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 2zjp_1_P DATA FIRST_RESID 8 DATA SEQUENCE FRNKKQRKQQ VKLRKPGFAV AKYVRMSPRK VRLVVDVIRG KSVQDAEDLL DATA SEQUENCE RFIPRSASEP VAKVLNSAKA NALHNDEMLE DRLFVKEAYV DAGPTLKRLI DATA SEQUENCE PRARGSANII KKRTSHITII VAEKGNK 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 8 F HA 0.000 nan 4.527 nan 0.000 0.279 8 F C 0.000 175.799 175.800 -0.002 0.000 0.967 8 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 8 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 9 R N 1.115 121.478 120.500 -0.229 0.000 3.813 9 R HA -0.190 4.150 4.340 -0.000 0.000 0.161 9 R C -1.081 174.706 176.300 -0.855 0.000 0.584 9 R CA 1.453 57.341 56.100 -0.354 0.000 0.975 9 R CB -2.334 27.823 30.300 -0.238 0.000 0.890 9 R HN 1.066 nan 8.270 nan 0.000 0.600 10 N N 0.982 119.208 118.700 -0.789 0.000 3.063 10 N HA 0.128 4.868 4.740 -0.000 0.000 0.242 10 N C 0.117 175.404 175.510 -0.372 0.000 1.146 10 N CA 0.369 53.033 53.050 -0.644 0.000 0.974 10 N CB 1.586 39.899 38.487 -0.290 0.000 1.584 10 N HN 0.478 nan 8.380 nan 0.000 0.636 11 K N 1.405 121.617 120.400 -0.313 0.000 2.465 11 K HA -0.436 3.884 4.320 -0.000 0.000 0.211 11 K C 1.404 177.926 176.600 -0.130 0.000 0.729 11 K CA 2.975 59.171 56.287 -0.152 0.000 1.125 11 K CB -0.807 31.645 32.500 -0.081 0.000 1.061 11 K HN 0.734 nan 8.250 nan 0.000 0.630 12 K N 0.670 121.006 120.400 -0.107 0.000 2.066 12 K HA -0.329 3.991 4.320 -0.000 0.000 0.221 12 K C 2.272 178.819 176.600 -0.088 0.000 1.056 12 K CA 2.491 58.728 56.287 -0.082 0.000 0.950 12 K CB -0.125 32.331 32.500 -0.073 0.000 0.726 12 K HN 0.272 nan 8.250 nan 0.000 0.456 13 Q N 0.005 119.735 119.800 -0.118 0.000 2.124 13 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 13 Q C 2.240 178.184 176.000 -0.093 0.000 0.977 13 Q CA 1.478 57.218 55.803 -0.104 0.000 0.850 13 Q CB -0.345 28.317 28.738 -0.128 0.000 0.901 13 Q HN 0.443 nan 8.270 nan 0.000 0.429 14 R N 1.362 121.792 120.500 -0.117 0.000 2.073 14 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 14 R C 1.911 178.181 176.300 -0.049 0.000 1.134 14 R CA 1.294 57.346 56.100 -0.078 0.000 0.952 14 R CB 0.041 30.293 30.300 -0.081 0.000 0.850 14 R HN 0.127 nan 8.270 nan 0.000 0.433 15 K N 0.271 120.641 120.400 -0.051 0.000 2.362 15 K HA -0.211 4.109 4.320 -0.000 0.000 0.202 15 K C 1.957 178.540 176.600 -0.028 0.000 1.045 15 K CA 1.754 58.020 56.287 -0.035 0.000 0.936 15 K CB 0.017 32.496 32.500 -0.035 0.000 0.747 15 K HN 0.577 nan 8.250 nan 0.000 0.467 16 Q N 0.024 119.806 119.800 -0.031 0.000 2.511 16 Q HA -0.075 4.265 4.340 -0.000 0.000 0.236 16 Q C 1.948 177.937 176.000 -0.019 0.000 0.893 16 Q CA 0.125 55.915 55.803 -0.023 0.000 0.947 16 Q CB -0.256 28.468 28.738 -0.024 0.000 1.110 16 Q HN 0.391 nan 8.270 nan 0.000 0.591 17 Q N 1.120 120.907 119.800 -0.022 0.000 2.234 17 Q HA -0.000 4.340 4.340 -0.000 0.000 0.206 17 Q C 0.524 176.518 176.000 -0.009 0.000 0.980 17 Q CA 1.103 56.897 55.803 -0.015 0.000 0.869 17 Q CB -0.034 28.694 28.738 -0.017 0.000 0.912 17 Q HN 0.126 nan 8.270 nan 0.000 0.436 18 V N -0.037 119.870 119.914 -0.011 0.000 3.113 18 V HA 0.260 4.380 4.120 -0.000 0.000 0.316 18 V C 0.329 176.418 176.094 -0.009 0.000 1.125 18 V CA -0.766 61.530 62.300 -0.007 0.000 1.026 18 V CB 1.892 33.712 31.823 -0.005 0.000 1.080 18 V HN 0.136 nan 8.190 nan 0.000 0.444 19 K N 0.269 120.665 120.400 -0.007 0.000 2.511 19 K HA 0.403 4.723 4.320 -0.000 0.000 0.206 19 K C -0.795 175.798 176.600 -0.012 0.000 1.333 19 K CA -0.122 56.160 56.287 -0.008 0.000 0.957 19 K CB 0.671 33.169 32.500 -0.003 0.000 1.172 19 K HN 0.373 nan 8.250 nan 0.000 0.547 20 L N 1.797 123.012 121.223 -0.012 0.000 2.262 20 L HA -0.134 4.206 4.340 -0.000 0.000 0.667 20 L C -1.478 175.377 176.870 -0.025 0.000 1.023 20 L CA 0.812 55.640 54.840 -0.020 0.000 1.375 20 L CB -0.632 41.410 42.059 -0.027 0.000 2.104 20 L HN 0.216 nan 8.230 nan 0.000 0.981 21 R N 3.440 123.928 120.500 -0.019 0.000 2.828 21 R HA 0.727 5.067 4.340 -0.000 0.000 0.264 21 R C -0.496 175.786 176.300 -0.029 0.000 1.022 21 R CA -1.047 55.044 56.100 -0.016 0.000 1.021 21 R CB 1.524 31.828 30.300 0.006 0.000 1.163 21 R HN 0.329 nan 8.270 nan 0.000 0.494 22 K N 2.168 122.554 120.400 -0.022 0.000 2.389 22 K HA 0.300 4.620 4.320 -0.000 0.000 0.261 22 K C -2.468 174.168 176.600 0.060 0.000 1.014 22 K CA -1.784 54.487 56.287 -0.026 0.000 0.920 22 K CB 1.597 34.032 32.500 -0.109 0.000 1.149 22 K HN 