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 1jl2_1_B DATA FIRST_RESID 3 DATA SEQUENCE KQVEIFTDGS ALGNPGPGGY GAILRYRGRE KTFSAGYTRT TNNRMELKAA DATA SEQUENCE IEGLKALKEP AEVDLYTDSH YLKKAFTEXX XXXXXXXXXX XXXXXPVKNR DATA SEQUENCE DLWEALLLAM APHRVRFHFV KGHAGHPENE RADELARAAA MNPTLEDTGY 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.682 176.600 0.137 0.000 0.988 3 K CA 0.000 56.386 56.287 0.165 0.000 0.838 3 K CB 0.000 32.541 32.500 0.069 0.000 1.064 4 Q N 1.820 121.746 119.800 0.210 0.000 2.421 4 Q HA 0.394 4.733 4.340 -0.000 0.000 0.242 4 Q C -0.762 175.356 176.000 0.196 0.000 1.024 4 Q CA -0.489 55.397 55.803 0.138 0.000 0.891 4 Q CB 1.544 30.340 28.738 0.097 0.000 1.222 4 Q HN 0.079 nan 8.270 nan 0.000 0.483 5 V N 2.847 122.811 119.914 0.083 0.000 2.547 5 V HA 0.322 4.441 4.120 -0.000 0.000 0.299 5 V C -0.131 175.951 176.094 -0.020 0.000 1.040 5 V CA -0.706 61.630 62.300 0.061 0.000 0.913 5 V CB 1.979 33.748 31.823 -0.090 0.000 0.992 5 V HN 0.670 nan 8.190 nan 0.000 0.449 6 E N 3.923 124.117 120.200 -0.009 0.000 2.183 6 E HA 0.660 5.009 4.350 -0.000 0.000 0.271 6 E C -1.264 175.169 176.600 -0.278 0.000 0.919 6 E CA -0.528 55.781 56.400 -0.151 0.000 0.781 6 E CB 2.485 32.120 29.700 -0.108 0.000 1.140 6 E HN 0.507 nan 8.360 nan 0.000 0.402 7 I N 2.942 123.240 120.570 -0.453 0.000 2.498 7 I HA 0.362 4.532 4.170 -0.000 0.000 0.290 7 I C -1.131 174.701 176.117 -0.474 0.000 1.032 7 I CA -0.788 60.314 61.300 -0.330 0.000 1.073 7 I CB 1.121 38.993 38.000 -0.213 0.000 1.251 7 I HN 0.396 nan 8.210 nan 0.000 0.426 8 F N 3.531 123.545 119.950 0.107 0.000 2.427 8 F HA 0.532 5.059 4.527 0.000 0.000 0.348 8 F C 0.470 176.332 175.800 0.103 0.000 1.125 8 F CA -0.665 57.404 58.000 0.115 0.000 0.989 8 F CB 2.091 41.129 39.000 0.064 0.000 1.165 8 F HN 0.356 nan 8.300 nan 0.000 0.442 9 T N -0.692 114.006 114.554 0.240 0.000 2.907 9 T HA 0.751 5.101 4.350 -0.000 0.000 0.292 9 T C -1.604 173.214 174.700 0.197 0.000 1.043 9 T CA -0.645 61.573 62.100 0.197 0.000 1.003 9 T CB 2.672 71.616 68.868 0.127 0.000 1.084 9 T HN 0.466 nan 8.240 nan 0.000 0.483 10 D N -0.679 119.838 120.400 0.195 0.000 2.706 10 D HA 0.616 5.256 4.640 -0.000 0.000 0.225 10 D C -0.837 175.581 176.300 0.197 0.000 1.241 10 D CA -0.072 54.041 54.000 0.188 0.000 0.784 10 D CB 2.070 42.974 40.800 0.174 0.000 1.521 10 D HN 1.110 nan 8.370 nan 0.000 0.461 11 G N 0.152 109.054 108.800 0.170 0.000 2.696 11 G HA2 0.688 4.648 3.960 -0.000 0.000 0.295 11 G HA3 0.688 4.648 3.960 -0.000 0.000 0.295 11 G C -1.348 173.617 174.900 0.108 0.000 1.398 11 G CA -0.357 44.840 45.100 0.163 0.000 0.920 11 G HN 0.796 nan 8.290 nan 0.000 0.492 12 S N -1.221 114.530 115.700 0.085 0.000 2.595 12 S HA 0.855 5.325 4.470 -0.000 0.000 0.270 12 S C -0.751 173.861 174.600 0.020 0.000 1.145 12 S CA -0.232 57.993 58.200 0.043 0.000 0.825 12 S CB 1.378 64.613 63.200 0.057 0.000 1.107 12 S HN 2.239 nan 8.310 nan 0.000 0.461 13 A N 0.749 123.562 122.820 -0.012 0.000 2.355 13 A HA 0.798 5.118 4.320 -0.000 0.000 0.324 13 A C 0.499 178.074 177.584 -0.015 0.000 1.117 13 A CA -1.058 50.963 52.037 -0.027 0.000 0.785 13 A CB 0.748 19.700 19.000 -0.079 0.000 1.254 13 A HN 0.927 nan 8.150 nan 0.000 0.453 14 L N 1.511 122.730 121.223 -0.008 0.000 2.418 14 L HA 0.199 4.539 4.340 -0.000 0.000 0.218 14 L C 1.362 178.228 176.870 -0.008 0.000 1.125 14 L CA 0.909 55.748 54.840 -0.002 0.000 0.835 14 L CB -0.346 41.715 42.059 0.004 0.000 0.953 14 L HN 0.784 nan 8.230 nan 0.000 0.454 15 G N -1.178 107.612 108.800 -0.017 0.000 3.042 15 G HA2 0.282 4.242 3.960 -0.000 0.000 0.278 15 G HA3 0.282 4.242 3.960 -0.000 0.000 0.278 15 G C -1.125 173.756 174.900 -0.032 0.000 1.371 15 G CA -0.331 44.759 45.100 -0.016 0.000 1.009 15 G HN -0.042 nan 8.290 nan 0.000 0.523 16 N N 0.875 119.562 118.700 -0.021 0.000 2.722 16 N HA 0.258 4.998 4.740 -0.000 0.000 0.242 16 N C -2.248 173.267 175.510 0.009 0.000 1.398 16 N CA -0.773 52.261 53.050 -0.027 0.000 0.755 16 N CB 1.342 39.813 38.487 -0.026 0.000 1.268 16 N HN 0.472 nan 8.380 nan 0.000 0.522 17 P HA 0.688 nan 4.420 nan 0.000 0.289 17 P C 0.146 177.433 177.300 -0.022 0.000 1.299 17 P CA -0.090 62.991 63.100 -0.031 0.000 0.766 17 P CB 1.135 32.866 31.700 0.052 0.000 1.226 18 G N -1.439 107.330 108.800 -0.053 0.000 2.315 18 G HA2 0.357 4.317 3.960 -0.000 0.000 0.294 18 G HA3 0.357 4.317 3.960 -0.000 0.000 0.294 18 G C -3.364 171.522 174.900 -0.023 0.000 1.300 18 G CA -0.839 44.251 45.100 -0.018 0.000 0.843 18 G HN 0.517 nan 8.290 nan 0.000 0.527 19 P HA 0.471 nan 4.420 nan 0.000 0.271 19 P C 0.210 177.521 177.300 0.018 