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 3hci_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQFDLTPPSP AQRDALIAGL SDEEQRVLLH HGTEAPFCGV FLDNKLDGVY DATA SEQUENCE TCRLCGLPLF RSNAKFDSGT GWPSFFAPYD PAHVREIRDT SYGMVRTEIV DATA SEQUENCE CARCDSHLGH VFPDGPPPTG ERHSLNSVSL AFTEDGQPLP NPLQRAGAET DATA SEQUENCE QPA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.715 174.600 0.191 0.000 1.055 2 S CA 0.000 58.338 58.200 0.230 0.000 1.107 2 S CB 0.000 63.437 63.200 0.395 0.000 0.593 3 Q N 1.851 121.777 119.800 0.209 0.000 2.444 3 Q HA 0.191 4.532 4.340 0.000 0.000 0.206 3 Q C -0.675 175.210 176.000 -0.192 0.000 0.948 3 Q CA 0.696 56.488 55.803 -0.020 0.000 0.946 3 Q CB 0.027 28.689 28.738 -0.127 0.000 1.027 3 Q HN 0.585 nan 8.270 nan 0.000 0.513 4 F N 0.432 120.426 119.950 0.073 0.000 2.458 4 F HA 0.181 4.708 4.527 -0.000 0.000 0.330 4 F C 0.397 176.166 175.800 -0.050 0.000 1.082 4 F CA -1.458 56.532 58.000 -0.017 0.000 0.995 4 F CB 1.093 40.030 39.000 -0.104 0.000 1.170 4 F HN -0.194 nan 8.300 nan 0.000 0.478 5 D N 3.159 123.616 120.400 0.094 0.000 2.359 5 D HA 0.131 4.771 4.640 0.000 0.000 0.250 5 D C 0.363 176.664 176.300 0.002 0.000 1.264 5 D CA 0.305 54.323 54.000 0.029 0.000 0.911 5 D CB 0.514 41.315 40.800 0.002 0.000 1.056 5 D HN 0.499 nan 8.370 nan 0.000 0.499 6 L N 3.004 124.218 121.223 -0.016 0.000 2.629 6 L HA 0.094 4.434 4.340 0.000 0.000 0.230 6 L C 0.682 177.520 176.870 -0.053 0.000 1.151 6 L CA -0.035 54.766 54.840 -0.064 0.000 0.924 6 L CB -0.297 41.726 42.059 -0.061 0.000 1.137 6 L HN 0.234 nan 8.230 nan 0.000 0.457 7 T N 1.715 116.247 114.554 -0.036 0.000 2.829 7 T HA 0.121 4.471 4.350 0.000 0.000 0.293 7 T C -2.191 172.485 174.700 -0.040 0.000 0.970 7 T CA -0.964 61.117 62.100 -0.031 0.000 1.168 7 T CB 0.212 69.067 68.868 -0.023 0.000 0.911 7 T HN -0.045 nan 8.240 nan 0.000 0.535 8 P HA 0.106 nan 4.420 nan 0.000 0.265 8 P C -2.153 175.125 177.300 -0.036 0.000 1.187 8 P CA -1.090 61.984 63.100 -0.042 0.000 0.766 8 P CB -0.384 31.295 31.700 -0.035 0.000 0.820 9 P HA 0.012 nan 4.420 nan 0.000 0.269 9 P C -0.134 177.150 177.300 -0.026 0.000 1.209 9 P CA 0.020 63.101 63.100 -0.032 0.000 0.776 9 P CB 0.401 32.080 31.700 -0.035 0.000 0.876 10 S N 2.474 118.161 115.700 -0.021 0.000 2.600 10 S HA 0.200 4.670 4.470 0.000 0.000 0.265 10 S C -1.593 172.998 174.600 -0.016 0.000 1.325 10 S CA -0.913 57.277 58.200 -0.017 0.000 1.002 10 S CB -0.184 63.007 63.200 -0.014 0.000 0.921 10 S HN 0.239 nan 8.310 nan 0.000 0.554 11 P HA -0.168 nan 4.420 nan 0.000 0.217 11 P C 1.560 178.853 177.300 -0.011 0.000 1.151 11 P CA 2.167 65.260 63.100 -0.012 0.000 0.849 11 P CB -0.271 31.424 31.700 -0.008 0.000 0.787 