0.457 55.855 56.287 0.041 0.000 0.796 11 K CB 2.300 34.809 32.500 0.015 0.000 1.161 11 K HN -0.113 nan 8.250 nan 0.000 0.425 12 M N 1.821 121.432 119.600 0.018 0.000 2.644 12 M HA 0.320 4.800 4.480 0.000 0.000 0.316 12 M C 0.088 176.410 176.300 0.038 0.000 1.200 12 M CA -0.680 54.611 55.300 -0.016 0.000 0.944 12 M CB 1.399 34.029 32.600 0.050 0.000 1.691 12 M HN 0.683 nan 8.290 nan 0.000 0.471 13 H N 0.610 119.660 119.070 -0.032 0.000 2.871 13 H HA -0.022 4.534 4.556 0.000 0.000 0.377 13 H C 0.842 176.157 175.328 -0.021 0.000 1.307 13 H CA 0.015 56.045 56.048 -0.030 0.000 1.449 13 H CB 1.133 30.876 29.762 -0.032 0.000 1.452 13 H HN 0.528 nan 8.280 nan 0.000 0.619 14 K N 0.965 121.421 120.400 0.094 0.000 2.057 14 K HA -0.068 4.252 4.320 0.000 0.000 0.207 14 K C 0.635 177.249 176.600 0.024 0.000 1.049 14 K CA 0.992 57.295 56.287 0.027 0.000 0.931 14 K CB -0.264 32.228 32.500 -0.013 0.000 0.714 14 K HN 0.906 nan 8.250 nan 0.000 0.440 15 G N 0.457 109.279 108.800 0.037 0.000 2.814 15 G HA2 -0.197 3.763 3.960 0.000 0.000 0.677 15 G HA3 -0.197 3.763 3.960 0.000 0.000 0.677 15 G C -1.147 173.758 174.900 0.009 0.000 1.429 15 G CA -0.604 44.514 45.100 0.032 0.000 0.868 15 G HN 0.231 nan 8.290 nan 0.000 0.553 16 R N 0.672 121.176 120.500 0.008 0.000 2.507 16 R HA 0.366 4.706 4.340 0.000 0.000 0.298 16 R C -0.099 176.202 176.300 0.002 0.000 1.087 16 R CA -0.958 55.142 56.100 0.000 0.000 0.917 16 R CB 1.275 31.575 30.300 -0.001 0.000 1.173 16 R HN 0.700 nan 8.270 nan 0.000 0.472 17 N N 1.230 119.929 118.700 -0.001 0.000 2.515 17 N HA 0.345 5.085 4.740 0.000 0.000 0.279 17 N C -0.472 175.037 175.510 -0.001 0.000 1.164 17 N CA -0.087 52.963 53.050 -0.000 0.000 0.982 17 N CB 1.033 39.517 38.487 -0.005 0.000 1.170 17 N HN 0.326 nan 8.380 nan 0.000 0.474 18 R N 0.181 120.681 120.500 -0.000 0.000 2.922 18 R HA 0.552 4.892 4.340 0.000 0.000 0.256 18 R C -0.101 176.198 176.300 -0.002 0.000 1.138 18 R CA -1.164 54.935 56.100 -0.001 0.000 0.995 18 R CB 0.954 31.253 30.300 -0.000 0.000 1.226 18 R HN 0.623 nan 8.270 nan 0.000 0.481 19 G N 0.418 109.216 108.800 -0.003 0.000 2.636 19 G HA2 0.461 4.421 3.960 0.000 0.000 0.246 19 G HA3 0.461 4.421 3.960 0.000 0.000 0.246 19 G C -0.441 174.456 174.900 -0.005 0.000 1.216 19 G CA -0.243 44.855 45.100 -0.004 0.000 0.854 19 G HN 0.603 nan 8.290 nan 0.000 0.572 20 L N -1.870 119.348 121.223 -0.008 0.000 0.585 20 L HA 0.148 4.488 4.340 0.000 0.000 0.356 20 L C -0.122 176.741 176.870 -0.011 0.000 1.005 20 L CA 0.338 55.172 54.840 -0.011 0.000 1.223 20 L CB -1.254 40.799 42.059 -0.010 0.000 0.027 20 L HN 1.686 nan 8.230 nan 0.000 0.092 21 A N 1.959 124.769 122.820 -0.016 0.000 2.585 21 A HA 0.535 4.856 4.320 0.000 0.000 0.299 21 A C -0.913 176.654 177.584 -0.028 0.000 1.047 21 A CA -0.399 51.627 52.037 -0.018 0.000 0.723 21 A CB 1.517 20.507 19.000 -0.018 0.000 1.275 21 A HN 0.691 nan 8.150 nan 0.000 0.408 22 Q N 0.720 120.503 119.800 -0.029 0.000 2.330 22 Q HA 0.433 4.773 4.340 0.000 0.000 0.279 22 Q C 0.577 176.543 176.000 -0.055 0.000 1.024 22 Q CA 1.578 57.359 55.803 -0.037 0.000 0.900 22 Q CB 0.535 29.255 28.738 -0.030 0.000 1.221 22 Q HN 2.512 nan 8.270 nan 0.000 0.396 23 G N 2.445 111.203 108.800 -0.071 0.000 3.269 23 G HA2 -0.140 3.820 3.960 0.000 0.000 0.668 23 G HA3 -0.140 3.820 3.960 0.000 0.000 0.668 23 G C -0.009 174.835 174.900 -0.093 0.000 1.100 23 G CA -0.125 44.915 45.100 -0.100 0.000 0.940 23 G HN 0.645 nan 8.290 nan 0.000 0.438 24 T N 0.695 115.194 114.554 -0.093 0.000 3.131 24 T HA 0.245 4.596 4.350 0.000 0.000 0.283 24 T C 0.039 174.686 174.700 -0.088 0.000 0.906 24 T CA 0.705 62.759 62.100 -0.077 0.000 0.882 24 T CB 0.554 69.390 68.868 -0.054 0.000 1.208 24 T HN 0.784 nan 8.240 nan 0.000 0.561 25 D N 1.847 122.181 120.400 -0.110 0.000 2.780 25 D HA 0.456 5.096 4.640 0.000 0.000 0.242 25 D C -0.032 176.166 176.300 -0.169 0.000 1.135 25 D CA -0.629 53.301 54.000 -0.116 0.000 0.859 25 D CB 1.825 42.573 40.800 -0.088 0.000 1.530 25 D HN 0.063 nan 8.370 nan 0.000 0.493 26 V N 1.877 121.687 119.914 -0.174 0.000 2.694 26 V HA 0.349 4.469 4.120 0.000 0.000 0.306 26 V C 0.304 176.254 176.094 -0.240 0.000 1.054 26 V CA 0.378 62.546 62.300 -0.220 0.000 1.161 26 V CB 1.167 32.888 31.823 -0.169 0.000 0.916 26 V HN 0.601 nan 8.190 nan 0.000 0.490 27 S N 