0.000 1.218 19 P CA 0.462 63.574 63.100 0.019 0.000 0.780 19 P CB 1.716 33.427 31.700 0.019 0.000 0.901 20 G N -0.024 108.811 108.800 0.057 0.000 2.727 20 G HA2 0.746 4.706 3.960 -0.000 0.000 0.289 20 G HA3 0.746 4.706 3.960 -0.000 0.000 0.289 20 G C -1.191 173.794 174.900 0.142 0.000 1.418 20 G CA -0.694 44.447 45.100 0.068 0.000 0.818 20 G HN 0.722 nan 8.290 nan 0.000 0.486 21 G N -1.786 107.101 108.800 0.144 0.000 2.576 21 G HA2 0.713 4.673 3.960 -0.000 0.000 0.290 21 G HA3 0.713 4.673 3.960 -0.000 0.000 0.290 21 G C -1.729 173.290 174.900 0.199 0.000 1.442 21 G CA -0.296 44.898 45.100 0.155 0.000 0.792 21 G HN 1.552 nan 8.290 nan 0.000 0.491 22 Y N -1.394 119.000 120.300 0.156 0.000 2.576 22 Y HA 0.871 5.421 4.550 0.000 0.000 0.346 22 Y C -0.006 175.969 175.900 0.124 0.000 1.018 22 Y CA -1.566 56.609 58.100 0.125 0.000 1.050 22 Y CB 1.823 40.357 38.460 0.124 0.000 1.280 22 Y HN 0.977 nan 8.280 nan 0.000 0.474 23 G N 0.450 109.484 108.800 0.389 0.000 2.662 23 G HA2 0.741 4.701 3.960 -0.000 0.000 0.302 23 G HA3 0.741 4.701 3.960 -0.000 0.000 0.302 23 G C -1.964 173.153 174.900 0.361 0.000 1.389 23 G CA -0.698 44.576 45.100 0.290 0.000 0.998 23 G HN 1.183 nan 8.290 nan 0.000 0.502 24 A N 2.052 125.100 122.820 0.380 0.000 2.381 24 A HA 0.797 5.116 4.320 -0.000 0.000 0.299 24 A C -0.890 176.905 177.584 0.351 0.000 1.049 24 A CA -0.514 51.722 52.037 0.332 0.000 0.715 24 A CB 1.067 20.240 19.000 0.288 0.000 1.222 24 A HN 0.670 nan 8.150 nan 0.000 0.428 25 I N 3.122 123.881 120.570 0.315 0.000 2.418 25 I HA 0.364 4.534 4.170 -0.000 0.000 0.287 25 I C -0.832 175.489 176.117 0.341 0.000 1.008 25 I CA -0.374 61.115 61.300 0.314 0.000 1.104 25 I CB 1.680 39.840 38.000 0.267 0.000 1.264 25 I HN 0.491 nan 8.210 nan 0.000 0.438 26 L N 6.543 127.937 121.223 0.286 0.000 2.307 26 L HA 0.616 4.955 4.340 -0.000 0.000 0.284 26 L C -0.200 176.801 176.870 0.218 0.000 1.023 26 L CA -0.626 54.344 54.840 0.216 0.000 0.810 26 L CB 1.843 44.022 42.059 0.200 0.000 1.231 26 L HN 0.573 nan 8.230 nan 0.000 0.423 27 R N 2.815 123.446 120.500 0.218 0.000 2.513 27 R HA 0.471 4.811 4.340 -0.000 0.000 0.301 27 R C -2.066 174.376 176.300 0.236 0.000 0.968 27 R CA -0.588 55.644 56.100 0.220 0.000 0.872 27 R CB 1.790 32.251 30.300 0.268 0.000 1.177 27 R HN 0.530 nan 8.270 nan 0.000 0.444 28 Y N 3.677 124.009 120.300 0.054 0.000 2.396 28 Y HA 0.300 4.850 4.550 -0.000 0.000 0.332 28 Y C -0.480 175.437 175.900 0.028 0.000 1.034 28 Y CA -0.918 57.202 58.100 0.033 0.000 1.057 28 Y CB 1.327 39.802 38.460 0.025 0.000 1.220 28 Y HN 0.787 nan 8.280 nan 0.000 0.440 29 R N 4.350 124.599 120.500 -0.418 0.000 3.301 29 R HA -0.240 4.100 4.340 -0.000 0.000 0.249 29 R C 1.011 177.210 176.300 -0.168 0.000 0.964 29 R CA 1.250 57.120 56.100 -0.384 0.000 0.653 29 R CB -1.784 28.139 30.300 -0.628 0.000 1.043 29 R HN 1.517 nan 8.270 nan 0.000 0.454 30 G N -0.597 108.158 108.800 -0.076 0.000 2.179 30 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.260 30 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.260 30 G C 0.228 175.124 174.900 -0.007 0.000 0.977 30 G CA 0.699 45.779 45.100 -0.034 0.000 0.641 30 G HN 0.457 nan 8.290 nan 0.000 0.533 31 R N 0.370 120.878 120.500 0.015 0.000 2.598 31 R HA 0.676 5.016 4.340 -0.000 0.000 0.279 31 R C -0.273 176.074 176.300 0.079 0.000 0.984 31 R CA -0.547 55.580 56.100 0.044 0.000 0.999 31 R CB 1.562 31.899 30.300 0.063 0.000 1.114 31 R HN 0.392 nan 8.270 nan 0.000 0.493 32 E N 1.847 122.084 120.200 0.060 0.000 2.293 32 E HA 0.322 4.672 4.350 -0.000 0.000 0.270 32 E C -1.442 175.183 176.600 0.042 0.000 0.879 32 E CA -0.729 55.713 56.400 0.070 0.000 0.756 32 E CB 1.722 31.449 29.700 0.046 0.000 1.208 32 E HN 0.354 nan 8.360 nan 0.000 0.428 33 K N 1.757 122.193 120.400 0.060 0.000 2.371 33 K HA 0.488 4.808 4.320 -0.000 0.000 0.251 33 K C -1.256 175.315 176.600 -0.049 0.000 0.934 33 K CA -0.768 55.499 56.287 -0.033 0.000 0.798 33 K CB 2.416 34.937 32.500 0.035 0.000 1.204 33 K HN 0.365 nan 8.250 nan 0.000 0.427 34 T N 1.930 116.333 114.554 -0.253 0.000 2.863 34 T HA 0.635 4.985 4.350 -0.000 0.000 0.285 34 T C -1.299 173.163 174.700 -0.398 0.000 1.009 34 T CA -0.572 61.442 62.100 -0.143 0.000 0.989 34 T CB 0.503 69.325 68.868 -0.077 0.000 1.004 34 T HN 0.284 nan 8.240 nan 0.000 0.455 35 F N 1.540 121.545 119.950 0.092 0.000 2.569 35 F HA 0.664 5.191 4.527 -0.000 0.000 0.312 35 F C 0.302 176.149 175.800 0.078 0.000 1.109 35 F CA -0.719 57.345 58.000 0.108 0.000 0.919 35 F CB 2.314 41.432 39.000 0.196 0.000 1.211 35 F HN 0.608 nan 8.300 nan 0.000 0.446 36 S N 1.553 117.311 