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 3oov_1_A DATA FIRST_RESID 3 DATA SEQUENCE QISSRIQKSI DVDEVLRLCA EGLHDVLGYE RVNILXADTA RTSLSFVAAV DATA SEQUENCE GTADFNPAGV VLPLDQRGGV ITKCFTDRQV YXIDDVSAYP TDFRLQSPYD DATA SEQUENCE AIRALRSKSF VICPIVVKGE AIGVFAVDNR SSRRSLNDTD VDTIKLFADQ DATA SEQUENCE ASSAIVRINL LKAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.028 176.000 0.046 0.000 1.003 3 Q CA 0.000 55.829 55.803 0.043 0.000 1.022 3 Q CB 0.000 28.760 28.738 0.037 0.000 1.108 4 I N -2.114 118.496 120.570 0.066 0.000 3.059 4 I HA 0.190 4.358 4.170 -0.003 0.000 0.270 4 I C 1.862 178.002 176.117 0.037 0.000 1.238 4 I CA 1.299 62.644 61.300 0.075 0.000 1.478 4 I CB 0.045 38.130 38.000 0.142 0.000 1.097 4 I HN 0.099 nan 8.210 nan 0.000 0.455 5 S N 0.339 116.039 115.700 0.001 0.000 2.387 5 S HA -0.178 4.290 4.470 -0.003 0.000 0.226 5 S C 2.225 176.818 174.600 -0.012 0.000 1.026 5 S CA 1.551 59.730 58.200 -0.036 0.000 0.972 5 S CB -0.616 62.546 63.200 -0.062 0.000 0.814 5 S HN 0.646 nan 8.310 nan 0.000 0.477 6 S N 0.630 116.331 115.700 0.002 0.000 2.368 6 S HA -0.028 4.440 4.470 -0.003 0.000 0.225 6 S C 2.048 176.657 174.600 0.014 0.000 1.030 6 S CA 1.233 59.437 58.200 0.007 0.000 0.999 6 S CB -0.297 62.910 63.200 0.011 0.000 0.844 6 S HN 0.593 nan 8.310 nan 0.000 0.459 7 R N 0.064 120.579 120.500 0.024 0.000 2.153 7 R HA 0.241 4.579 4.340 -0.003 0.000 0.218 7 R C 2.202 178.520 176.300 0.030 0.000 1.072 7 R CA 1.035 57.152 56.100 0.029 0.000 0.990 7 R CB -0.266 30.057 30.300 0.039 0.000 0.889 7 R HN 0.457 nan 8.270 nan 0.000 0.452 8 I N 0.293 120.881 120.570 0.030 0.000 2.113 8 I HA -0.327 3.841 4.170 -0.003 0.000 0.238 8 I C 2.332 178.461 176.117 0.020 0.000 1.070 8 I CA 1.233 62.552 61.300 0.031 0.000 1.332 8 I CB -0.237 37.779 38.000 0.026 0.000 1.044 8 I HN 0.126 nan 8.210 nan 0.000 0.402 9 Q N 1.043 120.849 119.800 0.010 0.000 2.182 9 Q HA -0.268 4.070 4.340 -0.003 0.000 0.213 9 Q C 2.019 178.025 176.000 0.010 0.000 1.000 9 Q CA 1.857 57.663 55.803 0.006 0.000 0.889 9 Q CB -0.129 28.610 28.738 0.001 0.000 0.932 9 Q HN 0.202 nan 8.270 nan 0.000 0.415 10 K N -0.270 120.137 120.400 0.013 0.000 2.432 10 K HA 0.079 4.397 4.320 -0.003 0.000 0.196 10 K C 0.448 177.056 176.600 0.014 0.000 1.038 10 K CA 0.192 56.486 56.287 0.012 0.000 0.986 10 K CB 0.130 32.638 32.500 0.013 0.000 0.782 10 K HN 0.110 nan 8.250 nan 0.000 0.485 11 S N 0.746 116.457 115.700 0.017 0.000 2.585 11 S HA 0.340 4.808 4.470 -0.003 0.000 0.277 11 S C 0.630 175.239 174.600 0.016 0.000 1.241 11 S CA -0.740 57.471 58.200 0.018 0.000 1.041 11 S CB 0.723 63.937 63.200 0.024 0.000 0.987 11 S HN 0.247 nan 8.310 nan 0.000 0.512 12 I N 0.530 121.108 120.570 0.014 0.000 3.817 12 I HA 0.525 4.693 4.170 -0.003 0.000 0.325 12 I C -0.410 175.715 176.117 0.013 0.000 1.550 12 I CA -0.432 60.876 61.300 0.013 0.000 1.100 12 I CB 0.590 38.596 38.000 0.010 0.000 1.216 12 I HN 0.349 nan 8.210 nan 0.000 0.481 13 D N 1.259 121.669 120.400 0.015 0.000 2.454 13 D HA 0.237 4.875 4.640 -0.003 0.000 0.247 13 D C 1.147 177.458 176.300 0.020 0.000 1.129 13 D CA -0.392 53.616 54.000 0.014 0.000 0.877 13 D CB 2.211 43.017 40.800 0.010 0.000 1.082 13 D HN -0.027 nan 8.370 nan 0.000 0.537 14 V N 3.841 123.768 119.914 0.021 0.000 2.250 14 V HA -0.320 3.799 4.120 -0.003 0.000 0.253 14 V C 1.672 177.783 176.094 0.027 0.000 1.065 14 V CA 2.165 64.482 62.300 0.028 0.000 1.039 14 V CB -0.277 31.563 31.823 0.028 0.000 0.647 14 V HN 0.571 nan 8.190 nan 0.000 0.446 15 D N -0.911 119.498 120.400 0.017 0.000 2.144 15 D HA -0.160 4.478 4.640 -0.003 0.000 0.199 15 D C 2.200 178.508 176.300 0.013 0.000 0.984 15 D CA 1.384 55.390 54.000 0.010 0.000 0.834 15 D CB -0.226 40.574 40.800 -0.001 0.000 0.955 15 D HN 0.642 nan 8.370 nan 0.000 0.465 16 E N 0.351 120.560 120.200 0.016 0.000 2.110 16 E HA -0.136 4.212 4.350 -0.003 0.000 0.193 16 E C 1.960 178.583 176.600 0.039 0.000 0.988 16 E CA 0.679 57.092 56.400 0.022 0.000 0.804 16 E CB 0.184 29.895 29.700 0.019 0.000 0.745 16 E HN 0.007 nan 8.360 nan 0.000 0.458 17 V N 1.166 121.107 119.914 0.045 0.000 2.427 17 V HA -0.242 3.877 4.120 -0.003 0.000 0.248 17 V C 2.331 178.480 176.094 0.091 0.000 1.051 17 V CA 1.300 63.640 62.300 0.067 0.000 1.048 17 V CB -0.325 31.536 31.823 0.064 0.000 0.666 17 V HN 0.339 nan 8.190 nan 0.000 0.456 18 L N -0.776 120.486 121.223 0.065 0.000 2.027 18 L HA -0.130 4.208 4.340 -0.003 0.000 0.206 18 L C 2.777 179.668 176.870 0.036 0.000 1.074 18 L CA 1.537 56.403 54.840 0.043 0.000 0.745 18 L CB -0.615 41.439 42.059 -0.010 0.000 0.898 18 L HN 0.205 nan 8.230 nan 0.000 0.433 19 R N 0.112 120.631 120.500 0.030 0.000 2.091 19 R HA -0.166 4.172 4.340 -0.003 0.000 0.238 19 R C 2.296 178.640 176.300 0.073 0.000 1.136 19 R CA 1.319 57.438 56.100 0.031 0.000 0.959 19 R CB -0.480 29.828 30.300 0.013 0.000 0.856 19 R HN 0.316 nan 8.270 nan 0.000 0.437 20 L N -0.281 120.998 121.223 0.094 0.000 2.093 20 L HA -0.214 4.124 4.340 -0.003 0.000 0.208 20 L C 2.643 179.641 176.870 0.212 0.000 1.085 20 L CA 0.889 55.807 54.840 0.130 0.000 0.755 20 L CB -0.396 41.730 42.059 0.111 0.000 0.904 20 L HN 0.318 nan 8.230 nan 0.000 0.435 21 C N -0.340 119.115 119.300 0.258 0.000 2.413 21 C HA -0.201 4.257 4.460 -0.003 0.000 0.276 21 C C 3.110 178.317 174.990 0.362 0.000 1.248 21 C CA 0.947 60.239 59.018 0.457 0.000 1.742 21 C CB -1.023 27.050 27.740 0.554 0.000 2.017 21 C HN 0.630 nan 8.230 nan 0.000 0.481 22 A N 0.191 123.130 122.820 0.197 0.000 1.897 22 A HA -0.135 4.184 4.320 -0.003 0.000 0.215 22 A C 1.967 179.634 177.584 0.138 0.000 1.181 22 A CA 1.395 53.504 52.037 0.121 0.000 0.620 22 A CB -0.568 18.451 19.000 0.031 0.000 0.821 22 A HN 0.678 nan 8.150 nan 0.000 0.443 23 E N -0.462 119.822 120.200 0.140 0.000 2.065 23 E HA -0.213 4.135 4.350 -0.003 0.000 0.201 23 E C 2.097 178.805 176.600 0.180 0.000 1.016 23 E CA 1.180 57.676 56.400 0.160 0.000 0.818 23 E CB -0.445 29.333 29.700 0.129 0.000 0.749 23 E HN 0.604 nan 8.360 nan 0.000 0.453 24 G N 0.908 109.835 108.800 0.211 0.000 2.418 24 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.217 24 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.217 24 G C 1.578 176.522 174.900 0.073 0.000 1.158 24 G CA 0.471 45.717 45.100 0.243 0.000 0.771 24 G HN 0.086 nan 8.290 nan 0.000 0.545 25 L N -0.547 120.593 121.223 -0.139 0.000 2.083 25 L HA -0.066 4.272 4.340 -0.003 0.000 0.209 25 L C 2.599 179.536 176.870 0.111 0.000 1.083 25 L CA 1.589 56.294 54.840 -0.225 0.000 0.752 25 L CB -0.313 41.588 42.059 -0.263 0.000 0.899 25 L HN 0.386 nan 8.230 nan 0.000 0.433 26 H N -0.364 118.736 119.070 0.050 0.000 2.273 26 H HA -0.112 4.441 4.556 -0.004 0.000 0.311 26 H C 1.893 177.243 175.328 0.037 0.000 1.057 26 H CA 1.648 57.738 56.048 0.070 0.000 1.360 26 H CB 0.038 29.841 29.762 0.069 0.000 1.414 26 H HN 0.093 nan 8.280 nan 0.000 0.516 27 D N -0.327 120.080 120.400 0.010 0.000 2.144 27 D HA -0.112 4.526 4.640 -0.003 0.000 0.199 27 D C 2.258 178.530 176.300 -0.047 0.000 0.984 27 D CA 1.382 55.353 54.000 -0.049 0.000 0.834 27 D CB -0.015 40.830 40.800 0.075 0.000 0.955 27 D HN 0.283 nan 8.370 nan 0.000 0.465 28 V N 0.186 120.105 119.914 0.008 0.000 2.492 28 V HA -0.047 4.071 4.120 -0.003 0.000 0.241 28 V C 1.780 177.867 176.094 -0.013 0.000 1.041 28 V CA 0.632 62.946 62.300 0.023 0.000 1.057 28 V CB 0.230 32.109 31.823 0.094 0.000 0.711 28 V HN 0.104 nan 8.190 nan 0.000 0.468 29 L N 0.565 121.774 121.223 -0.022 0.000 2.607 29 L HA 0.429 4.767 4.340 -0.003 0.000 0.228 29 L C 1.805 178.514 176.870 -0.269 0.000 1.123 29 L CA 1.227 56.019 54.840 -0.081 0.000 0.890 29 L CB -0.724 41.353 42.059 0.031 0.000 1.103 29 L HN 0.527 nan 8.230 nan 0.000 0.468 30 G N -1.385 107.273 108.800 -0.236 0.000 2.162 30 G HA2 -0.359 3.599 3.960 -0.003 0.000 0.260 30 G HA3 -0.359 3.599 3.960 -0.003 0.000 0.260 30 G C 0.129 174.823 174.900 -0.344 0.000 0.976 30 G CA 0.016 44.934 45.100 -0.304 0.000 0.655 30 G HN 0.285 nan 8.290 nan 0.000 0.533 31 Y N 0.654 120.936 120.300 -0.029 0.000 2.511 31 Y HA 0.319 4.867 4.550 -0.004 0.000 0.332 31 Y C 1.606 177.596 175.900 0.151 0.000 1.177 31 Y CA 0.613 58.741 58.100 0.046 0.000 1.422 31 Y CB 0.712 39.200 38.460 0.047 0.000 1.271 31 Y HN 0.303 nan 8.280 nan 0.000 0.550 32 E N 2.576 122.947 120.200 0.286 0.000 2.076 32 E HA -0.045 4.303 4.350 -0.003 0.000 0.190 32 E C -0.086 176.700 176.600 0.309 0.000 0.979 32 E CA 0.718 57.289 56.400 0.285 0.000 0.807 32 E CB 0.390 30.193 29.700 0.172 0.000 0.761 32 E HN 0.495 nan 8.360 nan 0.000 0.454 33 R N 0.490 121.127 120.500 0.228 0.000 2.476 33 R HA 0.418 4.756 4.340 -0.003 0.000 0.305 33 R C -1.222 175.164 176.300 0.144 0.000 0.965 33 R CA -0.590 55.593 56.100 0.139 0.000 0.867 33 R CB 2.139 32.505 30.300 0.110 0.000 1.176 33 R HN -0.107 nan 8.270 nan 0.000 0.447 34 V N 4.011 123.987 119.914 0.104 0.000 2.447 34 V HA 0.328 4.446 4.120 -0.003 0.000 0.292 34 V C -0.614 175.522 176.094 0.071 0.000 1.021 34 V CA -0.940 61.417 62.300 0.097 0.000 0.850 34 V CB 1.796 33.685 31.823 0.111 0.000 1.005 34 V HN 0.622 nan 8.190 nan 0.000 0.426 35 N N 5.468 124.203 118.700 0.057 0.000 2.342 35 N HA 0.682 5.420 4.740 -0.003 0.000 0.293 35 N C -1.024 174.403 175.510 -0.138 0.000 1.026 35 N CA -0.331 52.773 53.050 0.090 0.000 0.857 35 N CB 2.911 41.463 38.487 0.109 0.000 1.256 35 N HN 0.523 nan 8.380 nan 0.000 0.484 36 I N 2.710 123.198 120.570 -0.138 0.000 2.447 36 I HA 0.397 4.565 4.170 -0.003 0.000 0.287 36 I C -0.632 175.366 176.117 -0.199 0.000 1.023 36 I CA -0.589 60.514 61.300 -0.327 0.000 1.083 36 I CB 1.428 39.123 38.000 -0.508 0.000 1.245 36 I HN 0.155 nan 8.210 nan 0.000 0.434 40 D N 0.636 121.010 120.400 -0.043 0.000 2.380 40 D HA 0.270 4.909 4.640 -0.003 0.000 0.254 40 D C 1.122 177.430 176.300 0.012 0.000 1.288 40 D CA 0.586 54.577 54.000 -0.015 0.000 1.008 40 D CB 0.053 40.837 40.800 -0.027 0.000 1.099 40 D HN 0.384 nan 8.370 nan 0.000 0.537 41 T N -1.592 112.970 114.554 0.014 0.000 2.867 41 T HA -0.049 4.299 4.350 -0.003 0.000 0.268 41 T C 1.694 176.412 174.700 0.029 0.000 1.057 41 T CA 1.559 63.674 62.100 0.025 0.000 1.136 41 T CB -0.578 68.301 68.868 0.018 0.000 0.874 41 T HN 0.518 nan 8.240 nan 0.000 0.466 42 A N 0.622 123.452 122.820 0.018 0.000 2.169 42 A HA 0.232 4.550 4.320 -0.003 0.000 0.212 42 A C 1.142 178.745 177.584 0.032 0.000 1.153 42 A CA 0.464 52.513 52.037 0.020 0.000 0.756 42 A CB -0.255 18.748 19.000 0.006 0.000 0.813 42 A HN 0.653 nan 8.150 nan 0.000 0.471 43 R N -1.218 119.301 120.500 0.030 0.000 3.641 43 R HA -0.156 4.182 4.340 -0.003 0.000 0.286 43 R C 0.588 176.870 176.300 -0.030 0.000 1.153 43 R CA 1.081 57.206 56.100 0.041 0.000 0.775 43 R CB -2.917 27.504 30.300 0.202 0.000 1.215 43 R HN 0.734 nan 8.270 nan 0.000 0.474 44 T N -4.855 109.666 114.554 -0.055 0.000 3.040 44 T HA 0.315 4.663 4.350 -0.003 0.000 0.266 44 T C 0.442 175.083 174.700 -0.099 0.000 1.005 44 T CA -0.087 61.973 62.100 -0.067 0.000 0.906 44 T CB 0.838 69.689 68.868 -0.029 0.000 1.082 44 T HN 0.099 nan 8.240 nan 0.000 0.531 45 