2.167 117.658 115.700 -0.349 0.000 2.661 27 S HA 0.367 4.837 4.470 0.000 0.000 0.275 27 S C 0.643 175.121 174.600 -0.204 0.000 1.075 27 S CA 0.056 58.091 58.200 -0.275 0.000 1.251 27 S CB 0.144 63.168 63.200 -0.293 0.000 1.167 27 S HN 0.769 nan 8.310 nan 0.000 0.648 28 F N 1.787 121.527 119.950 -0.350 0.000 2.678 28 F HA 0.570 5.097 4.527 0.000 0.000 0.305 28 F C 1.360 176.620 175.800 -0.900 0.000 1.090 28 F CA -0.453 57.158 58.000 -0.648 0.000 1.272 28 F CB -0.003 38.497 39.000 -0.834 0.000 1.060 28 F HN 0.216 nan 8.300 nan 0.000 0.576 29 G N -1.321 107.298 108.800 -0.300 0.000 3.058 29 G HA2 0.431 4.391 3.960 0.000 0.000 0.282 29 G HA3 0.431 4.391 3.960 0.000 0.000 0.282 29 G C -0.291 174.526 174.900 -0.139 0.000 1.248 29 G CA -0.017 45.027 45.100 -0.092 0.000 0.822 29 G HN -0.174 nan 8.290 nan 0.000 0.579 30 S N -1.367 114.200 115.700 -0.222 0.000 2.752 30 S HA 0.420 4.890 4.470 0.000 0.000 0.242 30 S C -0.970 173.196 174.600 -0.723 0.000 0.914 30 S CA -0.411 57.535 58.200 -0.424 0.000 1.427 30 S CB -0.234 62.692 63.200 -0.457 0.000 1.244 30 S HN 0.363 nan 8.310 nan 0.000 0.655 31 F N 0.212 120.238 119.950 0.127 0.000 2.675 31 F HA 0.864 5.391 4.527 0.000 0.000 0.324 31 F C 0.644 176.399 175.800 -0.076 0.000 1.106 31 F CA -0.366 57.639 58.000 0.007 0.000 0.970 31 F CB 1.588 40.729 39.000 0.235 0.000 1.385 31 F HN 0.104 nan 8.300 nan 0.000 0.489 32 G N 0.204 108.884 108.800 -0.200 0.000 2.321 32 G HA2 0.476 4.437 3.960 0.000 0.000 0.298 32 G HA3 0.476 4.437 3.960 0.000 0.000 0.298 32 G C -2.454 171.881 174.900 -0.942 0.000 1.385 32 G CA -1.013 43.875 45.100 -0.354 0.000 0.856 32 G HN 0.979 nan 8.290 nan 0.000 0.584 33 L N -1.354 119.259 121.223 -1.017 0.000 2.362 33 L HA 0.922 5.263 4.340 0.000 0.000 0.275 33 L C -0.040 176.629 176.870 -0.335 0.000 0.998 33 L CA -1.149 53.271 54.840 -0.700 0.000 0.820 33 L CB 2.007 43.629 42.059 -0.729 0.000 1.270 33 L HN 0.845 nan 8.230 nan 0.000 0.415 34 K N 2.502 122.789 120.400 -0.188 0.000 2.393 34 K HA 0.948 5.268 4.320 0.000 0.000 0.241 34 K C -0.745 175.816 176.600 -0.064 0.000 1.055 34 K CA -0.814 55.404 56.287 -0.116 0.000 0.951 34 K CB 1.751 34.197 32.500 -0.091 0.000 1.285 34 K HN 0.715 nan 8.250 nan 0.000 0.500 35 A N 0.633 123.428 122.820 -0.041 0.000 2.350 35 A HA 0.598 4.919 4.320 0.000 0.000 0.324 35 A C -1.170 176.407 177.584 -0.011 0.000 1.118 35 A CA -0.815 51.211 52.037 -0.019 0.000 0.783 35 A CB 1.484 20.474 19.000 -0.016 0.000 1.236 35 A HN 0.359 nan 8.150 nan 0.000 0.457 36 V N 1.213 121.127 119.914 0.000 0.000 2.531 36 V HA 0.816 4.936 4.120 0.000 0.000 0.301 36 V C 0.355 176.451 176.094 0.005 0.000 1.034 36 V CA 0.645 62.947 62.300 0.003 0.000 0.865 36 V CB 1.321 33.150 31.823 0.009 0.000 0.995 36 V HN 2.164 nan 8.190 nan 0.000 0.424 37 G N 4.856 113.657 108.800 0.003 0.000 3.233 37 G HA2 -0.038 3.922 3.960 0.000 0.000 0.686 37 G HA3 -0.038 3.922 3.960 0.000 0.000 0.686 37 G C -0.727 174.173 174.900 0.000 0.000 1.153 37 G CA -0.463 44.638 45.100 0.003 0.000 0.853 37 G HN 1.008 nan 8.290 nan 0.000 0.582 38 R N 1.470 121.969 120.500 -0.001 0.000 2.546 38 R HA 0.915 5.255 4.340 0.000 0.000 0.266 38 R C 0.900 177.197 176.300 -0.004 0.000 1.086 38 R CA -0.121 55.977 56.100 -0.004 0.000 1.160 38 R CB 1.457 31.755 30.300 -0.004 0.000 1.138 38 R HN 2.283 nan 8.270 nan 0.000 0.567 39 G N -0.199 108.596 108.800 -0.008 0.000 2.373 39 G HA2 0.159 4.119 3.960 0.000 0.000 0.250 39 G HA3 0.159 4.119 3.960 0.000 0.000 0.250 39 G C -1.682 173.206 174.900 -0.019 0.000 1.304 39 G CA -0.853 44.240 45.100 -0.013 0.000 0.948 39 G HN 0.820 nan 8.290 nan 0.000 0.474 40 R N -0.547 119.935 120.500 -0.029 0.000 2.651 40 R HA 0.703 5.043 4.340 0.000 0.000 0.278 40 R C -1.352 174.920 176.300 -0.047 0.000 1.010 40 R CA -0.986 55.087 56.100 -0.045 0.000 0.896 40 R CB 1.710 31.968 30.300 -0.068 0.000 1.211 40 R HN 0.477 nan 8.270 nan 0.000 0.456 41 L N 2.796 123.992 121.223 -0.045 0.000 2.275 41 L HA 0.253 4.593 4.340 0.000 0.000 0.288 41 L C 1.832 178.657 176.870 -0.075 0.000 1.046 41 L CA -0.600 54.219 54.840 -0.034 0.000 0.805 41 L CB 1.895 43.952 42.059 -0.003 0.000 1.193 41 L HN 0.991 nan 8.230 nan 0.000 0.426 42 T N 0.417 114.927 114.554 -0.074 0.000 2.624 42 T HA -0.291 4.059 4.350 0.000 0.000 0.268 42 T C 1.090 175.776 174.700 -0.023 0.000 