12 A N -0.851 121.963 122.820 -0.010 0.000 1.858 12 A HA -0.257 4.063 4.320 0.000 0.000 0.216 12 A C 2.285 179.863 177.584 -0.010 0.000 1.190 12 A CA 1.799 53.831 52.037 -0.009 0.000 0.617 12 A CB -1.413 17.582 19.000 -0.007 0.000 0.827 12 A HN 0.099 nan 8.150 nan 0.000 0.443 13 Q N -0.697 119.095 119.800 -0.013 0.000 2.124 13 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 13 Q C 2.203 178.192 176.000 -0.018 0.000 0.977 13 Q CA 1.762 57.556 55.803 -0.016 0.000 0.850 13 Q CB -0.329 28.397 28.738 -0.019 0.000 0.901 13 Q HN 0.687 nan 8.270 nan 0.000 0.429 14 R N 0.339 120.827 120.500 -0.020 0.000 2.082 14 R HA -0.174 4.166 4.340 0.000 0.000 0.234 14 R C 1.164 177.453 176.300 -0.018 0.000 1.136 14 R CA 1.878 57.964 56.100 -0.023 0.000 0.935 14 R CB -0.154 30.131 30.300 -0.025 0.000 0.842 14 R HN 0.256 nan 8.270 nan 0.000 0.430 15 D N 0.148 120.540 120.400 -0.013 0.000 2.178 15 D HA -0.113 4.527 4.640 0.000 0.000 0.201 15 D C 1.699 177.996 176.300 -0.005 0.000 0.980 15 D CA 1.323 55.319 54.000 -0.007 0.000 0.842 15 D CB -0.277 40.521 40.800 -0.003 0.000 0.948 15 D HN 0.399 nan 8.370 nan 0.000 0.472 16 A N 0.634 123.451 122.820 -0.007 0.000 1.908 16 A HA -0.134 4.186 4.320 0.000 0.000 0.218 16 A C 2.340 179.921 177.584 -0.005 0.000 1.181 16 A CA 1.025 53.059 52.037 -0.005 0.000 0.627 16 A CB -0.699 18.297 19.000 -0.007 0.000 0.818 16 A HN 0.218 nan 8.150 nan 0.000 0.445 17 L N -0.890 120.327 121.223 -0.009 0.000 2.095 17 L HA -0.050 4.290 4.340 0.000 0.000 0.204 17 L C 2.435 179.302 176.870 -0.005 0.000 1.080 17 L CA 0.792 55.627 54.840 -0.009 0.000 0.759 17 L CB -0.477 41.572 42.059 -0.017 0.000 0.914 17 L HN 0.323 nan 8.230 nan 0.000 0.439 18 I N 0.460 121.026 120.570 -0.008 0.000 2.208 18 I HA -0.320 3.850 4.170 0.000 0.000 0.245 18 I C 2.803 178.924 176.117 0.007 0.000 1.097 18 I CA 1.232 62.530 61.300 -0.003 0.000 1.363 18 I CB -0.436 37.559 38.000 -0.008 0.000 1.051 18 I HN 0.222 nan 8.210 nan 0.000 0.413 19 A N 0.689 123.513 122.820 0.007 0.000 1.978 19 A HA -0.159 4.161 4.320 0.000 0.000 0.220 19 A C 2.225 179.816 177.584 0.013 0.000 1.170 19 A CA 1.861 53.904 52.037 0.011 0.000 0.636 19 A CB -1.216 17.789 19.000 0.008 0.000 0.810 19 A HN 0.501 nan 8.150 nan 0.000 0.448 20 G N -1.631 107.176 108.800 0.011 0.000 3.124 20 G HA2 0.386 4.346 3.960 0.000 0.000 0.212 20 G HA3 0.386 4.346 3.960 0.000 0.000 0.212 20 G C 0.090 175.002 174.900 0.019 0.000 1.181 20 G CA -0.086 45.023 45.100 0.014 0.000 0.803 20 G HN 0.294 nan 8.290 nan 0.000 0.529 21 L N 0.921 122.157 121.223 0.021 0.000 2.325 21 L HA 0.486 4.826 4.340 0.000 0.000 0.278 21 L C 0.622 177.512 176.870 0.033 0.000 1.023 21 L CA -0.234 54.623 54.840 0.028 