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 1y7u_1_C DATA FIRST_RESID 8 DATA SEQUENCE KGKTANESRV FKTSRVFPTD LNDHNTLFGG KILSEXDXVA SISASRHSRK DATA SEQUENCE ECVTASXDWV DFLHPVRSSD CVSYESFVIW TGRTSXEVFV KVVSEYLISG DATA SEQUENCE EKRIAATSFV TFVALSKENN PVPVPRVIPD TEEEKESHRI AVLRAEQRHI DATA SEQUENCE RKAESKKVAT LLTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.586 176.600 -0.023 0.000 0.988 8 K CA 0.000 56.274 56.287 -0.021 0.000 0.838 8 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 9 G N 1.131 109.912 108.800 -0.031 0.000 2.542 9 G HA2 0.694 4.800 3.960 0.244 0.000 0.311 9 G HA3 0.694 4.800 3.960 0.244 0.000 0.311 9 G C -1.694 173.178 174.900 -0.046 0.000 1.298 9 G CA -0.359 44.726 45.100 -0.026 0.000 0.973 9 G HN 0.196 nan 8.290 nan 0.000 0.487 10 K N 0.942 121.320 120.400 -0.036 0.000 2.535 10 K HA 0.439 4.906 4.320 0.244 0.000 0.250 10 K C -0.205 176.407 176.600 0.021 0.000 0.948 10 K CA -0.565 55.684 56.287 -0.065 0.000 0.796 10 K CB 2.293 34.634 32.500 -0.264 0.000 1.216 10 K HN 0.505 nan 8.250 nan 0.000 0.432 11 T N 1.591 116.152 114.554 0.011 0.000 2.906 11 T HA 0.052 4.548 4.350 0.244 0.000 0.320 11 T C 1.396 176.143 174.700 0.078 0.000 1.088 11 T CA 0.688 62.805 62.100 0.029 0.000 1.120 11 T CB 0.915 69.785 68.868 0.004 0.000 1.000 11 T HN 0.713 nan 8.240 nan 0.000 0.550 12 A N 3.631 126.492 122.820 0.068 0.000 1.858 12 A HA -0.115 4.352 4.320 0.244 0.000 0.216 12 A C 2.259 179.872 177.584 0.049 0.000 1.190 12 A CA 1.810 53.909 52.037 0.103 0.000 0.617 12 A CB -0.851 18.165 19.000 0.027 0.000 0.827 12 A HN 0.952 nan 8.150 nan 0.000 0.443 13 N N 0.107 118.776 118.700 -0.051 0.000 2.334 13 N HA -0.189 4.698 4.740 0.244 0.000 0.187 13 N C 1.274 176.803 175.510 0.031 0.000 1.016 13 N CA 1.279 54.299 53.050 -0.050 0.000 0.879 13 N CB -0.225 38.230 38.487 -0.054 0.000 0.965 13 N HN 0.653 nan 8.380 nan 0.000 0.438 14 E N -0.385 119.844 120.200 0.047 0.000 2.515 14 E HA -0.045 4.452 4.350 0.244 0.000 0.201 14 E C 0.531 177.180 176.600 0.080 0.000 1.071 14 E CA 0.536 56.965 56.400 0.048 0.000 0.880 14 E CB 0.136 29.846 29.700 0.017 0.000 0.828 14 E HN 0.489 nan 8.360 nan 0.000 0.540 15 S N -0.909 114.866 115.700 0.124 0.000 2.911 15 S HA 0.126 4.742 4.470 0.244 0.000 0.261 15 S C 0.359 175.046 174.600 0.144 0.000 1.021 15 S CA -0.673 57.615 58.200 0.148 0.000 1.222 15 S CB 0.276 63.616 63.200 0.235 0.000 1.171 15 S HN 0.036 nan 8.310 nan 0.000 0.669 16 R N 1.506 122.082 120.500 0.127 0.000 2.570 16 R HA 0.440 4.927 4.340 0.244 0.000 0.277 16 R C -1.261 175.045 176.300 0.010 0.000 1.039 16 R CA 0.293 56.447 56.100 0.090 0.000 1.065 16 R CB 0.415 30.718 30.300 0.005 0.000 0.964 16 R HN 0.202 nan 8.270 nan 0.000 0.428 17 V N 5.774 125.622 119.914 -0.109 0.000 2.686 17 V HA 0.430 4.697 4.120 0.244 0.000 0.306 17 V C -0.863 175.096 176.094 -0.224 0.000 1.065 17 V CA -0.622 61.634 62.300 -0.073 0.000 0.894 17 V CB 1.553 33.365 31.823 -0.018 0.000 1.004 17 V HN 0.620 nan 8.190 nan 0.000 0.424 18 F N 2.664 122.676 119.950 0.104 0.000 2.497 18 F HA 0.801 5.380 4.527 0.088 0.000 0.331 18 F C 0.187 176.055 175.800 0.114 0.000 1.060 18 F CA -0.757 57.312 58.000 0.115 0.000 0.989 18 F CB 1.759 40.817 39.000 0.096 0.000 1.245 18 F HN 0.320 nan 8.300 nan 0.000 0.486 19 K N 1.030 121.650 120.400 0.367 0.000 2.560 19 K HA 0.270 4.736 4.320 0.244 0.000 0.276 19 K C -1.986 174.805 176.600 0.318 0.000 1.025 19 K CA -0.295 56.162 56.287 0.283 0.000 0.974 19 K CB 1.260 33.888 32.500 0.213 0.000 1.347 19 K HN 0.710 nan 8.250 nan 0.000 0.447 20 T N 2.053 116.746 114.554 0.232 0.000 2.829 20 T HA 0.562 5.059 4.350 0.244 0.000 0.280 20 T C -0.868 173.946 174.700 0.189 0.000 0.999 20 T CA -0.527 61.691 62.100 0.196 0.000 0.983 20 T CB 1.670 70.614 68.868 0.127 0.000 0.968 20 T HN 0.448 nan 8.240 nan 0.000 0.446 21 S N 1.401 117.224 115.700 0.205 0.000 2.627 21 S HA 0.603 5.220 4.470 0.244 0.000 0.283 21 S C -0.186 174.488 174.600 0.123 0.000 1.127 21 S CA -1.081 57.248 58.200 0.216 0.000 0.863 21 S CB 1.936 65.321 63.200 0.309 0.000 1.121 21 S HN 0.532 nan 8.310 nan 0.000 0.479 22 R N 0.097 120.621 120.500 0.040 0.000 2.541 22 R HA 0.631 5.118 4.340 0.244 0.000 0.263 22 R C -0.983 175.123 176.300 -0.324 0.000 1.112 22 R CA -0.644 55.314 56.100 -0.238 0.000 1.170 22 R CB 0.447 30.438 30.300 -0.516 0.000 1.167 22 R HN 0.347 nan 8.270 nan 0.000 0.582 23 V N 2.779 122.472 119.914 -0.369 0.000 2.328 23 V HA 0.267 4.533 4.120 0.244 0.000 0.278 23 V C -0.705 175.190 176.094 -0.332 0.000 1.021 23 V CA -0.384 61.797 62.300 -0.198 0.000 0.838 23 V CB 0.374 32.146 31.823 -0.084 0.000 0.999 23 V HN 0.428 nan 8.190 nan 0.000 0.447 24 F N 6.777 126.757 119.950 0.051 0.000 2.375 24 F HA 0.393 5.058 4.527 0.230 0.000 0.333 24 F C -0.547 175.281 175.800 0.048 0.000 1.104 24 F CA -2.228 55.799 58.000 0.045 0.000 1.149 24 F CB 0.637 39.664 39.000 0.044 0.000 1.190 24 F HN 0.324 nan 8.300 nan 0.000 0.533 25 P HA -0.193 nan 4.420 nan 0.000 0.217 25 P C 1.265 178.658 177.300 0.154 0.000 1.148 25 P CA 1.824 64.999 63.100 0.126 0.000 0.828 25 P CB -0.195 31.564 31.700 0.099 0.000 0.783 26 T N 0.682 115.346 114.554 0.183 0.000 2.685 26 T HA -0.144 4.352 4.350 0.244 0.000 0.268 26 T C 1.116 175.949 174.700 0.220 0.000 1.034 26 T CA 1.840 64.033 62.100 0.156 0.000 1.149 26 T CB -0.703 68.228 68.868 0.105 0.000 0.860 26 T HN 0.300 nan 8.240 nan 0.000 0.449 27 D N 0.745 121.299 120.400 0.257 0.000 2.325 27 D HA 0.185 4.972 4.640 0.244 0.000 0.225 27 D C 0.149 176.654 176.300 0.341 0.000 1.096 27 D CA 0.089 54.310 54.000 0.368 0.000 0.844 27 D CB 0.122 41.089 40.800 0.278 0.000 0.925 27 D HN 0.371 nan 8.370 nan 0.000 0.513 28 L N 1.993 123.311 121.223 0.158 0.000 2.307 28 L HA 0.172 4.659 4.340 0.244 0.000 0.282 28 L C 0.762 177.433 176.870 -0.331 0.000 1.051 28 L CA -0.937 53.844 54.840 -0.098 0.000 0.804 28 L CB 0.961 42.994 42.059 -0.043 0.000 1.197 28 L HN -0.095 nan 8.230 nan 0.000 0.431 29 N N 0.297 118.550 118.700 -0.746 0.000 2.374 29 N HA -0.007 4.880 4.740 0.244 0.000 0.284 29 N C 0.218 175.561 175.510 -0.277 0.000 1.280 29 N CA -0.555 52.017 53.050 -0.797 0.000 0.963 29 N CB 0.277 38.233 38.487 -0.885 0.000 1.141 29 N HN 0.438 nan 8.380 nan 0.000 0.565 30 D N -2.733 117.564 120.400 -0.172 0.000 2.378 30 D HA -0.070 4.716 4.640 0.244 0.000 0.227 30 D C 0.104 176.294 176.300 -0.183 0.000 1.012 30 D CA 0.739 54.660 54.000 -0.131 0.000 0.905 30 D CB -0.139 40.595 40.800 -0.109 0.000 0.895 30 D HN 0.439 nan 8.370 nan 0.000 0.532 31 H N 0.274 119.257 119.070 -0.146 0.000 2.505 31 H HA 0.186 4.889 4.556 0.244 0.000 0.289 31 H C 0.175 175.431 175.328 -0.121 0.000 1.052 31 H CA 0.002 55.980 56.048 -0.118 0.000 1.156 31 H CB -0.063 29.628 29.762 -0.120 0.000 1.507 31 H HN 0.074 nan 8.280 nan 0.000 0.548 32 N N 1.355 120.031 118.700 -0.040 0.000 2.725 32 N HA -0.189 4.698 4.740 0.244 0.000 0.251 32 N C -0.340 175.131 175.510 -0.066 0.000 1.031 32 N CA 1.241 54.259 53.050 -0.054 0.000 0.720 32 N CB -0.696 37.770 38.487 -0.035 0.000 0.930 32 N HN 0.390 nan 8.380 nan 0.000 0.543 33 T N -0.426 114.061 114.554 -0.113 0.000 2.883 33 T HA 0.520 5.017 4.350 0.244 0.000 0.301 33 T C -0.004 174.582 174.700 -0.190 0.000 1.158 33 T CA -0.618 61.407 62.100 -0.125 0.000 1.007 33 T CB 1.372 70.169 68.868 -0.118 0.000 1.186 33 T HN 0.139 nan 8.240 nan 0.000 0.499 34 L N 3.128 124.276 121.223 -0.126 0.000 2.483 34 L HA 0.313 4.799 4.340 0.244 0.000 0.276 34 L C -0.051 176.720 176.870 -0.165 0.000 1.213 34 L CA -0.272 54.515 54.840 -0.088 0.000 0.843 34 L CB 0.202 42.263 42.059 0.004 0.000 1.107 34 L HN 0.649 nan 8.230 nan 0.000 0.487 35 F N 0.805 120.702 119.950 -0.088 0.000 2.484 35 F HA 0.080 4.752 4.527 0.241 0.000 0.360 35 F C 1.532 177.188 175.800 -0.240 0.000 1.101 35 F CA 0.392 58.307 58.000 -0.141 0.000 1.251 35 F CB 1.033 39.981 39.000 -0.087 0.000 1.132 35 F HN 0.608 nan 8.300 nan 0.000 0.570 36 G N 2.216 110.860 108.800 -0.261 0.000 2.442 36 G HA2 -0.238 3.868 3.960 0.244 0.000 0.219 36 G HA3 -0.238 3.868 3.960 0.244 0.000 0.219 36 G C 1.818 176.614 174.900 -0.173 0.000 1.141 36 G CA 0.831 45.518 45.100 -0.688 0.000 0.763 36 G HN 0.915 nan 8.290 nan 0.000 0.554 37 G N 0.987 109.761 108.800 -0.042 0.000 2.469 37 G HA2 -0.315 3.792 3.960 0.244 0.000 0.219 37 G HA3 -0.315 3.792 3.960 0.244 0.000 0.219 37 G C 1.763 176.684 174.900 0.034 0.000 1.150 37 G CA 1.629 46.730 45.100 0.002 0.000 0.763 37 G HN 0.542 nan 8.290 nan 0.000 0.561 38 K N 0.788 121.229 120.400 0.068 0.000 2.032 38 K HA -0.019 4.447 4.320 0.244 0.000 0.209 38 K C 2.402 179.075 176.600 0.121 0.000 1.048 38 K CA 1.286 57.628 56.287 0.092 0.000 0.927 38 K CB -0.625 31.967 32.500 0.153 0.000 0.712 38 K HN 0.406 nan 8.250 nan 0.000 0.441 39 I N 0.253 120.930 120.570 0.178 0.000 2.179 39 I HA -0.262 4.055 4.170 0.244 0.000 0.242 39 I C 1.879 178.137 176.117 0.234 0.000 1.088 39 I CA 0.615 62.094 61.300 0.300 0.000 1.357 39 I CB -0.315 37.919 38.000 0.389 0.000 1.051 39 I HN 0.136 nan 8.210 nan 0.000 0.409 40 L N 0.344 121.693 121.223 0.209 0.000 2.043 40 L HA -0.245 4.241 4.340 0.244 0.000 0.212 40 L C 2.704 179.604 176.870 0.050 0.000 1.075 40 L CA 1.822 56.743 54.840 0.135 0.000 0.752 40 L CB -1.565 40.565 42.059 0.117 0.000 0.891 40 L HN 0.198 nan 8.230 nan 0.000 0.432 41 S N -1.109 114.605 115.700 0.023 0.000 2.368 41 S HA -0.090 4.527 4.470 0.244 0.000 0.225 41 S C 0.964 175.516 174.600 -0.081 0.000 1.030 41 S CA 0.567 58.753 58.200 -0.023 0.000 0.999 41 S CB -0.049 63.133 63.200 -0.030 0.000 0.844 41 S HN 0.431 nan 8.310 nan 0.000 0.459 47 A N 0.482 123.236 122.820 -0.110 0.000 1.969 47 A HA -0.124 4.343 4.320 0.244 0.000 0.218 47 A C 2.290 179.533 177.584 -0.568 0.000 1.169 47 A CA 2.568 54.498 52.037 -0.178 0.000 0.635 47 A CB -0.504 18.532 19.000 0.059 0.000 0.810 47 A HN 1.103 nan 8.150 nan 0.000 0.445 48 S N 0.065 115.435 115.700 -0.551 0.000 2.402 48 S HA -0.089 4.528 4.470 0.244 0.000 0.229 48 S C 1.868 176.206 174.600 -0.436 0.000 1.021 48 S CA 1.257 58.964 58.200 -0.822 0.000 0.974 48 S CB -0.698 62.395 63.200 -0.178 0.000 0.800 48 S HN 0.486 nan 8.310 nan 0.000 0.484 49 I N 1.669 122.095 120.570 -0.240 0.000 2.202 49 I HA -0.135 4.181 4.170 0.244 0.000 0.242 49 I C 2.838 178.879 176.117 -0.126 0.000 1.091 49 I CA 1.221 62.441 61.300 -0.133 0.000 1.368 49 I CB -0.701 37.255 38.000 -0.072 0.000 1.058 49 I HN 0.308 nan 8.210 nan 0.000 0.410 50 S N 0.821 116.434 115.700 -0.145 0.000 2.365 50 S HA -0.237 4.380 4.470 0.244 0.000 0.225 50 S C 2.283 176.836 174.600 -0.079 0.000 1.039 50 S CA 1.550 59.706 58.200 -0.073 0.000 1.033 50 S CB -0.438 62.725 63.200 -0.062 