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 1uw6_1_N DATA FIRST_RESID 0 DATA SEQUENCE EFDRADILYN IRQTSRPDVI PTQRDRPVAV SVSLKFINIL EVNEITNEVD DATA SEQUENCE VVFWQQTTWS DRTLAWNSSH SPDQVSVPIS SLWVPDLAAY NAISKPEVLT DATA SEQUENCE PQLARVVSDG EVLYMPSIRQ RFScDVSGVD TESGATcRIK IGSWTHHSRE DATA SEQUENCE ISVDPTTENS DDSEYFSQYS RFEILDVTQK KNSVTYSCCP EAYEDVEVSL DATA SEQUENCE NFRKKGRS 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.315 176.600 -0.475 0.000 1.382 0 E CA 0.000 56.215 56.400 -0.309 0.000 0.976 0 E CB 0.000 29.623 29.700 -0.128 0.000 0.812 1 F N 2.339 122.328 119.950 0.065 0.000 2.522 1 F HA 0.363 4.890 4.527 0.000 0.000 0.324 1 F C 0.715 176.509 175.800 -0.011 0.000 1.077 1 F CA -0.753 57.250 58.000 0.006 0.000 0.944 1 F CB 1.126 40.100 39.000 -0.044 0.000 1.175 1 F HN 0.300 nan 8.300 nan 0.000 0.468 2 D N 0.328 120.821 120.400 0.154 0.000 2.478 2 D HA 0.348 4.988 4.640 0.000 0.000 0.263 2 D C 0.962 177.268 176.300 0.009 0.000 1.153 2 D CA -0.663 53.378 54.000 0.069 0.000 1.038 2 D CB 0.642 41.463 40.800 0.035 0.000 1.120 2 D HN 0.428 nan 8.370 nan 0.000 0.564 3 R N -0.516 119.974 120.500 -0.018 0.000 2.091 3 R HA -0.099 4.241 4.340 0.000 0.000 0.238 3 R C 2.144 178.393 176.300 -0.086 0.000 1.136 3 R CA 1.913 57.971 56.100 -0.070 0.000 0.959 3 R CB -0.625 29.651 30.300 -0.040 0.000 0.856 3 R HN 0.597 nan 8.270 nan 0.000 0.437 4 A N 1.277 124.070 122.820 -0.045 0.000 1.908 4 A HA -0.225 4.095 4.320 0.000 0.000 0.218 4 A C 1.540 179.108 177.584 -0.026 0.000 1.181 4 A CA 2.005 54.020 52.037 -0.036 0.000 0.627 4 A CB -0.462 18.517 19.000 -0.036 0.000 0.818 4 A HN 0.226 nan 8.150 nan 0.000 0.445 5 D N -0.011 120.376 120.400 -0.023 0.000 2.097 5 D HA -0.105 4.535 4.640 0.000 0.000 0.197 5 D C 1.893 178.112 176.300 -0.135 0.000 0.984 5 D CA 1.284 55.286 54.000 0.003 0.000 0.826 5 D CB -0.406 40.466 40.800 0.119 0.000 0.973 5 D HN 0.535 nan 8.370 nan 0.000 0.460 6 I N 0.556 120.943 120.570 -0.305 0.000 2.226 6 I HA -0.234 3.936 4.170 0.000 0.000 0.245 6 I C 2.426 178.301 176.117 -0.404 0.000 1.100 6 I CA 0.745 61.680 61.300 -0.608 0.000 1.374 6 I CB -0.156 37.268 38.000 -0.959 0.000 1.057 6 I HN -0.051 nan 8.210 nan 0.000 0.413 7 L N -0.794 120.285 121.223 -0.240 0.000 2.093 7 L HA -0.233 4.107 4.340 0.000 0.000 0.208 7 L C 2.647 179.480 176.870 -0.061 0.000 1.085 7 L CA 1.261 56.017 54.840 -0.140 0.000 0.755 7 L CB -0.679 41.328 42.059 -0.087 0.000 0.904 7 L HN 0.235 nan 8.230 nan 0.000 0.435 8 Y N 1.293 121.511 120.300 -0.138 0.000 2.145 8 Y HA -0.281 4.270 4.550 0.000 0.000 0.286 8 Y C 2.479 178.315 175.900 -0.107 0.000 1.145 8 Y CA 1.798 59.839 58.100 -0.099 0.000 1.148 8 Y CB -0.247 38.166 38.460 -0.079 0.000 0.981 8 Y HN 0.203 nan 8.280 nan 0.000 0.507 9 N N 0.558 119.173 118.700 -0.142 0.000 2.120 9 N HA -0.190 4.551 4.740 0.000 0.000 0.188 9 N C 1.996 177.378 175.510 -0.213 0.000 1.024 9 N CA 1.935 54.849 53.050 -0.225 0.000 0.852 9 N CB -0.526 37.833 38.487 -0.214 0.000 1.003 9 N HN 0.460 nan 8.380 nan 0.000 0.424 10 I N 0.823 121.284 120.570 -0.183 0.000 2.142 10 I HA -0.263 3.907 4.170 0.000 0.000 0.240 10 I C 2.630 178.677 176.117 -0.117 0.000 1.078 10 I CA 1.006 62.235 61.300 -0.118 0.000 1.343 10 I CB -0.198 37.742 38.000 -0.099 0.000 1.046 10 I HN 0.119 nan 8.210 nan 0.000 0.405 11 R N 0.583 120.999 120.500 -0.141 0.000 2.083 11 R HA -0.222 4.118 4.340 0.000 0.000 0.237 11 R C 2.323 178.513 176.300 -0.183 0.000 1.137 11 R CA 1.561 57.582 56.100 -0.132 0.000 0.951 11 R CB -0.090 30.147 30.300 -0.105 0.000 0.851 11 R HN 0.338 nan 8.270 nan 0.000 0.434 12 Q N -0.619 118.988 119.800 -0.321 0.000 2.291 12 Q HA -0.075 4.265 4.340 0.000 0.000 0.205 12 Q C 1.673 177.563 176.000 -0.183 0.000 0.970 12 Q CA 1.934 57.543 55.803 -0.325 0.000 0.876 12 Q CB 0.345 28.746 28.738 -0.562 0.000 0.935 12 Q HN 0.592 nan 8.270 nan 0.000 0.455 13 T N -3.335 111.134 114.554 -0.142 0.000 3.003 13 T HA 0.094 4.444 4.350 0.000 0.000 0.261 13 T C 0.789 175.464 174.700 -0.043 0.000 1.003 13 T CA 0.200 62.251 62.100 -0.081 0.000 0.917 13 T CB 0.017 68.844 68.868 -0.069 0.000 1.084 13 T HN 0.150 nan 8.240 nan 0.000 0.522 14 S N 2.633 118.308 115.700 -0.042 0.000 2.702 14 S HA 0.059 4.529 4.470 0.000 0.000 0.314 14 S C 0.124 174.732 174.600 0.012 0.000 1.244 14 S CA -0.452 57.747 58.200 -0.001 0.000 1.058 14 S CB 0.018 63.214 63.200 -0.006 0.000 0.783 14 S HN 0.385 nan 8.310 nan 0.000 0.503 15 R N 3.850 124.375 120.500 0.042 0.000 2.664 15 R HA 0.246 4.586 4.340 0.000 0.000 0.281 15 R C -2.321 174.043 176.300 0.107 0.000 1.383 15 R CA -1.909 54.221 56.100 0.051 0.000 1.563 15 R CB 0.729 31.046 30.300 0.028 0.000 1.131 15 R HN 0.519 nan 8.270 nan 0.000 0.599 16 P HA -0.114 nan 4.420 nan 0.000 0.219 16 P C 0.264 177.705 177.300 0.234 0.000 1.146 16 P CA 1.146 64.336 63.100 0.150 0.000 0.808 16 P CB 0.395 32.136 31.700 0.069 0.000 0.779 17 D N -1.590 118.918 120.400 0.179 0.000 2.339 17 D HA 0.047 4.687 4.640 0.000 0.000 0.217 17 D C 0.050 176.475 176.300 0.208 0.000 1.050 17 D CA 0.381 54.499 54.000 0.197 0.000 0.856 17 D CB 0.224 41.088 40.800 0.106 0.000 0.922 17 D HN 0.046 nan 8.370 nan 0.000 0.518 18 V N 2.280 122.279 119.914 0.142 0.000 2.334 18 V HA 0.226 4.346 4.120 0.000 0.000 0.281 18 V C 0.448 176.289 176.094 -0.421 0.000 1.016 18 V CA -1.079 61.188 62.300 -0.055 0.000 0.832 18 V CB 2.052 33.844 31.823 -0.052 0.000 0.999 18 V HN 0.041 nan 8.190 nan 0.000 0.439 19 I N 8.150 128.313 120.570 -0.679 0.000 2.741 19 I HA 0.126 4.296 4.170 0.000 0.000 0.288 19 I C -1.277 174.324 176.117 -0.860 0.000 1.192 19 I CA -1.107 59.367 61.300 -1.377 0.000 1.426 19 I CB 1.344 38.759 38.000 -0.975 0.000 1.367 19 I HN 0.493 nan 8.210 nan 0.000 0.563 20 P HA 0.044 nan 4.420 nan 0.000 0.228 20 P C -0.141 176.986 177.300 -0.289 0.000 1.748 20 P CA -0.138 62.724 63.100 -0.396 0.000 0.909 20 P CB -0.588 30.983 31.700 -0.216 0.000 1.882 21 T N 2.028 116.405 114.554 -0.296 0.000 2.853 21 T HA 0.077 4.427 4.350 0.000 0.000 0.298 21 T C 0.243 174.875 174.700 -0.113 0.000 0.978 21 T CA 0.453 62.439 62.100 -0.190 0.000 1.152 21 T CB 0.059 68.821 68.868 -0.177 0.000 0.914 21 T HN 0.180 nan 8.240 nan 0.000 0.539 22 Q N 2.606 122.361 119.800 -0.075 0.000 2.342 22 Q HA 0.396 4.736 4.340 0.000 0.000 0.267 22 Q C 0.243 176.224 176.000 -0.032 0.000 1.038 22 Q CA -0.739 55.036 55.803 -0.045 0.000 0.832 22 Q CB 1.542 30.263 28.738 -0.030 0.000 1.323 22 Q HN 0.718 nan 8.270 nan 0.000 0.448 23 R N 1.669 122.154 120.500 -0.025 0.000 3.416 23 R HA -0.214 4.126 4.340 0.000 0.000 0.263 23 R C -0.692 175.599 176.300 -0.015 0.000 1.053 23 R CA 0.791 56.882 56.100 -0.016 0.000 0.705 23 R CB -1.298 28.995 30.300 -0.012 0.000 1.124 23 R HN 0.790 nan 8.270 nan 0.000 0.444 24 D N -1.746 118.643 120.400 -0.018 0.000 2.931 24 D HA -0.256 4.384 4.640 0.000 0.000 0.228 24 D C -0.180 176.115 176.300 -0.008 0.000 1.180 24 D CA 1.717 55.709 54.000 -0.013 0.000 0.784 24 D CB -0.505 40.292 40.800 -0.006 0.000 1.093 24 D HN 0.582 nan 8.370 nan 0.000 0.421 25 R N 0.557 121.049 120.500 -0.014 0.000 2.500 25 R HA 0.417 4.758 4.340 0.000 0.000 0.277 25 R C -2.063 174.229 176.300 -0.015 0.000 1.026 25 R CA -1.436 54.660 56.100 -0.007 