0.221 nan 8.250 nan 0.000 0.444 23 P HA -0.007 nan 4.420 nan 0.000 0.266 23 P C 0.161 177.520 177.300 0.099 0.000 1.215 23 P CA 0.199 63.339 63.100 0.067 0.000 0.763 23 P CB 0.626 32.356 31.700 0.050 0.000 0.806 24 G N 3.444 112.299 108.800 0.092 0.000 2.247 24 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.265 24 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.265 24 G C -0.566 174.405 174.900 0.119 0.000 0.861 24 G CA -0.198 44.949 45.100 0.079 0.000 1.289 24 G HN 0.515 nan 8.290 nan 0.000 0.403 25 F N 1.983 121.913 119.950 -0.033 0.000 2.612 25 F HA 0.671 5.198 4.527 -0.000 0.000 0.332 25 F C -0.170 175.600 175.800 -0.051 0.000 1.167 25 F CA -0.383 57.587 58.000 -0.050 0.000 0.970 25 F CB 1.386 40.362 39.000 -0.040 0.000 1.234 25 F HN 0.673 nan 8.300 nan 0.000 0.453 26 A N 5.091 127.388 122.820 -0.871 0.000 2.386 26 A HA 0.848 5.168 4.320 -0.000 0.000 0.311 26 A C -1.882 175.140 177.584 -0.938 0.000 1.068 26 A CA -0.738 50.854 52.037 -0.741 0.000 0.743 26 A CB 1.898 20.694 19.000 -0.340 0.000 1.258 26 A HN 1.268 nan 8.150 nan 0.000 0.429 27 V N 1.487 120.999 119.914 -0.669 0.000 2.655 27 V HA 0.735 4.855 4.120 -0.000 0.000 0.301 27 V C -0.434 175.539 176.094 -0.201 0.000 1.082 27 V CA 0.097 62.150 62.300 -0.413 0.000 0.899 27 V CB 1.442 33.095 31.823 -0.283 0.000 1.014 27 V HN 1.828 nan 8.190 nan 0.000 0.429 28 A N 6.832 129.571 122.820 -0.136 0.000 2.252 28 A HA 0.712 5.032 4.320 -0.000 0.000 0.309 28 A C -0.074 177.483 177.584 -0.044 0.000 1.285 28 A CA -0.530 51.465 52.037 -0.071 0.000 0.900 28 A CB 0.445 19.419 19.000 -0.043 0.000 1.157 28 A HN 0.838 nan 8.150 nan 0.000 0.536 29 K N 1.330 121.673 120.400 -0.096 0.000 2.098 29 K HA 0.450 4.770 4.320 -0.000 0.000 0.258 29 K C -0.921 175.692 176.600 0.022 0.000 0.973 29 K CA -0.606 55.549 56.287 -0.220 0.000 0.898 29 K CB 0.794 32.821 32.500 -0.789 0.000 1.057 29 K HN 0.625 nan 8.250 nan 0.000 0.447 30 Y N -1.791 118.760 120.300 0.419 0.000 4.272 30 Y HA -0.223 4.327 4.550 -0.000 0.000 0.232 30 Y C -0.006 175.953 175.900 0.098 0.000 1.149 30 Y CA -0.248 57.980 58.100 0.214 0.000 1.961 30 Y CB -2.581 35.969 38.460 0.150 0.000 1.611 30 Y HN 0.232 nan 8.280 nan 0.000 0.682 31 V N 2.040 122.067 119.914 0.187 0.000 2.475 31 V HA -0.101 4.019 4.120 -0.000 0.000 0.292 31 V C 1.529 177.674 176.094 0.084 0.000 1.003 31 V CA -0.042 62.321 62.300 0.105 0.000 1.120 31 V CB 0.665 32.526 31.823 0.063 0.000 0.937 31 V HN 0.246 nan 8.190 nan 0.000 0.476 32 R N 5.997 126.541 120.500 0.073 0.000 4.510 32 R HA 0.230 4.570 4.340 -0.000 0.000 0.170 32 R C -0.357 175.961 176.300 0.030 0.000 1.906 32 R CA 0.495 56.625 56.100 0.050 0.000 1.492 32 R CB -0.671 29.652 30.300 0.040 0.000 1.383 32 R HN 0.681 nan 8.270 nan 0.000 0.823 33 M N -1.084 118.530 119.600 0.024 0.000 2.664 33 M HA 0.127 4.607 4.480 -0.000 0.000 0.279 33 M C -0.148 176.154 176.300 0.004 0.000 1.275 33 M CA -0.772 54.536 55.300 0.013 0.000 0.829 33 M CB 2.334 34.942 32.600 0.013 0.000 1.727 33 M HN -0.064 nan 8.290 nan 0.000 0.459 34 S N 2.498 118.199 115.700 0.002 0.000 2.416 34 S HA 0.245 4.715 4.470 -0.000 0.000 0.302 34 S C -1.732 172.866 174.600 -0.004 0.000 1.120 34 S CA -1.611 56.587 58.200 -0.003 0.000 1.067 34 S CB 0.189 63.388 63.200 -0.001 0.000 1.057 34 S HN 0.365 nan 8.310 nan 0.000 0.518 35 P HA -0.325 nan 4.420 nan 0.000 0.230 35 P C 1.427 178.728 177.300 0.002 0.000 1.124 35 P CA 1.647 64.742 63.100 -0.008 0.000 0.985 35 P CB -0.075 31.613 31.700 -0.020 0.000 0.774 36 R N 0.357 120.857 120.500 0.000 0.000 2.083 36 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 36 R C 2.526 178.830 176.300 0.006 0.000 1.137 36 R CA 2.382 58.485 56.100 0.004 0.000 0.951 36 R CB -0.563 29.738 30.300 0.001 0.000 0.851 36 R HN 0.138 nan 8.270 nan 0.000 0.434 37 K N 0.148 120.551 120.400 0.005 0.000 2.113 37 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 37 K C 1.609 178.214 176.600 0.008 0.000 1.047 37 K CA 1.855 58.146 56.287 0.006 0.000 0.928 37 K CB 0.069 32.572 32.500 0.005 0.000 0.716 37 K HN 0.173 nan 8.250 nan 0.000 0.446 38 V N 0.921 120.840 119.914 0.009 0.000 2.951 38 V HA -0.049 4.071 4.120 -0.000 0.000 0.255 38 V C 2.124 178.227 176.094 0.014 0.000 1.088 38 V CA 0.977 63.283 62.300 0.011 0.000 1.109 38 V CB -0.406 31.424 31.823 0.012 0.000 0.724 38 V HN 0.220 nan 8.190 nan 0.000 0.471 39 R N 0.591 121.101 120.500 0.018 0.000 2.091 39 R HA -0.073 4.267 4.340 -0.000 