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 3bjb_1_D DATA FIRST_RESID 21 DATA SEQUENCE RHVRXLEAAI ELATEKELAR VQXHEVAKRA GVAIGTLYRY FPSKTHLFVA DATA SEQUENCE VXVDQIDRXX XXXXXXXPPG ESPQDAVYNV LVRATRGLLR RPALSTAXIQ DATA SEQUENCE STSTANVASV PDAGKVDRAF RQIXLDAAGI EHPTEEDLTA LRLLVQLWFG DATA SEQUENCE VIQSCLNGRV SIPDAESDIR RACDLLLVNL SH 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 21 R HA 0.000 nan 4.340 nan 0.000 0.208 21 R C 0.000 176.257 176.300 -0.072 0.000 0.893 21 R CA 0.000 56.077 56.100 -0.038 0.000 0.921 21 R CB 0.000 30.319 30.300 0.031 0.000 0.687 22 H N 1.092 120.059 119.070 -0.172 0.000 2.555 22 H HA 0.195 4.751 4.556 -0.000 0.000 0.269 22 H C 1.572 176.896 175.328 -0.006 0.000 0.988 22 H CA 1.024 57.011 56.048 -0.101 0.000 1.178 22 H CB 0.006 29.749 29.762 -0.032 0.000 1.373 22 H HN 0.127 nan 8.280 nan 0.000 0.588 23 V N 1.026 120.783 119.914 -0.261 0.000 2.488 23 V HA -0.076 4.044 4.120 -0.000 0.000 0.246 23 V C 1.683 177.706 176.094 -0.119 0.000 1.046 23 V CA 0.754 62.925 62.300 -0.214 0.000 1.053 23 V CB -0.286 31.389 31.823 -0.247 0.000 0.679 23 V HN 0.228 nan 8.190 nan 0.000 0.458 27 E N 0.328 120.459 120.200 -0.115 0.000 2.072 27 E HA -0.022 4.328 4.350 -0.000 0.000 0.190 27 E C 1.963 178.516 176.600 -0.078 0.000 0.982 27 E CA 1.192 57.541 56.400 -0.084 0.000 0.803 27 E CB -0.024 29.636 29.700 -0.068 0.000 0.755 27 E HN 0.462 nan 8.360 nan 0.000 0.453 28 A N 1.289 124.056 122.820 -0.089 0.000 2.019 28 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 28 A C 2.298 179.828 177.584 -0.090 0.000 1.164 28 A CA 1.563 53.552 52.037 -0.079 0.000 0.644 28 A CB -0.481 18.471 19.000 -0.080 0.000 0.805 28 A HN 0.294 nan 8.150 nan 0.000 0.449 29 A N 0.168 122.889 122.820 -0.165 0.000 1.873 29 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 29 A C 2.086 179.658 177.584 -0.021 0.000 1.186 29 A CA 1.394 53.285 52.037 -0.244 0.000 0.616 29 A CB -0.587 18.037 19.000 -0.627 0.000 0.823 29 A HN 0.472 nan 8.150 nan 0.000 0.442 30 I N -0.582 119.969 120.570 -0.032 0.000 2.163 30 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 30 I C 2.554 178.696 176.117 0.043 0.000 1.085 30 I CA 1.844 63.173 61.300 0.050 0.000 1.347 30 I CB -0.455 37.548 38.000 0.005 0.000 1.044 30 I HN 0.445 nan 8.210 nan 0.000 0.408 31 E N 0.864 121.067 120.200 0.006 0.000 2.038 31 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 31 E C 2.300 178.909 176.600 0.016 0.000 1.000 31 E CA 1.440 57.841 56.400 0.002 0.000 0.803 31 E CB -0.111 29.579 29.700 -0.016 0.000 0.750 31 E HN 0.390 nan 8.360 nan 0.000 0.448 32 L N -0.176 121.064 121.223 0.029 0.000 2.141 32 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 32 L C 2.288 179.186 176.870 0.047 0.000 1.094 32 L CA 0.944 55.803 54.840 0.032 0.000 0.763 32 L CB -0.174 41.903 42.059 0.030 0.000 0.908 32 L HN 0.173 nan 8.230 nan 0.000 0.437 33 A N -1.342 121.539 122.820 0.101 0.000 2.072 33 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 33 A C 2.235 179.817 177.584 -0.004 0.000 1.156 33 A CA 1.398 53.459 52.037 0.041 0.000 0.701 33 A CB -0.484 18.570 19.000 0.090 0.000 0.816 33 A HN 0.319 nan 8.150 nan 0.000 0.458 34 T N 0.737 115.300 114.554 0.015 0.000 2.951 34 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 34 T C 1.588 176.279 174.700 -0.015 0.000 1.073 34 T CA 1.467 63.564 62.100 -0.005 0.000 1.134 34 T CB -0.127 68.742 68.868 0.001 0.000 0.884 34 T HN 0.885 nan 8.240 nan 0.000 0.479 35 E N 0.213 120.406 120.200 -0.012 0.000 2.473 35 E HA 0.199 4.549 4.350 -0.000 0.000 0.204 35 E C 0.313 176.900 176.600 -0.021 0.000 0.994 35 E CA 0.055 56.445 56.400 -0.016 0.000 0.945 35 E CB 0.481 30.173 29.700 -0.012 0.000 0.990 35 E HN 0.220 nan 8.360 nan 0.000 0.493 36 K N 1.323 121.707 120.400 -0.026 0.000 2.482 36 K HA 0.237 4.557 4.320 -0.000 0.000 0.257 36 K C -1.026 175.542 176.600 -0.053 0.000 0.969 36 K CA -0.845 55.423 56.287 -0.032 0.000 0.842 36 K CB 2.155 34.641 32.500 -0.024 0.000 1.359 36 K HN -0.033 nan 8.250 nan 0.000 0.441 37 E N 1.395 121.560 120.200 -0.058 0.000 2.371 37 E HA 0.086 4.436 4.350 -0.000 0.000 0.257 37 E C 0.934 177.473 176.600 -0.102 0.000 1.134 37 E CA -0.582 55.767 56.400 -0.085 0.000 0.919 37 E CB 0.609 30.265 29.700 -0.074 0.000 1.025 37 E HN 0.428 nan 8.360 nan 0.000 0.438 38 L N 0.473 121.603 121.223 -0.155 0.000 2.051 38 L HA -0.291 4.049 4.340 -0.000 0.000 0.214 38 L C 1.983 178.799 176.870 -0.090 0.000 1.076 38 L CA 2.201 56.925 54.840 -0.194 0.000 0.758 38 L CB -0.573 41.342 42.059 -0.240 0.000 0.890 38 L HN 0.834 nan 8.230 nan 0.000 0.433 39 A N -0.813 121.971 122.820 -0.060 0.000 2.248 39 A HA -0.127 4.193 4.320 -0.000 0.000 0.210 39 A C 2.044 179.625 177.584 -0.006 0.000 1.174 39 A CA 0.869 52.893 52.037 -0.022 0.000 0.750 39 A CB -0.355 18.634 19.000 -0.019 0.000 0.780 39 A HN 0.494 nan 8.150 nan 0.000 0.478 40 R N -0.918 119.573 120.500 -0.014 0.000 2.344 40 R HA 0.137 4.477 4.340 -0.000 0.000 0.209 40 R C 0.608 176.908 176.300 0.001 0.000 0.886 40 R CA 0.517 56.616 56.100 -0.002 0.000 1.040 40 R CB -0.053 30.241 30.300 -0.010 0.000 1.114 40 R HN 0.410 nan 8.270 nan 0.000 0.547 41 V N 1.277 121.194 119.914 0.005 0.000 2.655 41 V HA 0.119 4.239 4.120 -0.000 0.000 0.300 41 V C -0.315 175.801 176.094 0.037 0.000 1.044 41 V CA 0.052 62.368 62.300 0.028 0.000 1.095 41 V CB 1.055 32.935 31.823 0.095 0.000 0.952 41 V HN 0.151 nan 8.190 nan 0.000 0.485 45 E N 1.391 121.186 120.200 -0.675 0.000 2.077 45 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 45 E C 1.750 178.238 176.600 -0.187 0.000 0.989 45 E CA 1.790 57.942 56.400 -0.413 0.000 0.800 45 E CB 0.212 29.703 29.700 -0.348 0.000 0.746 45 E HN 0.327 nan 8.360 nan 0.000 0.452 46 V N 1.077 120.900 119.914 -0.151 0.000 2.515 46 V HA -0.235 3.885 4.120 -0.000 0.000 0.250 46 V C 2.176 178.213 176.094 -0.096 0.000 1.058 46 V CA 1.731 63.965 62.300 -0.110 0.000 1.064 46 V CB -0.523 31.230 31.823 -0.117 0.000 0.675 46 V HN 0.307 nan 8.190 nan 0.000 0.461 47 A N -0.336 122.431 122.820 -0.088 0.000 1.898 47 A HA -0.143 4.177 4.320 -0.000 0.000 0.214 47 A C 2.347 179.909 177.584 -0.036 0.000 1.183 47 A CA 1.617 53.619 52.037 -0.058 0.000 0.622 47 A CB -0.378 18.593 19.000 -0.048 0.000 0.824 47 A HN 0.452 nan 8.150 nan 0.000 0.444 48 K N -0.388 119.994 120.400 -0.030 0.000 2.057 48 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 48 K C 2.289 178.874 176.600 -0.026 0.000 1.049 48 K CA 1.455 57.733 56.287 -0.015 0.000 0.931 48 K CB -0.172 32.328 32.500 -0.000 0.000 0.714 48 K HN 0.396 nan 8.250 nan 0.000 0.440 49 R N -0.159 120.316 120.500 -0.042 0.000 2.090 49 R HA -0.029 4.311 4.340 -0.000 0.000 0.228 49 R C 2.141 178.417 176.300 -0.040 0.000 1.110 49 R CA 1.153 57.229 56.100 -0.040 0.000 0.973 49 R CB -0.181 30.093 30.300 -0.045 0.000 0.869 49 R HN 0.251 nan 8.270 nan 0.000 0.440 50 A N -0.004 122.788 122.820 -0.047 0.000 2.070 50 A HA 0.048 4.368 4.320 -0.000 0.000 0.220 50 A C 1.242 178.805 177.584 -0.035 0.000 1.159 50 A CA 1.151 53.160 52.037 -0.047 0.000 0.656 50 A CB -0.534 18.434 19.000 -0.052 0.000 0.800 50 A HN 0.536 nan 8.150 nan 0.000 0.453 51 G N -1.260 107.523 108.800 -0.027 0.000 2.326 51 G HA2 0.006 3.966 3.960 -0.000 0.000 0.286 51 G HA3 0.006 3.966 3.960 -0.000 0.000 0.286 51 G C -0.143 174.749 174.900 -0.013 0.000 1.096 51 G CA 0.169 45.259 45.100 -0.017 0.000 1.003 51 G HN 1.355 nan 8.290 nan 0.000 0.503 52 V N -1.956 117.951 119.914 -0.012 0.000 3.160 52 V HA 0.956 5.076 4.120 -0.000 0.000 0.310 52 V C 0.706 176.804 176.094 0.008 0.000 1.181 52 V CA -1.027 61.273 62.300 -0.001 0.000 1.047 52 V CB 1.509 33.332 31.823 -0.000 0.000 1.068 52 V HN 1.662 nan 8.190 nan 0.000 0.441 53 A N 0.303 123.135 122.820 0.021 0.000 2.401 53 A HA 0.589 4.909 4.320 -0.000 0.000 0.259 53 A C 0.976 178.578 177.584 0.029 0.000 1.103 53 A CA -0.245 51.811 52.037 0.031 0.000 0.789 53 A CB -0.235 18.789 19.000 0.039 0.000 1.035 53 A HN 0.825 nan 8.150 nan 0.000 0.491 54 I N 2.743 123.330 120.570 0.029 0.000 2.229 54 I HA -0.291 3.879 4.170 -0.000 0.000 0.250 54 I C 2.430 178.569 176.117 0.037 0.000 1.096 54 I CA 2.353 63.649 61.300 -0.007 0.000 1.358 54 I CB -0.678 37.358 38.000 0.061 0.000 1.047 54 I HN 0.719 nan 8.210 nan 0.000 0.422 55 G N -0.989 107.896 108.800 0.142 0.000 2.511 55 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 55 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 55 G C 1.751 176.748 174.900 0.162 0.000 1.133 55 G CA 1.064 46.290 45.100 0.211 0.000 0.792 55 G HN 0.473 nan 8.290 nan 0.000 0.539 56 T N -0.503 114.122 114.554 0.117 0.000 2.896 56 T HA -0.018 4.332 4.350 -0.000 0.000 0.263 56 T C 2.314 177.143 174.700 0.216 0.000 1.050 56 T CA 1.141 63.329 62.100 0.148 0.000 1.140 56 T CB -0.171 68.769 68.868 0.121 0.000 0.877 56 T HN 0.035 nan 8.240 nan 0.000 0.457 57 L N 0.477 121.773 121.223 0.122 0.000 1.970 57 L HA 0.006 4.346 4.340 -0.000 0.000 0.212 57 L C 2.335 179.315 176.870 0.183 0.000 1.071 57 L CA 1.913 56.827 54.840 0.124 0.000 0.751 57 L CB -1.177 40.862 42.059 -0.033 0.000 0.889 57 L HN 0.412 nan 8.230 nan 0.000 0.432 58 Y N -0.736 119.634 120.300 0.116 0.000 2.384 58 Y HA -0.312 4.238 4.550 -0.000 0.000 0.289 58 Y C 2.671 178.563 175.900 -0.013 0.000 1.152 58 Y CA 0.982 59.117 58.100 0.058 0.000 1.258 58 Y CB -0.145 38.333 38.460 0.030 0.000 0.979 58 Y HN 0.311 nan 8.280 nan 0.000 0.549 59 R N -0.339 120.241 120.500 0.132 0.000 2.115 59 R HA -0.166 4.174 4.340 -0.000 0.000 0.230 59 R C 1.166 177.311 176.300 -0.258 0.000 1.111 59 R CA 1.773 57.829 56.100 -0.074 0.000 0.976 59 R CB -0.807 29.429 30.300 -0.108 0.000 0.870 59 R HN 0.334 nan 8.270 nan 0.000 0.445 60 Y N -1.688 118.482 120.300 -0.217 0.000 2.436 60 Y HA 0.275 4.825 4.550 -0.000 0.000 0.288 60 Y C -0.070 175.295 175.900 -0.892 0.000 1.112 60 Y CA 0.278 58.036 58.100 -0.570 0.000 1.220 60 Y CB 0.545 38.600 38.460 -0.674 0.000 1.073 60 Y HN -0.122 nan 8.280 nan 0.000 0.552 61 F N 0.924 120.978 119.950 0.173 0.000 2.810 61 F HA 0.369 4.896 4.527 -0.000 0.000 0.373 61 F C -2.278 173.580 175.800 0.096 0.000 1.174 61 F CA -3.009 55.058 58.000 0.111 0.000 1.141 61 F CB 1.196 40.251 39.000 0.090 0.000 1.420 61 F HN -0.197 nan 8.300 nan 0.000 0.518 62 P HA 0.054 nan 4.420 nan 0.000 0.256 62 P C -0.230 177.053 177.300 -0.028 0.000 1.335 62 P CA 0.542 63.619 63.100 -0.038 0.000 0.808 62 P CB 0.303 31.826 31.700 -0.296 0.000 1.305 63 S N -2.616 113.172 115.700 0.146 0.000 2.611 63 S HA 0.288 4.758 4.470 -0.000 0.000 0.270 63 S C 0.598 175.397 174.600 0.332 0.000 1.131 63 S CA -0.863 57.513 58.200 0.293 0.000 0.826 63 S CB 1.180 64.558 63.200 0.296 0.000 1.095 63 S HN -0.217 nan 8.310 nan 0.000 0.461 64 K N 0.552 121.123 120.400 0.284 0.000 2.113 64 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 64 K C 1.831 178.618 176.600 0.312 0.000 1.047 64 K CA 2.452 58.899 56.287 0.266 0.000 0.928 64 K CB -0.716 31.939 32.500 0.259 0.000 0.716 64 K HN 0.715 nan 8.250 nan 0.000 0.446 65 T N -0.462 114.268 114.554 0.293 0.000 2.777 65 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 65 T C 1.314 176.134 174.700 