S N 0.335 115.960 115.700 -0.126 0.000 2.627 45 S HA 0.742 5.210 4.470 -0.003 0.000 0.283 45 S C -1.360 173.128 174.600 -0.186 0.000 1.127 45 S CA -0.885 57.233 58.200 -0.137 0.000 0.863 45 S CB 1.739 64.883 63.200 -0.094 0.000 1.121 45 S HN 0.303 nan 8.310 nan 0.000 0.479 46 L N 2.291 123.404 121.223 -0.182 0.000 2.333 46 L HA 0.577 4.915 4.340 -0.003 0.000 0.280 46 L C 0.038 176.833 176.870 -0.125 0.000 1.004 46 L CA -0.529 54.205 54.840 -0.178 0.000 0.820 46 L CB 1.934 43.873 42.059 -0.199 0.000 1.247 46 L HN 0.767 nan 8.230 nan 0.000 0.416 47 S N 2.574 118.228 115.700 -0.077 0.000 2.541 47 S HA 0.468 4.936 4.470 -0.003 0.000 0.283 47 S C -0.665 173.954 174.600 0.032 0.000 1.196 47 S CA -0.591 57.595 58.200 -0.024 0.000 1.062 47 S CB 1.110 64.301 63.200 -0.015 0.000 1.009 47 S HN 0.455 nan 8.310 nan 0.000 0.502 48 F N 3.537 123.441 119.950 -0.077 0.000 2.413 48 F HA 0.346 4.872 4.527 -0.001 0.000 0.359 48 F C 0.799 176.551 175.800 -0.079 0.000 1.122 48 F CA -0.625 57.341 58.000 -0.058 0.000 1.160 48 F CB 0.698 39.690 39.000 -0.013 0.000 1.146 48 F HN 0.504 nan 8.300 nan 0.000 0.514 49 V N 5.088 125.159 119.914 0.261 0.000 2.672 49 V HA 0.273 4.391 4.120 -0.003 0.000 0.242 49 V C 0.646 176.775 176.094 0.057 0.000 1.059 49 V CA 0.791 63.145 62.300 0.089 0.000 1.081 49 V CB 0.215 32.053 31.823 0.025 0.000 0.752 49 V HN 0.716 nan 8.190 nan 0.000 0.472 50 A N -0.301 122.592 122.820 0.122 0.000 2.449 50 A HA 0.889 5.208 4.320 -0.003 0.000 0.302 50 A C -0.777 176.911 177.584 0.173 0.000 1.048 50 A CA 0.073 52.143 52.037 0.055 0.000 0.708 50 A CB 1.726 20.720 19.000 -0.011 0.000 1.274 50 A HN 0.637 nan 8.150 nan 0.000 0.410 51 A N 1.894 124.750 122.820 0.059 0.000 2.499 51 A HA 0.629 4.947 4.320 -0.003 0.000 0.280 51 A C -1.104 176.488 177.584 0.012 0.000 1.135 51 A CA -0.304 51.807 52.037 0.123 0.000 0.744 51 A CB 0.834 19.907 19.000 0.121 0.000 1.213 51 A HN 1.195 nan 8.150 nan 0.000 0.434 52 V N 1.583 121.481 119.914 -0.027 0.000 2.581 52 V HA 0.772 4.890 4.120 -0.003 0.000 0.303 52 V C 1.282 177.214 176.094 -0.271 0.000 1.041 52 V CA 0.831 63.022 62.300 -0.182 0.000 0.907 52 V CB 1.419 33.126 31.823 -0.194 0.000 0.994 52 V HN 2.056 nan 8.190 nan 0.000 0.442 53 G N 3.682 112.251 108.800 -0.385 0.000 2.195 53 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.246 53 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.246 53 G C 0.359 175.231 174.900 -0.046 0.000 0.984 53 G CA 0.179 45.131 45.100 -0.247 0.000 0.633 53 G HN 0.720 nan 8.290 nan 0.000 0.525 54 T N 1.889 116.431 114.554 -0.019 0.000 2.753 54 T HA 0.693 5.041 4.350 -0.003 0.000 0.297 54 T C 0.582 175.306 174.700 0.040 0.000 0.981 54 T CA 0.516 62.621 62.100 0.008 0.000 0.956 54 T CB 1.412 70.264 68.868 -0.027 0.000 0.936 54 T HN 1.206 nan 8.240 nan 0.000 0.463 55 A N 3.099 125.934 122.820 0.025 0.000 2.386 55 A HA 0.492 4.810 4.320 -0.003 0.000 0.248 55 A C 0.531 178.148 177.584 0.055 0.000 1.082 55 A CA -0.417 51.639 52.037 0.033 0.000 0.789 55 A CB -0.069 18.944 19.000 0.022 0.000 1.025 55 A HN 0.876 nan 8.150 nan 0.000 0.490 56 D N -1.635 118.795 120.400 0.050 0.000 2.775 56 D HA -0.168 4.470 4.640 -0.003 0.000 0.235 56 D C -0.761 175.616 176.300 0.128 0.000 1.120 56 D CA 1.994 56.026 54.000 0.053 0.000 0.708 56 D CB -1.531 39.290 40.800 0.035 0.000 1.084 56 D HN 0.599 nan 8.370 nan 0.000 0.434 57 F N 0.949 120.841 119.950 -0.097 0.000 2.605 57 F HA 0.417 4.943 4.527 -0.001 0.000 0.320 57 F C -1.528 174.171 175.800 -0.169 0.000 1.159 57 F CA -1.012 56.903 58.000 -0.142 0.000 0.999 57 F CB 1.437 40.335 39.000 -0.169 0.000 1.258 57 F HN -0.197 nan 8.300 nan 0.000 0.464 58 N N 7.517 125.765 118.700 -0.753 0.000 2.399 58 N HA 0.475 5.213 4.740 -0.003 0.000 0.280 58 N C -2.184 172.574 175.510 -1.253 0.000 1.008 58 N CA -2.311 50.278 53.050 -0.769 0.000 0.894 58 N CB 2.599 40.852 38.487 -0.391 0.000 1.273 58 N HN 0.376 nan 8.380 nan 0.000 0.486 59 P HA 0.037 nan 4.420 nan 0.000 0.233 59 P C -0.004 177.008 177.300 -0.481 0.000 1.167 59 P CA 0.149 62.549 63.100 -1.166 0.000 0.770 59 P CB 0.094 31.190 31.700 -1.006 0.000 0.837 60 A N 0.672 123.274 122.820 -0.363 0.000 2.573 60 A HA 0.345 4.663 4.320 -0.003 0.000 0.250 60 A C 1.587 179.082 177.584 -0.149 0.000 1.049 60 A CA 0.884 52.804 52.037 -0.195 0.000 0.767 60 A CB -1.300 17.602 19.000 -0.163 0.000 0.965 60 A HN 0.407 nan 8.150 nan 0.000 0.514 61 G N 1.294 110.041 108.800 -0.089 0.000 2.195 61 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.246 61 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.246 61 G C 0.272 175.147 174.900 -0.041 0.000 0.984 61 G CA 0.068 45.131 45.100 -0.062 0.000 0.633 61 G HN 1.444 nan 8.290 nan 0.000 0.525 62 V N 1.272 121.168 119.914 -0.029 0.000 2.488 62 V HA 0.558 4.676 4.120 -0.003 0.000 0.277 62 V C 0.497 176.610 176.094 0.032 0.000 1.046 62 V CA -0.147 62.170 62.300 0.029 0.000 0.986 62 V CB 1.538 33.440 31.823 0.132 0.000 0.989 62 V HN 0.400 nan 8.190 nan 0.000 0.475 63 V N 6.560 126.459 119.914 -0.024 0.000 2.760 63 V HA 0.573 4.691 4.120 -0.003 0.000 0.309 63 V C -0.539 175.469 176.094 -0.142 0.000 1.077 63 V CA -0.585 61.674 62.300 -0.069 0.000 0.910 63 V CB 2.043 33.831 31.823 -0.058 0.000 1.008 63 V HN 0.645 nan 8.190 nan 0.000 0.424 64 L N 5.561 126.651 121.223 -0.221 0.000 2.408 64 L HA 0.596 4.934 4.340 -0.003 0.000 0.268 64 L C -2.561 174.169 176.870 -0.234 0.000 0.986 64 L CA -1.831 52.763 54.840 -0.410 0.000 0.820 64 L CB 3.197 44.733 42.059 -0.872 0.000 1.303 64 L HN 0.416 nan 