115.700 0.095 0.000 2.550 36 S HA 0.981 5.451 4.470 -0.000 0.000 0.270 36 S C -1.391 172.950 174.600 -0.432 0.000 1.145 36 S CA -0.734 57.331 58.200 -0.226 0.000 0.852 36 S CB 2.033 65.161 63.200 -0.119 0.000 1.119 36 S HN 1.323 nan 8.310 nan 0.000 0.465 37 A N 0.494 122.853 122.820 -0.769 0.000 2.566 37 A HA 0.899 5.218 4.320 -0.000 0.000 0.297 37 A C -0.209 177.120 177.584 -0.425 0.000 1.059 37 A CA -0.357 51.346 52.037 -0.557 0.000 0.691 37 A CB 1.172 19.870 19.000 -0.503 0.000 1.282 37 A HN 1.769 nan 8.150 nan 0.000 0.401 38 G N -0.027 108.538 108.800 -0.392 0.000 2.420 38 G HA2 0.635 4.595 3.960 -0.000 0.000 0.331 38 G HA3 0.635 4.595 3.960 -0.000 0.000 0.331 38 G C -1.483 173.150 174.900 -0.446 0.000 1.168 38 G CA -0.393 44.561 45.100 -0.243 0.000 0.936 38 G HN 0.514 nan 8.290 nan 0.000 0.479 39 Y N -0.115 120.175 120.300 -0.017 0.000 2.462 39 Y HA 0.352 4.902 4.550 -0.000 0.000 0.346 39 Y C 1.749 177.645 175.900 -0.008 0.000 0.976 39 Y CA -0.376 57.724 58.100 -0.001 0.000 1.044 39 Y CB 2.501 40.967 38.460 0.010 0.000 1.230 39 Y HN 0.680 nan 8.280 nan 0.000 0.455 40 T N -1.105 113.525 114.554 0.128 0.000 2.821 40 T HA -0.035 4.315 4.350 -0.000 0.000 0.267 40 T C 0.668 175.416 174.700 0.080 0.000 1.046 40 T CA 0.944 63.092 62.100 0.080 0.000 1.139 40 T CB 0.102 69.010 68.868 0.066 0.000 0.871 40 T HN 0.533 nan 8.240 nan 0.000 0.454 41 R N 0.249 120.810 120.500 0.101 0.000 2.518 41 R HA 0.521 4.861 4.340 -0.000 0.000 0.296 41 R C -1.317 174.925 176.300 -0.096 0.000 1.080 41 R CA -0.166 55.972 56.100 0.064 0.000 0.922 41 R CB 1.889 32.294 30.300 0.176 0.000 1.184 41 R HN 0.294 nan 8.270 nan 0.000 0.445 42 T N 0.558 114.909 114.554 -0.337 0.000 2.630 42 T HA 0.498 4.848 4.350 -0.000 0.000 0.300 42 T C -1.254 173.063 174.700 -0.639 0.000 1.261 42 T CA -0.110 61.578 62.100 -0.686 0.000 1.060 42 T CB 1.466 70.127 68.868 -0.344 0.000 1.670 42 T HN 0.623 nan 8.240 nan 0.000 0.473 43 T N -1.112 113.138 114.554 -0.506 0.000 2.887 43 T HA 0.482 4.832 4.350 -0.000 0.000 0.292 43 T C 0.816 175.382 174.700 -0.223 0.000 1.087 43 T CA -0.625 61.280 62.100 -0.325 0.000 1.009 43 T CB 1.288 69.977 68.868 -0.299 0.000 1.203 43 T HN 0.586 nan 8.240 nan 0.000 0.518 44 N N 0.580 119.178 118.700 -0.170 0.000 2.043 44 N HA -0.157 4.583 4.740 -0.000 0.000 0.193 44 N C 1.818 177.223 175.510 -0.174 0.000 1.037 44 N CA 1.648 54.623 53.050 -0.126 0.000 0.851 44 N CB -0.287 38.141 38.487 -0.098 0.000 1.027 44 N HN 0.632 nan 8.380 nan 0.000 0.422 45 N N 0.468 118.981 118.700 -0.313 0.000 2.069 45 N HA -0.131 4.609 4.740 -0.000 0.000 0.191 45 N C 1.683 176.965 175.510 -0.380 0.000 1.031 45 N CA 0.841 53.542 53.050 -0.582 0.000 0.852 45 N CB 0.001 37.834 38.487 -1.090 0.000 1.018 45 N HN 0.218 nan 8.380 nan 0.000 0.423 46 R N 0.151 120.467 120.500 -0.307 0.000 2.096 46 R HA -0.005 4.335 4.340 -0.000 0.000 0.235 46 R C 2.045 178.229 176.300 -0.193 0.000 1.127 46 R CA 1.014 56.972 56.100 -0.238 0.000 0.968 46 R CB -0.096 30.058 30.300 -0.243 0.000 0.861 46 R HN 0.272 nan 8.270 nan 0.000 0.440 47 M N 0.468 119.978 119.600 -0.150 0.000 2.254 47 M HA -0.090 4.390 4.480 -0.000 0.000 0.265 47 M C 1.742 178.042 176.300 -0.001 0.000 1.066 47 M CA 1.545 56.812 55.300 -0.054 0.000 1.123 47 M CB -0.552 32.053 32.600 0.007 0.000 1.388 47 M HN 0.153 nan 8.290 nan 0.000 0.425 48 E N 0.020 120.220 120.200 0.001 0.000 2.106 48 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 48 E C 1.942 178.565 176.600 0.038 0.000 0.984 48 E CA 0.867 57.307 56.400 0.068 0.000 0.806 48 E CB -0.132 29.643 29.700 0.125 0.000 0.750 48 E HN 0.196 nan 8.360 nan 0.000 0.458 49 L N 1.248 122.453 121.223 -0.030 0.000 2.072 49 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 49 L C 2.339 179.113 176.870 -0.160 0.000 1.079 49 L CA 1.747 56.507 54.840 -0.133 0.000 0.752 49 L CB -0.486 41.392 42.059 -0.302 0.000 0.906 49 L HN -0.162 nan 8.230 nan 0.000 0.436 50 K N -0.431 119.857 120.400 -0.188 0.000 2.097 50 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 50 K C 2.178 178.524 176.600 -0.423 0.000 1.049 50 K CA 1.132 57.255 56.287 -0.273 0.000 0.933 50 K CB -0.793 31.548 32.500 -0.264 0.000 0.717 50 K HN 0.619 nan 8.250 nan 0.000 0.442 51 A N 0.499 123.150 122.820 -0.283 0.000 1.877 51 A HA 0.067 4.387 4.320 -0.000 0.000 0.216 51 A C 2.560 180.036 177.584 -0.179 0.000 1.186 51 A CA 2.123 54.004 52.037 -0.260 0.000 0.620 51 A CB -1.180 17.856 19.000 0.060 0.000 0.822 51 A HN 0.703 nan 8.150 nan 0.000 0.443 52 A N -0.173 122.604 122.820 -0.072 0.000 1.898 52 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 