0.201 0.000 1.040 65 T CA 1.577 63.815 62.100 0.230 0.000 1.141 65 T CB -0.379 68.581 68.868 0.154 0.000 0.868 65 T HN 0.357 nan 8.240 nan 0.000 0.444 66 H N 0.543 119.711 119.070 0.163 0.000 2.387 66 H HA 0.033 4.589 4.556 -0.000 0.000 0.299 66 H C 2.007 177.414 175.328 0.131 0.000 1.099 66 H CA 0.958 57.122 56.048 0.193 0.000 1.315 66 H CB -0.439 29.483 29.762 0.267 0.000 1.380 66 H HN 0.108 nan 8.280 nan 0.000 0.513 67 L N -0.658 120.628 121.223 0.104 0.000 2.027 67 L HA -0.081 4.259 4.340 -0.000 0.000 0.206 67 L C 1.549 178.142 176.870 -0.462 0.000 1.074 67 L CA 1.583 56.153 54.840 -0.449 0.000 0.745 67 L CB -0.672 41.076 42.059 -0.519 0.000 0.898 67 L HN 0.111 nan 8.230 nan 0.000 0.433 68 F N -1.596 118.310 119.950 -0.074 0.000 2.367 68 F HA -0.031 4.496 4.527 -0.000 0.000 0.298 68 F C 2.331 178.110 175.800 -0.034 0.000 1.094 68 F CA 0.955 58.917 58.000 -0.064 0.000 1.409 68 F CB -0.570 38.407 39.000 -0.038 0.000 1.064 68 F HN -0.150 nan 8.300 nan 0.000 0.528 69 V N -0.290 119.706 119.914 0.137 0.000 2.427 69 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 69 V C 2.545 178.679 176.094 0.066 0.000 1.051 69 V CA 1.697 64.053 62.300 0.094 0.000 1.048 69 V CB -1.151 30.710 31.823 0.063 0.000 0.666 69 V HN 0.328 nan 8.190 nan 0.000 0.456 70 A N -0.278 122.563 122.820 0.037 0.000 1.877 70 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 70 A C 1.547 179.118 177.584 -0.023 0.000 1.186 70 A CA 1.343 53.405 52.037 0.042 0.000 0.620 70 A CB -0.589 18.436 19.000 0.042 0.000 0.822 70 A HN 0.313 nan 8.150 nan 0.000 0.443 74 D N 0.309 120.744 120.400 0.060 0.000 2.190 74 D HA -0.275 4.365 4.640 -0.000 0.000 0.200 74 D C 1.668 177.994 176.300 0.043 0.000 0.992 74 D CA 2.279 56.310 54.000 0.052 0.000 0.854 74 D CB 0.355 41.176 40.800 0.034 0.000 0.936 74 D HN 0.507 nan 8.370 nan 0.000 0.462 75 Q N -0.267 119.559 119.800 0.042 0.000 2.354 75 Q HA 0.187 4.527 4.340 -0.000 0.000 0.203 75 Q C 2.134 178.169 176.000 0.057 0.000 0.933 75 Q CA 0.270 56.098 55.803 0.042 0.000 0.901 75 Q CB 0.074 28.835 28.738 0.037 0.000 1.007 75 Q HN 0.367 nan 8.270 nan 0.000 0.495 76 I N 0.244 120.854 120.570 0.066 0.000 2.439 76 I HA -0.170 4.000 4.170 -0.000 0.000 0.251 76 I C 0.827 177.010 176.117 0.110 0.000 1.139 76 I CA 0.911 62.277 61.300 0.111 0.000 1.438 76 I CB 0.071 38.152 38.000 0.134 0.000 1.085 76 I HN 0.052 nan 8.210 nan 0.000 0.427 77 D N 0.188 120.637 120.400 0.081 0.000 2.363 77 D HA -0.008 4.632 4.640 -0.000 0.000 0.226 77 D C 1.032 177.362 176.300 0.050 0.000 1.020 77 D CA 0.431 54.469 54.000 0.065 0.000 0.892 77 D CB 0.047 40.882 40.800 0.059 0.000 0.900 77 D HN 0.039 nan 8.370 nan 0.000 0.531 89 P HA 0.330 nan 4.420 nan 0.000 0.224 89 P C 0.890 178.194 177.300 0.007 0.000 1.159 89 P CA 1.217 64.317 63.100 -0.000 0.000 0.824 89 P CB 0.254 31.957 31.700 0.004 0.000 0.833 90 G N 0.526 109.332 108.800 0.009 0.000 2.154 90 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.186 90 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.186 90 G C 0.018 174.946 174.900 0.048 0.000 1.000 90 G CA -0.016 45.102 45.100 0.030 0.000 0.664 90 G HN 0.660 nan 8.290 nan 0.000 0.513 91 E N 0.678 120.899 120.200 0.036 0.000 2.369 91 E HA 0.599 4.949 4.350 -0.000 0.000 0.255 91 E C 0.678 177.322 176.600 0.072 0.000 1.172 91 E CA -0.004 56.423 56.400 0.046 0.000 0.932 91 E CB 0.809 30.528 29.700 0.032 0.000 1.040 91 E HN 0.655 nan 8.360 nan 0.000 0.454 92 S N 0.681 116.429 115.700 0.080 0.000 2.586 92 S HA 0.191 4.661 4.470 -0.000 0.000 0.274 92 S C -1.911 172.735 174.600 0.075 0.000 1.281 92 S CA -1.259 57.010 58.200 0.114 0.000 1.035 92 S CB 1.346 64.597 63.200 0.086 0.000 0.962 92 S HN 0.371 nan 8.310 nan 0.000 0.512 93 P HA -0.206 nan 4.420 nan 0.000 0.217 93 P C 1.342 178.663 177.300 0.035 0.000 1.158 93 P CA 1.570 64.694 63.100 0.039 0.000 0.887 93 P CB -0.046 31.695 31.700 0.067 0.000 0.792 94 Q N -0.781 119.049 119.800 0.050 0.000 2.096 94 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 94 Q C 1.931 177.972 176.000 0.070 0.000 0.982 94 Q CA 1.733 57.564 55.803 0.047 0.000 0.850 94 Q CB -1.096 27.664 28.738 0.037 0.000 0.901 94 Q HN 0.303 nan 8.270 nan 0.000 0.422 95 D N -0.368 120.073 120.400 0.068 0.000 2.178 95 D HA -0.058 4.582 4.640 -0.000 0.000 0.202 95 D C 1.595 177.954 176.300 0.097 0.000 0.974 95 D CA 1.311 55.369 54.000 0.098 0.000 0.841 95 D CB -0.169 40.672 40.800 0.070 0.000 0.953 95 D HN 0.309 nan 8.370 nan 0.000 0.478 96 A N 0.199 123.045 122.820 0.042 0.000 1.970 96 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 96 A C 2.432 179.999 177.584 -0.029 0.000 1.170 96 A CA 0.619 52.656 52.037 0.001 0.000 0.645 96 A CB -0.414 18.572 19.000 -0.023 0.000 0.816 96 A HN 0.113 nan 8.150 nan 0.000 0.447 97 V N -1.214 118.689 119.914 -0.018 0.000 2.270 97 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 97 V C 2.315 178.382 176.094 -0.045 0.000 1.043 97 V CA 2.107 64.369 62.300 -0.063 0.000 1.014 97 V CB -1.066 30.724 31.823 -0.054 0.000 0.645 97 V HN 0.703 nan 8.190 nan 0.000 0.447 98 Y N 2.194 122.460 120.300 -0.057 0.000 2.102 98 Y HA -0.328 4.222 4.550 -0.000 0.000 0.280 98 Y C 2.511 178.391 175.900 -0.034 0.000 1.178 98 Y CA 2.170 60.251 58.100 -0.032 0.000 1.146 98 Y CB -0.577 37.880 38.460 -0.004 0.000 0.968 98 Y HN 0.325 nan 8.280 nan 0.000 0.504 99 N N -0.034 118.589 118.700 -0.129 0.000 2.061 99 N HA -0.192 4.548 4.740 -0.000 0.000 0.193 99 N C 1.973 177.344 175.510 -0.232 0.000 1.030 99 N CA 2.075 55.010 53.050 -0.191 0.000 0.856 99 N CB -0.840 37.618 