0.000 0.238 39 R C 2.151 178.461 176.300 0.017 0.000 1.136 39 R CA 1.410 57.524 56.100 0.023 0.000 0.959 39 R CB -1.086 29.229 30.300 0.024 0.000 0.856 39 R HN 0.390 nan 8.270 nan 0.000 0.437 40 L N -0.221 121.010 121.223 0.014 0.000 2.010 40 L HA -0.318 4.022 4.340 -0.000 0.000 0.219 40 L C 2.200 179.077 176.870 0.012 0.000 1.077 40 L CA 1.771 56.618 54.840 0.012 0.000 0.773 40 L CB -0.837 41.228 42.059 0.011 0.000 0.892 40 L HN 0.062 nan 8.230 nan 0.000 0.436 41 V N -0.860 119.061 119.914 0.011 0.000 2.270 41 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 41 V C 2.413 178.511 176.094 0.006 0.000 1.043 41 V CA 1.645 63.951 62.300 0.010 0.000 1.014 41 V CB -0.387 31.442 31.823 0.010 0.000 0.645 41 V HN 0.214 nan 8.190 nan 0.000 0.447 42 V N 0.484 120.401 119.914 0.004 0.000 2.380 42 V HA -0.307 3.813 4.120 -0.000 0.000 0.251 42 V C 2.244 178.337 176.094 -0.002 0.000 1.063 42 V CA 2.202 64.500 62.300 -0.003 0.000 1.055 42 V CB -0.869 30.956 31.823 0.002 0.000 0.657 42 V HN 0.571 nan 8.190 nan 0.000 0.455 43 D N 0.326 120.730 120.400 0.007 0.000 2.265 43 D HA -0.128 4.512 4.640 -0.000 0.000 0.208 43 D C 2.059 178.361 176.300 0.003 0.000 0.977 43 D CA 1.706 55.711 54.000 0.008 0.000 0.871 43 D CB -0.176 40.631 40.800 0.012 0.000 0.925 43 D HN 0.583 nan 8.370 nan 0.000 0.485 44 V N -1.701 118.214 119.914 0.003 0.000 2.951 44 V HA 0.014 4.134 4.120 -0.000 0.000 0.255 44 V C 2.225 178.318 176.094 -0.002 0.000 1.088 44 V CA 0.532 62.834 62.300 0.002 0.000 1.109 44 V CB -0.410 31.417 31.823 0.005 0.000 0.724 44 V HN 0.057 nan 8.190 nan 0.000 0.471 45 I N -0.087 120.478 120.570 -0.008 0.000 2.333 45 I HA 0.030 4.200 4.170 -0.000 0.000 0.246 45 I C 1.673 177.773 176.117 -0.028 0.000 1.106 45 I CA 0.231 61.521 61.300 -0.017 0.000 1.411 45 I CB -0.086 37.898 38.000 -0.026 0.000 1.082 45 I HN 0.221 nan 8.210 nan 0.000 0.420 46 R N 2.346 122.826 120.500 -0.032 0.000 3.588 46 R HA -0.010 4.330 4.340 -0.000 0.000 0.321 46 R C 0.072 176.344 176.300 -0.047 0.000 0.664 46 R CA 0.933 57.005 56.100 -0.047 0.000 1.038 46 R CB -1.095 29.190 30.300 -0.025 0.000 0.907 46 R HN 0.467 nan 8.270 nan 0.000 0.358 47 G N 4.381 113.128 108.800 -0.089 0.000 2.905 47 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.245 47 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.245 47 G C -1.145 173.776 174.900 0.035 0.000 1.004 47 G CA 0.114 45.162 45.100 -0.086 0.000 1.089 47 G HN 0.868 nan 8.290 nan 0.000 0.456 48 K N -0.728 119.726 120.400 0.089 0.000 3.035 48 K HA 0.416 4.736 4.320 -0.000 0.000 0.330 48 K C -0.107 176.574 176.600 0.135 0.000 1.164 48 K CA -0.389 55.982 56.287 0.140 0.000 0.919 48 K CB -0.049 32.491 32.500 0.067 0.000 1.368 48 K HN 1.431 nan 8.250 nan 0.000 0.385 49 S N 1.387 117.163 115.700 0.127 0.000 3.959 49 S HA -0.098 4.372 4.470 -0.000 0.000 0.473 49 S C 1.298 175.938 174.600 0.067 0.000 1.041 49 S CA 0.462 58.716 58.200 0.091 0.000 1.364 49 S CB -0.195 63.031 63.200 0.044 0.000 0.851 49 S HN 0.660 nan 8.310 nan 0.000 0.543 50 V N 5.410 125.370 119.914 0.077 0.000 2.764 50 V HA -0.252 3.868 4.120 -0.000 0.000 0.261 50 V C 2.150 178.261 176.094 0.029 0.000 1.108 50 V CA 2.642 64.968 62.300 0.043 0.000 1.129 50 V CB -0.594 31.253 31.823 0.041 0.000 0.701 50 V HN 0.991 nan 8.190 nan 0.000 0.495 51 Q N -0.417 119.401 119.800 0.030 0.000 2.002 51 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 51 Q C 1.931 177.939 176.000 0.013 0.000 0.988 51 Q CA 2.235 58.049 55.803 0.019 0.000 0.843 51 Q CB -0.322 28.424 28.738 0.014 0.000 0.908 51 Q HN 0.702 nan 8.270 nan 0.000 0.420 52 D N 0.833 121.239 120.400 0.010 0.000 2.242 52 D HA -0.274 4.366 4.640 -0.000 0.000 0.193 52 D C 1.767 178.069 176.300 0.003 0.000 1.005 52 D CA 1.777 55.777 54.000 -0.001 0.000 0.856 52 D CB -0.847 39.955 40.800 0.003 0.000 1.001 52 D HN 0.341 nan 8.370 nan 0.000 0.452 53 A N 0.688 123.512 122.820 0.008 0.000 2.001 53 A HA -0.361 3.959 4.320 -0.000 0.000 0.224 53 A C 2.058 179.650 177.584 0.014 0.000 1.203 53 A CA 2.477 54.517 52.037 0.006 0.000 0.667 53 A CB -0.867 18.132 19.000 -0.003 0.000 0.823 53 A HN 0.407 nan 8.150 nan 0.000 0.473 54 E N -0.857 119.354 120.200 0.018 0.000 2.107 54 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 54 E C 1.437 178.070 176.600 0.055 0.000 0.982 54 E CA 1.028 57.446 56.400 0.030 0.000 0.809 54 E CB -0.155 29.561 29.700 0.027 0.000 0.756 54 E HN 0.653 nan 8.360 nan 0.000 0.459 55 