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 2vu5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEKTFLMVKP DGVQRAFIGE IVARFEKKGF QLVGAKLMQV TPEIAGQHYA DATA SEQUENCE EHEEKPFFGE LVDFITSGPV FAMVWQGEGV VDTARNMMGK TRPHEAAPGT DATA SEQUENCE IRGDFGVTVA KNIIHGSDSL ESAEREIGIF FKEEELVDYS KLMNEWIY 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 0.000 176.280 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.060 0.000 0.988 1 M CB 0.000 32.546 32.600 -0.091 0.000 1.302 2 E N 2.874 123.062 120.200 -0.020 0.000 2.442 2 E HA 0.162 4.509 4.350 -0.005 0.000 0.262 2 E C -1.350 175.234 176.600 -0.027 0.000 1.004 2 E CA 0.583 56.972 56.400 -0.018 0.000 0.928 2 E CB 0.783 30.476 29.700 -0.011 0.000 0.937 2 E HN 0.419 nan 8.360 nan 0.000 0.446 3 K N 2.224 122.607 120.400 -0.029 0.000 2.422 3 K HA 0.346 4.663 4.320 -0.005 0.000 0.251 3 K C -0.972 175.613 176.600 -0.025 0.000 0.933 3 K CA -0.764 55.505 56.287 -0.030 0.000 0.798 3 K CB 2.317 34.802 32.500 -0.025 0.000 1.238 3 K HN 0.397 nan 8.250 nan 0.000 0.428 4 T N 1.080 115.617 114.554 -0.030 0.000 2.916 4 T HA 0.513 4.860 4.350 -0.005 0.000 0.292 4 T C -1.655 173.080 174.700 0.057 0.000 1.055 4 T CA -0.627 61.465 62.100 -0.013 0.000 1.009 4 T CB 0.581 69.390 68.868 -0.099 0.000 1.118 4 T HN 0.387 nan 8.240 nan 0.000 0.497 5 F N 4.268 124.177 119.950 -0.069 0.000 2.410 5 F HA 0.730 5.255 4.527 -0.004 0.000 0.349 5 F C -1.293 174.450 175.800 -0.095 0.000 1.117 5 F CA -0.848 57.127 58.000 -0.042 0.000 1.104 5 F CB 0.482 39.502 39.000 0.033 0.000 1.122 5 F HN 0.372 nan 8.300 nan 0.000 0.483 6 L N 7.336 128.090 121.223 -0.782 0.000 2.381 6 L HA 0.582 4.919 4.340 -0.005 0.000 0.268 6 L C -0.862 175.519 176.870 -0.816 0.000 0.997 6 L CA -0.781 53.672 54.840 -0.646 0.000 0.818 6 L CB 2.182 43.994 42.059 -0.412 0.000 1.310 6 L HN 0.689 nan 8.230 nan 0.000 0.416 7 M N 3.074 122.384 119.600 -0.484 0.000 2.224 7 M HA 0.429 4.906 4.480 -0.005 0.000 0.281 7 M C -1.529 174.752 176.300 -0.032 0.000 1.025 7 M CA -0.674 54.448 55.300 -0.297 0.000 0.954 7 M CB 2.076 34.545 32.600 -0.219 0.000 1.639 7 M HN 0.266 nan 8.290 nan 0.000 0.461 8 V N 5.371 125.323 119.914 0.063 0.000 2.470 8 V HA 0.223 4.340 4.120 -0.005 0.000 0.276 8 V C 0.414 176.529 176.094 0.035 0.000 1.040 8 V CA -0.294 62.070 62.300 0.107 0.000 1.008 8 V CB 0.341 32.274 31.823 0.185 0.000 0.990 8 V HN 0.818 nan 8.190 nan 0.000 0.477 9 K N 5.547 125.946 120.400 -0.001 0.000 2.149 9 K HA 0.205 4.522 4.320 -0.005 0.000 0.245 9 K C -1.537 174.941 176.600 -0.203 0.000 1.024 9 K CA -1.321 54.848 56.287 -0.198 0.000 0.899 9 K CB 0.334 32.792 32.500 -0.070 0.000 1.038 9 K HN 0.295 nan 8.250 nan 0.000 0.496 10 P HA -0.220 nan 4.420 nan 0.000 0.218 10 P C 0.526 177.788 177.300 -0.063 0.000 1.148 10 P CA 1.359 64.352 63.100 -0.179 0.000 0.822 10 P CB 0.059 31.651 31.700 -0.179 0.000 0.784 11 D N -0.931 119.455 120.400 -0.024 0.000 2.144 11 D HA -0.106 4.531 4.640 -0.005 0.000 0.200 11 D C 2.155 178.490 176.300 0.059 0.000 0.978 11 D CA 1.677 55.698 54.000 0.035 0.000 0.833 11 D CB -1.477 39.373 40.800 0.083 0.000 0.961 11 D HN 0.149 nan 8.370 nan 0.000 0.470 12 G N 0.907 109.760 108.800 0.090 0.000 2.422 12 G HA2 -0.136 3.821 3.960 -0.005 0.000 0.218 12 G HA3 -0.136 3.821 3.960 -0.005 0.000 0.218 12 G C 1.920 176.847 174.900 0.045 0.000 1.140 12 G CA 1.071 46.270 45.100 0.164 0.000 0.775 12 G HN 0.295 nan 8.290 nan 0.000 0.545 13 V N 0.592 120.507 119.914 0.003 0.000 2.261 13 V HA -0.217 3.901 4.120 -0.005 0.000 0.246 13 V C 2.948 178.992 176.094 -0.082 0.000 1.047 13 V CA 1.893 64.172 62.300 -0.035 0.000 1.015 13 V CB -0.531 31.287 31.823 -0.008 0.000 0.642 13 V HN 0.299 nan 8.190 nan 0.000 0.446 14 Q N 0.021 119.778 119.800 -0.072 0.000 2.119 14 Q HA -0.106 4.231 4.340 -0.005 0.000 0.201 14 Q C 2.273 178.180 176.000 -0.155 0.000 0.972 14 Q CA 1.282 57.034 55.803 -0.086 0.000 0.847 14 Q CB -0.246 28.462 28.738 -0.049 0.000 0.903 14 Q HN 0.598 nan 8.270 nan 0.000 0.433 15 R N -0.206 120.162 120.500 -0.220 0.000 2.310 15 R HA 0.217 4.554 4.340 -0.005 0.000 0.202 15 R C 0.476 176.328 176.300 -0.747 0.000 0.933 15 R CA 0.507 56.339 56.100 -0.447 0.000 1.054 15 R CB 0.287 30.317 30.300 -0.451 0.000 0.985 15 R HN 0.182 nan 8.270 nan 0.000 0.489 16 A N 0.360 122.903 122.820 -0.463 0.000 2.876 16 A HA -0.190 4.127 4.320 -0.005 0.000 0.287 16 A C 0.269 177.602 177.584 -0.417 0.000 1.455 16 A CA 0.568 52.380 52.037 -0.375 0.000 0.744 16 A CB -2.373 16.438 19.000 -0.316 0.000 1.041 16 A HN 0.511 nan 8.150 nan 0.000 0.500 17 F N -1.199 118.637 119.950 -0.190 0.000 2.661 17 F HA 0.269 4.793 4.527 -0.005 0.000 0.306 17 F C 1.855 177.556 175.800 -0.165 0.000 1.094 17 F CA 0.187 58.035 58.000 -0.255 0.000 1.254 17 F CB 0.158 38.949 39.000 -0.349 0.000 1.040 17 F HN 0.437 nan 8.300 nan 0.000 0.562 18 I N 0.315 120.873 120.570 -0.020 0.000 2.127 18 I HA -0.245 3.922 4.170 -0.005 0.000 0.241 18 I C 2.786 178.863 176.117 -0.066 0.000 1.075 18 I CA 1.766 62.998 61.300 -0.113 0.000 1.334 18 I CB -0.884 36.895 38.000 -0.369 0.000 1.040 18 I HN 0.234 nan 8.210 nan 0.000 0.405 19 G N 0.105 108.867 108.800 -0.062 0.000 