0.000 0.811 21 L CB 1.827 43.901 42.059 0.025 0.000 1.249 21 L HN -0.064 nan 8.230 nan 0.000 0.431 22 S N 1.429 117.152 115.700 0.038 0.000 2.580 22 S HA -0.052 4.418 4.470 0.000 0.000 0.261 22 S C 0.663 175.290 174.600 0.046 0.000 1.366 22 S CA -0.379 57.845 58.200 0.040 0.000 0.996 22 S CB 0.327 63.553 63.200 0.042 0.000 0.902 22 S HN 0.682 nan 8.310 nan 0.000 0.566 23 D N 1.049 121.475 120.400 0.043 0.000 2.084 23 D HA -0.102 4.538 4.640 0.000 0.000 0.194 23 D C 1.981 178.318 176.300 0.061 0.000 0.990 23 D CA 1.325 55.353 54.000 0.048 0.000 0.826 23 D CB -0.204 40.618 40.800 0.037 0.000 0.971 23 D HN 0.638 nan 8.370 nan 0.000 0.453 24 E N 0.903 121.137 120.200 0.057 0.000 2.106 24 E HA -0.138 4.212 4.350 0.000 0.000 0.192 24 E C 1.776 178.423 176.600 0.079 0.000 0.984 24 E CA 1.193 57.634 56.400 0.068 0.000 0.806 24 E CB -0.099 29.638 29.700 0.061 0.000 0.750 24 E HN 0.298 nan 8.360 nan 0.000 0.458 25 E N -0.083 120.159 120.200 0.070 0.000 2.110 25 E HA -0.214 4.136 4.350 0.000 0.000 0.193 25 E C 2.198 178.839 176.600 0.069 0.000 0.988 25 E CA 1.147 57.589 56.400 0.071 0.000 0.804 25 E CB -0.055 29.681 29.700 0.060 0.000 0.745 25 E HN 0.403 nan 8.360 nan 0.000 0.458 26 Q N 0.131 119.977 119.800 0.076 0.000 2.079 26 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 26 Q C 2.257 178.353 176.000 0.161 0.000 0.974 26 Q CA 0.926 56.786 55.803 0.095 0.000 0.840 26 Q CB -0.070 28.739 28.738 0.118 0.000 0.898 26 Q HN 0.126 nan 8.270 nan 0.000 0.430 27 R N 0.120 120.717 120.500 0.161 0.000 2.091 27 R HA -0.152 4.188 4.340 0.000 0.000 0.238 27 R C 2.024 178.411 176.300 0.146 0.000 1.136 27 R CA 1.418 57.624 56.100 0.176 0.000 0.959 27 R CB -0.037 30.331 30.300 0.113 0.000 0.856 27 R HN 0.107 nan 8.270 nan 0.000 0.437 28 V N 0.917 120.901 119.914 0.117 0.000 2.273 28 V HA -0.188 3.932 4.120 0.000 0.000 0.242 28 V C 2.367 178.524 176.094 0.105 0.000 1.035 28 V CA 1.489 63.867 62.300 0.130 0.000 1.013 28 V CB -0.413 31.501 31.823 0.151 0.000 0.652 28 V HN 0.282 nan 8.190 nan 0.000 0.452 29 L N -0.582 120.677 121.223 0.060 0.000 2.056 29 L HA -0.116 4.224 4.340 0.000 0.000 0.207 29 L C 2.110 178.919 176.870 -0.102 0.000 1.078 29 L CA 1.589 56.434 54.840 0.007 0.000 0.749 29 L CB -0.293 41.763 42.059 -0.004 0.000 0.901 29 L HN 0.290 nan 8.230 nan 0.000 0.433 30 L N -2.122 118.996 121.223 -0.174 0.000 2.616 30 L HA 0.090 4.430 4.340 0.000 0.000 0.229 30 L C 0.828 177.288 176.870 -0.684 0.000 1.110 30 L CA -0.001 54.593 54.840 -0.411 0.000 0.884 30 L CB 0.089 41.882 42.059 -0.444 0.000 1.115 30 L HN 0.310 nan 8.230 nan 0.000 0.481 31 H N -0.780 118.237 119.070 -0.089 0.000 2.665 31 H HA 0.238 4.794 4.556 0.000 0.000 0.248 