1.041 42 T CA 1.298 63.343 62.100 -0.091 0.000 1.159 42 T CB -0.178 68.703 68.868 0.020 0.000 0.863 42 T HN 1.103 nan 8.240 nan 0.000 0.434 43 A N -0.187 122.649 122.820 0.027 0.000 4.541 43 A HA -0.070 4.250 4.320 0.000 0.000 0.157 43 A C 1.486 179.114 177.584 0.075 0.000 1.247 43 A CA 0.637 52.705 52.037 0.053 0.000 1.377 43 A CB -2.133 16.902 19.000 0.059 0.000 0.817 43 A HN 0.505 nan 8.150 nan 0.000 0.691 44 R N 0.146 120.691 120.500 0.075 0.000 2.127 44 R HA -0.069 4.271 4.340 0.000 0.000 0.217 44 R C 2.198 178.537 176.300 0.065 0.000 1.074 44 R CA 1.364 57.509 56.100 0.075 0.000 0.991 44 R CB -0.138 30.206 30.300 0.073 0.000 0.895 44 R HN 0.838 nan 8.270 nan 0.000 0.450 45 Q N 0.541 120.378 119.800 0.062 0.000 2.424 45 Q HA 0.004 4.344 4.340 0.000 0.000 0.204 45 Q C 1.701 177.750 176.000 0.081 0.000 0.933 45 Q CA 0.711 56.551 55.803 0.062 0.000 0.929 45 Q CB 0.258 29.029 28.738 0.055 0.000 1.037 45 Q HN 0.278 nan 8.270 nan 0.000 0.511 46 I N 2.516 123.144 120.570 0.097 0.000 2.353 46 I HA -0.198 3.972 4.170 0.000 0.000 0.248 46 I C 1.764 177.955 176.117 0.123 0.000 1.119 46 I CA 1.472 62.855 61.300 0.138 0.000 1.417 46 I CB -0.520 37.549 38.000 0.116 0.000 1.078 46 I HN 0.430 nan 8.210 nan 0.000 0.421 47 E N 1.096 121.349 120.200 0.088 0.000 2.394 47 E HA 0.308 4.658 4.350 0.000 0.000 0.191 47 E C 0.886 177.522 176.600 0.059 0.000 1.044 47 E CA 0.152 56.597 56.400 0.074 0.000 0.939 47 E CB 0.226 29.965 29.700 0.065 0.000 1.089 47 E HN 0.295 nan 8.360 nan 0.000 0.456 48 A N 0.725 123.579 122.820 0.057 0.000 2.609 48 A HA 0.655 4.975 4.320 0.000 0.000 0.286 48 A C 1.077 178.677 177.584 0.028 0.000 1.138 48 A CA 0.132 52.193 52.037 0.038 0.000 0.960 48 A CB 0.648 19.669 19.000 0.035 0.000 1.208 48 A HN 0.299 nan 8.150 nan 0.000 0.541 49 A N -0.787 122.054 122.820 0.036 0.000 2.538 49 A HA 0.363 4.683 4.320 0.000 0.000 0.276 49 A C 1.139 178.732 177.584 0.015 0.000 0.908 49 A CA -0.111 51.916 52.037 -0.018 0.000 1.042 49 A CB 0.038 19.029 19.000 -0.014 0.000 1.218 49 A HN 0.246 nan 8.150 nan 0.000 0.517 50 R N -0.018 120.528 120.500 0.075 0.000 2.223 50 R HA 0.054 4.394 4.340 0.000 0.000 0.198 50 R C 1.139 177.487 176.300 0.081 0.000 0.984 50 R CA 1.419 57.597 56.100 0.130 0.000 1.018 50 R CB 0.215 30.581 30.300 0.110 0.000 0.945 50 R HN 0.508 nan 8.270 nan 0.000 0.479 51 R N -3.498 117.020 120.500 0.029 0.000 2.320 51 R HA 0.237 4.577 4.340 0.000 0.000 0.218 51 R C 0.714 177.011 176.300 -0.006 0.000 0.694 51 R CA 0.479 56.587 56.100 0.014 0.000 0.936 51 R CB -0.655 29.657 30.300 0.020 0.000 1.574 51 R HN -0.022 nan 8.270 nan 0.000 0.463 52 A N 1.122 123.934 122.820 -0.015 0.000 2.167 52 A HA 0.241 4.561 4.320 0.000 0.000 0.214 52 A C 1.617 179.177 177.584 -0.040 0.000 1.151 52 A CA 0.861 52.885 52.037 -0.021 0.000 0.735 52 A CB -0.435 18.555 19.000 -0.018 0.000 0.802 52 A HN 0.287 nan 8.150 nan 0.000 0.467 53 M N -2.059 117.503 119.600 -0.064 0.000 2.367 53 M HA 0.073 4.553 4.480 0.000 0.000 0.256 53 M C 1.297 177.558 176.300 -0.066 0.000 1.091 53 M CA 0.614 55.866 55.300 -0.079 0.000 1.049 53 M CB 0.183 32.705 32.600 -0.130 0.000 1.406 53 M HN 0.191 nan 8.290 nan 0.000 0.498 54 T N 1.032 115.560 114.554 -0.043 0.000 3.051 54 T HA 0.046 4.396 4.350 0.000 0.000 0.255 54 T C 1.825 176.503 174.700 -0.037 0.000 1.085 54 T CA 0.536 62.616 62.100 -0.033 0.000 1.109 54 T CB 0.001 68.864 68.868 -0.010 0.000 0.921 54 T HN 0.468 nan 8.240 nan 0.000 0.488 55 R N 1.511 121.991 120.500 -0.034 0.000 2.115 55 R HA 0.244 4.584 4.340 0.000 0.000 0.226 55 R C 2.330 178.603 176.300 -0.044 0.000 1.100 55 R CA 1.205 57.285 56.100 -0.033 0.000 0.980 55 R CB -0.407 29.878 30.300 -0.024 0.000 0.875 55 R HN 0.246 nan 8.270 nan 0.000 0.445 56 A N 1.679 124.466 122.820 -0.056 0.000 2.123 56 A HA 0.061 4.381 4.320 0.000 0.000 0.214 56 A C 2.186 179.714 177.584 -0.093 0.000 1.152 56 A CA 0.782 52.777 52.037 -0.070 0.000 0.728 56 A CB -0.036 18.919 19.000 -0.076 0.000 0.814 56 A HN 0.286 nan 8.150 nan 0.000 0.464 57 V N -3.898 115.960 119.914 -0.093 0.000 3.235 57 V HA 0.190 4.311 4.120 0.000 0.000 0.259 57 V C 0.714 176.765 176.094 -0.072 0.000 1.133 57 V CA 0.659 62.899 62.300 -0.099 0.000 1.128 57 V CB -0.934 30.827 31.823 -0.103 0.000 0.757 57 V HN 0.441 nan 8.190 nan 0.000 0.469 58 K N -0.169 