0.000 1.058 25 R CB 0.740 31.037 30.300 -0.004 0.000 1.078 25 R HN -0.028 nan 8.270 nan 0.000 0.509 26 P HA -0.013 nan 4.420 nan 0.000 0.269 26 P C -0.358 176.935 177.300 -0.012 0.000 1.215 26 P CA -0.161 62.936 63.100 -0.004 0.000 0.780 26 P CB 0.555 32.273 31.700 0.029 0.000 0.898 27 V N 2.290 122.179 119.914 -0.042 0.000 2.446 27 V HA 0.162 4.282 4.120 0.000 0.000 0.276 27 V C 1.086 177.226 176.094 0.077 0.000 1.030 27 V CA -0.111 62.185 62.300 -0.006 0.000 1.033 27 V CB -0.149 31.617 31.823 -0.096 0.000 0.993 27 V HN 0.682 nan 8.190 nan 0.000 0.477 28 A N 6.419 129.302 122.820 0.106 0.000 2.395 28 A HA 0.535 4.855 4.320 0.000 0.000 0.286 28 A C -0.199 177.505 177.584 0.200 0.000 1.193 28 A CA -0.174 51.940 52.037 0.128 0.000 0.852 28 A CB 0.030 19.091 19.000 0.101 0.000 1.118 28 A HN 0.650 nan 8.150 nan 0.000 0.524 29 V N 2.933 122.964 119.914 0.195 0.000 2.483 29 V HA 0.476 4.596 4.120 0.000 0.000 0.295 29 V C 0.340 176.550 176.094 0.194 0.000 1.035 29 V CA -0.357 62.089 62.300 0.244 0.000 0.896 29 V CB 1.841 33.781 31.823 0.195 0.000 0.986 29 V HN 0.856 nan 8.190 nan 0.000 0.447 30 S N 3.138 118.966 115.700 0.214 0.000 2.454 30 S HA 0.796 5.266 4.470 0.000 0.000 0.306 30 S C -0.551 174.145 174.600 0.160 0.000 1.100 30 S CA -0.592 57.703 58.200 0.157 0.000 1.087 30 S CB 1.769 65.049 63.200 0.134 0.000 1.019 30 S HN 0.510 nan 8.310 nan 0.000 0.480 31 V N 1.572 121.559 119.914 0.121 0.000 2.789 31 V HA 0.895 5.015 4.120 0.000 0.000 0.311 31 V C -0.302 175.835 176.094 0.071 0.000 1.073 31 V CA -0.689 61.675 62.300 0.107 0.000 0.921 31 V CB 1.904 33.784 31.823 0.096 0.000 1.009 31 V HN 0.808 nan 8.190 nan 0.000 0.426 32 S N 3.414 119.150 115.700 0.059 0.000 2.543 32 S HA 0.711 5.181 4.470 0.000 0.000 0.273 32 S C -1.582 173.015 174.600 -0.006 0.000 1.152 32 S CA -0.574 57.643 58.200 0.029 0.000 0.910 32 S CB 1.204 64.441 63.200 0.060 0.000 1.105 32 S HN 0.664 nan 8.310 nan 0.000 0.465 33 L N 4.691 125.840 121.223 -0.123 0.000 2.287 33 L HA 0.594 4.934 4.340 0.000 0.000 0.287 33 L C -0.222 176.441 176.870 -0.345 0.000 1.022 33 L CA -0.876 53.776 54.840 -0.314 0.000 0.814 33 L CB 1.464 43.063 42.059 -0.767 0.000 1.217 33 L HN 0.492 nan 8.230 nan 0.000 0.420 34 K N 4.413 124.713 120.400 -0.166 0.000 2.292 34 K HA 0.395 4.715 4.320 0.000 0.000 0.270 34 K C -0.770 175.711 176.600 -0.199 0.000 1.062 34 K CA -0.437 55.801 56.287 -0.080 0.000 0.916 34 K CB 1.019 33.622 32.500 0.172 0.000 1.166 34 K HN 0.229 nan 8.250 nan 0.000 0.458 35 F N 2.912 122.882 119.950 0.033 0.000 2.504 35 F HA 0.043 4.570 4.527 0.000 0.000 0.369 35 F C 1.714 177.606 175.800 0.154 0.000 1.082 35 F CA -0.274 57.790 58.000 0.106 0.000 1.216 35 F CB 0.414 39.441 39.000 0.046 0.000 1.108 35 F HN 0.355 nan 8.300 nan 0.000 0.554 36 I N 1.109 121.811 120.570 0.219 0.000 3.300 36 I HA 0.109 4.280 4.170 0.000 0.000 0.279 36 I C 0.457 176.473 176.117 -0.168 0.000 1.172 36 I CA 0.708 61.984 61.300 -0.040 0.000 1.431 36 I CB -0.488 37.370 38.000 -0.237 0.000 1.240 36 I HN 0.483 nan 8.210 nan 0.000 0.453 37 N N 0.190 118.924 118.700 0.058 0.000 2.504 37 N HA 0.438 5.178 4.740 0.000 0.000 0.268 37 N C -1.508 174.148 175.510 0.243 0.000 1.184 37 N CA -0.340 52.671 53.050 -0.064 0.000 0.875 37 N CB 2.916 41.355 38.487 -0.080 0.000 1.630 37 N HN -0.149 nan 8.380 nan 0.000 0.486 38 I N 3.262 123.997 120.570 0.275 0.000 2.382 38 I HA 0.282 4.452 4.170 0.000 0.000 0.285 38 I C 1.189 177.431 176.117 0.207 0.000 1.007 38 I CA -0.311 61.064 61.300 0.124 0.000 1.142 38 I CB 1.513 39.418 38.000 -0.160 0.000 1.289 38 I HN 0.441 nan 8.210 nan 0.000 0.453 39 L N 4.363 125.674 121.223 0.147 0.000 2.298 39 L HA 0.329 4.669 4.340 0.000 0.000 0.209 39 L C 0.723 177.726 176.870 0.222 0.000 1.084 39 L CA 0.587 55.536 54.840 0.182 0.000 0.816 39 L CB 0.155 42.283 42.059 0.115 0.000 0.967 39 L HN 0.580 nan 8.230 nan 0.000 0.460 40 E N -0.243 120.054 120.200 0.161 0.000 2.352 40 E HA 0.505 4.856 4.350 0.000 0.000 0.280 40 E C -1.813 174.840 176.600 0.089 0.000 0.930 40 E CA -0.384 56.118 56.400 0.170 0.000 0.765 40 E CB 2.982 32.753 29.700 0.119 0.000 1.219 40 E HN -0.257 nan 8.360 nan 0.000 0.434 41 V N 3.548 123.553 119.914 0.151 0.000 2.841 41 V HA 0.492 4.612 4.120 0.000 0.000 0.310 41 V C -0.950 175.229 176.094 0.141 0.000 1.090 41 V CA -0.856 61.508 62.300 0.106 0.000 0.930 41 V CB 2.200 34.062 31.823 0.064 0.000 1.014 41 V HN 0.642 nan 8.190 nan 0.000 0.425 42 N N 2.660 121.425 118.700 0.108 0.000 2.540 42 N HA 0.279 5.019 4.740 0.000 0.000 0.275 42 N C 0.373 175.929 175.510 0.077 0.000 1.053 42 N CA -0.300 52.805 53.050 0.091 0.000 0.876 42 N CB 2.311 40.843 38.487 0.074 0.000 1.284 42 N HN 0.818 nan 8.380 nan 0.000 0.518 43 E N 3.221 123.464 120.200 0.072 0.000 2.285 43 E HA -0.004 4.347 4.350 0.000 0.000 0.194 43 E C 1.358 177.982 176.600 0.040 0.000 0.997 43 E CA 0.486 56.917 56.400 0.051 0.000 0.845 43 E CB 0.374 30.099 29.700 0.042 0.000 0.782 43 E HN 0.572 nan 8.360 nan 0.000 0.491 44 I N 0.818 121.414 120.570 0.042 0.000 2.193 44 I HA -0.181 3.989 4.170 0.000 0.000 0.240 44 I C 2.629 178.767 176.117 0.035 0.000 1.084 44 I CA 1.637 62.957 61.300 0.034 0.000 1.365 44 I CB -1.586 36.433 38.000 0.032 0.000 1.064 44 I HN 0.193 nan 8.210 nan 0.000 0.410 45 T N -2.458 112.121 114.554 0.041 0.000 3.081 45 T HA 0.055 4.405 4.350 0.000 0.000 0.255 45 T C 0.807 175.536 174.700 0.047 0.000 1.113 45 T CA -0.031 62.093 62.100 0.041 0.000 1.082 45 T CB -0.283 68.609 68.868 0.040 0.000 0.939 45 T HN 0.238 nan 8.240 nan 0.000 0.506 46 N N 2.040 120.771 118.700 0.052 0.000 2.727 46 N HA -0.123 4.617 4.740 0.000 0.000 0.251 46 N C -1.023 174.533 175.510 0.077 0.000 1.040 46 N CA 0.794 53.880 53.050 0.061 0.000 0.712 46 N CB -1.175 37.343 38.487 0.052 0.000 0.912 46 N HN 0.766 nan 8.380 nan 0.000 0.545 47 E N -0.658 119.590 120.200 0.081 0.000 2.266 47 E HA 0.676 5.026 4.350 0.000 0.000 0.268 47 E C -0.229 176.428 176.600 0.096 0.000 0.879 47 E CA -1.026 55.428 56.400 0.090 0.000 0.762 47 E CB 2.453 32.193 29.700 0.067 0.000 1.199 47 E HN 0.129 nan 8.360 nan 0.000 0.422 48 V N -0.975 119.009 119.914 0.117 0.000 2.925 48 V HA 0.608 4.728 4.120 0.000 0.000 0.311 48 V C -1.205 174.971 176.094 0.137 0.000 1.104 48 V CA -0.883 61.468 62.300 0.086 0.000 0.954 48 V CB 2.138 33.968 31.823 0.013 0.000 1.022 48 V HN 0.607 nan 8.190 nan 0.000 0.427 49 D N 2.292 122.748 120.400 0.094 0.000 2.344 49 D HA 0.716 5.356 4.640 0.000 0.000 0.239 49 D C -0.950 175.438 176.300 0.147 0.000 1.064 49 D CA -0.061 54.011 54.000 0.120 0.000 0.829 49 D CB 1.853 42.700 40.800 0.078 0.000 1.129 49 D HN 0.626 nan 8.370 nan 0.000 0.506 50 V N 3.161 123.238 119.914 0.272 0.000 2.876 50 V HA 0.487 4.608 4.120 0.000 0.000 0.312 50 V C -0.311 175.991 176.094 0.346 0.000 1.085 50 V CA -0.898 61.607 62.300 0.341 0.000 0.945 50 V CB 2.338 34.451 31.823 0.484 0.000 1.017 50 V HN 0.362 nan 8.190 nan 0.000 0.428 51 V N 4.696 124.778 119.914 0.280 0.000 2.409 51 V HA 0.676 4.797 4.120 0.000 0.000 0.291 51 V C -0.706 175.515 176.094 0.211 0.000 1.020 51 V CA -0.429 61.941 62.300 0.116 0.000 0.848 51 V CB 1.050 32.906 31.823 0.054 0.000 0.990 51 V HN 0.779 nan 8.190 nan 0.000 0.430 52 