31 H C -0.076 175.255 175.328 0.006 0.000 1.175 31 H CA -0.331 55.709 56.048 -0.015 0.000 0.952 31 H CB 0.293 30.071 29.762 0.026 0.000 1.883 31 H HN 0.261 nan 8.280 nan 0.000 0.623 32 H N -0.848 118.134 119.070 -0.147 0.000 3.047 32 H HA -0.135 4.421 4.556 -0.000 0.000 0.263 32 H C 1.131 176.226 175.328 -0.389 0.000 1.168 32 H CA 0.902 56.647 56.048 -0.505 0.000 1.152 32 H CB -1.311 28.278 29.762 -0.288 0.000 1.278 32 H HN 0.549 nan 8.280 nan 0.000 0.339 33 G N 0.347 109.122 108.800 -0.041 0.000 2.667 33 G HA2 0.383 4.343 3.960 0.000 0.000 0.250 33 G HA3 0.383 4.343 3.960 0.000 0.000 0.250 33 G C 0.004 174.976 174.900 0.120 0.000 1.212 33 G CA 0.322 45.467 45.100 0.075 0.000 0.874 33 G HN 0.177 nan 8.290 nan 0.000 0.561 34 T N 0.885 115.529 114.554 0.150 0.000 2.848 34 T HA 0.326 4.676 4.350 0.000 0.000 0.285 34 T C -0.145 174.696 174.700 0.234 0.000 0.995 34 T CA -0.478 61.725 62.100 0.171 0.000 0.970 34 T CB 1.852 70.793 68.868 0.121 0.000 0.976 34 T HN 0.576 nan 8.240 nan 0.000 0.441 35 E N 1.508 121.886 120.200 0.297 0.000 2.437 35 E HA 0.294 4.644 4.350 0.000 0.000 0.263 35 E C 0.341 177.169 176.600 0.380 0.000 1.030 35 E CA -0.340 56.254 56.400 0.324 0.000 0.934 35 E CB 0.494 30.418 29.700 0.374 0.000 0.943 35 E HN 0.744 nan 8.360 nan 0.000 0.444 36 A N 5.018 127.963 122.820 0.208 0.000 2.524 36 A HA 0.147 4.467 4.320 0.000 0.000 0.250 36 A C -2.012 175.562 177.584 -0.017 0.000 1.078 36 A CA -1.153 50.959 52.037 0.126 0.000 0.761 36 A CB -0.295 18.750 19.000 0.074 0.000 1.012 36 A HN 0.302 nan 8.150 nan 0.000 0.500 37 P HA 0.237 nan 4.420 nan 0.000 0.269 37 P C -0.034 177.043 177.300 -0.372 0.000 1.209 37 P CA 0.214 62.786 63.100 -0.880 0.000 0.776 37 P CB 0.055 31.024 31.700 -1.218 0.000 0.876 38 F N -1.510 118.156 119.950 -0.474 0.000 2.656 38 F HA -0.247 4.280 4.527 0.000 0.000 0.381 38 F C 1.390 177.083 175.800 -0.177 0.000 0.603 38 F CA 0.641 58.476 58.000 -0.276 0.000 1.335 38 F CB -2.619 36.244 39.000 -0.228 0.000 1.836 38 F HN 0.265 nan 8.300 nan 0.000 0.290 39 C N -0.197 119.071 119.300 -0.054 0.000 3.230 39 C HA 0.548 5.008 4.460 0.000 0.000 0.300 39 C C 1.931 176.899 174.990 -0.036 0.000 1.292 39 C CA 0.096 59.102 59.018 -0.021 0.000 1.707 39 C CB -0.622 27.117 27.740 -0.002 0.000 2.181 39 C HN 0.644 nan 8.230 nan 0.000 0.655 40 G N 1.284 110.054 108.800 -0.050 0.000 2.406 40 G HA2 0.352 4.312 3.960 0.000 0.000 0.251 40 G HA3 0.352 4.312 3.960 0.000 0.000 0.251 40 G C 1.195 176.037 174.900 -0.097 0.000 1.271 40 G CA 0.501 45.578 45.100 -0.038 0.000 0.859 40 G HN 0.436 nan 8.290 nan 0.000 0.540 41 V N 0.674 120.462 119.914 -0.210 0.000 2.469 41 V HA -0.146 3.974 4.120 0.000 0.000 0.251 41 V C 