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 1ouu_1_D DATA FIRST_RESID 1 DATA SEQUENCE VEWTDAEKST ISAVWGKVNI DEIGPLALAR VLIVYPWTQR YFGSFGNVST DATA SEQUENCE PAAIMGNPKV AAHGKVVCGA LDKAVKNMGN ILATYKSLSE THANKLFVDP DATA SEQUENCE DNFRVLADVL TIVIAAKFGA SFTPEIQATW QKFMKVVVAA MGSRYF 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.878 176.094 -0.359 0.000 1.182 1 V CA 0.000 62.123 62.300 -0.294 0.000 1.235 1 V CB 0.000 31.535 31.823 -0.481 0.000 1.184 2 E N 1.654 121.634 120.200 -0.366 0.000 2.259 2 E HA 0.275 4.625 4.350 0.000 0.000 0.281 2 E C -1.593 174.768 176.600 -0.398 0.000 1.037 2 E CA 0.031 56.280 56.400 -0.251 0.000 0.854 2 E CB 0.764 30.374 29.700 -0.150 0.000 1.051 2 E HN 0.530 nan 8.360 nan 0.000 0.409 3 W N 1.587 122.885 121.300 -0.003 0.000 2.529 3 W HA 0.205 4.865 4.660 0.000 0.000 0.321 3 W C 0.645 177.165 176.519 0.000 0.000 1.047 3 W CA -0.683 56.663 57.345 0.001 0.000 1.216 3 W CB 1.599 31.060 29.460 0.001 0.000 1.357 3 W HN 0.338 nan 8.180 nan 0.000 0.489 4 T N -1.601 113.097 114.554 0.240 0.000 2.849 4 T HA 0.118 4.468 4.350 0.000 0.000 0.284 4 T C 0.693 175.480 174.700 0.146 0.000 1.004 4 T CA -0.394 61.792 62.100 0.143 0.000 1.021 4 T CB 1.243 70.166 68.868 0.092 0.000 1.013 4 T HN 0.343 nan 8.240 nan 0.000 0.527 5 D N 0.962 121.417 120.400 0.092 0.000 2.117 5 D HA -0.021 4.619 4.640 0.000 0.000 0.197 5 D C 2.318 178.654 176.300 0.059 0.000 0.987 5 D CA 1.659 55.698 54.000 0.065 0.000 0.829 5 D CB -0.729 40.098 40.800 0.045 0.000 0.961 5 D HN 0.742 nan 8.370 nan 0.000 0.460 6 A N 0.534 123.392 122.820 0.063 0.000 1.930 6 A HA -0.183 4.137 4.320 0.000 0.000 0.217 6 A C 2.107 179.736 177.584 0.074 0.000 1.175 6 A CA 1.564 53.636 52.037 0.058 0.000 0.627 6 A CB -0.519 18.512 19.000 0.052 0.000 0.815 6 A HN 0.196 nan 8.150 nan 0.000 0.443 7 E N -0.088 120.182 120.200 0.116 0.000 2.051 7 E HA -0.200 4.150 4.350 0.000 0.000 0.192 7 E C 1.998 178.648 176.600 0.083 0.000 0.991 7 E CA 1.553 58.054 56.400 0.168 0.000 0.799 7 E CB -0.077 29.818 29.700 0.326 0.000 0.748 7 E HN 0.595 nan 8.360 nan 0.000 0.449 8 K N -0.104 120.320 120.400 0.040 0.000 2.097 8 K HA -0.135 4.185 4.320 0.000 0.000 0.206 8 K C 2.388 178.935 176.600 -0.089 0.000 1.049 8 K CA 1.404 57.627 56.287 -0.107 0.000 0.933 8 K CB -0.161 32.291 32.500 -0.079 0.000 0.717 8 K HN 0.101 nan 8.250 nan 0.000 0.442 9 S N -0.002 115.686 115.700 -0.020 0.000 2.406 9 S HA -0.096 4.374 4.470 0.000 0.000 0.228 9 S C 1.968 176.578 174.600 0.017 0.000 1.020 9 S CA 1.499 59.698 58.200 -0.002 0.000 0.965 9 S CB -0.257 62.951 63.200 0.014 0.000 0.798 9 S HN 0.131 nan 8.310 nan 0.000 0.488 10 T N 2.934 117.508 114.554 0.032 0.000 2.777 10 T HA 0.075 4.425 4.350 0.000 0.000 0.266 10 T C 1.715 176.464 174.700 0.082 0.000 1.040 10 T CA 1.304 63.445 62.100 0.069 0.000 1.141 10 T CB -0.280 68.641 68.868 0.089 0.000 0.868 10 T HN 0.305 nan 8.240 nan 0.000 0.444 11 I N 2.257 122.831 120.570 0.008 0.000 2.142 11 I HA -0.134 4.037 4.170 0.000 0.000 0.240 11 I C 2.825 178.951 176.117 0.015 0.000 1.078 11 I CA 1.721 62.992 61.300 -0.049 0.000 1.343 11 I CB -1.641 36.113 38.000 -0.409 0.000 1.046 11 I HN 0.336 nan 8.210 nan 0.000 0.405 12 S N 1.230 116.914 115.700 -0.026 0.000 2.423 12 S HA -0.005 4.465 4.470 0.000 0.000 0.231 12 S C 2.175 176.843 174.600 0.113 0.000 1.014 12 S CA 0.799 59.035 58.200 0.059 0.000 0.965 12 S CB -0.417 62.789 63.200 0.011 0.000 0.785 12 S HN 0.377 nan 8.310 nan 0.000 0.495 13 A N 1.390 124.263 122.820 0.088 0.000 1.930 13 A HA 0.143 4.463 4.320 0.000 0.000 0.217 13 A C 2.371 180.042 177.584 0.145 0.000 1.175 13 A CA 1.416 53.507 52.037 0.089 0.000 0.627 13 A CB -0.968 18.074 19.000 0.070 0.000 0.815 13 A HN 0.438 nan 8.150 nan 0.000 0.443 14 V N -1.539 118.503 119.914 0.214 0.000 2.307 14 V HA -0.237 3.883 4.120 0.000 0.000 0.245 14 V C 2.204 178.501 176.094 0.338 0.000 1.045 14 V CA 1.606 64.093 62.300 0.311 0.000 1.024 14 V CB -0.804 31.179 31.823 0.266 0.000 0.651 14 V HN 0.841 nan 8.190 nan 0.000 0.449 15 W N 1.030 122.389 121.300 0.097 0.000 2.374 15 W HA -0.130 4.530 4.660 -0.000 0.000 0.288 15 W C 2.114 178.678 176.519 0.075 0.000 1.218 15 W CA 1.173 58.573 57.345 0.091 0.000 1.245 15 W CB -0.245 29.258 29.460 0.071 0.000 1.126 15 W HN 0.392 nan 8.180 nan 0.000 0.545 16 G N 0.787 109.638 108.800 0.085 0.000 2.462 16 G HA2 -0.296 3.664 3.960 0.000 0.000 0.220 16 G HA3 -0.296 3.664 3.960 0.000 0.000 0.220 16 G C 1.406 176.244 174.900 -0.103 0.000 1.121 16 G CA 0.829 45.910 45.100 -0.031 0.000 0.758 16 G HN 0.255 nan 8.290 nan 0.000 0.559 17 K N -0.455 119.890 120.400 -0.093 0.000 2.393 17 K HA 0.232 4.552 4.320 0.000 0.000 0.193 17 K C 0.169 176.684 176.600 -0.141 0.000 1.026 17 K CA -0.276 55.895 56.287 -0.194 0.000 1.064 17 K CB 0.878 33.078 32.500 -0.501 0.000 0.833 17 K HN 0.136 nan 8.250 nan 0.000 0.521 18 V N 2.601 122.433 119.914 -0.138 0.000 2.498 18 V HA 0.079 4.199 4.120 0.000 0.000 0.279 18 V C -0.296 175.590 176.094 -0.347 0.000 1.048 18 V CA -0.877 61.279 62.300 -0.239 0.000 0.967 18 V CB 1.003 32.522 