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 2d6m_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSMALFSAQS PYINPIIPFT GPIQGGLQEG LQVTLQGTTK SFAQRFVVNF DATA SEQUENCE QNSFNGNDIA FHFNPRFEEG GYVVCNTKQN GQWGPEERKM QMPFQKGMPF DATA SEQUENCE ELCFLVQRSE FKVMVNKKFF VQYQHRVPYH LVDTIAVSGC LKLSFITFQT DATA SEQUENCE Q 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 -1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 0 S N -1.369 114.334 115.700 0.004 0.000 2.603 0 S HA 0.329 4.799 4.470 0.000 0.000 0.220 0 S C 0.781 175.384 174.600 0.005 0.000 0.967 0 S CA 1.025 59.227 58.200 0.005 0.000 0.920 0 S CB -0.046 63.160 63.200 0.010 0.000 0.773 0 S HN 0.699 nan 8.310 nan 0.000 0.529 1 M N 2.045 121.646 119.600 0.003 0.000 2.395 1 M HA 0.707 5.187 4.480 0.000 0.000 0.307 1 M C -0.773 175.514 176.300 -0.022 0.000 1.091 1 M CA -1.503 53.802 55.300 0.008 0.000 0.919 1 M CB 1.601 34.216 32.600 0.025 0.000 1.662 1 M HN 0.130 nan 8.290 nan 0.000 0.440 2 A N 5.694 128.497 122.820 -0.029 0.000 2.492 2 A HA 0.585 4.905 4.320 0.000 0.000 0.254 2 A C -0.983 176.492 177.584 -0.181 0.000 1.091 2 A CA -0.094 51.864 52.037 -0.133 0.000 0.768 2 A CB -0.383 18.553 19.000 -0.107 0.000 1.028 2 A HN 0.874 nan 8.150 nan 0.000 0.498 3 L N 2.115 123.143 121.223 -0.326 0.000 2.346 3 L HA 0.659 4.999 4.340 0.000 0.000 0.274 3 L C -1.039 175.534 176.870 -0.495 0.000 1.007 3 L CA -0.395 54.308 54.840 -0.228 0.000 0.818 3 L CB 1.800 43.808 42.059 -0.084 0.000 1.284 3 L HN 0.683 nan 8.230 nan 0.000 0.424 4 F N -0.293 119.677 119.950 0.034 0.000 2.546 4 F HA 0.403 4.930 4.527 0.000 0.000 0.320 4 F C 0.577 176.403 175.800 0.044 0.000 1.076 4 F CA -0.650 57.369 58.000 0.031 0.000 0.928 4 F CB 2.126 41.143 39.000 0.029 0.000 1.189 4 F HN 0.293 nan 8.300 nan 0.000 0.465 5 S N 0.950 116.769 115.700 0.198 0.000 2.562 5 S HA 0.378 4.848 4.470 0.000 0.000 0.281 5 S C 0.729 175.423 174.600 0.157 0.000 1.333 5 S CA 0.072 58.359 58.200 0.146 0.000 1.052 5 S CB 1.216 64.472 63.200 0.093 0.000 0.884 5 S HN 0.777 nan 8.310 nan 0.000 0.506 6 A N 2.218 125.133 122.820 0.158 0.000 2.167 6 A HA 0.264 4.584 4.320 0.000 0.000 0.208 6 A C 0.478 178.094 177.584 0.052 0.000 1.198 6 A CA 0.018 52.129 52.037 0.122 0.000 0.863 6 A CB 0.156 19.252 19.000 0.161 0.000 0.904 6 A HN 0.828 nan 8.150 nan 0.000 0.484 7 Q N -1.118 118.708 119.800 0.043 0.000 2.522 7 Q HA 0.491 4.832 4.340 0.000 0.000 0.285 7 Q C -1.281 174.703 176.000 -0.027 0.000 0.982 7 Q CA -0.663 55.102 55.803 -0.063 0.000 0.805 7 Q CB 0.608 29.192 28.738 -0.256 0.000 1.457 7 Q HN -0.020 nan 8.270 nan 0.000 0.394 8 S N 2.751 118.413 115.700 -0.064 0.000 2.573 8 S HA 0.116 4.586 4.470 0.000 0.000 0.297 8 S C -2.178 172.380 174.600 -0.071 0.000 1.280 8 S CA -0.248 57.922 58.200 -0.050 0.000 1.061 8 S CB -0.198 62.973 63.200 -0.048 0.000 0.812 8 S HN 0.416 nan 8.310 nan 0.000 0.500 9 P HA 0.124 nan 4.420 nan 0.000 0.269 9 P C -0.922 176.379 177.300 0.001 0.000 1.209 9 P CA -0.065 63.045 63.100 0.017 0.000 0.776 9 P CB 0.206 31.898 31.700 -0.014 0.000 0.876 10 Y N 1.576 121.998 120.300 0.202 0.000 2.365 10 Y HA 0.297 4.847 4.550 0.000 0.000 0.340 10 Y C 0.649 176.574 175.900 0.041 0.000 1.016 10 Y CA -0.670 57.488 58.100 0.097 0.000 1.196 10 Y CB 0.357 38.813 38.460 -0.006 0.000 1.167 10 Y HN 0.162 nan 8.280 nan 0.000 0.509 11 I N 4.197 124.881 120.570 0.189 0.000 2.359 11 I HA 0.168 4.338 4.170 0.000 0.000 0.294 11 I C -0.065 176.088 176.117 0.061 0.000 0.987 11 I CA -0.596 60.777 61.300 0.120 0.000 1.225 11 I CB 0.902 38.955 38.000 0.088 0.000 1.366 11 I HN 0.623 nan 8.210 nan 0.000 0.466 12 N N 4.361 123.080 118.700 0.031 0.000 2.699 12 N HA -0.145 4.595 4.740 0.000 0.000 0.256 12 N C -2.308 173.162 175.510 -0.068 0.000 0.993 12 N CA 0.268 53.303 53.050 -0.026 0.000 0.759 12 N CB -1.272 37.212 38.487 -0.006 0.000 0.906 12 N HN 0.385 nan 8.380 nan 0.000 0.541 13 P HA 0.105 nan 4.420 nan 0.000 0.267 13 P C 0.631 177.851 177.300 -0.132 0.000 1.205 13 P CA 0.088 63.008 63.100 -0.299 0.000 0.765 13 P CB 0.664 31.773 31.700 -0.984 0.000 0.828 14 I N 3.937 124.520 120.570 0.022 0.000 2.441 14 I HA 0.154 4.324 4.170 0.000 0.000 0.287 14 I C 0.854 177.026 176.117 0.091 0.000 1.049 14 I CA -0.625 60.700 61.300 0.042 0.000 1.381 14 I CB 0.458 38.488 38.000 0.051 0.000 1.409 14 I HN 0.118 nan 8.210 nan 0.000 0.523 15 I N 7.777 128.371 120.570 0.041 0.000 2.365 15 I HA 0.260 4.431 4.170 0.000 0.000 0.291 15 I C -1.640 174.502 176.117 0.041 0.000 1.004 15 I CA -2.283 59.048 61.300 0.051 0.000 1.311 15 I CB 0.176 38.180 38.000 0.006 0.000 1.401 15 I HN 0.394 nan 8.210 nan 0.000 0.491 16 P HA 0.262 nan 4.420 nan 0.000 0.276 16 P C -1.080 176.276 177.300 0.092 0.000 1.230 16 P CA -0.152 62.984 63.100 0.061 0.000 0.776 16 P CB 0.809 32.529 31.700 0.033 0.000 0.888 17 F N 2.018 121.935 119.950 -0.055 0.000 2.482 17 F HA 0.508 5.035 4.527 0.000 0.000 0.331 17 F C -0.708 175.040 175.800 -0.085 0.000 1.115 17 F CA -0.038 57.911 58.000 -0.086 0.000 0.955 17 F CB 1.904 40.840 39.000 -0.108 0.000 1.136 17 F HN 0.200 nan 8.300 nan 0.000 0.452 18 T N 4.146 118.133 114.554 -0.945 0.000 2.921 18 T HA 0.771 5.121 4.350 0.000 0.000 