0.000 0.887 50 S HN 0.554 nan 8.310 nan 0.000 0.447 51 A N 1.715 124.384 122.820 -0.252 0.000 1.865 51 A HA -0.160 4.307 4.320 0.244 0.000 0.217 51 A C 2.376 179.927 177.584 -0.055 0.000 1.191 51 A CA 2.347 54.258 52.037 -0.209 0.000 0.623 51 A CB -1.063 17.618 19.000 -0.532 0.000 0.826 51 A HN 0.656 nan 8.150 nan 0.000 0.444 52 S N -0.867 114.781 115.700 -0.086 0.000 2.428 52 S HA -0.076 4.540 4.470 0.244 0.000 0.230 52 S C 1.960 176.572 174.600 0.021 0.000 1.014 52 S CA 0.948 59.140 58.200 -0.012 0.000 0.957 52 S CB -0.350 62.835 63.200 -0.025 0.000 0.784 52 S HN 0.564 nan 8.310 nan 0.000 0.499 53 R N 0.207 120.719 120.500 0.021 0.000 2.096 53 R HA -0.088 4.398 4.340 0.244 0.000 0.235 53 R C 2.570 178.911 176.300 0.068 0.000 1.127 53 R CA 1.535 57.658 56.100 0.039 0.000 0.968 53 R CB -0.405 29.921 30.300 0.043 0.000 0.861 53 R HN 0.593 nan 8.270 nan 0.000 0.440 54 H N -0.219 118.855 119.070 0.006 0.000 2.307 54 H HA -0.030 4.670 4.556 0.241 0.000 0.303 54 H C 1.915 177.255 175.328 0.021 0.000 1.073 54 H CA 2.001 58.063 56.048 0.023 0.000 1.338 54 H CB 0.110 29.897 29.762 0.042 0.000 1.389 54 H HN 0.228 nan 8.280 nan 0.000 0.503 55 S N 0.085 115.919 115.700 0.222 0.000 2.470 55 S HA 0.030 4.646 4.470 0.244 0.000 0.225 55 S C 1.165 175.803 174.600 0.062 0.000 1.006 55 S CA 0.375 58.665 58.200 0.150 0.000 0.934 55 S CB 0.056 63.343 63.200 0.146 0.000 0.778 55 S HN 0.482 nan 8.310 nan 0.000 0.517 56 R N 0.182 120.708 120.500 0.043 0.000 3.863 56 R HA -0.100 4.387 4.340 0.244 0.000 0.313 56 R C -1.016 175.299 176.300 0.026 0.000 1.202 56 R CA 1.080 57.193 56.100 0.022 0.000 0.852 56 R CB -1.263 29.040 30.300 0.005 0.000 1.292 56 R HN 0.389 nan 8.270 nan 0.000 0.519 57 K N 0.839 121.262 120.400 0.038 0.000 2.385 57 K HA 0.354 4.821 4.320 0.244 0.000 0.248 57 K C -0.208 176.416 176.600 0.040 0.000 0.955 57 K CA -0.718 55.593 56.287 0.039 0.000 0.816 57 K CB 1.298 33.828 32.500 0.049 0.000 1.250 57 K HN 0.079 nan 8.250 nan 0.000 0.434 58 E N 1.010 121.233 120.200 0.038 0.000 2.289 58 E HA 0.198 4.695 4.350 0.244 0.000 0.278 58 E C -0.419 176.219 176.600 0.064 0.000 1.032 58 E CA -0.332 56.091 56.400 0.039 0.000 0.854 58 E CB 0.761 30.480 29.700 0.032 0.000 1.046 58 E HN 0.410 nan 8.360 nan 0.000 0.409 59 C N 2.330 121.680 119.300 0.083 0.000 2.345 59 C HA 0.607 5.214 4.460 0.244 0.000 0.370 59 C C 0.104 175.227 174.990 0.221 0.000 1.209 59 C CA -0.755 58.360 59.018 0.161 0.000 2.133 59 C CB 0.985 28.852 27.740 0.213 0.000 2.293 59 C HN 0.443 nan 8.230 nan 0.000 0.544 60 V N 0.889 120.952 119.914 0.247 0.000 2.604 60 V HA 0.515 4.781 4.120 0.244 0.000 0.305 60 V C 0.208 176.329 176.094 0.045 0.000 1.043 60 V CA -0.122 62.270 62.300 0.153 0.000 0.888 60 V CB 2.241 34.105 31.823 0.068 0.000 0.995 60 V HN 1.015 nan 8.190 nan 0.000 0.429 61 T N 3.851 118.304 114.554 -0.169 0.000 2.761 61 T HA 0.490 4.986 4.350 0.244 0.000 0.296 61 T C 0.899 175.385 174.700 -0.356 0.000 0.934 61 T CA 0.352 62.050 62.100 -0.670 0.000 1.091 61 T CB 1.324 69.761 68.868 -0.718 0.000 0.896 61 T HN 0.870 nan 8.240 nan 0.000 0.515 62 A N 4.482 127.098 122.820 -0.339 0.000 1.911 62 A HA 0.470 4.937 4.320 0.244 0.000 0.212 62 A C 1.231 178.719 177.584 -0.161 0.000 1.189 62 A CA 0.801 52.733 52.037 -0.176 0.000 0.639 62 A CB -0.232 18.704 19.000 -0.107 0.000 0.839 62 A HN 1.294 nan 8.150 nan 0.000 0.449 66 W N 2.489 123.771 121.300 -0.031 0.000 2.274 66 W HA 0.403 5.209 4.660 0.244 0.000 0.345 66 W C -1.334 175.134 176.519 -0.086 0.000 1.265 66 W CA 0.056 57.373 57.345 -0.048 0.000 1.293 66 W CB 0.379 29.815 29.460 -0.041 0.000 1.175 66 W HN 0.192 nan 8.180 nan 0.000 0.577 67 V N 6.447 126.097 119.914 -0.439 0.000 2.524 67 V HA 0.124 4.391 4.120 0.244 0.000 0.297 67 V C -0.446 175.319 176.094 -0.549 0.000 1.035 67 V CA -0.822 61.244 62.300 -0.389 0.000 0.867 67 V CB 1.756 33.285 31.823 -0.490 0.000 1.004 67 V HN 0.358 nan 8.190 nan 0.000 0.426 68 D N 4.206 124.443 120.400 -0.272 0.000 2.280 68 D HA 0.377 5.163 4.640 0.244 0.000 0.236 68 D C -0.599 175.467 176.300 -0.391 0.000 1.082 68 D CA -0.138 53.756 54.000 -0.176 0.000 0.834 68 D CB 1.802 42.663 40.800 0.101 0.000 1.100 68 D HN 0.375 nan 8.370 nan 0.000 0.486 69 F N 2.935 122.873 119.950 -0.020 0.000 2.567 69 F HA 0.120 4.790 4.527 0.239 0.000 0.352 69 F C 1.848 177.606 175.800 -0.070 0.000 1.229 69 F CA -0.453 57.525 58.000 -0.038 0.000 1.228 69 F CB 0.183 39.159 39.000 -0.040 0.000 1.568 69 F HN 0.233 nan 8.300 nan 0.000 0.634 70 L N 1.526 122.725 121.223 -0.040 0.000 2.079 70 L HA -0.148 4.338 4.340 0.244 0.000 0.210 70 L C 0.677 177.276 176.870 -0.451 0.000 1.081 70 L CA 1.203 55.904 54.840 -0.232 0.000 0.752 70 L CB -0.425 41.480 42.059 -0.257 0.000 0.896 70 L HN 0.511 nan 8.230 nan 0.000 0.433 71 H N -1.324 117.785 119.070 0.064 0.000 2.851 71 H HA 0.370 5.072 4.556 0.242 0.000 0.372 71 H C -2.217 173.128 175.328 0.028 0.000 1.158 71 H CA -1.915 54.152 56.048 0.032 0.000 1.159 71 H CB 1.651 31.420 29.762 0.012 0.000 1.757 71 H HN -0.154 nan 8.280 nan 0.000 0.546 72 P HA 0.122 nan 4.420 nan 0.000 0.274 72 P C -0.467 176.846 177.300 0.022 0.000 1.231 72 P CA -0.430 62.691 63.100 0.035 0.000 0.790 72 P CB 1.277 32.967 31.700 -0.017 0.000 0.951 73 V N 3.600 123.509 119.914 -0.008 0.000 2.350 73 V HA 0.334 4.601 4.120 0.244 0.000 