120.195 120.400 -0.059 0.000 1.898 58 K HA -0.247 4.073 4.320 0.000 0.000 0.256 58 K C 0.947 177.519 176.600 -0.046 0.000 1.652 58 K CA 1.825 58.084 56.287 -0.046 0.000 0.589 58 K CB -1.225 31.250 32.500 -0.042 0.000 0.785 58 K HN 0.305 nan 8.250 nan 0.000 0.824 59 R N 0.667 121.144 120.500 -0.039 0.000 2.308 59 R HA 0.187 4.527 4.340 0.000 0.000 0.202 59 R C -0.268 176.010 176.300 -0.037 0.000 0.898 59 R CA 0.508 56.584 56.100 -0.039 0.000 1.046 59 R CB 0.113 30.396 30.300 -0.029 0.000 1.026 59 R HN 0.384 nan 8.270 nan 0.000 0.512 60 Q N 0.177 119.959 119.800 -0.031 0.000 2.300 60 Q HA 0.431 4.771 4.340 0.000 0.000 0.280 60 Q C 0.675 176.661 176.000 -0.023 0.000 1.033 60 Q CA 1.014 56.805 55.803 -0.020 0.000 0.903 60 Q CB 0.417 29.143 28.738 -0.019 0.000 1.195 60 Q HN 0.348 nan 8.270 nan 0.000 0.386 61 G N 1.623 110.421 108.800 -0.003 0.000 2.877 61 G HA2 -0.275 3.685 3.960 0.000 0.000 0.279 61 G HA3 -0.275 3.685 3.960 0.000 0.000 0.279 61 G C -0.906 173.930 174.900 -0.106 0.000 1.431 61 G CA -0.203 44.897 45.100 0.001 0.000 0.883 61 G HN 0.674 nan 8.290 nan 0.000 0.547 62 K N -0.915 119.344 120.400 -0.236 0.000 2.501 62 K HA 0.668 4.988 4.320 0.000 0.000 0.252 62 K C -0.930 175.108 176.600 -0.937 0.000 0.934 62 K CA -0.956 55.017 56.287 -0.523 0.000 0.797 62 K CB 1.761 33.928 32.500 -0.555 0.000 1.270 62 K HN 0.672 nan 8.250 nan 0.000 0.431 63 I N 4.304 124.415 120.570 -0.766 0.000 2.412 63 I HA 0.547 4.717 4.170 0.000 0.000 0.296 63 I C -1.024 174.761 176.117 -0.553 0.000 0.987 63 I CA -0.509 60.507 61.300 -0.473 0.000 1.180 63 I CB 0.676 38.620 38.000 -0.094 0.000 1.340 63 I HN 0.619 nan 8.210 nan 0.000 0.455 64 W N 6.952 128.377 121.300 0.208 0.000 3.038 64 W HA 0.577 5.237 4.660 0.000 0.000 0.347 64 W C -0.798 175.843 176.519 0.203 0.000 1.219 64 W CA -0.714 56.754 57.345 0.205 0.000 1.142 64 W CB 1.235 30.869 29.460 0.290 0.000 1.484 64 W HN 0.257 nan 8.180 nan 0.000 0.586 65 I N -1.108 119.713 120.570 0.417 0.000 3.279 65 I HA 0.716 4.886 4.170 0.000 0.000 0.315 65 I C -0.205 175.975 176.117 0.105 0.000 1.187 65 I CA -1.395 59.963 61.300 0.095 0.000 0.953 65 I CB 2.784 40.781 38.000 -0.005 0.000 1.279 65 I HN 0.508 nan 8.210 nan 0.000 0.465 66 R N 1.481 121.942 120.500 -0.066 0.000 2.490 66 R HA 0.390 4.730 4.340 0.000 0.000 0.410 66 R C -1.552 174.717 176.300 -0.052 0.000 0.876 66 R CA -0.054 56.024 56.100 -0.036 0.000 1.061 66 R CB 1.137 31.364 30.300 -0.121 0.000 1.553 66 R HN 0.661 nan 8.270 nan 0.000 0.593 67 V N -1.760 118.115 119.914 -0.066 0.000 2.769 67 V HA 0.771 4.891 4.120 0.000 0.000 0.312 67 V C -0.959 175.218 176.094 0.138 0.000 1.061 67 V CA -0.934 61.351 62.300 -0.025 0.000 0.931 67 V CB 2.046 33.782 31.823 -0.145 0.000 1.010 67 V HN 0.148 nan 8.190 nan 0.000 0.433 68 F N 5.090 125.022 119.950 -0.030 0.000 3.055 68 F HA 0.681 5.209 4.527 0.000 0.000 0.358 68 F C -3.024 172.789 175.800 0.021 0.000 1.262 68 F CA -1.540 56.457 58.000 -0.005 0.000 1.172 68 F CB 2.539 41.538 39.000 -0.003 0.000 1.503 68 F HN 0.505 nan 8.300 nan 0.000 0.621 69 P HA 0.483 nan 4.420 nan 0.000 0.284 69 P C -1.247 175.945 177.300 -0.180 0.000 1.459 69 P CA -0.149 62.862 63.100 -0.148 0.000 0.982 69 P CB 1.504 33.173 31.700 -0.052 0.000 1.184 70 D N 0.906 121.264 120.400 -0.070 0.000 2.682 70 D HA 0.075 4.715 4.640 0.000 0.000 0.291 70 D C -0.434 176.054 176.300 0.314 0.000 1.585 70 D CA -0.126 53.873 54.000 -0.001 0.000 0.845 70 D CB 0.411 41.057 40.800 -0.256 0.000 1.323 70 D HN 0.076 nan 8.370 nan 0.000 0.438 71 K N 1.952 122.505 120.400 0.254 0.000 2.253 71 K HA 0.274 4.594 4.320 0.000 0.000 0.277 71 K C -1.612 175.082 176.600 0.157 0.000 1.053 71 K CA -2.069 54.349 56.287 0.218 0.000 0.892 71 K CB 1.244 33.804 32.500 0.100 0.000 1.102 71 K HN -0.123 nan 8.250 nan 0.000 0.469 72 P HA -0.232 nan 4.420 nan 0.000 0.203 72 P C -0.263 176.857 177.300 -0.299 0.000 1.087 72 P CA 0.867 63.716 63.100 -0.419 0.000 0.952 72 P CB -0.143 31.365 31.700 -0.319 0.000 0.758 73 I N -1.896 118.584 120.570 -0.150 0.000 8.813 73 I HA -0.141 4.029 4.170 0.000 0.000 0.126 73 I C 0.395 176.550 176.117 0.064 0.000 1.855 73 I CA 0.457 61.720 61.300 -0.062 0.000 2.050 73 I CB -2.675 35.230 38.000 -0.158 0.000 3.888 73 I HN 0.264 nan 8.210 nan 0.000 0.173 74 T N 3.144 117.731 114.554 0.056 0.000 2.874 