0.297 18 T C -0.481 173.570 174.700 -1.083 0.000 1.013 18 T CA -0.784 60.881 62.100 -0.726 0.000 0.990 18 T CB 1.435 70.115 68.868 -0.314 0.000 1.023 18 T HN 0.977 nan 8.240 nan 0.000 0.447 19 G N 2.809 111.182 108.800 -0.712 0.000 2.677 19 G HA2 0.744 4.705 3.960 0.000 0.000 0.291 19 G HA3 0.744 4.705 3.960 0.000 0.000 0.291 19 G C -3.325 171.586 174.900 0.020 0.000 1.435 19 G CA -1.371 43.478 45.100 -0.419 0.000 0.826 19 G HN 0.447 nan 8.290 nan 0.000 0.491 20 P HA 0.353 nan 4.420 nan 0.000 0.275 20 P C -0.417 176.969 177.300 0.144 0.000 1.228 20 P CA -0.171 63.010 63.100 0.135 0.000 0.786 20 P CB 1.436 33.194 31.700 0.096 0.000 0.927 21 I N 2.710 123.340 120.570 0.100 0.000 2.347 21 I HA 0.162 4.332 4.170 0.000 0.000 0.283 21 I C 0.800 176.911 176.117 -0.009 0.000 1.058 21 I CA -0.442 60.868 61.300 0.017 0.000 1.202 21 I CB 0.381 38.528 38.000 0.245 0.000 1.386 21 I HN 0.176 nan 8.210 nan 0.000 0.475 22 Q N 4.897 124.625 119.800 -0.120 0.000 2.262 22 Q HA 0.212 4.552 4.340 0.000 0.000 0.272 22 Q C 1.191 177.188 176.000 -0.003 0.000 1.076 22 Q CA 0.584 56.355 55.803 -0.054 0.000 0.905 22 Q CB 0.682 29.363 28.738 -0.095 0.000 1.182 22 Q HN 0.997 nan 8.270 nan 0.000 0.390 23 G N 2.257 111.076 108.800 0.032 0.000 2.176 23 G HA2 -0.179 3.781 3.960 0.000 0.000 0.253 23 G HA3 -0.179 3.781 3.960 0.000 0.000 0.253 23 G C 0.432 175.388 174.900 0.093 0.000 0.979 23 G CA -0.057 45.076 45.100 0.055 0.000 0.641 23 G HN 1.313 nan 8.290 nan 0.000 0.530 24 G N -1.317 107.549 108.800 0.110 0.000 2.730 24 G HA2 0.108 4.068 3.960 0.000 0.000 0.686 24 G HA3 0.108 4.068 3.960 0.000 0.000 0.686 24 G C -0.038 174.987 174.900 0.209 0.000 1.343 24 G CA -0.326 44.871 45.100 0.161 0.000 0.826 24 G HN 1.235 nan 8.290 nan 0.000 0.582 25 L N 1.029 122.415 121.223 0.270 0.000 2.483 25 L HA 0.326 4.667 4.340 0.000 0.000 0.276 25 L C 0.639 177.699 176.870 0.315 0.000 1.213 25 L CA 0.082 55.097 54.840 0.291 0.000 0.843 25 L CB 0.537 42.784 42.059 0.313 0.000 1.107 25 L HN 0.599 nan 8.230 nan 0.000 0.487 26 Q N 1.796 121.718 119.800 0.203 0.000 2.416 26 Q HA 0.251 4.592 4.340 0.000 0.000 0.281 26 Q C -0.937 175.072 176.000 0.014 0.000 1.067 26 Q CA -0.770 55.157 55.803 0.206 0.000 0.809 26 Q CB 2.063 30.895 28.738 0.158 0.000 1.418 26 Q HN 0.509 nan 8.270 nan 0.000 0.411 27 E N -0.129 120.082 120.200 0.019 0.000 2.529 27 E HA 0.164 4.514 4.350 0.000 0.000 0.259 27 E C 0.567 177.158 176.600 -0.016 0.000 0.966 27 E CA 1.374 57.720 56.400 -0.089 0.000 0.937 27 E CB 0.084 29.795 29.700 0.020 0.000 0.923 27 E HN 0.802 nan 8.360 nan 0.000 0.468 28 G N 3.327 112.111 108.800 -0.027 0.000 2.176 28 G HA2 -0.289 3.671 3.960 0.000 0.000 0.253 28 G HA3 -0.289 3.671 3.960 0.000 0.000 0.253 28 G C -0.040 174.900 174.900 0.067 0.000 0.979 28 G CA 0.200 45.318 45.100 0.030 0.000 0.641 28 G HN 0.522 nan 8.290 nan 0.000 0.530 29 L N 1.226 122.489 121.223 0.066 0.000 2.367 29 L HA 0.610 4.950 4.340 0.000 0.000 0.275 29 L C 0.342 177.300 176.870 0.146 0.000 1.129 29 L CA 0.128 55.047 54.840 0.132 0.000 0.839 29 L CB 0.871 43.031 42.059 0.169 0.000 1.133 29 L HN 0.322 nan 8.230 nan 0.000 0.453 30 Q N 4.228 124.130 119.800 0.170 0.000 2.333 30 Q HA 0.497 4.838 4.340 0.000 0.000 0.268 30 Q C -1.346 174.757 176.000 0.172 0.000 1.007 30 Q CA -0.769 55.135 55.803 0.167 0.000 0.810 30 Q CB 2.373 31.187 28.738 0.127 0.000 1.264 30 Q HN 0.472 nan 8.270 nan 0.000 0.452 31 V N 2.735 122.777 119.914 0.214 0.000 2.347 31 V HA 0.376 4.496 4.120 0.000 0.000 0.280 31 V C -0.209 175.991 176.094 0.177 0.000 1.021 31 V CA -0.400 61.968 62.300 0.114 0.000 0.847 31 V CB 1.578 33.571 31.823 0.282 0.000 0.990 31 V HN 0.739 nan 8.190 nan 0.000 0.444 32 T N 6.610 121.197 114.554 0.055 0.000 2.792 32 T HA 0.663 5.013 4.350 0.000 0.000 0.280 32 T C -0.596 174.159 174.700 0.092 0.000 0.990 32 T CA -0.402 61.769 62.100 0.118 0.000 0.960 32 T CB 1.265 70.221 68.868 0.146 0.000 0.939 32 T HN 0.209 nan 8.240 nan 0.000 0.439 33 L N 3.496 124.775 121.223 0.094 0.000 2.296 33 L HA 0.583 4.923 4.340 0.000 0.000 0.286 33 L C 0.002 176.755 176.870 -0.196 0.000 1.023 33 L CA -0.467 54.370 54.840 -0.005 0.000 0.812 33 L CB 1.571 43.724 42.059 0.157 0.000 1.223 33 L HN 0.521 nan 8.230 nan 0.000 0.421 34 Q N 1.646 121.058 119.800 -0.646 0.000 2.333 34 Q HA 0.789 5.129 4.340 0.000 0.000 0.268 34 Q C -0.368 175.076 176.000 -0.926 0.000 1.007 34 Q CA -0.137 55.111 55.803 -0.925 0.000 0.810 34 Q CB 1.834 29.576 28.738 -1.661 0.000 1.264 34 Q HN 0.787 nan 8.270 nan 0.000 0.452 35 G N 1.072 109.125 108.800 -1.245 0.000 2.650 35 G HA2 0.616 4.576 3.960 0.000 0.000 0.310 35 G HA3 0.616 4.576 3.960 0.000 0.000 0.310 35 G C -1.370 172.878 174.900 -1.087 0.000 1.270 35 G CA -0.581 43.865 45.100 -1.090 0.000 0.810 35 G HN 0.461 nan 8.290 nan 0.000 0.493 36 T N 0.674 114.885 114.554 -0.570 0.000 2.921 36 T HA 0.570 4.920 4.350 0.000 0.000 0.297 36 T C -0.461 174.257 174.700 0.030 0.000 1.013 36 T CA -0.288 61.692 62.100 -0.201 0.000 0.990 36 T CB 1.622 70.396 68.868 -0.157 0.000 1.023 36 T HN 0.507 nan 8.240 nan 0.000 0.447 37 T N 4.129 118.800 114.554 0.195 0.000 2.814 37 T HA 0.205 4.555 4.350 0.000 0.000 0.297 37 T C 