31.823 -0.507 0.000 0.988 18 V HN 0.205 nan 8.190 nan 0.000 0.473 19 N N 4.180 122.742 118.700 -0.230 0.000 2.511 19 N HA 0.309 5.049 4.740 0.000 0.000 0.249 19 N C 0.545 175.952 175.510 -0.172 0.000 0.971 19 N CA -0.515 52.420 53.050 -0.192 0.000 0.938 19 N CB 1.122 39.535 38.487 -0.124 0.000 1.131 19 N HN 0.393 nan 8.380 nan 0.000 0.505 20 I N 2.806 123.263 120.570 -0.187 0.000 2.185 20 I HA -0.279 3.891 4.170 0.000 0.000 0.246 20 I C 1.217 177.305 176.117 -0.049 0.000 1.088 20 I CA 1.472 62.712 61.300 -0.100 0.000 1.347 20 I CB -0.415 37.557 38.000 -0.048 0.000 1.041 20 I HN 0.626 nan 8.210 nan 0.000 0.415 21 D N -0.639 119.729 120.400 -0.053 0.000 2.219 21 D HA -0.179 4.461 4.640 0.000 0.000 0.205 21 D C 2.169 178.446 176.300 -0.037 0.000 0.970 21 D CA 1.031 55.008 54.000 -0.037 0.000 0.851 21 D CB 0.021 40.798 40.800 -0.038 0.000 0.943 21 D HN 0.514 nan 8.370 nan 0.000 0.488 22 E N -0.328 119.843 120.200 -0.049 0.000 2.065 22 E HA -0.043 4.307 4.350 0.000 0.000 0.191 22 E C 1.683 178.264 176.600 -0.032 0.000 0.960 22 E CA 0.131 56.507 56.400 -0.040 0.000 0.824 22 E CB 0.169 29.841 29.700 -0.046 0.000 0.793 22 E HN 0.009 nan 8.360 nan 0.000 0.459 23 I N 1.540 122.085 120.570 -0.042 0.000 2.315 23 I HA -0.089 4.081 4.170 0.000 0.000 0.248 23 I C 2.280 178.404 176.117 0.011 0.000 1.117 23 I CA 1.372 62.658 61.300 -0.023 0.000 1.404 23 I CB -1.026 36.948 38.000 -0.043 0.000 1.071 23 I HN 0.263 nan 8.210 nan 0.000 0.419 24 G N 1.661 110.472 108.800 0.019 0.000 2.672 24 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 24 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 24 G C -0.395 174.524 174.900 0.031 0.000 1.238 24 G CA 1.252 46.377 45.100 0.042 0.000 0.791 24 G HN 0.287 nan 8.290 nan 0.000 0.606 25 P HA -0.027 nan 4.420 nan 0.000 0.215 25 P C 2.178 179.482 177.300 0.006 0.000 1.153 25 P CA 0.705 63.808 63.100 0.005 0.000 0.853 25 P CB -0.137 31.557 31.700 -0.009 0.000 0.788 26 L N -0.847 120.377 121.223 0.003 0.000 1.990 26 L HA -0.246 4.094 4.340 0.000 0.000 0.213 26 L C 2.512 179.390 176.870 0.014 0.000 1.072 26 L CA 2.027 56.868 54.840 0.002 0.000 0.755 26 L CB -1.329 40.726 42.059 -0.007 0.000 0.889 26 L HN -0.019 nan 8.230 nan 0.000 0.432 27 A N -0.185 122.653 122.820 0.031 0.000 1.858 27 A HA -0.236 4.084 4.320 0.000 0.000 0.216 27 A C 2.180 179.801 177.584 0.063 0.000 1.190 27 A CA 1.796 53.866 52.037 0.055 0.000 0.617 27 A CB -0.829 18.220 19.000 0.082 0.000 0.827 27 A HN 0.340 nan 8.150 nan 0.000 0.443 28 L N -0.274 120.985 121.223 0.060 0.000 2.083 28 L HA -0.066 4.274 4.340 0.000 0.000 0.209 28 L C 2.604 179.481 176.870 0.011 0.000 1.083 28 L CA 2.157 57.026 54.840 0.049 0.000 0.752 28 L CB -0.650 41.438 42.059 0.049 0.000 0.899 28 L HN 0.350 nan 8.230 nan 0.000 0.433 29 A N -0.629 122.195 122.820 0.007 0.000 1.898 29 A HA -0.209 4.111 4.320 0.000 0.000 0.216 29 A C 2.516 180.095 177.584 -0.008 0.000 1.181 29 A CA 1.627 53.660 52.037 -0.007 0.000 0.620 29 A CB -0.559 18.437 19.000 -0.007 0.000 0.819 29 A HN 0.467 nan 8.150 nan 0.000 0.442 30 R N -0.682 119.820 120.500 0.004 0.000 2.075 30 R HA -0.064 4.276 4.340 0.000 0.000 0.232 30 R C 1.986 178.289 176.300 0.005 0.000 1.126 30 R CA 1.430 57.528 56.100 -0.003 0.000 0.963 30 R CB -0.367 29.941 30.300 0.014 0.000 0.858 30 R HN 0.314 nan 8.270 nan 0.000 0.435 31 V N 1.120 121.070 119.914 0.059 0.000 2.287 31 V HA -0.257 3.863 4.120 0.000 0.000 0.248 31 V C 2.125 178.248 176.094 0.050 0.000 1.053 31 V CA 1.748 64.121 62.300 0.121 0.000 1.027 31 V CB -0.291 31.616 31.823 0.139 0.000 0.646 31 V HN 0.345 nan 8.190 nan 0.000 0.447 32 L N -1.110 120.117 121.223 0.007 0.000 2.291 32 L HA -0.091 4.249 4.340 0.000 0.000 0.214 32 L C 2.110 178.935 176.870 -0.075 0.000 1.120 32 L CA 1.213 56.040 54.840 -0.020 0.000 0.799 32 L CB -0.375 41.673 42.059 -0.017 0.000 0.925 32 L HN 0.291 nan 8.230 nan 0.000 0.446 33 I N -1.518 118.999 120.570 -0.089 0.000 2.385 33 I HA -0.136 4.034 4.170 0.000 0.000 0.244 33 I C 2.262 178.244 176.117 -0.225 0.000 1.089 33 I CA 0.516 61.744 61.300 -0.120 0.000 1.410 33 I CB -0.056 37.893 38.000 -0.085 0.000 1.117 33 I HN -0.100 nan 8.210 nan 0.000 0.429 34 V N -0.141 119.576 119.914 -0.328 0.000 2.515 34 V HA -0.201 3.919 4.120 0.000 0.000 0.250 34 V C 0.212 175.671 176.094 -1.058 0.000 1.058 34 V CA 1.384 63.291 62.300 -0.655 0.000 1.064 34 V CB -0.651 30.756 31.823 -0.692 0.000 0.675 34 V HN 0.331 nan 8.190 nan 0.000 0.461 35 Y N -0.337 119.719 120.300 -0.407 0.000 2.837 35 Y HA 0.400 4.950 4.550 -0.000 0.000 0.356 35 Y C -1.796 173.499 175.900 -1.010 0.000 1.035 35 Y CA -3.079 54.422 58.100 -0.999 0.000 1.165 35 Y CB 0.263 38.174 38.460 -0.915 0.000 1.147 35 Y HN 0.174 nan 8.280 nan 0.000 0.628 36 P HA -0.183 nan 4.420 nan 0.000 0.223 36 P C 1.014 178.232 177.300 -0.136 0.000 1.144 36 P CA 1.444 64.398 63.100 -0.244 0.000 0.783 36 P CB -0.127 31.527 31.700 -0.077 0.000 0.771 37 W N 0.091 121.447 121.300 0.095 0.000 2.699 37 W HA 0.007 4.667 4.660 -0.000 0.000 0.249 37 W C 1.415 177.956 176.519 0.035 0.000 1.280 