74 T HA 0.728 5.078 4.350 0.000 0.000 0.281 74 T C -0.091 174.638 174.700 0.049 0.000 0.994 74 T CA -0.665 61.444 62.100 0.015 0.000 1.015 74 T CB 3.077 71.936 68.868 -0.015 0.000 1.028 74 T HN 0.650 nan 8.240 nan 0.000 0.523 75 E N 0.392 120.544 120.200 -0.079 0.000 2.304 75 E HA 0.284 4.634 4.350 0.000 0.000 0.277 75 E C -1.586 174.959 176.600 -0.092 0.000 0.898 75 E CA -0.627 55.711 56.400 -0.104 0.000 0.764 75 E CB 2.310 31.861 29.700 -0.249 0.000 1.216 75 E HN 0.746 nan 8.360 nan 0.000 0.419 76 K N 5.043 125.408 120.400 -0.057 0.000 2.425 76 K HA 0.441 4.761 4.320 0.000 0.000 0.259 76 K C -2.409 174.166 176.600 -0.042 0.000 0.978 76 K CA -1.824 54.438 56.287 -0.043 0.000 0.883 76 K CB 1.195 33.680 32.500 -0.026 0.000 1.110 76 K HN 0.166 nan 8.250 nan 0.000 0.436 77 P HA -0.088 nan 4.420 nan 0.000 0.271 77 P C -0.151 177.132 177.300 -0.029 0.000 1.233 77 P CA -0.391 62.684 63.100 -0.042 0.000 0.795 77 P CB 0.407 32.083 31.700 -0.039 0.000 0.936 78 L N 0.026 121.233 121.223 -0.026 0.000 2.482 78 L HA 0.196 4.536 4.340 0.000 0.000 0.273 78 L C 1.116 177.977 176.870 -0.016 0.000 1.228 78 L CA 0.633 55.462 54.840 -0.019 0.000 0.827 78 L CB -1.445 40.603 42.059 -0.018 0.000 1.099 78 L HN 0.773 nan 8.230 nan 0.000 0.494 79 A N 1.562 124.375 122.820 -0.012 0.000 3.091 79 A HA -0.023 4.297 4.320 0.000 0.000 0.271 79 A C -0.308 177.270 177.584 -0.010 0.000 1.400 79 A CA 0.670 52.701 52.037 -0.010 0.000 0.757 79 A CB -1.507 17.488 19.000 -0.010 0.000 1.032 79 A HN 0.764 nan 8.150 nan 0.000 0.519 80 V N 0.062 119.970 119.914 -0.010 0.000 3.120 80 V HA 0.728 4.848 4.120 0.000 0.000 0.303 80 V C 0.431 176.520 176.094 -0.009 0.000 1.238 80 V CA -0.708 61.586 62.300 -0.009 0.000 1.008 80 V CB 1.832 33.649 31.823 -0.010 0.000 1.064 80 V HN 0.810 nan 8.190 nan 0.000 0.434 81 R N 3.999 124.494 120.500 -0.008 0.000 2.738 81 R HA 0.541 4.881 4.340 0.000 0.000 0.275 81 R C -0.559 175.737 176.300 -0.008 0.000 1.121 81 R CA -0.582 55.514 56.100 -0.007 0.000 1.207 81 R CB 0.334 30.630 30.300 -0.006 0.000 1.141 81 R HN 0.540 nan 8.270 nan 0.000 0.571 82 M N 0.655 120.250 119.600 -0.008 0.000 2.294 82 M HA 0.274 4.754 4.480 0.000 0.000 0.335 82 M C -0.071 176.223 176.300 -0.009 0.000 1.079 82 M CA -0.398 54.897 55.300 -0.009 0.000 0.982 82 M CB 1.209 33.803 32.600 -0.009 0.000 1.651 82 M HN 0.843 nan 8.290 nan 0.000 0.437 83 G N 3.678 112.472 108.800 -0.010 0.000 3.129 83 G HA2 -0.138 3.822 3.960 0.000 0.000 0.385 83 G HA3 -0.138 3.822 3.960 0.000 0.000 0.385 83 G C 0.055 174.950 174.900 -0.008 0.000 1.046 83 G CA -0.511 44.584 45.100 -0.010 0.000 0.933 83 G HN 0.700 nan 8.290 nan 0.000 0.424 84 K N 0.140 120.535 120.400 -0.008 0.000 2.591 84 K HA 0.405 4.726 4.320 0.000 0.000 0.207 84 K C 0.868 177.465 176.600 -0.005 0.000 1.711 84 K CA 0.710 56.994 56.287 -0.006 0.000 1.059 84 K CB 1.392 33.889 32.500 -0.006 0.000 1.449 84 K HN 2.002 nan 8.250 nan 0.000 0.605 85 G N 1.294 110.091 108.800 -0.006 0.000 2.358 85 G HA2 0.079 4.039 3.960 0.000 0.000 0.301 85 G HA3 0.079 4.039 3.960 0.000 0.000 0.301 85 G C -1.702 173.195 174.900 -0.005 0.000 1.539 85 G CA -0.928 44.169 45.100 -0.004 0.000 0.893 85 G HN -0.044 nan 8.290 nan 0.000 0.636 86 K N 0.033 120.431 120.400 -0.002 0.000 2.319 86 K HA 0.487 4.807 4.320 0.000 0.000 0.265 86 K C 1.291 177.887 176.600 -0.006 0.000 1.000 86 K CA 0.487 56.773 56.287 -0.002 0.000 0.943 86 K CB 0.437 32.941 32.500 0.008 0.000 0.950 86 K HN 0.750 nan 8.250 nan 0.000 0.485 87 G N 1.673 110.466 108.800 -0.012 0.000 2.485 87 G HA2 0.030 3.990 3.960 0.000 0.000 0.260 87 G HA3 0.030 3.990 3.960 0.000 0.000 0.260 87 G C -0.575 174.308 174.900 -0.028 0.000 1.459 87 G CA -0.574 44.513 45.100 -0.022 0.000 1.060 87 G HN 0.881 nan 8.290 nan 0.000 0.546 88 N N -1.166 117.505 118.700 -0.048 0.000 2.370 88 N HA 0.329 5.069 4.740 0.000 0.000 0.303 88 N C -1.001 174.446 175.510 -0.104 0.000 1.103 88 N CA -0.557 52.459 53.050 -0.057 0.000 0.848 88 N CB 2.384 40.843 38.487 -0.046 0.000 1.235 88 N HN 0.169 nan 8.380 nan 0.000 0.496 89 V N 1.582 121.420 119.914 -0.126 0.000 2.488 89 V HA 0.136 4.256 4.120 0.000 0.000 0.277 89 V C 0.170 176.127 176.094 -0.228 0.000 1.046 89 V CA -0.042 62.108 62.300 -0.250 0.000 0.986 89 V CB 0.457 32.049 31.823 -0.385 0.000 0.989 89 V HN 0.935 nan 8.190 nan 