2.446 19 G HA2 -0.294 3.663 3.960 -0.005 0.000 0.217 19 G HA3 -0.294 3.663 3.960 -0.005 0.000 0.217 19 G C 1.542 176.480 174.900 0.064 0.000 1.168 19 G CA 0.908 46.005 45.100 -0.006 0.000 0.771 19 G HN 0.327 nan 8.290 nan 0.000 0.551 20 E N 0.032 120.274 120.200 0.071 0.000 2.077 20 E HA -0.045 4.302 4.350 -0.005 0.000 0.193 20 E C 2.477 179.166 176.600 0.149 0.000 0.989 20 E CA 0.726 57.191 56.400 0.107 0.000 0.800 20 E CB -0.192 29.559 29.700 0.085 0.000 0.746 20 E HN 0.538 nan 8.360 nan 0.000 0.452 21 I N -0.662 120.007 120.570 0.164 0.000 2.202 21 I HA -0.253 3.914 4.170 -0.005 0.000 0.242 21 I C 2.157 178.466 176.117 0.320 0.000 1.091 21 I CA 0.603 62.046 61.300 0.239 0.000 1.368 21 I CB -0.159 37.984 38.000 0.239 0.000 1.058 21 I HN 0.035 nan 8.210 nan 0.000 0.410 22 V N 1.028 121.131 119.914 0.314 0.000 2.287 22 V HA -0.350 3.767 4.120 -0.005 0.000 0.248 22 V C 2.724 179.029 176.094 0.352 0.000 1.053 22 V CA 2.120 64.691 62.300 0.452 0.000 1.027 22 V CB -0.991 31.072 31.823 0.399 0.000 0.646 22 V HN 0.522 nan 8.190 nan 0.000 0.447 23 A N -0.273 122.677 122.820 0.215 0.000 1.917 23 A HA -0.279 4.038 4.320 -0.005 0.000 0.219 23 A C 2.344 179.967 177.584 0.066 0.000 1.182 23 A CA 2.096 54.218 52.037 0.141 0.000 0.633 23 A CB -0.541 18.516 19.000 0.095 0.000 0.819 23 A HN 0.544 nan 8.150 nan 0.000 0.448 24 R N -1.796 118.709 120.500 0.009 0.000 2.081 24 R HA -0.115 4.222 4.340 -0.005 0.000 0.235 24 R C 1.867 177.966 176.300 -0.335 0.000 1.131 24 R CA 1.715 57.706 56.100 -0.183 0.000 0.960 24 R CB -0.490 29.637 30.300 -0.288 0.000 0.856 24 R HN 0.583 nan 8.270 nan 0.000 0.436 25 F N 1.063 120.867 119.950 -0.242 0.000 2.234 25 F HA -0.092 4.433 4.527 -0.004 0.000 0.299 25 F C 2.298 177.954 175.800 -0.240 0.000 1.087 25 F CA 1.129 58.837 58.000 -0.487 0.000 1.340 25 F CB -0.167 37.981 39.000 -1.420 0.000 1.031 25 F HN 0.044 nan 8.300 nan 0.000 0.500 26 E N 0.035 120.330 120.200 0.158 0.000 2.051 26 E HA -0.226 4.121 4.350 -0.005 0.000 0.192 26 E C 2.026 178.684 176.600 0.096 0.000 0.991 26 E CA 1.085 57.647 56.400 0.270 0.000 0.799 26 E CB -0.106 29.778 29.700 0.308 0.000 0.748 26 E HN 0.096 nan 8.360 nan 0.000 0.449 27 K N 1.174 121.581 120.400 0.011 0.000 2.148 27 K HA -0.149 4.168 4.320 -0.005 0.000 0.204 27 K C 1.854 178.382 176.600 -0.120 0.000 1.050 27 K CA 0.982 57.241 56.287 -0.046 0.000 0.942 27 K CB -0.003 32.459 32.500 -0.063 0.000 0.724 27 K HN -0.163 nan 8.250 nan 0.000 0.446 28 K N -0.964 119.322 120.400 -0.190 0.000 2.147 28 K HA -0.063 4.254 4.320 -0.005 0.000 0.205 28 K C 0.868 177.228 176.600 -0.400 0.000 1.049 28 K CA 1.656 57.749 56.287 -0.323 0.000 0.936 28 K CB -0.010 32.243 32.500 -0.411 0.000 0.722 28 K HN 0.252 nan 8.250 nan 0.000 0.446 29 G N -1.825 106.819 108.800 -0.259 0.000 2.175 29 G HA2 -0.166 3.791 3.960 -0.005 0.000 0.182 29 G HA3 -0.166 3.791 3.960 -0.005 0.000 0.182 29 G C -0.147 174.697 174.900 -0.093 0.000 1.003 29 G CA -0.171 44.810 45.100 -0.198 0.000 0.666 29 G HN 0.118 nan 8.290 nan 0.000 0.506 30 F N 1.065 121.122 119.950 0.179 0.000 2.403 30 F HA 0.609 5.133 4.527 -0.004 0.000 0.320 30 F C 0.911 177.015 175.800 0.506 0.000 1.176 30 F CA -0.413 57.783 58.000 0.326 0.000 1.206 30 F CB 0.897 40.088 39.000 0.319 0.000 1.235 30 F HN 0.139 nan 8.300 nan 0.000 0.565 31 Q N 1.970 122.181 119.800 0.684 0.000 2.322 31 Q HA 0.447 4.784 4.340 -0.005 0.000 0.265 31 Q C -1.486 174.623 176.000 0.181 0.000 0.985 31 Q CA -1.112 54.917 55.803 0.377 0.000 0.849 31 Q CB 1.519 30.334 28.738 0.129 0.000 1.274 31 Q HN 0.627 nan 8.270 nan 0.000 0.449 32 L N 5.934 127.083 121.223 -0.125 0.000 2.315 32 L HA 0.164 4.501 4.340 -0.005 0.000 0.283 32 L C 0.125 176.872 176.870 -0.206 0.000 1.089 32 L CA 0.415 54.850 54.840 -0.675 0.000 0.833 32 L CB 1.329 42.875 42.059 -0.855 0.000 1.170 32 L HN 0.701 nan 8.230 nan 0.000 0.442 33 V N 1.835 121.577 119.914 -0.287 0.000 3.556 33 V HA 0.710 4.827 4.120 -0.005 0.000 0.287 33 V C 0.499 176.459 176.094 -0.223 0.000 1.422 33 V CA 0.498 62.736 62.300 -0.104 0.000 1.038 33 V CB 0.012 31.791 31.823 -0.073 0.000 0.850 33 V HN 0.812 nan 8.190 nan 0.000 0.437 34 G N -0.470 108.092 108.800 -0.397 0.000 2.759 34 G HA2 0.822 4.779 3.960 -0.005 0.000 0.297 34 G HA3 0.822 4.779 3.960 -0.005 0.000 0.297 34 G C -1.255 173.436 174.900 -0.348 0.000 1.434 34 G CA -0.066 44.758 45.100 -0.461 0.000 0.980 34 G HN 1.201 nan 8.290 nan 0.000 0.531 35 A N 1.772 124.571 122.820 -0.035 0.000 2.532 35 A HA 0.876 5.194 4.320 -0.005 0.000 0.296 35 A C -0.776 176.788 177.584 -0.033 0.000 1.058 35 A CA -0.726 51.242 52.037 -0.115 0.000 0.729 35 A CB 1.534 20.439 19.000 -0.158 0.000 1.285 35 A HN 1.398 nan 8.150 nan 0.000 0.396 36 K N 1.615 121.876 120.400 -0.232 0.000 2.542 36 K HA 0.713 5.030 4.320 -0.005 0.000 0.259 36 K C -1.652 174.840 176.600 -0.181 0.000 0.932 36 K CA -0.853 55.353 56.287 -0.134 0.000 0.820 36 K CB 1.818 34.276 32.500 -0.069 0.000 1.345 36 K HN 0.565 nan 8.250 nan 0.000 0.432 37 L N 4.357 125.639 121.223 0.099 0.000 2.331 37 L HA 0.538 4.875 4.340 -0.005 0.000 0.278 37 L C -0.629 176.293 176.870 0.086 0.000 1.106 37 L CA 0.321 55.282 