0.631 175.306 174.700 -0.042 0.000 0.956 37 T CA -0.314 61.838 62.100 0.086 0.000 1.123 37 T CB 0.282 69.257 68.868 0.178 0.000 0.902 37 T HN 0.368 nan 8.240 nan 0.000 0.528 38 K N 2.072 122.427 120.400 -0.076 0.000 2.440 38 K HA 0.053 4.373 4.320 0.000 0.000 0.270 38 K C 1.406 177.908 176.600 -0.165 0.000 0.980 38 K CA -0.212 56.024 56.287 -0.086 0.000 0.953 38 K CB 0.320 32.796 32.500 -0.040 0.000 0.925 38 K HN 0.478 nan 8.250 nan 0.000 0.497 39 S N 1.296 116.904 115.700 -0.153 0.000 2.419 39 S HA -0.091 4.379 4.470 0.000 0.000 0.233 39 S C 0.464 174.672 174.600 -0.653 0.000 1.016 39 S CA 1.182 59.166 58.200 -0.360 0.000 0.974 39 S CB -0.055 62.946 63.200 -0.331 0.000 0.786 39 S HN 0.423 nan 8.310 nan 0.000 0.492 40 F N 1.268 121.139 119.950 -0.132 0.000 2.879 40 F HA 0.504 5.031 4.527 0.000 0.000 0.354 40 F C 0.626 176.333 175.800 -0.155 0.000 1.291 40 F CA -1.054 56.869 58.000 -0.127 0.000 1.238 40 F CB -0.216 38.740 39.000 -0.073 0.000 1.005 40 F HN -0.017 nan 8.300 nan 0.000 0.508 41 A N 0.258 122.954 122.820 -0.206 0.000 2.531 41 A HA 0.179 4.500 4.320 0.000 0.000 0.236 41 A C 1.008 178.511 177.584 -0.136 0.000 1.062 41 A CA 0.260 52.158 52.037 -0.231 0.000 0.760 41 A CB 0.548 19.238 19.000 -0.517 0.000 0.995 41 A HN 0.658 nan 8.150 nan 0.000 0.501 42 Q N 0.829 120.665 119.800 0.059 0.000 2.499 42 Q HA 0.169 4.509 4.340 0.000 0.000 0.213 42 Q C 0.192 176.327 176.000 0.224 0.000 0.929 42 Q CA 0.564 56.453 55.803 0.143 0.000 0.904 42 Q CB 0.438 29.223 28.738 0.079 0.000 1.052 42 Q HN 0.794 nan 8.270 nan 0.000 0.589 43 R N -0.252 120.334 120.500 0.144 0.000 2.739 43 R HA 0.514 4.854 4.340 0.000 0.000 0.271 43 R C -1.429 174.920 176.300 0.083 0.000 1.010 43 R CA -0.605 55.501 56.100 0.010 0.000 0.897 43 R CB 1.902 32.150 30.300 -0.087 0.000 1.236 43 R HN 0.021 nan 8.270 nan 0.000 0.466 44 F N -1.830 118.049 119.950 -0.118 0.000 2.664 44 F HA 0.843 5.370 4.527 0.000 0.000 0.317 44 F C -1.444 174.239 175.800 -0.195 0.000 1.108 44 F CA -1.197 56.723 58.000 -0.134 0.000 0.957 44 F CB 1.418 40.340 39.000 -0.131 0.000 1.365 44 F HN 0.115 nan 8.300 nan 0.000 0.475 45 V N 1.994 122.013 119.914 0.175 0.000 2.686 45 V HA 0.612 4.733 4.120 0.000 0.000 0.306 45 V C -1.118 175.031 176.094 0.092 0.000 1.065 45 V CA -0.808 61.496 62.300 0.007 0.000 0.894 45 V CB 1.851 33.696 31.823 0.037 0.000 1.004 45 V HN 0.784 nan 8.190 nan 0.000 0.424 46 V N 4.191 124.122 119.914 0.027 0.000 2.407 46 V HA 0.474 4.594 4.120 0.000 0.000 0.291 46 V C -0.307 175.633 176.094 -0.256 0.000 1.018 46 V CA -0.637 61.613 62.300 -0.084 0.000 0.842 46 V CB 1.637 33.458 31.823 -0.004 0.000 0.996 46 V HN 0.943 nan 8.190 nan 0.000 0.426 47 N N 3.850 122.381 118.700 -0.283 0.000 2.342 47 N HA 0.625 5.365 4.740 0.000 0.000 0.293 47 N C -1.477 173.790 175.510 -0.404 0.000 1.026 47 N CA -0.530 52.415 53.050 -0.175 0.000 0.857 47 N CB 1.801 40.301 38.487 0.022 0.000 1.256 47 N HN 0.504 nan 8.380 nan 0.000 0.484 48 F N 2.367 122.279 119.950 -0.063 0.000 2.361 48 F HA 0.290 4.817 4.527 0.000 0.000 0.364 48 F C 0.527 176.392 175.800 0.109 0.000 1.117 48 F CA -0.568 57.454 58.000 0.037 0.000 1.071 48 F CB 0.984 40.019 39.000 0.057 0.000 1.188 48 F HN 0.359 nan 8.300 nan 0.000 0.464 49 Q N 1.475 121.396 119.800 0.201 0.000 2.544 49 Q HA 0.477 4.818 4.340 0.000 0.000 0.291 49 Q C -1.598 174.464 176.000 0.103 0.000 1.068 49 Q CA -1.295 54.586 55.803 0.130 0.000 0.785 49 Q CB 2.211 30.978 28.738 0.049 0.000 1.481 49 Q HN 0.389 nan 8.270 nan 0.000 0.430 50 N N 0.982 119.709 118.700 0.045 0.000 2.485 50 N HA 0.310 5.051 4.740 0.000 0.000 0.243 50 N C -1.089 174.398 175.510 -0.038 0.000 0.987 50 N CA 0.743 53.802 53.050 0.014 0.000 0.940 50 N CB 0.996 39.477 38.487 -0.009 0.000 1.122 50 N HN 0.830 nan 8.380 nan 0.000 0.509 51 S N 2.117 117.810 115.700 -0.011 0.000 3.845 51 S HA -0.250 4.220 4.470 0.000 0.000 0.641 51 S C 0.642 175.209 174.600 -0.056 0.000 1.900 51 S CA 0.651 58.829 58.200 -0.037 0.000 2.062 51 S CB -1.289 61.809 63.200 -0.169 0.000 0.327 51 S HN 0.617 nan 8.310 nan 0.000 1.788 52 F N 1.871 121.805 119.950 -0.026 0.000 2.619 52 F HA 0.322 4.849 4.527 0.000 0.000 0.293 52 F C 1.694 177.470 175.800 -0.040 0.000 1.119 52 F CA 0.870 58.846 58.000 -0.039 0.000 1.445 52 F CB -0.715 38.258 39.000 -0.044 0.000 1.119 52 F HN 0.541 nan 8.300 nan 0.000 0.573 53 N N 0.962 119.237 118.700 -0.709 0.000 2.494 53 N HA 0.074 4.814 4.740 0.000 0.000 0.182 53 N C 1.684 177.086 175.510 -0.181 0.000 1.076 53 N CA 1.002 53.819 53.050 -0.388 0.000 0.908 53 N CB -0.488 37.691 38.487 -0.513 0.000 0.967 53 N HN 0.531 nan 8.380 nan 0.000 0.449 54 G N -0.003 108.695 108.800 -0.170 0.000 2.159 54 G HA2 -0.349 3.611 3.960 0.000 0.000 0.256 54 G HA3 -0.349 3.611 3.960 0.000 0.000 0.256 54 G C 0.800 175.584 174.900 -0.192 0.000 0.977 54 G CA 0.406 45.429 45.100 -0.128 0.000 0.652 54 G HN 0.432 nan 8.290 nan 0.000 0.531 55 N N 0.953 119.527 118.700 -0.209 0.000 2.331 55 N HA 0.074 4.815 4.740 0.000 0.000 0.180 55 N C 0.139 175.516 175.510 -0.223 0.000 1.019 55 N CA 1.250 54.166 53.050 -0.223 0.000 0.881 55 N CB 0.131 38.504 38.487 -0.191 0.000 0.972 55 N HN 0.530 nan 8.380 nan 0.000 