1.930 177.841 176.094 -0.306 0.000 1.064 41 V CA 1.387 63.486 62.300 -0.336 0.000 1.066 41 V CB -0.886 30.608 31.823 -0.548 0.000 0.667 41 V HN 0.513 nan 8.190 nan 0.000 0.461 42 F N -0.242 119.723 119.950 0.025 0.000 2.765 42 F HA 0.370 4.897 4.527 0.000 0.000 0.302 42 F C 1.775 177.532 175.800 -0.071 0.000 1.111 42 F CA -0.252 57.760 58.000 0.021 0.000 1.359 42 F CB -0.503 38.577 39.000 0.134 0.000 1.097 42 F HN 0.124 nan 8.300 nan 0.000 0.577 43 L N -0.040 121.203 121.223 0.035 0.000 2.013 43 L HA -0.152 4.188 4.340 0.000 0.000 0.212 43 L C 0.389 177.215 176.870 -0.074 0.000 1.073 43 L CA 1.987 56.787 54.840 -0.067 0.000 0.753 43 L CB -0.332 41.663 42.059 -0.107 0.000 0.890 43 L HN -0.090 nan 8.230 nan 0.000 0.432 44 D N 0.123 120.503 120.400 -0.033 0.000 2.471 44 D HA 0.288 4.928 4.640 0.000 0.000 0.245 44 D C -1.002 175.297 176.300 -0.001 0.000 1.116 44 D CA -0.119 53.865 54.000 -0.026 0.000 0.853 44 D CB 0.877 41.664 40.800 -0.021 0.000 1.123 44 D HN 0.115 nan 8.370 nan 0.000 0.540 45 N N 2.340 121.040 118.700 0.001 0.000 2.594 45 N HA -0.009 4.731 4.740 0.000 0.000 0.280 45 N C 0.559 176.052 175.510 -0.028 0.000 1.156 45 N CA -0.396 52.647 53.050 -0.012 0.000 0.831 45 N CB 1.537 40.041 38.487 0.028 0.000 1.379 45 N HN 0.106 nan 8.380 nan 0.000 0.536 46 K N 2.914 123.304 120.400 -0.016 0.000 2.147 46 K HA 0.030 4.350 4.320 0.000 0.000 0.205 46 K C 0.144 176.766 176.600 0.037 0.000 1.049 46 K CA 0.666 56.962 56.287 0.015 0.000 0.936 46 K CB -0.015 32.499 32.500 0.023 0.000 0.722 46 K HN 0.590 nan 8.250 nan 0.000 0.446 47 L N 2.751 123.979 121.223 0.008 0.000 2.461 47 L HA 0.010 4.350 4.340 0.000 0.000 0.272 47 L C 0.105 177.125 176.870 0.250 0.000 1.197 47 L CA -0.301 54.612 54.840 0.122 0.000 0.836 47 L CB 0.179 42.349 42.059 0.184 0.000 1.105 47 L HN 0.026 nan 8.230 nan 0.000 0.477 48 D N 1.769 122.321 120.400 0.254 0.000 2.304 48 D HA 0.586 5.226 4.640 0.000 0.000 0.250 48 D C 0.442 176.894 176.300 0.254 0.000 1.107 48 D CA 0.416 54.559 54.000 0.238 0.000 0.885 48 D CB 1.739 42.624 40.800 0.142 0.000 1.192 48 D HN 0.751 nan 8.370 nan 0.000 0.436 49 G N -0.129 108.790 108.800 0.200 0.000 2.352 49 G HA2 0.226 4.186 3.960 0.000 0.000 0.283 49 G HA3 0.226 4.186 3.960 0.000 0.000 0.283 49 G C -1.694 173.175 174.900 -0.052 0.000 1.308 49 G CA -0.724 44.334 45.100 -0.070 0.000 0.892 49 G HN 0.372 nan 8.290 nan 0.000 0.504 50 V N 0.461 120.176 119.914 -0.332 0.000 2.513 50 V HA 0.565 4.685 4.120 0.000 0.000 0.299 50 V C -1.009 174.888 176.094 -0.328 0.000 1.035 50 V CA -0.631 61.577 62.300 -0.153 0.000 0.889 50 V CB 1.394 33.161 31.823 -0.094 0.000 0.988 50 V HN 0.578 nan 8.190 nan 0.000 0.440 51 Y N 2.775 123.071 