8.230 nan 0.000 0.411 65 P HA 0.064 nan 4.420 nan 0.000 0.271 65 P C -0.574 176.788 177.300 0.103 0.000 1.216 65 P CA -0.057 63.049 63.100 0.010 0.000 0.771 65 P CB 0.898 32.627 31.700 0.047 0.000 0.864 66 L N 3.654 124.869 121.223 -0.014 0.000 2.466 66 L HA 0.165 4.503 4.340 -0.003 0.000 0.248 66 L C 0.578 177.425 176.870 -0.039 0.000 1.240 66 L CA 0.135 54.935 54.840 -0.066 0.000 1.180 66 L CB -0.551 41.375 42.059 -0.222 0.000 1.413 66 L HN 0.515 nan 8.230 nan 0.000 0.406 67 D N -1.572 118.821 120.400 -0.013 0.000 3.225 67 D HA 0.059 4.697 4.640 -0.003 0.000 0.294 67 D C 0.727 176.992 176.300 -0.059 0.000 1.306 67 D CA -0.571 53.416 54.000 -0.022 0.000 1.019 67 D CB 0.206 41.006 40.800 -0.001 0.000 1.344 67 D HN -0.006 nan 8.370 nan 0.000 0.615 68 Q N 0.113 119.885 119.800 -0.047 0.000 2.297 68 Q HA -0.024 4.314 4.340 -0.003 0.000 0.204 68 Q C 1.514 177.452 176.000 -0.103 0.000 0.962 68 Q CA 0.969 56.730 55.803 -0.071 0.000 0.879 68 Q CB -0.305 28.413 28.738 -0.033 0.000 0.947 68 Q HN 0.479 nan 8.270 nan 0.000 0.462 69 R N 0.455 120.917 120.500 -0.063 0.000 2.193 69 R HA -0.027 4.311 4.340 -0.003 0.000 0.229 69 R C 1.967 178.088 176.300 -0.299 0.000 1.110 69 R CA 1.119 57.191 56.100 -0.047 0.000 0.988 69 R CB -0.271 30.090 30.300 0.101 0.000 0.871 69 R HN 0.473 nan 8.270 nan 0.000 0.458 70 G N -0.439 108.021 108.800 -0.566 0.000 3.141 70 G HA2 0.192 4.150 3.960 -0.003 0.000 0.218 70 G HA3 0.192 4.150 3.960 -0.003 0.000 0.218 70 G C 0.935 175.383 174.900 -0.754 0.000 1.170 70 G CA 0.255 44.523 45.100 -1.387 0.000 0.769 70 G HN 0.419 nan 8.290 nan 0.000 0.546 71 G N 0.192 108.732 108.800 -0.433 0.000 2.700 71 G HA2 -0.433 3.526 3.960 -0.003 0.000 0.350 71 G HA3 -0.433 3.526 3.960 -0.003 0.000 0.350 71 G C 1.482 176.128 174.900 -0.423 0.000 1.250 71 G CA 1.588 46.500 45.100 -0.313 0.000 0.978 71 G HN 0.917 nan 8.290 nan 0.000 0.551 72 V N 1.259 120.891 119.914 -0.470 0.000 3.129 72 V HA 0.167 4.285 4.120 -0.003 0.000 0.259 72 V C 2.707 178.482 176.094 -0.533 0.000 1.116 72 V CA 2.092 63.976 62.300 -0.693 0.000 1.127 72 V CB -0.313 31.133 31.823 -0.629 0.000 0.742 72 V HN 0.536 nan 8.190 nan 0.000 0.474 73 I N 0.126 120.443 120.570 -0.421 0.000 2.202 73 I HA -0.208 3.960 4.170 -0.003 0.000 0.242 73 I C 2.504 178.497 176.117 -0.206 0.000 1.091 73 I CA 2.098 63.221 61.300 -0.294 0.000 1.368 73 I CB -0.664 37.154 38.000 -0.303 0.000 1.058 73 I HN 0.269 nan 8.210 nan 0.000 0.410 74 T N 0.588 114.979 114.554 -0.271 0.000 2.720 74 T HA -0.209 4.139 4.350 -0.003 0.000 0.268 74 T C 1.895 176.543 174.700 -0.086 0.000 1.037 74 T CA 1.438 63.450 62.100 -0.146 0.000 1.144 74 T CB -0.166 68.591 68.868 -0.186 0.000 0.864 74 T HN 0.273 nan 8.240 nan 0.000 0.444 75 K N 0.273 120.517 120.400 -0.260 0.000 2.057 75 K HA -0.040 4.278 4.320 -0.003 0.000 0.206 75 K C 2.658 179.204 176.600 -0.091 0.000 1.050 75 K CA 1.041 57.169 56.287 -0.264 0.000 0.935 75 K CB -0.603 31.530 32.500 -0.613 0.000 0.715 75 K HN 0.345 nan 8.250 nan 0.000 0.439 76 C N 0.594 119.811 119.300 -0.138 0.000 2.398 76 C HA -0.191 4.267 4.460 -0.003 0.000 0.276 76 C C 2.357 177.438 174.990 0.152 0.000 1.222 76 C CA 0.866 59.989 59.018 0.174 0.000 1.746 76 C CB -0.990 26.837 27.740 0.144 0.000 2.039 76 C HN 0.518 nan 8.230 nan 0.000 0.470 77 F N 1.671 121.613 119.950 -0.013 0.000 2.102 77 F HA -0.081 4.444 4.527 -0.003 0.000 0.298 77 F C 2.472 178.277 175.800 0.007 0.000 1.105 77 F CA 2.497 60.496 58.000 -0.002 0.000 1.239 77 F CB -0.774 38.213 39.000 -0.022 0.000 0.991 77 F HN 0.205 nan 8.300 nan 0.000 0.474 78 T N -0.320 114.339 114.554 0.175 0.000 2.746 78 T HA -0.168 4.180 4.350 -0.003 0.000 0.267 78 T C 1.170 175.869 174.700 -0.002 0.000 1.039 78 T CA 1.730 63.877 62.100 0.079 0.000 1.142 78 T CB -0.319 68.614 68.868 0.108 0.000 0.866 78 T HN 0.232 nan 8.240 nan 0.000 0.444 79 D N 0.259 120.684 120.400 0.041 0.000 2.350 79 D HA 0.145 4.783 4.640 -0.003 0.000 0.213 79 D C 0.589 176.889 176.300 0.000 0.000 1.031 79 D CA -0.009 54.017 54.000 0.043 0.000 0.861 79 D CB -0.064 40.812 40.800 0.126 0.000 0.926 79 D HN 0.279 nan 8.370 nan 0.000 0.520 80 R N -0.087 120.394 120.500 -0.032 0.000 3.416 80 R HA -0.222 4.116 4.340 -0.003 0.000 0.263 80 R C -0.249 176.035 176.300 -0.026 0.000 1.053 80 R CA 0.440 56.506 56.100 -0.056 0.000 0.705 80 R CB -1.770 28.476 30.300 -0.091 0.000 1.124 80 R HN 0.134 nan 8.270 nan 0.000 0.444 81 Q N -0.142 119.665 119.800 0.011 0.000 2.337 81 Q HA 0.414 4.752 4.340 -0.003 0.000 0.266 81 Q C -0.570 175.398 176.000 -0.053 0.000 1.023 81 Q CA -0.674 55.082 55.803 -0.078 0.000 0.829 81 Q CB 2.128 30.744 28.738 -0.205 0.000 1.306 81 Q HN 0.141 nan 8.270 nan 0.000 0.449 82 V N 5.012 124.870 119.914 -0.092 0.000 2.493 82 V HA 0.029 4.147 4.120 -0.003 0.000 0.292 82 V C -0.326 175.674 176.094 -0.158 0.000 1.016 82 V CA 0.536 62.806 62.300 -0.049 0.000 1.097 82 V CB -0.598 31.194 31.823 -0.052 0.000 0.947 82 V HN 0.666 nan 8.190 nan 0.000 0.479 86 D N 2.390 122.745 120.400 -0.074 0.000 2.194 86 D HA -0.015 4.623 4.640 -0.003 0.000 0.204 86 D C 0.353 176.643 176.300 -0.018 0.000 0.964 86 D CA 1.112 55.097 54.000 -0.024 0.000 0.846 86 D CB 0.674 41.498 40.800 0.041 0.000 0.962 86 D HN 0.404 nan 8.370 nan 0.000 0.490 87 D N -0.543 119.887 120.400 0.050 0.000 2.764 87 D HA 0.026 4.664 4.640 -0.003 0.000 0.227 87 D C 0.495 176.874 176.300 0.132 0.000 1.347 87 D CA -0.582 53.449 54.000 0.052 0.000 0.953 87 D CB 2.234 43.064 40.800 0.049 0.000 1.476 87 D HN -0.130 nan 8.370 nan 0.000 