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 1gu0_1_L DATA FIRST_RESID 2 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.308 176.300 0.014 0.000 0.893 2 R CA 0.000 56.108 56.100 0.014 0.000 0.921 2 R CB 0.000 30.307 30.300 0.012 0.000 0.687 3 S N 1.502 117.208 115.700 0.010 0.000 2.645 3 S HA 0.317 4.787 4.470 -0.000 0.000 0.266 3 S C 1.295 175.901 174.600 0.011 0.000 1.258 3 S CA -0.482 57.725 58.200 0.012 0.000 0.990 3 S CB 1.093 64.300 63.200 0.012 0.000 0.967 3 S HN 0.165 nan 8.310 nan 0.000 0.556 4 L N 1.436 122.669 121.223 0.017 0.000 2.131 4 L HA 0.097 4.437 4.340 -0.000 0.000 0.210 4 L C 2.710 179.591 176.870 0.018 0.000 1.092 4 L CA 2.129 56.982 54.840 0.021 0.000 0.759 4 L CB -1.246 40.831 42.059 0.031 0.000 0.903 4 L HN 0.965 nan 8.230 nan 0.000 0.435 5 A N -1.298 121.532 122.820 0.017 0.000 2.016 5 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 5 A C 2.073 179.656 177.584 -0.002 0.000 1.162 5 A CA 1.487 53.530 52.037 0.011 0.000 0.662 5 A CB -0.603 18.405 19.000 0.013 0.000 0.812 5 A HN 0.565 nan 8.150 nan 0.000 0.450 6 N N -0.724 117.973 118.700 -0.006 0.000 2.207 6 N HA 0.248 4.988 4.740 -0.000 0.000 0.182 6 N C 0.387 175.875 175.510 -0.036 0.000 1.020 6 N CA 0.620 53.660 53.050 -0.016 0.000 0.858 6 N CB 0.043 38.523 38.487 -0.012 0.000 0.991 6 N HN 0.472 nan 8.380 nan 0.000 0.427 7 A N 0.432 123.228 122.820 -0.041 0.000 2.572 7 A HA 0.545 4.865 4.320 -0.000 0.000 0.295 7 A C -2.724 174.815 177.584 -0.075 0.000 1.072 7 A CA -1.306 50.678 52.037 -0.089 0.000 0.691 7 A CB 1.295 20.235 19.000 -0.100 0.000 1.291 7 A HN -0.162 nan 8.150 nan 0.000 0.404 8 P HA 0.418 nan 4.420 nan 0.000 0.274 8 P C -0.633 176.705 177.300 0.062 0.000 1.246 8 P CA -0.100 62.974 63.100 -0.044 0.000 0.795 8 P CB 0.430 32.089 31.700 -0.068 0.000 1.006 9 I N 1.354 121.988 120.570 0.106 0.000 2.371 9 I HA 0.192 4.362 4.170 -0.000 0.000 0.290 9 I C 0.871 177.101 176.117 0.189 0.000 1.028 9 I CA -0.632 60.750 61.300 0.136 0.000 1.345 9 I CB 0.616 38.672 38.000 0.092 0.000 1.407 9 I HN 0.253 nan 8.210 nan 0.000 0.501 10 M N 8.475 128.174 119.600 0.166 0.000 2.162 10 M HA 0.380 4.860 4.480 -0.000 0.000 0.356 10 M C -0.844 175.446 176.300 -0.017 0.000 1.303 10 M CA 0.261 55.564 55.300 0.004 0.000 1.116 10 M CB 0.263 32.698 32.600 -0.275 0.000 1.632 10 M HN 0.281 nan 8.290 nan 0.000 0.469 11 I N 7.698 128.238 120.570 -0.049 0.000 2.411 11 I HA 0.352 4.522 4.170 -0.000 0.000 0.284 11 I C -1.073 174.880 176.117 -0.273 0.000 1.012 11 I CA -0.423 60.819 61.300 -0.097 0.000 1.119 11 I CB 0.541 38.544 38.000 0.004 0.000 1.261 11 I HN 0.684 nan 8.210 nan 0.000 0.448 12 L N 6.427 127.548 121.223 -0.169 0.000 2.334 12 L HA 0.587 4.927 4.340 -0.000 0.000 0.273 12 L C -0.125 176.685 176.870 -0.100 0.000 1.013 12 L CA -0.596 54.174 54.840 -0.116 0.000 0.816 12 L CB 1.889 43.963 42.059 0.025 0.000 1.278 12 L HN 0.506 nan 8.230 nan 0.000 0.431 13 N N 1.220 119.881 118.700 -0.065 0.000 2.430 13 N HA 0.331 5.071 4.740 -0.000 0.000 0.290 13 N C -0.265 175.268 175.510 0.039 0.000 1.063 13 N CA -0.310 52.727 53.050 -0.022 0.000 0.883 13 N CB 2.638 41.089 38.487 -0.060 0.000 1.465 13 N HN 0.802 nan 8.380 nan 0.000 0.493 14 G N 1.743 110.559 108.800 0.027 0.000 2.489 14 G HA2 0.292 4.252 3.960 -0.000 0.000 0.271 14 G HA3 0.292 4.252 3.960 -0.000 0.000 0.271 14 G C -2.427 172.443 174.900 -0.050 0.000 1.427 14 G CA -0.668 44.444 45.100 0.020 0.000 1.057 14 G HN 0.259 nan 8.290 nan 0.000 0.532 15 P HA 0.063 nan 4.420 nan 0.000 0.271 15 P C -0.185 177.032 177.300 -0.139 0.000 1.218 15 P CA 0.028 63.008 63.100 -0.200 0.000 0.780 15 P CB 0.825 32.280 31.700 -0.407 0.000 0.901 16 N N -0.183 118.457 118.700 -0.100 0.000 2.929 16 N HA -0.179 4.561 4.740 -0.000 0.000 0.234 16 N C 1.117 176.602 175.510 -0.042 0.000 0.908 16 N CA 0.966 53.972 53.050 -0.073 0.000 0.993 16 N CB -1.730 36.705 38.487 -0.086 0.000 1.075 16 N HN 0.429 nan 8.380 nan 0.000 0.603 17 L N 1.812 123.022 121.223 -0.022 0.000 2.362 17 L HA -0.086 4.254 4.340 -0.000 0.000 0.219 17 L C 2.147 179.034 176.870 0.027 0.000 1.134 17 L CA 1.237 56.086 54.840 0.015 0.000 0.807 17 L CB -0.435 41.650 42.059 0.043 0.000 0.927 17 L HN 0.352 nan 8.230 nan 0.000 0.447 18 N N 0.865 119.578 118.700 0.022 0.000 2.289 18 N HA -0.205 4.535 4.740 -0.000 0.000 0.184 18 N C 1.525 177.043 175.510 0.014 0.000 1.016 18 N CA 1.263 54.332 53.050 0.032 0.000 0.872 18 N CB -0.402 38.103 38.487 0.031 0.000 0.973 18 N HN 0.415 nan 8.380 nan 0.000 0.433 19 L N 0.191 121.410 121.223 -0.007 0.000 2.591 19 L HA 0.200 4.540 4.340 -0.000 0.000 0.228 19 L C 0.496 177.353 176.870 -0.021 0.000 1.133 19 L CA -0.522 54.307 54.840 -0.020 0.000 0.880 19 L CB -0.293 41.741 42.059 -0.042 0.000 1.033 19 L HN 0.068 nan 8.230 nan 0.000 0.450 20 L N 1.336 122.555 121.223 -0.007 0.000 2.640 20 L HA 0.054 4.394 4.340 -0.000 0.000 0.280 20 L C 1.322 178.195 176.870 0.006 0.000 1.229 20 L CA 1.421 56.262 54.840 0.002 0.000 0.919 20 L CB 0.206 42.281 42.059 0.026 0.000 1.168 20 L HN 0.358 nan 8.230 nan 0.000 0.496 21 G N 3.110 111.920 108.800 0.016 0.000 2.155 21 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.257 21 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.257 