37 W CA 1.238 58.603 57.345 0.033 0.000 1.345 37 W CB -2.364 27.108 29.460 0.020 0.000 1.128 37 W HN -0.089 nan 8.180 nan 0.000 0.642 38 T N -1.671 112.814 114.554 -0.116 0.000 3.007 38 T HA -0.157 4.193 4.350 0.000 0.000 0.270 38 T C 1.497 176.368 174.700 0.286 0.000 1.107 38 T CA 1.447 63.665 62.100 0.198 0.000 1.118 38 T CB -0.471 68.493 68.868 0.161 0.000 0.889 38 T HN 0.420 nan 8.240 nan 0.000 0.506 39 Q N 1.486 121.378 119.800 0.154 0.000 2.124 39 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 39 Q C 2.439 178.491 176.000 0.086 0.000 0.977 39 Q CA 1.629 57.541 55.803 0.182 0.000 0.850 39 Q CB -0.351 28.439 28.738 0.086 0.000 0.901 39 Q HN 0.751 nan 8.270 nan 0.000 0.429 40 R N -0.598 119.864 120.500 -0.064 0.000 2.249 40 R HA -0.163 4.177 4.340 0.000 0.000 0.230 40 R C 1.151 177.297 176.300 -0.257 0.000 1.121 40 R CA 1.435 57.433 56.100 -0.170 0.000 0.997 40 R CB -0.611 29.554 30.300 -0.225 0.000 0.867 40 R HN 0.228 nan 8.270 nan 0.000 0.465 41 Y N 0.158 120.345 120.300 -0.187 0.000 2.337 41 Y HA 0.115 4.665 4.550 0.000 0.000 0.293 41 Y C 0.368 175.895 175.900 -0.621 0.000 1.123 41 Y CA 0.049 57.893 58.100 -0.427 0.000 1.201 41 Y CB 0.001 38.056 38.460 -0.674 0.000 1.011 41 Y HN -0.068 nan 8.280 nan 0.000 0.545 42 F N 0.358 120.220 119.950 -0.147 0.000 2.499 42 F HA 0.346 4.873 4.527 0.000 0.000 0.353 42 F C 1.413 176.990 175.800 -0.372 0.000 1.196 42 F CA -0.799 56.883 58.000 -0.530 0.000 1.244 42 F CB 0.014 38.524 39.000 -0.816 0.000 1.577 42 F HN -0.035 nan 8.300 nan 0.000 0.614 43 G N 1.142 109.873 108.800 -0.116 0.000 2.552 43 G HA2 -0.297 3.663 3.960 0.000 0.000 0.216 43 G HA3 -0.297 3.663 3.960 0.000 0.000 0.216 43 G C 1.800 176.748 174.900 0.080 0.000 1.240 43 G CA 1.050 46.144 45.100 -0.011 0.000 0.796 43 G HN 0.544 nan 8.290 nan 0.000 0.568 44 S N 0.342 116.139 115.700 0.161 0.000 2.474 44 S HA -0.020 4.450 4.470 0.000 0.000 0.235 44 S C 2.016 176.847 174.600 0.386 0.000 0.997 44 S CA 0.934 59.288 58.200 0.258 0.000 0.949 44 S CB -0.480 62.884 63.200 0.273 0.000 0.766 44 S HN 0.128 nan 8.310 nan 0.000 0.517 45 F N 3.101 123.089 119.950 0.063 0.000 2.287 45 F HA 0.173 4.700 4.527 -0.000 0.000 0.301 45 F C 2.198 178.015 175.800 0.028 0.000 1.069 45 F CA 0.190 58.215 58.000 0.041 0.000 1.372 45 F CB -1.490 37.533 39.000 0.038 0.000 1.056 45 F HN 0.552 nan 8.300 nan 0.000 0.523 46 G N -0.092 108.834 108.800 0.210 0.000 2.603 46 G HA2 -0.332 3.628 3.960 0.000 0.000 0.245 46 G HA3 -0.332 3.628 3.960 0.000 0.000 0.245 46 G C -0.113 174.843 174.900 0.093 0.000 1.195 46 G CA -0.049 45.122 45.100 0.118 0.000 0.953 46 G HN 0.333 nan 8.290 nan 0.000 0.566 47 N N 0.638 119.376 118.700 0.064 0.000 2.602 47 N HA 0.515 5.255 4.740 0.000 0.000 0.238 47 N C 0.797 176.334 175.510 0.044 0.000 1.084 47 N CA 0.457 53.535 53.050 0.047 0.000 0.952 47 N CB 1.250 39.755 38.487 0.030 0.000 1.244 47 N HN 0.477 nan 8.380 nan 0.000 0.512 48 V N 1.636 121.581 119.914 0.052 0.000 3.660 48 V HA -0.054 4.066 4.120 0.000 0.000 0.276 48 V C 1.936 178.048 176.094 0.029 0.000 1.317 48 V CA 0.773 63.102 62.300 0.048 0.000 1.097 48 V CB -0.256 31.611 31.823 0.073 0.000 0.863 48 V HN 0.805 nan 8.190 nan 0.000 0.438 49 S N 1.152 116.868 115.700 0.027 0.000 2.428 49 S HA -0.163 4.307 4.470 0.000 0.000 0.240 49 S C 1.055 175.662 174.600 0.011 0.000 1.036 49 S CA 1.836 60.047 58.200 0.019 0.000 1.009 49 S CB -0.567 62.644 63.200 0.017 0.000 0.803 49 S HN 0.756 nan 8.310 nan 0.000 0.486 50 T N -4.226 110.333 114.554 0.007 0.000 2.841 50 T HA 0.616 4.966 4.350 0.000 0.000 0.296 50 T C -2.805 171.892 174.700 -0.004 0.000 1.166 50 T CA -1.598 60.502 62.100 0.000 0.000 1.007 50 T CB 1.516 70.384 68.868 -0.000 0.000 1.253 50 T HN -0.154 nan 8.240 nan 0.000 0.511 51 P HA 0.037 nan 4.420 nan 0.000 0.216 51 P C 1.618 178.911 177.300 -0.012 0.000 1.153 51 P CA 1.533 64.623 63.100 -0.017 0.000 0.848 51 P CB -0.346 31.341 31.700 -0.022 0.000 0.787 52 A N 0.088 122.903 122.820 -0.009 0.000 1.898 52 A HA -0.049 4.271 4.320 0.000 0.000 0.216 52 A C 2.355 179.936 177.584 -0.005 0.000 1.181 52 A CA 2.044 54.076 52.037 -0.007 0.000 0.620 52 A CB -1.564 17.432 19.000 -0.006 0.000 0.819 52 A HN 0.191 nan 8.150 nan 0.000 0.442 53 A N 0.024 122.844 122.820 -0.001 0.000 1.858 53 A HA -0.073 4.247 4.320 0.000 0.000 0.216 53 A C 2.138 179.725 177.584 0.005 0.000 1.190 53 A CA 1.540 53.579 52.037 0.004 0.000 0.617 53 A CB -0.632 18.375 19.000 0.010 0.000 0.827 53 A HN 0.475 nan 8.150 nan 0.000 0.443 54 I N -0.873 119.700 120.570 0.005 0.000 2.113 54 I HA -0.288 3.882 4.170 0.000 0.000 0.238 54 I C 2.637 178.752 176.117 -0.003 0.000 1.070 54 I CA 1.356 62.659 61.300 0.006 0.000 1.332 54 I CB -0.321 37.679 38.000 -0.001 0.000 1.044 54 I HN 0.232 nan 8.210 nan 0.000 0.402 55 M N 0.299 119.894 119.600 -0.008 0.000 2.144 55 M HA -0.138 4.342 4.480 0.000 0.000 0.260 55 M C 2.160 178.452 176.300 -0.013 0.000 1.067 55 M CA 1.751 57.044 55.300 -0.011 0.000 1.095 55 M CB -1.843 30.749 32.600 -0.013 0.000 1.365 55 M HN 0.330 nan 8.290 nan 0.000 0.406 56 G N -0.395 108.398 108.800 -0.011 0.000 2.985 56 G HA2 -0.083 3.877 3.960 0.000 0.000 0.209 56 G HA3 -0.083 3.877 3.960 0.000 0.000 0.209 56 G C 0.639 175.528 174.900 -0.018 0.000 1.165 56 G CA -0.199 44.893 45.100 -0.014 0.000 0.776 56 G HN 0.373 nan 8.290 nan 0.000 0.541 57 N N 1.054 119.744 118.700 -0.017 0.000 2.458 57 N HA 0.159 4.899 4.740 0.000 0.000 0.270 57 N C -1.452 174.026 175.510 -0.053 0.000 1.102 57 N CA -1.591 51.442 53.050 -0.028 0.000 0.967 57 N CB 2.470 40.950 38.487 -0.010 0.000 1.078 57 N HN -0.059 nan 8.380 nan 0.000 0.471 58 P HA 0.030 nan 4.420 nan 0.000 0.226 58 P C 0.749 177.961 177.300 -0.146 0.000 1.161 58 P CA 0.885 63.934 63.100 -0.085 0.000 0.804 58 P CB 0.654 32.314 31.700 -0.067 0.000 0.829 59 K N -0.368 119.898 120.400 -0.222 0.000 2.228 59 K HA 0.010 4.330 4.320 0.000 0.000 0.202 59 K C 1.944 178.195 176.600 -0.581 0.000 1.051 59 K CA 0.566 56.575 56.287 -0.464 0.000 0.960 59 K CB -0.274 31.879 32.500 -0.579 0.000 0.743 59 K HN -0.083 nan 8.250 nan 0.000 0.458 60 V N 1.045 120.777 119.914 -0.303 0.000 2.283 60 V HA -0.227 3.893 4.120 0.000 0.000 0.243 60 V C 2.236 178.299 176.094 -0.052 0.000 1.039 60 V CA 1.931 64.178 62.300 -0.089 0.000 1.016 60 V CB -0.591 31.230 31.823 -0.004 0.000 0.650 60 V HN 0.352 nan 8.190 nan 0.000 0.449 61 A N 0.417 123.199 122.820 -0.063 0.000 1.881 61 A HA -0.342 3.978 4.320 0.000 0.000 0.219 61 A C 2.434 179.999 177.584 -0.032 0.000 1.215 61 A CA 3.160 55.173 52.037 -0.040 0.000 0.648 61 A CB -1.240 17.732 19.000 -0.046 0.000 0.832 61 A HN 0.662 nan 8.150 nan 0.000 0.455 62 A N -1.750 121.036 122.820 -0.056 0.000 1.908 62 A HA -0.220 4.100 4.320 0.000 0.000 0.218 62 A C 2.057 179.642 177.584 0.002 0.000 1.181 62 A CA 2.313 54.326 52.037 -0.040 0.000 0.627 62 A CB -0.904 18.053 19.000 -0.071 0.000 0.818 62 A HN 0.813 nan 8.150 nan 0.000 0.445 63 H N -0.540 118.497 119.070 -0.055 0.000 2.457 63 H HA 0.043 4.599 4.556 0.000 0.000 0.294 63 H C 2.110 177.486 175.328 0.080 0.000 1.064 63 H CA 1.396 57.487 56.048 0.071 0.000 1.330 63 H CB -0.384 29.524 29.762 0.242 0.000 1.395 63 H HN 0.370 nan 8.280 nan 0.000 0.541 64 G N 0.124 108.943 108.800 0.032 0.000 2.422 64 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 64 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 64 G C 1.567 176.464 174.900 -0.005 0.000 1.146 64 G CA 0.720 45.831 45.100 0.018 0.000 0.769 64 G HN 0.372 nan 8.290 nan 0.000 0.547 65 K N -0.240 120.150 120.400 -0.017 0.000 2.228 65 K HA 0.145 4.466 4.320 0.000 0.000 0.202 65 K C 2.508 179.096 176.600 -0.021 0.000 1.051 65 K CA 0.284 56.570 56.287 -0.002 0.000 0.960 65 K CB 0.009 32.507 32.500 -0.004 0.000 0.743 65 K HN 0.175 nan 8.250 nan 0.000 0.458 66 V N 0.884 120.739 119.914 -0.097 0.000 2.295 66 V HA -0.237 3.883 4.120 0.000 0.000 0.246 66 V C 2.160 178.177 176.094 -0.128 0.000 1.049 66 V CA 1.533 63.753 62.300 -0.133 0.000 1.024 66 V CB -0.235 31.445 31.823 -0.238 0.000 0.648 66 V HN 0.074 nan 8.190 nan 0.000 0.447 67 V N -1.081 118.719 119.914 -0.191 0.000 2.332 67 V HA -0.327 3.793 4.120 0.000 0.000 0.248 67 V C 2.498 178.625 176.094 0.054 0.000 1.055 67 V CA 2.341 64.604 62.300 -0.062 0.000 1.038 67 V CB -0.752 31.062 31.823 -0.016 0.000 0.651 67 V HN 0.663 nan 8.190 nan 0.000 0.450 68 C N 0.577 119.949 119.300 0.120 0.000 2.435 68 C HA -0.026 4.435 4.460 0.000 0.000 0.279 68 C C 2.876 178.042 174.990 0.294 0.000 1.321 68 C CA 0.700 59.889 59.018 0.285 0.000 1.752 68 C CB -1.631 26.281 27.740 0.287 0.000 1.959 68 C HN 0.699 nan 8.230 nan 0.000 0.500 69 G N 0.225 109.124 108.800 0.165 0.000 2.422 69 G HA2 -0.004 3.956 3.960 0.000 0.000 0.218 69 G HA3 -0.004 3.956 3.960 0.000 0.000 0.218 69 G C 1.840 176.808 174.900 0.113 0.000 1.140 69 G CA 0.950 46.140 45.100 0.149 0.000 0.775 69 G HN 0.596 nan 8.290 nan 0.000 0.545 70 A N 0.538 123.390 122.820 0.053 0.000 1.930 70 A HA 0.117 4.437 4.320 0.000 0.000 0.217 70 A C 2.272 179.913 177.584 0.094 0.000 1.175 70 A CA 1.110 53.144 52.037 -0.005 0.000 0.627 70 A CB -0.314 18.593 19.000 -0.156 0.000 0.815 70 A HN 0.275 nan 8.150 nan 0.000 0.443 71 L N 0.166 121.434 121.223 0.074 0.000 2.141 71 L HA -0.137 4.203 4.340 0.000 0.000 0.209 71 L C 1.977 178.724 176.870 -0.205 0.000 1.094 71 L CA 2.249 57.067 54.840 -0.037 0.000 0.763 71 L CB -1.388 40.582 42.059 -0.148 0.000 0.908 71 L HN 0.597 nan 8.230 nan 0.000 0.437 72 D N -0.417 119.975 120.400 -0.013 0.000 2.144 72 D HA -0.189 4.451 4.640 0.000 0.000 0.200 72 D C 2.021 178.325 176.300 0.006 0.000 0.978 72 D CA 1.064 55.089 54.000 0.042 0.000 0.833 72 D CB 0.258 41.316 40.800 0.430 0.000 0.961 72 D HN 0.277 nan 8.370 nan 0.000 0.470 73 K N 0.288 120.727 120.400 0.065 0.000 2.097 73 K HA -0.001 4.319 4.320 0.000 0.000 0.205 73 K C 2.196 178.815 176.600 0.032 0.000 1.050 73 K CA 1.103 57.433 56.287 0.072 0.000 0.938 73 K CB -0.142 32.433 32.500 0.124 0.000 0.718 73 K HN 0.102 nan 8.250 nan 0.000 0.442 74 A N 1.373 124.213 122.820 0.033 0.000 1.877 74 A HA -0.114 4.206 4.320 0.000 0.000 0.216 74 A C 2.457 180.014 177.584 -0.046 0.000 