52 A C 2.125 179.673 177.584 -0.061 0.000 1.181 52 A CA 1.426 53.458 52.037 -0.007 0.000 0.620 52 A CB -0.597 18.477 19.000 0.123 0.000 0.819 52 A HN 0.493 nan 8.150 nan 0.000 0.442 53 I N -0.242 120.267 120.570 -0.103 0.000 2.127 53 I HA -0.239 3.931 4.170 -0.000 0.000 0.241 53 I C 2.420 178.442 176.117 -0.158 0.000 1.075 53 I CA 1.453 62.692 61.300 -0.101 0.000 1.334 53 I CB -0.364 37.563 38.000 -0.121 0.000 1.040 53 I HN 0.288 nan 8.210 nan 0.000 0.405 54 E N 0.833 120.863 120.200 -0.283 0.000 2.150 54 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 54 E C 2.243 178.670 176.600 -0.288 0.000 0.985 54 E CA 1.231 57.448 56.400 -0.305 0.000 0.814 54 E CB -0.470 28.932 29.700 -0.497 0.000 0.752 54 E HN 0.580 nan 8.360 nan 0.000 0.466 55 G N 1.234 109.899 108.800 -0.225 0.000 2.402 55 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.216 55 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.216 55 G C 1.745 176.526 174.900 -0.199 0.000 1.162 55 G CA 0.379 45.372 45.100 -0.179 0.000 0.777 55 G HN 0.166 nan 8.290 nan 0.000 0.539 56 L N -0.142 120.986 121.223 -0.158 0.000 2.056 56 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 56 L C 2.893 179.719 176.870 -0.072 0.000 1.078 56 L CA 1.138 55.901 54.840 -0.129 0.000 0.749 56 L CB -0.240 41.793 42.059 -0.043 0.000 0.901 56 L HN 0.154 nan 8.230 nan 0.000 0.433 57 K N 0.055 120.399 120.400 -0.094 0.000 2.209 57 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 57 K C 2.072 178.598 176.600 -0.123 0.000 1.048 57 K CA 1.081 57.323 56.287 -0.075 0.000 0.940 57 K CB -0.187 32.260 32.500 -0.089 0.000 0.729 57 K HN 0.277 nan 8.250 nan 0.000 0.451 58 A N 0.945 123.612 122.820 -0.256 0.000 2.121 58 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 58 A C 0.939 178.450 177.584 -0.121 0.000 1.154 58 A CA 0.549 52.387 52.037 -0.332 0.000 0.679 58 A CB -0.160 18.357 19.000 -0.805 0.000 0.795 58 A HN 0.168 nan 8.150 nan 0.000 0.458 59 L N 0.928 122.093 121.223 -0.097 0.000 2.295 59 L HA 0.139 4.479 4.340 -0.000 0.000 0.288 59 L C 0.898 177.799 176.870 0.052 0.000 1.079 59 L CA -0.662 54.140 54.840 -0.062 0.000 0.830 59 L CB 0.981 42.898 42.059 -0.237 0.000 1.200 59 L HN 0.222 nan 8.230 nan 0.000 0.438 60 K N 2.512 122.928 120.400 0.028 0.000 2.062 60 K HA -0.075 4.244 4.320 -0.000 0.000 0.205 60 K C 0.496 177.121 176.600 0.041 0.000 1.051 60 K CA 0.943 57.249 56.287 0.033 0.000 0.941 60 K CB 0.088 32.599 32.500 0.019 0.000 0.719 60 K HN 0.680 nan 8.250 nan 0.000 0.440 61 E N 1.590 121.814 120.200 0.040 0.000 2.222 61 E HA 0.332 4.682 4.350 -0.000 0.000 0.272 61 E C -2.707 173.953 176.600 0.100 0.000 0.982 61 E CA -2.647 53.770 56.400 0.030 0.000 0.842 61 E CB 0.813 30.509 29.700 -0.006 0.000 1.144 61 E HN -0.235 nan 8.360 nan 0.000 0.397 62 P HA 0.011 nan 4.420 nan 0.000 0.261 62 P C -1.209 176.183 177.300 0.153 0.000 1.173 62 P CA 0.647 63.779 63.100 0.053 0.000 0.760 62 P CB 0.572 32.252 31.700 -0.033 0.000 0.783 63 A N 2.765 125.788 122.820 0.338 0.000 2.594 63 A HA 0.453 4.773 4.320 -0.000 0.000 0.291 63 A C -0.984 176.618 177.584 0.029 0.000 1.105 63 A CA -0.704 51.374 52.037 0.069 0.000 0.694 63 A CB 1.298 20.230 19.000 -0.113 0.000 1.291 63 A HN 0.464 nan 8.150 nan 0.000 0.410 64 E N 0.601 120.789 120.200 -0.019 0.000 2.130 64 E HA 0.475 4.825 4.350 -0.000 0.000 0.284 64 E C -1.039 175.507 176.600 -0.089 0.000 1.018 64 E CA -0.338 56.041 56.400 -0.034 0.000 0.817 64 E CB 1.537 31.232 29.700 -0.009 0.000 1.078 64 E HN 0.357 nan 8.360 nan 0.000 0.396 65 V N 3.309 123.133 119.914 -0.151 0.000 2.628 65 V HA 0.254 4.374 4.120 -0.000 0.000 0.306 65 V C -0.310 175.628 176.094 -0.259 0.000 1.045 65 V CA -0.882 61.283 62.300 -0.224 0.000 0.905 65 V CB 2.077 33.698 31.823 -0.338 0.000 0.997 65 V HN 0.637 nan 8.190 nan 0.000 0.436 66 D N 3.989 124.258 120.400 -0.218 0.000 2.453 66 D HA 0.390 5.030 4.640 -0.000 0.000 0.238 66 D C -0.867 175.234 176.300 -0.332 0.000 1.088 66 D CA -0.116 53.754 54.000 -0.216 0.000 0.854 66 D CB 2.559 43.389 40.800 0.050 0.000 1.076 66 D HN 0.371 nan 8.370 nan 0.000 0.533 67 L N 3.634 124.513 121.223 -0.575 0.000 2.287 67 L HA 0.352 4.692 4.340 -0.000 0.000 0.287 67 L C -1.362 175.225 176.870 -0.472 0.000 1.022 67 L CA -0.666 53.871 54.840 -0.504 0.000 0.814 67 L CB 0.537 42.208 42.059 -0.646 0.000 1.217 67 L HN 0.208 nan 8.230 nan 0.000 0.420 68 Y N 3.229 123.389 120.300 -0.233 0.000 2.341 68 Y HA 0.625 5.175 4.550 -0.000 0.000 0.337 68 Y C 0.422 176.344 175.900 0.037 0.000 1.014 68 Y CA -0.517 57.552 58.100 -0.051 0.000 1.111 68 Y CB 2.083 40.587 38.460 0.073 0.000 1.194 