21 G C 0.604 175.518 174.900 0.023 0.000 0.983 21 G CA 0.681 45.799 45.100 0.030 0.000 0.676 21 G HN 0.692 nan 8.290 nan 0.000 0.528 22 Q N -1.371 118.434 119.800 0.008 0.000 2.135 22 Q HA 0.349 4.689 4.340 -0.000 0.000 0.222 22 Q C 2.023 178.027 176.000 0.006 0.000 0.808 22 Q CA -0.439 55.368 55.803 0.007 0.000 1.049 22 Q CB 0.798 29.535 28.738 -0.002 0.000 1.168 22 Q HN 0.529 nan 8.270 nan 0.000 0.483 23 R N 0.707 121.214 120.500 0.011 0.000 1.799 23 R HA 0.198 4.538 4.340 -0.000 0.000 0.150 23 R C 0.613 176.965 176.300 0.086 0.000 1.953 23 R CA 1.075 57.181 56.100 0.010 0.000 1.598 23 R CB 0.113 30.353 30.300 -0.099 0.000 1.119 23 R HN 0.032 nan 8.270 nan 0.000 0.479 24 Q N 1.993 121.916 119.800 0.205 0.000 2.571 24 Q HA 0.315 4.655 4.340 -0.000 0.000 0.243 24 Q C -2.527 173.572 176.000 0.166 0.000 1.055 24 Q CA -2.090 53.831 55.803 0.196 0.000 0.815 24 Q CB 0.989 29.875 28.738 0.246 0.000 1.151 24 Q HN 0.189 nan 8.270 nan 0.000 0.519 25 P HA 0.358 nan 4.420 nan 0.000 0.258 25 P C 0.512 177.835 177.300 0.038 0.000 1.563 25 P CA 1.594 64.734 63.100 0.067 0.000 1.241 25 P CB 0.306 32.032 31.700 0.045 0.000 1.811 26 E N 0.372 120.585 120.200 0.022 0.000 1.603 26 E HA 0.008 4.358 4.350 -0.000 0.000 0.238 26 E C 1.334 177.889 176.600 -0.074 0.000 1.062 26 E CA 0.515 56.905 56.400 -0.016 0.000 1.490 26 E CB -1.215 28.480 29.700 -0.008 0.000 4.197 26 E HN 0.108 nan 8.360 nan 0.000 0.849 27 I N -0.065 120.421 120.570 -0.140 0.000 2.927 27 I HA 0.624 4.794 4.170 -0.000 0.000 0.268 27 I C 1.396 177.177 176.117 -0.561 0.000 1.153 27 I CA 0.925 62.000 61.300 -0.376 0.000 1.459 27 I CB -0.340 37.356 38.000 -0.506 0.000 1.149 27 I HN 0.414 nan 8.210 nan 0.000 0.443 28 Y N 0.641 120.947 120.300 0.010 0.000 2.496 28 Y HA 0.686 5.236 4.550 -0.000 0.000 0.331 28 Y C 1.285 177.191 175.900 0.011 0.000 1.140 28 Y CA -1.041 57.066 58.100 0.013 0.000 1.166 28 Y CB 0.617 39.086 38.460 0.014 0.000 1.249 28 Y HN 0.279 nan 8.280 nan 0.000 0.479 29 G N -0.134 108.762 108.800 0.162 0.000 2.504 29 G HA2 0.136 4.096 3.960 -0.000 0.000 0.291 29 G HA3 0.136 4.096 3.960 -0.000 0.000 0.291 29 G C 0.752 175.697 174.900 0.076 0.000 1.345 29 G CA 0.363 45.516 45.100 0.088 0.000 1.090 29 G HN 0.598 nan 8.290 nan 0.000 0.591 30 S N -1.519 114.207 115.700 0.044 0.000 2.589 30 S HA 0.139 4.609 4.470 -0.000 0.000 0.235 30 S C 0.336 174.944 174.600 0.015 0.000 1.051 30 S CA -0.178 58.040 58.200 0.029 0.000 0.978 30 S CB -0.055 63.155 63.200 0.018 0.000 0.929 30 S HN 0.542 nan 8.310 nan 0.000 0.523 31 D N 3.238 123.644 120.400 0.010 0.000 2.455 31 D HA 0.170 4.810 4.640 -0.000 0.000 0.241 31 D C 0.587 176.880 176.300 -0.011 0.000 1.138 31 D CA 0.608 54.602 54.000 -0.011 0.000 0.877 31 D CB 1.334 42.123 40.800 -0.018 0.000 1.187 31 D HN 0.476 nan 8.370 nan 0.000 0.451 32 T N -1.056 113.479 114.554 -0.031 0.000 2.923 32 T HA 0.212 4.562 4.350 -0.000 0.000 0.281 32 T C 1.217 175.885 174.700 -0.053 0.000 0.995 32 T CA -0.886 61.197 62.100 -0.028 0.000 0.985 32 T CB 1.103 69.954 68.868 -0.030 0.000 1.114 32 T HN 0.060 nan 8.240 nan 0.000 0.548 33 L N 1.147 122.357 121.223 -0.023 0.000 2.127 33 L HA 0.094 4.434 4.340 -0.000 0.000 0.211 33 L C 2.806 179.596 176.870 -0.133 0.000 1.089 33 L CA 2.175 57.012 54.840 -0.005 0.000 0.757 33 L CB -1.513 40.610 42.059 0.106 0.000 0.899 33 L HN 0.964 nan 8.230 nan 0.000 0.434 34 A N -1.056 121.692 122.820 -0.121 0.000 1.933 34 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 34 A C 1.999 179.446 177.584 -0.228 0.000 1.175 34 A CA 1.840 53.767 52.037 -0.184 0.000 0.628 34 A CB -0.621 18.314 19.000 -0.109 0.000 0.814 34 A HN 0.473 nan 8.150 nan 0.000 0.444 35 D N -0.200 120.098 120.400 -0.170 0.000 2.144 35 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 35 D C 2.097 178.261 176.300 -0.227 0.000 0.984 35 D CA 1.476 55.380 54.000 -0.160 0.000 0.834 35 D CB -0.332 40.406 40.800 -0.103 0.000 0.955 35 D HN 0.261 nan 8.370 nan 0.000 0.465 36 V N 1.180 120.918 119.914 -0.293 0.000 2.307 36 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 36 V C 2.518 178.289 176.094 -0.540 0.000 1.045 36 V CA 1.789 63.852 62.300 -0.395 0.000 1.024 36 V CB -0.540 30.985 31.823 -0.496 0.000 0.651 36 V HN 0.205 nan 8.190 nan 0.000 0.449 37 E N 0.609 120.239 120.200 -0.950 0.000 2.097 37 E HA -0.272 4.078 4.350 -0.000 0.000 0.196 37 E C 2.161 178.456 176.600 -0.507 0.000 1.000 37 E CA 1.611 57.273 56.400 -1.230 0.000 0.804 37 E CB -0.266 28.559 29.700 -1.458 0.000 0.740 37 E HN 0.560 nan 8.360 nan 0.000 0.454 38 A N 0.926 123.532 122.820 -0.356 0.000 1.933 38 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 38 A C 2.212 179.712 177.584 -0.140 0.000 1.175 38 A CA 1.206 53.122 52.037 -0.201 0.000 0.628 38 A CB -0.626 18.281 19.000 -0.154 0.000 0.814 38 A HN 0.336 nan 8.150 nan 0.000 0.444 39 L N -0.854 120.283 121.223 -0.143 0.000 2.083 39 L HA -0.253 4.087 4.340 -0.000 0.000 0.209 39 L C 2.664 179.513 176.870 -0.035 0.000 1.083 39 L CA 1.261 56.055 54.840 -0.076 0.000 0.752 39 L CB -0.659 41.357 42.059 -0.071 0.000 0.899 39 L HN 0.495 nan 8.230 nan 0.000 0.433 40 C N -1.343 117.926 119.300 -0.051 0.000 2.466 40 C HA -0.083 4.377 4.460 -0.000 