54.840 0.200 0.000 0.824 37 L CB 0.824 43.041 42.059 0.264 0.000 1.142 37 L HN 0.916 nan 8.230 nan 0.000 0.443 38 M N 2.632 122.282 119.600 0.083 0.000 2.682 38 M HA 0.490 4.968 4.480 -0.005 0.000 0.272 38 M C -1.495 174.856 176.300 0.085 0.000 1.232 38 M CA -0.962 54.377 55.300 0.064 0.000 0.849 38 M CB 1.722 34.350 32.600 0.046 0.000 1.695 38 M HN 0.443 nan 8.290 nan 0.000 0.481 39 Q N 1.442 121.285 119.800 0.071 0.000 2.257 39 Q HA 0.623 4.960 4.340 -0.005 0.000 0.255 39 Q C -1.604 174.456 176.000 0.099 0.000 0.920 39 Q CA -0.502 55.348 55.803 0.078 0.000 0.927 39 Q CB 1.927 30.695 28.738 0.050 0.000 1.229 39 Q HN 0.649 nan 8.270 nan 0.000 0.433 40 V N 4.432 124.431 119.914 0.143 0.000 2.508 40 V HA 0.320 4.437 4.120 -0.005 0.000 0.281 40 V C 0.405 176.539 176.094 0.068 0.000 1.041 40 V CA 0.125 62.514 62.300 0.149 0.000 1.016 40 V CB 0.627 32.605 31.823 0.258 0.000 0.984 40 V HN 1.010 nan 8.190 nan 0.000 0.478 41 T N 3.058 117.620 114.554 0.012 0.000 2.948 41 T HA 0.468 4.815 4.350 -0.005 0.000 0.285 41 T C -2.006 172.669 174.700 -0.041 0.000 1.019 41 T CA -2.139 59.952 62.100 -0.016 0.000 1.013 41 T CB 1.919 70.768 68.868 -0.032 0.000 1.117 41 T HN 0.346 nan 8.240 nan 0.000 0.533 42 P HA -0.030 nan 4.420 nan 0.000 0.216 42 P C 1.388 178.640 177.300 -0.080 0.000 1.150 42 P CA 0.943 63.999 63.100 -0.073 0.000 0.837 42 P CB 0.138 31.797 31.700 -0.069 0.000 0.786 43 E N -0.674 119.481 120.200 -0.074 0.000 2.051 43 E HA -0.164 4.183 4.350 -0.005 0.000 0.192 43 E C 1.968 178.505 176.600 -0.105 0.000 0.991 43 E CA 0.982 57.332 56.400 -0.083 0.000 0.799 43 E CB -0.519 29.137 29.700 -0.074 0.000 0.748 43 E HN 0.227 nan 8.360 nan 0.000 0.449 44 I N 0.828 121.325 120.570 -0.123 0.000 2.142 44 I HA -0.275 3.893 4.170 -0.005 0.000 0.240 44 I C 2.493 178.526 176.117 -0.139 0.000 1.078 44 I CA 1.145 62.335 61.300 -0.182 0.000 1.343 44 I CB -0.240 37.600 38.000 -0.266 0.000 1.046 44 I HN 0.081 nan 8.210 nan 0.000 0.405 45 A N 0.550 123.313 122.820 -0.095 0.000 1.972 45 A HA -0.110 4.207 4.320 -0.005 0.000 0.219 45 A C 2.388 179.948 177.584 -0.039 0.000 1.169 45 A CA 1.805 53.808 52.037 -0.058 0.000 0.635 45 A CB -1.361 17.593 19.000 -0.077 0.000 0.810 45 A HN 0.488 nan 8.150 nan 0.000 0.446 46 G N -1.019 107.738 108.800 -0.072 0.000 2.421 46 G HA2 -0.154 3.804 3.960 -0.005 0.000 0.217 46 G HA3 -0.154 3.804 3.960 -0.005 0.000 0.217 46 G C 1.482 176.327 174.900 -0.091 0.000 1.143 46 G CA 0.807 45.873 45.100 -0.057 0.000 0.784 46 G HN 0.631 nan 8.290 nan 0.000 0.541 47 Q N -0.422 119.296 119.800 -0.137 0.000 2.118 47 Q HA -0.183 4.154 4.340 -0.005 0.000 0.211 47 Q C 1.308 177.015 176.000 -0.488 0.000 0.998 47 Q CA 1.560 57.215 55.803 -0.246 0.000 0.872 47 Q CB -0.171 28.486 28.738 -0.134 0.000 0.925 47 Q HN 0.590 nan 8.270 nan 0.000 0.414 48 H N -2.295 116.560 119.070 -0.358 0.000 2.649 48 H HA 0.042 4.596 4.556 -0.004 0.000 0.258 48 H C 0.439 175.552 175.328 -0.359 0.000 1.165 48 H CA -0.206 55.496 56.048 -0.577 0.000 1.006 48 H CB 0.486 29.402 29.762 -1.410 0.000 1.743 48 H HN 0.294 nan 8.280 nan 0.000 0.609 49 Y N 2.102 122.320 120.300 -0.136 0.000 2.333 49 Y HA -0.121 4.426 4.550 -0.006 0.000 0.290 49 Y C 2.332 178.311 175.900 0.133 0.000 1.144 49 Y CA 1.268 59.371 58.100 0.006 0.000 1.228 49 Y CB -0.008 38.422 38.460 -0.049 0.000 0.985 49 Y HN 0.211 nan 8.280 nan 0.000 0.542 50 A N 0.118 122.905 122.820 -0.054 0.000 2.076 50 A HA -0.183 4.134 4.320 -0.005 0.000 0.220 50 A C 1.780 179.298 177.584 -0.111 0.000 1.160 50 A CA 1.791 53.779 52.037 -0.081 0.000 0.653 50 A CB -0.552 18.417 19.000 -0.051 0.000 0.801 50 A HN 0.645 nan 8.150 nan 0.000 0.455 51 E N -0.657 119.504 120.200 -0.064 0.000 2.444 51 E HA -0.022 4.325 4.350 -0.005 0.000 0.191 51 E C 1.306 177.936 176.600 0.050 0.000 1.041 51 E CA 0.200 56.604 56.400 0.007 0.000 0.883 51 E CB -0.094 29.671 29.700 0.109 0.000 1.024 51 E HN 0.926 nan 8.360 nan 0.000 0.470 52 H N 0.357 119.369 119.070 -0.097 0.000 2.457 52 H HA -0.019 4.534 4.556 -0.005 0.000 0.294 52 H C 1.107 176.416 175.328 -0.031 0.000 1.064 52 H CA 1.028 57.042 56.048 -0.057 0.000 1.330 52 H CB 0.185 29.776 29.762 -0.283 0.000 1.395 52 H HN 0.240 nan 8.280 nan 0.000 0.541 53 E N 0.860 120.677 120.200 -0.638 0.000 2.031 53 E HA -0.157 4.191 4.350 -0.005 0.000 0.193 53 E C 1.984 178.511 176.600 -0.122 0.000 0.994 53 E CA 1.423 57.598 56.400 -0.375 0.000 0.800 53 E CB 0.120 29.599 29.700 -0.368 0.000 0.752 53 E HN 0.485 nan 8.360 nan 0.000 0.447 54 E N 0.444 120.600 120.200 -0.073 0.000 2.216 54 E HA 0.005 4.353 4.350 -0.005 0.000 0.192 54 E C 0.028 176.660 176.600 0.054 0.000 0.988 54 E CA 0.862 57.264 56.400 0.003 0.000 0.834 54 E CB 0.248 29.957 29.700 0.016 0.000 0.772 54 E HN -0.004 nan 8.360 nan 0.000 0.479 55 K N 0.355 120.815 120.400 0.100 0.000 2.664 55 K HA 0.246 4.563 4.320 -0.005 0.000 0.234 55 K C -2.421 174.257 176.600 0.131 0.000 0.980 55 K CA -1.697 54.663 56.287 0.122 0.000 0.996 55 K CB 1.910 34.513 32.500 0.170 0.000 1.190 55 K HN -0.159 nan 8.250 nan 0.000 0.479 56 P HA -0.112 nan 4.420 nan 0.000 0.225 56 P C 1.154 178.527 177.300 0.121 0.000 1.148 56 P CA 0.445 