1.186 74 A CA 1.490 53.495 52.037 -0.053 0.000 0.620 74 A CB -0.812 18.125 19.000 -0.106 0.000 0.822 74 A HN 0.077 nan 8.150 nan 0.000 0.443 75 V N -0.119 119.698 119.914 -0.161 0.000 2.392 75 V HA -0.270 3.850 4.120 0.000 0.000 0.249 75 V C 2.479 178.443 176.094 -0.218 0.000 1.059 75 V CA 2.465 64.545 62.300 -0.366 0.000 1.051 75 V CB -0.709 30.779 31.823 -0.559 0.000 0.658 75 V HN 0.506 nan 8.190 nan 0.000 0.455 76 K N 0.244 120.578 120.400 -0.110 0.000 2.057 76 K HA -0.011 4.309 4.320 0.000 0.000 0.206 76 K C 1.451 178.013 176.600 -0.064 0.000 1.050 76 K CA 0.969 57.224 56.287 -0.054 0.000 0.935 76 K CB -0.083 32.416 32.500 -0.001 0.000 0.715 76 K HN 0.346 nan 8.250 nan 0.000 0.439 77 N N 0.438 119.098 118.700 -0.065 0.000 2.453 77 N HA 0.094 4.834 4.740 0.000 0.000 0.270 77 N C 0.202 175.660 175.510 -0.087 0.000 1.195 77 N CA -0.004 53.011 53.050 -0.059 0.000 0.902 77 N CB 0.362 38.829 38.487 -0.033 0.000 1.186 77 N HN 0.177 nan 8.380 nan 0.000 0.510 78 M N -0.520 118.990 119.600 -0.150 0.000 2.514 78 M HA -0.133 4.347 4.480 0.000 0.000 0.259 78 M C 1.775 178.042 176.300 -0.054 0.000 1.073 78 M CA 1.265 56.434 55.300 -0.218 0.000 1.049 78 M CB 0.087 32.358 32.600 -0.548 0.000 1.392 78 M HN 0.229 nan 8.290 nan 0.000 0.466 79 G N -0.734 108.067 108.800 0.001 0.000 2.490 79 G HA2 -0.057 3.903 3.960 0.000 0.000 0.211 79 G HA3 -0.057 3.903 3.960 0.000 0.000 0.211 79 G C 0.971 175.894 174.900 0.038 0.000 1.159 79 G CA 0.053 45.194 45.100 0.067 0.000 0.819 79 G HN 0.338 nan 8.290 nan 0.000 0.539 80 N N 0.728 119.427 118.700 -0.001 0.000 2.451 80 N HA 0.236 4.976 4.740 0.000 0.000 0.264 80 N C 1.483 176.960 175.510 -0.055 0.000 1.167 80 N CA -0.132 52.911 53.050 -0.011 0.000 0.898 80 N CB 0.612 39.099 38.487 -0.001 0.000 1.176 80 N HN 0.294 nan 8.380 nan 0.000 0.507 81 I N -0.061 120.450 120.570 -0.099 0.000 2.286 81 I HA -0.231 3.939 4.170 0.000 0.000 0.248 81 I C 2.150 178.124 176.117 -0.239 0.000 1.115 81 I CA 0.974 62.111 61.300 -0.272 0.000 1.392 81 I CB 0.040 37.816 38.000 -0.373 0.000 1.065 81 I HN 0.207 nan 8.210 nan 0.000 0.418 82 L N 0.500 121.654 121.223 -0.115 0.000 2.083 82 L HA -0.198 4.142 4.340 0.000 0.000 0.209 82 L C 2.832 179.699 176.870 -0.005 0.000 1.083 82 L CA 1.337 56.142 54.840 -0.059 0.000 0.752 82 L CB -0.492 41.551 42.059 -0.027 0.000 0.899 82 L HN 0.275 nan 8.230 nan 0.000 0.433 83 A N -0.644 122.175 122.820 -0.002 0.000 1.872 83 A HA -0.180 4.140 4.320 0.000 0.000 0.214 83 A C 2.274 179.890 177.584 0.053 0.000 1.187 83 A CA 2.079 54.131 52.037 0.025 0.000 0.614 83 A CB -0.913 18.097 19.000 0.017 0.000 0.826 83 A HN 0.354 nan 8.150 nan 0.000 0.442 84 T N -0.831 113.756 114.554 0.055 0.000 2.685 84 T HA -0.179 4.171 4.350 0.000 0.000 0.268 84 T C 0.892 175.768 174.700 0.294 0.000 1.034 84 T CA 1.762 63.949 62.100 0.146 0.000 1.149 84 T CB -0.430 68.509 68.868 0.119 0.000 0.860 84 T HN 0.479 nan 8.240 nan 0.000 0.449 85 Y N 1.025 121.294 120.300 -0.052 0.000 2.718 85 Y HA 0.364 4.914 4.550 0.000 0.000 0.322 85 Y C 1.576 177.440 175.900 -0.060 0.000 1.122 85 Y CA -1.131 56.926 58.100 -0.070 0.000 1.348 85 Y CB -0.123 38.265 38.460 -0.120 0.000 1.174 85 Y HN -0.024 nan 8.280 nan 0.000 0.523 86 K N -0.131 120.323 120.400 0.091 0.000 2.116 86 K HA -0.029 4.292 4.320 0.000 0.000 0.203 86 K C 1.807 178.413 176.600 0.009 0.000 1.052 86 K CA 1.128 57.441 56.287 0.043 0.000 0.952 86 K CB -0.149 32.374 32.500 0.038 0.000 0.729 86 K HN 0.289 nan 8.250 nan 0.000 0.446 87 S N 1.287 116.988 115.700 0.002 0.000 2.436 87 S HA 0.023 4.493 4.470 0.000 0.000 0.228 87 S C 2.112 176.695 174.600 -0.029 0.000 1.014 87 S CA 0.449 58.638 58.200 -0.018 0.000 0.950 87 S CB -0.138 63.055 63.200 -0.013 0.000 0.784 87 S HN 0.119 nan 8.310 nan 0.000 0.504 88 L N 1.146 122.345 121.223 -0.039 0.000 2.072 88 L HA -0.046 4.294 4.340 0.000 0.000 0.205 88 L C 2.892 179.799 176.870 0.061 0.000 1.079 88 L CA 1.190 56.019 54.840 -0.019 0.000 0.752 88 L CB -0.447 41.477 42.059 -0.226 0.000 0.906 88 L HN 0.379 nan 8.230 nan 0.000 0.436 89 S N -0.248 115.431 115.700 -0.034 0.000 2.356 89 S HA -0.218 4.252 4.470 0.000 0.000 0.223 89 S C 1.751 176.289 174.600 -0.102 0.000 1.032 89 S CA 1.518 59.691 58.200 -0.045 0.000 1.005 89 S CB -0.080 63.101 63.200 -0.032 0.000 0.867 89 S HN 0.414 nan 8.310 nan 0.000 0.449 90 E N 0.134 120.274 120.200 -0.099 0.000 2.085 90 E HA -0.144 4.206 4.350 0.000 0.000 0.194 90 E C 2.367 178.854 176.600 -0.188 0.000 0.994 90 E CA 1.757 58.066 56.400 -0.150 0.000 0.801 90 E CB -0.362 29.283 29.700 -0.091 0.000 0.743 90 E HN 0.834 nan 8.360 nan 0.000 0.453 91 T N -1.423 113.050 114.554 -0.135 0.000 2.777 91 T HA -0.185 4.165 4.350 0.000 0.000 0.266 91 T C 1.639 176.166 174.700 -0.289 0.000 1.040 91 T CA 1.523 63.497 62.100 -0.210 0.000 1.141 91 T CB -0.475 68.275 68.868 -0.196 0.000 0.868 91 T HN 0.191 nan 8.240 nan 0.000 0.444 92 H N 1.497 120.464 119.070 -0.172 0.000 2.387 92 H HA 0.342 4.898 4.556 0.000 0.000 0.299 92 H C 2.613 177.808 175.328 -0.221 0.000 1.090 92 H CA 1.565 57.561 56.048 -0.086 