0.000 0.475 90 E N 3.633 123.646 120.200 -0.312 0.000 2.713 90 E HA 0.185 4.535 4.350 0.000 0.000 0.199 90 E C -0.394 176.049 176.600 -0.261 0.000 0.940 90 E CA -0.331 55.932 56.400 -0.229 0.000 1.310 90 E CB 0.270 29.811 29.700 -0.265 0.000 1.129 90 E HN 0.588 nan 8.360 nan 0.000 0.557 91 Y N -1.832 118.214 120.300 -0.424 0.000 2.744 91 Y HA 0.772 5.323 4.550 0.001 0.000 0.330 91 Y C -1.848 173.553 175.900 -0.830 0.000 1.263 91 Y CA -3.238 54.644 58.100 -0.363 0.000 1.065 91 Y CB 0.312 38.693 38.460 -0.132 0.000 1.306 91 Y HN -0.059 nan 8.280 nan 0.000 0.459 92 W N 0.797 122.219 121.300 0.203 0.000 2.822 92 W HA 0.666 5.326 4.660 -0.000 0.000 0.317 92 W C -1.590 174.887 176.519 -0.071 0.000 1.033 92 W CA -0.578 56.781 57.345 0.023 0.000 1.252 92 W CB 1.801 31.254 29.460 -0.012 0.000 1.186 92 W HN 0.403 nan 8.180 nan 0.000 0.383 93 V N 2.601 122.522 119.914 0.012 0.000 2.837 93 V HA 0.830 4.950 4.120 0.000 0.000 0.310 93 V C 0.195 176.275 176.094 -0.024 0.000 1.059 93 V CA -0.948 61.297 62.300 -0.093 0.000 1.004 93 V CB 1.703 33.374 31.823 -0.254 0.000 1.045 93 V HN 0.514 nan 8.190 nan 0.000 0.465 94 A N 3.934 126.737 122.820 -0.028 0.000 2.409 94 A HA 0.677 4.997 4.320 0.000 0.000 0.300 94 A C -0.668 176.909 177.584 -0.011 0.000 1.273 94 A CA -0.521 51.513 52.037 -0.005 0.000 0.774 94 A CB 0.188 19.190 19.000 0.003 0.000 1.144 94 A HN 0.774 nan 8.150 nan 0.000 0.472 95 L N 3.330 124.550 121.223 -0.004 0.000 2.513 95 L HA 0.272 4.612 4.340 0.000 0.000 0.272 95 L C -0.214 176.654 176.870 -0.002 0.000 1.187 95 L CA 0.260 55.096 54.840 -0.006 0.000 0.895 95 L CB -0.107 41.952 42.059 -0.001 0.000 1.147 95 L HN 0.698 nan 8.230 nan 0.000 0.483 96 I N 1.648 122.214 120.570 -0.006 0.000 2.934 96 I HA 0.725 4.896 4.170 0.000 0.000 0.306 96 I C -0.781 175.333 176.117 -0.006 0.000 1.110 96 I CA -0.580 60.717 61.300 -0.005 0.000 1.019 96 I CB 2.138 40.136 38.000 -0.002 0.000 1.227 96 I HN 0.585 nan 8.210 nan 0.000 0.434 97 Q N 1.740 121.535 119.800 -0.007 0.000 2.545 97 Q HA 0.488 4.828 4.340 0.000 0.000 0.273 97 Q C -3.293 172.700 176.000 -0.010 0.000 0.975 97 Q CA -1.537 54.262 55.803 -0.008 0.000 0.876 97 Q CB 1.761 30.494 28.738 -0.007 0.000 1.472 97 Q HN 0.494 nan 8.270 nan 0.000 0.389 98 P HA 0.034 nan 4.420 nan 0.000 0.270 98 P C 0.612 177.903 177.300 -0.016 0.000 1.227 98 P CA 1.356 64.450 63.100 -0.010 0.000 0.788 98 P CB 0.038 31.735 31.700 -0.006 0.000 0.926 99 G N -0.006 108.783 108.800 -0.018 0.000 2.393 99 G HA2 -0.223 3.737 3.960 0.000 0.000 0.299 99 G HA3 -0.223 3.737 3.960 0.000 0.000 0.299 99 G C -0.104 174.772 174.900 -0.040 0.000 0.990 99 G CA 0.559 45.642 45.100 -0.028 0.000 1.118 99 G HN 0.751 nan 8.290 nan 0.000 0.513 100 K N -0.127 120.245 120.400 -0.046 0.000 2.565 100 K HA 0.550 4.870 4.320 0.000 0.000 0.249 100 K C 0.208 176.763 176.600 -0.076 0.000 0.958 100 K CA -0.789 55.463 56.287 -0.059 0.000 0.806 100 K CB 1.762 34.236 32.500 -0.044 0.000 1.194 100 K HN 0.272 nan 8.250 nan 0.000 0.434 101 V N 6.392 126.244 119.914 -0.103 0.000 2.814 101 V HA -0.020 4.100 4.120 0.000 0.000 0.307 101 V C 1.218 177.238 176.094 -0.124 0.000 1.089 101 V CA 0.581 62.802 62.300 -0.131 0.000 1.212 101 V CB 0.168 31.886 31.823 -0.174 0.000 0.912 101 V HN 0.743 nan 8.190 nan 0.000 0.497 102 L N 2.963 124.114 121.223 -0.121 0.000 2.924 102 L HA 0.336 4.676 4.340 0.000 0.000 0.172 102 L C -0.003 176.724 176.870 -0.238 0.000 1.292 102 L CA 0.127 54.890 54.840 -0.129 0.000 0.870 102 L CB -0.021 42.067 42.059 0.049 0.000 1.305 102 L HN 0.497 nan 8.230 nan 0.000 0.535 103 Y N -0.347 119.895 120.300 -0.097 0.000 2.699 103 Y HA 0.531 5.081 4.550 0.000 0.000 0.326 103 Y C -0.657 175.247 175.900 0.007 0.000 1.141 103 Y CA -1.323 56.781 58.100 0.007 0.000 1.246 103 Y CB 1.046 39.552 38.460 0.077 0.000 1.426 103 Y HN 0.001 nan 8.280 nan 0.000 0.559 104 E N 0.975 121.413 120.200 0.397 0.000 2.531 104 E HA 0.286 4.636 4.350 0.000 0.000 0.323 104 E C -1.477 175.458 176.600 0.558 0.000 0.908 104 E CA -0.634 56.013 56.400 0.411 0.000 0.792 104 E CB 1.456 31.413 29.700 0.428 0.000 1.360 104 E HN 0.307 nan 8.360 nan 0.000 0.394 105 M N 1.506 121.445 119.600 0.565 0.000 2.528 105 M HA 0.565 5.045 4.480 0.000 0.000 0.318 105 M C -0.493 176.142 176.300 0.558 0.000 1.195 105 M CA -0.459 55.149 55.300 