68 Y HN 0.474 nan 8.280 nan 0.000 0.462 69 T N 1.505 116.171 114.554 0.186 0.000 2.942 69 T HA 0.173 4.523 4.350 -0.000 0.000 0.327 69 T C -0.570 174.289 174.700 0.265 0.000 1.360 69 T CA -0.810 61.430 62.100 0.233 0.000 1.055 69 T CB 0.949 69.964 68.868 0.245 0.000 1.261 69 T HN 0.769 nan 8.240 nan 0.000 0.485 70 D N 1.890 122.438 120.400 0.247 0.000 2.358 70 D HA 0.098 4.738 4.640 -0.000 0.000 0.224 70 D C 0.549 176.988 176.300 0.232 0.000 1.123 70 D CA -0.255 53.883 54.000 0.229 0.000 0.833 70 D CB 0.168 41.098 40.800 0.217 0.000 0.946 70 D HN 0.302 nan 8.370 nan 0.000 0.505 71 S N 0.487 116.346 115.700 0.265 0.000 2.509 71 S HA -0.110 4.360 4.470 -0.000 0.000 0.287 71 S C 1.057 175.759 174.600 0.170 0.000 1.248 71 S CA -0.313 58.028 58.200 0.236 0.000 1.089 71 S CB 0.162 63.515 63.200 0.255 0.000 0.900 71 S HN 0.299 nan 8.310 nan 0.000 0.496 72 H N 5.014 124.140 119.070 0.094 0.000 2.436 72 H HA -0.090 4.466 4.556 -0.000 0.000 0.294 72 H C 1.421 176.783 175.328 0.058 0.000 1.048 72 H CA 1.816 57.889 56.048 0.042 0.000 1.353 72 H CB -0.273 29.526 29.762 0.061 0.000 1.414 72 H HN 0.924 nan 8.280 nan 0.000 0.536 73 Y N 1.225 121.640 120.300 0.191 0.000 2.145 73 Y HA -0.160 4.390 4.550 0.000 0.000 0.286 73 Y C 2.520 178.508 175.900 0.147 0.000 1.145 73 Y CA 1.487 59.684 58.100 0.161 0.000 1.148 73 Y CB -0.582 37.946 38.460 0.113 0.000 0.981 73 Y HN 0.113 nan 8.280 nan 0.000 0.507 74 L N -0.008 121.261 121.223 0.077 0.000 2.109 74 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 74 L C 2.565 179.160 176.870 -0.458 0.000 1.086 74 L CA 1.576 56.432 54.840 0.027 0.000 0.760 74 L CB -0.599 41.578 42.059 0.197 0.000 0.910 74 L HN 0.124 nan 8.230 nan 0.000 0.437 75 K N 1.195 121.045 120.400 -0.918 0.000 2.009 75 K HA -0.277 4.043 4.320 -0.000 0.000 0.210 75 K C 2.254 178.471 176.600 -0.639 0.000 1.049 75 K CA 1.934 57.355 56.287 -1.444 0.000 0.929 75 K CB -0.051 31.929 32.500 -0.866 0.000 0.714 75 K HN 0.080 nan 8.250 nan 0.000 0.440 76 K N 0.072 120.260 120.400 -0.352 0.000 2.057 76 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 76 K C 1.977 178.454 176.600 -0.205 0.000 1.049 76 K CA 1.361 57.532 56.287 -0.193 0.000 0.931 76 K CB -0.254 32.236 32.500 -0.017 0.000 0.714 76 K HN 0.255 nan 8.250 nan 0.000 0.440 77 A N 0.288 122.964 122.820 -0.240 0.000 1.908 77 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 77 A C 1.858 179.180 177.584 -0.437 0.000 1.181 77 A CA 1.393 53.197 52.037 -0.388 0.000 0.627 77 A CB -0.685 18.040 19.000 -0.459 0.000 0.818 77 A HN 0.404 nan 8.150 nan 0.000 0.445 78 F N 0.270 120.021 119.950 -0.333 0.000 2.569 78 F HA -0.014 4.513 4.527 -0.000 0.000 0.295 78 F C 2.679 178.394 175.800 -0.142 0.000 1.115 78 F CA 1.539 59.410 58.000 -0.215 0.000 1.450 78 F CB -0.171 38.771 39.000 -0.096 0.000 1.107 78 F HN 0.332 nan 8.300 nan 0.000 0.563 79 T N -3.119 111.417 114.554 -0.030 0.000 3.054 79 T HA 0.088 4.437 4.350 -0.000 0.000 0.259 79 T C 0.743 175.409 174.700 -0.058 0.000 1.092 79 T CA 0.203 62.289 62.100 -0.024 0.000 1.121 79 T CB -0.182 68.651 68.868 -0.059 0.000 0.912 79 T HN 0.126 nan 8.240 nan 0.000 0.489 99 V N 1.393 121.322 119.914 0.024 0.000 2.555 99 V HA 0.177 4.297 4.120 -0.000 0.000 0.286 99 V C 1.084 177.251 176.094 0.122 0.000 1.044 99 V CA -0.214 62.116 62.300 0.049 0.000 1.026 99 V CB 0.835 32.659 31.823 0.001 0.000 0.981 99 V HN 0.642 nan 8.190 nan 0.000 0.480 100 K N 4.790 125.289 120.400 0.165 0.000 2.382 100 K HA 0.051 4.371 4.320 -0.000 0.000 0.275 100 K C 0.696 177.477 176.600 0.302 0.000 1.009 100 K CA -0.028 56.377 56.287 0.198 0.000 0.970 100 K CB 0.100 32.714 32.500 0.191 0.000 0.934 100 K HN 0.797 nan 8.250 nan 0.000 0.479 101 N N 1.873 120.694 118.700 0.202 0.000 2.725 101 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 101 N C 0.636 176.279 175.510 0.223 0.000 1.103 101 N CA 1.365 54.508 53.050 0.155 0.000 0.707 101 N CB -1.107 37.434 38.487 0.091 0.000 1.043 101 N HN 0.814 nan 8.380 nan 0.000 0.553 102 R N 0.558 121.209 120.500 0.251 0.000 2.159 102 R HA -0.162 4.178 4.340 -0.000 0.000 0.237 102 R C 1.489 177.894 176.300 0.175 0.000 1.131 102 R CA 1.927 58.184 56.100 0.262 0.000 0.982 102 R CB -0.364 30.026 30.300 0.150 0.000 0.868 102 R HN 0.354 nan 8.270 nan 0.000 0.453 103 D N 1.683 122.143 120.400 0.100 0.000 2.117 103 D HA -0.212 4.428 4.640 -0.000 0.000 0.197 103 D C 1.983 178.303 176.300 0.033 0.000 0.987 103 D CA 1.229 55.264 54.000 0.057 0.000 0.829 103 D CB -0.322 40.499 40.800 0.035 0.000 0.961 103 D HN 0.418 nan 8.370 nan 0.000 0.460 104 L N -1.403 119.807 121.223 -0.022 0.000 