120.300 -0.007 0.000 2.383 51 Y HA 0.472 5.022 4.550 -0.000 0.000 0.344 51 Y C 1.080 176.888 175.900 -0.153 0.000 0.986 51 Y CA -0.451 57.610 58.100 -0.065 0.000 1.175 51 Y CB 1.311 39.727 38.460 -0.074 0.000 1.152 51 Y HN 0.733 nan 8.280 nan 0.000 0.511 52 T N -0.678 113.838 114.554 -0.063 0.000 2.943 52 T HA 0.255 4.605 4.350 0.000 0.000 0.284 52 T C -0.080 174.577 174.700 -0.072 0.000 1.015 52 T CA -1.032 60.989 62.100 -0.133 0.000 1.042 52 T CB 1.221 69.993 68.868 -0.160 0.000 1.055 52 T HN 0.772 nan 8.240 nan 0.000 0.500 53 C N 2.890 122.118 119.300 -0.119 0.000 2.633 53 C HA 0.282 4.742 4.460 0.000 0.000 0.415 53 C C 2.170 177.136 174.990 -0.039 0.000 1.393 53 C CA -0.172 58.797 59.018 -0.080 0.000 1.700 53 C CB -0.673 26.991 27.740 -0.128 0.000 2.541 53 C HN 1.107 nan 8.230 nan 0.000 0.603 54 R N 3.633 124.137 120.500 0.008 0.000 2.152 54 R HA -0.057 4.283 4.340 0.000 0.000 0.232 54 R C 1.477 177.781 176.300 0.007 0.000 1.117 54 R CA 1.839 57.961 56.100 0.036 0.000 0.981 54 R CB -0.503 29.844 30.300 0.079 0.000 0.870 54 R HN 0.827 nan 8.270 nan 0.000 0.451 55 L N -0.521 120.692 121.223 -0.017 0.000 2.062 55 L HA 0.008 4.348 4.340 0.000 0.000 0.202 55 L C 2.010 178.856 176.870 -0.041 0.000 1.079 55 L CA 1.912 56.735 54.840 -0.027 0.000 0.755 55 L CB -0.486 41.550 42.059 -0.038 0.000 0.913 55 L HN 0.471 nan 8.230 nan 0.000 0.445 56 C N -1.790 117.472 119.300 -0.064 0.000 3.038 56 C HA 0.650 5.110 4.460 0.000 0.000 0.279 56 C C 1.713 176.647 174.990 -0.093 0.000 1.276 56 C CA -0.102 58.871 59.018 -0.075 0.000 1.697 56 C CB -0.523 27.164 27.740 -0.089 0.000 2.032 56 C HN 0.830 nan 8.230 nan 0.000 0.636 57 G N 1.028 109.767 108.800 -0.101 0.000 2.179 57 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 57 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 57 G C -0.121 174.657 174.900 -0.202 0.000 0.977 57 G CA 0.349 45.378 45.100 -0.118 0.000 0.641 57 G HN 0.873 nan 8.290 nan 0.000 0.533 58 L N 2.577 123.643 121.223 -0.260 0.000 2.559 58 L HA 0.457 4.797 4.340 0.000 0.000 0.274 58 L C -1.687 174.871 176.870 -0.519 0.000 1.205 58 L CA -1.225 53.346 54.840 -0.448 0.000 0.907 58 L CB 0.165 41.949 42.059 -0.458 0.000 1.153 58 L HN -0.043 nan 8.230 nan 0.000 0.490 59 P HA 0.024 nan 4.420 nan 0.000 0.263 59 P C 0.035 176.951 177.300 -0.639 0.000 1.195 59 P CA 0.438 63.045 63.100 -0.822 0.000 0.762 59 P CB 0.547 31.312 31.700 -1.557 0.000 0.799 60 L N 2.121 123.077 121.223 -0.446 0.000 2.515 60 L HA 0.316 4.656 4.340 0.000 0.000 0.202 60 L C 0.205 176.524 176.870 -0.918 0.000 1.056 60 L CA 0.546 55.038 54.840 -0.580 0.000 0.847 60 L CB 0.094 41.898 42.059 -0.425 0.000 1.131 60 L HN 0.241 nan 8.230 nan 0.000 