0.435 56 D N 0.417 120.715 120.400 -0.170 0.000 2.420 56 D HA 0.291 4.931 4.640 0.000 0.000 0.255 56 D C -0.427 175.840 176.300 -0.053 0.000 1.185 56 D CA -0.156 53.777 54.000 -0.111 0.000 0.904 56 D CB 1.328 42.080 40.800 -0.079 0.000 1.102 56 D HN 0.027 nan 8.370 nan 0.000 0.534 57 I N 1.802 122.344 120.570 -0.047 0.000 2.354 57 I HA 0.233 4.403 4.170 0.000 0.000 0.286 57 I C 1.417 177.656 176.117 0.203 0.000 1.007 57 I CA -0.512 60.833 61.300 0.075 0.000 1.167 57 I CB 1.959 39.991 38.000 0.054 0.000 1.320 57 I HN 0.285 nan 8.210 nan 0.000 0.458 58 A N 6.823 129.816 122.820 0.289 0.000 1.933 58 A HA -0.064 4.256 4.320 0.000 0.000 0.218 58 A C 0.560 178.483 177.584 0.564 0.000 1.175 58 A CA 1.595 53.882 52.037 0.416 0.000 0.628 58 A CB 0.125 19.411 19.000 0.478 0.000 0.814 58 A HN 0.546 nan 8.150 nan 0.000 0.444 59 F N -0.384 119.719 119.950 0.255 0.000 2.653 59 F HA 0.487 5.014 4.527 0.000 0.000 0.327 59 F C -1.113 174.766 175.800 0.132 0.000 1.195 59 F CA -1.971 56.042 58.000 0.022 0.000 0.993 59 F CB 0.828 39.522 39.000 -0.510 0.000 1.259 59 F HN 0.258 nan 8.300 nan 0.000 0.478 60 H N 6.326 125.494 119.070 0.163 0.000 2.504 60 H HA 0.516 5.072 4.556 0.000 0.000 0.322 60 H C -1.945 173.281 175.328 -0.169 0.000 1.055 60 H CA -0.583 55.480 56.048 0.024 0.000 1.231 60 H CB 1.066 31.013 29.762 0.308 0.000 1.417 60 H HN 0.468 nan 8.280 nan 0.000 0.472 61 F N 5.713 125.211 119.950 -0.754 0.000 2.427 61 F HA 0.354 4.882 4.527 0.001 0.000 0.348 61 F C -1.151 174.285 175.800 -0.607 0.000 1.125 61 F CA -0.777 56.857 58.000 -0.610 0.000 0.989 61 F CB 0.921 39.627 39.000 -0.490 0.000 1.165 61 F HN 0.653 nan 8.300 nan 0.000 0.442 62 N N 7.708 125.779 118.700 -1.048 0.000 2.690 62 N HA 0.438 5.178 4.740 0.000 0.000 0.255 62 N C -3.185 171.756 175.510 -0.948 0.000 1.195 62 N CA -2.277 50.226 53.050 -0.911 0.000 0.790 62 N CB 1.410 39.441 38.487 -0.759 0.000 1.216 62 N HN 0.122 nan 8.380 nan 0.000 0.528 63 P HA 0.208 nan 4.420 nan 0.000 0.271 63 P C -0.882 175.831 177.300 -0.979 0.000 1.216 63 P CA 0.154 62.575 63.100 -1.131 0.000 0.771 63 P CB 0.568 31.406 31.700 -1.437 0.000 0.864 64 R N 2.691 122.611 120.500 -0.965 0.000 2.483 64 R HA 0.359 4.700 4.340 0.000 0.000 0.303 64 R C -0.647 175.260 176.300 -0.656 0.000 0.987 64 R CA -0.520 55.138 56.100 -0.738 0.000 0.881 64 R CB 0.899 30.683 30.300 -0.859 0.000 1.177 64 R HN 0.382 nan 8.270 nan 0.000 0.451 65 F N 2.389 122.200 119.950 -0.232 0.000 2.666 65 F HA 0.194 4.721 4.527 0.000 0.000 0.362 65 F C 0.250 176.018 175.800 -0.054 0.000 1.190 65 F CA 0.134 58.066 58.000 -0.113 0.000 1.328 65 F CB 0.105 39.061 39.000 -0.074 0.000 1.682 65 F HN 0.307 nan 8.300 nan 0.000 0.623 66 E N -0.415 119.807 120.200 0.036 0.000 2.356 66 E HA 0.295 4.646 4.350 0.000 0.000 0.275 66 E C -0.216 176.500 176.600 0.195 0.000 0.904 66 E CA -0.958 55.508 56.400 0.109 0.000 0.757 66 E CB 1.567 31.323 29.700 0.095 0.000 1.232 66 E HN 0.294 nan 8.360 nan 0.000 0.442 67 E N 0.485 120.770 120.200 0.141 0.000 2.586 67 E HA -0.318 4.032 4.350 0.000 0.000 0.259 67 E C 0.578 177.231 176.600 0.089 0.000 1.107 67 E CA 0.515 56.974 56.400 0.100 0.000 0.754 67 E CB -1.454 28.287 29.700 0.069 0.000 1.335 67 E HN 1.038 nan 8.360 nan 0.000 0.411 68 G N -1.244 107.612 108.800 0.093 0.000 2.176 68 G HA2 -0.060 3.900 3.960 0.000 0.000 0.232 68 G HA3 -0.060 3.900 3.960 0.000 0.000 0.232 68 G C 0.557 175.506 174.900 0.081 0.000 0.986 68 G CA 0.265 45.410 45.100 0.074 0.000 0.643 68 G HN 1.488 nan 8.290 nan 0.000 0.522 69 G N -1.035 107.830 108.800 0.107 0.000 3.421 69 G HA2 0.515 4.475 3.960 0.000 0.000 0.686 69 G HA3 0.515 4.475 3.960 0.000 0.000 0.686 69 G C -0.431 174.520 174.900 0.085 0.000 1.056 69 G CA 0.199 45.299 45.100 0.001 0.000 0.891 69 G HN 2.226 nan 8.290 nan 0.000 0.514 70 Y N -1.325 118.851 120.300 -0.205 0.000 2.689 70 Y HA 0.798 5.348 4.550 0.000 0.000 0.333 70 Y C -0.774 174.989 175.900 -0.229 0.000 1.208 70 Y CA -1.691 56.318 58.100 -0.152 0.000 1.055 70 Y CB 1.227 39.624 38.460 -0.106 0.000 1.304 70 Y HN 0.772 nan 8.280 nan 0.000 0.455 71 V N 2.411 122.272 119.914 -0.088 0.000 2.531 71 V HA 0.525 4.646 4.120 0.000 0.000 0.301 71 V C -0.735 175.253 176.094 -0.177 0.000 1.034 71 V CA -0.892 61.221 62.300 -0.311 0.000 0.865 71 V CB 1.562 33.281 31.823 -0.175 0.000 0.995 71 V HN 0.718 nan 8.190 nan 0.000 0.424 72 V N 3.583 123.304 119.914 -0.322 0.000 2.439 72 V HA 0.401 4.521 4.120 0.000 0.000 0.282 72 V C -0.078 175.927 176.094 -0.148 0.000 1.039 72 V CA -0.260 61.955 62.300 -0.142 0.000 0.913 72 V CB 1.466 33.201 31.823 -0.147 0.000 0.983 72 V HN 1.006 nan 8.190 nan 0.000 0.460 73 C N 5.111 124.437 119.300 0.043 0.000 2.417 73 C HA 0.781 5.241 4.460 0.000 0.000 0.324 73 C C 0.181 175.293 174.990 0.204 0.000 1.240 73 C CA -0.562 58.534 59.018 0.130 0.000 1.632 73 C CB 1.089 28.962 27.740 0.222 0.000 2.241 73 C HN 0.961 nan 8.230 nan 0.000 0.499 74 N N 0.040 118.890 118.700 0.251 0.000 3.179 74 N HA 0.563 5.303 4.740 0.000 0.000 0.250 74 N C -1.533 174.333 175.510 0.593 0.000 1.507 74 N CA -0.199 53.113 53.050 0.437 0.000 0.883 74 N CB 2.193 40.848 38.487 0.280 0.000 1.435 74 N HN 0.602 nan 8.380 nan 0.000 