0.285 73 V C 0.765 176.827 176.094 -0.052 0.000 1.014 73 V CA -0.524 61.763 62.300 -0.022 0.000 0.831 73 V CB 0.969 32.794 31.823 0.003 0.000 1.000 73 V HN 0.531 nan 8.190 nan 0.000 0.433 74 R N 2.158 122.609 120.500 -0.082 0.000 2.700 74 R HA 0.402 4.888 4.340 0.244 0.000 0.253 74 R C 1.489 177.736 176.300 -0.088 0.000 1.091 74 R CA -0.047 55.997 56.100 -0.093 0.000 1.104 74 R CB 0.893 31.116 30.300 -0.128 0.000 1.202 74 R HN 0.720 nan 8.270 nan 0.000 0.532 75 S N -0.504 115.148 115.700 -0.080 0.000 2.442 75 S HA -0.164 4.453 4.470 0.244 0.000 0.236 75 S C 1.622 176.177 174.600 -0.075 0.000 1.007 75 S CA 1.322 59.477 58.200 -0.075 0.000 0.965 75 S CB -0.319 62.846 63.200 -0.058 0.000 0.773 75 S HN 0.672 nan 8.310 nan 0.000 0.504 76 S N 0.741 116.384 115.700 -0.095 0.000 2.607 76 S HA 0.130 4.747 4.470 0.244 0.000 0.224 76 S C 0.100 174.673 174.600 -0.046 0.000 0.969 76 S CA -0.259 57.896 58.200 -0.075 0.000 0.927 76 S CB -0.250 62.834 63.200 -0.193 0.000 0.772 76 S HN 0.481 nan 8.310 nan 0.000 0.533 77 D N 0.823 121.180 120.400 -0.072 0.000 2.621 77 D HA 0.630 5.416 4.640 0.244 0.000 0.255 77 D C -0.380 175.906 176.300 -0.023 0.000 1.122 77 D CA -0.454 53.529 54.000 -0.027 0.000 1.096 77 D CB 1.554 42.318 40.800 -0.060 0.000 1.282 77 D HN 0.446 nan 8.370 nan 0.000 0.619 78 C N -0.949 118.346 119.300 -0.007 0.000 2.782 78 C HA 0.728 5.334 4.460 0.244 0.000 0.328 78 C C -0.348 174.639 174.990 -0.006 0.000 1.145 78 C CA -0.932 58.081 59.018 -0.008 0.000 1.358 78 C CB 0.379 28.120 27.740 0.002 0.000 1.841 78 C HN 0.414 nan 8.230 nan 0.000 0.477 79 V N 1.928 121.842 119.914 0.001 0.000 2.617 79 V HA 0.878 5.144 4.120 0.244 0.000 0.298 79 V C 0.075 176.116 176.094 -0.088 0.000 1.048 79 V CA -0.049 62.197 62.300 -0.090 0.000 0.964 79 V CB 1.370 33.102 31.823 -0.150 0.000 1.004 79 V HN 1.025 nan 8.190 nan 0.000 0.466 80 S N 2.205 117.773 115.700 -0.220 0.000 2.526 80 S HA 0.785 5.402 4.470 0.244 0.000 0.293 80 S C -1.439 173.000 174.600 -0.267 0.000 1.092 80 S CA -0.371 57.787 58.200 -0.070 0.000 0.980 80 S CB 1.369 64.595 63.200 0.044 0.000 1.048 80 S HN 0.685 nan 8.310 nan 0.000 0.483 81 Y N 0.993 121.346 120.300 0.088 0.000 2.350 81 Y HA 0.539 5.206 4.550 0.195 0.000 0.338 81 Y C 0.204 176.101 175.900 -0.006 0.000 0.961 81 Y CA -0.686 57.429 58.100 0.025 0.000 1.100 81 Y CB 1.390 39.852 38.460 0.004 0.000 1.179 81 Y HN 0.617 nan 8.280 nan 0.000 0.454 82 E N 2.172 122.400 120.200 0.046 0.000 2.222 82 E HA 0.701 5.197 4.350 0.244 0.000 0.267 82 E C -1.278 175.248 176.600 -0.123 0.000 0.884 82 E CA -0.545 55.782 56.400 -0.123 0.000 0.764 82 E CB 1.416 31.071 29.700 -0.074 0.000 1.169 82 E HN 0.675 nan 8.360 nan 0.000 0.413 83 S N 2.903 118.525 115.700 -0.131 0.000 2.556 83 S HA 0.830 5.447 4.470 0.244 0.000 0.271 83 S C -1.060 173.542 174.600 0.002 0.000 1.135 83 S CA -0.815 57.272 58.200 -0.188 0.000 0.858 83 S CB 1.060 64.156 63.200 -0.174 0.000 1.114 83 S HN 0.510 nan 8.310 nan 0.000 0.468 84 F N -1.489 118.474 119.950 0.022 0.000 2.746 84 F HA 0.630 5.295 4.527 0.229 0.000 0.311 84 F C -1.482 174.391 175.800 0.121 0.000 1.135 84 F CA -1.462 56.570 58.000 0.053 0.000 0.954 84 F CB 0.299 39.332 39.000 0.055 0.000 1.276 84 F HN 0.474 nan 8.300 nan 0.000 0.440 85 V N 2.715 122.810 119.914 0.302 0.000 2.655 85 V HA 0.220 4.487 4.120 0.244 0.000 0.300 85 V C 0.482 176.810 176.094 0.391 0.000 1.044 85 V CA 0.226 62.656 62.300 0.216 0.000 1.095 85 V CB 0.887 32.694 31.823 -0.028 0.000 0.952 85 V HN 0.737 nan 8.190 nan 0.000 0.485 86 I N 0.935 121.743 120.570 0.396 0.000 4.219 86 I HA 0.459 4.775 4.170 0.244 0.000 0.329 86 I C -0.507 175.930 176.117 0.533 0.000 1.427 86 I CA -0.554 61.037 61.300 0.485 0.000 1.151 86 I CB -0.039 38.284 38.000 0.538 0.000 1.369 86 I HN 0.604 nan 8.210 nan 0.000 0.521 87 W N 1.302 122.703 121.300 0.170 0.000 3.571 87 W HA 0.667 5.472 4.660 0.241 0.000 0.294 87 W C -1.549 174.996 176.519 0.043 0.000 1.257 87 W CA -0.315 57.078 57.345 0.080 0.000 1.206 87 W CB 1.408 30.818 29.460 -0.084 0.000 1.325 87 W HN 0.046 nan 8.180 nan 0.000 0.546 88 T N 1.537 115.658 114.554 -0.722 0.000 2.903 88 T HA 0.833 5.329 4.350 0.244 0.000 0.299 88 T C -0.252 173.580 174.700 -1.447 0.000 1.093 88 T CA -0.155 61.556 62.100 -0.649 0.000 1.002 88 T CB 1.787 70.474 68.868 -0.301 0.000 1.127 88 T HN 0.787 nan 8.240 nan 0.000 0.488 89 G N 0.196 108.608 108.800 -0.647 0.000 3.387 89 G HA2 0.384 4.491 3.960 0.244 0.000 0.194 89 G HA3 0.384 4.491 3.960 0.244 0.000 0.194 89 G C 0.578 175.397 174.900 -0.136 0.000 1.417 89 G CA -0.391 44.488 45.100 -0.368 0.000 0.777 89 G HN 0.626 nan 8.290 nan 0.000 0.721 90 R N -0.603 119.897 120.500 0.000 0.000 2.087 90 R HA 0.091 4.578 4.340 0.244 0.000 0.213 90 R C 2.157 178.476 176.300 0.032 0.000 1.137 90 R CA 1.921 58.025 56.100 0.007 0.000 1.022 90 R CB -0.195 30.121 30.300 0.027 0.000 0.920 90 R HN 0.553 nan 8.270 nan 0.000 0.451 91 T N -2.288 112.305 114.554 0.065 0.000 3.058 91 T HA 0.177 4.674 4.350 0.244 0.000 0.278 91 T C 0.525 175.293 174.700 0.114 0.000 0.974 91 T CA -0.177 61.970 62.100 0.079 0.000 0.893 91 T CB 0.240 69.149 68.868 0.070 0.000 1.138 91 T HN 0.134 nan 8.240 nan 0.000 0.529 95 V N 4.737 124.844 119.914 0.322 0.000 2.427 95 V HA 0.526 4.792 4.120 0.244 0.000 0.286 95 V C -0.056 176.105 176.094 