63.622 63.100 0.129 0.000 0.779 56 P CB 0.033 31.801 31.700 0.113 0.000 0.780 57 F N -0.014 119.876 119.950 -0.100 0.000 2.126 57 F HA -0.157 4.367 4.527 -0.005 0.000 0.299 57 F C 1.809 177.512 175.800 -0.162 0.000 1.096 57 F CA 1.378 59.252 58.000 -0.210 0.000 1.255 57 F CB -1.085 37.676 39.000 -0.399 0.000 0.997 57 F HN -0.171 nan 8.300 nan 0.000 0.479 58 F N 0.003 119.922 119.950 -0.052 0.000 2.408 58 F HA -0.060 4.465 4.527 -0.003 0.000 0.300 58 F C 2.506 178.302 175.800 -0.008 0.000 1.090 58 F CA 0.514 58.458 58.000 -0.094 0.000 1.427 58 F CB -0.858 38.181 39.000 0.065 0.000 1.070 58 F HN 0.111 nan 8.300 nan 0.000 0.549 59 G N -0.323 108.571 108.800 0.157 0.000 2.395 59 G HA2 -0.141 3.816 3.960 -0.005 0.000 0.214 59 G HA3 -0.141 3.816 3.960 -0.005 0.000 0.214 59 G C 1.436 176.284 174.900 -0.086 0.000 1.177 59 G CA 0.219 45.390 45.100 0.120 0.000 0.794 59 G HN 0.274 nan 8.290 nan 0.000 0.532 60 E N 0.050 120.114 120.200 -0.228 0.000 2.110 60 E HA -0.045 4.302 4.350 -0.005 0.000 0.193 60 E C 2.557 178.597 176.600 -0.933 0.000 0.988 60 E CA 0.313 56.397 56.400 -0.527 0.000 0.804 60 E CB -0.170 29.256 29.700 -0.457 0.000 0.745 60 E HN 0.353 nan 8.360 nan 0.000 0.458 61 L N 0.418 121.223 121.223 -0.697 0.000 2.043 61 L HA -0.247 4.090 4.340 -0.005 0.000 0.212 61 L C 2.467 179.168 176.870 -0.282 0.000 1.075 61 L CA 0.963 55.523 54.840 -0.467 0.000 0.752 61 L CB -0.499 41.404 42.059 -0.259 0.000 0.891 61 L HN 0.096 nan 8.230 nan 0.000 0.432 62 V N -0.468 119.304 119.914 -0.236 0.000 2.287 62 V HA -0.327 3.790 4.120 -0.005 0.000 0.248 62 V C 2.255 178.249 176.094 -0.166 0.000 1.053 62 V CA 2.057 64.238 62.300 -0.198 0.000 1.027 62 V CB -0.513 31.143 31.823 -0.278 0.000 0.646 62 V HN 0.475 nan 8.190 nan 0.000 0.447 63 D N -0.412 119.853 120.400 -0.225 0.000 2.221 63 D HA -0.153 4.484 4.640 -0.005 0.000 0.204 63 D C 1.846 178.189 176.300 0.072 0.000 0.982 63 D CA 1.147 55.078 54.000 -0.115 0.000 0.857 63 D CB -0.093 40.622 40.800 -0.141 0.000 0.934 63 D HN 0.422 nan 8.370 nan 0.000 0.475 64 F N 0.609 120.567 119.950 0.013 0.000 2.407 64 F HA 0.080 4.603 4.527 -0.005 0.000 0.299 64 F C 2.303 178.119 175.800 0.027 0.000 1.097 64 F CA -0.211 57.811 58.000 0.036 0.000 1.422 64 F CB -0.882 38.157 39.000 0.064 0.000 1.067 64 F HN -0.002 nan 8.300 nan 0.000 0.539 65 I N 0.081 120.749 120.570 0.164 0.000 2.194 65 I HA -0.333 3.834 4.170 -0.005 0.000 0.246 65 I C 2.150 178.311 176.117 0.074 0.000 1.093 65 I CA 2.166 63.517 61.300 0.085 0.000 1.355 65 I CB -0.783 37.225 38.000 0.012 0.000 1.046 65 I HN 0.191 nan 8.210 nan 0.000 0.413 66 T N -3.830 110.767 114.554 0.072 0.000 3.105 66 T HA 0.124 4.472 4.350 -0.005 0.000 0.253 66 T C 1.324 176.067 174.700 0.071 0.000 1.047 66 T CA 0.353 62.486 62.100 0.054 0.000 0.944 66 T CB 0.013 68.899 68.868 0.029 0.000 1.016 66 T HN 0.364 nan 8.240 nan 0.000 0.544 67 S N 0.057 115.825 115.700 0.112 0.000 2.539 67 S HA 0.608 5.075 4.470 -0.005 0.000 0.221 67 S C 1.005 175.643 174.600 0.063 0.000 0.987 67 S CA 0.063 58.325 58.200 0.103 0.000 0.929 67 S CB 0.009 63.306 63.200 0.161 0.000 0.832 67 S HN 1.289 nan 8.310 nan 0.000 0.492 68 G N 1.597 110.429 108.800 0.053 0.000 2.375 68 G HA2 0.208 4.165 3.960 -0.005 0.000 0.663 68 G HA3 0.208 4.165 3.960 -0.005 0.000 0.663 68 G C -3.559 171.349 174.900 0.013 0.000 1.391 68 G CA -0.692 44.421 45.100 0.023 0.000 0.949 68 G HN 0.181 nan 8.290 nan 0.000 0.646 69 P HA 0.545 nan 4.420 nan 0.000 0.274 69 P C 0.316 177.620 177.300 0.007 0.000 1.246 69 P CA -0.163 62.957 63.100 0.033 0.000 0.795 69 P CB 1.410 33.141 31.700 0.052 0.000 1.006 70 V N -2.127 117.811 119.914 0.040 0.000 3.019 70 V HA 0.637 4.754 4.120 -0.005 0.000 0.317 70 V C -0.938 175.240 176.094 0.141 0.000 1.094 70 V CA -1.075 61.245 62.300 0.034 0.000 1.000 70 V CB 1.848 33.675 31.823 0.007 0.000 1.060 70 V HN 0.418 nan 8.190 nan 0.000 0.443 71 F N 2.358 122.301 119.950 -0.011 0.000 2.403 71 F HA 0.838 5.363 4.527 -0.004 0.000 0.355 71 F C 0.300 176.095 175.800 -0.008 0.000 1.119 71 F CA -0.377 57.631 58.000 0.014 0.000 1.007 71 F CB 0.746 39.761 39.000 0.024 0.000 1.194 71 F HN 0.964 nan 8.300 nan 0.000 0.443 72 A N 7.780 130.363 122.820 -0.394 0.000 2.305 72 A HA 0.859 5.176 4.320 -0.005 0.000 0.322 72 A C -0.825 176.609 177.584 -0.251 0.000 1.187 72 A CA -0.552 51.324 52.037 -0.268 0.000 0.825 72 A CB 0.811 19.798 19.000 -0.021 0.000 1.164 72 A HN 0.861 nan 8.150 nan 0.000 0.498 73 M N 1.709 121.167 119.600 -0.237 0.000 2.531 73 M HA 0.458 4.935 4.480 -0.005 0.000 0.286 73 M C -1.428 174.710 176.300 -0.269 0.000 1.232 73 M CA -0.642 54.504 55.300 -0.256 0.000 0.877 73 M CB 2.627 35.131 32.600 -0.161 0.000 1.726 73 M HN 0.302 nan 8.290 nan 0.000 0.463 74 V N 1.203 120.842 119.914 -0.460 0.000 2.444 74 V HA 0.482 4.599 4.120 -0.005 0.000 0.294 74 V C -1.562 174.293 176.094 -0.399 0.000 1.022 74 V CA -0.479 61.615 62.300 -0.344 0.000 0.850 74 V CB 1.355 32.901 31.823 -0.461 0.000 0.992 74 V HN 0.786 nan 8.190 nan 0.000 0.426 75 W N 2.576 123.750 121.300 -0.210 0.000 2.627 75 W HA 0.715 5.372 4.660 -0.004 0.000 0.339 75 W C 0.037 176.463 176.519 -0.154 0.000 