0.585 88 V N 3.628 123.594 119.914 0.088 0.000 2.568 88 V HA -0.209 3.909 4.120 -0.003 0.000 0.253 88 V C 2.046 178.253 176.094 0.189 0.000 1.072 88 V CA 2.867 65.275 62.300 0.180 0.000 1.084 88 V CB -0.197 31.775 31.823 0.249 0.000 0.676 88 V HN 0.666 nan 8.190 nan 0.000 0.469 89 S N -0.124 115.641 115.700 0.110 0.000 2.561 89 S HA 0.130 4.598 4.470 -0.003 0.000 0.225 89 S C 1.715 176.309 174.600 -0.010 0.000 0.977 89 S CA 0.760 58.992 58.200 0.052 0.000 0.926 89 S CB -0.078 63.142 63.200 0.033 0.000 0.769 89 S HN 0.690 nan 8.310 nan 0.000 0.533 90 A N -0.295 122.501 122.820 -0.039 0.000 2.251 90 A HA 0.443 4.761 4.320 -0.003 0.000 0.209 90 A C 0.046 177.331 177.584 -0.499 0.000 1.187 90 A CA -0.198 51.696 52.037 -0.238 0.000 0.823 90 A CB -0.259 18.565 19.000 -0.293 0.000 0.846 90 A HN 0.543 nan 8.150 nan 0.000 0.486 91 Y N -0.446 119.723 120.300 -0.218 0.000 2.567 91 Y HA 0.490 5.038 4.550 -0.003 0.000 0.333 91 Y C -2.099 173.548 175.900 -0.421 0.000 1.106 91 Y CA -2.682 55.139 58.100 -0.466 0.000 1.157 91 Y CB 0.540 38.531 38.460 -0.780 0.000 1.277 91 Y HN -0.010 nan 8.280 nan 0.000 0.490 92 P HA 0.012 nan 4.420 nan 0.000 0.268 92 P C 0.572 177.858 177.300 -0.024 0.000 1.208 92 P CA 0.292 63.293 63.100 -0.164 0.000 0.777 92 P CB 0.553 32.193 31.700 -0.100 0.000 0.875 93 T N 0.421 114.995 114.554 0.033 0.000 2.699 93 T HA -0.204 4.144 4.350 -0.003 0.000 0.268 93 T C 1.093 175.868 174.700 0.124 0.000 1.036 93 T CA 2.080 64.222 62.100 0.070 0.000 1.147 93 T CB -0.903 67.990 68.868 0.043 0.000 0.862 93 T HN 0.683 nan 8.240 nan 0.000 0.446 94 D N 0.483 120.978 120.400 0.159 0.000 2.392 94 D HA -0.084 4.554 4.640 -0.003 0.000 0.228 94 D C 1.326 177.766 176.300 0.234 0.000 1.003 94 D CA 0.441 54.538 54.000 0.161 0.000 0.917 94 D CB -0.683 40.187 40.800 0.116 0.000 0.890 94 D HN 0.308 nan 8.370 nan 0.000 0.532 95 F N 1.039 120.984 119.950 -0.007 0.000 2.367 95 F HA 0.134 4.659 4.527 -0.003 0.000 0.298 95 F C 1.313 177.097 175.800 -0.026 0.000 1.094 95 F CA 0.080 58.063 58.000 -0.028 0.000 1.409 95 F CB -0.303 38.714 39.000 0.028 0.000 1.064 95 F HN -0.168 nan 8.300 nan 0.000 0.528 96 R N 1.506 122.113 120.500 0.179 0.000 2.590 96 R HA 0.129 4.467 4.340 -0.003 0.000 0.274 96 R C -0.043 176.250 176.300 -0.013 0.000 1.061 96 R CA -0.206 55.953 56.100 0.098 0.000 1.081 96 R CB 0.058 30.407 30.300 0.082 0.000 0.984 96 R HN 0.165 nan 8.270 nan 0.000 0.448 97 L N 3.074 124.268 121.223 -0.048 0.000 2.453 97 L HA 0.052 4.390 4.340 -0.003 0.000 0.272 97 L C 0.996 177.850 176.870 -0.027 0.000 1.182 97 L CA 0.418 55.193 54.840 -0.108 0.000 0.858 97 L CB 0.094 42.098 42.059 -0.091 0.000 1.120 97 L HN 0.367 nan 8.230 nan 0.000 0.474 98 Q N 1.015 120.804 119.800 -0.018 0.000 2.333 98 Q HA 0.311 4.649 4.340 -0.003 0.000 0.266 98 Q C -0.361 175.691 176.000 0.087 0.000 1.053 98 Q CA -0.811 55.011 55.803 0.032 0.000 0.890 98 Q CB 1.849 30.599 28.738 0.020 0.000 1.337 98 Q HN 0.609 nan 8.270 nan 0.000 0.474 99 S N 1.506 117.246 115.700 0.067 0.000 2.546 99 S HA 0.029 4.497 4.470 -0.003 0.000 0.290 99 S C -1.649 173.008 174.600 0.094 0.000 1.290 99 S CA -0.906 57.335 58.200 0.068 0.000 1.069 99 S CB 0.356 63.578 63.200 0.037 0.000 0.846 99 S HN 0.414 nan 8.310 nan 0.000 0.495 100 P HA 0.085 nan 4.420 nan 0.000 0.257 100 P C 0.516 177.832 177.300 0.027 0.000 1.241 100 P CA 0.319 63.430 63.100 0.018 0.000 0.816 100 P CB 0.001 31.672 31.700 -0.050 0.000 1.150 101 Y N 2.497 122.778 120.300 -0.032 0.000 2.256 101 Y HA -0.185 4.364 4.550 -0.003 0.000 0.288 101 Y C 2.108 177.981 175.900 -0.044 0.000 1.155 101 Y CA 1.636 59.709 58.100 -0.046 0.000 1.203 101 Y CB -0.729 37.679 38.460 -0.085 0.000 0.980 101 Y HN 0.097 nan 8.280 nan 0.000 0.530 102 D N -0.632 119.838 120.400 0.116 0.000 2.340 102 D HA 0.033 4.671 4.640 -0.003 0.000 0.220 102 D C 1.487 177.800 176.300 0.021 0.000 1.039 102 D CA 0.747 54.779 54.000 0.052 0.000 0.866 102 D CB -0.268 40.558 40.800 0.043 0.000 0.913 102 D HN 0.229 nan 8.370 nan 0.000 0.523 103 A N 0.398 123.228 122.820 0.016 0.000 2.218 103 A HA 0.231 4.549 4.320 -0.003 0.000 0.209 103 A C 1.007 178.569 177.584 -0.036 0.000 1.168 103 A CA -0.132 51.901 52.037 -0.006 0.000 0.804 103 A CB -0.175 18.824 19.000 -0.002 0.000 0.834 103 A HN 0.292 nan 8.150 nan 0.000 0.482 104 I N -0.219 120.324 120.570 -0.045 0.000 2.312 104 I HA 0.251 4.419 4.170 -0.003 0.000 0.290 104 I C 0.969 176.982 176.117 -0.173 0.000 1.008 104 I CA -0.448 60.772 61.300 -0.133 0.000 1.226 104 I CB 1.193 39.154 38.000 -0.066 0.000 1.371 104 I HN 0.224 nan 8.210 nan 0.000 0.468 105 R N 3.837 124.184 120.500 -0.255 0.000 2.127 105 R HA -0.154 4.184 4.340 -0.003 0.000 0.238 105 R C 2.128 178.311 176.300 -0.194 0.000 1.134 105 R CA 1.715 57.698 56.100 -0.195 0.000 0.975 105 R CB -0.016 30.170 30.300 -0.190 0.000 0.865 105 R HN 0.836 nan 8.270 nan 0.000 0.447 106 A N 0.597 123.216 122.820 -0.335 0.000 2.015 106 A HA -0.058 4.260 4.320 -0.003 0.000 0.219 106 A C 1.833 179.402 177.584 -0.024 0.000 1.163 106 A CA 0.986 52.911 52.037 -0.186 0.000 0.646 106 A CB -0.128 18.714 19.000 -0.263 0.000 0.806 106 A HN 0.201 nan 8.150 nan 0.000 0.448 107 L N -1.712 119.492 121.223 -0.032 0.000 2.640 107 L HA 0.186 4.524 4.340 -0.003 0.000 0.230 107 L C 1.700 178.529 176.870 -0.067 0.000 1.123 107 L CA -0.018 54.797 54.840 -0.043 0.000 0.900 107 L CB -0.028 42.031 42.059 0.001 0.000 1.146 107 L HN 0.251 nan 8.230 nan 0.000 0.484 108 R N -0.207 120.271 120.500 -0.037 0.000 2.363 108 R HA 0.104 4.442 4.340 -0.003 0.000 0.236 108 R C 0.825 177.152 176.300 0.044 0.000 0.966 108 R CA -0.178 55.919 56.100 -0.005 0.000 1.100 108 R CB 0.307 30.603 30.300 -0.006 0.000 1.125 108 R HN 0.043 nan 8.270 nan 0.000 0.514 109 S N 0.446 116.187 115.700 0.069 0.000 2.560 109 S HA 0.027 4.495 4.470 -0.003 0.000 0.284 109 S C 0.915 175.682 174.600 0.279 0.000 1.327 109 S CA -0.105 58.195 58.200 0.168 0.000 1.055 109 S CB 0.747 64.079 63.200 0.221 0.000 0.868 109 S HN 0.037 nan 8.310 nan 0.000 0.506 110 K N 1.640 122.176 120.400 0.227 0.000 2.426 110 K HA 0.163 4.481 4.320 -0.003 0.000 0.193 110 K C 0.144 176.838 176.600 0.157 0.000 1.028 110 K CA 0.112 56.533 56.287 0.225 0.000 1.047 110 K CB 0.366 32.942 32.500 0.126 0.000 0.821 110 K HN 0.541 nan 8.250 nan 0.000 0.513 111 S N 0.141 115.942 115.700 0.167 0.000 2.571 111 S HA 0.771 5.239 4.470 -0.003 0.000 0.284 111 S C -0.617 174.027 174.600 0.073 0.000 1.128 111 S CA -0.953 57.219 58.200 -0.046 0.000 0.970 111 S CB 0.691 63.898 63.200 0.012 0.000 1.039 111 S HN 0.118 nan 8.310 nan 0.000 0.485 112 F N -0.597 119.382 119.950 0.047 0.000 2.842 112 F HA 0.751 5.276 4.527 -0.003 0.000 0.319 112 F C -2.065 173.754 175.800 0.031 0.000 1.159 112 F CA -1.336 56.687 58.000 0.039 0.000 0.902 112 F CB 0.551 39.567 39.000 0.027 0.000 1.311 112 F HN 0.419 nan 8.300 nan 0.000 0.453 113 V N 3.218 123.311 119.914 0.299 0.000 2.495 113 V HA 0.588 4.706 4.120 -0.003 0.000 0.298 113 V C -0.544 175.713 176.094 0.273 0.000 1.031 113 V CA -0.663 61.773 62.300 0.227 0.000 0.871 113 V CB 1.704 33.579 31.823 0.087 0.000 0.988 113 V HN 0.586 nan 8.190 nan 0.000 0.432 114 I N 3.765 124.499 120.570 0.274 0.000 2.404 114 I HA 0.478 4.646 4.170 -0.003 0.000 0.293 114 I C -0.210 176.005 176.117 0.163 0.000 0.992 114 I CA -0.391 61.021 61.300 0.186 0.000 1.149 114 I CB 1.355 39.440 38.000 0.141 0.000 1.315 114 I HN 0.697 nan 8.210 nan 0.000 0.446 115 C N 9.243 128.630 119.300 0.145 0.000 2.431 115 C HA 0.693 5.151 4.460 -0.003 0.000 0.321 115 C C -2.581 172.486 174.990 0.129 0.000 1.202 115 C CA -1.548 57.527 59.018 0.096 0.000 1.398 115 C CB 1.952 29.703 27.740 0.017 0.000 2.047 115 C HN 0.604 nan 8.230 nan 0.000 0.465 116 P HA 0.353 nan 4.420 nan 0.000 0.278 116 P C -0.923 176.431 177.300 0.090 0.000 1.238 116 P CA 0.021 63.174 63.100 0.089 0.000 0.794 116 P CB 0.876 32.583 31.700 0.012 0.000 0.955 117 I N 2.167 122.817 120.570 0.134 0.000 2.315 117 I HA 0.248 4.416 4.170 -0.003 0.000 0.291 117 I C -0.021 176.122 176.117 0.045 0.000 1.006 117 I CA -0.725 60.652 61.300 0.128 0.000 1.265 117 I CB 1.353 39.486 38.000 0.223 0.000 1.387 117 I HN -0.008 nan 8.210 nan 0.000 0.475 118 V N 7.468 127.389 119.914 0.011 0.000 2.487 118 V HA 0.411 4.529 4.120 -0.003 0.000 0.298 118 V C -0.218 175.868 176.094 -0.013 0.000 1.028 118 V CA -0.686 61.597 62.300 -0.028 0.000 0.860 118 V CB 2.215 34.010 31.823 -0.047 0.000 0.991 118 V HN 0.368 nan 8.190 nan 0.000 0.427 119 V N 5.083 124.987 119.914 -0.017 0.000 2.409 119 V HA 0.458 4.576 4.120 -0.003 0.000 0.291 119 V C 0.194 176.278 176.094 -0.017 0.000 1.020 119 V CA -1.057 61.238 62.300 -0.007 0.000 0.848 119 V CB 1.438 33.267 31.823 0.009 0.000 0.990 119 V HN 0.952 nan 8.190 nan 0.000 0.430 120 K N 4.310 124.701 120.400 -0.016 0.000 3.278 120 K HA -0.223 4.095 4.320 -0.003 0.000 0.270 120 K C 1.065 177.649 176.600 -0.026 0.000 0.955 120 K CA 1.025 57.301 56.287 -0.017 0.000 0.723 120 K CB -1.347 31.146 32.500 -0.011 0.000 1.382 120 K HN 1.557 nan 8.250 nan 0.000 0.461 121 G N -0.683 108.097 108.800 -0.034 0.000 2.168 121 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.263 121 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.263 121 G C -0.343 174.518 174.900 -0.064 0.000 0.977 121 G CA 0.696 45.770 45.100 -0.044 0.000 0.659 121 G HN 0.494 nan 8.290 nan 0.000 0.533 122 E N -0.122 120.035 120.200 -0.072 0.000 2.222 122 E HA 0.649 4.997 4.350 -0.003 0.000 0.267 122 E C 0.084 176.584 176.600 -0.167 0.000 0.884 122 E CA -0.454 55.875 56.400 -0.117 0.000 0.764 122 E CB 1.968 31.621 29.700 -0.078 0.000 1.169 122 E HN 0.703 nan 8.360 nan 0.000 0.413 123 A N 2.710 125.326 122.820 -0.340 0.000 2.454 123 A HA 0.258 4.576 4.320 -0.003 0.000 0.260 123 A C 0.870 178.265 177.584 -0.314 0.000 1.106 123 A CA -0.222 51.543 52.037 -0.453 0.000 0.780 123 A CB -0.499 17.928 19.000 -0.955 0.000 1.044 123 A HN 0.747 nan 8.150 nan 0.000 0.498 124 I N -0.034 120.531 120.570 -0.008 0.000 4.082 124 I HA 0.586 4.754 4.170 -0.003 0.000 0.337 124 I C 0.612 176.937 176.117 0.347 0.000 1.352 124 I CA 0.234 61.655 61.300 0.201 0.000 1.097 124 I CB 0.172 38.240 38.000 0.114 0.000 1.048 124 I HN 0.672 nan 8.210 nan 0.000 0.393 125 G N 1.093 110.107 108.800 0.358 0.000 2.341 125 G HA2 0.497 4.455 3.960 -0.003 0.000 0.299 125 G HA3 0.497 4.455 3.960 -0.003 0.000 0.299 125 G C -1.538 173.530 174.900 0.280 0.000 1.274 125 G CA 0.062 45.347 45.100 0.308 0.000 0.853 125 G HN 0.466 nan 8.290 nan 0.000 0.493 126 V N -2.972 117.050 119.914 0.180 0.000 2.971 126 V HA 0.860 4.978 4.120 -0.003 0.000 0.309 126 V C -1.347 174.841 176.094 0.157 0.000 1.130 126 V CA -1.275 61.141 62.300 0.192 0.000 0.964 126 V CB 1.760 33.660 31.823 0.129 0.000 1.029 126 V HN 0.720 nan 8.190 nan 0.000 0.427 127 F N 2.459 122.420 119.950 0.019 0.000 2.410 127 F HA 0.838 5.363 4.527 -0.003 0.000 0.349 127 F C 0.777 176.568 175.800 -0.016 0.000 1.117 127 F CA -0.057 57.945 58.000 0.003 0.000 1.104 127 F CB 1.729 40.734 39.000 0.008 0.000 1.122 127 F HN 0.937 nan 8.300 