0.484 61 F N -0.488 119.297 119.950 -0.275 0.000 2.591 61 F HA 0.468 4.995 4.527 -0.000 0.000 0.309 61 F C -0.019 175.744 175.800 -0.061 0.000 1.098 61 F CA -0.818 56.931 58.000 -0.418 0.000 0.937 61 F CB 1.473 39.622 39.000 -1.419 0.000 1.250 61 F HN -0.265 nan 8.300 nan 0.000 0.447 62 R N 0.419 121.035 120.500 0.192 0.000 2.459 62 R HA 0.314 4.654 4.340 0.000 0.000 0.281 62 R C 1.103 177.656 176.300 0.422 0.000 1.050 62 R CA 0.116 56.369 56.100 0.255 0.000 1.055 62 R CB 1.424 31.773 30.300 0.083 0.000 1.045 62 R HN 0.874 nan 8.270 nan 0.000 0.495 63 S N 1.347 117.329 115.700 0.469 0.000 2.399 63 S HA -0.200 4.270 4.470 0.000 0.000 0.231 63 S C 1.330 176.105 174.600 0.292 0.000 1.022 63 S CA 1.556 60.061 58.200 0.509 0.000 0.983 63 S CB -0.398 63.072 63.200 0.451 0.000 0.803 63 S HN 0.803 nan 8.310 nan 0.000 0.480 64 N N 2.547 121.369 118.700 0.204 0.000 2.573 64 N HA 0.119 4.859 4.740 0.000 0.000 0.187 64 N C 1.038 176.604 175.510 0.094 0.000 1.107 64 N CA 0.952 54.093 53.050 0.151 0.000 0.918 64 N CB -0.427 38.136 38.487 0.127 0.000 0.966 64 N HN 0.588 nan 8.380 nan 0.000 0.448 65 A N -0.851 121.956 122.820 -0.022 0.000 2.390 65 A HA 0.165 4.485 4.320 0.000 0.000 0.232 65 A C 0.595 178.061 177.584 -0.196 0.000 1.233 65 A CA -0.474 51.222 52.037 -0.568 0.000 0.907 65 A CB -0.093 18.532 19.000 -0.625 0.000 0.967 65 A HN 0.235 nan 8.150 nan 0.000 0.512 66 K N 0.613 121.026 120.400 0.022 0.000 2.298 66 K HA 0.481 4.801 4.320 0.000 0.000 0.280 66 K C -0.723 175.876 176.600 -0.002 0.000 1.032 66 K CA -0.244 55.850 56.287 -0.321 0.000 0.958 66 K CB 0.315 32.569 32.500 -0.410 0.000 0.978 66 K HN 0.360 nan 8.250 nan 0.000 0.472 67 F N 0.145 119.946 119.950 -0.249 0.000 2.685 67 F HA 0.439 4.966 4.527 0.000 0.000 0.315 67 F C -1.413 174.310 175.800 -0.128 0.000 1.126 67 F CA -1.304 56.646 58.000 -0.083 0.000 0.950 67 F CB 1.099 40.140 39.000 0.068 0.000 1.360 67 F HN 0.280 nan 8.300 nan 0.000 0.469 68 D N 1.376 121.791 120.400 0.026 0.000 2.359 68 D HA 0.226 4.866 4.640 0.000 0.000 0.230 68 D C 0.574 176.900 176.300 0.042 0.000 1.118 68 D CA 0.026 53.975 54.000 -0.085 0.000 0.844 68 D CB 1.741 42.537 40.800 -0.007 0.000 1.059 68 D HN 0.699 nan 8.370 nan 0.000 0.493 69 S N 1.005 116.619 115.700 -0.143 0.000 2.501 69 S HA 0.175 4.645 4.470 0.000 0.000 0.220 69 S C 1.652 176.280 174.600 0.047 0.000 0.997 69 S CA 0.304 58.537 58.200 0.055 0.000 0.919 69 S CB 0.303 63.468 63.200 -0.058 0.000 0.778 69 S HN 0.661 nan 8.310 nan 0.000 0.523 70 G N 1.204 109.996 108.800 -0.012 0.000 2.157 70 G HA2 -0.316 3.644 3.960 0.000 0.000 0.248 70 G HA3 -0.316 3.644 3.960 0.000 0.000 0.248 70 G C 0.815 175.713 174.900 -0.004 0.000 0.979 70 