F N 1.750 121.742 119.950 0.071 0.000 2.626 52 F HA 0.809 5.336 4.527 0.000 0.000 0.311 52 F C -1.475 174.382 175.800 0.095 0.000 1.088 52 F CA -1.543 56.404 58.000 -0.088 0.000 0.949 52 F CB 1.302 40.096 39.000 -0.343 0.000 1.322 52 F HN 0.292 nan 8.300 nan 0.000 0.461 53 W N 2.290 123.632 121.300 0.070 0.000 2.335 53 W HA 0.432 5.092 4.660 0.000 0.000 0.307 53 W C -0.201 176.361 176.519 0.071 0.000 1.117 53 W CA -1.041 56.304 57.345 -0.000 0.000 1.228 53 W CB 1.208 30.657 29.460 -0.018 0.000 1.240 53 W HN 0.695 nan 8.180 nan 0.000 0.468 54 Q N 3.000 122.962 119.800 0.270 0.000 2.681 54 Q HA 0.071 4.412 4.340 0.000 0.000 0.222 54 Q C 0.205 176.261 176.000 0.093 0.000 1.258 54 Q CA -0.193 55.734 55.803 0.208 0.000 1.014 54 Q CB 0.415 29.296 28.738 0.238 0.000 1.384 54 Q HN 0.471 nan 8.270 nan 0.000 0.570 55 Q N 2.375 122.246 119.800 0.119 0.000 2.262 55 Q HA 0.083 4.423 4.340 0.000 0.000 0.272 55 Q C -1.136 174.937 176.000 0.121 0.000 1.076 55 Q CA 0.547 56.410 55.803 0.100 0.000 0.905 55 Q CB 0.580 29.393 28.738 0.126 0.000 1.182 55 Q HN 0.431 nan 8.270 nan 0.000 0.390 56 T N 3.296 117.942 114.554 0.154 0.000 2.881 56 T HA 0.468 4.818 4.350 0.000 0.000 0.290 56 T C -0.809 174.107 174.700 0.360 0.000 1.000 56 T CA -0.579 61.692 62.100 0.285 0.000 0.978 56 T CB 1.928 71.024 68.868 0.379 0.000 0.997 56 T HN 0.442 nan 8.240 nan 0.000 0.443 57 T N 3.085 117.881 114.554 0.403 0.000 2.933 57 T HA 0.752 5.102 4.350 0.000 0.000 0.305 57 T C -1.731 173.253 174.700 0.474 0.000 1.092 57 T CA -0.726 61.519 62.100 0.243 0.000 1.008 57 T CB 0.968 69.912 68.868 0.127 0.000 1.102 57 T HN 0.787 nan 8.240 nan 0.000 0.469 58 W N 1.307 122.678 121.300 0.118 0.000 2.926 58 W HA 0.712 5.372 4.660 0.000 0.000 0.361 58 W C -1.437 175.147 176.519 0.109 0.000 1.195 58 W CA -0.971 56.453 57.345 0.131 0.000 1.177 58 W CB 0.392 29.981 29.460 0.215 0.000 1.453 58 W HN 0.616 nan 8.180 nan 0.000 0.571 59 S N 1.276 117.153 115.700 0.296 0.000 2.472 59 S HA 0.525 4.996 4.470 0.000 0.000 0.303 59 S C -1.633 173.115 174.600 0.245 0.000 1.099 59 S CA -0.366 57.907 58.200 0.123 0.000 1.077 59 S CB 1.414 64.661 63.200 0.078 0.000 1.031 59 S HN 0.581 nan 8.310 nan 0.000 0.487 60 D N 2.458 122.942 120.400 0.140 0.000 2.402 60 D HA 0.365 5.006 4.640 0.000 0.000 0.252 60 D C 0.740 177.083 176.300 0.071 0.000 1.294 60 D CA -0.554 53.543 54.000 0.161 0.000 0.948 60 D CB 0.952 41.928 40.800 0.294 0.000 1.202 60 D HN 0.465 nan 8.370 nan 0.000 0.561 61 R N 1.131 121.654 120.500 0.038 0.000 2.235 61 R HA -0.017 4.324 4.340 0.000 0.000 0.213 61 R C 1.736 178.050 176.300 0.023 0.000 1.059 61 R CA 0.946 57.054 56.100 0.014 0.000 0.997 61 R CB -1.040 29.260 30.300 0.001 0.000 0.884 61 R HN 0.537 nan 8.270 nan 0.000 0.462 62 T N -1.746 112.828 114.554 0.033 0.000 3.035 62 T HA 0.048 4.398 4.350 0.000 0.000 0.268 62 T C 1.856 176.594 174.700 0.062 0.000 1.109 62 T CA 0.576 62.698 62.100 0.036 0.000 1.119 62 T CB -0.134 68.748 68.868 0.024 0.000 0.900 62 T HN 0.133 nan 8.240 nan 0.000 0.503 63 L N 0.559 121.835 121.223 0.088 0.000 2.446 63 L HA 0.399 4.740 4.340 0.000 0.000 0.219 63 L C 1.812 178.819 176.870 0.228 0.000 1.116 63 L CA -0.206 54.720 54.840 0.143 0.000 0.844 63 L CB -0.646 41.504 42.059 0.152 0.000 0.970 63 L HN 0.296 nan 8.230 nan 0.000 0.457 64 A N 0.755 123.643 122.820 0.113 0.000 2.498 64 A HA 0.194 4.514 4.320 0.000 0.000 0.239 64 A C -0.748 176.939 177.584 0.172 0.000 1.068 64 A CA 0.041 52.095 52.037 0.027 0.000 0.766 64 A CB -0.228 18.739 19.000 -0.054 0.000 1.003 64 A HN 0.416 nan 8.150 nan 0.000 0.497 65 W N 1.490 122.771 121.300 -0.030 0.000 3.031 65 W HA 0.557 5.217 4.660 0.000 0.000 0.337 65 W C -0.574 175.992 176.519 0.079 0.000 1.187 65 W CA -1.216 56.115 57.345 -0.023 0.000 1.166 65 W CB 0.948 30.312 29.460 -0.159 0.000 1.437 65 W HN 0.524 nan 8.180 nan 0.000 0.551 66 N N 1.738 120.652 118.700 0.357 0.000 2.400 66 N HA 0.021 4.761 4.740 0.000 0.000 0.267 66 N C 0.477 176.204 175.510 0.362 0.000 1.208 66 N CA 0.652 53.863 53.050 0.268 0.000 0.951 66 N CB 0.767 39.435 38.487 0.302 0.000 1.227 66 N HN 0.571 nan 8.380 nan 0.000 0.488 67 S N 1.046 116.794 115.700 0.080 0.000 2.622 67 S HA -0.007 4.463 4.470 0.000 0.000 0.236 67 S C 1.605 176.225 174.600 0.032 0.000 0.956 67 S CA -0.016 58.269 58.200 0.141 0.000 0.971 67 S CB -0.374 62.806 63.200 -0.034 0.000 0.782 67 S HN 0.475 nan 8.310 nan 0.000 0.468 68 S N 1.548 117.234 115.700 -0.023 0.000 2.383 68 S HA -0.157 4.313 4.470 0.000 0.000 0.229 68 S C 1.045 175.316 174.600 -0.549 0.000 1.030 68 S CA 0.800 58.842 58.200 -0.263 0.000 1.002 68 S CB -0.720 62.339 63.200 -0.235 0.000 0.829 68 S HN 0.795 nan 8.310 nan 0.000 0.467 69 H N 0.201 119.307 119.070 0.060 0.000 2.665 69 H HA 0.556 5.113 4.556 0.000 0.000 0.248 69 H C -0.538 174.833 175.328 0.071 0.000 1.175 69 H CA -0.225 55.847 56.048 0.041 0.000 0.952 69 H CB 0.501 30.260 29.762 -0.006 0.000 1.883 69 H HN 0.299 nan 8.280 nan 0.000 0.623 70 S N 1.081 116.906 115.700 0.208 0.000 2.627 70 S HA 0.420 4.890 4.470 0.000 0.000 0.283 70 S C -2.604 172.155 174.600 0.265 0.000 1.127 70 S CA -1.247 57.113 58.200 0.266 0.000 0.863 70 S CB 2.544 66.020 63.200 0.460 0.000 1.121 70 S HN -0.008 nan 8.310 nan 0.000 0.479 71 P HA 0.058 nan 4.420 nan 0.000 0.264 71 P C -0.018 177.522 177.300 0.400 0.000 1.179 71 P CA 0.269 63.509 63.100 0.234 0.000 0.763 71 P CB 0.302 32.103 31.700 0.167 0.000 0.806 72 D N 1.696 122.262 120.400 0.276 0.000 2.369 72 D HA -0.010 4.630 4.640 0.000 0.000 0.211 72 D C -0.068 176.383 176.300 0.253 0.000 1.077 72 D CA 0.475 54.612 54.000 0.228 0.000 0.842 72 D CB 0.473 41.289 40.800 0.026 0.000 0.947 72 D HN 0.420 nan 8.370 nan 0.000 0.509 73 Q N -0.032 119.964 119.800 0.327 0.000 2.379 73 Q HA 0.544 4.885 4.340 0.000 0.000 0.278 73 Q C -1.157 174.984 176.000 0.236 0.000 1.068 73 Q CA -1.070 54.900 55.803 0.277 0.000 0.816 73 Q CB 3.358 32.167 28.738 0.117 0.000 1.387 73 Q HN 0.093 nan 8.270 nan 0.000 0.413 74 V N -1.987 118.044 119.914 0.196 0.000 3.114 74 V HA 0.698 4.818 4.120 0.000 0.000 0.308 74 V C -0.648 175.471 176.094 0.042 0.000 1.168 74 V CA -0.832 61.507 62.300 0.065 0.000 1.015 74 V CB 2.143 33.941 31.823 -0.043 0.000 1.050 74 V HN 0.680 nan 8.190 nan 0.000 0.433 75 S N 1.533 117.239 115.700 0.010 0.000 2.499 75 S HA 0.765 5.235 4.470 0.000 0.000 0.279 75 S C -0.330 174.264 174.600 -0.011 0.000 1.219 75 S CA -0.467 57.734 58.200 0.002 0.000 1.062 75 S CB 1.234 64.432 63.200 -0.003 0.000 0.978 75 S HN 0.839 nan 8.310 nan 0.000 0.489 76 V N 5.223 125.130 119.914 -0.011 0.000 2.588 76 V HA 0.401 4.522 4.120 0.000 0.000 0.304 76 V C -2.512 173.561 176.094 -0.034 0.000 1.042 76 V CA -2.423 59.863 62.300 -0.023 0.000 0.877 76 V CB 1.690 33.504 31.823 -0.015 0.000 0.996 76 V HN 0.585 nan 8.190 nan 0.000 0.425 77 P HA 0.150 nan 4.420 nan 0.000 0.264 77 P C 1.144 178.394 177.300 -0.082 0.000 1.193 77 P CA 0.038 63.106 63.100 -0.053 0.000 0.763 77 P CB 0.411 32.087 31.700 -0.040 0.000 0.810 78 I N 1.055 121.536 120.570 -0.149 0.000 2.567 78 I HA -0.201 3.969 4.170 0.000 0.000 0.257 78 I C 1.639 177.679 176.117 -0.128 0.000 1.184 78 I CA 1.606 62.777 61.300 -0.214 0.000 1.451 78 I