nan 0.000 0.483 128 A N 4.025 126.893 122.820 0.081 0.000 2.304 128 A HA 0.800 5.118 4.320 -0.003 0.000 0.314 128 A C -1.299 176.329 177.584 0.074 0.000 1.187 128 A CA -0.592 51.466 52.037 0.035 0.000 0.810 128 A CB 0.819 19.753 19.000 -0.109 0.000 1.183 128 A HN 0.526 nan 8.150 nan 0.000 0.487 129 V N 2.805 122.787 119.914 0.113 0.000 2.656 129 V HA 0.674 4.793 4.120 -0.003 0.000 0.307 129 V C -0.895 175.293 176.094 0.157 0.000 1.051 129 V CA -0.426 61.935 62.300 0.102 0.000 0.893 129 V CB 2.057 33.877 31.823 -0.006 0.000 0.999 129 V HN 1.139 nan 8.190 nan 0.000 0.426 130 D N 1.605 122.109 120.400 0.174 0.000 2.609 130 D HA 0.406 5.044 4.640 -0.003 0.000 0.239 130 D C -1.002 175.419 176.300 0.203 0.000 1.229 130 D CA -0.691 53.429 54.000 0.199 0.000 0.808 130 D CB 1.596 42.525 40.800 0.215 0.000 1.448 130 D HN 0.201 nan 8.370 nan 0.000 0.433 131 N N 0.217 119.026 118.700 0.182 0.000 2.735 131 N HA 0.136 4.874 4.740 -0.003 0.000 0.312 131 N C 0.633 176.209 175.510 0.110 0.000 1.843 131 N CA -0.299 52.840 53.050 0.149 0.000 0.945 131 N CB 0.773 39.345 38.487 0.141 0.000 1.299 131 N HN 0.570 nan 8.380 nan 0.000 0.489 132 R N -0.756 119.811 120.500 0.111 0.000 2.241 132 R HA -0.061 4.277 4.340 -0.003 0.000 0.224 132 R C 1.178 177.520 176.300 0.069 0.000 1.101 132 R CA 1.577 57.733 56.100 0.093 0.000 0.995 132 R CB -0.152 30.205 30.300 0.095 0.000 0.870 132 R HN 0.145 nan 8.270 nan 0.000 0.463 133 S N -0.211 115.527 115.700 0.064 0.000 2.548 133 S HA 0.031 4.499 4.470 -0.003 0.000 0.215 133 S C 0.693 175.317 174.600 0.040 0.000 0.976 133 S CA -0.158 58.070 58.200 0.048 0.000 0.908 133 S CB 0.258 63.484 63.200 0.044 0.000 0.781 133 S HN 0.308 nan 8.310 nan 0.000 0.519 134 S N 0.376 116.103 115.700 0.045 0.000 2.585 134 S HA 0.494 4.962 4.470 -0.003 0.000 0.277 134 S C 0.649 175.271 174.600 0.037 0.000 1.241 134 S CA -0.785 57.436 58.200 0.035 0.000 1.041 134 S CB 1.110 64.329 63.200 0.032 0.000 0.987 134 S HN 0.445 nan 8.310 nan 0.000 0.512 135 R N 1.138 121.655 120.500 0.028 0.000 2.297 135 R HA 0.172 4.510 4.340 -0.003 0.000 0.197 135 R C 0.814 177.131 176.300 0.027 0.000 0.943 135 R CA 0.102 56.218 56.100 0.027 0.000 1.038 135 R CB 0.049 30.362 30.300 0.020 0.000 0.957 135 R HN 0.488 nan 8.270 nan 0.000 0.484 136 R N 1.342 121.859 120.500 0.029 0.000 2.288 136 R HA 0.112 4.450 4.340 -0.003 0.000 0.330 136 R C -0.660 175.666 176.300 0.042 0.000 1.069 136 R CA 0.054 56.172 56.100 0.030 0.000 0.941 136 R CB 0.604 30.920 30.300 0.025 0.000 0.998 136 R HN -0.014 nan 8.270 nan 0.000 0.452 137 S N 4.469 120.191 115.700 0.037 0.000 2.558 137 S HA 0.013 4.481 4.470 -0.003 0.000 0.291 137 S C 0.454 175.086 174.600 0.054 0.000 1.306 137 S CA -0.276 57.948 58.200 0.040 0.000 1.056 137 S CB 0.352 63.569 63.200 0.029 0.000 0.836 137 S HN 0.464 nan 8.310 nan 0.000 0.504 138 L N 3.775 125.037 121.223 0.064 0.000 2.456 138 L HA 0.172 4.510 4.340 -0.003 0.000 0.272 138 L C 0.694 177.598 176.870 0.057 0.000 1.189 138 L CA -0.384 54.506 54.840 0.084 0.000 0.846 138 L CB 0.103 42.214 42.059 0.086 0.000 1.111 138 L HN 0.730 nan 8.230 nan 0.000 0.475 139 N N -0.196 118.542 118.700 0.064 0.000 2.890 139 N HA 0.194 4.932 4.740 -0.003 0.000 0.317 139 N C 0.105 175.639 175.510 0.039 0.000 1.355 139 N CA -0.776 52.301 53.050 0.045 0.000 0.803 139 N CB 0.439 38.950 38.487 0.041 0.000 1.465 139 N HN 0.324 nan 8.380 nan 0.000 0.591 140 D N -0.869 119.548 120.400 0.028 0.000 2.182 140 D HA -0.146 4.492 4.640 -0.003 0.000 0.201 140 D C 1.486 177.802 176.300 0.027 0.000 0.986 140 D CA 2.224 56.235 54.000 0.019 0.000 0.847 140 D CB -0.562 40.246 40.800 0.013 0.000 0.942 140 D HN 0.819 nan 8.370 nan 0.000 0.467 141 T N -1.886 112.692 114.554 0.041 0.000 2.985 141 T HA -0.086 4.262 4.350 -0.003 0.000 0.266 141 T C 1.461 176.209 174.700 0.080 0.000 1.076 141 T CA 0.758 62.890 62.100 0.053 0.000 1.135 141 T CB 0.012 68.913 68.868 0.056 0.000 0.890 141 T HN -0.051 nan 8.240 nan 0.000 0.480 142 D N 1.289 121.747 120.400 0.098 0.000 2.097 142 D HA -0.042 4.596 4.640 -0.003 0.000 0.197 142 D C 2.343 178.646 176.300 0.006 0.000 0.984 142 D CA 0.919 54.998 54.000 0.131 0.000 0.826 142 D CB -0.308 40.597 40.800 0.175 0.000 0.973 142 D HN 0.289 nan 8.370 nan 0.000 0.460 143 V N 2.156 122.069 119.914 -0.002 0.000 2.324 143 V HA -0.244 3.874 4.120 -0.003 0.000 0.250 143 V C 1.909 177.986 176.094 -0.028 0.000 1.060 143 V CA 1.847 64.129 62.300 -0.029 0.000 1.042 143 V CB -0.439 31.374 31.823 -0.017 0.000 0.650 143 V HN 0.071 nan 8.190 nan 0.000 0.450 144 D N -0.462 119.937 120.400 -0.000 0.000 2.149 144 D HA -0.143 4.495 4.640 -0.003 0.000 0.198 144 D C 2.246 178.559 176.300 0.022 0.000 0.990 144 D CA 1.823 55.827 54.000 0.007 0.000 0.839 144 D CB -0.427 40.386 40.800 0.022 0.000 0.948 144 D HN 0.389 nan 8.370 nan 0.000 0.460 145 T N 0.641 115.223 114.554 0.046 0.000 2.857 145 T HA 0.007 4.355 4.350 -0.003 0.000 0.266 145 T C 2.183 176.926 174.700 0.072 0.000 1.048 145 T CA 0.362 62.526 62.100 0.107 0.000 1.139 145 T CB -0.022 68.948 68.868 0.169 0.000 0.874 145 T HN 0.128 nan 8.240 nan 0.000 0.455 146 I N 0.550 121.063 120.570 -0.095 0.000 2.233 146 I HA -0.109 4.059 4.170 -0.003 0.000 0.243 146 I C 2.493 178.471 176.117 -0.232 0.000 1.093 146 I CA 1.161 62.329 61.300 -0.220 0.000 1.380 146 I CB -0.215 37.630 38.000 -0.259 0.000 1.067 146 I HN 0.122 nan 8.210 nan 0.000 0.413 147 K N 0.370 120.683 120.400 -0.145 0.000 2.113 147 K HA -0.238 4.080 4.320 -0.003 0.000 0.208 147 K C 2.085 178.622 