D N 0.932 121.357 120.400 0.041 0.000 2.084 55 D HA -0.093 4.547 4.640 -0.000 0.000 0.199 55 D C 2.186 178.519 176.300 0.054 0.000 0.981 55 D CA 0.659 54.685 54.000 0.043 0.000 0.841 55 D CB -0.544 40.234 40.800 -0.037 0.000 0.997 55 D HN 0.070 nan 8.370 nan 0.000 0.454 56 L N 0.582 121.805 121.223 -0.001 0.000 2.021 56 L HA -0.218 4.122 4.340 -0.000 0.000 0.215 56 L C 2.676 179.597 176.870 0.085 0.000 1.074 56 L CA 0.951 55.799 54.840 0.013 0.000 0.760 56 L CB -0.518 41.541 42.059 -0.001 0.000 0.889 56 L HN 0.065 nan 8.230 nan 0.000 0.433 57 L N -0.821 120.444 121.223 0.071 0.000 2.079 57 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 57 L C 2.859 179.798 176.870 0.117 0.000 1.081 57 L CA 1.241 56.125 54.840 0.074 0.000 0.752 57 L CB -0.485 41.599 42.059 0.042 0.000 0.896 57 L HN 0.261 nan 8.230 nan 0.000 0.433 58 R N -0.750 119.859 120.500 0.182 0.000 2.105 58 R HA -0.178 4.162 4.340 -0.000 0.000 0.239 58 R C 2.168 178.561 176.300 0.155 0.000 1.135 58 R CA 1.642 57.854 56.100 0.188 0.000 0.967 58 R CB -0.066 30.386 30.300 0.254 0.000 0.861 58 R HN 0.217 nan 8.270 nan 0.000 0.442 59 F N 0.349 120.298 119.950 -0.001 0.000 2.262 59 F HA 0.167 4.694 4.527 -0.000 0.000 0.292 59 F C 1.141 176.940 175.800 -0.001 0.000 1.081 59 F CA -0.330 57.669 58.000 -0.001 0.000 1.355 59 F CB -0.340 38.660 39.000 0.000 0.000 1.069 59 F HN -0.160 nan 8.300 nan 0.000 0.506 60 I N 2.299 122.992 120.570 0.204 0.000 3.075 60 I HA -0.202 3.968 4.170 -0.000 0.000 0.320 60 I C -1.180 174.974 176.117 0.061 0.000 1.211 60 I CA -0.464 60.900 61.300 0.106 0.000 1.463 60 I CB 0.310 38.355 38.000 0.075 0.000 1.308 60 I HN -0.006 nan 8.210 nan 0.000 0.553 61 P HA -0.082 nan 4.420 nan 0.000 0.214 61 P C -0.052 177.258 177.300 0.016 0.000 1.162 61 P CA 0.901 64.016 63.100 0.024 0.000 0.879 61 P CB 0.155 31.870 31.700 0.026 0.000 0.786 62 R N 0.514 121.024 120.500 0.017 0.000 2.640 62 R HA 0.024 4.364 4.340 -0.000 0.000 0.270 62 R C 1.491 177.797 176.300 0.010 0.000 1.024 62 R CA 0.627 56.735 56.100 0.012 0.000 1.085 62 R CB -0.710 29.598 30.300 0.013 0.000 0.963 62 R HN 0.272 nan 8.270 nan 0.000 0.426 63 S N 1.026 116.729 115.700 0.006 0.000 2.515 63 S HA -0.090 4.380 4.470 -0.000 0.000 0.231 63 S C 1.654 176.257 174.600 0.005 0.000 0.987 63 S CA 0.594 58.796 58.200 0.004 0.000 0.936 63 S CB 0.043 63.244 63.200 0.003 0.000 0.766 63 S HN 0.652 nan 8.310 nan 0.000 0.528 64 A N 1.559 124.384 122.820 0.007 0.000 2.168 64 A HA 0.140 4.460 4.320 -0.000 0.000 0.215 64 A C 2.259 179.847 177.584 0.006 0.000 1.152 64 A CA 1.050 53.091 52.037 0.007 0.000 0.716 64 A CB -0.826 18.179 19.000 0.008 0.000 0.794 64 A HN 0.487 nan 8.150 nan 0.000 0.465 65 S N -0.286 115.418 115.700 0.008 0.000 2.353 65 S HA -0.209 4.261 4.470 -0.000 0.000 0.222 65 S C 1.884 176.486 174.600 0.004 0.000 1.035 65 S CA 1.480 59.685 58.200 0.009 0.000 1.025 65 S CB -0.276 62.934 63.200 0.017 0.000 0.902 65 S HN 0.788 nan 8.310 nan 0.000 0.440 66 E N 1.154 121.355 120.200 0.003 0.000 2.019 66 E HA -0.191 4.159 4.350 -0.000 0.000 0.208 66 E C -0.841 175.757 176.600 -0.004 0.000 1.030 66 E CA 1.738 58.138 56.400 -0.001 0.000 0.856 66 E CB -0.936 28.763 29.700 -0.002 0.000 0.781 66 E HN 0.242 nan 8.360 nan 0.000 0.471 67 P HA -0.240 nan 4.420 nan 0.000 0.219 67 P C 1.536 178.827 177.300 -0.016 0.000 1.161 67 P CA 1.889 64.986 63.100 -0.005 0.000 0.909 67 P CB -0.050 31.652 31.700 0.003 0.000 0.793 68 V N -0.595 119.310 119.914 -0.014 0.000 2.392 68 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 68 V C 2.376 178.453 176.094 -0.028 0.000 1.059 68 V CA 2.127 64.412 62.300 -0.025 0.000 1.051 68 V CB -1.774 30.038 31.823 -0.017 0.000 0.658 68 V HN 0.140 nan 8.190 nan 0.000 0.455 69 A N 0.029 122.840 122.820 -0.016 0.000 1.834 69 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 69 A C 2.280 179.850 177.584 -0.024 0.000 1.203 69 A CA 2.246 54.275 52.037 -0.012 0.000 0.621 69 A CB -0.612 18.387 19.000 -0.001 0.000 0.841 69 A HN 0.495 nan 8.150 nan 0.000 0.446 70 K N -0.640 119.747 120.400 -0.023 0.000 2.032 70 K HA -0.198 4.122 4.320 -0.000 0.000 0.218 70 K C 1.914 178.484 176.600 -0.050 0.000 1.054 70 K CA 1.944 58.213 56.287 -0.030 0.000 0.941 70 K CB -0.784 31.702 32.500 -0.024 0.000 0.720 70 K HN 0.305 nan 8.250 nan 0.000 0.449 71 V N 1.677 121.553 119.914 -0.063 0.000 2.317 71 V HA -0.266 3.854 4.120 -0.000 0.000 0.251 71 V C 2.280 178.308 176.094 -0.110 