0.000 1.332 92 H CB -0.448 29.407 29.762 0.155 0.000 1.386 92 H HN 0.588 nan 8.280 nan 0.000 0.516 93 A N 0.670 123.249 122.820 -0.402 0.000 1.843 93 A HA -0.095 4.225 4.320 0.000 0.000 0.213 93 A C 1.954 179.151 177.584 -0.646 0.000 1.202 93 A CA 1.393 52.997 52.037 -0.722 0.000 0.607 93 A CB -0.081 18.162 19.000 -1.262 0.000 0.847 93 A HN 0.363 nan 8.150 nan 0.000 0.445 94 N N -0.974 117.373 118.700 -0.589 0.000 2.422 94 N HA 0.017 4.757 4.740 0.000 0.000 0.181 94 N C 1.383 176.350 175.510 -0.905 0.000 1.080 94 N CA 0.489 53.156 53.050 -0.640 0.000 0.893 94 N CB 0.253 38.587 38.487 -0.256 0.000 0.973 94 N HN 0.358 nan 8.380 nan 0.000 0.456 95 K N 0.693 120.648 120.400 -0.742 0.000 2.262 95 K HA 0.259 4.579 4.320 0.000 0.000 0.200 95 K C 1.769 178.031 176.600 -0.563 0.000 1.058 95 K CA 0.202 56.181 56.287 -0.513 0.000 0.974 95 K CB 0.439 32.764 32.500 -0.292 0.000 0.910 95 K HN 0.070 nan 8.250 nan 0.000 0.484 96 L N -0.524 120.361 121.223 -0.564 0.000 2.354 96 L HA 0.147 4.487 4.340 0.000 0.000 0.212 96 L C -0.018 176.771 176.870 -0.136 0.000 1.091 96 L CA 0.052 54.710 54.840 -0.304 0.000 0.828 96 L CB -0.099 41.770 42.059 -0.318 0.000 0.973 96 L HN -0.016 nan 8.230 nan 0.000 0.461 97 F N -0.643 119.301 119.950 -0.010 0.000 3.074 97 F HA -0.183 4.344 4.527 0.000 0.000 0.287 97 F C 0.129 175.979 175.800 0.083 0.000 0.932 97 F CA -0.198 57.833 58.000 0.053 0.000 0.995 97 F CB -2.360 36.679 39.000 0.065 0.000 0.966 97 F HN -0.221 nan 8.300 nan 0.000 0.721 98 V N 1.050 120.992 119.914 0.045 0.000 2.455 98 V HA 0.041 4.161 4.120 0.000 0.000 0.273 98 V C 0.904 176.939 176.094 -0.099 0.000 1.045 98 V CA -0.701 61.418 62.300 -0.300 0.000 0.976 98 V CB 1.190 32.739 31.823 -0.458 0.000 0.993 98 V HN 0.296 nan 8.190 nan 0.000 0.475 99 D N 8.250 128.617 120.400 -0.056 0.000 2.487 99 D HA 0.013 4.653 4.640 0.000 0.000 0.243 99 D C -1.459 174.610 176.300 -0.385 0.000 1.154 99 D CA -1.034 52.922 54.000 -0.072 0.000 0.876 99 D CB 1.793 42.606 40.800 0.023 0.000 1.161 99 D HN 0.307 nan 8.370 nan 0.000 0.478 100 P HA -0.065 nan 4.420 nan 0.000 0.234 100 P C 0.562 177.540 177.300 -0.537 0.000 1.167 100 P CA 0.454 63.111 63.100 -0.739 0.000 0.763 100 P CB 0.405 31.640 31.700 -0.775 0.000 0.835 101 D N -0.423 119.767 120.400 -0.350 0.000 2.234 101 D HA -0.056 4.584 4.640 0.000 0.000 0.205 101 D C 1.591 177.760 176.300 -0.219 0.000 0.962 101 D CA 0.554 54.429 54.000 -0.209 0.000 0.855 101 D CB -0.373 40.354 40.800 -0.121 0.000 0.951 101 D HN 0.103 nan 8.370 nan 0.000 0.500 102 N N 0.520 119.021 118.700 -0.332 0.000 2.348 102 N HA -0.141 4.599 4.740 0.000 0.000 0.185 102 N C 1.564 176.934 175.510 -0.234 0.000 1.019 102 N CA 0.534 53.425 53.050 -0.265 0.000 0.880 102 N CB -0.281 38.036 38.487 -0.283 0.000 0.965 102 N HN 0.226 nan 8.380 nan 0.000 0.437 103 F N 1.290 121.188 119.950 -0.085 0.000 2.186 103 F HA 0.004 4.531 4.527 0.000 0.000 0.299 103 F C 2.505 178.258 175.800 -0.077 0.000 1.090 103 F CA 0.571 58.516 58.000 -0.092 0.000 1.307 103 F CB -0.622 38.298 39.000 -0.134 0.000 1.019 103 F HN 0.014 nan 8.300 nan 0.000 0.489 104 R N 0.611 121.147 120.500 0.060 0.000 2.090 104 R HA -0.074 4.266 4.340 0.000 0.000 0.228 104 R C 2.126 178.419 176.300 -0.012 0.000 1.110 104 R CA 0.995 57.103 56.100 0.014 0.000 0.973 104 R CB -0.413 29.878 30.300 -0.014 0.000 0.869 104 R HN 0.189 nan 8.270 nan 0.000 0.440 105 V N 1.843 121.715 119.914 -0.070 0.000 2.287 105 V HA -0.278 3.842 4.120 0.000 0.000 0.248 105 V C 2.461 178.538 176.094 -0.028 0.000 1.053 105 V CA 1.819 64.024 62.300 -0.158 0.000 1.027 105 V CB -0.517 31.108 31.823 -0.331 0.000 0.646 105 V HN 0.355 nan 8.190 nan 0.000 0.447 106 L N 0.126 121.371 121.223 0.037 0.000 1.989 106 L HA -0.187 4.153 4.340 0.000 0.000 0.211 106 L C 2.591 179.527 176.870 0.111 0.000 1.071 106 L CA 2.030 56.933 54.840 0.105 0.000 0.749 106 L CB -0.589 41.561 42.059 0.151 0.000 0.890 106 L HN 0.312 nan 8.230 nan 0.000 0.431 107 A N -0.553 122.322 122.820 0.090 0.000 1.948 107 A HA -0.290 4.030 4.320 0.000 0.000 0.220 107 A C 1.878 179.541 177.584 0.131 0.000 1.177 107 A CA 2.253 54.342 52.037 0.086 0.000 0.636 107 A CB -0.777 18.235 19.000 0.020 0.000 0.815 107 A HN 0.555 nan 8.150 nan 0.000 0.449 108 D N -0.740 119.724 120.400 0.107 0.000 2.123 108 D HA -0.054 4.586 4.640 0.000 0.000 0.200 108 D C 2.035 178.423 176.300 0.146 0.000 0.976 108 D CA 1.200 55.276 54.000 0.127 0.000 0.831 108 D CB -0.298 40.557 40.800 0.091 0.000 0.974 108 D HN 0.201 nan 8.370 nan 0.000 0.469 109 V N 1.395 121.396 119.914 0.145 0.000 2.427 109 V HA -0.138 3.982 4.120 0.000 0.000 0.248 109 V C 2.448 178.613 176.094 0.118 0.000 1.051 109 V CA 0.803 63.188 62.300 0.142 0.000 1.048 109 V CB -0.271 31.651 31.823 0.165 0.000 0.666 109 V HN 0.281 nan 8.190 nan 0.000 0.456 110 L N 0.019 121.331 121.223 0.148 0.000 2.079 110 L HA -0.194 4.146 4.340 0.000 0.000 0.210 110 L C 2.396 179.343 176.870 0.129 0.000 1.081 110 L CA 2.440 57.376 54.840 0.161 0.000 0.752 110 L CB -0.813 41.395 42.059 0.248 0.000 0.896 110 L HN 0.403 nan 