0.000 0.278 40 C C 2.804 177.810 174.990 0.027 0.000 1.288 40 C CA 0.182 59.219 59.018 0.033 0.000 1.722 40 C CB -0.403 27.397 27.740 0.101 0.000 2.017 40 C HN 0.326 nan 8.230 nan 0.000 0.488 41 V N 1.519 121.419 119.914 -0.024 0.000 2.295 41 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 41 V C 2.549 178.649 176.094 0.009 0.000 1.049 41 V CA 2.254 64.548 62.300 -0.010 0.000 1.024 41 V CB -0.741 31.054 31.823 -0.047 0.000 0.648 41 V HN 0.585 nan 8.190 nan 0.000 0.447 42 K N 0.449 120.846 120.400 -0.004 0.000 2.020 42 K HA -0.238 4.082 4.320 -0.000 0.000 0.212 42 K C 2.176 178.803 176.600 0.046 0.000 1.050 42 K CA 1.946 58.239 56.287 0.010 0.000 0.929 42 K CB -0.430 32.069 32.500 -0.002 0.000 0.714 42 K HN 0.407 nan 8.250 nan 0.000 0.443 43 A N 0.754 123.613 122.820 0.065 0.000 1.972 43 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 43 A C 2.273 179.967 177.584 0.183 0.000 1.169 43 A CA 1.867 53.978 52.037 0.124 0.000 0.635 43 A CB -0.681 18.392 19.000 0.122 0.000 0.810 43 A HN 0.539 nan 8.150 nan 0.000 0.446 44 A N -0.323 122.572 122.820 0.126 0.000 1.929 44 A HA 0.281 4.601 4.320 -0.000 0.000 0.216 44 A C 2.440 180.103 177.584 0.132 0.000 1.176 44 A CA 1.642 53.757 52.037 0.130 0.000 0.628 44 A CB -0.830 18.220 19.000 0.084 0.000 0.816 44 A HN 0.977 nan 8.150 nan 0.000 0.444 45 A N 0.017 122.887 122.820 0.083 0.000 1.933 45 A HA 0.188 4.508 4.320 -0.000 0.000 0.218 45 A C 2.415 180.024 177.584 0.041 0.000 1.175 45 A CA 1.798 53.865 52.037 0.051 0.000 0.628 45 A CB -0.874 18.141 19.000 0.024 0.000 0.814 45 A HN 1.032 nan 8.150 nan 0.000 0.444 46 A N -1.400 121.445 122.820 0.042 0.000 2.019 46 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 46 A C 1.678 179.162 177.584 -0.166 0.000 1.164 46 A CA 1.341 53.342 52.037 -0.060 0.000 0.644 46 A CB -0.687 18.269 19.000 -0.072 0.000 0.805 46 A HN 0.694 nan 8.150 nan 0.000 0.449 47 H N -1.421 117.662 119.070 0.021 0.000 2.505 47 H HA 0.291 4.847 4.556 0.000 0.000 0.286 47 H C 1.329 176.666 175.328 0.016 0.000 1.072 47 H CA 0.277 56.338 56.048 0.021 0.000 1.141 47 H CB -0.033 29.746 29.762 0.027 0.000 1.550 47 H HN 0.594 nan 8.280 nan 0.000 0.547 48 G N 1.352 110.206 108.800 0.089 0.000 2.273 48 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.280 48 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.280 48 G C 0.544 175.481 174.900 0.060 0.000 1.047 48 G CA 0.368 45.501 45.100 0.055 0.000 0.869 48 G HN 0.686 nan 8.290 nan 0.000 0.502 49 G N -1.562 107.284 108.800 0.076 0.000 2.788 49 G HA2 1.012 4.972 3.960 -0.000 0.000 0.293 49 G HA3 1.012 4.972 3.960 -0.000 0.000 0.293 49 G C -0.109 174.818 174.900 0.045 0.000 1.305 49 G CA 0.486 45.620 45.100 0.057 0.000 1.005 49 G HN 1.333 nan 8.290 nan 0.000 0.496 50 T N -3.054 111.521 114.554 0.035 0.000 2.865 50 T HA 0.753 5.103 4.350 -0.000 0.000 0.294 50 T C -0.499 174.229 174.700 0.048 0.000 1.119 50 T CA -0.360 61.758 62.100 0.031 0.000 1.007 50 T CB 1.375 70.249 68.868 0.011 0.000 1.225 50 T HN 1.637 nan 8.240 nan 0.000 0.515 51 V N -1.626 118.323 119.914 0.058 0.000 3.040 51 V HA 0.872 4.992 4.120 -0.000 0.000 0.312 51 V C -1.812 174.343 176.094 0.102 0.000 1.115 51 V CA -0.875 61.483 62.300 0.097 0.000 0.998 51 V CB 2.060 33.963 31.823 0.133 0.000 1.042 51 V HN 1.061 nan 8.190 nan 0.000 0.433 52 D N 2.243 122.722 120.400 0.132 0.000 2.389 52 D HA 0.373 5.013 4.640 -0.000 0.000 0.256 52 D C -1.543 174.806 176.300 0.082 0.000 1.239 52 D CA -0.200 53.861 54.000 0.102 0.000 0.925 52 D CB 1.144 42.045 40.800 0.169 0.000 1.145 52 D HN 0.581 nan 8.370 nan 0.000 0.542 53 F N 3.866 123.776 119.950 -0.067 0.000 2.415 53 F HA 0.552 5.079 4.527 0.000 0.000 0.348 53 F C -0.066 175.663 175.800 -0.117 0.000 1.119 53 F CA -0.352 57.607 58.000 -0.069 0.000 1.069 53 F CB 0.676 39.643 39.000 -0.054 0.000 1.124 53 F HN 0.170 nan 8.300 nan 0.000 0.472 54 R N 4.022 124.290 120.500 -0.385 0.000 2.774 54 R HA 0.456 4.796 4.340 -0.000 0.000 0.272 54 R C -1.598 174.613 176.300 -0.148 0.000 1.000 54 R CA -1.218 54.708 56.100 -0.292 0.000 0.906 54 R CB 2.378 32.281 30.300 -0.662 0.000 1.227 54 R HN 0.522 nan 8.270 nan 0.000 0.468 55 Q N 1.250 121.126 119.800 0.127 0.000 2.345 55 Q HA 0.455 4.795 4.340 -0.000 0.000 0.275 55 Q C -1.834 174.378 176.000 0.352 0.000 1.063 55 Q CA -0.268 55.660 55.803 0.208 0.000 0.819 55 Q CB 2.784 31.592 28.738 0.118 0.000 1.356 55 Q HN 0.620 nan 8.270 nan 0.000 0.418 56 S N 2.462 118.305 115.700 0.237 0.000 2.533 56 S HA 0.434 4.904 4.470 -0.000 0.000 0.271 56 S C -0.440 174.189 174.600 0.048 0.000 1.143 56 S CA -0.468 57.810 58.200 0.129 0.000 0.891 56 S CB 0.974 64.113 63.200 -0.103 0.000 1.105 56 S HN 0.676 nan 8.310 nan 0.000 0.468 57 N N 1.859 120.544 118.700 -0.025 0.000 2.412 57 N HA 0.088 4.828 4.740 -0.000 0.000 0.184 57 N C -0.427 174.989 175.510 -0.158 0.000 1.101 57 N CA 0.523 53.476 53.050 -0.161 0.000 0.881 57 N CB -0.040 38.267 38.487 -0.300 0.000 0.969 57 N HN 0.607 nan 8.380 nan 0.000 0.459 58 H N 0.305 119.399 119.070 0.041 0.000 2.504 58 H HA 0.103 4.659 4.556 -0.000 0.000 0.322 58 H C 0.836 176.095 175.328 -0.115 0.000 1.055 58 H CA -0.258 55.781 56.048 -0.016 0.000 1.231 58 H CB 2.137 31.826 29.762 -0.122 