0.111 0.000 1.034 95 V CA -0.729 61.691 62.300 0.200 0.000 0.893 95 V CB 0.958 32.868 31.823 0.145 0.000 0.982 95 V HN 0.661 nan 8.190 nan 0.000 0.452 96 F N 5.552 125.324 119.950 -0.296 0.000 2.399 96 F HA 0.747 5.420 4.527 0.245 0.000 0.334 96 F C -0.353 175.072 175.800 -0.625 0.000 1.097 96 F CA -0.263 57.331 58.000 -0.677 0.000 1.076 96 F CB 1.423 39.899 39.000 -0.873 0.000 1.162 96 F HN 0.276 nan 8.300 nan 0.000 0.495 97 V N 5.238 124.214 119.914 -1.562 0.000 2.686 97 V HA 0.389 4.655 4.120 0.244 0.000 0.306 97 V C -1.098 174.355 176.094 -1.067 0.000 1.065 97 V CA -1.060 60.662 62.300 -0.964 0.000 0.894 97 V CB 1.788 33.336 31.823 -0.459 0.000 1.004 97 V HN 0.774 nan 8.190 nan 0.000 0.424 98 K N 2.765 122.825 120.400 -0.567 0.000 2.318 98 K HA 0.913 5.379 4.320 0.244 0.000 0.249 98 K C -1.713 174.791 176.600 -0.161 0.000 0.942 98 K CA -0.847 55.252 56.287 -0.312 0.000 0.808 98 K CB 2.627 35.102 32.500 -0.043 0.000 1.189 98 K HN 0.324 nan 8.250 nan 0.000 0.428 99 V N 2.606 122.428 119.914 -0.153 0.000 2.444 99 V HA 0.333 4.600 4.120 0.244 0.000 0.294 99 V C -0.798 175.207 176.094 -0.148 0.000 1.022 99 V CA -0.860 61.299 62.300 -0.234 0.000 0.850 99 V CB 1.551 33.251 31.823 -0.205 0.000 0.992 99 V HN 0.633 nan 8.190 nan 0.000 0.426 100 V N 3.443 123.260 119.914 -0.162 0.000 2.495 100 V HA 0.514 4.781 4.120 0.244 0.000 0.298 100 V C 0.185 176.231 176.094 -0.081 0.000 1.031 100 V CA -0.334 61.925 62.300 -0.068 0.000 0.871 100 V CB 2.117 33.934 31.823 -0.011 0.000 0.988 100 V HN 0.859 nan 8.190 nan 0.000 0.432 101 S N 3.414 119.091 115.700 -0.039 0.000 2.489 101 S HA 0.509 5.125 4.470 0.244 0.000 0.291 101 S C -0.398 174.198 174.600 -0.006 0.000 1.151 101 S CA -0.545 57.635 58.200 -0.033 0.000 1.082 101 S CB 1.247 64.431 63.200 -0.027 0.000 1.019 101 S HN 0.821 nan 8.310 nan 0.000 0.492 102 E N 2.040 122.248 120.200 0.013 0.000 2.218 102 E HA 0.214 4.710 4.350 0.244 0.000 0.263 102 E C -1.580 175.088 176.600 0.113 0.000 0.879 102 E CA -0.565 55.865 56.400 0.051 0.000 0.762 102 E CB 1.090 30.814 29.700 0.040 0.000 1.166 102 E HN 0.775 nan 8.360 nan 0.000 0.415 103 Y N 6.426 126.707 120.300 -0.032 0.000 2.436 103 Y HA 0.040 4.734 4.550 0.240 0.000 0.336 103 Y C 1.084 176.967 175.900 -0.027 0.000 1.049 103 Y CA -0.667 57.414 58.100 -0.032 0.000 1.294 103 Y CB 0.644 39.084 38.460 -0.033 0.000 1.179 103 Y HN 0.679 nan 8.280 nan 0.000 0.520 104 L N 5.799 127.235 121.223 0.355 0.000 1.956 104 L HA -0.317 4.169 4.340 0.244 0.000 0.216 104 L C 2.260 179.056 176.870 -0.123 0.000 1.073 104 L CA 1.993 56.883 54.840 0.082 0.000 0.762 104 L CB -0.672 41.449 42.059 0.104 0.000 0.889 104 L HN 0.785 nan 8.230 nan 0.000 0.433 105 I N -2.064 118.302 120.570 -0.340 0.000 2.353 105 I HA -0.141 4.175 4.170 0.244 0.000 0.248 105 I C 2.647 178.470 176.117 -0.491 0.000 1.119 105 I CA 1.689 62.747 61.300 -0.404 0.000 1.417 105 I CB -0.683 37.104 38.000 -0.354 0.000 1.078 105 I HN 0.257 nan 8.210 nan 0.000 0.421 106 S N 0.717 115.908 115.700 -0.847 0.000 2.395 106 S HA 0.250 4.867 4.470 0.244 0.000 0.225 106 S C 2.049 176.521 174.600 -0.215 0.000 1.027 106 S CA 0.780 58.698 58.200 -0.470 0.000 0.965 106 S CB -0.793 62.156 63.200 -0.418 0.000 0.812 106 S HN 1.122 nan 8.310 nan 0.000 0.482 107 G N 0.685 109.390 108.800 -0.157 0.000 2.195 107 G HA2 -0.225 3.881 3.960 0.244 0.000 0.246 107 G HA3 -0.225 3.881 3.960 0.244 0.000 0.246 107 G C -0.195 174.704 174.900 -0.001 0.000 0.984 107 G CA 0.207 45.275 45.100 -0.054 0.000 0.633 107 G HN 0.627 nan 8.290 nan 0.000 0.525 108 E N 0.998 121.212 120.200 0.025 0.000 2.354 108 E HA 0.455 4.951 4.350 0.244 0.000 0.269 108 E C 0.356 176.989 176.600 0.055 0.000 1.036 108 E CA 0.159 56.585 56.400 0.043 0.000 0.876 108 E CB 0.665 30.396 29.700 0.052 0.000 1.009 108 E HN 0.412 nan 8.360 nan 0.000 0.416 109 K N 2.381 122.797 120.400 0.028 0.000 2.211 109 K HA 0.628 5.094 4.320 0.244 0.000 0.237 109 K C -0.261 176.337 176.600 -0.004 0.000 1.002 109 K CA -0.806 55.493 56.287 0.019 0.000 0.885 109 K CB 1.658 34.173 32.500 0.025 0.000 1.136 109 K HN 0.283 nan 8.250 nan 0.000 0.448 110 R N 0.791 121.287 120.500 -0.006 0.000 2.594 110 R HA 0.317 4.803 4.340 0.244 0.000 0.265 110 R C -1.152 175.174 176.300 0.044 0.000 1.070 110 R CA -0.741 55.354 56.100 -0.008 0.000 0.909 110 R CB 1.274 31.510 30.300 -0.106 0.000 1.243 110 R HN 0.451 nan 8.270 nan 0.000 0.455 111 I N 2.920 123.544 120.570 0.090 0.000 2.379 111 I HA 0.084 4.400 4.170 0.244 0.000 0.290 111 I C 1.254 177.446 176.117 0.126 0.000 1.063 111 I CA 0.518 61.868 61.300 0.083 0.000 1.351 111 I CB 1.005 39.058 38.000 0.088 0.000 1.410 111 I HN 0.880 nan 8.210 nan 0.000 0.505 112 A N 5.742 128.605 122.820 0.072 0.000 1.975 112 A HA 0.547 5.014 4.320 0.244 0.000 0.215 112 A C 0.971 178.585 177.584 0.051 0.000 1.170 112 A CA 1.007 53.106 52.037 0.104 0.000 0.656 112 A CB 0.194 19.240 19.000 0.078 0.000 0.821 112 A HN 0.832 nan 8.150 nan 0.000 0.449 113 A N -2.305 120.506 122.820 -0.016 0.000 2.544 113 A HA 0.612 5.078 4.320 0.244 0.000 0.291 113 A C -0.476 177.028 177.584 -0.133 0.000 1.055 113 A CA 0.161 52.135 52.037 -0.105 0.000 0.651 113 A CB 0.049 18.936 19.000 -0.188 0.000 1.296 113 A HN 1.134 nan 8.150 nan 0.000 0.431 114 T N -1.963 112.482 114.554 -0.182 0.000 2.821 114 T HA 0.915 5.412 