38.487 -0.050 0.000 1.023 99 N HN 0.360 nan 8.380 nan 0.000 0.424 100 V N 0.953 120.746 119.914 -0.203 0.000 2.427 100 V HA -0.134 3.986 4.120 -0.000 0.000 0.248 100 V C 2.254 178.195 176.094 -0.256 0.000 1.051 100 V CA 0.990 63.162 62.300 -0.213 0.000 1.048 100 V CB -0.432 31.242 31.823 -0.249 0.000 0.666 100 V HN 0.156 nan 8.190 nan 0.000 0.456 101 L N -0.517 120.510 121.223 -0.328 0.000 2.141 101 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 101 L C 2.303 179.087 176.870 -0.143 0.000 1.094 101 L CA 1.418 56.047 54.840 -0.352 0.000 0.763 101 L CB -0.723 41.116 42.059 -0.367 0.000 0.908 101 L HN 0.144 nan 8.230 nan 0.000 0.437 102 V N -1.361 118.385 119.914 -0.280 0.000 2.407 102 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 102 V C 2.689 178.741 176.094 -0.070 0.000 1.041 102 V CA 0.934 63.100 62.300 -0.222 0.000 1.040 102 V CB -0.210 31.282 31.823 -0.552 0.000 0.671 102 V HN 0.320 nan 8.190 nan 0.000 0.455 103 R N 0.683 121.131 120.500 -0.086 0.000 2.136 103 R HA -0.249 4.091 4.340 -0.000 0.000 0.242 103 R C 2.216 178.547 176.300 0.052 0.000 1.131 103 R CA 2.347 58.435 56.100 -0.020 0.000 0.937 103 R CB -1.014 29.265 30.300 -0.034 0.000 0.863 103 R HN 0.536 nan 8.270 nan 0.000 0.435 104 A N -1.414 121.463 122.820 0.096 0.000 1.872 104 A HA -0.097 4.223 4.320 -0.000 0.000 0.214 104 A C 2.225 180.007 177.584 0.330 0.000 1.187 104 A CA 1.912 54.085 52.037 0.228 0.000 0.614 104 A CB -0.933 18.250 19.000 0.304 0.000 0.826 104 A HN 0.440 nan 8.150 nan 0.000 0.442 105 T N 0.204 115.001 114.554 0.405 0.000 2.635 105 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 105 T C 2.058 176.842 174.700 0.140 0.000 1.040 105 T CA 1.789 64.086 62.100 0.328 0.000 1.156 105 T CB -0.304 68.746 68.868 0.303 0.000 0.863 105 T HN 0.506 nan 8.240 nan 0.000 0.430 106 R N 0.447 121.008 120.500 0.101 0.000 2.075 106 R HA -0.010 4.330 4.340 -0.000 0.000 0.232 106 R C 2.930 179.258 176.300 0.047 0.000 1.126 106 R CA 1.300 57.433 56.100 0.055 0.000 0.963 106 R CB -0.849 29.473 30.300 0.037 0.000 0.858 106 R HN 0.461 nan 8.270 nan 0.000 0.435 107 G N 1.478 110.315 108.800 0.061 0.000 2.418 107 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 107 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 107 G C 1.309 176.233 174.900 0.040 0.000 1.158 107 G CA 0.399 45.529 45.100 0.050 0.000 0.771 107 G HN 0.044 nan 8.290 nan 0.000 0.545 108 L N 0.026 121.282 121.223 0.055 0.000 2.056 108 L HA 0.068 4.408 4.340 -0.000 0.000 0.207 108 L C 2.609 179.463 176.870 -0.027 0.000 1.078 108 L CA 0.895 55.741 54.840 0.010 0.000 0.749 108 L CB -0.782 41.280 42.059 0.004 0.000 0.901 108 L HN 0.093 nan 8.230 nan 0.000 0.433 109 L N -1.069 120.143 121.223 -0.018 0.000 2.376 109 L HA -0.041 4.299 4.340 -0.000 0.000 0.219 109 L C 2.414 179.271 176.870 -0.022 0.000 1.133 109 L CA 1.109 55.929 54.840 -0.033 0.000 0.816 109 L CB -1.090 40.954 42.059 -0.024 0.000 0.933 109 L HN 0.266 nan 8.230 nan 0.000 0.449 110 R N 0.565 121.061 120.500 -0.008 0.000 2.307 110 R HA 0.029 4.369 4.340 -0.000 0.000 0.199 110 R C 0.051 176.343 176.300 -0.012 0.000 1.000 110 R CA 0.373 56.469 56.100 -0.007 0.000 1.023 110 R CB 0.172 30.474 30.300 0.003 0.000 0.908 110 R HN 0.245 nan 8.270 nan 0.000 0.473 111 R N -0.390 120.098 120.500 -0.019 0.000 2.655 111 R HA 0.214 4.554 4.340 -0.000 0.000 0.261 111 R C -2.251 174.024 176.300 -0.042 0.000 1.624 111 R CA -1.436 54.650 56.100 -0.024 0.000 1.655 111 R CB 1.308 31.600 30.300 -0.014 0.000 1.356 111 R HN 0.085 nan 8.270 nan 0.000 0.684 112 P HA -0.241 nan 4.420 nan 0.000 0.216 112 P C 1.223 178.473 177.300 -0.083 0.000 1.150 112 P CA 1.562 64.619 63.100 -0.072 0.000 0.837 112 P CB 0.384 32.045 31.700 -0.064 0.000 0.786 113 A N 0.043 122.822 122.820 -0.069 0.000 1.858 113 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 113 A C 2.298 179.823 177.584 -0.098 0.000 1.190 113 A CA 1.821 53.811 52.037 -0.079 0.000 0.617 113 A CB -1.667 17.299 19.000 -0.057 0.000 0.827 113 A HN 0.214 nan 8.150 nan 0.000 0.443 114 L N 0.100 121.282 121.223 -0.068 0.000 2.056 114 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 114 L C 2.482 179.303 176.870 -0.081 0.000 1.078 114 L CA 2.576 57.383 54.840 -0.056 0.000 0.749 114 L CB -0.416 41.645 42.059 0.004 0.000 0.901 114 L HN 0.316 nan 8.230 nan 0.000 0.433 115 S N -1.058 114.593 115.700 -0.082 0.000 2.382 115 S HA -0.176 4.294 4.470 -0.000 0.000 0.228 115 S C 1.802 176.305 174.600 -0.160 0.000 1.027 115 S CA 1.587 59.723 58.200 -0.108 0.000 0.991 115 S CB -0.850 62.283 63.200 -0.112 0.000 0.823 115 S HN 0.567 nan 8.310 nan 0.000 0.469 116 T N 2.984 117.439 114.554 -0.165 0.000 2.580 116 T HA -0.014 4.336 4.350 -0.000 0.000 0.265 116 T C 1.340 175.914 174.700 -0.211 0.000 1.063 116 T CA 1.195 63.185 62.100 -0.183 0.000 1.170 116 T CB -0.752 68.022 68.868 -0.157 0.000 0.863 116 T HN 0.606 nan 8.240 nan 0.000 0.418 120 Q N 1.206 120.958 119.800 -0.081 0.000 1.993 120 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 120 Q C 2.062 178.076 176.000 0.024 0.000 0.984 120 Q CA 2.304 58.086 55.803 -0.035 0.000 0.837 120 Q CB 0.017 28.703 28.738 -0.086 0.000 0.902 120 Q HN 0.370 nan 8.270 nan 0.000 0.423 121 S N 0.309 116.013 115.700 0.007 0.000 2.392 121 S HA -0.180 4.290 4.470 -0.000 0.000 0.232 121 S C 2.028 176.680 174.600 0.087 0.000 1.041 121 S CA 1.737 59.973 58.200 0.060 0.000 1.026 121 S CB -0.375 62.892 63.200 0.111 0.000 0.845 121 S HN 0.408 nan 8.310 nan 0.000 0.465 122 T N 1.690 116.320 114.554 0.127 0.000 2.812 122 T HA -0.055 4.295 