0.514 0.000 1.000 105 M CB 1.143 34.040 32.600 0.496 0.000 1.615 105 M HN 0.543 nan 8.290 nan 0.000 0.469 106 D N -1.371 119.330 120.400 0.503 0.000 2.623 106 D HA 0.549 5.189 4.640 0.000 0.000 0.241 106 D C 0.185 176.730 176.300 0.407 0.000 1.241 106 D CA 0.882 55.092 54.000 0.350 0.000 0.788 106 D CB 1.437 42.445 40.800 0.347 0.000 1.413 106 D HN 0.777 nan 8.370 nan 0.000 0.429 107 G N -0.226 108.833 108.800 0.432 0.000 2.147 107 G HA2 -0.030 3.930 3.960 0.000 0.000 0.244 107 G HA3 -0.030 3.930 3.960 0.000 0.000 0.244 107 G C -0.219 174.819 174.900 0.229 0.000 1.005 107 G CA 0.330 45.598 45.100 0.280 0.000 0.713 107 G HN 0.871 nan 8.290 nan 0.000 0.515 108 V N -0.328 119.774 119.914 0.314 0.000 3.007 108 V HA 0.809 4.929 4.120 0.000 0.000 0.311 108 V C -2.230 173.810 176.094 -0.090 0.000 1.120 108 V CA -2.114 60.233 62.300 0.079 0.000 0.980 108 V CB 2.286 34.132 31.823 0.038 0.000 1.033 108 V HN 0.029 nan 8.190 nan 0.000 0.429 109 P HA 0.159 nan 4.420 nan 0.000 0.264 109 P C 0.171 177.233 177.300 -0.396 0.000 1.193 109 P CA 0.126 63.099 63.100 -0.211 0.000 0.763 109 P CB 0.390 32.009 31.700 -0.135 0.000 0.810 110 E N 3.118 123.008 120.200 -0.516 0.000 2.502 110 E HA -0.102 4.248 4.350 0.000 0.000 0.194 110 E C 0.303 176.701 176.600 -0.337 0.000 1.062 110 E CA 0.716 56.757 56.400 -0.600 0.000 0.867 110 E CB -0.178 29.189 29.700 -0.555 0.000 0.888 110 E HN 0.490 nan 8.360 nan 0.000 0.510 111 E N 0.966 121.011 120.200 -0.259 0.000 2.370 111 E HA 0.153 4.503 4.350 0.000 0.000 0.194 111 E C 1.050 177.546 176.600 -0.173 0.000 1.057 111 E CA -0.167 56.117 56.400 -0.194 0.000 1.011 111 E CB 0.177 29.790 29.700 -0.146 0.000 1.132 111 E HN 0.265 nan 8.360 nan 0.000 0.450 112 L N -1.379 119.717 121.223 -0.212 0.000 3.337 112 L HA 0.407 4.747 4.340 0.000 0.000 0.313 112 L C 1.778 178.485 176.870 -0.271 0.000 1.071 112 L CA 0.963 55.687 54.840 -0.193 0.000 1.192 112 L CB -0.143 41.821 42.059 -0.157 0.000 1.895 112 L HN -0.024 nan 8.230 nan 0.000 0.596 113 A N 0.340 122.955 122.820 -0.342 0.000 1.872 113 A HA -0.105 4.215 4.320 0.000 0.000 0.214 113 A C 2.356 179.429 177.584 -0.851 0.000 1.187 113 A CA 1.655 53.352 52.037 -0.568 0.000 0.614 113 A CB -0.520 18.272 19.000 -0.347 0.000 0.826 113 A HN 0.421 nan 8.150 nan 0.000 0.442 114 R N -0.356 120.000 120.500 -0.239 0.000 2.127 114 R HA -0.144 4.196 4.340 0.000 0.000 0.238 114 R C 1.468 177.752 176.300 -0.027 0.000 1.134 114 R CA 1.586 57.710 56.100 0.040 0.000 0.975 114 R CB -0.096 30.171 30.300 -0.055 0.000 0.865 114 R HN 0.391 nan 8.270 nan 0.000 0.447 115 E N -0.269 119.852 120.200 -0.132 0.000 2.358 115 E HA -0.061 4.290 4.350 0.000 0.000 0.195 115 E C 1.413 177.964 176.600 -0.082 0.000 1.010 115 E CA 0.979 57.331 56.400 -0.080 0.000 0.856 115 E CB 0.155 29.798 29.700 -0.095 0.000 0.795 115 E HN 0.455 nan 8.360 nan 0.000 0.504 116 A N -0.112 122.595 122.820 -0.189 0.000 2.132 116 A HA 0.032 4.352 4.320 0.000 0.000 0.213 116 A C 1.007 178.622 177.584 0.052 0.000 1.154 116 A CA 0.078 52.029 52.037 -0.143 0.000 0.753 116 A CB -0.181 18.668 19.000 -0.251 0.000 0.826 116 A HN 0.051 nan 8.150 nan 0.000 0.469 117 F N 0.548 120.511 119.950 0.022 0.000 2.664 117 F HA 0.198 4.725 4.527 0.000 0.000 0.301 117 F C 1.348 177.175 175.800 0.045 0.000 1.126 117 F CA 0.045 58.070 58.000 0.042 0.000 1.373 117 F CB -0.136 38.947 39.000 0.140 0.000 1.042 117 F HN 0.402 nan 8.300 nan 0.000 0.535 118 K N -0.719 119.790 120.400 0.180 0.000 2.592 118 K HA 0.363 4.683 4.320 0.000 0.000 0.203 118 K C 0.417 177.055 176.600 0.064 0.000 1.070 118 K CA 0.167 56.518 56.287 0.107 0.000 1.062 118 K CB -0.092 32.454 32.500 0.076 0.000 0.814 118 K HN 0.284 nan 8.250 nan 0.000 0.502 119 L N 0.559 121.818 121.223 0.059 0.000 2.858 119 L HA 0.402 4.742 4.340 0.000 0.000 0.251 119 L C 0.292 177.174 176.870 0.020 0.000 1.149 119 L CA -0.146 54.708 54.840 0.024 0.000 0.955 119 L CB 1.225 43.284 42.059 -0.000 0.000 1.289 119 L HN 0.310 nan 8.230 nan 0.000 0.542 120 A N 0.137 122.979 122.820 0.038 0.000 3.156 120 A HA 0.745 5.065 4.320 0.000 0.000 0.311 120 A C 0.229 177.844 177.584 0.052 0.000 1.129 120 A CA 0.351 52.409 52.037 0.036 0.000 0.809 120 A CB 0.472 19.485 19.000 0.021 0.000 1.257 120 A HN 0.111 nan 8.150 nan 0.000 0.491 121 A N -0.492 122.357 122.820 0.048 0.000 