CB -0.869 36.851 38.000 -0.467 0.000 1.089 78 I HN 0.222 nan 8.210 nan 0.000 0.441 79 S N 0.357 116.003 115.700 -0.091 0.000 2.469 79 S HA -0.075 4.396 4.470 0.000 0.000 0.238 79 S C 1.758 176.339 174.600 -0.032 0.000 0.998 79 S CA 1.239 59.405 58.200 -0.057 0.000 0.957 79 S CB -0.626 62.548 63.200 -0.044 0.000 0.764 79 S HN 0.532 nan 8.310 nan 0.000 0.514 80 S N 0.738 116.421 115.700 -0.028 0.000 2.556 80 S HA 0.469 4.939 4.470 0.000 0.000 0.216 80 S C 0.126 174.743 174.600 0.027 0.000 0.970 80 S CA -0.330 57.865 58.200 -0.009 0.000 0.912 80 S CB -0.152 63.035 63.200 -0.021 0.000 0.790 80 S HN 0.427 nan 8.310 nan 0.000 0.504 81 L N 0.031 121.279 121.223 0.042 0.000 2.354 81 L HA 0.531 4.871 4.340 0.000 0.000 0.264 81 L C -0.760 176.211 176.870 0.167 0.000 1.008 81 L CA -0.995 53.924 54.840 0.131 0.000 0.819 81 L CB 1.474 43.623 42.059 0.150 0.000 1.339 81 L HN 0.327 nan 8.230 nan 0.000 0.420 82 W N 2.869 124.218 121.300 0.081 0.000 2.216 82 W HA 0.485 5.145 4.660 0.000 0.000 0.326 82 W C -1.098 175.431 176.519 0.016 0.000 1.319 82 W CA 0.053 57.413 57.345 0.026 0.000 1.213 82 W CB 0.781 30.243 29.460 0.004 0.000 1.171 82 W HN 0.087 nan 8.180 nan 0.000 0.557 83 V N 8.377 127.658 119.914 -1.056 0.000 2.709 83 V HA 0.351 4.471 4.120 0.000 0.000 0.308 83 V C -1.854 173.106 176.094 -1.891 0.000 1.062 83 V CA -2.138 59.424 62.300 -1.230 0.000 0.901 83 V CB 1.985 33.474 31.823 -0.556 0.000 1.003 83 V HN 0.466 nan 8.190 nan 0.000 0.425 84 P HA 0.125 nan 4.420 nan 0.000 0.268 84 P C -0.517 176.471 177.300 -0.521 0.000 1.204 84 P CA -0.086 62.319 63.100 -1.158 0.000 0.768 84 P CB 0.372 31.687 31.700 -0.641 0.000 0.842 85 D N 3.613 123.886 120.400 -0.213 0.000 2.801 85 D HA 0.046 4.686 4.640 0.000 0.000 0.232 85 D C -0.100 176.239 176.300 0.065 0.000 1.128 85 D CA -0.012 53.964 54.000 -0.039 0.000 1.003 85 D CB -0.642 40.221 40.800 0.105 0.000 1.110 85 D HN 0.261 nan 8.370 nan 0.000 0.477 86 L N 0.492 121.730 121.223 0.026 0.000 2.397 86 L HA 0.529 4.870 4.340 0.000 0.000 0.271 86 L C 0.535 177.466 176.870 0.102 0.000 1.148 86 L CA -0.545 54.361 54.840 0.109 0.000 0.825 86 L CB 1.121 43.239 42.059 0.098 0.000 1.117 86 L HN 0.290 nan 8.230 nan 0.000 0.456 87 A N 2.361 125.281 122.820 0.166 0.000 2.475 87 A HA 0.798 5.119 4.320 0.000 0.000 0.301 87 A C -0.642 177.073 177.584 0.218 0.000 1.059 87 A CA -0.589 51.497 52.037 0.082 0.000 0.710 87 A CB 1.633 20.548 19.000 -0.143 0.000 1.288 87 A HN 0.727 nan 8.150 nan 0.000 0.408 88 A N 0.903 123.846 122.820 0.204 0.000 2.347 88 A HA 0.525 4.845 4.320 0.000 0.000 0.287 88 A C 0.047 177.825 177.584 0.323 0.000 1.199 88 A CA -0.241 51.995 52.037 0.333 0.000 0.851 88 A CB -0.420 18.869 19.000 0.483 0.000 1.118 88 A HN 0.828 nan 8.150 nan 0.000 0.525 89 Y N 1.985 122.412 120.300 0.213 0.000 2.421 89 Y HA -0.143 4.407 4.550 0.000 0.000 0.292 89 Y C 1.987 177.995 175.900 0.181 0.000 1.136 89 Y CA 1.892 60.125 58.100 0.222 0.000 1.255 89 Y CB 0.026 38.617 38.460 0.217 0.000 0.991 89 Y HN 0.835 nan 8.280 nan 0.000 0.552 90 N N -0.178 118.737 118.700 0.359 0.000 2.214 90 N HA 0.209 4.950 4.740 0.000 0.000 0.214 90 N C 0.117 175.796 175.510 0.282 0.000 1.132 90 N CA 0.315 53.538 53.050 0.288 0.000 0.856 90 N CB -0.173 38.471 38.487 0.263 0.000 1.020 90 N HN 0.033 nan 8.380 nan 0.000 0.509 91 A N 1.242 124.182 122.820 0.201 0.000 2.425 91 A HA 0.427 4.747 4.320 0.000 0.000 0.249 91 A C 1.116 178.628 177.584 -0.121 0.000 1.084 91 A CA -0.510 51.454 52.037 -0.121 0.000 0.781 91 A CB -0.073 18.815 19.000 -0.188 0.000 1.019 91 A HN 0.490 nan 8.150 nan 0.000 0.490 92 I N -0.210 120.246 120.570 -0.191 0.000 4.147 92 I HA 0.289 4.459 4.170 0.000 0.000 0.329 92 I C 0.339 176.378 176.117 -0.131 0.000 1.424 92 I CA 0.193 61.427 61.300 -0.111 0.000 1.127 92 I CB -0.026 37.943 38.000 -0.051 0.000 1.128 92 I HN 0.448 nan 8.210 nan 0.000 0.417 93 S N 0.943 116.529 115.700 -0.189 0.000 2.627 93 S HA 0.581 5.051 4.470 0.000 0.000 0.283 93 S C -0.509 173.992 174.600 -0.166 0.000 1.127 93 S CA -0.890 57.217 58.200 -0.155 0.000 0.863 93 S CB 1.881 64.996 63.200 -0.142 0.000 1.121 93 S HN 0.366 nan 8.310 nan 0.000 0.479 94 K N 0.228 120.550 120.400 -0.130 0.000 2.237 94 K HA 0.528 4.848 4.320 0.000 0.000 0.270 94 K C -2.755 173.780 176.600 -0.109 0.000 1.015 94 K CA -1.324 54.889 56.287 -0.123 0.000 0.949 94 K CB -0.492 31.944 32.500 -0.108 0.000 0.976 94 K HN 0.321 nan 8.250 nan 0.000 0.472 95 P HA 0.003 nan 4.420 nan 0.000 0.271 95 P C -1.167 176.089 177.300 -0.074 0.000 1.226 95 P CA -0.010 63.050 63.100 -0.066 0.000 0.765 95 P CB 0.759 32.448 31.700 -0.018 0.000 0.835 96 E N 2.875 123.023 120.200 -0.087 0.000 2.081 96 E HA 0.251 4.601 4.350 0.000 0.000 0.281 96 E C -0.815 175.731 176.600 -0.089 0.000 0.986 96 E CA -0.732 55.622 56.400 -0.076 0.000 0.796 96 E CB 0.542 30.200 29.700 -0.070 0.000 1.085 96 E HN 0.139 nan 8.360 nan 0.000 0.398 97 V N 7.030 126.905 119.914 -0.064 0.000 2.455 97 V HA 0.044 4.164 4.120 0.000 0.000 0.273 97 V C 1.157 177.219 176.094 -0.053 0.000 1.045 97 V CA 0.014 62.277 62.300 -0.061 0.000 0.976 97 V CB 1.007 32.821 31.823 -0.016 0.000 0.993 97 V HN 0.805 nan 8.190 nan 0.000 0.475 98 L N 3.753 124.938 121.223 -0.065 0.000 2.529 98 L HA 0.150 4.490 4.340 0.000 0.000 0.223 98 L C 1.062 177.905 176.870 -0.044 0.000 1.113 98 L CA 0.330 55.142 54.840 -0.046 0.000 0.861 98 L CB -0.076 41.963 42.059 -0.033 0.000 1.012 98 L HN 0.821 nan 8.230 nan 0.000 0.461 99 T N -3.264 111.255 114.554 -0.057 0.000 2.940 99 T HA 0.543 4.893 4.350 0.000 0.000 0.288 99 T C -2.611 172.071 174.700 -0.031 0.000 1.045 99 T CA -2.086 59.974 62.100 -0.067 0.000 1.018 99 T CB 1.173 69.963 68.868 -0.130 0.000 1.151 99 T HN -0.273 nan 8.240 nan 0.000 0.529 100 P HA 0.137 nan 4.420 nan 0.000 0.264 100 P C -0.500 176.829 177.300 0.049 0.000 1.183 100 P CA -0.037 63.063 63.100 -0.001 0.000 0.763 100 P CB 0.127 31.818 31.700 -0.016 0.000 0.807 101 Q N 2.310 122.148 119.800 0.063 0.000 3.181 101 Q HA 0.261 4.601 4.340 0.000 0.000 0.293 101 Q C -0.450 175.588 176.000 0.063 0.000 1.406 101 Q CA -0.030 55.849 55.803 0.127 0.000 1.026 101 Q CB -0.301 28.476 28.738 0.065 0.000 1.630 101 Q HN 0.415 nan 8.270 nan 0.000 0.553 102 L N 0.208 121.503 121.223 0.121 0.000 2.354 102 L HA 0.834 5.174 4.340 0.000 0.000 0.269 102 L C -0.372 176.575 176.870 0.128 0.000 1.005 102 L CA -1.080 53.791 54.840 0.052 0.000 0.819 102 L CB 1.768 43.842 42.059 0.025 0.000 1.311 102 L HN 0.228 nan 8.230 nan 0.000 0.423 103 A N 1.830 124.677 122.820 0.044 0.000 2.337 103 A HA 0.819 5.139 4.320 0.000 0.000 0.331 103 A C -0.783 176.817 177.584 0.027 0.000 1.137 103 A CA -0.620 51.468 52.037 0.085 0.000 0.807 103 A CB 1.511 20.511 19.000 -0.001 0.000 1.250 103 A HN 0.679 nan 8.150 nan 0.000 0.468 104 R N 0.694 121.200 120.500 0.010 0.000 2.265 104 R HA 0.558 4.898 4.340 0.000 0.000 0.319 104 R C -1.445 174.836 176.300 -0.032 0.000 1.006 104 R CA 0.013 56.110 56.100 -0.005 0.000 0.880 104 R CB 0.875 31.167 30.300 -0.012 0.000 1.077 104 R HN 0.431 nan 8.270 nan 0.000 0.454 105 V N 5.687 125.617 119.914 0.028 0.000 2.444 105 V HA 0.401 4.522 4.120 0.000 0.000 0.294 105 V C -0.360 175.816 176.094 0.137 0.000 