0.000 1.417 58 H HN 0.183 nan 8.280 nan 0.000 0.472 59 E N 3.294 123.410 120.200 -0.139 0.000 2.070 59 E HA -0.160 4.190 4.350 -0.000 0.000 0.197 59 E C 1.994 178.412 176.600 -0.303 0.000 1.004 59 E CA 1.473 57.585 56.400 -0.480 0.000 0.805 59 E CB -0.148 29.134 29.700 -0.697 0.000 0.744 59 E HN 0.896 nan 8.360 nan 0.000 0.451 60 G N 0.350 109.014 108.800 -0.226 0.000 2.422 60 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 60 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 60 G C 1.405 176.122 174.900 -0.306 0.000 1.140 60 G CA 0.775 45.739 45.100 -0.227 0.000 0.775 60 G HN 0.403 nan 8.290 nan 0.000 0.545 61 E N -0.105 119.875 120.200 -0.365 0.000 2.107 61 E HA 0.011 4.361 4.350 -0.000 0.000 0.191 61 E C 2.415 178.503 176.600 -0.853 0.000 0.982 61 E CA 0.253 56.263 56.400 -0.651 0.000 0.809 61 E CB -0.165 29.090 29.700 -0.742 0.000 0.756 61 E HN 0.428 nan 8.360 nan 0.000 0.459 62 L N 0.166 121.063 121.223 -0.543 0.000 2.046 62 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 62 L C 2.464 179.182 176.870 -0.253 0.000 1.077 62 L CA 0.687 55.329 54.840 -0.330 0.000 0.747 62 L CB -0.271 41.701 42.059 -0.145 0.000 0.896 62 L HN 0.110 nan 8.230 nan 0.000 0.432 63 V N -0.243 119.482 119.914 -0.315 0.000 2.295 63 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 63 V C 2.123 177.885 176.094 -0.554 0.000 1.049 63 V CA 1.934 63.997 62.300 -0.394 0.000 1.024 63 V CB -0.525 31.084 31.823 -0.357 0.000 0.648 63 V HN 0.455 nan 8.190 nan 0.000 0.447 64 D N -0.998 119.155 120.400 -0.413 0.000 2.123 64 D HA -0.195 4.445 4.640 -0.000 0.000 0.196 64 D C 1.914 178.226 176.300 0.021 0.000 0.992 64 D CA 1.259 55.122 54.000 -0.228 0.000 0.833 64 D CB -0.239 40.462 40.800 -0.164 0.000 0.954 64 D HN 0.545 nan 8.370 nan 0.000 0.455 65 W N 0.870 122.086 121.300 -0.141 0.000 2.467 65 W HA 0.142 4.802 4.660 0.000 0.000 0.275 65 W C 2.265 178.701 176.519 -0.138 0.000 1.239 65 W CA -0.259 57.015 57.345 -0.118 0.000 1.266 65 W CB -0.869 28.523 29.460 -0.113 0.000 1.112 65 W HN 0.022 nan 8.180 nan 0.000 0.576 66 I N -1.065 119.538 120.570 0.054 0.000 2.286 66 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 66 I C 2.264 178.433 176.117 0.086 0.000 1.104 66 I CA 1.256 62.563 61.300 0.011 0.000 1.397 66 I CB -0.549 37.425 38.000 -0.043 0.000 1.072 66 I HN -0.005 nan 8.210 nan 0.000 0.417 67 H N 0.015 119.110 119.070 0.041 0.000 2.352 67 H HA -0.226 4.330 4.556 -0.000 0.000 0.299 67 H C 2.194 177.552 175.328 0.051 0.000 1.097 67 H CA 1.429 57.498 56.048 0.037 0.000 1.311 67 H CB 0.074 29.854 29.762 0.030 0.000 1.377 67 H HN 0.356 nan 8.280 nan 0.000 0.504 68 E N 0.944 121.257 120.200 0.188 0.000 2.038 68 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 68 E C 2.458 179.125 176.600 0.112 0.000 1.000 68 E CA 0.950 57.433 56.400 0.138 0.000 0.803 68 E CB -0.100 29.674 29.700 0.124 0.000 0.750 68 E HN 0.459 nan 8.360 nan 0.000 0.448 69 A N 1.421 124.230 122.820 -0.017 0.000 1.978 69 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 69 A C 2.165 179.812 177.584 0.106 0.000 1.170 69 A CA 1.604 53.604 52.037 -0.062 0.000 0.636 69 A CB -0.654 18.224 19.000 -0.204 0.000 0.810 69 A HN 0.281 nan 8.150 nan 0.000 0.448 70 R N -0.568 119.988 120.500 0.093 0.000 2.127 70 R HA -0.061 4.279 4.340 -0.000 0.000 0.238 70 R C 1.305 177.658 176.300 0.088 0.000 1.134 70 R CA 1.698 57.850 56.100 0.088 0.000 0.975 70 R CB -0.218 30.137 30.300 0.092 0.000 0.865 70 R HN 0.538 nan 8.270 nan 0.000 0.447 71 L N -0.763 120.523 121.223 0.106 0.000 2.672 71 L HA 0.185 4.525 4.340 -0.000 0.000 0.236 71 L C 0.921 177.847 176.870 0.094 0.000 1.092 71 L CA 0.058 54.948 54.840 0.084 0.000 0.887 71 L CB 0.329 42.429 42.059 0.068 0.000 1.168 71 L HN 0.121 nan 8.230 nan 0.000 0.502 72 N N -1.633 117.170 118.700 0.171 0.000 2.159 72 N HA 0.145 4.885 4.740 -0.000 0.000 0.217 72 N C -0.417 175.089 175.510 -0.007 0.000 1.223 72 N CA 0.053 53.171 53.050 0.114 0.000 0.896 72 N CB 1.076 39.644 38.487 0.135 0.000 1.064 72 N HN 0.272 nan 8.380 nan 0.000 0.518 73 H N -0.927 118.151 119.070 0.014 0.000 2.894 73 H HA 0.251 4.807 4.556 0.000 0.000 0.368 73 H C 0.960 176.295 175.328 0.013 0.000 1.181 73 H CA -0.956 55.099 56.048 0.011 0.000 1.146 73 H CB 1.344 31.111 29.762 0.008 0.000 1.839 73 H HN 0.057 nan 8.280 nan 0.000 0.557 74 C N -0.770 118.602 119.300 0.120 0.000 2.780 74 C HA 0.741 5.201 4.460 -0.000 0.000 0.267 74 C C 0.961 175.990 174.990 0.067 0.000 1.266 74 C CA 0.447 59.505 59.018 0.068 0.000 1.709 74 C CB -0.930 26.832 27.740 0.037 0.000 1.975 74 C HN 0.891 nan 8.230 nan 0.000 0.582 75 G N -0.112 108.740 108.800 0.087 0.000 2.466 75 G HA2 0.569 4.529 3.960 -0.000 0.000 0.291 75 G HA3 0.569 4.529 3.960 -0.000 0.000 0.291 75 G C -1.919 173.011 174.900 0.050 0.000 1.460 75 G CA -0.644 44.489 45.100 0.056 0.000 0.791 75 G HN 0.244 nan 8.290 nan 0.000 0.505 76 I N 0.275 120.859 120.570 0.024 0.000 2.498 76 I HA 0.494 4.664 4.170 -0.000 0.000 0.290 76 I C -0.568 175.547 176.117 -0.003 0.000 1.032 76 I CA -1.137 60.165 61.300 0.004 0.000 1.073 76 I CB 2.345 40.339 38.000 -0.009 0.000 1.251 76 I HN 0.212 nan 8.210 nan 0.000 0.426 77 V N 7.175 127.086 119.914 -0.005 0.000 2.417 77 V HA 0.516 