2.179 104 L HA 0.031 4.370 4.340 -0.000 0.000 0.208 104 L C 2.656 179.467 176.870 -0.098 0.000 1.096 104 L CA 0.541 55.312 54.840 -0.114 0.000 0.779 104 L CB -0.473 41.445 42.059 -0.235 0.000 0.922 104 L HN 0.042 nan 8.230 nan 0.000 0.443 105 W N 0.871 122.190 121.300 0.031 0.000 2.358 105 W HA -0.218 4.441 4.660 -0.000 0.000 0.303 105 W C 2.630 179.152 176.519 0.004 0.000 1.208 105 W CA 1.180 58.529 57.345 0.006 0.000 1.274 105 W CB -0.000 29.442 29.460 -0.030 0.000 1.138 105 W HN 0.189 nan 8.180 nan 0.000 0.515 106 E N 0.492 120.828 120.200 0.227 0.000 2.077 106 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 106 E C 2.256 178.915 176.600 0.098 0.000 0.989 106 E CA 1.571 58.051 56.400 0.134 0.000 0.800 106 E CB -0.313 29.442 29.700 0.091 0.000 0.746 106 E HN 0.137 nan 8.360 nan 0.000 0.452 107 A N 0.827 123.688 122.820 0.069 0.000 1.972 107 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 107 A C 2.118 179.735 177.584 0.054 0.000 1.169 107 A CA 1.297 53.356 52.037 0.038 0.000 0.635 107 A CB -0.594 18.407 19.000 0.000 0.000 0.810 107 A HN 0.407 nan 8.150 nan 0.000 0.446 108 L N -0.285 120.990 121.223 0.087 0.000 2.056 108 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 108 L C 2.242 179.222 176.870 0.184 0.000 1.078 108 L CA 1.537 56.462 54.840 0.142 0.000 0.749 108 L CB -0.498 41.684 42.059 0.205 0.000 0.901 108 L HN 0.390 nan 8.230 nan 0.000 0.433 109 L N -1.151 120.183 121.223 0.184 0.000 2.042 109 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 109 L C 2.525 179.455 176.870 0.100 0.000 1.076 109 L CA 1.357 56.287 54.840 0.150 0.000 0.749 109 L CB -0.583 41.543 42.059 0.111 0.000 0.893 109 L HN 0.327 nan 8.230 nan 0.000 0.432 110 L N -0.611 120.657 121.223 0.075 0.000 2.093 110 L HA -0.140 4.199 4.340 -0.000 0.000 0.208 110 L C 2.804 179.694 176.870 0.034 0.000 1.085 110 L CA 0.989 55.854 54.840 0.042 0.000 0.755 110 L CB -0.622 41.456 42.059 0.031 0.000 0.904 110 L HN 0.225 nan 8.230 nan 0.000 0.435 111 A N -0.392 122.460 122.820 0.053 0.000 2.014 111 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 111 A C 2.243 179.884 177.584 0.096 0.000 1.163 111 A CA 1.210 53.280 52.037 0.054 0.000 0.652 111 A CB -0.330 18.696 19.000 0.043 0.000 0.808 111 A HN 0.350 nan 8.150 nan 0.000 0.449 112 M N -0.786 118.883 119.600 0.115 0.000 2.419 112 M HA 0.012 4.492 4.480 -0.000 0.000 0.264 112 M C 2.439 178.775 176.300 0.060 0.000 1.082 112 M CA 0.749 56.130 55.300 0.134 0.000 1.119 112 M CB -0.391 32.322 32.600 0.189 0.000 1.398 112 M HN 0.463 nan 8.290 nan 0.000 0.453 113 A N 2.002 124.830 122.820 0.014 0.000 1.896 113 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 113 A C -0.026 177.488 177.584 -0.117 0.000 1.206 113 A CA 2.097 54.112 52.037 -0.035 0.000 0.647 113 A CB -2.248 16.731 19.000 -0.034 0.000 0.828 113 A HN 0.418 nan 8.150 nan 0.000 0.455 114 P HA 0.020 nan 4.420 nan 0.000 0.245 114 P C -0.215 176.791 177.300 -0.490 0.000 1.212 114 P CA 0.698 63.551 63.100 -0.412 0.000 0.774 114 P CB -0.061 31.311 31.700 -0.546 0.000 0.999 115 H N -0.052 118.992 119.070 -0.042 0.000 2.797 115 H HA 0.443 4.999 4.556 -0.000 0.000 0.362 115 H C 0.136 175.428 175.328 -0.060 0.000 1.183 115 H CA -0.796 55.214 56.048 -0.062 0.000 1.197 115 H CB 1.557 31.264 29.762 -0.093 0.000 1.835 115 H HN -0.135 nan 8.280 nan 0.000 0.567 116 R N 1.244 121.787 120.500 0.072 0.000 2.278 116 R HA 0.364 4.704 4.340 -0.000 0.000 0.322 116 R C -0.869 175.390 176.300 -0.069 0.000 1.058 116 R CA -0.493 55.607 56.100 -0.000 0.000 0.991 116 R CB 0.662 30.957 30.300 -0.008 0.000 1.140 116 R HN 0.161 nan 8.270 nan 0.000 0.518 117 V N 4.146 123.995 119.914 -0.109 0.000 2.383 117 V HA 0.349 4.469 4.120 -0.000 0.000 0.275 117 V C 0.471 176.339 176.094 -0.377 0.000 1.036 117 V CA -0.650 61.466 62.300 -0.307 0.000 0.889 117 V CB 1.320 32.891 31.823 -0.419 0.000 0.985 117 V HN 0.599 nan 8.190 nan 0.000 0.459 118 R N 4.210 124.414 120.500 -0.494 0.000 2.310 118 R HA 0.496 4.836 4.340 -0.000 0.000 0.324 118 R C -1.196 174.531 176.300 -0.955 0.000 0.955 118 R CA -0.380 55.398 56.100 -0.536 0.000 0.830 118 R CB 1.379 31.444 30.300 -0.390 0.000 1.154 118 R HN 0.519 nan 8.270 nan 0.000 0.458 119 F N 2.513 121.956 119.950 -0.845 0.000 2.384 119 F HA 0.221 4.748 4.527 -0.000 0.000 0.338 119 F C 0.973 175.943 175.800 -1.383 0.000 1.103 119 F CA -0.024 57.300 58.000 -1.126 0.000 1.157 119 F CB 0.887 39.136 39.000 -1.252 0.000 1.167 119 F HN 0.269 nan 8.300 nan 0.000 0.529 120 H N 4.505 123.085 119.070 -0.816 0.000 2.887 120 H HA 0.223 4.779 4.556 -0.000 0.000 0.300 120 H C -1.120 