8.230 nan 0.000 0.433 111 T N 0.555 115.236 114.554 0.211 0.000 2.746 111 T HA -0.147 4.204 4.350 0.000 0.000 0.267 111 T C 1.963 176.626 174.700 -0.062 0.000 1.039 111 T CA 1.576 63.774 62.100 0.164 0.000 1.142 111 T CB -0.191 68.910 68.868 0.389 0.000 0.866 111 T HN 0.330 nan 8.240 nan 0.000 0.444 112 I N 0.863 121.439 120.570 0.011 0.000 2.361 112 I HA -0.128 4.042 4.170 0.000 0.000 0.251 112 I C 2.376 178.437 176.117 -0.094 0.000 1.133 112 I CA 0.771 62.059 61.300 -0.022 0.000 1.413 112 I CB -0.429 37.594 38.000 0.039 0.000 1.073 112 I HN 0.102 nan 8.210 nan 0.000 0.424 113 V N 1.013 120.871 119.914 -0.094 0.000 2.358 113 V HA -0.242 3.878 4.120 0.000 0.000 0.246 113 V C 2.295 178.251 176.094 -0.230 0.000 1.047 113 V CA 1.714 63.949 62.300 -0.110 0.000 1.035 113 V CB -0.320 31.469 31.823 -0.057 0.000 0.658 113 V HN 0.334 nan 8.190 nan 0.000 0.452 114 I N 0.270 120.592 120.570 -0.414 0.000 2.394 114 I HA -0.203 3.967 4.170 0.000 0.000 0.251 114 I C 2.596 178.163 176.117 -0.916 0.000 1.136 114 I CA 1.254 62.074 61.300 -0.799 0.000 1.425 114 I CB -0.439 36.859 38.000 -1.171 0.000 1.079 114 I HN 0.301 nan 8.210 nan 0.000 0.425 115 A N 0.742 123.092 122.820 -0.783 0.000 1.873 115 A HA -0.121 4.199 4.320 0.000 0.000 0.215 115 A C 2.544 180.028 177.584 -0.165 0.000 1.186 115 A CA 1.665 53.382 52.037 -0.533 0.000 0.616 115 A CB -0.809 18.050 19.000 -0.235 0.000 0.823 115 A HN 0.398 nan 8.150 nan 0.000 0.442 116 A N -0.444 122.301 122.820 -0.125 0.000 1.972 116 A HA -0.140 4.180 4.320 0.000 0.000 0.219 116 A C 2.066 179.641 177.584 -0.014 0.000 1.169 116 A CA 2.353 54.365 52.037 -0.042 0.000 0.635 116 A CB -0.352 18.627 19.000 -0.036 0.000 0.810 116 A HN 0.445 nan 8.150 nan 0.000 0.446 117 K N -0.934 119.451 120.400 -0.025 0.000 2.031 117 K HA 0.004 4.324 4.320 0.000 0.000 0.205 117 K C 1.228 177.959 176.600 0.219 0.000 1.049 117 K CA 1.437 57.772 56.287 0.081 0.000 0.939 117 K CB -0.448 32.116 32.500 0.107 0.000 0.717 117 K HN 0.336 nan 8.250 nan 0.000 0.438 118 F N 0.376 120.233 119.950 -0.155 0.000 2.664 118 F HA 0.314 4.841 4.527 0.000 0.000 0.296 118 F C 1.614 177.403 175.800 -0.018 0.000 1.125 118 F CA 0.201 58.148 58.000 -0.088 0.000 1.444 118 F CB -0.808 38.134 39.000 -0.097 0.000 1.114 118 F HN 0.272 nan 8.300 nan 0.000 0.576 119 G N 0.990 109.890 108.800 0.166 0.000 2.574 119 G HA2 -0.294 3.666 3.960 0.000 0.000 0.282 119 G HA3 -0.294 3.666 3.960 0.000 0.000 0.282 119 G C 1.383 176.381 174.900 0.164 0.000 1.257 119 G CA 0.650 45.823 45.100 0.122 0.000 0.956 119 G HN 0.591 nan 8.290 nan 0.000 0.560 120 A N -0.561 122.326 122.820 0.112 0.000 2.194 120 A HA 0.105 4.426 4.320 0.000 0.000 0.220 120 A C 2.580 180.236 177.584 0.119 0.000 1.162 120 A CA 3.208 55.308 52.037 0.104 0.000 0.674 120 A CB -0.742 18.295 19.000 0.062 0.000 0.789 120 A HN 2.094 nan 8.150 nan 0.000 0.470 121 S N -2.006 113.780 115.700 0.145 0.000 2.562 121 S HA 0.141 4.611 4.470 0.000 0.000 0.221 121 S C 0.412 175.164 174.600 0.253 0.000 0.975 121 S CA -0.208 58.077 58.200 0.142 0.000 0.918 121 S CB -0.362 62.886 63.200 0.081 0.000 0.772 121 S HN 0.370 nan 8.310 nan 0.000 0.531 122 F N 5.107 125.137 119.950 0.132 0.000 2.567 122 F HA 0.339 4.866 4.527 0.000 0.000 0.352 122 F C 0.727 176.566 175.800 0.064 0.000 1.229 122 F CA -1.121 56.941 58.000 0.103 0.000 1.228 122 F CB -0.677 38.343 39.000 0.033 0.000 1.568 122 F HN 0.142 nan 8.300 nan 0.000 0.634 123 T N 2.859 117.343 114.554 -0.116 0.000 2.849 123 T HA 0.294 4.644 4.350 0.000 0.000 0.284 123 T C -1.686 172.877 174.700 -0.227 0.000 1.004 123 T CA -1.716 60.314 62.100 -0.117 0.000 1.021 123 T CB 1.313 70.155 68.868 -0.044 0.000 1.013 123 T HN 0.165 nan 8.240 nan 0.000 0.527 124 P HA -0.160 nan 4.420 nan 0.000 0.216 124 P C 1.324 178.563 177.300 -0.101 0.000 1.157 124 P CA 1.273 64.315 63.100 -0.097 0.000 0.880 124 P CB 0.032 31.710 31.700 -0.037 0.000 0.791 125 E N -0.798 119.359 120.200 -0.070 0.000 2.058 125 E HA -0.157 4.193 4.350 0.000 0.000 0.194 125 E C 2.076 178.652 176.600 -0.039 0.000 0.997 125 E CA 1.089 57.467 56.400 -0.036 0.000 0.801 125 E CB -1.088 28.603 29.700 -0.016 0.000 0.746 125 E HN 0.262 nan 8.360 nan 0.000 0.450 126 I N 0.533 121.044 120.570 -0.099 0.000 2.163 126 I HA -0.305 3.865 4.170 0.000 0.000 0.240 126 I C 2.687 178.718 176.117 -0.144 0.000 1.081 126 I CA 1.236 62.483 61.300 -0.088 0.000 1.353 126 I CB -0.266 37.669 38.000 -0.108 0.000 1.054 126 I HN 0.164 nan 8.210 nan 0.000 0.407 127 Q N 1.060 120.570 119.800 -0.484 0.000 2.096 127 Q HA -0.306 4.034 4.340 0.000 0.000 0.208 127 Q C 2.275 178.290 176.000 0.025 0.000 0.993 127 Q CA 2.379 57.935 55.803 -0.412 0.000 0.862 127 Q CB -0.173 28.305 28.738 -0.434 0.000 0.915 127 Q HN 0.573 nan 8.270 nan 0.000 0.416 128 A N -0.087 122.734 122.820 0.001 0.000 1.908 128 A HA -0.198 4.122 4.320 0.000 0.000 0.218 128 A C 2.205 179.862 177.584 0.122 0.000 1.181 128 A CA 2.169 54.242 52.037 0.059 0.000 0.627 128 A CB -1.077 17.941 19.000 0.030 0.000 0.818 128 A HN 0.607 nan 8.150 nan 0.000 0.445 129 T N -3.269 111.378 