0.000 1.065 71 V CA 1.790 64.030 62.300 -0.101 0.000 1.049 71 V CB -0.494 31.261 31.823 -0.113 0.000 0.651 71 V HN 0.301 nan 8.190 nan 0.000 0.450 72 L N 0.677 121.849 121.223 -0.085 0.000 2.131 72 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 72 L C 2.045 178.878 176.870 -0.062 0.000 1.092 72 L CA 2.256 57.049 54.840 -0.078 0.000 0.759 72 L CB -0.744 41.282 42.059 -0.054 0.000 0.903 72 L HN 0.419 nan 8.230 nan 0.000 0.435 73 N N -1.817 116.854 118.700 -0.049 0.000 2.354 73 N HA -0.123 4.617 4.740 -0.000 0.000 0.179 73 N C 1.914 177.397 175.510 -0.044 0.000 1.021 73 N CA 1.127 54.156 53.050 -0.035 0.000 0.887 73 N CB 0.050 38.524 38.487 -0.023 0.000 0.974 73 N HN 0.270 nan 8.380 nan 0.000 0.437 74 S N -0.626 115.034 115.700 -0.066 0.000 2.383 74 S HA 0.025 4.495 4.470 -0.000 0.000 0.227 74 S C 1.863 176.411 174.600 -0.087 0.000 1.026 74 S CA 0.980 59.133 58.200 -0.079 0.000 0.981 74 S CB -0.411 62.726 63.200 -0.106 0.000 0.818 74 S HN 0.547 nan 8.310 nan 0.000 0.472 75 A N 1.125 123.881 122.820 -0.106 0.000 1.940 75 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 75 A C 2.021 179.580 177.584 -0.041 0.000 1.176 75 A CA 1.834 53.811 52.037 -0.099 0.000 0.631 75 A CB -0.448 18.481 19.000 -0.118 0.000 0.814 75 A HN 0.523 nan 8.150 nan 0.000 0.446 76 K N -0.435 119.948 120.400 -0.028 0.000 2.116 76 K HA 0.087 4.407 4.320 -0.000 0.000 0.203 76 K C 1.907 178.514 176.600 0.011 0.000 1.052 76 K CA 0.871 57.158 56.287 0.000 0.000 0.952 76 K CB -0.276 32.226 32.500 0.002 0.000 0.729 76 K HN 0.335 nan 8.250 nan 0.000 0.446 77 A N 0.915 123.733 122.820 -0.005 0.000 2.272 77 A HA -0.153 4.167 4.320 -0.000 0.000 0.213 77 A C 0.992 178.578 177.584 0.003 0.000 1.183 77 A CA 1.578 53.614 52.037 -0.002 0.000 0.719 77 A CB -0.506 18.476 19.000 -0.030 0.000 0.771 77 A HN 0.576 nan 8.150 nan 0.000 0.484 78 N N -1.733 116.976 118.700 0.014 0.000 2.559 78 N HA 0.173 4.913 4.740 -0.000 0.000 0.247 78 N C 1.740 177.291 175.510 0.068 0.000 1.063 78 N CA 0.460 53.529 53.050 0.031 0.000 0.876 78 N CB -0.043 38.448 38.487 0.007 0.000 1.608 78 N HN 0.275 nan 8.380 nan 0.000 0.467 79 A N 1.293 124.143 122.820 0.050 0.000 2.139 79 A HA -0.059 4.261 4.320 -0.000 0.000 0.221 79 A C 1.883 179.505 177.584 0.063 0.000 1.159 79 A CA 1.152 53.222 52.037 0.056 0.000 0.662 79 A CB -0.518 18.509 19.000 0.045 0.000 0.796 79 A HN 0.172 nan 8.150 nan 0.000 0.463 80 L N -2.938 118.328 121.223 0.073 0.000 2.296 80 L HA 0.079 4.419 4.340 -0.000 0.000 0.193 80 L C 2.380 179.308 176.870 0.096 0.000 1.123 80 L CA 1.043 55.925 54.840 0.070 0.000 0.805 80 L CB -0.925 41.172 42.059 0.063 0.000 1.004 80 L HN 0.593 nan 8.230 nan 0.000 0.478 81 H N 0.695 119.772 119.070 0.011 0.000 2.524 81 H HA -0.145 4.411 4.556 -0.000 0.000 0.301 81 H C 1.873 177.209 175.328 0.014 0.000 1.033 81 H CA 2.031 58.086 56.048 0.011 0.000 1.179 81 H CB 0.103 29.870 29.762 0.009 0.000 1.446 81 H HN 0.143 nan 8.280 nan 0.000 0.617 82 N N 0.603 119.549 118.700 0.410 0.000 2.493 82 N HA -0.143 4.597 4.740 -0.000 0.000 0.191 82 N C 0.185 175.774 175.510 0.132 0.000 1.041 82 N CA 1.574 54.773 53.050 0.248 0.000 0.904 82 N CB -0.067 38.488 38.487 0.113 0.000 0.948 82 N HN 0.574 nan 8.380 nan 0.000 0.446 83 D N -0.391 120.072 120.400 0.105 0.000 2.520 83 D HA 0.027 4.667 4.640 -0.000 0.000 0.223 83 D C -0.392 175.937 176.300 0.048 0.000 1.186 83 D CA -0.054 53.987 54.000 0.068 0.000 0.821 83 D CB 0.562 41.400 40.800 0.064 0.000 1.072 83 D HN 0.207 nan 8.370 nan 0.000 0.518 84 E N 0.853 121.078 120.200 0.041 0.000 2.328 84 E HA -0.227 4.123 4.350 -0.000 0.000 0.233 84 E C 0.070 176.683 176.600 0.022 0.000 1.219 84 E CA 0.482 56.892 56.400 0.017 0.000 0.717 84 E CB -1.364 28.338 29.700 0.004 0.000 1.210 84 E HN 0.421 nan 8.360 nan 0.000 0.381 85 M N -0.060 119.560 119.600 0.033 0.000 2.363 85 M HA 0.388 4.868 4.480 -0.000 0.000 0.280 85 M C 0.080 176.396 176.300 0.027 0.000 1.182 85 M CA -0.850 54.469 55.300 0.033 0.000 0.974 85 M CB 0.528 33.155 32.600 0.045 0.000 1.452 85 M HN 0.029 nan 8.290 nan 0.000 0.507 86 L N 1.498 122.736 121.223 0.026 0.000 2.297 86 L HA 0.183 4.523 4.340 -0.000 0.000 0.277 86 L C 1.076 177.961 176.870 0.025 0.000 1.040 86 L CA 0.140 54.991 54.840 0.020 0.000 0.867 86 L CB 0.385 42.450 42.059 0.011 0.000 1.244 86 L HN 0.758 nan 8.230 nan 0.000 0.433 87 E N 0.262 120.478 120.200 0.027 0.000 2.208 87 E HA -0.275 4.075 4.350 -0.000 0.000 0.202 87 