176.600 -0.105 0.000 1.047 147 K CA 1.394 57.604 56.287 -0.128 0.000 0.928 147 K CB -0.303 32.153 32.500 -0.074 0.000 0.716 147 K HN 0.147 nan 8.250 nan 0.000 0.446 148 L N 0.156 121.358 121.223 -0.036 0.000 2.046 148 L HA -0.115 4.223 4.340 -0.003 0.000 0.208 148 L C 1.838 178.653 176.870 -0.092 0.000 1.077 148 L CA 1.642 56.459 54.840 -0.038 0.000 0.747 148 L CB -0.317 41.754 42.059 0.019 0.000 0.896 148 L HN 0.066 nan 8.230 nan 0.000 0.432 149 F N -0.968 118.851 119.950 -0.218 0.000 2.259 149 F HA -0.072 4.453 4.527 -0.004 0.000 0.298 149 F C 2.414 178.001 175.800 -0.356 0.000 1.088 149 F CA 0.794 58.663 58.000 -0.219 0.000 1.358 149 F CB -0.578 38.322 39.000 -0.168 0.000 1.040 149 F HN 0.163 nan 8.300 nan 0.000 0.505 150 A N 0.157 122.668 122.820 -0.515 0.000 1.883 150 A HA -0.216 4.102 4.320 -0.003 0.000 0.217 150 A C 1.937 179.467 177.584 -0.089 0.000 1.186 150 A CA 2.119 53.916 52.037 -0.400 0.000 0.624 150 A CB -0.813 17.950 19.000 -0.395 0.000 0.822 150 A HN 0.241 nan 8.150 nan 0.000 0.444 151 D N -0.315 120.024 120.400 -0.102 0.000 2.116 151 D HA -0.163 4.476 4.640 -0.003 0.000 0.193 151 D C 2.208 178.481 176.300 -0.046 0.000 0.998 151 D CA 1.515 55.479 54.000 -0.061 0.000 0.836 151 D CB -0.334 40.423 40.800 -0.072 0.000 0.951 151 D HN 0.399 nan 8.370 nan 0.000 0.449 152 Q N 0.547 120.301 119.800 -0.076 0.000 2.061 152 Q HA -0.105 4.233 4.340 -0.003 0.000 0.204 152 Q C 2.279 178.292 176.000 0.022 0.000 0.984 152 Q CA 1.371 57.138 55.803 -0.060 0.000 0.846 152 Q CB -0.785 27.861 28.738 -0.153 0.000 0.902 152 Q HN 0.291 nan 8.270 nan 0.000 0.421 153 A N 0.844 123.724 122.820 0.100 0.000 1.883 153 A HA -0.224 4.094 4.320 -0.003 0.000 0.217 153 A C 2.421 180.069 177.584 0.106 0.000 1.186 153 A CA 2.308 54.445 52.037 0.167 0.000 0.624 153 A CB -0.886 18.317 19.000 0.338 0.000 0.822 153 A HN 0.407 nan 8.150 nan 0.000 0.444 154 S N -0.547 115.203 115.700 0.083 0.000 2.348 154 S HA -0.152 4.316 4.470 -0.003 0.000 0.221 154 S C 2.243 176.861 174.600 0.031 0.000 1.033 154 S CA 1.959 60.192 58.200 0.055 0.000 1.010 154 S CB -0.592 62.628 63.200 0.034 0.000 0.891 154 S HN 0.558 nan 8.310 nan 0.000 0.442 155 S N 1.621 117.329 115.700 0.014 0.000 2.372 155 S HA -0.154 4.314 4.470 -0.003 0.000 0.227 155 S C 2.183 176.790 174.600 0.013 0.000 1.044 155 S CA 1.486 59.690 58.200 0.005 0.000 1.050 155 S CB -0.858 62.337 63.200 -0.009 0.000 0.901 155 S HN 0.768 nan 8.310 nan 0.000 0.447 156 A N 0.780 123.613 122.820 0.021 0.000 1.968 156 A HA 0.095 4.413 4.320 -0.003 0.000 0.217 156 A C 2.051 179.654 177.584 0.030 0.000 1.169 156 A CA 0.789 52.841 52.037 0.025 0.000 0.638 156 A CB -0.554 18.465 19.000 0.032 0.000 0.812 156 A HN 0.484 nan 8.150 nan 0.000 0.446 157 I N -0.483 120.111 120.570 0.040 0.000 2.226 157 I HA -0.227 3.941 4.170 -0.003 0.000 0.245 157 I C 2.356 178.489 176.117 0.028 0.000 1.100 157 I CA 1.113 62.436 61.300 0.039 0.000 1.374 157 I CB -0.327 37.703 38.000 0.050 0.000 1.057 157 I HN 0.151 nan 8.210 nan 0.000 0.413 158 V N 0.962 120.890 119.914 0.023 0.000 2.255 158 V HA -0.326 3.792 4.120 -0.003 0.000 0.247 158 V C 2.666 178.768 176.094 0.012 0.000 1.051 158 V CA 2.268 64.577 62.300 0.016 0.000 1.018 158 V CB -0.788 31.041 31.823 0.011 0.000 0.641 158 V HN 0.448 nan 8.190 nan 0.000 0.445 159 R N 0.026 120.533 120.500 0.011 0.000 2.096 159 R HA -0.196 4.142 4.340 -0.003 0.000 0.240 159 R C 2.239 178.546 176.300 0.011 0.000 1.139 159 R CA 2.293 58.399 56.100 0.009 0.000 0.952 159 R CB -0.418 29.886 30.300 0.008 0.000 0.854 159 R HN 0.491 nan 8.270 nan 0.000 0.436 160 I N 1.168 121.747 120.570 0.015 0.000 2.252 160 I HA -0.263 3.905 4.170 -0.003 0.000 0.245 160 I C 1.854 177.979 176.117 0.013 0.000 1.102 160 I CA 1.027 62.336 61.300 0.015 0.000 1.385 160 I CB -0.413 37.598 38.000 0.018 0.000 1.064 160 I HN 0.277 nan 8.210 nan 0.000 0.414 161 N N 0.736 119.445 118.700 0.015 0.000 2.142 161 N HA -0.125 4.613 4.740 -0.003 0.000 0.186 161 N C 1.776 177.292 175.510 0.010 0.000 1.023 161 N CA 1.249 54.307 53.050 0.014 0.000 0.852 161 N CB -0.379 38.117 38.487 0.016 0.000 0.998 161 N HN 0.149 nan 8.380 nan 0.000 0.424 162 L N 0.501 121.729 121.223 0.009 0.000 2.131 162 L HA -0.077 4.261 4.340 -0.003 0.000 0.210 162 L C 2.123 178.997 176.870 0.006 0.000 1.092 162 L CA 0.906 55.750 54.840 0.007 0.000 0.759 162 L CB -0.937 41.125 42.059 0.006 0.000 0.903 162 L HN 0.154 nan 8.230 nan 0.000 0.435 163 L N -0.748 120.479 121.223 0.007 0.000 2.095 163 L HA -0.083 4.255 4.340 -0.003 0.000 0.204 163 L C 2.167 179.040 176.870 0.006 0.000 1.080 163 L CA 1.634 56.478 54.840 0.006 0.000 0.759 163 L CB -0.379 41.684 42.059 0.007 0.000 0.914 163 L HN 0.144 nan 8.230 nan 0.000 0.439 164 K N -0.044 120.360 120.400 0.007 0.000 2.426 164 K HA 0.252 4.570 4.320 -0.003 0.000 0.193 164 K C 0.665 177.269 176.600 0.006 0.000 1.028 164 K CA 0.324 56.614 56.287 0.006 0.000 1.047 164 K CB -0.035 32.469 32.500 0.007 0.000 0.821 164 K HN 0.317 nan 8.250 nan 0.000 0.513 165 A N 2.868 125.691 122.820 0.006 0.000 2.545 165 A HA 0.059 4.377 4.320 -0.003 0.000 0.253 165 A C 0.578 178.165 177.584 0.005 0.000 1.074 165 A CA -0.150 51.891 52.037 0.006 0.000 0.760 165 A CB -0.490 18.513 19.000 0.006 0.000 1.005 165 A HN 0.450 nan 8.150 nan 0.000 0.506 166 I N 0.000 120.573 120.570 0.004 0.000 2.984 166 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 166 I CA 0.000 61.302 61.300 0.004 0.000 1.566 166 I CB 0.000 38.002 38.000 0.003 0.000 1.214 166 I HN 0.000 nan 8.210 nan 0.000 0.494