0.532 75 T N 0.792 115.728 114.554 0.635 0.000 2.876 75 T HA 0.442 4.792 4.350 0.000 0.000 0.289 75 T C -0.872 174.046 174.700 0.364 0.000 1.014 75 T CA -0.575 61.833 62.100 0.514 0.000 0.986 75 T CB 1.564 70.701 68.868 0.447 0.000 1.021 75 T HN 0.308 nan 8.240 nan 0.000 0.458 76 K N 2.288 122.699 120.400 0.019 0.000 2.244 76 K HA 0.461 4.781 4.320 0.000 0.000 0.260 76 K C -1.038 175.452 176.600 -0.182 0.000 0.951 76 K CA -0.578 55.481 56.287 -0.379 0.000 0.826 76 K CB 1.152 33.008 32.500 -1.074 0.000 1.108 76 K HN 0.587 nan 8.250 nan 0.000 0.433 77 Q N 2.517 122.228 119.800 -0.148 0.000 2.292 77 Q HA 0.229 4.569 4.340 0.000 0.000 0.270 77 Q C -0.869 175.065 176.000 -0.109 0.000 1.024 77 Q CA -0.594 55.158 55.803 -0.085 0.000 0.768 77 Q CB 1.493 30.220 28.738 -0.017 0.000 1.250 77 Q HN 0.760 nan 8.270 nan 0.000 0.447 78 N N 1.539 120.173 118.700 -0.110 0.000 2.708 78 N HA -0.305 4.436 4.740 0.000 0.000 0.249 78 N C 0.579 176.010 175.510 -0.131 0.000 1.097 78 N CA 0.612 53.599 53.050 -0.104 0.000 0.710 78 N CB -0.885 37.561 38.487 -0.068 0.000 1.032 78 N HN 1.092 nan 8.380 nan 0.000 0.551 79 G N -2.014 106.667 108.800 -0.199 0.000 2.195 79 G HA2 -0.324 3.637 3.960 0.000 0.000 0.246 79 G HA3 -0.324 3.637 3.960 0.000 0.000 0.246 79 G C -0.283 174.446 174.900 -0.286 0.000 0.984 79 G CA 0.176 45.132 45.100 -0.240 0.000 0.633 79 G HN 0.356 nan 8.290 nan 0.000 0.525 80 Q N -0.344 119.320 119.800 -0.227 0.000 2.290 80 Q HA 0.456 4.796 4.340 0.000 0.000 0.259 80 Q C -0.339 175.574 176.000 -0.144 0.000 0.941 80 Q CA -0.567 55.149 55.803 -0.144 0.000 0.912 80 Q CB 1.034 29.748 28.738 -0.041 0.000 1.244 80 Q HN 0.453 nan 8.270 nan 0.000 0.441 81 W N 1.149 122.449 121.300 0.001 0.000 2.218 81 W HA 0.373 5.034 4.660 0.001 0.000 0.326 81 W C 1.163 177.705 176.519 0.038 0.000 1.276 81 W CA -0.313 57.038 57.345 0.010 0.000 1.210 81 W CB 0.787 30.241 29.460 -0.011 0.000 1.143 81 W HN 0.696 nan 8.180 nan 0.000 0.563 82 G N 2.750 111.774 108.800 0.372 0.000 2.509 82 G HA2 0.438 4.398 3.960 0.000 0.000 0.269 82 G HA3 0.438 4.398 3.960 0.000 0.000 0.269 82 G C -2.438 172.594 174.900 0.220 0.000 1.416 82 G CA -1.156 44.092 45.100 0.246 0.000 1.052 82 G HN 0.262 nan 8.290 nan 0.000 0.542 83 P HA 0.186 nan 4.420 nan 0.000 0.276 83 P C -0.389 177.002 177.300 0.150 0.000 1.243 83 P CA 0.050 63.227 63.100 0.127 0.000 0.768 83 P CB 1.078 32.835 31.700 0.095 0.000 0.856 84 E N 2.279 122.546 120.200 0.111 0.000 2.398 84 E HA 0.079 4.429 4.350 0.000 0.000 0.263 84 E C -0.121 176.556 176.600 0.129 0.000 1.046 84 E CA 0.073 56.542 56.400 0.115 0.000 0.908 84 E CB 0.560 30.290 29.700 0.049 0.000 0.963 84 E HN 0.439 nan 8.360 nan 0.000 0.431 85 E N 2.290 122.595 120.200 0.176 0.000 2.145 85 E HA 0.240 4.590 4.350 0.000 0.000 0.262 85 E C -0.810 175.862 176.600 0.121 0.000 0.883 85 E CA -0.396 56.098 56.400 0.156 0.000 0.748 85 E CB 1.317 31.165 29.700 0.245 0.000 1.140 85 E HN 0.155 nan 8.360 nan 0.000 0.417 86 R N 2.585 123.131 120.500 0.077 0.000 2.295 86 R HA 0.269 4.610 4.340 0.000 0.000 0.324 86 R C -0.416 175.912 176.300 0.047 0.000 0.968 86 R CA -0.881 55.271 56.100 0.087 0.000 0.837 86 R CB 1.145 31.480 30.300 0.059 0.000 1.133 86 R HN 0.108 nan 8.270 nan 0.000 0.450 87 K N 3.372 123.798 120.400 0.044 0.000 2.234 87 K HA 0.203 4.523 4.320 0.000 0.000 0.277 87 K C -0.100 176.544 176.600 0.073 0.000 1.038 87 K CA -0.239 56.033 56.287 -0.024 0.000 0.888 87 K CB 0.816 33.179 32.500 -0.228 0.000 1.091 87 K HN 0.384 nan 8.250 nan 0.000 0.467 88 M N 4.397 124.021 119.600 0.039 0.000 3.690 88 M HA 0.210 4.690 4.480 0.000 0.000 0.209 88 M C -0.770 175.576 176.300 0.078 0.000 1.403 88 M CA 0.366 55.699 55.300 0.055 0.000 1.621 88 M CB -1.107 31.484 32.600 -0.016 0.000 1.056 88 M HN 0.659 nan 8.290 nan 0.000 0.593 89 Q N 1.713 121.595 119.800 0.136 0.000 2.403 89 Q HA 0.449 4.789 4.340 0.000 0.000 0.267 89 Q C -1.899 174.171 176.000 0.117 0.000 0.991 89 Q CA -0.549 55.337 55.803 0.139 0.000 0.906 89 Q CB 2.444 31.300 28.738 0.198 0.000 1.422 89 Q HN 0.379 nan 8.270 nan 0.000 0.400 90 M N 6.034 125.624 119.600 -0.017 0.000 2.044 90 M HA 0.443 4.924 4.480 0.000 0.000 0.333 90 M C -2.243 173.914 176.300 -0.237 0.000 1.004 90 M CA -2.034 53.162 55.300 -0.175 0.000 0.954 90 M CB 1.244 33.737 32.600 -0.177 0.000 1.468 90 M HN 0.460 nan 8.290 nan 0.000 0.414 91 P HA 0.142 nan 4.420 nan 0.000 0.255 91 P C -0.679 176.222 177.300 -0.664 0.000 1.248 91 P CA 0.442 63.140 63.100 -0.670 0.000 0.807 91 P CB -0.011 30.985 31.700 -1.173 0.000 1.150 92 F N 0.397 120.243 119.950 -0.172 0.000 2.450 92 F HA 0.486 5.013 4.527 0.000 0.000 0.328 92 F C 0.896 176.804 175.800 0.180 0.000 1.068 92 F CA -0.640 57.380 58.000 0.033 0.000 1.007 92 F CB 1.067 40.143 39.000 0.126 0.000 1.251 92 F HN -0.300 nan 8.300 nan 0.000 0.492 93 Q N 0.694 120.717 119.800 0.372 0.000 2.347 93 Q HA 0.362 4.702 4.340 0.000 0.000 0.271 93 Q C -1.252 174.809 176.000 0.102 0.000 1.064 93 Q CA -1.282 54.656 55.803 0.225 0.000 0.800 93 Q CB 2.710 31.512 28.738 0.107 0.000 1.304 93 Q HN 0.463 nan 8.270 nan 0.000 0.438 94 K N 0.561 120.903 120.400 -0.096 0.000 2.484 94 K HA 0.145 4.465 4.320 0.000 0.000 