173.898 175.328 -0.517 0.000 1.038 120 H CA -0.782 54.878 56.048 -0.648 0.000 1.352 120 H CB 0.611 29.857 29.762 -0.860 0.000 1.473 120 H HN 0.480 nan 8.280 nan 0.000 0.503 121 F N 3.383 123.354 119.950 0.035 0.000 2.368 121 F HA 0.145 4.671 4.527 -0.000 0.000 0.362 121 F C 1.191 177.014 175.800 0.038 0.000 1.137 121 F CA -0.936 57.081 58.000 0.029 0.000 1.161 121 F CB 0.589 39.584 39.000 -0.008 0.000 1.265 121 F HN 0.224 nan 8.300 nan 0.000 0.530 122 V N 0.624 120.627 119.914 0.148 0.000 3.036 122 V HA 0.417 4.536 4.120 -0.000 0.000 0.308 122 V C -0.013 176.122 176.094 0.068 0.000 1.070 122 V CA -1.234 61.071 62.300 0.008 0.000 1.056 122 V CB 1.268 32.841 31.823 -0.415 0.000 1.084 122 V HN 0.548 nan 8.190 nan 0.000 0.471 123 K N 3.140 123.597 120.400 0.094 0.000 2.333 123 K HA 0.627 4.947 4.320 -0.000 0.000 0.241 123 K C 0.556 177.246 176.600 0.151 0.000 1.193 123 K CA 0.734 57.098 56.287 0.127 0.000 1.142 123 K CB 0.132 32.713 32.500 0.135 0.000 1.731 123 K HN 1.511 nan 8.250 nan 0.000 0.344 124 G N 0.612 109.499 108.800 0.144 0.000 2.568 124 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.222 124 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.222 124 G C 0.209 175.324 174.900 0.358 0.000 1.321 124 G CA -0.371 44.818 45.100 0.147 0.000 0.893 124 G HN 0.740 nan 8.290 nan 0.000 0.569 125 H N 0.584 119.749 119.070 0.158 0.000 2.648 125 H HA 0.478 5.034 4.556 -0.000 0.000 0.265 125 H C 1.852 177.277 175.328 0.162 0.000 0.961 125 H CA 0.096 56.245 56.048 0.169 0.000 1.185 125 H CB 0.414 30.234 29.762 0.096 0.000 1.449 125 H HN 0.798 nan 8.280 nan 0.000 0.523 126 A N 1.444 124.415 122.820 0.251 0.000 2.513 126 A HA 0.322 4.641 4.320 -0.000 0.000 0.274 126 A C 1.472 179.070 177.584 0.024 0.000 1.115 126 A CA 0.883 52.993 52.037 0.121 0.000 0.792 126 A CB -0.967 18.088 19.000 0.092 0.000 1.053 126 A HN 0.651 nan 8.150 nan 0.000 0.515 127 G N 2.293 111.031 108.800 -0.103 0.000 2.157 127 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.248 127 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.248 127 G C -0.045 174.479 174.900 -0.628 0.000 0.979 127 G CA 0.643 45.543 45.100 -0.334 0.000 0.650 127 G HN 1.213 nan 8.290 nan 0.000 0.529 128 H N -0.097 118.970 119.070 -0.005 0.000 2.439 128 H HA 0.328 4.884 4.556 -0.000 0.000 0.228 128 H C -1.243 174.006 175.328 -0.132 0.000 1.423 128 H CA -1.052 54.962 56.048 -0.058 0.000 1.386 128 H CB 1.390 31.174 29.762 0.037 0.000 1.641 128 H HN 0.178 nan 8.280 nan 0.000 0.508 129 P HA -0.225 nan 4.420 nan 0.000 0.216 129 P C 0.836 177.991 177.300 -0.242 0.000 1.153 129 P CA 1.356 64.362 63.100 -0.158 0.000 0.858 129 P CB 0.699 32.302 31.700 -0.163 0.000 0.789 130 E N -0.023 119.926 120.200 -0.419 0.000 2.106 130 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 130 E C 1.942 178.357 176.600 -0.310 0.000 0.984 130 E CA 1.266 57.331 56.400 -0.558 0.000 0.806 130 E CB -0.939 27.872 29.700 -1.482 0.000 0.750 130 E HN 0.393 nan 8.360 nan 0.000 0.458 131 N N 0.289 118.866 118.700 -0.205 0.000 2.216 131 N HA -0.134 4.606 4.740 -0.000 0.000 0.183 131 N C 1.628 176.885 175.510 -0.421 0.000 1.017 131 N CA 1.032 54.016 53.050 -0.111 0.000 0.861 131 N CB 0.014 38.524 38.487 0.039 0.000 0.986 131 N HN 0.184 nan 8.380 nan 0.000 0.428 132 E N 1.037 120.917 120.200 -0.533 0.000 2.077 132 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 132 E C 1.776 178.201 176.600 -0.292 0.000 0.989 132 E CA 0.937 56.929 56.400 -0.680 0.000 0.800 132 E CB 0.157 29.738 29.700 -0.198 0.000 0.746 132 E HN 0.293 nan 8.360 nan 0.000 0.452 133 R N -0.286 120.101 120.500 -0.188 0.000 2.092 133 R HA -0.057 4.283 4.340 -0.000 0.000 0.231 133 R C 2.345 178.614 176.300 -0.052 0.000 1.119 133 R CA 0.899 56.939 56.100 -0.100 0.000 0.970 133 R CB -0.180 30.061 30.300 -0.099 0.000 0.864 133 R HN 0.162 nan 8.270 nan 0.000 0.440 134 A N 1.189 123.983 122.820 -0.042 0.000 1.930 134 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 134 A C 1.746 179.362 177.584 0.054 0.000 1.175 134 A CA 1.802 53.868 52.037 0.048 0.000 0.627 134 A CB -0.403 18.664 19.000 0.112 0.000 0.815 134 A HN 0.281 nan 8.150 nan 0.000 0.443 135 D N -0.300 120.104 120.400 0.006 0.000 2.117 135 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 135 D C 1.835 178.179 176.300 0.073 0.000 0.987 135 D CA 1.660 55.709 54.000 0.081 0.000 0.829 135 D CB -0.201 40.696 40.800 0.161 0.000 0.961 135 D HN 0.610 nan 8.370 nan 0.000 0.460 136 E N -0.353 119.869 120.200 0.036 0.000 2.077 136 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 136 E C 2.360 178.973 176.600 0.023 0.000 