4.636 4.120 -0.000 0.000 0.291 77 V C -0.378 175.685 176.094 -0.051 0.000 1.024 77 V CA -0.566 61.722 62.300 -0.019 0.000 0.861 77 V CB 2.176 34.016 31.823 0.028 0.000 0.985 77 V HN 0.532 nan 8.190 nan 0.000 0.436 78 I N 4.577 125.089 120.570 -0.097 0.000 2.534 78 I HA 0.519 4.689 4.170 -0.000 0.000 0.288 78 I C -1.146 174.850 176.117 -0.202 0.000 1.077 78 I CA -0.473 60.760 61.300 -0.112 0.000 1.051 78 I CB 2.002 39.961 38.000 -0.069 0.000 1.234 78 I HN 0.624 nan 8.210 nan 0.000 0.425 79 N N 9.197 127.785 118.700 -0.187 0.000 2.558 79 N HA 0.447 5.187 4.740 -0.000 0.000 0.242 79 N C -2.316 173.120 175.510 -0.124 0.000 0.979 79 N CA -2.409 50.491 53.050 -0.250 0.000 0.931 79 N CB 1.652 40.030 38.487 -0.181 0.000 1.122 79 N HN 0.315 nan 8.380 nan 0.000 0.508 80 P HA 0.113 nan 4.420 nan 0.000 0.241 80 P C 0.518 177.808 177.300 -0.017 0.000 1.191 80 P CA 0.557 63.648 63.100 -0.015 0.000 0.771 80 P CB 0.183 31.891 31.700 0.013 0.000 0.929 81 A N 0.737 123.539 122.820 -0.031 0.000 5.584 81 A HA -0.300 4.020 4.320 -0.000 0.000 0.303 81 A C 2.016 179.563 177.584 -0.061 0.000 1.923 81 A CA 1.808 53.832 52.037 -0.021 0.000 0.717 81 A CB -2.160 16.793 19.000 -0.077 0.000 1.281 81 A HN 0.290 nan 8.150 nan 0.000 0.379 82 A N -3.071 119.684 122.820 -0.109 0.000 2.024 82 A HA 0.089 4.409 4.320 -0.000 0.000 0.220 82 A C 1.783 179.377 177.584 0.017 0.000 1.164 82 A CA 2.543 54.566 52.037 -0.024 0.000 0.643 82 A CB -0.698 18.241 19.000 -0.102 0.000 0.806 82 A HN 1.167 nan 8.150 nan 0.000 0.451 83 Y N 0.861 121.157 120.300 -0.006 0.000 2.421 83 Y HA -0.092 4.458 4.550 -0.000 0.000 0.292 83 Y C 2.784 178.673 175.900 -0.018 0.000 1.136 83 Y CA 0.339 58.438 58.100 -0.001 0.000 1.255 83 Y CB -0.977 37.471 38.460 -0.019 0.000 0.991 83 Y HN 0.295 nan 8.280 nan 0.000 0.552 84 S N -0.671 115.027 115.700 -0.004 0.000 2.380 84 S HA -0.219 4.251 4.470 -0.000 0.000 0.229 84 S C 1.398 175.951 174.600 -0.077 0.000 1.043 84 S CA 1.764 59.889 58.200 -0.126 0.000 1.038 84 S CB -0.388 62.590 63.200 -0.371 0.000 0.872 84 S HN 0.613 nan 8.310 nan 0.000 0.456 85 H N 0.127 119.330 119.070 0.222 0.000 2.539 85 H HA 0.214 4.770 4.556 -0.000 0.000 0.269 85 H C 1.798 177.341 175.328 0.359 0.000 0.980 85 H CA 1.381 57.570 56.048 0.234 0.000 1.152 85 H CB -0.091 29.815 29.762 0.240 0.000 1.407 85 H HN 0.625 nan 8.280 nan 0.000 0.564 86 T N -3.833 110.992 114.554 0.452 0.000 3.041 86 T HA 0.124 4.474 4.350 -0.000 0.000 0.276 86 T C 0.736 175.577 174.700 0.234 0.000 0.948 86 T CA -0.294 62.044 62.100 0.398 0.000 0.885 86 T CB 0.075 69.112 68.868 0.282 0.000 1.175 86 T HN 0.008 nan 8.240 nan 0.000 0.529 87 S N 1.565 117.382 115.700 0.196 0.000 2.466 87 S HA 0.459 4.929 4.470 -0.000 0.000 0.313 87 S C 1.229 175.707 174.600 -0.202 0.000 1.078 87 S CA -0.553 57.616 58.200 -0.052 0.000 1.115 87 S CB 0.300 63.450 63.200 -0.082 0.000 1.006 87 S HN 0.256 nan 8.310 nan 0.000 0.487 88 V N 5.016 124.678 119.914 -0.420 0.000 2.515 88 V HA -0.147 3.973 4.120 -0.000 0.000 0.250 88 V C 2.653 178.619 176.094 -0.214 0.000 1.058 88 V CA 2.160 64.191 62.300 -0.449 0.000 1.064 88 V CB -1.047 30.507 31.823 -0.448 0.000 0.675 88 V HN 0.874 nan 8.190 nan 0.000 0.461 89 A N -0.086 122.625 122.820 -0.180 0.000 1.902 89 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 89 A C 2.193 179.707 177.584 -0.116 0.000 1.181 89 A CA 1.855 53.810 52.037 -0.136 0.000 0.623 89 A CB -0.481 18.425 19.000 -0.157 0.000 0.818 89 A HN 0.497 nan 8.150 nan 0.000 0.443 90 I N -0.848 119.648 120.570 -0.124 0.000 2.286 90 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 90 I C 2.397 178.491 176.117 -0.038 0.000 1.104 90 I CA 0.977 62.224 61.300 -0.088 0.000 1.397 90 I CB -0.172 37.783 38.000 -0.075 0.000 1.072 90 I HN 0.426 nan 8.210 nan 0.000 0.417 91 L N 0.895 122.103 121.223 -0.024 0.000 2.012 91 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 91 L C 1.874 178.748 176.870 0.007 0.000 1.073 91 L CA 2.098 56.947 54.840 0.015 0.000 0.748 91 L CB -0.812 41.275 42.059 0.046 0.000 0.891 91 L HN 0.166 nan 8.230 nan 0.000 0.431 92 D N -0.113 120.276 120.400 -0.018 0.000 2.144 92 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 92 D C 2.212 178.530 176.300 0.030 0.000 0.984 92 D CA 1.470 55.470 54.000 0.000 0.000 0.834 92 D CB -0.216 40.575 40.800 -0.016 0.000 0.955 92 D HN 0.534 nan 8.370 nan 0.000 0.465 93 A N 0.478 123.314 122.820 0.026 0.000 1.898 93 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 93 A C 2.331 179.956 177.584 0.067 0.000 1.181 93 A CA 0.822 52.903 52.037 0.073 0.000 0.620 93 A CB -0.739 18.237 19.000 -0.040 0.000 0.819 93 A HN 0.215 nan 8.150 nan 0.000 0.442 94 L N -0.483 120.759 121.223 0.032 0.000 2.131 94 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 94 L C 2.142 179.035 176.870 0.039 0.000 1.092 94 L CA 1.490 56.350 54.840 0.033 0.000 0.759 94 L CB -0.632 41.441 42.059 0.024 0.000 0.903 94 L HN 0.490 nan 8.230 nan 0.000 0.435 95 N N -0.883 117.840 118.700 0.038 0.000 2.453 95 N HA -0.147 4.593 4.740 -0.000 0.000 0.183 95 N C 1.616 177.146 175.510 0.034 0.000 1.041 95 N CA 1.353 54.423 53.050 0.035 0.000 0.900 95 N CB 0.075 38.581 38.487 0.031 0.000 0.961 95 N HN 0.443 nan 8.380 nan 0.000 