E C 0.060 176.677 176.600 0.029 0.000 1.014 87 E CA 1.832 58.251 56.400 0.031 0.000 0.819 87 E CB 0.003 29.720 29.700 0.027 0.000 0.735 87 E HN 0.551 nan 8.360 nan 0.000 0.469 88 D N 0.346 120.757 120.400 0.018 0.000 2.332 88 D HA 0.010 4.650 4.640 -0.000 0.000 0.244 88 D C 1.067 177.369 176.300 0.003 0.000 1.136 88 D CA 0.465 54.471 54.000 0.010 0.000 0.884 88 D CB 0.158 40.960 40.800 0.003 0.000 0.906 88 D HN 0.270 nan 8.370 nan 0.000 0.520 89 R N -0.521 119.987 120.500 0.013 0.000 2.504 89 R HA 0.192 4.532 4.340 -0.000 0.000 0.341 89 R C -0.385 175.942 176.300 0.045 0.000 0.905 89 R CA -0.194 55.902 56.100 -0.007 0.000 1.133 89 R CB 0.343 30.631 30.300 -0.021 0.000 1.704 89 R HN -0.007 nan 8.270 nan 0.000 0.503 90 L N 3.286 124.563 121.223 0.090 0.000 2.361 90 L HA 0.308 4.648 4.340 -0.000 0.000 0.278 90 L C -0.808 176.219 176.870 0.261 0.000 1.113 90 L CA -0.343 54.594 54.840 0.162 0.000 0.849 90 L CB 0.543 42.660 42.059 0.097 0.000 1.155 90 L HN 0.113 nan 8.230 nan 0.000 0.452 91 F N 2.208 122.157 119.950 -0.003 0.000 2.612 91 F HA 0.370 4.897 4.527 -0.000 0.000 0.332 91 F C 0.101 175.896 175.800 -0.008 0.000 1.167 91 F CA -1.848 56.149 58.000 -0.006 0.000 0.970 91 F CB -0.063 38.934 39.000 -0.004 0.000 1.234 91 F HN 0.038 nan 8.300 nan 0.000 0.453 92 V N 4.593 124.436 119.914 -0.118 0.000 5.242 92 V HA -0.347 3.773 4.120 -0.000 0.000 0.157 92 V C 2.122 177.957 176.094 -0.431 0.000 0.770 92 V CA 1.590 63.759 62.300 -0.217 0.000 0.637 92 V CB -1.666 30.078 31.823 -0.132 0.000 0.272 92 V HN 1.027 nan 8.190 nan 0.000 0.311 93 K N 1.830 121.896 120.400 -0.556 0.000 2.107 93 K HA -0.209 4.111 4.320 -0.000 0.000 0.211 93 K C 0.816 177.222 176.600 -0.324 0.000 1.049 93 K CA 2.170 58.099 56.287 -0.596 0.000 0.927 93 K CB 0.234 32.532 32.500 -0.338 0.000 0.714 93 K HN 0.989 nan 8.250 nan 0.000 0.452 94 E N -2.154 117.908 120.200 -0.230 0.000 2.419 94 E HA 0.505 4.855 4.350 -0.000 0.000 0.285 94 E C -1.870 174.589 176.600 -0.235 0.000 1.079 94 E CA -0.868 55.431 56.400 -0.169 0.000 0.864 94 E CB 1.199 30.843 29.700 -0.093 0.000 1.216 94 E HN 0.101 nan 8.360 nan 0.000 0.428 95 A N 1.517 124.194 122.820 -0.239 0.000 2.587 95 A HA 0.900 5.220 4.320 -0.000 0.000 0.293 95 A C -1.881 175.558 177.584 -0.243 0.000 1.087 95 A CA -0.615 51.211 52.037 -0.353 0.000 0.692 95 A CB 1.281 20.158 19.000 -0.204 0.000 1.291 95 A HN 1.102 nan 8.150 nan 0.000 0.407 96 Y N -2.780 117.520 120.300 -0.001 0.000 2.687 96 Y HA 0.610 5.160 4.550 -0.000 0.000 0.338 96 Y C -1.618 174.289 175.900 0.012 0.000 1.189 96 Y CA -1.750 56.354 58.100 0.006 0.000 1.097 96 Y CB 0.342 38.811 38.460 0.015 0.000 1.342 96 Y HN 0.634 nan 8.280 nan 0.000 0.461 97 V N 2.963 123.044 119.914 0.279 0.000 2.444 97 V HA 0.466 4.586 4.120 -0.000 0.000 0.294 97 V C -0.829 175.334 176.094 0.116 0.000 1.022 97 V CA -0.611 61.794 62.300 0.175 0.000 0.850 97 V CB 1.431 33.303 31.823 0.082 0.000 0.992 97 V HN 0.813 nan 8.190 nan 0.000 0.426 98 D N 2.561 123.029 120.400 0.115 0.000 2.384 98 D HA 0.746 5.386 4.640 -0.000 0.000 0.250 98 D C -0.151 176.107 176.300 -0.071 0.000 1.029 98 D CA -0.241 53.778 54.000 0.031 0.000 0.990 98 D CB 2.602 43.447 40.800 0.075 0.000 1.175 98 D HN 0.666 nan 8.370 nan 0.000 0.532 99 A N 0.060 122.804 122.820 -0.126 0.000 2.324 99 A HA 0.672 4.992 4.320 -0.000 0.000 0.330 99 A C 0.394 177.772 177.584 -0.344 0.000 1.165 99 A CA -0.309 51.602 52.037 -0.210 0.000 0.813 99 A CB 1.431 20.370 19.000 -0.101 0.000 1.197 99 A HN 0.525 nan 8.150 nan 0.000 0.484 100 G N 0.997 109.497 108.800 -0.499 0.000 2.882 100 G HA2 0.593 4.553 3.960 -0.000 0.000 0.164 100 G HA3 0.593 4.553 3.960 -0.000 0.000 0.164 100 G C -2.394 172.490 174.900 -0.028 0.000 1.429 100 G CA -1.144 43.732 45.100 -0.374 0.000 1.059 100 G HN 0.556 nan 8.290 nan 0.000 0.581 101 P HA 0.262 nan 4.420 nan 0.000 0.278 101 P C -0.449 176.870 177.300 0.033 0.000 1.270 101 P CA 0.249 63.396 63.100 0.079 0.000 0.800 101 P CB 0.351 32.102 31.700 0.084 0.000 1.142 102 T N 0.405 114.971 114.554 0.020 0.000 2.881 102 T HA 0.414 4.764 4.350 -0.000 0.000 0.290 102 T C -0.362 174.342 174.700 0.007 0.000 1.000 102 T CA -0.517 61.587 62.100 0.008 0.000 0.978 102 T CB 0.508 69.377 68.868 0.002 0.000 0.997 102 T HN 0.139 nan 8.240 nan 0.000 0.443 103 L N 3.871 125.096 121.223 0.004 0.000 2.389 103 L HA 0.293 4.633 4.340 -0.000 0.000 0.265 103 L C 0.445 177.314 176.870 -0.001 0.000 1.167 103 