4.350 -0.000 0.000 0.264 122 T C 2.334 177.110 174.700 0.127 0.000 1.042 122 T CA 1.395 63.585 62.100 0.149 0.000 1.140 122 T CB -0.332 68.690 68.868 0.257 0.000 0.870 122 T HN 0.660 nan 8.240 nan 0.000 0.445 123 S N 0.401 116.236 115.700 0.225 0.000 2.406 123 S HA -0.077 4.393 4.470 -0.000 0.000 0.228 123 S C 2.180 176.822 174.600 0.071 0.000 1.020 123 S CA 1.354 59.655 58.200 0.168 0.000 0.965 123 S CB -0.795 62.602 63.200 0.329 0.000 0.798 123 S HN 0.349 nan 8.310 nan 0.000 0.488 124 T N 1.969 116.562 114.554 0.064 0.000 2.896 124 T HA 0.341 4.691 4.350 -0.000 0.000 0.263 124 T C 0.794 175.508 174.700 0.023 0.000 1.050 124 T CA 0.742 62.865 62.100 0.039 0.000 1.140 124 T CB -0.680 68.212 68.868 0.039 0.000 0.877 124 T HN 0.629 nan 8.240 nan 0.000 0.457 125 A N 3.041 125.871 122.820 0.017 0.000 2.484 125 A HA 0.271 4.591 4.320 -0.000 0.000 0.268 125 A C 0.394 177.965 177.584 -0.021 0.000 1.114 125 A CA -0.337 51.692 52.037 -0.012 0.000 0.780 125 A CB -0.191 18.792 19.000 -0.028 0.000 1.061 125 A HN 0.451 nan 8.150 nan 0.000 0.505 126 N N 2.896 121.585 118.700 -0.018 0.000 2.488 126 N HA 0.033 4.773 4.740 -0.000 0.000 0.274 126 N C 1.213 176.709 175.510 -0.024 0.000 1.111 126 N CA 0.266 53.308 53.050 -0.014 0.000 0.974 126 N CB 1.546 40.033 38.487 -0.000 0.000 1.089 126 N HN 0.459 nan 8.380 nan 0.000 0.465 127 V N 5.077 124.980 119.914 -0.019 0.000 2.255 127 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 127 V C 2.113 178.203 176.094 -0.007 0.000 1.051 127 V CA 2.753 65.043 62.300 -0.017 0.000 1.018 127 V CB -0.996 30.820 31.823 -0.011 0.000 0.641 127 V HN 0.794 nan 8.190 nan 0.000 0.445 128 A N -0.173 122.648 122.820 0.002 0.000 1.917 128 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 128 A C 2.433 180.032 177.584 0.025 0.000 1.182 128 A CA 2.856 54.900 52.037 0.013 0.000 0.633 128 A CB -1.075 17.933 19.000 0.013 0.000 0.819 128 A HN 0.710 nan 8.150 nan 0.000 0.448 129 S N -1.412 114.302 115.700 0.022 0.000 2.345 129 S HA 0.012 4.482 4.470 -0.000 0.000 0.220 129 S C 1.012 175.638 174.600 0.044 0.000 1.031 129 S CA 1.104 59.336 58.200 0.053 0.000 0.996 129 S CB -0.437 62.792 63.200 0.048 0.000 0.882 129 S HN 0.965 nan 8.310 nan 0.000 0.445 130 V N 2.805 122.663 119.914 -0.093 0.000 2.276 130 V HA 0.374 4.494 4.120 -0.000 0.000 0.268 130 V C -2.289 173.759 176.094 -0.077 0.000 1.032 130 V CA -2.288 59.865 62.300 -0.244 0.000 0.810 130 V CB 1.123 32.531 31.823 -0.692 0.000 1.060 130 V HN -0.007 nan 8.190 nan 0.000 0.446 131 P HA -0.255 nan 4.420 nan 0.000 0.214 131 P C 1.155 178.469 177.300 0.023 0.000 1.099 131 P CA 2.252 65.368 63.100 0.028 0.000 0.976 131 P CB 0.150 31.883 31.700 0.055 0.000 0.774 132 D N -1.473 118.954 120.400 0.045 0.000 2.315 132 D HA -0.225 4.415 4.640 -0.000 0.000 0.198 132 D C 1.844 178.164 176.300 0.034 0.000 1.010 132 D CA 1.646 55.679 54.000 0.055 0.000 0.911 132 D CB -0.804 40.052 40.800 0.094 0.000 0.897 132 D HN 0.191 nan 8.370 nan 0.000 0.455 133 A N 0.332 123.156 122.820 0.006 0.000 1.865 133 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 133 A C 2.475 180.061 177.584 0.004 0.000 1.191 133 A CA 2.393 54.428 52.037 -0.003 0.000 0.623 133 A CB -1.287 17.697 19.000 -0.026 0.000 0.826 133 A HN 0.330 nan 8.150 nan 0.000 0.444 134 G N -0.090 108.713 108.800 0.005 0.000 2.529 134 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.219 134 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.219 134 G C 1.388 176.303 174.900 0.026 0.000 1.177 134 G CA 1.293 46.400 45.100 0.011 0.000 0.773 134 G HN 0.429 nan 8.290 nan 0.000 0.573 135 K N 0.752 121.173 120.400 0.034 0.000 2.585 135 K HA -0.004 4.316 4.320 -0.000 0.000 0.194 135 K C 2.454 179.089 176.600 0.058 0.000 1.037 135 K CA 0.926 57.242 56.287 0.047 0.000 0.964 135 K CB -0.571 31.960 32.500 0.052 0.000 0.787 135 K HN 0.506 nan 8.250 nan 0.000 0.488 136 V N -1.575 118.370 119.914 0.051 0.000 2.878 136 V HA -0.079 4.041 4.120 -0.000 0.000 0.250 136 V C 1.484 177.629 176.094 0.085 0.000 1.075 136 V CA 1.013 63.351 62.300 0.062 0.000 1.096 136 V CB -0.039 31.810 31.823 0.044 0.000 0.724 136 V HN -0.015 nan 8.190 nan 0.000 0.467 137 D N 1.163 121.600 120.400 0.061 0.000 2.081 137 D HA -0.180 4.460 4.640 -0.000 0.000 0.194 137 D C 2.288 178.644 176.300 0.094 0.000 0.986 137 D CA 2.007 56.051 54.000 0.074 0.000 0.837 137 D CB -0.273 40.549 40.800 0.037 0.000 0.985 137 D HN 0.339 nan 8.370 nan 0.000 0.448 138 R N 0.818 121.357 120.500 0.066 0.000 2.134 138 R HA -0.172 4.168 4.340 -0.000 0.000 0.248 138 R C 2.240 178.586 176.300 0.076 0.000 1.143 138 R CA 1.845 57.980 56.100 0.058 0.000 0.957 138 R CB -0.642 29.685 30.300 0.046 0.000 0.867 138 R HN 0.207 nan 8.270 nan 0.000 0.441 139 A N -0.960 121.922 122.820 0.103 0.000 1.897 139 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 139 A C 2.139 179.837 177.584 0.191 0.000 1.181 139 A CA 1.062 53.174 52.037 0.125 0.000 0.620 139 A CB -0.629 18.448 19.000 0.128 0.000 0.821 139 A HN 0.385 nan 8.150 nan 0.000 0.443 140 F N -0.347 119.605 119.950 0.003 0.000 2.325 140 F HA -0.073 4.454 4.527 -0.000 0.000 0.299 140 F C 2.566 178.342 175.800 -0.040 0.000 1.090 140 F CA 0.826 58.811 58.000 -0.025 0.000 1.392 140 F CB 0.053 39.046 39.000 -0.012 0.000 1.053 140 F HN 0.136 nan 8.300 nan 0.000 0.521 141 R N 0.265 120.808 120.500 0.072 0.000 2.083 141 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 141 R C 2.141 178.409 176.300 -0.054 0.000 1.137 141 R CA 1.557 57.652 56.100 -0.009 0.000 0.951 141 R CB -0.363 29.952 30.300 0.025 