0.443 96 T N -2.618 111.963 114.554 0.045 0.000 3.085 96 T HA 0.033 4.383 4.350 -0.000 0.000 0.263 96 T C 1.046 175.767 174.700 0.036 0.000 1.127 96 T CA 0.216 62.338 62.100 0.036 0.000 1.103 96 T CB -0.418 68.471 68.868 0.035 0.000 0.921 96 T HN 0.105 nan 8.240 nan 0.000 0.510 97 C N 3.455 122.780 119.300 0.043 0.000 2.865 97 C HA 0.318 4.778 4.460 -0.000 0.000 0.545 97 C C 0.042 175.051 174.990 0.032 0.000 1.154 97 C CA -1.676 57.367 59.018 0.041 0.000 1.375 97 C CB -2.553 25.214 27.740 0.045 0.000 1.627 97 C HN 0.536 nan 8.230 nan 0.000 0.623 98 D N 0.912 121.328 120.400 0.026 0.000 2.531 98 D HA 0.354 4.994 4.640 -0.000 0.000 0.239 98 D C 1.418 177.732 176.300 0.022 0.000 1.144 98 D CA 1.780 55.793 54.000 0.022 0.000 0.869 98 D CB 0.299 41.109 40.800 0.017 0.000 1.160 98 D HN 0.683 nan 8.370 nan 0.000 0.484 99 G N 1.730 110.543 108.800 0.020 0.000 2.189 99 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.267 99 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.267 99 G C 0.241 175.155 174.900 0.022 0.000 0.975 99 G CA 0.041 45.152 45.100 0.019 0.000 0.644 99 G HN 0.492 nan 8.290 nan 0.000 0.537 100 L N 2.476 123.715 121.223 0.026 0.000 2.349 100 L HA 0.626 4.966 4.340 -0.000 0.000 0.275 100 L C -1.683 175.202 176.870 0.025 0.000 1.115 100 L CA -1.935 52.922 54.840 0.029 0.000 0.820 100 L CB 0.641 42.722 42.059 0.036 0.000 1.135 100 L HN -0.045 nan 8.230 nan 0.000 0.445 101 P HA 0.277 nan 4.420 nan 0.000 0.279 101 P C -1.456 175.853 177.300 0.016 0.000 1.239 101 P CA -0.197 62.914 63.100 0.018 0.000 0.789 101 P CB 1.263 32.972 31.700 0.015 0.000 0.933 102 V N 3.439 123.360 119.914 0.012 0.000 2.733 102 V HA 0.384 4.504 4.120 -0.000 0.000 0.306 102 V C -0.395 175.699 176.094 -0.001 0.000 1.084 102 V CA -0.640 61.663 62.300 0.005 0.000 0.905 102 V CB 2.545 34.373 31.823 0.007 0.000 1.010 102 V HN 0.231 nan 8.190 nan 0.000 0.424 103 V N 3.411 123.318 119.914 -0.012 0.000 2.577 103 V HA 0.484 4.604 4.120 -0.000 0.000 0.303 103 V C -0.288 175.772 176.094 -0.057 0.000 1.042 103 V CA -0.600 61.689 62.300 -0.019 0.000 0.872 103 V CB 1.931 33.749 31.823 -0.008 0.000 0.998 103 V HN 0.968 nan 8.190 nan 0.000 0.423 104 E N 3.409 123.569 120.200 -0.066 0.000 2.231 104 E HA 0.709 5.059 4.350 -0.000 0.000 0.277 104 E C -1.672 174.810 176.600 -0.196 0.000 0.999 104 E CA -0.432 55.885 56.400 -0.139 0.000 0.827 104 E CB 1.990 31.643 29.700 -0.078 0.000 1.101 104 E HN 0.471 nan 8.360 nan 0.000 0.393 105 V N 4.925 124.611 119.914 -0.379 0.000 2.623 105 V HA 0.281 4.401 4.120 -0.000 0.000 0.304 105 V C -0.972 174.770 176.094 -0.585 0.000 1.054 105 V CA -0.812 61.250 62.300 -0.396 0.000 0.882 105 V CB 1.867 33.375 31.823 -0.526 0.000 1.002 105 V HN 0.717 nan 8.190 nan 0.000 0.424 106 H N 4.736 123.723 119.070 -0.138 0.000 2.489 106 H HA 0.497 5.053 4.556 0.000 0.000 0.343 106 H C 0.752 176.042 175.328 -0.062 0.000 1.086 106 H CA -0.471 55.521 56.048 -0.095 0.000 1.198 106 H CB 2.706 32.424 29.762 -0.074 0.000 1.490 106 H HN 0.511 nan 8.280 nan 0.000 0.504 107 I N 1.306 121.923 120.570 0.079 0.000 2.202 107 I HA -0.185 3.985 4.170 -0.000 0.000 0.242 107 I C 1.326 177.496 176.117 0.087 0.000 1.091 107 I CA 1.006 62.360 61.300 0.090 0.000 1.368 107 I CB 0.110 38.190 38.000 0.133 0.000 1.058 107 I HN 0.422 nan 8.210 nan 0.000 0.410 108 S N 0.736 116.491 115.700 0.092 0.000 2.672 108 S HA 0.177 4.647 4.470 -0.000 0.000 0.276 108 S C 0.062 174.676 174.600 0.023 0.000 1.207 108 S CA -0.751 57.487 58.200 0.062 0.000 1.002 108 S CB 1.359 64.600 63.200 0.068 0.000 0.998 108 S HN 0.205 nan 8.310 nan 0.000 0.542 109 N N 1.586 120.283 118.700 -0.004 0.000 2.508 109 N HA 0.105 4.845 4.740 -0.000 0.000 0.253 109 N C 1.218 176.637 175.510 -0.151 0.000 1.145 109 N CA -0.711 52.309 53.050 -0.050 0.000 0.973 109 N CB -0.405 38.080 38.487 -0.003 0.000 1.305 109 N HN 0.777 nan 8.380 nan 0.000 0.506 110 I N 0.559 120.945 120.570 -0.306 0.000 2.335 110 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 110 I C 1.117 177.005 176.117 -0.380 0.000 1.129 110 I CA 1.066 62.157 61.300 -0.349 0.000 1.402 110 I CB -0.485 37.233 38.000 -0.470 0.000 1.069 110 I HN 0.352 nan 8.210 nan 0.000 0.424 111 H N 1.776 120.729 119.070 -0.195 0.000 2.518 111 H HA -0.101 4.455 4.556 -0.000 0.000 0.292 111 H C 1.500 176.632 175.328 -0.326 0.000 1.068 111 H CA 1.303 57.120 56.048 -0.385 0.000 1.275 111 H CB -0.377 29.207 29.762 -0.296 0.000 1.375 111 H HN 0.688 nan 8.280 nan 0.000 0.563 112 Q N 0.306 120.052 119.800 -0.092 0.000 2.319 112 Q HA 0.142 4.482 4.340 -0.000 0.000 0.202 112 Q C 0.663 176.667 176.000 0.006 0.000 0.896 112 Q CA -0.071 55.715 55.803 -0.029 0.000 0.942 112 Q CB 0.933 29.660 28.738 -0.017 0.000 1.083 112 Q HN 0.376 nan 8.270 nan 0.000 0.510 113 R N 0.698 121.203 120.500 0.007 0.000 2.740 113 R HA 0.278 4.618 4.340 -0.000 0.000 0.223 113 R C -0.249 176.032 176.300 -0.031 0.000 1.362 113 R CA -0.899 55.182 56.100 -0.031 0.000 1.069 113 R CB 0.372 30.609 30.300 -0.105 0.000 1.739 113 R HN -0.011 nan 8.270 nan 0.000 0.533 114 E N 1.631 121.679 120.200 -0.254 0.000 2.604 114 E HA -0.100 4.250 4.350 -0.000 0.000 0.267 114 E C -1.834 174.343 176.600 -0.705 0.000 0.970 114 E CA -0.377 55.758 56.400 -0.441 0.000 0.956 114 E CB 0.023 29.317 29.700 -0.677 0.000 0.939 114 E HN 0.288 nan 8.360 nan 0.000 0.465 115 P HA -0.187 nan 4.420 nan 0.000 0.218 115 P C 0.713 177.643 177.300 -0.617 0.000 1.146 115 P CA 1.072 63.565 63.100 -1.012 0.000 0.813 115 P CB -0.038 31.386 31.700 -0.460 0.000 0.778 116 F N -1.071 118.687 119.950 -0.320 0.000 2.604 116 F HA 0.087 4.614 4.527 -0.000 0.000 0.298 116 F C 1.533 177.120 175.800 -0.355 0.000 1.131 116 F CA 0.438 58.297 58.000 -0.234 0.000 1.457 116 F CB -1.061 37.846 39.000 -0.154 0.000 1.095 116 F HN -0.231 nan 8.300 nan 0.000 0.574 117 R N -0.361 119.639 120.500 -0.833 0.000 2.317 117 R HA 0.123 4.463 4.340 -0.000 0.000 0.208 117 R C 1.204 177.351 176.300 -0.256 0.000 0.914 117 R CA 0.314 55.874 56.100 -0.899 0.000 1.060 117 R CB -0.582 29.270 30.300 -0.747 0.000 1.015 117 R HN 0.552 nan 8.270 nan 0.000 0.498 118 H N -1.078 117.862 119.070 -0.217 0.000 2.502 118 H HA -0.002 4.553 4.556 -0.000 0.000 0.283 118 H C 0.519 175.887 175.328 0.066 0.000 1.015 118 H CA 0.260 56.289 56.048 -0.031 0.000 1.298 118 H CB 0.309 30.094 29.762 0.039 0.000 1.411 118 H HN 0.118 nan 8.280 nan 0.000 0.556 119 H N 0.654 119.787 119.070 0.105 0.000 2.457 119 H HA 0.310 4.866 4.556 0.000 0.000 0.335 119 H C -1.053 174.354 175.328 0.132 0.000 1.115 119 H CA -0.313 55.777 56.048 0.069 0.000 1.219 119 H CB 1.973 31.718 29.762 -0.028 0.000 1.471 119 H HN 0.029 nan 8.280 nan 0.000 0.491 120 S N 4.437 119.677 115.700 -0.766 0.000 2.561 120 S HA 0.202 4.672 4.470 -0.000 0.000 0.303 120 S C 0.008 174.211 174.600 -0.661 0.000 1.110 120 S CA -0.627 57.272 58.200 -0.500 0.000 1.034 120 S CB 0.504 63.609 63.200 -0.158 0.000 1.010 120 S HN 0.585 nan 8.310 nan 0.000 0.482 121 Y N 3.300 123.459 120.300 -0.234 0.000 2.352 121 Y HA -0.053 4.497 4.550 -0.000 0.000 0.292 121 Y C 2.265 178.150 175.900 -0.025 0.000 1.136 121 Y CA 1.064 59.145 58.100 -0.032 0.000 1.227 121 Y CB -0.209 38.302 38.460 0.086 0.000 0.991 121 Y HN 0.594 nan 8.280 nan 0.000 0.545 122 V N -1.333 118.640 119.914 0.098 0.000 2.548 122 V HA -0.213 3.907 4.120 -0.000 0.000 0.249 122 V C 1.962 178.082 176.094 0.043 0.000 1.055 122 V CA 1.857 64.197 62.300 0.067 0.000 1.065 122 V CB -0.688 31.161 31.823 0.043 0.000 0.681 122 V HN 0.323 nan 8.190 nan 0.000 0.462 123 S N 0.891 116.602 115.700 0.018 0.000 2.500 123 S HA -0.223 4.247 4.470 -0.000 0.000 0.239 123 S C 1.847 176.467 174.600 0.033 0.000 0.989 123 S CA 1.314 59.528 58.200 0.023 0.000 0.951 123 S CB -0.329 62.880 63.200 0.014 0.000 0.759 123 S HN 0.886 nan 8.310 nan 0.000 0.523 124 Q N 0.679 120.510 119.800 0.052 0.000 2.389 124 Q HA 0.148 4.488 4.340 -0.000 0.000 0.204 124 Q C 1.949 177.985 176.000 0.060 0.000 0.944 124 Q CA 0.602 56.446 55.803 0.068 0.000 0.908 124 Q CB -0.121 28.678 28.738 0.102 0.000 1.002 124 Q HN 0.282 nan 8.270 nan 0.000 0.493 125 R N 1.629 122.163 120.500 0.056 0.000 2.146 125 R HA 0.278 4.618 4.340 -0.000 0.000 0.206 125 R C 0.245 176.564 176.300 0.033 0.000 1.049 125 R CA 0.836 56.963 56.100 0.044 0.000 1.029 125 R CB -0.363 29.963 30.300 0.044 0.000 0.949 125 R HN 0.217 nan 8.270 nan 0.000 0.471 126 A N 1.436 124.273 122.820 0.029 0.000 2.540 126 A HA 0.028 4.348 4.320 -0.000 0.000 0.239 126 A C 0.235 177.831 177.584 0.020 0.000 1.061 126 A CA 0.358 52.407 52.037 0.019 0.000 0.758 126 A CB 0.090 19.098 19.000 0.013 0.000 0.991 126 A HN 0.503 nan 8.150 nan 0.000 0.502 127 D N 1.644 122.054 120.400 0.015 0.000 2.183 127 D HA 0.042 4.682 4.640 -0.000 0.000 0.203 127 D C 0.944 177.252 176.300 0.015 0.000 0.969 127 D CA 1.804 55.813 54.000 0.015 0.000 0.842 127 D CB 0.227 41.035 40.800 0.012 0.000 0.957 127 D HN 0.686 nan 8.370 nan 0.000 0.484 128 G N -0.323 108.486 108.800 0.014 0.000 2.660 128 G HA2 0.500 4.460 3.960 -0.000 0.000 0.294 128 G HA3 0.500 4.460 3.960 -0.000 0.000 0.294 128 G C -1.456 173.457 174.900 0.022 0.000 1.369 128 G CA -0.390 44.721 45.100 0.018 0.000 0.912 128 G HN -0.051 nan 8.290 nan 0.000 0.479 129 V N 0.411 120.348 119.914 0.038 0.000 2.623 129 V HA 0.616 4.736 4.120 -0.000 0.000 0.304 129 V C -0.601 175.538 176.094 0.074 0.000 1.054 129 V CA -0.734 61.600 62.300 0.057 0.000 0.882 129 V CB 1.667 33.545 31.823 0.092 0.000 1.002 129 V HN 0.616 nan 8.190 nan 0.000 0.424 130 V N 3.535 123.488 119.914 0.065 0.000 2.487 130 V HA 0.920 5.040 4.120 -0.000 0.000 0.298 130 V C 0.044 176.196 176.094 0.096 0.000 1.028 130 V CA -0.266 62.088 62.300 0.091 0.000 0.860 130 V CB 1.838 33.722 31.823 0.102 0.000 0.991 130 V HN 1.080 nan 8.190 nan 0.000 0.427 131 A N 3.136 126.029 122.820 0.122 0.000 2.422 131 A HA 0.768 5.088 4.320 -0.000 0.000 0.302 131 A C 0.745 178.383 177.584 0.090 0.000 1.041 131 A CA 0.009 52.116 52.037 0.117 0.000 0.708 131 A CB 1.608 20.668 19.000 0.099 0.000 1.257 131 A HN 2.060 nan 8.150 nan 0.000 0.414 132 G N -0.055 108.788 108.800 0.072 0.000 2.168 132 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.257 132 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.257 132 G C 0.673 175.615 174.900 0.069 0.000 0.997 132 G CA 0.593 45.729 45.100 0.060 0.000 0.708 132 G HN 1.274 nan 8.290 nan 0.000 0.520 133 C N 1.052 120.396 119.300 0.074 