L CA -0.886 53.955 54.840 0.000 0.000 1.045 103 L CB -0.140 41.919 42.059 -0.000 0.000 1.351 103 L HN 0.345 nan 8.230 nan 0.000 0.419 104 K N 3.660 124.059 120.400 -0.001 0.000 2.472 104 K HA 0.180 4.500 4.320 -0.000 0.000 0.280 104 K C -0.098 176.501 176.600 -0.002 0.000 1.028 104 K CA 0.300 56.587 56.287 -0.001 0.000 1.045 104 K CB 1.004 33.504 32.500 -0.001 0.000 0.902 104 K HN 0.485 nan 8.250 nan 0.000 0.478 105 R N 2.564 123.063 120.500 -0.002 0.000 2.584 105 R HA 0.313 4.653 4.340 -0.000 0.000 0.276 105 R C -1.133 175.166 176.300 -0.002 0.000 1.046 105 R CA -0.679 55.419 56.100 -0.002 0.000 0.906 105 R CB 1.409 31.707 30.300 -0.002 0.000 1.215 105 R HN 0.611 nan 8.270 nan 0.000 0.449 106 L N 6.068 127.290 121.223 -0.002 0.000 2.305 106 L HA 0.535 4.875 4.340 -0.000 0.000 0.281 106 L C -0.803 176.066 176.870 -0.002 0.000 1.085 106 L CA -0.413 54.426 54.840 -0.002 0.000 0.813 106 L CB 0.855 42.913 42.059 -0.002 0.000 1.157 106 L HN 0.673 nan 8.230 nan 0.000 0.436 107 I N 6.563 127.133 120.570 -0.001 0.000 2.533 107 I HA 0.521 4.691 4.170 -0.000 0.000 0.290 107 I C -2.457 173.660 176.117 -0.001 0.000 1.056 107 I CA -2.367 58.932 61.300 -0.001 0.000 1.057 107 I CB 2.689 40.688 38.000 -0.001 0.000 1.240 107 I HN 0.518 nan 8.210 nan 0.000 0.423 108 P HA 0.349 nan 4.420 nan 0.000 0.272 108 P C -1.367 175.933 177.300 -0.001 0.000 1.230 108 P CA -0.306 62.794 63.100 -0.001 0.000 0.788 108 P CB 0.670 32.369 31.700 -0.001 0.000 0.949 109 R N 0.784 121.283 120.500 -0.001 0.000 2.885 109 R HA 0.766 5.106 4.340 -0.000 0.000 0.260 109 R C -1.098 175.202 176.300 -0.001 0.000 1.107 109 R CA -0.977 55.122 56.100 -0.001 0.000 0.978 109 R CB 0.928 31.227 30.300 -0.000 0.000 1.227 109 R HN 0.460 nan 8.270 nan 0.000 0.473 110 A N 1.517 124.337 122.820 -0.000 0.000 2.488 110 A HA 0.328 4.648 4.320 -0.000 0.000 0.249 110 A C -0.644 176.940 177.584 -0.000 0.000 1.083 110 A CA 0.351 52.387 52.037 -0.000 0.000 0.768 110 A CB -0.230 18.770 19.000 -0.000 0.000 1.017 110 A HN 0.785 nan 8.150 nan 0.000 0.496 111 R N 1.478 121.978 120.500 -0.000 0.000 2.496 111 R HA -0.191 4.149 4.340 -0.000 0.000 0.326 111 R C 1.294 177.593 176.300 -0.000 0.000 1.032 111 R CA 0.647 56.747 56.100 -0.000 0.000 0.827 111 R CB -1.919 28.381 30.300 -0.000 0.000 2.368 111 R HN 2.477 nan 8.270 nan 0.000 0.490 112 G N 0.775 109.575 108.800 -0.001 0.000 3.209 112 G HA2 -0.508 3.452 3.960 -0.000 0.000 0.228 112 G HA3 -0.508 3.452 3.960 -0.000 0.000 0.228 112 G C 0.340 175.240 174.900 -0.001 0.000 1.262 112 G CA 1.065 46.164 45.100 -0.001 0.000 1.033 112 G HN 1.268 nan 8.290 nan 0.000 0.574 113 S N 0.876 116.575 115.700 -0.001 0.000 2.558 113 S HA 0.583 5.053 4.470 -0.000 0.000 0.287 113 S C 0.474 175.074 174.600 -0.001 0.000 1.321 113 S CA 0.832 59.031 58.200 -0.001 0.000 1.048 113 S CB 1.604 64.804 63.200 -0.000 0.000 0.844 113 S HN 1.972 nan 8.310 nan 0.000 0.512 114 A N 2.165 124.985 122.820 -0.001 0.000 3.120 114 A HA 0.936 5.256 4.320 -0.000 0.000 0.213 114 A C -0.164 177.419 177.584 -0.001 0.000 1.202 114 A CA -0.871 51.165 52.037 -0.001 0.000 0.876 114 A CB 0.695 19.695 19.000 -0.001 0.000 1.456 114 A HN 0.799 nan 8.150 nan 0.000 0.530 115 N N -2.464 116.235 118.700 -0.001 0.000 3.339 115 N HA 0.500 5.240 4.740 -0.000 0.000 0.275 115 N C -1.964 173.545 175.510 -0.001 0.000 1.514 115 N CA -0.341 52.709 53.050 -0.001 0.000 0.879 115 N CB 0.943 39.429 38.487 -0.001 0.000 1.557 115 N HN 0.504 nan 8.380 nan 0.000 0.524 116 I N 1.529 122.098 120.570 -0.001 0.000 2.500 116 I HA 0.388 4.558 4.170 -0.000 0.000 0.286 116 I C -0.657 175.460 176.117 -0.001 0.000 1.063 116 I CA -0.616 60.683 61.300 -0.001 0.000 1.062 116 I CB 1.768 39.768 38.000 -0.001 0.000 1.223 116 I HN 0.273 nan 8.210 nan 0.000 0.435 117 I N 5.344 125.914 120.570 -0.001 0.000 2.365 117 I HA 0.270 4.440 4.170 -0.000 0.000 0.291 117 I C 0.164 176.280 176.117 -0.001 0.000 1.004 117 I CA -0.636 60.663 61.300 -0.001 0.000 1.311 117 I CB 1.097 39.097 38.000 -0.001 0.000 1.401 117 I HN 0.505 nan 8.210 nan 0.000 0.491 118 K N 6.269 126.668 120.400 -0.001 0.000 2.300 118 K HA 0.289 4.609 4.320 -0.000 0.000 0.264 118 K C -0.429 176.170 176.600 -0.001 0.000 1.083 118 K CA -0.403 55.884 56.287 -0.001 0.000 0.958 118 K CB 0.712 33.211 32.500 -0.002 0.000 1.318 118 K HN 0.366 nan 8.250 nan 0.000 0.448 119 K N 3.976 124.376 120.400 0.000 0.000 2.263 119 K HA 0.194 4.514 4.320 -0.000 0.000 0.282 