2.709 121 A HA 0.667 4.987 4.320 0.000 0.000 0.212 121 A C 0.824 178.431 177.584 0.038 0.000 1.280 121 A CA 1.066 53.132 52.037 0.049 0.000 1.034 121 A CB -0.053 18.983 19.000 0.060 0.000 1.255 121 A HN 1.968 nan 8.150 nan 0.000 0.547 122 A N -0.554 122.286 122.820 0.033 0.000 2.577 122 A HA 0.329 4.649 4.320 0.000 0.000 0.195 122 A C 0.624 178.223 177.584 0.024 0.000 1.407 122 A CA 0.391 52.444 52.037 0.027 0.000 1.056 122 A CB 0.025 19.040 19.000 0.025 0.000 1.165 122 A HN 0.083 nan 8.150 nan 0.000 0.472 123 K N -0.105 120.311 120.400 0.026 0.000 2.478 123 K HA 0.507 4.827 4.320 0.000 0.000 0.205 123 K C -0.670 175.949 176.600 0.032 0.000 1.033 123 K CA 0.170 56.473 56.287 0.026 0.000 1.091 123 K CB 0.921 33.435 32.500 0.023 0.000 0.844 123 K HN 0.444 nan 8.250 nan 0.000 0.507 124 L N -0.028 121.215 121.223 0.034 0.000 2.526 124 L HA 0.366 4.706 4.340 0.000 0.000 0.263 124 L C -2.499 174.391 176.870 0.034 0.000 0.943 124 L CA -1.591 53.272 54.840 0.039 0.000 0.859 124 L CB 2.243 44.332 42.059 0.050 0.000 1.313 124 L HN -0.170 nan 8.230 nan 0.000 0.406 125 P HA 0.014 nan 4.420 nan 0.000 0.215 125 P C 0.679 177.993 177.300 0.023 0.000 1.160 125 P CA 0.632 63.746 63.100 0.023 0.000 0.869 125 P CB -0.167 31.544 31.700 0.019 0.000 0.782 126 I N -1.764 118.820 120.570 0.022 0.000 3.003 126 I HA 0.045 4.215 4.170 0.000 0.000 0.294 126 I C 0.327 176.459 176.117 0.025 0.000 1.237 126 I CA -0.001 61.311 61.300 0.021 0.000 1.417 126 I CB -0.242 37.768 38.000 0.016 0.000 1.340 126 I HN -0.269 nan 8.210 nan 0.000 0.594 127 K N 3.641 124.055 120.400 0.022 0.000 2.154 127 K HA 0.488 4.808 4.320 0.000 0.000 0.264 127 K C 0.053 176.669 176.600 0.027 0.000 1.008 127 K CA -0.134 56.169 56.287 0.027 0.000 0.937 127 K CB 1.207 33.721 32.500 0.024 0.000 1.002 127 K HN 0.993 nan 8.250 nan 0.000 0.469 128 T N -2.846 111.729 114.554 0.036 0.000 2.838 128 T HA 0.631 4.981 4.350 0.000 0.000 0.292 128 T C -0.413 174.321 174.700 0.057 0.000 1.113 128 T CA -0.796 61.323 62.100 0.032 0.000 1.008 128 T CB 2.119 71.000 68.868 0.021 0.000 1.259 128 T HN 0.450 nan 8.240 nan 0.000 0.520 129 T N -0.076 114.515 114.554 0.062 0.000 3.003 129 T HA 0.475 4.825 4.350 0.000 0.000 0.354 129 T C -2.027 172.758 174.700 0.143 0.000 1.651 129 T CA -0.698 61.469 62.100 0.112 0.000 1.103 129 T CB 1.038 69.955 68.868 0.081 0.000 1.450 129 T HN 0.625 nan 8.240 nan 0.000 0.484 130 F N 3.522 123.504 119.950 0.052 0.000 2.382 130 F HA 0.714 5.241 4.527 0.000 0.000 0.331 130 F C 0.007 175.847 175.800 0.066 0.000 1.121 130 F CA 0.172 58.227 58.000 0.092 0.000 1.183 130 F CB 1.144 40.234 39.000 0.151 0.000 1.207 130 F HN 0.385 nan 8.300 nan 0.000 0.555 131 V N 3.968 123.734 119.914 -0.246 0.000 2.823 131 V HA 0.714 4.835 4.120 0.000 0.000 0.312 131 V C -0.934 175.081 176.094 -0.131 0.000 1.072 131 V CA -0.092 62.143 62.300 -0.108 0.000 0.937 131 V CB 2.374 34.106 31.823 -0.151 0.000 1.013 131 V HN 0.900 nan 8.190 nan 0.000 0.430 132 T N 4.281 118.880 114.554 0.074 0.000 2.906 132 T HA 0.363 4.713 4.350 0.000 0.000 0.295 132 T C 0.471 175.176 174.700 0.009 0.000 1.075 132 T CA -0.452 61.720 62.100 0.120 0.000 1.005 132 T CB 2.067 71.100 68.868 0.276 0.000 1.136 132 T HN 0.788 nan 8.240 nan 0.000 0.498 133 K N 1.042 121.418 120.400 -0.040 0.000 2.031 133 K HA -0.022 4.298 4.320 0.000 0.000 0.205 133 K C 0.934 177.523 176.600 -0.019 0.000 1.049 133 K CA 1.804 58.058 56.287 -0.054 0.000 0.939 133 K CB -0.297 32.151 32.500 -0.086 0.000 0.717 133 K HN 1.060 nan 8.250 nan 0.000 0.438 134 T N -3.665 110.891 114.554 0.003 0.000 0.542 134 T HA -0.219 4.131 4.350 0.000 0.000 0.774 134 T C 0.949 175.651 174.700 0.003 0.000 0.992 134 T CA 0.564 62.678 62.100 0.023 0.000 4.077 134 T CB -1.478 67.411 68.868 0.035 0.000 2.303 134 T HN -0.107 nan 8.240 nan 0.000 0.398 135 V N 1.449 121.367 119.914 0.007 0.000 2.453 135 V HA 0.040 4.160 4.120 0.000 0.000 0.247 135 V C 1.860 177.949 176.094 -0.009 0.000 1.048 135 V CA 2.036 64.337 62.300 0.001 0.000 1.049 135 V CB -0.800 31.026 31.823 0.006 0.000 0.672 135 V HN 0.689 nan 8.190 nan 0.000 0.457 136 M N 0.000 119.595 119.600 -0.009 0.000 2.572 136 M HA 0.000 4.480 4.480 0.000 0.000 0.227 136 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 136 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411