0.000 2.525 133 C HA 0.604 5.064 4.460 -0.000 0.000 0.313 133 C C 2.017 177.011 174.990 0.008 0.000 1.311 133 C CA 0.261 59.320 59.018 0.068 0.000 1.725 133 C CB -1.538 26.275 27.740 0.121 0.000 1.926 133 C HN 1.891 nan 8.230 nan 0.000 0.595 134 G N 1.297 110.116 108.800 0.032 0.000 2.645 134 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.246 134 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.246 134 G C 0.697 175.634 174.900 0.062 0.000 1.322 134 G CA 0.367 45.492 45.100 0.042 0.000 0.898 134 G HN 0.965 nan 8.290 nan 0.000 0.573 135 V N -1.880 118.083 119.914 0.082 0.000 3.141 135 V HA 0.030 4.150 4.120 -0.000 0.000 0.265 135 V C 2.461 178.607 176.094 0.086 0.000 1.126 135 V CA 2.730 65.132 62.300 0.170 0.000 1.141 135 V CB -0.433 31.427 31.823 0.061 0.000 0.743 135 V HN 0.880 nan 8.190 nan 0.000 0.492 136 Q N 1.567 121.321 119.800 -0.076 0.000 2.170 136 Q HA -0.098 4.242 4.340 -0.000 0.000 0.203 136 Q C 2.184 177.861 176.000 -0.539 0.000 0.976 136 Q CA 1.969 57.597 55.803 -0.292 0.000 0.858 136 Q CB -0.653 27.889 28.738 -0.326 0.000 0.907 136 Q HN 0.693 nan 8.270 nan 0.000 0.433 137 G N -0.303 108.291 108.800 -0.343 0.000 2.475 137 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.220 137 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.220 137 G C 0.789 175.587 174.900 -0.170 0.000 1.125 137 G CA 0.995 45.931 45.100 -0.272 0.000 0.755 137 G HN 0.446 nan 8.290 nan 0.000 0.565 138 Y N 0.316 120.546 120.300 -0.117 0.000 2.224 138 Y HA -0.100 4.450 4.550 0.000 0.000 0.289 138 Y C 3.009 178.891 175.900 -0.031 0.000 1.146 138 Y CA 0.963 59.041 58.100 -0.035 0.000 1.182 138 Y CB -0.310 38.158 38.460 0.015 0.000 0.983 138 Y HN 0.072 nan 8.280 nan 0.000 0.524 139 V N -0.924 119.018 119.914 0.048 0.000 2.358 139 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 139 V C 1.984 178.170 176.094 0.154 0.000 1.047 139 V CA 1.444 63.772 62.300 0.046 0.000 1.035 139 V CB -0.751 31.059 31.823 -0.021 0.000 0.658 139 V HN 0.255 nan 8.190 nan 0.000 0.452 140 F N 1.632 121.619 119.950 0.062 0.000 2.171 140 F HA -0.021 4.506 4.527 -0.000 0.000 0.300 140 F C 2.420 178.227 175.800 0.013 0.000 1.090 140 F CA 0.994 59.012 58.000 0.031 0.000 1.293 140 F CB -1.716 37.297 39.000 0.021 0.000 1.013 140 F HN 0.209 nan 8.300 nan 0.000 0.486 141 G N 0.027 108.937 108.800 0.183 0.000 2.421 141 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 141 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 141 G C 1.946 176.888 174.900 0.072 0.000 1.171 141 G CA 1.184 46.336 45.100 0.088 0.000 0.775 141 G HN 0.253 nan 8.290 nan 0.000 0.543 142 V N 1.064 121.031 119.914 0.088 0.000 2.392 142 V HA -0.167 3.953 4.120 -0.000 0.000 0.249 142 V C 2.806 178.892 176.094 -0.013 0.000 1.059 142 V CA 2.115 64.448 62.300 0.054 0.000 1.051 142 V CB -0.338 31.537 31.823 0.086 0.000 0.658 142 V HN 0.436 nan 8.190 nan 0.000 0.455 143 E N -0.032 120.182 120.200 0.023 0.000 2.106 143 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 143 E C 2.353 178.911 176.600 -0.069 0.000 0.984 143 E CA 0.990 57.355 56.400 -0.059 0.000 0.806 143 E CB -0.243 29.497 29.700 0.065 0.000 0.750 143 E HN 0.364 nan 8.360 nan 0.000 0.458 144 R N 1.317 121.815 120.500 -0.003 0.000 2.075 144 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 144 R C 2.234 178.520 176.300 -0.024 0.000 1.126 144 R CA 0.895 56.990 56.100 -0.009 0.000 0.963 144 R CB -0.518 29.791 30.300 0.014 0.000 0.858 144 R HN 0.093 nan 8.270 nan 0.000 0.435 145 I N 0.625 121.183 120.570 -0.020 0.000 2.179 145 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 145 I C 2.196 178.284 176.117 -0.048 0.000 1.088 145 I CA 1.667 62.955 61.300 -0.019 0.000 1.357 145 I CB -1.499 36.501 38.000 -0.000 0.000 1.051 145 I HN 0.265 nan 8.210 nan 0.000 0.409 146 A N 0.784 123.536 122.820 -0.113 0.000 1.933 146 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 146 A C 2.541 180.061 177.584 -0.107 0.000 1.175 146 A CA 1.953 53.888 52.037 -0.170 0.000 0.628 146 A CB -0.668 18.041 19.000 -0.485 0.000 0.814 146 A HN 0.432 nan 8.150 nan 0.000 0.444 147 A N -0.592 122.174 122.820 -0.090 0.000 1.929 147 A HA 0.106 4.426 4.320 -0.000 0.000 0.216 147 A C 2.107 179.681 177.584 -0.016 0.000 1.176 147 A CA 1.260 53.276 52.037 -0.036 0.000 0.628 147 A CB -0.430 18.555 19.000 -0.025 0.000 0.816 147 A HN 0.453 nan 8.150 nan 0.000 0.444 148 L N -1.081 120.132 121.223 -0.017 0.000 2.179 148 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 148 L C 2.943 179.814 176.870 0.000 0.000 1.096 148 L CA 0.795 55.632 54.840 -0.005 0.000 0.779 148 L CB -0.349 41.709 42.059 -0.002 0.000 0.922 148 L HN 0.424 nan 8.230 nan 0.000 0.443 149 A N -0.106 122.712 122.820 -0.003 0.000 1.968 149 A HA 0.155 4.475 4.320 -0.000 0.000 0.217 149 A C 1.370 178.959 177.584 0.008 0.000 1.169 149 A CA 1.146 53.186 52.037 0.005 0.000 0.638 149 A CB -0.599 18.404 19.000 0.005 0.000 0.812 149 A HN 0.364 nan 8.150 nan 0.000 0.446 150 G N 0.000 108.804 108.800 0.007 0.000 5.446 150 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 150 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 150 G CA 0.000 45.109 45.100 0.016 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925