1.058 75 W CA -0.395 56.851 57.345 -0.165 0.000 1.223 75 W CB 1.512 30.826 29.460 -0.243 0.000 1.389 75 W HN 0.482 nan 8.180 nan 0.000 0.541 76 Q N 1.843 121.747 119.800 0.173 0.000 2.353 76 Q HA 0.746 5.083 4.340 -0.005 0.000 0.268 76 Q C -0.313 175.813 176.000 0.211 0.000 1.045 76 Q CA -0.488 55.369 55.803 0.091 0.000 0.811 76 Q CB 2.057 30.811 28.738 0.027 0.000 1.305 76 Q HN 0.743 nan 8.270 nan 0.000 0.447 77 G N 1.887 110.777 108.800 0.151 0.000 2.313 77 G HA2 0.035 3.992 3.960 -0.005 0.000 0.296 77 G HA3 0.035 3.992 3.960 -0.005 0.000 0.296 77 G C -1.787 173.284 174.900 0.286 0.000 1.356 77 G CA -0.917 44.415 45.100 0.387 0.000 0.833 77 G HN 0.636 nan 8.290 nan 0.000 0.552 78 E N 0.007 120.475 120.200 0.447 0.000 2.366 78 E HA 0.413 4.760 4.350 -0.005 0.000 0.266 78 E C 1.304 178.076 176.600 0.287 0.000 1.015 78 E CA 0.833 57.416 56.400 0.305 0.000 0.906 78 E CB 0.141 30.073 29.700 0.385 0.000 0.979 78 E HN 2.065 nan 8.360 nan 0.000 0.443 79 G N 3.418 112.302 108.800 0.140 0.000 2.258 79 G HA2 -0.316 3.641 3.960 -0.005 0.000 0.274 79 G HA3 -0.316 3.641 3.960 -0.005 0.000 0.274 79 G C 0.744 175.662 174.900 0.030 0.000 1.021 79 G CA 0.413 45.569 45.100 0.092 0.000 0.798 79 G HN 0.567 nan 8.290 nan 0.000 0.507 80 V N -0.546 119.303 119.914 -0.108 0.000 2.490 80 V HA -0.172 3.945 4.120 -0.005 0.000 0.250 80 V C 2.763 178.695 176.094 -0.270 0.000 1.061 80 V CA 2.644 64.663 62.300 -0.468 0.000 1.064 80 V CB -0.097 31.288 31.823 -0.730 0.000 0.670 80 V HN 0.416 nan 8.190 nan 0.000 0.461 81 V N 0.216 120.044 119.914 -0.143 0.000 2.261 81 V HA -0.232 3.885 4.120 -0.005 0.000 0.246 81 V C 2.352 178.399 176.094 -0.078 0.000 1.047 81 V CA 2.550 64.787 62.300 -0.104 0.000 1.015 81 V CB -0.754 31.031 31.823 -0.063 0.000 0.642 81 V HN 0.558 nan 8.190 nan 0.000 0.446 82 D N -0.472 119.902 120.400 -0.043 0.000 2.149 82 D HA -0.093 4.544 4.640 -0.005 0.000 0.201 82 D C 2.315 178.613 176.300 -0.004 0.000 0.972 82 D CA 1.530 55.517 54.000 -0.022 0.000 0.835 82 D CB -0.289 40.508 40.800 -0.005 0.000 0.966 82 D HN 0.383 nan 8.370 nan 0.000 0.476 83 T N 0.415 114.983 114.554 0.024 0.000 2.777 83 T HA -0.089 4.258 4.350 -0.005 0.000 0.266 83 T C 1.968 176.718 174.700 0.083 0.000 1.040 83 T CA 1.338 63.490 62.100 0.087 0.000 1.141 83 T CB -0.185 68.832 68.868 0.247 0.000 0.868 83 T HN 0.166 nan 8.240 nan 0.000 0.444 84 A N 1.859 124.708 122.820 0.048 0.000 1.969 84 A HA -0.092 4.225 4.320 -0.005 0.000 0.218 84 A C 2.385 180.001 177.584 0.054 0.000 1.169 84 A CA 1.036 53.155 52.037 0.136 0.000 0.635 84 A CB -0.374 18.611 19.000 -0.025 0.000 0.810 84 A HN 0.350 nan 8.150 nan 0.000 0.445 85 R N -0.196 120.292 120.500 -0.020 0.000 2.081 85 R HA -0.096 4.241 4.340 -0.005 0.000 0.235 85 R C 1.918 178.199 176.300 -0.031 0.000 1.131 85 R CA 1.269 57.343 56.100 -0.043 0.000 0.960 85 R CB -0.642 29.624 30.300 -0.057 0.000 0.856 85 R HN 0.620 nan 8.270 nan 0.000 0.436 86 N N 0.731 119.418 118.700 -0.022 0.000 2.069 86 N HA -0.158 4.579 4.740 -0.005 0.000 0.191 86 N C 1.873 177.349 175.510 -0.057 0.000 1.031 86 N CA 1.553 54.582 53.050 -0.035 0.000 0.852 86 N CB -0.061 38.412 38.487 -0.023 0.000 1.018 86 N HN 0.204 nan 8.380 nan 0.000 0.423 87 M N 0.113 119.679 119.600 -0.057 0.000 2.229 87 M HA -0.082 4.395 4.480 -0.005 0.000 0.264 87 M C 2.132 178.371 176.300 -0.102 0.000 1.063 87 M CA 1.224 56.445 55.300 -0.131 0.000 1.114 87 M CB -0.089 32.352 32.600 -0.266 0.000 1.387 87 M HN 0.160 nan 8.290 nan 0.000 0.420 88 M N -0.205 119.381 119.600 -0.023 0.000 2.200 88 M HA 0.066 4.543 4.480 -0.005 0.000 0.265 88 M C 1.080 177.347 176.300 -0.055 0.000 1.066 88 M CA 0.981 56.272 55.300 -0.016 0.000 1.127 88 M CB -0.390 32.210 32.600 -0.001 0.000 1.379 88 M HN 0.460 nan 8.290 nan 0.000 0.420 89 G N 0.997 109.758 108.800 -0.064 0.000 2.756 89 G HA2 -0.154 3.803 3.960 -0.005 0.000 0.678 89 G HA3 -0.154 3.803 3.960 -0.005 0.000 0.678 89 G C -0.880 173.984 174.900 -0.060 0.000 1.349 89 G CA -1.042 44.014 45.100 -0.073 0.000 0.847 89 G HN 0.175 nan 8.290 nan 0.000 0.548 90 K N 0.086 120.444 120.400 -0.069 0.000 2.518 90 K HA 0.169 4.486 4.320 -0.005 0.000 0.276 90 K C 2.052 178.626 176.600 -0.043 0.000 0.974 90 K CA 0.711 56.960 56.287 -0.063 0.000 0.986 90 K CB -0.020 32.422 32.500 -0.097 0.000 0.901 90 K HN 0.630 nan 8.250 nan 0.000 0.497 91 T N 2.548 117.090 114.554 -0.021 0.000 2.720 91 T HA -0.168 4.180 4.350 -0.005 0.000 0.268 91 T C 0.580 175.296 174.700 0.027 0.000 1.037 91 T CA 1.362 63.470 62.100 0.014 0.000 1.144 91 T CB 0.001 68.888 68.868 0.031 0.000 0.864 91 T HN 0.392 nan 8.240 nan 0.000 0.444 92 R N 1.753 122.257 120.500 0.007 0.000 2.242 92 R HA 0.169 4.506 4.340 -0.005 0.000 0.334 92 R C -2.033 174.251 176.300 -0.027 0.000 1.071 92 R CA -1.639 54.478 56.100 0.028 0.000 0.922 92 R CB 0.584 30.924 30.300 0.065 0.000 1.023 92 R HN 0.181 nan 8.270 nan 0.000 0.458 93 P HA -0.209 nan 4.420 nan 0.000 0.220 93 P C 1.000 178.301 177.300 0.001 0.000 1.148 93 P CA 1.116 64.221 63.100 0.008 0.000 0.803 93 P CB -0.079 31.651 31.700 0.050 0.000 0.782 94 H N 0.360 119.438 119.070 0.013 0.000 2.457 94 H HA -0.056 4.498 4.556 -0.005 0.000 0.297 94 H C 1.050 176.377 175.328 -0.001 0.000 1.092 94 H CA 1.356 57.409 56.048 0.007 0.000 1.309 94 H CB -0.316 29.454 29.762 0.013 0.000 1.382 94 H HN 0.198 nan 8.280 nan 0.000 0.535 95 E N 0.657 120.374 120.200 -0.805 0.000 2.447 95 E HA 0.272 4.619 4.350 -0.005 0.000 0.195 95 E C 0.598 177.047 176.600 -0.252 0.000 1.028 95 E CA 0.090 56.125 56.400 -0.608 0.000 0.876 95 E CB 0.498 29.855 29.700 -0.572 0.000 0.885 95 E HN 0.489 nan 8.360 nan 0.000 0.500 96 A N 1.496 124.209 122.820 -0.180 0.000 2.401 96 A HA 0.521 4.838 4.320 -0.005 0.000 0.259 96 A C 0.228 177.748 177.584 -0.107 0.000 1.103 96 A CA -0.172 51.792 52.037 -0.121 0.000 0.789 96 A CB 0.359 19.300 19.000 -0.099 0.000 1.035 96 A HN 0.199 nan 8.150 nan 0.000 0.491 97 A N 4.003 126.762 122.820 -0.102 0.000 2.425 97 A HA 0.577 4.894 4.320 -0.005 0.000 0.249 97 A C -2.358 175.157 177.584 -0.114 0.000 1.084 97 A CA -1.266 50.714 52.037 -0.095 0.000 0.781 97 A CB -0.489 18.458 19.000 -0.087 0.000 1.019 97 A HN 0.626 nan 8.150 nan 0.000 0.490 98 P HA 0.307 nan 4.420 nan 0.000 0.268 98 P C 1.071 178.285 177.300 -0.144 0.000 1.205 98 P CA 1.606 64.629 63.100 -0.128 0.000 0.771 98 P CB 0.795 32.438 31.700 -0.095 0.000 0.858 99 G N 1.022 109.708 108.800 -0.190 0.000 2.279 99 G HA2 -0.212 3.746 3.960 -0.005 0.000 0.223 99 G HA3 -0.212 3.746 3.960 -0.005 0.000 0.223 99 G C 0.397 175.163 174.900 -0.225 0.000 1.015 99 G CA 0.304 45.289 45.100 -0.192 0.000 0.621 99 G HN 0.836 nan 8.290 nan 0.000 0.506 100 T N -0.823 113.599 114.554 -0.220 0.000 2.847 100 T HA 0.723 5.070 4.350 -0.005 0.000 0.279 100 T C 1.711 176.235 174.700 -0.293 0.000 0.984 100 T CA -0.084 61.886 62.100 -0.216 0.000 0.988 100 T CB 1.638 70.413 68.868 -0.155 0.000 1.040 100 T HN 0.226 nan 8.240 nan 0.000 0.528 101 I N 0.476 120.907 120.570 -0.231 0.000 2.163 101 I HA -0.105 4.062 4.170 -0.005 0.000 0.240 101 I C 3.076 179.067 176.117 -0.211 0.000 1.081 101 I CA 1.141 62.301 61.300 -0.234 0.000 1.353 101 I CB -0.298 37.694 38.000 -0.013 0.000 1.054 101 I HN 0.653 nan 8.210 nan 0.000 0.407 102 R N 0.660 121.096 120.500 -0.108 0.000 2.092 102 R HA -0.075 4.262 4.340 -0.005 0.000 0.231 102 R C 2.401 178.637 176.300 -0.106 0.000 1.119 102 R CA 1.324 57.388 56.100 -0.061 0.000 0.970 102 R CB -0.732 29.555 30.300 -0.022 0.000 0.864 102 R HN 0.453 nan 8.270 nan 0.000 0.440 103 G N 1.370 110.076 108.800 -0.157 0.000 2.418 103 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.217 103 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.217 103 G C 0.844 175.617 174.900 -0.212 0.000 1.158 103 G CA 0.967 45.971 45.100 -0.160 0.000 0.771 103 G HN 0.219 nan 8.290 nan 0.000 0.545 104 D N -0.575 119.583 120.400 -0.402 0.000 2.271 104 D HA 0.083 4.720 4.640 -0.005 0.000 0.206 104 D C 1.436 177.492 176.300 -0.407 0.000 0.967 104 D CA 0.497 54.167 54.000 -0.549 0.000 0.867 104 D CB 0.052 40.232 40.800 -1.034 0.000 0.960 104 D HN 0.377 nan 8.370 nan 0.000 0.509 105 F N -0.215 119.628 119.950 -0.178 0.000 2.789 105 F HA 0.360 4.884 4.527 -0.005 0.000 0.320 105 F C 1.358 177.113 175.800 -0.075 0.000 1.079 105 F CA -0.510 57.339 58.000 -0.251 0.000 1.205 105 F CB 0.167 38.741 39.000 -0.710 0.000 1.046 105 F HN -0.245 nan 8.300 nan 0.000 0.586 106 G N -0.175 108.692 108.800 0.112 0.000 2.432 106 G HA2 0.535 4.492 3.960 -0.005 0.000 0.331 106 G HA3 0.535 4.492 3.960 -0.005 0.000 0.331 106 G C 0.075 175.033 174.900 0.095 0.000 1.170 106 G CA -0.264 44.907 45.100 0.117 0.000 0.943 106 G HN -0.113 nan 8.290 nan 0.000 0.483 107 V N 0.125 120.102 119.914 0.106 0.000 2.854 107 V HA 0.215 4.332 4.120 -0.005 0.000 0.236 107 V C 1.491 177.644 176.094 0.099 0.000 1.157 107 V CA 1.526 63.883 62.300 0.095 0.000 1.187 107 V CB 0.281 32.157 31.823 0.089 0.000 0.949 107 V HN 0.906 nan 8.190 nan 0.000 0.488 108 T N -2.935 111.680 114.554 0.101 0.000 2.940 108 T HA 0.484 4.831 4.350 -0.005 0.000 0.288 108 T C 0.698 175.463 174.700 0.109 0.000 1.033 108 T CA 0.140 62.300 62.100 0.100 0.000 1.033 108 T CB 2.112 71.033 68.868 0.089 0.000 1.079 108 T HN -0.137 nan 8.240 nan 0.000 0.496 109 V N 1.519 121.499 119.914 0.110 0.000 2.626 109 V HA 0.032 4.149 4.120 -0.005 0.000 0.252 109 V C 2.711 178.879 176.094 0.123 0.000 1.067 109 V CA 2.363 64.730 62.300 0.112 0.000 1.081 109 V CB -1.262 30.626 31.823 0.108 0.000 0.686 109 V HN 1.077 nan 8.190 nan 0.000 0.468 110 A N -0.384 122.506 122.820 0.116 0.000 1.908 110 A HA -0.106 4.211 4.320 -0.005 0.000 0.218 110 A C 1.425 179.103 177.584 0.156 0.000 1.181 110 A CA 1.486 53.600 52.037 0.127 0.000 0.627 110 A CB -0.172 18.891 19.000 0.105 0.000 0.818 110 A HN 0.464 nan 8.150 nan 0.000 0.445 111 K N 1.032 121.517 120.400 0.142 0.000 2.682 111 K HA 0.153 4.470 4.320 -0.005 0.000 0.189 111 K C -0.713 175.975 176.600 0.147 0.000 1.062 111 K CA -0.269 56.107 56.287 0.148 0.000 0.997 111 K CB 0.289 32.865 32.500 0.126 0.000 1.405 111 K HN 0.603 nan 8.250 nan 0.000 0.588 112 N N 2.628 121.422 118.700 0.157 0.000 2.328 112 N HA 0.040 4.777 4.740 -0.005 0.000 0.247 112 N C 0.740 176.333 175.510 0.138 0.000 1.165 112 N CA -0.396 52.736 53.050 0.137 0.000 0.873 