0.989 136 E CA 0.665 57.083 56.400 0.031 0.000 0.800 136 E CB -0.090 29.616 29.700 0.009 0.000 0.746 136 E HN 0.368 nan 8.360 nan 0.000 0.452 137 L N 0.562 121.798 121.223 0.022 0.000 2.046 137 L HA -0.184 4.155 4.340 -0.000 0.000 0.208 137 L C 2.582 179.458 176.870 0.010 0.000 1.077 137 L CA 1.023 55.871 54.840 0.013 0.000 0.747 137 L CB -0.450 41.626 42.059 0.028 0.000 0.896 137 L HN 0.147 nan 8.230 nan 0.000 0.432 138 A N 0.134 122.981 122.820 0.045 0.000 1.877 138 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 138 A C 2.394 179.999 177.584 0.035 0.000 1.186 138 A CA 1.589 53.658 52.037 0.052 0.000 0.620 138 A CB -0.490 18.576 19.000 0.110 0.000 0.822 138 A HN 0.308 nan 8.150 nan 0.000 0.443 139 R N -0.625 119.900 120.500 0.041 0.000 2.081 139 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 139 R C 2.504 178.811 176.300 0.012 0.000 1.131 139 R CA 1.225 57.344 56.100 0.032 0.000 0.960 139 R CB -0.488 29.837 30.300 0.040 0.000 0.856 139 R HN 0.520 nan 8.270 nan 0.000 0.436 140 A N 1.250 124.072 122.820 0.003 0.000 1.902 140 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 140 A C 2.364 179.932 177.584 -0.026 0.000 1.181 140 A CA 1.714 53.745 52.037 -0.011 0.000 0.623 140 A CB -0.625 18.366 19.000 -0.015 0.000 0.818 140 A HN 0.406 nan 8.150 nan 0.000 0.443 141 A N -0.307 122.489 122.820 -0.040 0.000 1.969 141 A HA 0.212 4.532 4.320 -0.000 0.000 0.218 141 A C 2.381 179.935 177.584 -0.051 0.000 1.169 141 A CA 1.808 53.803 52.037 -0.070 0.000 0.635 141 A CB -0.807 18.119 19.000 -0.123 0.000 0.810 141 A HN 1.065 nan 8.150 nan 0.000 0.445 142 A N -0.803 122.006 122.820 -0.018 0.000 2.119 142 A HA 0.047 4.367 4.320 -0.000 0.000 0.217 142 A C 2.079 179.661 177.584 -0.005 0.000 1.153 142 A CA 1.346 53.384 52.037 0.002 0.000 0.692 142 A CB -0.503 18.510 19.000 0.021 0.000 0.799 142 A HN 0.540 nan 8.150 nan 0.000 0.458 143 M N -0.552 119.041 119.600 -0.011 0.000 2.419 143 M HA 0.025 4.505 4.480 -0.000 0.000 0.264 143 M C -0.152 176.139 176.300 -0.016 0.000 1.082 143 M CA 0.740 56.035 55.300 -0.010 0.000 1.119 143 M CB 0.088 32.683 32.600 -0.008 0.000 1.398 143 M HN 0.225 nan 8.290 nan 0.000 0.453 144 N N 1.095 119.779 118.700 -0.027 0.000 2.733 144 N HA 0.298 5.038 4.740 -0.000 0.000 0.271 144 N C -2.644 172.837 175.510 -0.050 0.000 1.720 144 N CA -0.605 52.426 53.050 -0.032 0.000 0.803 144 N CB 1.029 39.497 38.487 -0.033 0.000 1.208 144 N HN 0.137 nan 8.380 nan 0.000 0.498 145 P HA 0.282 nan 4.420 nan 0.000 0.282 145 P C 0.483 177.743 177.300 -0.066 0.000 1.249 145 P CA -0.062 62.994 63.100 -0.073 0.000 0.806 145 P CB 1.793 33.469 31.700 -0.040 0.000 0.984 146 T N -1.741 112.752 114.554 -0.101 0.000 3.048 146 T HA 0.145 4.495 4.350 -0.000 0.000 0.254 146 T C 0.800 175.455 174.700 -0.074 0.000 0.942 146 T CA -0.153 61.904 62.100 -0.071 0.000 0.931 146 T CB -0.017 68.811 68.868 -0.066 0.000 1.220 146 T HN 0.063 nan 8.240 nan 0.000 0.503 147 L N 3.594 124.722 121.223 -0.158 0.000 2.417 147 L HA 0.482 4.822 4.340 -0.000 0.000 0.268 147 L C 0.468 177.345 176.870 0.012 0.000 1.158 147 L CA 0.038 54.795 54.840 -0.138 0.000 0.819 147 L CB 0.744 42.595 42.059 -0.347 0.000 1.112 147 L HN 0.603 nan 8.230 nan 0.000 0.458 148 E N 0.334 120.608 120.200 0.124 0.000 2.231 148 E HA 0.185 4.535 4.350 -0.000 0.000 0.277 148 E C -0.842 175.967 176.600 0.347 0.000 0.999 148 E CA -0.791 55.733 56.400 0.207 0.000 0.827 148 E CB 1.453 31.232 29.700 0.132 0.000 1.101 148 E HN 0.354 nan 8.360 nan 0.000 0.393 149 D N 3.077 123.671 120.400 0.324 0.000 2.453 149 D HA 0.046 4.686 4.640 -0.000 0.000 0.223 149 D C 0.214 176.600 176.300 0.142 0.000 1.183 149 D CA -0.228 53.868 54.000 0.160 0.000 0.933 149 D CB 0.587 41.365 40.800 -0.037 0.000 1.038 149 D HN 0.444 nan 8.370 nan 0.000 0.513 150 T N 1.887 116.519 114.554 0.130 0.000 2.869 150 T HA -0.089 4.261 4.350 -0.000 0.000 0.270 150 T C 1.594 176.337 174.700 0.072 0.000 1.082 150 T CA 1.393 63.551 62.100 0.095 0.000 1.123 150 T CB 0.097 69.015 68.868 0.084 0.000 0.856 150 T HN 0.538 nan 8.240 nan 0.000 0.499 151 G N -1.103 107.737 108.800 0.067 0.000 2.986 151 G HA2 0.196 4.156 3.960 -0.000 0.000 0.213 151 G HA3 0.196 4.156 3.960 -0.000 0.000 0.213 151 G C 0.316 175.273 174.900 0.096 0.000 1.156 151 G CA -0.476 44.657 45.100 0.056 0.000 0.763 151 G HN 0.545 nan 8.290 nan 0.000 0.547 152 Y N 0.000 120.284 120.300 -0.027 0.000 2.660 152 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 152 Y CA 0.000 58.084 58.100 -0.027 0.000 1.940 152 Y CB 0.000 38.443 38.460 -0.029 0.000 1.050 152 Y HN 0.000 nan 8.280 nan 0.000 0.758