4.350 0.244 0.000 0.306 114 T C -0.380 174.136 174.700 -0.307 0.000 1.313 114 T CA 0.007 61.933 62.100 -0.289 0.000 1.012 114 T CB 1.277 70.066 68.868 -0.130 0.000 1.298 114 T HN 2.355 nan 8.240 nan 0.000 0.502 115 S N -0.651 114.721 115.700 -0.546 0.000 2.683 115 S HA 0.641 5.257 4.470 0.244 0.000 0.264 115 S C -2.318 171.949 174.600 -0.556 0.000 1.066 115 S CA -0.945 57.048 58.200 -0.345 0.000 0.846 115 S CB 0.529 63.624 63.200 -0.175 0.000 1.114 115 S HN 0.667 nan 8.310 nan 0.000 0.476 116 F N 1.264 121.176 119.950 -0.063 0.000 2.520 116 F HA 0.720 5.398 4.527 0.252 0.000 0.322 116 F C -0.271 175.508 175.800 -0.035 0.000 1.103 116 F CA -0.601 57.386 58.000 -0.023 0.000 0.926 116 F CB 2.161 41.174 39.000 0.021 0.000 1.154 116 F HN 0.308 nan 8.300 nan 0.000 0.453 117 V N 1.700 121.719 119.914 0.175 0.000 2.531 117 V HA 0.413 4.680 4.120 0.244 0.000 0.301 117 V C -0.427 175.740 176.094 0.122 0.000 1.034 117 V CA -0.860 61.494 62.300 0.091 0.000 0.865 117 V CB 1.772 33.688 31.823 0.154 0.000 0.995 117 V HN 0.778 nan 8.190 nan 0.000 0.424 118 T N 5.681 120.204 114.554 -0.053 0.000 2.749 118 T HA 0.634 5.130 4.350 0.244 0.000 0.295 118 T C -0.593 173.993 174.700 -0.190 0.000 0.936 118 T CA 0.151 62.240 62.100 -0.018 0.000 1.060 118 T CB 0.175 69.010 68.868 -0.056 0.000 0.904 118 T HN 0.310 nan 8.240 nan 0.000 0.500 119 F N 1.638 121.621 119.950 0.054 0.000 2.538 119 F HA 0.663 5.340 4.527 0.250 0.000 0.325 119 F C -0.058 175.778 175.800 0.060 0.000 1.066 119 F CA -1.044 56.983 58.000 0.046 0.000 0.946 119 F CB 1.745 40.770 39.000 0.041 0.000 1.199 119 F HN 0.185 nan 8.300 nan 0.000 0.473 120 V N 2.018 122.057 119.914 0.208 0.000 2.588 120 V HA 0.711 4.978 4.120 0.244 0.000 0.304 120 V C -0.381 175.801 176.094 0.146 0.000 1.042 120 V CA -1.094 61.294 62.300 0.146 0.000 0.877 120 V CB 1.616 33.490 31.823 0.084 0.000 0.996 120 V HN 0.905 nan 8.190 nan 0.000 0.425 121 A N 6.078 128.973 122.820 0.124 0.000 2.363 121 A HA 0.838 5.305 4.320 0.244 0.000 0.270 121 A C -0.638 176.992 177.584 0.077 0.000 1.121 121 A CA -0.202 51.896 52.037 0.102 0.000 0.800 121 A CB 0.307 19.364 19.000 0.095 0.000 1.052 121 A HN 0.783 nan 8.150 nan 0.000 0.493 122 L N 1.763 123.026 121.223 0.066 0.000 2.354 122 L HA 0.514 5.001 4.340 0.244 0.000 0.264 122 L C 0.737 177.631 176.870 0.041 0.000 1.008 122 L CA -0.775 54.095 54.840 0.050 0.000 0.819 122 L CB 2.300 44.387 42.059 0.046 0.000 1.339 122 L HN 0.907 nan 8.230 nan 0.000 0.420 123 S N 0.321 116.041 115.700 0.033 0.000 2.661 123 S HA 0.302 4.919 4.470 0.244 0.000 0.265 123 S C 0.819 175.433 174.600 0.024 0.000 1.225 123 S CA -0.689 57.528 58.200 0.027 0.000 0.986 123 S CB 1.079 64.293 63.200 0.023 0.000 1.008 123 S HN 0.524 nan 8.310 nan 0.000 0.565 124 K N 0.422 120.834 120.400 0.020 0.000 2.147 124 K HA -0.042 4.425 4.320 0.244 0.000 0.205 124 K C 1.497 178.107 176.600 0.016 0.000 1.049 124 K CA 1.350 57.647 56.287 0.017 0.000 0.936 124 K CB -0.563 31.945 32.500 0.014 0.000 0.722 124 K HN 0.772 nan 8.250 nan 0.000 0.446 125 E N 1.514 121.724 120.200 0.016 0.000 2.403 125 E HA -0.023 4.473 4.350 0.244 0.000 0.187 125 E C -0.693 175.917 176.600 0.016 0.000 1.073 125 E CA -0.072 56.337 56.400 0.014 0.000 0.888 125 E CB -0.545 29.163 29.700 0.013 0.000 1.035 125 E HN 0.108 nan 8.360 nan 0.000 0.471 126 N N 1.923 120.634 118.700 0.019 0.000 2.708 126 N HA -0.197 4.690 4.740 0.244 0.000 0.255 126 N C -1.358 174.165 175.510 0.022 0.000 1.046 126 N CA 0.641 53.703 53.050 0.021 0.000 0.715 126 N CB -1.293 37.204 38.487 0.017 0.000 0.895 126 N HN 0.306 nan 8.380 nan 0.000 0.545 127 N N 0.438 119.153 118.700 0.025 0.000 2.295 127 N HA 0.375 5.261 4.740 0.244 0.000 0.293 127 N C -2.737 172.792 175.510 0.032 0.000 1.040 127 N CA -1.191 51.874 53.050 0.026 0.000 0.840 127 N CB 2.025 40.525 38.487 0.022 0.000 1.468 127 N HN -0.096 nan 8.380 nan 0.000 0.478 128 P HA 0.024 nan 4.420 nan 0.000 0.263 128 P C -0.533 176.791 177.300 0.041 0.000 1.195 128 P CA 0.188 63.314 63.100 0.043 0.000 0.762 128 P CB 0.635 32.361 31.700 0.044 0.000 0.799 129 V N 7.237 127.179 119.914 0.046 0.000 2.628 129 V HA 0.373 4.639 4.120 0.244 0.000 0.306 129 V C -2.055 174.067 176.094 0.047 0.000 1.045 129 V CA -2.346 59.979 62.300 0.042 0.000 0.905 129 V CB 1.851 33.698 31.823 0.039 0.000 0.997 129 V HN 0.441 nan 8.190 nan 0.000 0.436 130 P HA 0.093 nan 4.420 nan 0.000 0.267 130 P C -0.992 176.338 177.300 0.051 0.000 1.195 130 P CA 0.288 63.411 63.100 0.038 0.000 0.773 130 P CB 0.452 32.167 31.700 0.025 0.000 0.837 131 V N 3.860 123.810 119.914 0.060 0.000 2.841 131 V HA 0.372 4.639 4.120 0.244 0.000 0.310 131 V C -2.175 173.982 176.094 0.106 0.000 1.090 131 V CA -1.865 60.495 62.300 0.100 0.000 0.930 131 V CB 1.913 33.813 31.823 0.128 0.000 1.014 131 V HN 0.501 nan 8.190 nan 0.000 0.425 132 P HA 0.192 nan 4.420 nan 0.000 0.269 132 P C -0.346 177.074 177.300 0.200 0.000 1.211 132 P CA -0.092 63.063 63.100 0.092 0.000 0.781 132 P CB 0.432 32.095 31.700 -0.061 0.000 0.877 133 R N 0.290 120.845 120.500 0.092 0.000 2.560 133 R HA 0.451 4.937 4.340 0.244 0.000 0.270 133 R C -0.401 176.000 176.300 0.169 0.000 1.074 133 R CA -0.782 55.358 56.100 0.066 0.000 1.140 133 R CB 0.747 31.044 30.300 -0.005 0.000 1.073 133 R HN 0.259 nan 8.270 nan 0.000 0.527 134 V N 3.790 