112 N CB -0.005 38.556 38.487 0.124 0.000 1.125 112 N HN 0.260 nan 8.380 nan 0.000 0.513 113 I N -1.420 119.240 120.570 0.151 0.000 4.351 113 I HA -0.308 3.859 4.170 -0.005 0.000 0.070 113 I C 0.228 176.425 176.117 0.132 0.000 0.576 113 I CA 0.981 62.370 61.300 0.149 0.000 1.120 113 I CB -1.346 36.739 38.000 0.142 0.000 0.998 113 I HN 0.419 nan 8.210 nan 0.000 0.169 114 I N -0.253 120.395 120.570 0.131 0.000 2.752 114 I HA 0.478 4.645 4.170 -0.005 0.000 0.295 114 I C -0.582 175.611 176.117 0.127 0.000 1.219 114 I CA -0.586 60.780 61.300 0.109 0.000 1.030 114 I CB 2.276 40.325 38.000 0.082 0.000 1.259 114 I HN 0.290 nan 8.210 nan 0.000 0.423 115 H N 5.017 124.079 119.070 -0.014 0.000 2.524 115 H HA 0.844 5.397 4.556 -0.005 0.000 0.353 115 H C -0.787 174.414 175.328 -0.213 0.000 1.136 115 H CA -0.240 55.744 56.048 -0.108 0.000 1.193 115 H CB 1.994 31.663 29.762 -0.156 0.000 1.558 115 H HN 0.702 nan 8.280 nan 0.000 0.515 116 G N 1.890 110.148 108.800 -0.904 0.000 2.612 116 G HA2 0.380 4.337 3.960 -0.005 0.000 0.298 116 G HA3 0.380 4.337 3.960 -0.005 0.000 0.298 116 G C -1.046 173.312 174.900 -0.903 0.000 1.336 116 G CA -0.927 43.697 45.100 -0.793 0.000 0.953 116 G HN 0.710 nan 8.290 nan 0.000 0.482 117 S N 0.447 115.875 115.700 -0.453 0.000 2.558 117 S HA 0.051 4.518 4.470 -0.005 0.000 0.293 117 S C 1.149 175.640 174.600 -0.182 0.000 1.292 117 S CA 0.495 58.571 58.200 -0.206 0.000 1.063 117 S CB 1.038 64.224 63.200 -0.025 0.000 0.831 117 S HN 0.805 nan 8.310 nan 0.000 0.499 118 D N 0.334 120.663 120.400 -0.117 0.000 2.348 118 D HA 0.024 4.661 4.640 -0.005 0.000 0.211 118 D C 0.589 176.863 176.300 -0.043 0.000 0.998 118 D CA 0.297 54.251 54.000 -0.078 0.000 0.873 118 D CB -0.014 40.757 40.800 -0.048 0.000 0.925 118 D HN 0.452 nan 8.370 nan 0.000 0.524 119 S N -1.721 113.961 115.700 -0.029 0.000 2.643 119 S HA 0.367 4.834 4.470 -0.005 0.000 0.270 119 S C 0.626 175.223 174.600 -0.005 0.000 1.166 119 S CA -0.873 57.320 58.200 -0.013 0.000 0.815 119 S CB 0.601 63.802 63.200 0.001 0.000 1.139 119 S HN -0.032 nan 8.310 nan 0.000 0.472 120 L N 0.834 122.057 121.223 -0.000 0.000 2.083 120 L HA -0.049 4.288 4.340 -0.005 0.000 0.209 120 L C 2.829 179.710 176.870 0.018 0.000 1.083 120 L CA 2.145 56.988 54.840 0.005 0.000 0.752 120 L CB -0.629 41.433 42.059 0.004 0.000 0.899 120 L HN 0.997 nan 8.230 nan 0.000 0.433 121 E N 0.486 120.699 120.200 0.021 0.000 2.047 121 E HA -0.221 4.126 4.350 -0.005 0.000 0.191 121 E C 2.152 178.778 176.600 0.044 0.000 0.987 121 E CA 1.814 58.233 56.400 0.032 0.000 0.799 121 E CB -0.308 29.411 29.700 0.032 0.000 0.752 121 E HN 0.399 nan 8.360 nan 0.000 0.449 122 S N 0.291 116.017 115.700 0.044 0.000 2.406 122 S HA 0.046 4.513 4.470 -0.005 0.000 0.228 122 S C 2.257 176.898 174.600 0.069 0.000 1.020 122 S CA 0.714 58.951 58.200 0.061 0.000 0.965 122 S CB -0.495 62.736 63.200 0.051 0.000 0.798 122 S HN 0.475 nan 8.310 nan 0.000 0.488 123 A N 2.356 125.209 122.820 0.054 0.000 1.883 123 A HA -0.140 4.177 4.320 -0.005 0.000 0.217 123 A C 2.302 179.930 177.584 0.074 0.000 1.186 123 A CA 1.699 53.782 52.037 0.075 0.000 0.624 123 A CB -0.772 18.255 19.000 0.045 0.000 0.822 123 A HN 0.514 nan 8.150 nan 0.000 0.444 124 E N -0.595 119.637 120.200 0.053 0.000 2.085 124 E HA -0.223 4.124 4.350 -0.005 0.000 0.194 124 E C 2.224 178.857 176.600 0.056 0.000 0.994 124 E CA 1.432 57.861 56.400 0.050 0.000 0.801 124 E CB -0.370 29.353 29.700 0.038 0.000 0.743 124 E HN 0.727 nan 8.360 nan 0.000 0.453 125 R N 1.147 121.681 120.500 0.057 0.000 2.073 125 R HA -0.139 4.198 4.340 -0.005 0.000 0.234 125 R C 1.992 178.327 176.300 0.059 0.000 1.134 125 R CA 1.672 57.801 56.100 0.050 0.000 0.952 125 R CB -0.042 30.284 30.300 0.042 0.000 0.850 125 R HN 0.114 nan 8.270 nan 0.000 0.433 126 E N 0.340 120.582 120.200 0.069 0.000 2.072 126 E HA -0.147 4.200 4.350 -0.005 0.000 0.191 126 E C 2.083 178.612 176.600 -0.119 0.000 0.985 126 E CA 1.419 57.815 56.400 -0.007 0.000 0.801 126 E CB -0.097 29.548 29.700 -0.090 0.000 0.750 126 E HN 0.392 nan 8.360 nan 0.000 0.452 127 I N 0.962 121.530 120.570 -0.004 0.000 2.151 127 I HA -0.243 3.924 4.170 -0.005 0.000 0.243 127 I C 2.548 178.781 176.117 0.194 0.000 1.080 127 I CA 1.413 62.800 61.300 0.145 0.000 1.339 127 I CB -0.567 37.511 38.000 0.130 0.000 1.039 127 I HN 0.184 nan 8.210 nan 0.000 0.409 128 G N 0.719 109.588 108.800 0.115 0.000 2.432 128 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.219 128 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.219 128 G C 1.688 176.629 174.900 0.069 0.000 1.135 128 G CA 0.624 45.782 45.100 0.097 0.000 0.767 128 G HN 0.353 nan 8.290 nan 0.000 0.550 129 I N -0.959 119.635 120.570 0.040 0.000 2.353 129 I HA 0.016 4.183 4.170 -0.005 0.000 0.248 129 I C 2.084 178.071 176.117 -0.218 0.000 1.119 129 I CA 0.795 62.037 61.300 -0.097 0.000 1.417 129 I CB -0.055 37.860 38.000 -0.142 0.000 1.078 129 I HN 0.103 nan 8.210 nan 0.000 0.421 130 F N -0.801 119.108 119.950 -0.067 0.000 2.656 130 F HA 0.203 4.728 4.527 -0.003 0.000 0.291 130 F C 0.412 176.023 175.800 -0.316 0.000 1.122 130 F CA 0.180 58.089 58.000 -0.152 0.000 1.427 