0.000 0.851 141 R HN 0.315 nan 8.270 nan 0.000 0.434 142 Q N 0.608 120.394 119.800 -0.024 0.000 2.123 142 Q HA -0.070 4.270 4.340 -0.000 0.000 0.199 142 Q C 1.564 177.517 176.000 -0.079 0.000 0.966 142 Q CA 0.955 56.736 55.803 -0.036 0.000 0.845 142 Q CB -0.299 28.436 28.738 -0.006 0.000 0.907 142 Q HN 0.444 nan 8.270 nan 0.000 0.439 146 D N 1.530 121.880 120.400 -0.082 0.000 2.144 146 D HA -0.059 4.581 4.640 -0.000 0.000 0.199 146 D C 1.998 178.252 176.300 -0.077 0.000 0.984 146 D CA 1.646 55.604 54.000 -0.070 0.000 0.834 146 D CB 0.151 40.912 40.800 -0.064 0.000 0.955 146 D HN 0.395 nan 8.370 nan 0.000 0.465 147 A N 0.574 123.335 122.820 -0.100 0.000 2.015 147 A HA 0.039 4.359 4.320 -0.000 0.000 0.219 147 A C 2.183 179.720 177.584 -0.080 0.000 1.163 147 A CA 1.910 53.889 52.037 -0.097 0.000 0.646 147 A CB -0.251 18.671 19.000 -0.131 0.000 0.806 147 A HN 0.242 nan 8.150 nan 0.000 0.448 148 A N -1.510 121.263 122.820 -0.078 0.000 1.924 148 A HA 0.482 4.802 4.320 -0.000 0.000 0.211 148 A C 1.367 178.909 177.584 -0.071 0.000 1.198 148 A CA 1.201 53.199 52.037 -0.065 0.000 0.657 148 A CB -0.509 18.459 19.000 -0.054 0.000 0.852 148 A HN 2.055 nan 8.150 nan 0.000 0.454 149 G N -0.957 107.804 108.800 -0.065 0.000 3.367 149 G HA2 0.051 4.011 3.960 -0.000 0.000 0.686 149 G HA3 0.051 4.011 3.960 -0.000 0.000 0.686 149 G C 0.114 174.989 174.900 -0.041 0.000 1.146 149 G CA -0.040 45.022 45.100 -0.062 0.000 0.913 149 G HN 1.205 nan 8.290 nan 0.000 0.554 150 I N 0.412 120.965 120.570 -0.028 0.000 3.873 150 I HA 0.324 4.494 4.170 -0.000 0.000 0.284 150 I C 1.528 177.656 176.117 0.017 0.000 1.186 150 I CA 1.230 62.524 61.300 -0.010 0.000 1.362 150 I CB -0.041 37.949 38.000 -0.016 0.000 1.432 150 I HN 0.978 nan 8.210 nan 0.000 0.454 151 E N 1.922 122.131 120.200 0.015 0.000 2.365 151 E HA -0.400 3.950 4.350 -0.000 0.000 0.237 151 E C -0.155 176.524 176.600 0.132 0.000 1.238 151 E CA 1.203 57.629 56.400 0.045 0.000 0.718 151 E CB -2.594 27.125 29.700 0.032 0.000 1.218 151 E HN 0.899 nan 8.360 nan 0.000 0.387 152 H N -2.384 116.680 119.070 -0.010 0.000 2.984 152 H HA -0.076 4.480 4.556 -0.000 0.000 0.297 152 H C -1.871 173.454 175.328 -0.005 0.000 1.295 152 H CA 0.795 56.839 56.048 -0.007 0.000 1.158 152 H CB -1.479 28.280 29.762 -0.005 0.000 1.361 152 H HN 0.569 nan 8.280 nan 0.000 0.416 153 P HA 0.152 nan 4.420 nan 0.000 0.271 153 P C 0.282 177.587 177.300 0.009 0.000 1.244 153 P CA 0.216 63.341 63.100 0.042 0.000 0.793 153 P CB 0.499 32.217 31.700 0.030 0.000 0.984 154 T N -3.032 111.521 114.554 -0.001 0.000 2.868 154 T HA 0.092 4.442 4.350 -0.000 0.000 0.292 154 T C 1.209 175.905 174.700 -0.006 0.000 1.028 154 T CA -0.345 61.747 62.100 -0.013 0.000 1.059 154 T CB 0.878 69.740 68.868 -0.009 0.000 0.991 154 T HN 0.436 nan 8.240 nan 0.000 0.531 155 E N 0.839 121.032 120.200 -0.011 0.000 2.130 155 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 155 E C 2.001 178.601 176.600 0.001 0.000 0.998 155 E CA 1.776 58.173 56.400 -0.005 0.000 0.806 155 E CB -0.157 29.539 29.700 -0.007 0.000 0.738 155 E HN 0.771 nan 8.360 nan 0.000 0.459 156 E N 0.629 120.830 120.200 0.001 0.000 2.106 156 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 156 E C 1.547 178.151 176.600 0.007 0.000 0.984 156 E CA 1.151 57.554 56.400 0.005 0.000 0.806 156 E CB -0.407 29.296 29.700 0.004 0.000 0.750 156 E HN 0.433 nan 8.360 nan 0.000 0.458 157 D N 1.145 121.549 120.400 0.007 0.000 2.104 157 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 157 D C 2.097 178.401 176.300 0.006 0.000 0.994 157 D CA 0.853 54.857 54.000 0.007 0.000 0.830 157 D CB -0.137 40.668 40.800 0.007 0.000 0.959 157 D HN 0.099 nan 8.370 nan 0.000 0.452 158 L N 0.993 122.220 121.223 0.007 0.000 1.994 158 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 158 L C 2.656 179.533 176.870 0.012 0.000 1.071 158 L CA 1.526 56.372 54.840 0.009 0.000 0.745 158 L CB -1.369 40.697 42.059 0.011 0.000 0.892 158 L HN 0.001 nan 8.230 nan 0.000 0.431 159 T N -0.268 114.294 114.554 0.012 0.000 2.624 159 T HA -0.300 4.050 4.350 -0.000 0.000 0.268 159 T C 1.927 176.639 174.700 0.020 0.000 1.041 159 T CA 1.770 63.879 62.100 0.016 0.000 1.159 159 T CB -0.462 68.414 68.868 0.013 0.000 0.863 159 T HN 0.453 nan 8.240 nan 0.000 0.434 160 A N 0.906 123.736 122.820 0.018 0.000 1.883 160 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 160 A C 2.334 179.933 177.584 0.024 0.000 1.186 160 A CA 1.538 53.588 52.037 0.022 0.000 0.624 160 A CB -0.923 18.088 19.000 0.017 0.000 0.822 160 A HN 0.502 nan 8.150 nan 0.000 0.444 161 L N -1.029 120.202 121.223 0.014 0.000 2.046 161 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 161 L C 2.777 179.664 176.870 0.028 0.000 1.077 161 L CA 1.821 56.665 54.840 0.006 0.000 0.747 161 L CB -0.499 41.551 42.059 -0.016 0.000 0.896 161 L HN 0.511 nan 8.230 nan 0.000 0.432 162 R N 0.707 121.226 120.500 0.032 0.000 2.083 162 R HA -0.186 4.154 4.340 -0.000 0.000 0.237 162 R C 2.300 178.635 176.300 0.059 0.000 1.137 162 R CA 1.575 57.700 56.100 0.043 0.000 0.951 162 R CB -0.314 30.004 30.300 0.030 0.000 0.851 162 R HN 0.294 nan 8.270 nan 0.000 0.434 163 L N 0.671 121.925 121.223 0.053 0.000 1.989 163 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 163 L C 2.646 179.574 176.870 0.097 0.000 1.071 163 L CA 1.039 55.918 54.840 0.065 0.000 0.749 163 L CB -0.770 41.320 42.059 0.052 0.000 0.890 163 L HN 0.305 nan 8.230 nan 0.000 0.431 164 L N 0.156 121.435 121.223 0.093 0.000 2.043 164 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 