1.022 105 V CA -0.877 61.455 62.300 0.054 0.000 0.850 105 V CB 1.813 33.714 31.823 0.129 0.000 0.992 105 V HN 0.516 nan 8.190 nan 0.000 0.426 106 V N 3.777 123.683 119.914 -0.013 0.000 2.743 106 V HA 0.232 4.352 4.120 0.000 0.000 0.301 106 V C 1.576 177.393 176.094 -0.462 0.000 1.057 106 V CA 0.403 62.627 62.300 -0.126 0.000 1.006 106 V CB 1.797 33.538 31.823 -0.136 0.000 1.024 106 V HN 1.058 nan 8.190 nan 0.000 0.473 107 S N 1.491 116.645 115.700 -0.910 0.000 2.440 107 S HA -0.194 4.276 4.470 0.000 0.000 0.238 107 S C 1.141 175.210 174.600 -0.884 0.000 1.010 107 S CA 1.447 58.569 58.200 -1.796 0.000 0.972 107 S CB -0.490 61.722 63.200 -1.646 0.000 0.774 107 S HN 0.973 nan 8.310 nan 0.000 0.501 108 D N 0.040 120.153 120.400 -0.479 0.000 2.340 108 D HA 0.271 4.912 4.640 0.000 0.000 0.220 108 D C 1.389 177.578 176.300 -0.184 0.000 1.039 108 D CA 0.586 54.422 54.000 -0.273 0.000 0.866 108 D CB -0.565 40.123 40.800 -0.187 0.000 0.913 108 D HN 0.620 nan 8.370 nan 0.000 0.523 109 G N -0.222 108.464 108.800 -0.191 0.000 2.176 109 G HA2 -0.239 3.721 3.960 0.000 0.000 0.232 109 G HA3 -0.239 3.721 3.960 0.000 0.000 0.232 109 G C -0.124 174.713 174.900 -0.106 0.000 0.986 109 G CA -0.285 44.761 45.100 -0.090 0.000 0.643 109 G HN 0.289 nan 8.290 nan 0.000 0.522 110 E N 0.463 120.578 120.200 -0.141 0.000 2.344 110 E HA 0.452 4.803 4.350 0.000 0.000 0.270 110 E C 0.374 176.818 176.600 -0.260 0.000 1.021 110 E CA 0.009 56.304 56.400 -0.176 0.000 0.887 110 E CB 1.807 31.428 29.700 -0.131 0.000 0.997 110 E HN 0.311 nan 8.360 nan 0.000 0.429 111 V N 3.828 123.449 119.914 -0.487 0.000 2.628 111 V HA 0.376 4.496 4.120 0.000 0.000 0.306 111 V C -0.398 175.344 176.094 -0.586 0.000 1.045 111 V CA -1.028 60.877 62.300 -0.658 0.000 0.905 111 V CB 1.812 32.872 31.823 -1.271 0.000 0.997 111 V HN 0.430 nan 8.190 nan 0.000 0.436 112 L N 4.656 125.683 121.223 -0.328 0.000 2.349 112 L HA 0.649 4.989 4.340 0.000 0.000 0.278 112 L C -1.544 175.328 176.870 0.004 0.000 0.996 112 L CA -0.410 54.342 54.840 -0.147 0.000 0.825 112 L CB 1.447 43.465 42.059 -0.068 0.000 1.243 112 L HN 0.661 nan 8.230 nan 0.000 0.412 113 Y N 6.022 126.298 120.300 -0.041 0.000 2.338 113 Y HA 0.655 5.205 4.550 0.000 0.000 0.333 113 Y C -0.975 174.968 175.900 0.072 0.000 0.968 113 Y CA -1.333 56.802 58.100 0.058 0.000 1.123 113 Y CB 1.867 40.465 38.460 0.229 0.000 1.165 113 Y HN 0.736 nan 8.280 nan 0.000 0.452 114 M N 10.287 129.663 119.600 -0.374 0.000 2.400 114 M HA 0.374 4.855 4.480 0.000 0.000 0.241 114 M C -2.934 173.087 176.300 -0.464 0.000 1.158 114 M CA -1.649 53.449 55.300 -0.338 0.000 0.613 114 M CB 0.765 33.259 32.600 -0.178 0.000 1.615 114 M HN 0.352 nan 8.290 nan 0.000 0.371 115 P HA 0.142 nan 4.420 nan 0.000 0.275 115 P C -0.611 176.546 177.300 -0.239 0.000 1.228 115 P CA -0.025 62.811 63.100 -0.439 0.000 0.786 115 P CB 1.403 32.825 31.700 -0.464 0.000 0.927 116 S N 2.432 118.019 115.700 -0.189 0.000 2.499 116 S HA 0.419 4.889 4.470 0.000 0.000 0.275 116 S C -0.123 174.386 174.600 -0.151 0.000 1.257 116 S CA -0.606 57.584 58.200 -0.016 0.000 1.050 116 S CB -0.660 62.574 63.200 0.056 0.000 0.937 116 S HN 0.263 nan 8.310 nan 0.000 0.490 117 I N 4.786 125.144 120.570 -0.354 0.000 2.465 117 I HA 0.451 4.621 4.170 0.000 0.000 0.291 117 I C 0.118 175.874 176.117 -0.600 0.000 1.014 117 I CA -0.720 60.259 61.300 -0.535 0.000 1.093 117 I CB 1.958 39.520 38.000 -0.731 0.000 1.267 117 I HN 0.521 nan 8.210 nan 0.000 0.431 118 R N 5.984 126.306 120.500 -0.296 0.000 2.295 118 R HA 0.536 4.876 4.340 0.000 0.000 0.324 118 R C -1.088 175.150 176.300 -0.102 0.000 0.968 118 R CA -0.304 55.699 56.100 -0.162 0.000 0.837 118 R CB 1.456 31.714 30.300 -0.070 0.000 1.133 118 R HN 0.710 nan 8.270 nan 0.000 0.450 119 Q N 3.109 122.919 119.800 0.017 0.000 2.435 119 Q HA 0.366 4.707 4.340 0.000 0.000 0.282 119 Q C -1.402 174.515 176.000 -0.139 0.000 1.020 119 Q CA -0.871 54.886 55.803 -0.077 0.000 0.820 119 Q CB 2.159 30.867 28.738 -0.049 0.000 1.436 119 Q HN 0.560 nan 8.270 nan 0.000 0.395 120 R N 1.495 121.783 120.500 -0.353 0.000 2.532 120 R HA 0.622 4.962 4.340 0.000 0.000 0.295 120 R C -1.144 174.840 176.300 -0.527 0.000 0.968 120 R CA -0.241 55.714 56.100 -0.242 0.000 0.916 120 R CB 1.085 31.323 30.300 -0.104 0.000 1.124 120 R HN 0.365 nan 8.270 nan 0.000 0.463 121 F N -0.622 119.366 119.950 0.062 0.000 2.588 121 F HA 0.315 4.842 4.527 0.000 0.000 0.314 121 F C 0.273 176.100 175.800 0.044 0.000 1.069 121 F CA -0.877 57.157 58.000 0.057 0.000 0.931 121 F CB 2.250 41.283 39.000 0.055 0.000 1.260 121 F HN 0.293 nan 8.300 nan 0.000 0.465 122 S N 2.047 117.890 115.700 0.238 0.000 2.438 122 S HA 0.787 5.258 4.470 0.000 0.000 0.293 122 S C -0.720 173.973 174.600 0.155 0.000 1.141 122 S CA -0.267 58.026 58.200 0.155 0.000 1.080 122 S CB -0.161 63.108 63.200 0.115 0.000 0.978 122 S HN 0.916 nan 8.310 nan 0.000 0.479 123 c N 2.390 121.061 118.600 0.119 0.000 3.259 123 c HA 0.547 5.118 4.570 0.000 0.000 0.344 123 c C -0.882 173.251 174.090 0.070 0.000 1.401 123 c CA -1.047 55.335 56.329 0.088 0.000 1.219 123 c CB 0.399 42.953 42.510 0.073 0.000 1.521 123 c HN 0.651 nan 8.230 nan 0.000 0.455 124 D N 0.789 121.219 120.400 0.049 0.000 2.349 124 D HA 0.323 4.963 4.640 0.000 0.000 0.266 124 D C 0.830 177.147 176.300 0.029 0.000 1.293 124 D CA 0.301 54.319 54.000 0.029 0.000 0.926 124 D CB 1.008 41.813 40.800 0.008 0.000 1.090 124 D HN 0.473 nan 8.370 nan 0.000 0.502 125 V N 2.717 122.649 119.914 0.030 0.000 3.647 125 V HA -0.021 4.100 4.120 0.000 0.000 0.279 125 V C 0.996 177.061 176.094 -0.049 0.000 1.314 125 V CA 0.224 62.535 62.300 0.017 0.000 1.125 125 V CB -0.490 31.376 31.823 0.071 0.000 0.907 125 V HN 0.609 nan 8.190 nan 0.000 0.434 126 S N 1.159 116.836 115.700 -0.039 0.000 2.549 126 S HA 0.404 4.874 4.470 0.000 0.000 0.286 126 S C 1.323 175.869 174.600 -0.090 0.000 1.314 126 S CA 0.493 58.664 58.200 -0.048 0.000 1.062 126 S CB 0.809 63.991 63.200 -0.029 0.000 0.865 126 S HN 1.293 nan 8.310 nan 0.000 0.498 127 G N 1.215 109.965 108.800 -0.083 0.000 2.159 127 G HA2 -0.297 3.663 3.960 0.000 0.000 0.256 127 G HA3 -0.297 3.663 3.960 0.000 0.000 0.256 127 G C 0.597 175.403 174.900 -0.157 0.000 0.977 127 G CA 0.158 45.195 45.100 -0.104 0.000 0.652 127 G HN 1.446 nan 8.290 nan 0.000 0.531 128 V N 0.130 119.932 119.914 -0.188 0.000 2.688 128 V HA -0.046 4.074 4.120 0.000 0.000 0.256 128 V C 1.956 177.985 176.094 -0.108 0.000 1.084 128 V CA 2.974 65.115 62.300 -0.265 0.000 1.103 128 V CB -0.099 31.593 31.823 -0.218 0.000 0.688 128 V HN 0.429 nan 8.190 nan 0.000 0.480 129 D N -0.395 119.971 120.400 -0.058 0.000 2.328 129 D HA 0.117 4.757 4.640 0.000 0.000 0.221 129 D C 0.806 177.085 176.300 -0.034 0.000 1.072 129 D CA 0.663 54.650 54.000 -0.021 0.000 0.850 129 D CB 0.136 40.932 40.800 -0.006 0.000 0.922 129 D HN 0.732 nan 8.370 nan 0.000 0.516 130 T N -3.448 111.071 114.554 -0.058 0.000 2.919 130 T HA 0.337 4.687 4.350 0.000 0.000 0.282 130 T C 1.140 175.808 174.700 -0.053 0.000 1.020 130 T CA -0.669 61.400 62.100 -0.051 0.000 0.994 130 T CB 1.680 70.515 68.868 -0.055 0.000 1.180 130 T HN -0.332 nan 8.240 nan 0.000 0.566 131 E N 0.363 120.537 120.200 -0.043 0.000 2.150 131 E HA -0.081 4.269 4.350 0.000 0.000 0.193 131 E C 2.253 178.822 176.600 -0.052 0.000 0.985 131 E CA 1.579 57.955 56.400 -0.040 0.000 0.814 131 E CB -0.376 29.305 29.700 -0.031 0.000 0.752 131 E HN 0.695 nan 8.360 nan 0.000 0.466 132 S N -0.825 114.839 115.700 -0.060 0.000 2.436 132 S HA 0.139 4.610 4.470 0.000 0.000 0.228 132 S C 1.126 175.665 174.600 -0.102 0.000 1.014 132 S CA 0.855 59.013 58.200 -0.070 0.000 0.950 132 S CB -0.486 62.678 63.200 -0.061 0.000 0.784 132 S HN 0.456 nan 8.310 nan 0.000 0.504 133 G N 0.644 109.366 108.800 -0.129 0.000 2.855 133 G HA2 0.207 4.167 3.960 0.000 0.000 0.352 133 G HA3 0.207 4.167 3.960 0.000 0.000 0.352 133 G C -0.085 174.651 174.900 -0.273 0.000 1.415 133 G CA -0.452 44.516 45.100 -0.220 0.000 0.871 133 G HN 1.377 nan 8.290 nan 0.000 0.543 134 A N -0.802 121.727 122.820 -0.485 0.000 2.279 134 A HA 0.884 5.204 4.320 0.000 0.000 0.303 134 A C 0.480 177.891 177.584 -0.289 0.000 1.108 134 A CA 0.654 52.437 52.037 -0.424 0.000 0.830 134 A CB 1.110 19.744 19.000 -0.611 0.000 1.106 134 A HN 1.655 nan 8.150 nan 0.000 0.493 135 T N 1.014 115.493 114.554 -0.126 0.000 2.864 135 T HA 0.355 4.705 4.350 0.000 0.000 0.310 135 T C -0.729 173.976 174.700 0.009 0.000 1.040 135 T CA -0.225 61.851 62.100 -0.040 0.000 0.977 135 T CB 0.448 69.287 68.868 -0.049 0.000 0.976 135 T HN 0.778 nan 8.240 nan 0.000 0.459 136 c N 5.438 124.076 118.600 0.063 0.000 2.285 136 c HA 0.557 5.127 4.570 0.000 0.000 0.335 136 c C 0.338 174.391 174.090 -0.062 0.000 1.267 136 c CA -0.774 55.569 56.329 0.024 0.000 1.762 136 c CB -0.756 41.778 42.510 0.040 0.000 2.365 136 c HN 0.843 nan 8.230 nan 0.000 0.527 137 R N 5.364 125.836 120.500 -0.046 0.000 2.229 137 R HA 0.590 4.931 4.340 0.000 0.000 0.328 137 R C -0.854 175.393 176.300 -0.087 0.000 1.009 137 R CA -0.216 55.849 56.100 -0.059 0.000 0.864 137 R CB 1.108 31.392 30.300 -0.026 0.000 1.085 137 R HN 0.713 nan 8.270 nan 0.000 0.453 138 I N 3.033 123.518 120.570 -0.143 0.000 2.339 138 I HA 0.221 4.391 4.170 0.000 0.000 0.290 138 I C -0.029 176.045 176.117 -0.072 0.000 0.994 138 I CA -0.510 60.673 61.300 -0.195 0.000 1.191 138 I CB 1.578 39.295 38.000 -0.472 0.000 1.343 138 I HN 0.337 nan 8.210 nan 0.000 0.458 139 K N 8.078 128.495 120.400 0.027 0.000 2.263 139 K HA 0.617 4.937 4.320 0.000 0.000 0.272 139 K C -1.269 175.431 176.600 0.166 0.000 1.033 139 K CA -0.364 55.955 56.287 0.054 0.000 0.884 139 K CB 0.878 33.392 32.500 0.023 0.000 1.107 139 K HN 0.566 nan 8.250 nan 0.000 0.460 140 I N 3.503 124.149 120.570 0.128 0.000 2.498 140 I HA 0.538 4.708 4.170 0.000 0.000 0.290 140 I C 0.115 176.370 176.117 0.231 0.000 1.032 140 I CA -0.924 60.505 61.300 0.215 0.000 1.073 140 I CB 2.069 40.143 38.000 0.123 0.000 1.251 140 I HN 0.865 nan 8.210 nan 0.000 0.426 141 G N 2.601 111.628 108.800 0.378 0.000 2.649 141 G HA2 0.345 4.305 3.960 0.000 0.000 0.290 141 G HA3 0.345 4.305 3.960 0.000 0.000 0.290 141 G C -1.304 173.832 174.900 0.394 0.000 1.426 141 G CA -0.524 44.792 45.100 0.359 0.000 0.794 141 G HN 0.482 nan 8.290 nan 0.000 0.483 142 S N -0.133 115.775 115.700 0.346 0.000 2.537 142 S HA 0.037 4.507 4.470 0.000 0.000 0.286 142 S C 1.128 175.952 174.600 0.373 0.000 1.299 142 S CA -0.169 58.238 58.200 0.345 0.000 1.067 142 S CB 0.147 63.567 63.200 0.366 0.000 0.864 142 S HN 0.574 nan 8.310 nan 0.000 0.494 143 W N 3.907 125.247 121.300 0.067 0.000 2.358 143 W HA -0.125 4.535 4.660 0.000 0.000 0.303 143 W C 1.715 178.175 176.519 -0.098 0.000 1.208 143 W CA 1.755 59.044 57.345 -0.092 0.000 1.274 143 W CB -0.291 29.079 29.460 -0.149 0.000 1.138 143 W HN 0.906 nan 8.180 nan 0.000 0.515 144 T N -3.954 110.641 114.554 0.069 0.000 3.058 144 T HA 0.165 4.515 4.350 0.000 0.000 0.278 144 T C -0.646 174.011 174.700 -0.071 0.000 0.974 144 T CA -0.256 61.800 62.100 -0.073 0.000 0.893 144 T CB -0.379 68.416 68.868 -0.123 0.000 1.138 144 T HN -0.038 nan 8.240 nan 0.000 0.529 145 H N 2.557 121.778 119.070 0.252 0.000 2.504 145 H HA 0.527 5.084 4.556 0.000 0.000 0.322 145 H C 0.305 175.665 175.328 0.054 0.000 1.055 145 H CA -0.813 55.282 56.048 0.078 0.000 1.231 145 H CB 0.741 30.544 29.762 0.069 0.000 1.417 145 H HN 0.504 nan 8.280 nan 0.000 0.472 146 H N -0.295 118.740 119.070 -0.059 0.000 2.408 146 H HA 0.108 4.664 4.556 0.000 0.000 0.352 146 H C 1.408 176.637 175.328 -0.166 0.000 1.607 146 H CA -0.479 55.251 56.048 -0.530 0.000 1.445 146 H CB 0.320 29.646 29.762 -0.727 0.000 1.664 146 H HN 0.520 nan 8.280 nan 0.000 0.605 147 S N -0.860 114.906 115.700 0.110 0.000 2.474 147 S HA -0.112 4.358 4.470 0.000 0.000 0.235 147 S C 1.623 176.306 174.600 0.138 0.000 0.997 147 S CA 0.709 58.966 58.200 0.095 0.000 0.949 147 S CB -0.323 62.888 63.200 0.017 0.000 0.766 147 S HN 0.641 nan 8.310 nan 0.000 0.517 148 R N 0.499 121.169 120.500 0.282 0.000 2.299 148 R HA 0.213 4.553 4.340 0.000 0.000 0.197 148 R C 1.763 178.149 176.300 0.143 0.000 0.971 148 R CA 0.934 57.146 56.100 0.186 0.000 1.030 148 R CB 0.044 30.433 30.300 0.148 0.000 0.932 148 R HN 0.638 nan 8.270 nan 0.000 0.477 149 E N -0.510 119.748 120.200 0.096 0.000 2.306 149 E HA 0.212 4.563 4.350 0.000 0.000 0.201 149 E C 0.069 176.643 176.600 -0.043 0.000 0.874 149 E CA 0.351 56.726 56.400 -0.041 0.000 0.972 149 E CB 0.924 30.545 29.700 -0.131 0.000 0.957 149 E HN 0.054 nan 8.360 nan 0.000 0.492 150 I N 1.782 122.375 120.570 0.039 0.000 2.512 150 I HA 0.160 4.331 4.170 0.000 0.000 0.287 150 I C -0.764 175.417 176.117 0.106 0.000 1.069 150 I CA -0.675 60.670 61.300 0.076 0.000 1.056 150 I CB 2.084 40.166 38.000 0.136 0.000 1.229 150 I HN -0.021 nan 8.210 nan 0.000 0.429 151 S N 5.669 121.426 115.700 0.095 0.000 2.565 151 S HA 0.767 5.238 4.470 0.000 0.000 0.290 151 S C -0.412 174.255 174.600 0.111 0.000 1.150 151 S CA -0.732 57.526 58.200 0.096 0.000 1.058 151 S CB 2.012 65.256 63.200 0.073 0.000 1.032 151 S HN 0.431 nan 8.310 nan 0.000 0.510 152 V N -0.730 119.249 119.914 0.109 0.000 2.409 152 V HA 0.704 4.824 4.120 0.000 0.000 0.291 152 V C -1.292 174.855 176.094 0.088 0.000 1.020 152 V CA -0.707 61.660 62.300 0.111 0.000 0.848 152 V CB 0.819 32.716 31.823 0.124 0.000 0.990 152 V HN 0.842 nan 8.190 nan 0.000 0.430 153 D N 5.902 126.356 120.400 0.089 0.000 2.342 153 D HA 0.606 5.246 4.640 0.000 0.000 0.243 153 D C -2.851 173.491 176.300 0.071 0.000 1.019 153 D CA -1.365 52.678 54.000 0.071 0.000 0.864 153 D CB 2.587 43.428 40.800 0.068 0.000 1.315 153 D HN 0.498 nan 8.370 nan 0.000 0.468 154 P HA 0.021 nan 4.420 nan 0.000 0.271 154 P C -0.368 176.966 177.300 0.057 0.000 1.216 154 P CA -0.237 62.894 63.100 0.051 0.000 0.771 154 P CB 0.224 31.945 31.700 0.037 0.000 0.864 155 T N 2.627 117.220 114.554 0.064 0.000 2.581 155 T HA -0.153 4.197 4.350 0.000 0.000 0.227 155 T C 1.802 176.535 174.700 0.056 0.000 1.023 155 T CA 1.316 63.456 62.100 0.067 0.000 1.158 155 T CB -0.389 68.521 68.868 0.069 0.000 1.013 155 T HN 0.595 nan 8.240 nan 0.000 0.462 156 T N 1.775 116.362 114.554 0.056 0.000 2.680 156 T HA -0.233 4.117 4.350 0.000 0.000 0.268 156 T C 0.739 175.462 174.700 0.037 0.000 1.033 156 T CA 2.039 64.166 62.100 0.045 0.000 1.152 156 T CB -0.114 68.780 68.868 0.043 0.000 0.859 