123.791 119.914 0.145 0.000 2.547 134 V HA 0.370 4.636 4.120 0.244 0.000 0.299 134 V C -0.728 175.421 176.094 0.092 0.000 1.040 134 V CA -0.752 61.683 62.300 0.224 0.000 0.913 134 V CB 1.580 33.522 31.823 0.199 0.000 0.992 134 V HN 0.475 nan 8.190 nan 0.000 0.449 135 I N 7.564 128.180 120.570 0.076 0.000 2.405 135 I HA 0.430 4.746 4.170 0.244 0.000 0.280 135 I C -2.513 173.604 176.117 -0.001 0.000 1.027 135 I CA -2.727 58.577 61.300 0.006 0.000 1.161 135 I CB 1.027 39.024 38.000 -0.004 0.000 1.300 135 I HN 0.446 nan 8.210 nan 0.000 0.463 136 P HA 0.192 nan 4.420 nan 0.000 0.276 136 P C -0.028 177.246 177.300 -0.043 0.000 1.243 136 P CA 0.143 63.227 63.100 -0.027 0.000 0.768 136 P CB 1.547 33.210 31.700 -0.061 0.000 0.856 137 D N 0.717 121.092 120.400 -0.042 0.000 2.628 137 D HA 0.008 4.794 4.640 0.244 0.000 0.258 137 D C 0.410 176.689 176.300 -0.036 0.000 1.165 137 D CA 1.087 55.063 54.000 -0.039 0.000 0.991 137 D CB -0.737 40.038 40.800 -0.041 0.000 1.104 137 D HN 0.256 nan 8.370 nan 0.000 0.438 138 T N 2.345 116.872 114.554 -0.045 0.000 2.856 138 T HA -0.053 4.443 4.350 0.244 0.000 0.329 138 T C 1.354 176.044 174.700 -0.018 0.000 1.094 138 T CA 0.100 62.179 62.100 -0.034 0.000 1.112 138 T CB 0.931 69.769 68.868 -0.049 0.000 1.009 138 T HN 0.018 nan 8.240 nan 0.000 0.550 139 E N 1.249 121.444 120.200 -0.007 0.000 2.051 139 E HA -0.151 4.346 4.350 0.244 0.000 0.192 139 E C 2.156 178.763 176.600 0.011 0.000 0.991 139 E CA 1.168 57.570 56.400 0.003 0.000 0.799 139 E CB -0.240 29.463 29.700 0.006 0.000 0.748 139 E HN 0.803 nan 8.360 nan 0.000 0.449 140 E N 0.735 120.939 120.200 0.008 0.000 2.118 140 E HA -0.215 4.281 4.350 0.244 0.000 0.195 140 E C 1.822 178.435 176.600 0.021 0.000 0.992 140 E CA 1.154 57.562 56.400 0.013 0.000 0.804 140 E CB 0.126 29.836 29.700 0.017 0.000 0.741 140 E HN 0.312 nan 8.360 nan 0.000 0.458 141 E N 0.422 120.629 120.200 0.012 0.000 2.051 141 E HA -0.196 4.301 4.350 0.244 0.000 0.192 141 E C 2.156 178.821 176.600 0.108 0.000 0.991 141 E CA 1.036 57.469 56.400 0.054 0.000 0.799 141 E CB -0.087 29.597 29.700 -0.026 0.000 0.748 141 E HN 0.208 nan 8.360 nan 0.000 0.449 142 K N 0.750 121.187 120.400 0.061 0.000 2.063 142 K HA -0.218 4.249 4.320 0.244 0.000 0.208 142 K C 2.217 178.889 176.600 0.120 0.000 1.048 142 K CA 1.440 57.771 56.287 0.072 0.000 0.928 142 K CB -0.082 32.433 32.500 0.026 0.000 0.713 142 K HN -0.052 nan 8.250 nan 0.000 0.442 143 E N 0.809 121.056 120.200 0.078 0.000 2.106 143 E HA -0.091 4.405 4.350 0.244 0.000 0.192 143 E C 1.863 178.511 176.600 0.079 0.000 0.984 143 E CA 1.333 57.774 56.400 0.068 0.000 0.806 143 E CB -0.118 29.603 29.700 0.035 0.000 0.750 143 E HN 0.054 nan 8.360 nan 0.000 0.458 144 S N -0.605 115.136 115.700 0.067 0.000 2.402 144 S HA -0.132 4.485 4.470 0.244 0.000 0.229 144 S C 1.691 176.410 174.600 0.200 0.000 1.021 144 S CA 0.936 59.168 58.200 0.053 0.000 0.974 144 S CB -0.414 62.694 63.200 -0.153 0.000 0.800 144 S HN 0.470 nan 8.310 nan 0.000 0.484 145 H N 1.514 120.667 119.070 0.138 0.000 2.395 145 H HA 0.109 4.811 4.556 0.243 0.000 0.299 145 H C 2.375 177.778 175.328 0.124 0.000 1.070 145 H CA 1.052 57.206 56.048 0.176 0.000 1.356 145 H CB -0.153 29.709 29.762 0.168 0.000 1.401 145 H HN 0.147 nan 8.280 nan 0.000 0.524 146 R N 1.043 121.677 120.500 0.224 0.000 2.127 146 R HA -0.089 4.398 4.340 0.244 0.000 0.238 146 R C 2.347 178.644 176.300 -0.005 0.000 1.134 146 R CA 1.176 57.355 56.100 0.130 0.000 0.975 146 R CB -0.435 29.931 30.300 0.111 0.000 0.865 146 R HN 0.448 nan 8.270 nan 0.000 0.447 147 I N 0.061 120.618 120.570 -0.020 0.000 2.400 147 I HA -0.118 4.199 4.170 0.244 0.000 0.248 147 I C 2.459 178.373 176.117 -0.338 0.000 1.109 147 I CA 0.868 62.106 61.300 -0.103 0.000 1.425 147 I CB -0.404 37.604 38.000 0.014 0.000 1.094 147 I HN 0.097 nan 8.210 nan 0.000 0.425 148 A N 0.572 123.140 122.820 -0.420 0.000 2.024 148 A HA -0.156 4.310 4.320 0.244 0.000 0.220 148 A C 2.416 179.577 177.584 -0.704 0.000 1.164 148 A CA 1.614 53.207 52.037 -0.739 0.000 0.643 148 A CB -0.853 17.950 19.000 -0.329 0.000 0.806 148 A HN 0.258 nan 8.150 nan 0.000 0.451 149 V N 0.057 119.708 119.914 -0.438 0.000 2.270 149 V HA -0.242 4.025 4.120 0.244 0.000 0.245 149 V C 2.548 178.468 176.094 -0.291 0.000 1.043 149 V CA 1.893 64.013 62.300 -0.300 0.000 1.014 149 V CB -0.697 31.096 31.823 -0.051 0.000 0.645 149 V HN 0.602 nan 8.190 nan 0.000 0.447 150 L N -0.147 120.939 121.223 -0.228 0.000 2.042 150 L HA -0.249 4.237 4.340 0.244 0.000 0.210 150 L C 2.733 179.454 176.870 -0.249 0.000 1.076 150 L CA 2.182 56.912 54.840 -0.182 0.000 0.749 150 L CB -0.724 41.251 42.059 -0.139 0.000 0.893 150 L HN 0.341 nan 8.230 nan 0.000 0.432 151 R N 0.590 120.865 120.500 -0.375 0.000 2.073 151 R HA -0.177 4.309 4.340 0.244 0.000 0.234 151 R C 2.327 178.385 176.300 -0.403 0.000 1.134 151 R CA 1.545 57.408 56.100 -0.395 0.000 0.952 151 R CB -0.264 29.699 30.300 -0.562 0.000 0.850 151 R HN 0.312 nan 8.270 nan 0.000 0.433 152 A N 0.819 123.285 122.820 -0.591 0.000 1.972 152 A HA -0.162 4.304 4.320 0.244 0.000 0.219 152 A C 1.849 179.269 177.584 -0.274 0.000 1.169 152 A CA 1.562 53.222 52.037 -0.628 0.000 0.635 152 A CB -0.365 17.881 19.000 -1.258 0.000 0.810 152 A HN 0.549 nan 8.150 nan 0.000 0.446 153 E N -0.825 119.265 120.200 -0.183 0.000 2.274 153 E HA -0.111 4.386 4.350 0.244 0.000 0.194 153 E C 1.461 178.107 176.600 0.077 0.000 0.996 153 E CA 0.731 57.116 56.400 -0.025 0.000 0.840 153 E CB 0.079 29.764 29.700 -0.025 0.000 0.772 153 E HN 0.503 nan 8.360 nan 0.000 0.491 154 Q N -0.282 119.489 119.800 -0.049 0.000 2.282 154 Q HA 0.026 4.512 4.340 0.244 0.000 0.206 154 Q C 1.682 177.581 176.000 -0.169 0.000 0.878 154 Q CA 0.146 55.877 55.803 -0.122 0.000 0.944 154 Q CB 0.500 29.150 28.738 -0.147 0.000 1.100 154 Q HN 0.253 nan 8.270 nan 0.000 0.509 155 R N 0.504 120.954 120.500 -0.083 0.000 2.159 155 R HA -0.191 4.295 4.340 0.244 0.000 0.237 155 R C 1.745 178.021 176.300 -0.041 0.000 1.131 155 R CA 2.142 58.192 56.100 -0.083 0.000 0.982 155 R CB -0.683 29.557 30.300 -0.099 0.000 0.868 155 R HN 0.452 nan 8.270 nan 0.000 0.453 156 H N -0.019 119.016 119.070 -0.058 0.000 2.395 156 H HA 0.009 4.711 4.556 0.244 0.000 0.299 156 H C 2.162 177.471 175.328 -0.031 0.000 1.070 156 H CA 1.247 57.274 56.048 -0.036 0.000 1.356 156 H CB -0.288 29.458 29.762 -0.026 0.000 1.401 156 H HN 0.461 nan 8.280 nan 0.000 0.524 157 I N -0.599 119.573 120.570 -0.663 0.000 2.716 157 I HA 0.020 4.337 4.170 0.244 0.000 0.259 157 I C 2.277 178.276 176.117 -0.196 0.000 1.172 157 I CA 0.686 61.750 61.300 -0.394 0.000 1.478 157 I CB -0.167 37.573 38.000 -0.433 0.000 1.104 157 I HN 0.042 nan 8.210 nan 0.000 0.439 158 R N 1.340 121.734 120.500 -0.178 0.000 2.120 158 R HA -0.124 4.363 4.340 0.244 0.000 0.234 158 R C 2.378 178.640 176.300 -0.063 0.000 1.123 158 R CA 1.520 57.562 56.100 -0.097 0.000 0.975 158 R CB -0.113 30.135 30.300 -0.086 0.000 0.866 158 R HN 0.387 nan 8.270 nan 0.000 0.446 159 K N -0.323 120.041 120.400 -0.060 0.000 2.167 159 K HA -0.011 4.455 4.320 0.244 0.000 0.203 159 K C 1.821 178.407 176.600 -0.024 0.000 1.052 159 K CA 1.010 57.278 56.287 -0.032 0.000 0.956 159 K CB 0.076 32.567 32.500 -0.015 0.000 0.735 159 K HN 0.144 nan 8.250 nan 0.000 0.451 160 A N 0.824 123.625 122.820 -0.031 0.000 1.969 160 A HA -0.167 4.299 4.320 0.244 0.000 0.218 160 A C 1.882 179.454 177.584 -0.019 0.000 1.169 160 A CA 1.609 53.635 52.037 -0.018 0.000 0.635 160 A CB -0.356 18.631 19.000 -0.021 0.000 0.810 160 A HN 0.374 nan 8.150 nan 0.000 0.445 161 E N 0.120 120.302 120.200 -0.029 0.000 2.072 161 E HA -0.089 4.407 4.350 0.244 0.000 0.191 161 E C 2.232 178.827 176.600 -0.008 0.000 0.985 161 E CA 1.533 57.922 56.400 -0.018 0.000 0.801 161 E CB -0.133 29.554 29.700 -0.021 0.000 0.750 161 E HN 0.522 nan 8.360 nan 0.000 0.452 162 S N 0.071 115.764 115.700 -0.012 0.000 2.368 162 S HA -0.119 4.498 4.470 0.244 0.000 0.224 162 S C 1.839 176.436 174.600 -0.005 0.000 1.029 162 S CA 1.161 59.355 58.200 -0.009 0.000 0.988 162 S CB -0.222 62.968 63.200 -0.017 0.000 0.838 162 S HN 0.180 nan 8.310 nan 0.000 0.462 163 K N 1.549 121.946 120.400 -0.004 0.000 2.209 163 K HA -0.094 4.372 4.320 0.244 0.000 0.204 163 K C 2.169 178.775 176.600 0.010 0.000 1.048 163 K CA 1.090 57.379 56.287 0.004 0.000 0.940 163 K CB -0.042 32.461 32.500 0.005 0.000 0.729 163 K HN 0.230 nan 8.250 nan 0.000 0.451 164 K N 0.293 120.697 120.400 0.007 0.000 2.001 164 K HA -0.113 4.353 4.320 0.244 0.000 0.208 164 K C 1.810 178.420 176.600 0.016 0.000 1.048 164 K CA 1.494 57.787 56.287 0.011 0.000 0.932 164 K CB -0.054 32.450 32.500 0.006 0.000 0.715 164 K HN -0.034 nan 8.250 nan 0.000 0.437 165 V N 1.702 121.624 119.914 0.013 0.000 2.332 165 V HA -0.277 3.990 4.120 0.244 0.000 0.248 165 V C 2.536 178.646 176.094 0.027 0.000 1.055 165 V CA 2.057 64.367 62.300 0.017 0.000 1.038 165 V CB -0.842 30.988 31.823 0.011 0.000 0.651 165 V HN 0.539 nan 8.190 nan 0.000 0.450 166 A N -0.504 122.330 122.820 0.023 0.000 1.902 166 A HA -0.226 4.241 4.320 0.244 0.000 0.217 166 A C 2.405 180.031 177.584 0.069 0.000 1.181 166 A CA 2.478 54.538 52.037 0.037 0.000 0.623 166 A CB -0.972 18.039 19.000 0.018 0.000 0.818 166 A HN 0.494 nan 8.150 nan 0.000 0.443 167 T N 0.817 115.402 114.554 0.051 0.000 2.652 167 T HA -0.162 4.334 4.350 0.244 0.000 0.267 167 T C 1.822 176.553 174.700 0.051 0.000 1.039 167 T CA 1.868 63.999 62.100 0.052 0.000 1.153 167 T CB -0.550 68.337 68.868 0.033 0.000 0.863 167 T HN 0.625 nan 8.240 nan 0.000 0.428 168 L N 0.064 121.311 121.223 0.040 0.000 2.275 168 L HA 0.259 4.746 4.340 0.244 0.000 0.215 168 L C 0.764 177.662 176.870 0.047 0.000 1.119 168 L CA 1.032 55.892 54.840 0.034 0.000 0.790 168 L CB -1.202 40.872 42.059 0.025 0.000 0.919 168 L HN 0.140 nan 8.230 nan 0.000 0.443 169 L N 0.982 122.251 121.223 0.076 0.000 2.453 169 L HA 0.158 4.644 4.340 0.244 0.000 0.272 169 L C 0.490 177.446 176.870 0.144 0.000 1.182 169 L CA 0.266 55.173 54.840 0.111 0.000 0.858 169 L CB 0.449 42.590 42.059 0.135 0.000 1.120 169 L HN 0.185 nan 8.230 nan 0.000 0.474 170 T N 4.091 118.707 114.554 0.103 0.000 2.779 170 T HA 0.647 5.144 4.350 0.244 0.000 0.280 170 T C -0.643 174.108 174.700 0.084 0.000 0.987 170 T CA -0.396 61.710 62.100 0.010 0.000 0.966 170 T CB 0.301 69.150 68.868 -0.032 0.000 0.933 170 T HN 0.388 nan 8.240 nan 0.000 0.442 171 F N 0.000 119.947 119.950 -0.005 0.000 2.286 171 F HA 0.000 4.674 4.527 0.246 0.000 0.279 171 F CA 0.000 57.997 58.000 -0.006 0.000 1.383 171 F CB 0.000 38.996 39.000 -0.007 0.000 1.145 171 F HN 0.000 nan 8.300 nan 0.000 0.574