164 L C 2.512 179.505 176.870 0.206 0.000 1.075 164 L CA 1.883 56.799 54.840 0.127 0.000 0.752 164 L CB -0.559 41.548 42.059 0.079 0.000 0.891 164 L HN 0.149 nan 8.230 nan 0.000 0.432 165 V N 0.331 120.360 119.914 0.192 0.000 2.427 165 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 165 V C 2.403 178.712 176.094 0.358 0.000 1.051 165 V CA 1.982 64.479 62.300 0.328 0.000 1.048 165 V CB -0.720 31.296 31.823 0.322 0.000 0.666 165 V HN 0.875 nan 8.190 nan 0.000 0.456 166 Q N 0.606 120.528 119.800 0.204 0.000 2.297 166 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 166 Q C 2.123 178.250 176.000 0.213 0.000 0.962 166 Q CA 1.916 57.812 55.803 0.155 0.000 0.879 166 Q CB -0.643 28.121 28.738 0.043 0.000 0.947 166 Q HN 0.713 nan 8.270 nan 0.000 0.462 167 L N -1.612 119.743 121.223 0.220 0.000 2.240 167 L HA 0.134 4.474 4.340 -0.000 0.000 0.211 167 L C 2.047 179.074 176.870 0.263 0.000 1.106 167 L CA 1.030 55.992 54.840 0.203 0.000 0.793 167 L CB -0.777 41.374 42.059 0.154 0.000 0.927 167 L HN 0.258 nan 8.230 nan 0.000 0.446 168 W N 0.305 121.707 121.300 0.170 0.000 2.333 168 W HA -0.243 4.417 4.660 -0.000 0.000 0.316 168 W C 2.248 178.878 176.519 0.186 0.000 1.215 168 W CA 2.011 59.462 57.345 0.178 0.000 1.278 168 W CB -0.794 28.797 29.460 0.219 0.000 1.154 168 W HN 0.243 nan 8.180 nan 0.000 0.486 169 F N 1.208 121.130 119.950 -0.047 0.000 2.063 169 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 169 F C 2.488 178.147 175.800 -0.235 0.000 1.105 169 F CA 3.004 60.862 58.000 -0.236 0.000 1.215 169 F CB -1.066 37.926 39.000 -0.013 0.000 0.972 169 F HN -0.027 nan 8.300 nan 0.000 0.483 170 G N -1.101 107.759 108.800 0.101 0.000 2.422 170 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.218 170 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.218 170 G C 1.764 176.604 174.900 -0.101 0.000 1.140 170 G CA 0.931 46.032 45.100 0.001 0.000 0.775 170 G HN 0.337 nan 8.290 nan 0.000 0.545 171 V N 1.566 121.416 119.914 -0.107 0.000 2.295 171 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 171 V C 2.795 178.748 176.094 -0.235 0.000 1.049 171 V CA 1.147 63.375 62.300 -0.120 0.000 1.024 171 V CB -0.328 31.465 31.823 -0.051 0.000 0.648 171 V HN 0.273 nan 8.190 nan 0.000 0.447 172 I N -0.055 120.248 120.570 -0.446 0.000 2.163 172 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 172 I C 2.658 178.540 176.117 -0.392 0.000 1.085 172 I CA 1.796 62.785 61.300 -0.519 0.000 1.347 172 I CB -1.253 36.214 38.000 -0.887 0.000 1.044 172 I HN 0.476 nan 8.210 nan 0.000 0.408 173 Q N 0.278 119.835 119.800 -0.405 0.000 2.061 173 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 173 Q C 2.412 178.299 176.000 -0.189 0.000 0.984 173 Q CA 2.101 57.726 55.803 -0.298 0.000 0.846 173 Q CB -0.233 28.352 28.738 -0.255 0.000 0.902 173 Q HN 0.452 nan 8.270 nan 0.000 0.421 174 S N 0.621 116.231 115.700 -0.150 0.000 2.365 174 S HA -0.235 4.234 4.470 -0.000 0.000 0.225 174 S C 2.112 176.652 174.600 -0.101 0.000 1.039 174 S CA 1.294 59.434 58.200 -0.100 0.000 1.033 174 S CB -0.691 62.466 63.200 -0.072 0.000 0.887 174 S HN 0.496 nan 8.310 nan 0.000 0.447 175 C N 1.602 120.830 119.300 -0.120 0.000 2.436 175 C HA -0.007 4.453 4.460 -0.000 0.000 0.277 175 C C 2.435 177.364 174.990 -0.102 0.000 1.241 175 C CA 0.601 59.559 59.018 -0.100 0.000 1.721 175 C CB -1.459 26.218 27.740 -0.105 0.000 2.043 175 C HN 0.427 nan 8.230 nan 0.000 0.472 176 L N 1.871 123.012 121.223 -0.136 0.000 2.129 176 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 176 L C 1.822 178.630 176.870 -0.103 0.000 1.087 176 L CA 1.820 56.584 54.840 -0.128 0.000 0.757 176 L CB -1.288 40.670 42.059 -0.169 0.000 0.896 176 L HN 0.468 nan 8.230 nan 0.000 0.434 177 N N -0.198 118.441 118.700 -0.101 0.000 2.370 177 N HA 0.067 4.807 4.740 -0.000 0.000 0.198 177 N C 1.394 176.868 175.510 -0.059 0.000 1.156 177 N CA 0.849 53.852 53.050 -0.078 0.000 0.839 177 N CB 0.192 38.632 38.487 -0.079 0.000 0.989 177 N HN 0.404 nan 8.380 nan 0.000 0.468 178 G N 1.054 109.820 108.800 -0.057 0.000 2.155 178 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.257 178 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.257 178 G C 1.182 176.061 174.900 -0.036 0.000 0.983 178 G CA 0.382 45.457 45.100 -0.042 0.000 0.676 178 G HN 0.393 nan 8.290 nan 0.000 0.528 179 R N -0.630 119.846 120.500 -0.040 0.000 2.193 179 R HA 0.284 4.624 4.340 -0.000 0.000 0.213 179 R C 1.100 177.385 176.300 -0.025 0.000 1.055 179 R CA 1.454 57.535 56.100 -0.031 0.000 0.995 179 R CB 0.194 30.475 30.300 -0.033 0.000 0.893 179 R HN 0.882 nan 8.270 nan 0.000 0.459 180 V N -1.967 117.929 119.914 -0.029 0.000 2.888 180 V HA 0.415 4.535 4.120 -0.000 0.000 0.309 180 V C -0.005 176.078 176.094 -0.019 0.000 1.114 180 V CA -1.361 60.927 62.300 -0.019 0.000 0.940 180 V CB 1.962 33.775 31.823 -0.016 0.000 1.021 180 V HN 0.140 nan 8.190 nan 0.000 0.426 181 S N 2.854 118.549 115.700 -0.009 0.000 2.589 181 S HA 0.396 4.866 4.470 -0.000 0.000 0.265 181 S C 1.073 175.672 174.600 -0.001 0.000 1.342 181 S CA -0.069 58.127 58.200 -0.006 0.000 1.005 181 S CB 0.505 63.706 63.200 0.001 0.000 0.909 181 S HN 0.758 nan 8.310 nan 0.000 0.555 182 I N 1.395 121.965 120.570 -0.000 0.000 2.151 182 I HA -0.108 4.062 4.170 -0.000 0.000 0.243 182 I C -0.812 175.323 176.117 0.030 0.000 1.080 182 I CA 1.267 62.574 61.300 0.010 0.000 1.339 182 I CB -1.339 36.667 38.000 0.009 0.000 1.039 182 I HN 0.541 nan 8.210 nan 0.000 0.409 183 P HA -0.097 nan 4.420 nan 0.000 0.219 183 P C 0.921 178.249 177.300 0.047 