156 T HN 0.764 nan 8.240 nan 0.000 0.452 157 E N 1.323 121.547 120.200 0.039 0.000 2.155 157 E HA 0.367 4.718 4.350 0.000 0.000 0.264 157 E C -1.215 175.408 176.600 0.037 0.000 0.886 157 E CA -0.747 55.673 56.400 0.034 0.000 0.752 157 E CB 0.501 30.220 29.700 0.032 0.000 1.133 157 E HN 0.041 nan 8.360 nan 0.000 0.414 158 N N 2.836 121.554 118.700 0.030 0.000 2.408 158 N HA 0.322 5.062 4.740 0.000 0.000 0.257 158 N C -1.147 174.376 175.510 0.022 0.000 1.064 158 N CA -0.085 52.983 53.050 0.028 0.000 0.952 158 N CB 1.136 39.637 38.487 0.023 0.000 1.093 158 N HN 0.451 nan 8.380 nan 0.000 0.490 159 S N 0.177 115.891 115.700 0.023 0.000 2.766 159 S HA 0.233 4.703 4.470 0.000 0.000 0.307 159 S C -0.710 173.885 174.600 -0.008 0.000 1.121 159 S CA -0.865 57.342 58.200 0.011 0.000 0.980 159 S CB 0.693 63.906 63.200 0.022 0.000 1.159 159 S HN 0.633 nan 8.310 nan 0.000 0.546 160 D N 1.045 121.426 120.400 -0.032 0.000 2.671 160 D HA 0.133 4.773 4.640 0.000 0.000 0.228 160 D C 0.648 176.910 176.300 -0.064 0.000 1.102 160 D CA -0.227 53.746 54.000 -0.046 0.000 1.044 160 D CB -0.842 39.927 40.800 -0.052 0.000 1.113 160 D HN 0.475 nan 8.370 nan 0.000 0.480 161 D N 0.772 121.147 120.400 -0.041 0.000 4.002 161 D HA -0.347 4.293 4.640 0.000 0.000 0.429 161 D C -0.053 176.208 176.300 -0.065 0.000 0.498 161 D CA 2.110 56.086 54.000 -0.040 0.000 1.251 161 D CB -1.545 39.219 40.800 -0.060 0.000 0.472 161 D HN 0.508 nan 8.370 nan 0.000 0.263 162 S N 1.719 117.363 115.700 -0.092 0.000 2.400 162 S HA 0.414 4.885 4.470 0.000 0.000 0.295 162 S C 0.709 175.247 174.600 -0.104 0.000 1.113 162 S CA -0.184 57.967 58.200 -0.082 0.000 1.064 162 S CB 1.462 64.617 63.200 -0.076 0.000 0.990 162 S HN 0.558 nan 8.310 nan 0.000 0.502 163 E N 1.586 121.680 120.200 -0.176 0.000 3.001 163 E HA 0.061 4.411 4.350 0.000 0.000 0.211 163 E C -0.241 176.073 176.600 -0.477 0.000 1.026 163 E CA -0.123 56.036 56.400 -0.401 0.000 1.614 163 E CB -0.101 29.193 29.700 -0.676 0.000 1.672 163 E HN 0.662 nan 8.360 nan 0.000 0.869 164 Y N 0.339 120.611 120.300 -0.048 0.000 2.531 164 Y HA 0.367 4.917 4.550 0.000 0.000 0.249 164 Y C 0.119 175.955 175.900 -0.107 0.000 1.168 164 Y CA -1.307 56.711 58.100 -0.137 0.000 1.226 164 Y CB -0.006 38.202 38.460 -0.421 0.000 1.177 164 Y HN -0.023 nan 8.280 nan 0.000 0.527 165 F N 1.917 121.819 119.950 -0.080 0.000 2.578 165 F HA 0.139 4.667 4.527 0.000 0.000 0.376 165 F C 1.073 176.854 175.800 -0.032 0.000 1.085 165 F CA -0.366 57.608 58.000 -0.043 0.000 1.260 165 F CB 0.608 39.592 39.000 -0.027 0.000 1.095 165 F HN -0.076 nan 8.300 nan 0.000 0.573 166 S N 5.059 120.356 115.700 -0.672 0.000 2.544 166 S HA -0.024 4.446 4.470 0.000 0.000 0.290 166 S C 1.074 175.444 174.600 -0.384 0.000 1.276 166 S CA -0.104 57.828 58.200 -0.447 0.000 1.075 166 S CB 0.372 63.345 63.200 -0.378 0.000 0.849 166 S HN 0.826 nan 8.310 nan 0.000 0.494 167 Q N 3.801 123.376 119.800 -0.375 0.000 2.482 167 Q HA -0.054 4.287 4.340 0.000 0.000 0.209 167 Q C 0.050 175.788 176.000 -0.437 0.000 0.961 167 Q CA 1.157 56.722 55.803 -0.398 0.000 0.945 167 Q CB -0.211 28.214 28.738 -0.521 0.000 1.012 167 Q HN 0.908 nan 8.270 nan 0.000 0.515 168 Y N 0.355 120.619 120.300 -0.060 0.000 2.449 168 Y HA 0.299 4.849 4.550 0.000 0.000 0.254 168 Y C 1.049 176.920 175.900 -0.049 0.000 1.140 168 Y CA -0.662 57.411 58.100 -0.044 0.000 1.272 168 Y CB 0.495 38.930 38.460 -0.042 0.000 1.114 168 Y HN 0.028 nan 8.280 nan 0.000 0.525 169 S N 0.595 116.302 115.700 0.012 0.000 2.569 169 S HA 0.021 4.492 4.470 0.000 0.000 0.274 169 S C 1.564 176.204 174.600 0.066 0.000 1.353 169 S CA -0.261 57.966 58.200 0.046 0.000 1.023 169 S CB 0.736 63.932 63.200 -0.008 0.000 0.876 169 S HN 0.443 nan 8.310 nan 0.000 0.540 170 R N 0.953 121.437 120.500 -0.028 0.000 2.240 170 R HA 0.124 4.464 4.340 0.000 0.000 0.203 170 R C -0.450 175.608 176.300 -0.403 0.000 1.011 170 R CA 0.574 56.492 56.100 -0.303 0.000 1.007 170 R CB 0.075 30.013 30.300 -0.604 0.000 0.911 170 R HN 0.527 nan 8.270 nan 0.000 0.468 171 F N 0.414 120.502 119.950 0.230 0.000 2.523 171 F HA 0.269 4.796 4.527 0.000 0.000 0.329 171 F C 0.208 176.201 175.800 0.323 0.000 1.061 171 F CA -1.143 57.024 58.000 0.278 0.000 0.967 171 F CB 1.233 40.450 39.000 0.361 0.000 1.218 171 F HN -0.083 nan 8.300 nan 0.000 0.480 172 E N 0.928 121.345 120.200 0.362 0.000 2.277 172 E HA 0.646 4.996 4.350 0.000 0.000 0.266 172 E C -1.448 175.117 176.600 -0.059 0.000 0.901 172 E CA -0.809 55.680 56.400 0.148 0.000 0.782 172 E CB 2.525 32.286 29.700 0.102 0.000 1.228 172 E HN 0.507 nan 8.360 nan 0.000 0.424 173 I N 3.052 123.433 120.570 -0.315 0.000 2.331 173 I HA 0.097 4.267 4.170 0.000 0.000 0.292 173 I C 0.817 176.837 176.117 -0.161 0.000 0.998 173 I CA -0.447 60.659 61.300 -0.324 0.000 1.267 173 I CB 0.994 38.654 38.000 -0.567 0.000 1.386 173 I HN 0.582 nan 8.210 nan 0.000 0.476 174 L N 4.097 125.255 121.223 -0.108 0.000 2.221 174 L HA 0.249 4.589 4.340 0.000 0.000 0.202 174 L C 0.186 177.007 176.870 -0.080 0.000 1.074 174 L CA 0.804 55.597 54.840 -0.078 0.000 0.795 174 L CB 0.015 42.035 42.059 -0.065 0.000 0.960 174 L HN 0.595 nan 8.230 nan 0.000 0.458 175 D N -1.597 118.747 120.400 -0.092 0.000 2.706 175 D HA 0.361 5.001 4.640 0.000 0.000 0.225 175 D C -1.533 174.715 176.300 -0.086 0.000 1.241 175 D CA -0.129 53.826 54.000 -0.076 0.000 0.784 175 D CB 2.890 43.656 40.800 -0.057 0.000 1.521 175 D HN -0.347 nan 8.370 nan 0.000 0.461 176 V N 2.145 122.026 119.914 -0.056 0.000 2.443 176 V HA 0.644 4.764 4.120 0.000 0.000 0.293 176 V C 0.102 176.192 176.094 -0.006 0.000 1.021 176 V CA -0.591 61.694 62.300 -0.025 0.000 0.848 176 V CB 1.560 33.409 31.823 0.044 0.000 0.998 176 V HN 0.708 nan 8.190 nan 0.000 0.424 177 T N 1.950 116.498 114.554 -0.009 0.000 2.908 177 T HA 0.804 5.154 4.350 0.000 0.000 0.290 177 T C -0.895 173.807 174.700 0.002 0.000 1.034 177 T CA -0.865 61.232 62.100 -0.004 0.000 1.010 177 T CB 2.230 71.089 68.868 -0.013 0.000 1.068 177 T HN 0.689 nan 8.240 nan 0.000 0.481 178 Q N 1.183 120.986 119.800 0.005 0.000 2.375 178 Q HA 0.562 4.902 4.340 0.000 0.000 0.271 178 Q C -1.449 174.553 176.000 0.003 0.000 1.074 178 Q CA -1.117 54.688 55.803 0.005 0.000 0.808 178 Q CB 2.829 31.574 28.738 0.011 0.000 1.327 178 Q HN 0.746 nan 8.270 nan 0.000 0.441 179 K N 1.772 122.171 120.400 -0.001 0.000 2.318 179 K HA 0.397 4.718 4.320 0.000 0.000 0.249 179 K C -1.366 175.236 176.600 0.002 0.000 0.942 179 K CA -0.602 55.684 56.287 -0.001 0.000 0.808 179 K CB 2.126 34.621 32.500 -0.008 0.000 1.189 179 K HN 0.770 nan 8.250 nan 0.000 0.428 180 K N 3.152 123.555 120.400 0.005 0.000 2.244 180 K HA 0.355 4.675 4.320 0.000 0.000 0.260 180 K C -1.012 175.590 176.600 0.003 0.000 0.951 180 K CA -0.617 55.676 56.287 0.011 0.000 0.826 180 K CB 1.160 33.673 32.500 0.022 0.000 1.108 180 K HN 0.559 nan 8.250 nan 0.000 0.433 181 N N 1.465 120.166 118.700 0.000 0.000 2.380 181 N HA 0.238 4.979 4.740 0.000 0.000 0.290 181 N C -1.399 174.110 175.510 -0.001 0.000 1.236 181 N CA -0.962 52.081 53.050 -0.012 0.000 0.780 181 N CB 2.175 40.642 38.487 -0.033 0.000 1.438 181 N HN 0.461 nan 8.380 nan 0.000 0.491 182 S N 0.807 116.498 115.700 -0.015 0.000 