0.280 94 K C 0.908 177.403 176.600 -0.175 0.000 1.013 94 K CA 1.162 57.274 56.287 -0.291 0.000 1.029 94 K CB 0.114 32.356 32.500 -0.431 0.000 0.902 94 K HN 0.963 nan 8.250 nan 0.000 0.481 95 G N 2.049 110.758 108.800 -0.152 0.000 2.199 95 G HA2 -0.228 3.732 3.960 0.000 0.000 0.254 95 G HA3 -0.228 3.732 3.960 0.000 0.000 0.254 95 G C -0.003 174.870 174.900 -0.045 0.000 0.982 95 G CA -0.170 44.864 45.100 -0.111 0.000 0.632 95 G HN 0.400 nan 8.290 nan 0.000 0.529 96 M N 1.425 121.031 119.600 0.011 0.000 2.472 96 M HA 0.455 4.935 4.480 0.000 0.000 0.331 96 M C -2.303 174.049 176.300 0.086 0.000 1.170 96 M CA -3.029 52.298 55.300 0.044 0.000 1.009 96 M CB 0.898 33.539 32.600 0.069 0.000 1.672 96 M HN -0.076 nan 8.290 nan 0.000 0.453 97 P HA 0.262 nan 4.420 nan 0.000 0.269 97 P C -1.180 176.161 177.300 0.068 0.000 1.215 97 P CA 0.112 63.170 63.100 -0.070 0.000 0.780 97 P CB 0.143 31.782 31.700 -0.101 0.000 0.898 98 F N -1.808 118.143 119.950 0.003 0.000 2.626 98 F HA 0.663 5.190 4.527 0.000 0.000 0.311 98 F C -0.888 174.904 175.800 -0.013 0.000 1.088 98 F CA -1.471 56.565 58.000 0.060 0.000 0.949 98 F CB 1.664 40.840 39.000 0.294 0.000 1.322 98 F HN 0.232 nan 8.300 nan 0.000 0.461 99 E N 2.095 122.446 120.200 0.253 0.000 2.187 99 E HA 0.568 4.919 4.350 0.000 0.000 0.268 99 E C -2.229 174.541 176.600 0.283 0.000 0.896 99 E CA -0.983 55.509 56.400 0.154 0.000 0.766 99 E CB 2.199 31.930 29.700 0.051 0.000 1.142 99 E HN 0.807 nan 8.360 nan 0.000 0.408 100 L N 5.799 127.190 121.223 0.279 0.000 2.372 100 L HA 0.457 4.798 4.340 0.000 0.000 0.274 100 L C -1.734 175.100 176.870 -0.060 0.000 0.988 100 L CA -0.559 54.342 54.840 0.101 0.000 0.833 100 L CB 1.385 43.582 42.059 0.231 0.000 1.236 100 L HN 0.644 nan 8.230 nan 0.000 0.410 101 C N 5.612 124.788 119.300 -0.208 0.000 2.369 101 C HA 0.694 5.154 4.460 0.000 0.000 0.322 101 C C -0.883 173.964 174.990 -0.238 0.000 1.258 101 C CA -0.634 58.323 59.018 -0.101 0.000 1.487 101 C CB -0.056 27.683 27.740 -0.001 0.000 2.165 101 C HN 0.713 nan 8.230 nan 0.000 0.483 102 F N 6.162 126.165 119.950 0.088 0.000 2.426 102 F HA 0.577 5.104 4.527 0.000 0.000 0.348 102 F C -0.032 175.854 175.800 0.143 0.000 1.124 102 F CA -0.662 57.409 58.000 0.117 0.000 1.008 102 F CB 1.413 40.464 39.000 0.085 0.000 1.139 102 F HN 0.399 nan 8.300 nan 0.000 0.452 103 L N 5.219 126.623 121.223 0.302 0.000 2.296 103 L HA 0.634 4.974 4.340 0.000 0.000 0.286 103 L C -0.953 176.002 176.870 0.142 0.000 1.023 103 L CA -0.672 54.285 54.840 0.194 0.000 0.812 103 L CB 1.403 43.543 42.059 0.135 0.000 1.223 103 L HN 0.329 nan 8.230 nan 0.000 0.421 104 V N 6.158 126.082 119.914 0.017 0.000 2.389 104 V HA 0.383 4.503 4.120 0.000 0.000 0.264 104 V C 0.260 176.221 176.094 -0.222 0.000 1.049 104 V CA -0.383 61.772 62.300 -0.241 0.000 0.932 104 V CB 0.508 32.119 31.823 -0.353 0.000 1.011 104 V HN 0.832 nan 8.190 nan 0.000 0.475 105 Q N 3.487 123.165 119.800 -0.203 0.000 2.240 105 Q HA 0.434 4.774 4.340 0.000 0.000 0.260 105 Q C 1.150 177.098 176.000 -0.086 0.000 1.018 105 Q CA -0.944 54.790 55.803 -0.116 0.000 0.898 105 Q CB 1.874 30.579 28.738 -0.055 0.000 1.301 105 Q HN 0.732 nan 8.270 nan 0.000 0.469 106 R N -0.379 120.121 120.500 0.001 0.000 2.105 106 R HA -0.138 4.202 4.340 0.000 0.000 0.239 106 R C 1.640 178.090 176.300 0.249 0.000 1.135 106 R CA 2.181 58.355 56.100 0.124 0.000 0.967 106 R CB -0.348 30.012 30.300 0.101 0.000 0.861 106 R HN 0.555 nan 8.270 nan 0.000 0.442 107 S N -0.336 115.445 115.700 0.136 0.000 2.512 107 S HA 0.066 4.536 4.470 0.000 0.000 0.216 107 S C 0.073 174.607 174.600 -0.109 0.000 1.006 107 S CA -0.410 57.865 58.200 0.125 0.000 0.915 107 S CB 0.022 63.247 63.200 0.042 0.000 0.824 107 S HN 0.569 nan 8.310 nan 0.000 0.497 108 E N -0.301 119.679 120.200 -0.366 0.000 2.423 108 E HA 0.433 4.783 4.350 0.000 0.000 0.280 108 E C -1.705 174.529 176.600 -0.609 0.000 1.030 108 E CA -1.028 54.993 56.400 -0.632 0.000 0.812 108 E CB 0.259 29.828 29.700 -0.219 0.000 1.313 108 E HN 0.137 nan 8.360 nan 0.000 0.456 109 F N 0.933 120.641 119.950 -0.403 0.000 2.384 109 F HA 0.378 4.905 4.527 0.001 0.000 0.338 109 F C 0.813 176.630 175.800 0.028 0.000 1.103 109 F CA -0.319 57.629 58.000 -0.086 0.000 1.157 109 F CB 1.109 40.098 39.000 -0.019 0.000 1.167 109 F HN 0.046 nan 8.300 nan 0.000 0.529 110 K N 2.407 122.984 120.400 0.294 0.000 2.244 110 K HA 0.601 4.921 4.320 0.000 0.000 0.260 110 K C -1.355 175.378 176.600 0.221 0.000 0.951 110 K CA -0.753 55.712 56.287 0.296 0.000 0.826 110 K CB 2.389 35.058 32.500 0.280 0.000 1.108 110 K HN 0.320 nan 8.250 nan 0.000 0.433 111 V N 4.821 124.781 119.914 0.076 0.000 2.384 111 V HA 0.383 4.504 4.120 0.000 0.000 0.287 111 V C -0.299 175.694 176.094 -0.168 0.000 1.020 111 V CA -0.819 61.392 62.300 -0.148 0.000 0.850 111 V CB 1.452 33.163 31.823 -0.187 0.000 0.987 111 V HN 0.678 nan 8.190 nan 0.000 0.436 112 M N 5.199 124.705 119.600 -0.156 0.000 2.364 112 M HA 0.628 5.108 4.480 0.000 0.000 0.334 112 M C -0.803 175.412 176.300 -0.143 0.000 1.107 112 M CA -0.782 54.473 55.300 -0.074 0.000 0.988 112 M CB 1.637 34.239 32.600 0.004 0.000 1.673 112 M HN 0.297 nan 8.290 nan 0.000 0.441 