0.000 1.150 183 P CA 1.265 64.391 63.100 0.044 0.000 0.814 183 P CB 0.014 31.734 31.700 0.034 0.000 0.787 184 D N -0.622 119.798 120.400 0.033 0.000 2.144 184 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 184 D C 2.046 178.372 176.300 0.044 0.000 0.978 184 D CA 1.362 55.381 54.000 0.032 0.000 0.833 184 D CB -0.801 40.010 40.800 0.018 0.000 0.961 184 D HN 0.003 nan 8.370 nan 0.000 0.470 185 A N 1.005 123.849 122.820 0.040 0.000 1.883 185 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 185 A C 2.055 179.704 177.584 0.108 0.000 1.186 185 A CA 1.656 53.723 52.037 0.050 0.000 0.624 185 A CB -0.601 18.410 19.000 0.018 0.000 0.822 185 A HN 0.217 nan 8.150 nan 0.000 0.444 186 E N -0.031 120.244 120.200 0.125 0.000 2.058 186 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 186 E C 2.339 179.064 176.600 0.209 0.000 0.997 186 E CA 1.473 57.995 56.400 0.203 0.000 0.801 186 E CB -0.239 29.573 29.700 0.187 0.000 0.746 186 E HN 0.605 nan 8.360 nan 0.000 0.450 187 S N 1.156 116.925 115.700 0.115 0.000 2.387 187 S HA -0.186 4.284 4.470 -0.000 0.000 0.230 187 S C 1.444 176.082 174.600 0.063 0.000 1.035 187 S CA 1.477 59.712 58.200 0.059 0.000 1.014 187 S CB -0.237 62.983 63.200 0.032 0.000 0.836 187 S HN 0.230 nan 8.310 nan 0.000 0.466 188 D N 1.072 121.525 120.400 0.089 0.000 2.162 188 D HA 0.012 4.652 4.640 -0.000 0.000 0.203 188 D C 1.920 178.300 176.300 0.134 0.000 0.967 188 D CA 0.609 54.662 54.000 0.088 0.000 0.840 188 D CB -0.328 40.518 40.800 0.075 0.000 0.972 188 D HN 0.528 nan 8.370 nan 0.000 0.482 189 I N -0.071 120.624 120.570 0.209 0.000 2.439 189 I HA -0.097 4.073 4.170 -0.000 0.000 0.251 189 I C 2.103 178.393 176.117 0.289 0.000 1.139 189 I CA 1.172 62.648 61.300 0.293 0.000 1.438 189 I CB -0.037 38.208 38.000 0.408 0.000 1.085 189 I HN -0.214 nan 8.210 nan 0.000 0.427 190 R N 1.133 121.760 120.500 0.211 0.000 2.096 190 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 190 R C 2.414 178.657 176.300 -0.095 0.000 1.127 190 R CA 1.700 57.689 56.100 -0.184 0.000 0.968 190 R CB -0.501 29.416 30.300 -0.639 0.000 0.861 190 R HN 0.373 nan 8.270 nan 0.000 0.440 191 R N -0.130 120.358 120.500 -0.020 0.000 2.090 191 R HA 0.158 4.498 4.340 -0.000 0.000 0.228 191 R C 1.975 178.290 176.300 0.025 0.000 1.110 191 R CA 1.445 57.539 56.100 -0.009 0.000 0.973 191 R CB -0.503 29.799 30.300 0.002 0.000 0.869 191 R HN 0.336 nan 8.270 nan 0.000 0.440 192 A N -0.466 122.392 122.820 0.063 0.000 1.969 192 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 192 A C 2.316 179.946 177.584 0.077 0.000 1.169 192 A CA 1.483 53.568 52.037 0.080 0.000 0.635 192 A CB -0.893 18.178 19.000 0.118 0.000 0.810 192 A HN 0.525 nan 8.150 nan 0.000 0.445 193 C N -0.044 119.307 119.300 0.085 0.000 2.473 193 C HA -0.088 4.372 4.460 -0.000 0.000 0.279 193 C C 2.369 177.380 174.990 0.035 0.000 1.250 193 C CA 1.005 60.067 59.018 0.073 0.000 1.713 193 C CB -1.076 26.732 27.740 0.113 0.000 2.066 193 C HN 0.657 nan 8.230 nan 0.000 0.474 194 D N 1.055 121.460 120.400 0.008 0.000 2.158 194 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 194 D C 1.987 178.291 176.300 0.007 0.000 0.995 194 D CA 1.211 55.209 54.000 -0.003 0.000 0.846 194 D CB -0.510 40.275 40.800 -0.026 0.000 0.941 194 D HN 0.488 nan 8.370 nan 0.000 0.456 195 L N -0.151 121.081 121.223 0.014 0.000 2.084 195 L HA -0.003 4.337 4.340 -0.000 0.000 0.202 195 L C 2.497 179.381 176.870 0.023 0.000 1.074 195 L CA 0.465 55.316 54.840 0.018 0.000 0.757 195 L CB -0.340 41.732 42.059 0.021 0.000 0.918 195 L HN -0.050 nan 8.230 nan 0.000 0.444 196 L N -0.251 120.992 121.223 0.034 0.000 2.376 196 L HA -0.103 4.237 4.340 -0.000 0.000 0.219 196 L C 1.646 178.532 176.870 0.028 0.000 1.133 196 L CA 0.738 55.598 54.840 0.035 0.000 0.816 196 L CB -0.092 41.996 42.059 0.047 0.000 0.933 196 L HN 0.297 nan 8.230 nan 0.000 0.449 197 L N -2.072 119.166 121.223 0.025 0.000 2.858 197 L HA 0.101 4.441 4.340 -0.000 0.000 0.251 197 L C 2.063 178.944 176.870 0.019 0.000 1.149 197 L CA -0.304 54.549 54.840 0.022 0.000 0.955 197 L CB 0.111 42.184 42.059 0.023 0.000 1.289 197 L HN -0.038 nan 8.230 nan 0.000 0.542 198 V N -0.930 118.992 119.914 0.014 0.000 2.277 198 V HA -0.413 3.707 4.120 -0.000 0.000 0.261 198 V C 1.357 177.456 176.094 0.008 0.000 1.091 198 V CA 2.461 64.766 62.300 0.008 0.000 1.090 198 V CB -0.942 30.883 31.823 0.005 0.000 0.704 198 V HN 0.681 nan 8.190 nan 0.000 0.455 199 N N 0.237 118.944 118.700 0.011 0.000 2.251 199 N HA 0.309 5.049 4.740 -0.000 0.000 0.217 199 N C 0.168 175.690 175.510 0.019 0.000 1.124 199 N CA -0.271 52.785 53.050 0.011 0.000 0.843 199 N CB 0.607 39.099 38.487 0.008 0.000 1.024 199 N HN 0.361 nan 8.380 nan 0.000 0.501 200 L N 0.827 122.065 121.223 0.025 0.000 2.499 200 L HA -0.036 4.304 4.340 -0.000 0.000 0.281 200 L C 1.621 178.524 176.870 0.055 0.000 1.234 200 L CA 0.751 55.612 54.840 0.034 0.000 0.839 200 L CB 0.553 42.634 42.059 0.036 0.000 1.104 200 L HN -0.014 nan 8.230 nan 0.000 0.500 201 S N 1.559 117.294 115.700 0.058 0.000 2.446 201 S HA 0.036 4.505 4.470 -0.000 0.000 0.225 201 S C 0.314 174.996 174.600 0.136 0.000 1.016 201 S CA 0.374 58.615 58.200 0.068 0.000 0.943 201 S CB -0.310 62.915 63.200 0.041 0.000 0.786 201 S HN 0.761 nan 8.310 nan 0.000 0.508 202 H N 0.000 119.068 119.070 -0.003 0.000 2.539 202 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 202 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 202 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 202 H HN 0.000 nan 8.280 nan 0.000 0.496