119 K C -0.044 176.556 176.600 0.001 0.000 1.089 119 K CA -0.339 55.949 56.287 0.001 0.000 0.907 119 K CB 0.884 33.386 32.500 0.002 0.000 1.148 119 K HN 0.311 nan 8.250 nan 0.000 0.470 120 R N 1.057 121.557 120.500 -0.001 0.000 2.543 120 R HA 0.258 4.598 4.340 -0.000 0.000 0.268 120 R C 0.529 176.827 176.300 -0.004 0.000 1.067 120 R CA -0.380 55.716 56.100 -0.007 0.000 1.142 120 R CB 0.868 31.159 30.300 -0.014 0.000 1.110 120 R HN 0.609 nan 8.270 nan 0.000 0.549 121 T N -2.293 112.252 114.554 -0.014 0.000 2.916 121 T HA 0.657 5.007 4.350 -0.000 0.000 0.292 121 T C -0.240 174.408 174.700 -0.087 0.000 1.064 121 T CA -0.780 61.317 62.100 -0.006 0.000 1.011 121 T CB 1.964 70.865 68.868 0.054 0.000 1.152 121 T HN 0.479 nan 8.240 nan 0.000 0.510 122 S N -0.378 115.270 115.700 -0.086 0.000 2.720 122 S HA 0.621 5.091 4.470 -0.000 0.000 0.287 122 S C -1.674 172.849 174.600 -0.128 0.000 1.168 122 S CA -0.990 57.106 58.200 -0.173 0.000 0.832 122 S CB 1.102 64.271 63.200 -0.052 0.000 1.166 122 S HN 0.838 nan 8.310 nan 0.000 0.493 123 H N 0.911 119.972 119.070 -0.014 0.000 2.860 123 H HA 0.510 5.066 4.556 -0.000 0.000 0.312 123 H C -0.873 174.458 175.328 0.006 0.000 0.995 123 H CA -0.542 55.480 56.048 -0.044 0.000 1.311 123 H CB 0.235 29.960 29.762 -0.063 0.000 1.478 123 H HN 0.387 nan 8.280 nan 0.000 0.508 124 I N 2.876 123.503 120.570 0.094 0.000 2.353 124 I HA 0.338 4.508 4.170 -0.000 0.000 0.293 124 I C 0.473 176.568 176.117 -0.035 0.000 0.992 124 I CA -0.499 60.819 61.300 0.031 0.000 1.268 124 I CB 1.452 39.450 38.000 -0.003 0.000 1.387 124 I HN 0.486 nan 8.210 nan 0.000 0.478 125 T N 3.914 118.416 114.554 -0.087 0.000 2.956 125 T HA 0.724 5.074 4.350 -0.000 0.000 0.312 125 T C -0.976 173.508 174.700 -0.360 0.000 1.151 125 T CA -0.684 61.271 62.100 -0.242 0.000 1.024 125 T CB 2.117 70.931 68.868 -0.091 0.000 1.140 125 T HN 0.457 nan 8.240 nan 0.000 0.473 126 I N 2.318 122.642 120.570 -0.410 0.000 2.607 126 I HA 0.634 4.804 4.170 -0.000 0.000 0.290 126 I C -1.767 174.182 176.117 -0.279 0.000 1.129 126 I CA -1.465 59.638 61.300 -0.327 0.000 1.042 126 I CB 1.744 39.606 38.000 -0.230 0.000 1.242 126 I HN 0.879 nan 8.210 nan 0.000 0.421 127 I N 8.134 128.591 120.570 -0.189 0.000 2.321 127 I HA 0.426 4.596 4.170 -0.000 0.000 0.291 127 I C -0.441 175.619 176.117 -0.095 0.000 0.998 127 I CA -1.026 60.231 61.300 -0.072 0.000 1.227 127 I CB 1.497 39.494 38.000 -0.004 0.000 1.368 127 I HN 0.445 nan 8.210 nan 0.000 0.466 128 V N 3.533 123.416 119.914 -0.052 0.000 2.427 128 V HA 0.939 5.059 4.120 -0.000 0.000 0.286 128 V C -0.008 176.092 176.094 0.009 0.000 1.034 128 V CA -0.402 61.875 62.300 -0.038 0.000 0.893 128 V CB 1.184 32.998 31.823 -0.015 0.000 0.982 128 V HN 0.798 nan 8.190 nan 0.000 0.452 129 A N 3.187 126.028 122.820 0.034 0.000 2.486 129 A HA 0.669 4.989 4.320 -0.000 0.000 0.300 129 A C -0.331 177.423 177.584 0.283 0.000 1.048 129 A CA -0.822 51.287 52.037 0.120 0.000 0.696 129 A CB 1.117 20.167 19.000 0.083 0.000 1.278 129 A HN 0.905 nan 8.150 nan 0.000 0.405 130 E N 1.736 122.053 120.200 0.196 0.000 2.452 130 E HA -0.023 4.327 4.350 -0.000 0.000 0.261 130 E C 0.472 177.181 176.600 0.181 0.000 0.987 130 E CA 0.139 56.634 56.400 0.160 0.000 0.926 130 E CB 1.178 30.923 29.700 0.075 0.000 0.934 130 E HN 0.638 nan 8.360 nan 0.000 0.452 131 K N 2.410 122.762 120.400 -0.079 0.000 2.035 131 K HA 0.020 4.340 4.320 -0.000 0.000 0.213 131 K C 0.472 176.886 176.600 -0.310 0.000 1.027 131 K CA 1.105 57.004 56.287 -0.646 0.000 0.950 131 K CB -0.267 31.452 32.500 -1.301 0.000 0.790 131 K HN 0.711 nan 8.250 nan 0.000 0.448 132 G N 0.986 109.627 108.800 -0.265 0.000 2.892 132 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.686 132 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.686 132 G C -0.270 174.547 174.900 -0.138 0.000 1.244 132 G CA 0.231 45.242 45.100 -0.148 0.000 0.947 132 G HN 0.654 nan 8.290 nan 0.000 0.584 133 N N 0.772 119.411 118.700 -0.101 0.000 2.083 133 N HA -0.041 4.699 4.740 -0.000 0.000 0.190 133 N C 1.344 176.826 175.510 -0.047 0.000 1.047 133 N CA 1.254 54.259 53.050 -0.075 0.000 0.845 133 N CB 0.133 38.585 38.487 -0.058 0.000 1.025 133 N HN 0.687 nan 8.380 nan 0.000 0.428 134 K N 0.000 120.378 120.400 -0.036 0.000 2.780 134 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 134 K CA 0.000 56.274 56.287 -0.021 0.000 0.838 134 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543