113 V N 3.818 123.648 119.914 -0.141 0.000 2.444 113 V HA 0.348 4.468 4.120 0.000 0.000 0.294 113 V C 0.109 176.122 176.094 -0.134 0.000 1.022 113 V CA -0.783 61.383 62.300 -0.224 0.000 0.850 113 V CB 1.563 33.035 31.823 -0.585 0.000 0.992 113 V HN 0.959 nan 8.190 nan 0.000 0.426 114 N N 4.866 123.539 118.700 -0.046 0.000 2.727 114 N HA -0.194 4.546 4.740 0.000 0.000 0.249 114 N C 0.712 176.220 175.510 -0.004 0.000 1.048 114 N CA 1.044 54.089 53.050 -0.009 0.000 0.714 114 N CB -0.588 37.883 38.487 -0.026 0.000 0.959 114 N HN 0.916 nan 8.380 nan 0.000 0.544 115 K N -3.421 116.984 120.400 0.008 0.000 3.547 115 K HA -0.206 4.114 4.320 0.000 0.000 0.309 115 K C -0.150 176.475 176.600 0.042 0.000 1.324 115 K CA 1.303 57.606 56.287 0.026 0.000 0.988 115 K CB -1.188 31.328 32.500 0.027 0.000 1.261 115 K HN 0.565 nan 8.250 nan 0.000 0.444 116 K N 0.608 121.028 120.400 0.034 0.000 2.244 116 K HA 0.326 4.646 4.320 0.000 0.000 0.260 116 K C -0.057 176.615 176.600 0.119 0.000 0.951 116 K CA -0.825 55.509 56.287 0.078 0.000 0.826 116 K CB 0.925 33.457 32.500 0.054 0.000 1.108 116 K HN -0.024 nan 8.250 nan 0.000 0.433 117 F N 3.209 123.183 119.950 0.041 0.000 2.608 117 F HA -0.088 4.439 4.527 0.000 0.000 0.380 117 F C 0.416 176.289 175.800 0.121 0.000 1.083 117 F CA 0.280 58.315 58.000 0.059 0.000 1.266 117 F CB 0.277 39.295 39.000 0.031 0.000 1.076 117 F HN 0.603 nan 8.300 nan 0.000 0.574 118 F N 5.896 125.338 119.950 -0.847 0.000 2.532 118 F HA 0.468 4.995 4.527 0.000 0.000 0.278 118 F C -0.586 174.716 175.800 -0.831 0.000 0.975 118 F CA 0.598 58.226 58.000 -0.620 0.000 1.292 118 F CB 0.149 38.940 39.000 -0.349 0.000 1.112 118 F HN 0.260 nan 8.300 nan 0.000 0.703 119 V N 0.944 120.134 119.914 -1.206 0.000 3.120 119 V HA 0.395 4.515 4.120 0.000 0.000 0.303 119 V C -1.438 174.467 176.094 -0.315 0.000 1.238 119 V CA -0.544 61.289 62.300 -0.780 0.000 1.008 119 V CB 2.228 33.759 31.823 -0.486 0.000 1.064 119 V HN 0.238 nan 8.190 nan 0.000 0.434 120 Q N 2.139 122.007 119.800 0.113 0.000 2.257 120 Q HA 0.577 4.918 4.340 0.000 0.000 0.262 120 Q C -2.041 174.066 176.000 0.179 0.000 0.997 120 Q CA -0.628 55.320 55.803 0.242 0.000 0.873 120 Q CB 2.491 31.405 28.738 0.294 0.000 1.312 120 Q HN 0.699 nan 8.270 nan 0.000 0.450 121 Y N 1.811 122.077 120.300 -0.057 0.000 2.315 121 Y HA 0.186 4.736 4.550 0.000 0.000 0.324 121 Y C -1.134 174.665 175.900 -0.167 0.000 1.062 121 Y CA -0.843 57.151 58.100 -0.177 0.000 1.159 121 Y CB 1.241 39.353 38.460 -0.580 0.000 1.145 121 Y HN 0.488 nan 8.280 nan 0.000 0.442 122 Q N 4.570 124.086 119.800 -0.473 0.000 2.337 122 Q HA 0.078 4.418 4.340 0.000 0.000 0.270 122 Q C -0.251 175.525 176.000 -0.373 0.000 1.002 122 Q CA 0.279 55.858 55.803 -0.374 0.000 0.888 122 Q CB 0.306 28.891 28.738 -0.255 0.000 1.222 122 Q HN 0.636 nan 8.270 nan 0.000 0.400 123 H N 2.748 121.793 119.070 -0.040 0.000 2.964 123 H HA 0.036 4.593 4.556 0.000 0.000 0.328 123 H C 0.922 176.269 175.328 0.032 0.000 1.030 123 H CA 0.593 56.690 56.048 0.081 0.000 1.445 123 H CB 0.685 30.524 29.762 0.128 0.000 1.449 123 H HN 0.476 nan 8.280 nan 0.000 0.581 124 R N 1.890 122.517 120.500 0.213 0.000 2.225 124 R HA 0.120 4.461 4.340 0.000 0.000 0.194 124 R C 0.529 176.916 176.300 0.145 0.000 0.957 124 R CA 0.377 56.559 56.100 0.137 0.000 1.042 124 R CB 0.701 31.084 30.300 0.138 0.000 1.004 124 R HN 0.395 nan 8.270 nan 0.000 0.509 125 V N -1.374 118.654 119.914 0.190 0.000 3.074 125 V HA 0.563 4.683 4.120 0.000 0.000 0.314 125 V C -2.762 173.374 176.094 0.069 0.000 1.117 125 V CA -3.155 59.214 62.300 0.116 0.000 1.014 125 V CB 1.734 33.625 31.823 0.113 0.000 1.057 125 V HN -0.154 nan 8.190 nan 0.000 0.438 126 P HA 0.198 nan 4.420 nan 0.000 0.267 126 P C -0.225 176.951 177.300 -0.207 0.000 1.209 126 P CA 0.102 63.097 63.100 -0.175 0.000 0.763 126 P CB -0.045 31.541 31.700 -0.189 0.000 0.816 127 Y N 2.234 122.439 120.300 -0.159 0.000 2.373 127 Y HA -0.174 4.376 4.550 0.000 0.000 0.293 127 Y C 2.198 178.082 175.900 -0.027 0.000 1.129 127 Y CA 1.058 59.082 58.100 -0.126 0.000 1.226 127 Y CB -1.540 36.672 38.460 -0.413 0.000 1.000 127 Y HN 0.512 nan 8.280 nan 0.000 0.549 128 H N 0.613 119.529 119.070 -0.256 0.000 2.521 128 H HA -0.011 4.546 4.556 0.000 0.000 0.286 128 H C 1.266 176.605 175.328 0.019 0.000 1.034 128 H CA 1.221 57.238 56.048 -0.052 0.000 1.278 128 H CB -0.538 29.123 29.762 -0.168 0.000 1.386 128 H HN 0.492 nan 8.280 nan 0.000 0.567 129 L N 1.298 122.242 121.223 -0.465 0.000 2.554 129 L HA 0.099 4.439 4.340 0.000 0.000 0.226 129 L C 0.448 177.299 176.870 -0.032 0.000 1.137 129 L CA -0.189 54.490 54.840 -0.267 0.000 0.863 129 L CB 0.335 42.204 42.059 -0.316 0.000 0.985 129 L HN -0.010 nan 8.230 nan 0.000 0.451 130 V N 1.894 121.854 119.914 0.076 0.000 2.427 130 V HA 0.015 4.135 4.120 0.000 0.000 0.268 130 V C 0.369 176.576 176.094 0.188 0.000 1.046 130 V CA 0.134 62.544 62.300 0.183 0.000 0.970 130 V CB 1.007 33.029 31.823 0.332 0.000 1.001 130 V HN 0.370 nan 8.190 nan 0.000 0.476 131 D N 1.696 122.187 120.400 0.152 0.000 2.527 131 D HA 0.125 4.765 4.640 0.000 0.000 0.224 131 D C 0.208 176.591 176.300 0.139 0.000 1.217 131 D CA -0.097 53.984 