2.774 182 S HA 0.426 4.896 4.470 0.000 0.000 0.297 182 S C -0.777 173.796 174.600 -0.046 0.000 1.143 182 S CA -0.533 57.664 58.200 -0.005 0.000 1.090 182 S CB 0.491 63.686 63.200 -0.008 0.000 1.019 182 S HN 0.266 nan 8.310 nan 0.000 0.482 183 V N 3.620 123.500 119.914 -0.057 0.000 2.581 183 V HA 0.572 4.692 4.120 0.000 0.000 0.303 183 V C 0.337 176.265 176.094 -0.277 0.000 1.041 183 V CA -0.615 61.546 62.300 -0.231 0.000 0.907 183 V CB 2.110 33.701 31.823 -0.386 0.000 0.994 183 V HN 0.720 nan 8.190 nan 0.000 0.442 184 T N 3.840 118.189 114.554 -0.341 0.000 2.829 184 T HA 0.647 4.997 4.350 0.000 0.000 0.282 184 T C -1.006 173.423 174.700 -0.453 0.000 0.990 184 T CA -0.043 61.922 62.100 -0.224 0.000 1.028 184 T CB 0.620 69.433 68.868 -0.092 0.000 0.951 184 T HN 0.434 nan 8.240 nan 0.000 0.460 185 Y N 0.386 120.736 120.300 0.084 0.000 2.528 185 Y HA 0.339 4.889 4.550 0.000 0.000 0.335 185 Y C 1.861 177.770 175.900 0.015 0.000 1.093 185 Y CA -0.931 57.178 58.100 0.015 0.000 1.134 185 Y CB 1.283 39.700 38.460 -0.071 0.000 1.253 185 Y HN 0.606 nan 8.280 nan 0.000 0.478 186 S N 0.112 115.913 115.700 0.168 0.000 2.370 186 S HA -0.251 4.219 4.470 0.000 0.000 0.226 186 S C 2.113 176.759 174.600 0.077 0.000 1.033 186 S CA 1.726 59.981 58.200 0.091 0.000 1.011 186 S CB -0.652 62.591 63.200 0.071 0.000 0.852 186 S HN 0.944 nan 8.310 nan 0.000 0.457 187 C N 1.409 120.751 119.300 0.071 0.000 2.398 187 C HA -0.002 4.458 4.460 0.000 0.000 0.276 187 C C 1.290 176.316 174.990 0.061 0.000 1.222 187 C CA -0.906 58.131 59.018 0.032 0.000 1.746 187 C CB -1.752 25.965 27.740 -0.037 0.000 2.039 187 C HN 0.557 nan 8.230 nan 0.000 0.470 188 C N 0.848 120.219 119.300 0.118 0.000 2.563 188 C HA 0.548 5.008 4.460 0.000 0.000 0.314 188 C C -0.921 174.164 174.990 0.158 0.000 1.199 188 C CA -0.841 58.274 59.018 0.162 0.000 1.564 188 C CB 1.131 29.036 27.740 0.274 0.000 2.173 188 C HN 0.407 nan 8.230 nan 0.000 0.485 189 P HA -0.013 nan 4.420 nan 0.000 0.233 189 P C 0.197 177.505 177.300 0.014 0.000 1.167 189 P CA 1.339 64.466 63.100 0.045 0.000 0.770 189 P CB 0.432 32.141 31.700 0.015 0.000 0.837 190 E N -0.009 120.205 120.200 0.025 0.000 2.227 190 E HA 0.522 4.872 4.350 0.000 0.000 0.268 190 E C -0.174 176.359 176.600 -0.111 0.000 0.990 190 E CA -0.937 55.379 56.400 -0.140 0.000 0.856 190 E CB 1.855 31.348 29.700 -0.345 0.000 1.159 190 E HN -0.045 nan 8.360 nan 0.000 0.401 191 A N 1.939 124.654 122.820 -0.175 0.000 2.354 191 A HA 0.443 4.764 4.320 0.000 0.000 0.269 191 A C -1.122 176.359 177.584 -0.171 0.000 1.109 191 A CA -0.148 51.840 52.037 -0.082 0.000 0.800 191 A CB 0.053 19.012 19.000 -0.068 0.000 1.045 191 A HN 0.479 nan 8.150 nan 0.000 0.489 192 Y N 0.664 121.030 120.300 0.110 0.000 2.364 192 Y HA 0.365 4.915 4.550 0.000 0.000 0.340 192 Y C 0.492 176.466 175.900 0.123 0.000 0.975 192 Y CA -0.470 57.739 58.100 0.182 0.000 1.089 192 Y CB 1.653 40.297 38.460 0.307 0.000 1.192 192 Y HN 0.702 nan 8.280 nan 0.000 0.454 193 E N 2.343 122.690 120.200 0.246 0.000 2.313 193 E HA 0.316 4.667 4.350 0.000 0.000 0.272 193 E C -1.206 175.488 176.600 0.157 0.000 1.038 193 E CA -0.544 55.949 56.400 0.154 0.000 0.863 193 E CB 1.110 30.880 29.700 0.117 0.000 1.060 193 E HN 0.684 nan 8.360 nan 0.000 0.402 194 D N -0.817 119.632 120.400 0.082 0.000 2.596 194 D HA 0.412 5.052 4.640 0.000 0.000 0.234 194 D C -1.327 174.996 176.300 0.038 0.000 1.181 194 D CA -0.769 53.264 54.000 0.055 0.000 0.856 194 D CB 1.199 41.965 40.800 -0.057 0.000 1.498 194 D HN 0.107 nan 8.370 nan 0.000 0.446 195 V N 0.543 120.483 119.914 0.043 0.000 2.459 195 V HA 0.372 4.493 4.120 0.000 0.000 0.295 195 V C -0.284 175.813 176.094 0.005 0.000 1.029 195 V CA -0.712 61.604 62.300 0.026 0.000 0.874 195 V CB 1.375 33.220 31.823 0.036 0.000 0.985 195 V HN 0.548 nan 8.190 nan 0.000 0.438 196 E N 3.008 123.204 120.200 -0.008 0.000 2.146 196 E HA 0.475 4.826 4.350 0.000 0.000 0.282 196 E C -1.173 175.415 176.600 -0.020 0.000 0.989 196 E CA -0.400 55.988 56.400 -0.019 0.000 0.799 196 E CB 1.997 31.684 29.700 -0.022 0.000 1.088 196 E HN 0.471 nan 8.360 nan 0.000 0.397 197 V N 3.230 123.124 119.914 -0.033 0.000 2.347 197 V HA 0.176 4.296 4.120 0.000 0.000 0.280 197 V C -0.197 175.880 176.094 -0.029 0.000 1.021 197 V CA -0.567 61.723 62.300 -0.016 0.000 0.847 197 V CB 1.468 33.284 31.823 -0.012 0.000 0.990 197 V HN 0.582 nan 8.190 nan 0.000 0.444 198 S N 5.819 121.502 115.700 -0.027 0.000 2.410 198 S HA 0.489 4.959 4.470 0.000 0.000 0.304 198 S C -0.403 174.145 174.600 -0.087 0.000 1.095 198 S CA -0.330 57.838 58.200 -0.053 0.000 1.089 198 S CB 0.815 63.992 63.200 -0.039 0.000 0.968 198 S HN 0.579 nan 8.310 nan 0.000 0.480 199 L N 5.202 126.327 121.223 -0.164 0.000 2.255 199 L HA 0.395 4.735 4.340 0.000 0.000 0.289 199 L C -0.023 176.800 176.870 -0.079 0.000 1.046 199 L CA -0.029 54.634 54.840 -0.294 0.000 0.816 199 L CB 0.386 42.008 42.059 -0.729 0.000 1.197 199 L HN 0.597 nan 8.230 nan 0.000 0.427 200 N N 5.395 124.053 118.700 -0.069 0.000 2.426 200 N HA 0.456 5.196 4.740 0.000 0.000 0.257 200 N C -1.334 174.187 175.510 0.018 0.000 1.002 200 N CA -0.405 52.628 53.050 -0.029 0.000 0.942 200 N CB 0.610 39.057 38.487 -0.068 0.000 1.112 200 N HN 0.521 nan 8.380 nan 0.000 0.499 201 F N 1.767 121.597 119.950 -0.201 0.000 2.685 201 F HA 0.651 5.179 4.527 0.000 0.000 0.315 201 F C -1.252 174.502 175.800 -0.075 0.000 1.126 201 F CA -1.209 56.680 58.000 -0.185 0.000 0.950 201 F CB 1.049 39.879 39.000 -0.283 0.000 1.360 201 F HN 0.403 nan 8.300 nan 0.000 0.469 202 R N 0.901 121.386 120.500 -0.025 0.000 2.734 202 R HA 0.490 4.831 4.340 0.000 0.000 0.271 202 R C -1.773 174.710 176.300 0.304 0.000 1.021 202 R CA -1.216 54.859 56.100 -0.042 0.000 0.893 202 R CB 1.854 32.117 30.300 -0.061 0.000 1.244 202 R HN 0.779 nan 8.270 nan 0.000 0.464 203 K N 1.685 122.238 120.400 0.255 0.000 2.368 203 K HA 0.128 4.448 4.320 0.000 0.000 0.282 203 K C -0.675 175.943 176.600 0.029 0.000 1.035 203 K CA -0.153 56.216 56.287 0.137 0.000 0.973 203 K CB 0.789 33.322 32.500 0.055 0.000 0.957 203 K HN 0.387 nan 8.250 nan 0.000 0.474 204 K N 1.363 121.747 120.400 -0.026 0.000 2.350 204 K HA 0.107 4.427 4.320 0.000 0.000 0.279 204 K C 0.319 176.899 176.600 -0.032 0.000 1.027 204 K CA -0.194 56.086 56.287 -0.012 0.000 0.969 204 K CB 1.123 33.619 32.500 -0.006 0.000 0.954 204 K HN 0.701 nan 8.250 nan 0.000 0.474 205 G N 1.601 110.392 108.800 -0.016 0.000 2.569 205 G HA2 0.006 3.966 3.960 0.000 0.000 0.249 205 G HA3 0.006 3.966 3.960 0.000 0.000 0.249 205 G C -0.505 174.385 174.900 -0.017 0.000 1.216 205 G CA -0.532 44.558 45.100 -0.017 0.000 0.845 205 G HN 0.643 nan 8.290 nan 0.000 0.568 206 R N 1.106 121.596 120.500 -0.017 0.000 2.637 206 R HA 0.252 4.593 4.340 0.000 0.000 0.331 206 R C -0.217 176.080 176.300 -0.005 0.000 1.166 206 R CA 0.518 56.610 56.100 -0.012 0.000 0.993 206 R CB -0.633 29.660 30.300 -0.011 0.000 1.012 206 R HN 0.405 nan 8.270 nan 0.000 0.461 207 S N 0.000 115.699 115.700 -0.002 0.000 2.498 207 S HA 0.000 4.470 4.470 0.000 0.000 0.327 207 S CA 0.000 58.202 58.200 0.003 0.000 1.107 207 S CB 0.000 63.201 63.200 0.001 0.000 0.593 207 S HN 0.000 nan 8.310 nan 0.000 0.517