114.554 0.155 0.000 3.067 129 T HA -0.100 4.250 4.350 0.000 0.000 0.257 129 T C 1.594 176.487 174.700 0.321 0.000 1.105 129 T CA 0.989 63.228 62.100 0.231 0.000 1.104 129 T CB -0.362 68.642 68.868 0.226 0.000 0.925 129 T HN 0.630 nan 8.240 nan 0.000 0.498 130 W N 1.254 122.645 121.300 0.152 0.000 2.381 130 W HA -0.134 4.526 4.660 0.000 0.000 0.301 130 W C 2.004 178.680 176.519 0.261 0.000 1.205 130 W CA 1.379 58.863 57.345 0.231 0.000 1.285 130 W CB -0.198 29.435 29.460 0.289 0.000 1.133 130 W HN 0.350 nan 8.180 nan 0.000 0.521 131 Q N 1.497 121.408 119.800 0.186 0.000 2.119 131 Q HA -0.225 4.115 4.340 0.000 0.000 0.201 131 Q C 2.243 178.262 176.000 0.031 0.000 0.972 131 Q CA 2.424 58.268 55.803 0.069 0.000 0.847 131 Q CB -0.660 28.148 28.738 0.118 0.000 0.903 131 Q HN 0.320 nan 8.270 nan 0.000 0.433 132 K N -1.124 119.340 120.400 0.107 0.000 2.097 132 K HA -0.157 4.163 4.320 0.000 0.000 0.206 132 K C 1.876 178.605 176.600 0.216 0.000 1.049 132 K CA 1.284 57.639 56.287 0.113 0.000 0.933 132 K CB -0.411 32.170 32.500 0.135 0.000 0.717 132 K HN 0.271 nan 8.250 nan 0.000 0.442 133 F N 1.122 121.142 119.950 0.117 0.000 2.146 133 F HA -0.144 4.383 4.527 0.000 0.000 0.298 133 F C 1.935 177.588 175.800 -0.246 0.000 1.096 133 F CA 1.201 59.192 58.000 -0.016 0.000 1.275 133 F CB -0.108 38.711 39.000 -0.302 0.000 1.008 133 F HN 0.035 nan 8.300 nan 0.000 0.480 134 M N 1.178 120.491 119.600 -0.479 0.000 2.159 134 M HA -0.167 4.313 4.480 0.000 0.000 0.263 134 M C 2.106 178.214 176.300 -0.320 0.000 1.063 134 M CA 1.671 56.667 55.300 -0.507 0.000 1.110 134 M CB -1.189 31.178 32.600 -0.388 0.000 1.374 134 M HN 0.292 nan 8.290 nan 0.000 0.411 135 K N -1.161 119.121 120.400 -0.197 0.000 2.155 135 K HA 0.006 4.326 4.320 0.000 0.000 0.203 135 K C 1.866 178.365 176.600 -0.167 0.000 1.052 135 K CA 1.092 57.294 56.287 -0.142 0.000 0.948 135 K CB -0.746 31.702 32.500 -0.088 0.000 0.728 135 K HN 0.114 nan 8.250 nan 0.000 0.448 136 V N 1.979 121.786 119.914 -0.178 0.000 2.295 136 V HA -0.219 3.901 4.120 0.000 0.000 0.246 136 V C 2.452 178.368 176.094 -0.296 0.000 1.049 136 V CA 1.380 63.578 62.300 -0.170 0.000 1.024 136 V CB -0.154 31.665 31.823 -0.006 0.000 0.648 136 V HN 0.150 nan 8.190 nan 0.000 0.447 137 V N -0.329 119.297 119.914 -0.480 0.000 2.332 137 V HA -0.237 3.883 4.120 0.000 0.000 0.248 137 V C 2.401 178.320 176.094 -0.292 0.000 1.055 137 V CA 2.044 64.051 62.300 -0.488 0.000 1.038 137 V CB -0.404 31.052 31.823 -0.611 0.000 0.651 137 V HN 0.416 nan 8.190 nan 0.000 0.450 138 V N 0.073 119.841 119.914 -0.244 0.000 2.427 138 V HA -0.232 3.888 4.120 0.000 0.000 0.248 138 V C 2.648 178.654 176.094 -0.147 0.000 1.051 138 V CA 1.842 64.045 62.300 -0.162 0.000 1.048 138 V CB -1.086 30.681 31.823 -0.093 0.000 0.666 138 V HN 0.561 nan 8.190 nan 0.000 0.456 139 A N 0.323 123.058 122.820 -0.142 0.000 1.851 139 A HA -0.179 4.141 4.320 0.000 0.000 0.216 139 A C 2.480 179.995 177.584 -0.115 0.000 1.195 139 A CA 2.347 54.317 52.037 -0.111 0.000 0.622 139 A CB -1.067 17.872 19.000 -0.102 0.000 0.831 139 A HN 0.577 nan 8.150 nan 0.000 0.444 140 A N -1.415 121.316 122.820 -0.148 0.000 1.917 140 A HA -0.195 4.125 4.320 0.000 0.000 0.219 140 A C 2.158 179.703 177.584 -0.066 0.000 1.182 140 A CA 2.294 54.261 52.037 -0.116 0.000 0.633 140 A CB -0.503 18.349 19.000 -0.246 0.000 0.819 140 A HN 0.427 nan 8.150 nan 0.000 0.448 141 M N -0.735 118.771 119.600 -0.157 0.000 2.229 141 M HA -0.051 4.429 4.480 0.000 0.000 0.264 141 M C 1.953 178.095 176.300 -0.264 0.000 1.063 141 M CA 1.275 56.353 55.300 -0.370 0.000 1.114 141 M CB -1.488 30.565 32.600 -0.910 0.000 1.387 141 M HN 0.443 nan 8.290 nan 0.000 0.420 142 G N -1.082 107.633 108.800 -0.142 0.000 3.371 142 G HA2 0.094 4.054 3.960 0.000 0.000 0.248 142 G HA3 0.094 4.054 3.960 0.000 0.000 0.248 142 G C 1.337 176.273 174.900 0.059 0.000 1.161 142 G CA 0.694 45.801 45.100 0.013 0.000 0.796 142 G HN 0.545 nan 8.290 nan 0.000 0.539 143 S N 0.261 115.967 115.700 0.009 0.000 2.481 143 S HA 0.048 4.518 4.470 0.000 0.000 0.231 143 S C 1.660 176.183 174.600 -0.128 0.000 0.996 143 S CA 0.256 58.429 58.200 -0.045 0.000 0.942 143 S CB 0.018 63.212 63.200 -0.010 0.000 0.768 143 S HN 0.238 nan 8.310 nan 0.000 0.520 144 R N 0.088 120.515 120.500 -0.122 0.000 2.662 144 R HA 0.237 4.577 4.340 0.000 0.000 0.396 144 R C -1.284 174.801 176.300 -0.358 0.000 1.096 144 R CA -0.204 55.773 56.100 -0.205 0.000 1.081 144 R CB 0.050 30.305 30.300 -0.076 0.000 1.382 144 R HN 0.438 nan 8.270 nan 0.000 0.580 145 Y N 0.422 120.401 120.300 -0.536 0.000 2.535 145 Y HA 0.262 4.812 4.550 0.000 0.000 0.349 145 Y C 0.013 175.539 175.900 -0.624 0.000 0.992 145 Y CA -0.015 57.862 58.100 -0.372 0.000 1.248 145 Y CB 0.255 38.585 38.460 -0.215 0.000 1.124 145 Y HN -0.102 nan 8.280 nan 0.000 0.520 146 F N 0.000 120.027 119.950 0.128 0.000 2.286 146 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 146 F CA 0.000 58.056 58.000 0.093 0.000 1.383 146 F CB 0.000 39.034 39.000 0.056 0.000 1.145 146 F HN 0.000 nan 8.300 nan 0.000 0.574