54.000 0.136 0.000 0.819 131 D CB 0.733 41.587 40.800 0.091 0.000 1.061 131 D HN 0.444 nan 8.370 nan 0.000 0.515 132 T N 0.798 115.446 114.554 0.156 0.000 2.952 132 T HA 0.458 4.809 4.350 0.000 0.000 0.305 132 T C -0.963 173.798 174.700 0.102 0.000 1.064 132 T CA -0.609 61.558 62.100 0.112 0.000 1.008 132 T CB 2.145 71.053 68.868 0.067 0.000 1.078 132 T HN 0.137 nan 8.240 nan 0.000 0.459 133 I N 2.480 123.098 120.570 0.079 0.000 2.441 133 I HA 0.784 4.954 4.170 0.000 0.000 0.295 133 I C -0.840 175.235 176.117 -0.071 0.000 0.994 133 I CA -0.795 60.463 61.300 -0.071 0.000 1.144 133 I CB 0.930 38.951 38.000 0.035 0.000 1.314 133 I HN 0.778 nan 8.210 nan 0.000 0.445 134 A N 7.315 130.056 122.820 -0.131 0.000 2.353 134 A HA 0.724 5.045 4.320 0.000 0.000 0.299 134 A C -1.533 176.032 177.584 -0.031 0.000 1.089 134 A CA -0.442 51.556 52.037 -0.065 0.000 0.736 134 A CB 1.431 20.403 19.000 -0.047 0.000 1.195 134 A HN 0.436 nan 8.150 nan 0.000 0.447 135 V N 2.295 122.245 119.914 0.060 0.000 2.540 135 V HA 0.839 4.959 4.120 0.000 0.000 0.302 135 V C 0.129 176.269 176.094 0.077 0.000 1.035 135 V CA -0.071 62.271 62.300 0.070 0.000 0.873 135 V CB 1.485 33.363 31.823 0.091 0.000 0.992 135 V HN 1.298 nan 8.190 nan 0.000 0.428 136 S N 2.351 118.096 115.700 0.075 0.000 2.625 136 S HA 0.999 5.469 4.470 0.000 0.000 0.271 136 S C -0.160 174.496 174.600 0.094 0.000 1.161 136 S CA 0.105 58.348 58.200 0.071 0.000 0.820 136 S CB 1.838 65.079 63.200 0.068 0.000 1.137 136 S HN 2.346 nan 8.310 nan 0.000 0.470 137 G N -0.328 108.518 108.800 0.077 0.000 2.451 137 G HA2 -0.136 3.824 3.960 0.000 0.000 0.208 137 G HA3 -0.136 3.824 3.960 0.000 0.000 0.208 137 G C -0.177 174.771 174.900 0.079 0.000 1.248 137 G CA -0.412 44.748 45.100 0.099 0.000 0.989 137 G HN 1.707 nan 8.290 nan 0.000 0.559 138 C N 1.877 121.253 119.300 0.127 0.000 3.247 138 C HA 0.587 5.048 4.460 0.000 0.000 0.573 138 C C 0.843 175.835 174.990 0.003 0.000 1.106 138 C CA 0.550 59.610 59.018 0.071 0.000 1.209 138 C CB -2.973 24.816 27.740 0.082 0.000 1.460 138 C HN 0.831 nan 8.230 nan 0.000 0.634 139 L N -0.493 120.676 121.223 -0.091 0.000 2.491 139 L HA 0.783 5.123 4.340 0.000 0.000 0.254 139 L C -1.050 175.739 176.870 -0.134 0.000 1.048 139 L CA -0.882 53.845 54.840 -0.188 0.000 0.855 139 L CB 1.890 43.650 42.059 -0.498 0.000 1.466 139 L HN 0.274 nan 8.230 nan 0.000 0.409 140 K N 1.132 121.444 120.400 -0.147 0.000 2.340 140 K HA 0.825 5.145 4.320 0.000 0.000 0.244 140 K C -1.744 174.722 176.600 -0.223 0.000 0.973 140 K CA -0.945 55.252 56.287 -0.150 0.000 0.828 140 K CB 2.614 35.041 32.500 -0.121 0.000 1.226 140 K HN 0.703 nan 8.250 nan 0.000 0.437 141 L N 1.710 122.805 121.223 -0.213 0.000 2.386 141 L HA 0.280 4.620 4.340 0.000 0.000 0.271 141 L C 0.811 177.534 176.870 -0.245 0.000 0.993 141 L CA -0.701 53.971 54.840 -0.281 0.000 0.819 141 L CB 2.328 44.237 42.059 -0.250 0.000 1.294 141 L HN 1.083 nan 8.230 nan 0.000 0.414 142 S N 1.538 117.049 115.700 -0.315 0.000 2.441 142 S HA 0.216 4.686 4.470 0.000 0.000 0.224 142 S C 0.073 174.654 174.600 -0.033 0.000 1.043 142 S CA 0.030 58.122 58.200 -0.181 0.000 0.948 142 S CB 0.146 63.235 63.200 -0.185 0.000 0.810 142 S HN 0.495 nan 8.310 nan 0.000 0.504 143 F N -0.779 119.095 119.950 -0.126 0.000 2.713 143 F HA 0.768 5.296 4.527 0.001 0.000 0.311 143 F C -1.771 173.973 175.800 -0.093 0.000 1.141 143 F CA -1.963 55.984 58.000 -0.089 0.000 0.939 143 F CB 0.887 39.852 39.000 -0.057 0.000 1.325 143 F HN -0.108 nan 8.300 nan 0.000 0.453 144 I N 2.144 122.865 120.570 0.251 0.000 2.439 144 I HA 0.481 4.652 4.170 0.000 0.000 0.285 144 I C -0.569 175.607 176.117 0.099 0.000 1.021 144 I CA -0.638 60.739 61.300 0.128 0.000 1.091 144 I CB 2.366 40.429 38.000 0.105 0.000 1.242 144 I HN 0.878 nan 8.210 nan 0.000 0.439 145 T N 2.096 116.662 114.554 0.021 0.000 2.945 145 T HA 0.707 5.057 4.350 0.000 0.000 0.286 145 T C -0.740 173.771 174.700 -0.314 0.000 1.025 145 T CA -0.590 61.481 62.100 -0.048 0.000 1.039 145 T CB 1.532 70.407 68.868 0.011 0.000 1.068 145 T HN 0.182 nan 8.240 nan 0.000 0.497 146 F N 0.821 120.823 119.950 0.085 0.000 2.499 146 F HA 0.519 5.046 4.527 0.000 0.000 0.333 146 F C 0.342 176.195 175.800 0.089 0.000 1.138 146 F CA -0.710 57.355 58.000 0.108 0.000 0.945 146 F CB 2.165 41.214 39.000 0.082 0.000 1.181 146 F HN 0.551 nan 8.300 nan 0.000 0.435 147 Q N 1.131 121.069 119.800 0.231 0.000 2.421 147 Q HA 0.638 4.978 4.340 0.000 0.000 0.280 147 Q C -0.952 175.156 176.000 0.181 0.000 1.085 147 Q CA -1.076 54.832 55.803 0.176 0.000 0.807 147 Q CB 3.258 32.060 28.738 0.106 0.000 1.405 147 Q HN 0.571 nan 8.270 nan 0.000 0.419 148 T N 0.096 114.767 114.554 0.195 0.000 2.907 148 T HA 0.617 4.967 4.350 0.000 0.000 0.292 148 T C -0.649 174.192 174.700 0.235 0.000 1.043 148 T CA -0.027 62.186 62.100 0.189 0.000 1.003 148 T CB 1.533 70.503 68.868 0.170 0.000 1.084 148 T HN 0.644 nan 8.240 nan 0.000 0.483 149 Q N 0.000 119.910 119.800 0.183 0.000 2.315 149 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 149 Q CA 0.000 55.925 55.803 0.204 0.000 1.022 149 Q CB 0.000 28.812 28.738 0.124 0.000 1.108 149 Q HN 0.000 nan 8.270 nan 0.000 0.481