130 F CB 0.307 39.230 39.000 -0.127 0.000 1.125 130 F HN -0.218 nan 8.300 nan 0.000 0.583 131 F N 0.217 120.263 119.950 0.160 0.000 2.540 131 F HA 0.425 4.948 4.527 -0.005 0.000 0.317 131 F C 0.012 175.845 175.800 0.055 0.000 1.104 131 F CA -1.362 56.702 58.000 0.107 0.000 0.913 131 F CB 1.327 40.392 39.000 0.109 0.000 1.170 131 F HN -0.451 nan 8.300 nan 0.000 0.450 132 K N 1.125 121.642 120.400 0.195 0.000 2.154 132 K HA 0.144 4.461 4.320 -0.005 0.000 0.264 132 K C 0.901 177.593 176.600 0.153 0.000 1.008 132 K CA -0.321 56.044 56.287 0.129 0.000 0.937 132 K CB 0.872 33.418 32.500 0.077 0.000 1.002 132 K HN 0.570 nan 8.250 nan 0.000 0.469 133 E N 2.095 122.355 120.200 0.100 0.000 2.147 133 E HA -0.262 4.085 4.350 -0.005 0.000 0.199 133 E C 1.272 177.914 176.600 0.071 0.000 1.005 133 E CA 1.841 58.286 56.400 0.076 0.000 0.810 133 E CB 0.122 29.852 29.700 0.050 0.000 0.736 133 E HN 0.622 nan 8.360 nan 0.000 0.460 134 E N 0.085 120.328 120.200 0.071 0.000 2.481 134 E HA -0.134 4.213 4.350 -0.005 0.000 0.195 134 E C 1.022 177.668 176.600 0.077 0.000 1.047 134 E CA 0.671 57.107 56.400 0.060 0.000 0.867 134 E CB -0.087 29.640 29.700 0.045 0.000 0.858 134 E HN 0.456 nan 8.360 nan 0.000 0.513 135 E N 0.723 120.998 120.200 0.125 0.000 2.478 135 E HA 0.162 4.510 4.350 -0.005 0.000 0.194 135 E C 0.226 176.905 176.600 0.132 0.000 1.045 135 E CA -0.064 56.441 56.400 0.177 0.000 0.868 135 E CB 0.249 30.144 29.700 0.324 0.000 0.885 135 E HN 0.222 nan 8.360 nan 0.000 0.505 136 L N 1.835 123.095 121.223 0.061 0.000 2.276 136 L HA 0.259 4.596 4.340 -0.005 0.000 0.286 136 L C -0.283 176.590 176.870 0.006 0.000 1.061 136 L CA -0.723 54.097 54.840 -0.034 0.000 0.807 136 L CB 1.395 43.415 42.059 -0.065 0.000 1.177 136 L HN -0.167 nan 8.230 nan 0.000 0.429 137 V N 1.967 121.891 119.914 0.016 0.000 2.439 137 V HA 0.182 4.299 4.120 -0.005 0.000 0.282 137 V C -0.361 175.834 176.094 0.169 0.000 1.039 137 V CA -0.450 61.896 62.300 0.076 0.000 0.913 137 V CB 1.840 33.681 31.823 0.031 0.000 0.983 137 V HN 0.704 nan 8.190 nan 0.000 0.460 138 D N 3.969 124.458 120.400 0.149 0.000 2.349 138 D HA 0.587 5.224 4.640 -0.005 0.000 0.232 138 D C -0.973 175.461 176.300 0.223 0.000 1.071 138 D CA -0.202 53.875 54.000 0.129 0.000 0.832 138 D CB 0.766 41.596 40.800 0.050 0.000 1.086 138 D HN 0.518 nan 8.370 nan 0.000 0.504 139 Y N 0.365 120.659 120.300 -0.009 0.000 2.638 139 Y HA 0.592 5.139 4.550 -0.005 0.000 0.335 139 Y C -1.285 174.622 175.900 0.011 0.000 1.155 139 Y CA -1.533 56.568 58.100 0.002 0.000 1.046 139 Y CB 0.558 39.019 38.460 0.002 0.000 1.303 139 Y HN 0.197 nan 8.280 nan 0.000 0.460 140 S N 1.589 117.309 115.700 0.034 0.000 2.462 140 S HA 0.466 4.933 4.470 -0.005 0.000 0.294 140 S C -0.844 173.761 174.600 0.009 0.000 1.144 140 S CA -1.010 57.153 58.200 -0.062 0.000 1.088 140 S CB 1.504 64.704 63.200 -0.000 0.000 1.009 140 S HN 0.733 nan 8.310 nan 0.000 0.484 141 K N 3.587 123.944 120.400 -0.072 0.000 2.264 141 K HA 0.269 4.586 4.320 -0.005 0.000 0.277 141 K C 0.806 177.455 176.600 0.081 0.000 1.067 141 K CA -0.597 55.721 56.287 0.052 0.000 0.900 141 K CB 0.663 33.173 32.500 0.018 0.000 1.124 141 K HN 0.799 nan 8.250 nan 0.000 0.469 142 L N 5.230 126.517 121.223 0.107 0.000 2.042 142 L HA -0.218 4.119 4.340 -0.005 0.000 0.210 142 L C 2.249 179.188 176.870 0.115 0.000 1.076 142 L CA 1.678 56.576 54.840 0.097 0.000 0.749 142 L CB -0.133 41.989 42.059 0.105 0.000 0.893 142 L HN 0.830 nan 8.230 nan 0.000 0.432 143 M N -1.231 118.452 119.600 0.139 0.000 2.446 143 M HA -0.226 4.251 4.480 -0.005 0.000 0.263 143 M C 1.269 177.663 176.300 0.158 0.000 1.066 143 M CA 1.705 57.108 55.300 0.172 0.000 1.087 143 M CB -0.922 31.766 32.600 0.147 0.000 1.406 143 M HN 0.315 nan 8.290 nan 0.000 0.459 144 N N 1.002 119.786 118.700 0.140 0.000 2.258 144 N HA -0.238 4.499 4.740 -0.005 0.000 0.187 144 N C 1.518 177.109 175.510 0.134 0.000 1.012 144 N CA 1.488 54.653 53.050 0.191 0.000 0.870 144 N CB -0.177 38.446 38.487 0.225 0.000 0.977 144 N HN 0.517 nan 8.380 nan 0.000 0.434 145 E N -0.193 120.021 120.200 0.022 0.000 2.209 145 E HA -0.160 4.187 4.350 -0.005 0.000 0.196 145 E C 0.599 176.966 176.600 -0.389 0.000 0.993 145 E CA 1.119 57.409 56.400 -0.183 0.000 0.819 145 E CB 0.003 29.558 29.700 -0.243 0.000 0.745 145 E HN 0.457 nan 8.360 nan 0.000 0.477 146 W N -1.253 120.057 121.300 0.016 0.000 3.127 146 W HA 0.362 5.019 4.660 -0.005 0.000 0.344 146 W C 1.143 177.617 176.519 -0.075 0.000 1.151 146 W CA -0.460 56.873 57.345 -0.020 0.000 1.765 146 W CB 0.508 29.955 29.460 -0.021 0.000 1.085 146 W HN 0.029 nan 8.180 nan 0.000 0.596 147 I N -1.838 118.746 120.570 0.024 0.000 3.339 147 I HA 0.034 4.201 4.170 -0.005 0.000 0.285 147 I C 0.256 176.103 176.117 -0.451 0.000 1.201 147 I CA 0.416 61.572 61.300 -0.239 0.000 1.434 147 I CB 0.140 37.928 38.000 -0.353 0.000 1.152 147 I HN -0.243 nan 8.210 nan 0.000 0.443 148 Y N 0.000 120.296 120.300 -0.007 0.000 2.660 148 Y HA 0.000 4.547 4.550 -0.005 0.000 0.201 148 Y CA 0.000 58.087 58.100 -0.022 0.000 1.940 148 Y CB 0.000 38.447 38.460 -0.021 0.000 1.050 148 Y HN 0.000 nan 8.280 nan 0.000 0.758