G CA 0.918 46.038 45.100 0.033 0.000 0.650 70 G HN 0.975 nan 8.290 nan 0.000 0.529 71 T N -3.109 111.357 114.554 -0.147 0.000 3.051 71 T HA 0.446 4.796 4.350 0.000 0.000 0.255 71 T C 2.347 176.534 174.700 -0.855 0.000 1.085 71 T CA 1.743 63.717 62.100 -0.211 0.000 1.109 71 T CB 0.458 69.367 68.868 0.067 0.000 0.921 71 T HN 2.147 nan 8.240 nan 0.000 0.488 72 G N 0.008 108.086 108.800 -1.202 0.000 2.179 72 G HA2 -0.138 3.822 3.960 0.000 0.000 0.220 72 G HA3 -0.138 3.822 3.960 0.000 0.000 0.220 72 G C -0.194 173.959 174.900 -1.246 0.000 0.990 72 G CA -0.305 43.583 45.100 -2.020 0.000 0.646 72 G HN 0.460 nan 8.290 nan 0.000 0.517 73 W N 0.915 121.948 121.300 -0.445 0.000 2.689 73 W HA 0.502 5.162 4.660 -0.000 0.000 0.340 73 W C -2.137 174.195 176.519 -0.312 0.000 1.060 73 W CA -2.423 54.753 57.345 -0.282 0.000 1.218 73 W CB 1.325 30.678 29.460 -0.179 0.000 1.410 73 W HN -0.067 nan 8.180 nan 0.000 0.528 74 P HA 0.029 nan 4.420 nan 0.000 0.265 74 P C -0.432 176.624 177.300 -0.406 0.000 1.193 74 P CA 0.514 63.446 63.100 -0.280 0.000 0.765 74 P CB 0.897 32.493 31.700 -0.173 0.000 0.823 75 S N 2.103 117.320 115.700 -0.805 0.000 2.547 75 S HA 0.696 5.166 4.470 0.000 0.000 0.281 75 S C -0.842 173.097 174.600 -1.102 0.000 1.118 75 S CA -0.339 57.369 58.200 -0.820 0.000 0.947 75 S CB 0.848 63.453 63.200 -0.992 0.000 1.053 75 S HN 0.259 nan 8.310 nan 0.000 0.482 76 F N 1.455 121.209 119.950 -0.328 0.000 2.563 76 F HA 0.433 4.960 4.527 -0.000 0.000 0.316 76 F C 0.787 176.824 175.800 0.396 0.000 1.076 76 F CA -1.322 56.629 58.000 -0.081 0.000 0.921 76 F CB 1.104 39.855 39.000 -0.414 0.000 1.209 76 F HN 0.743 nan 8.300 nan 0.000 0.462 77 F N 0.241 120.579 119.950 0.646 0.000 2.743 77 F HA 0.716 5.243 4.527 -0.000 0.000 0.297 77 F C 0.426 176.480 175.800 0.424 0.000 1.131 77 F CA 0.063 58.335 58.000 0.453 0.000 1.426 77 F CB -0.104 38.977 39.000 0.135 0.000 1.116 77 F HN 0.312 nan 8.300 nan 0.000 0.583 78 A N 0.889 123.862 122.820 0.255 0.000 2.574 78 A HA 0.661 4.981 4.320 0.000 0.000 0.297 78 A C -2.915 174.683 177.584 0.023 0.000 1.062 78 A CA -1.663 50.491 52.037 0.195 0.000 0.686 78 A CB 0.879 20.001 19.000 0.204 0.000 1.285 78 A HN -0.053 nan 8.150 nan 0.000 0.403 79 P HA 0.183 nan 4.420 nan 0.000 0.276 79 P C 0.391 177.496 177.300 -0.326 0.000 1.252 79 P CA -0.170 62.614 63.100 -0.526 0.000 0.802 79 P CB 0.578 31.917 31.700 -0.600 0.000 1.035 80 Y N 0.152 120.125 120.300 -0.544 0.000 2.139 80 Y HA -0.184 4.366 4.550 0.000 0.000 0.282 80 Y C 0.720 176.381 175.900 -0.399 0.000 1.179 80 Y CA 2.079 59.944 58.100 -0.392 0.000 1.161 80 Y CB 0.289 38.496 38.460 -0.421 0.000 0.970 80 Y HN 0.334 nan 8.280 nan 0.000 0.511 81 D N -2.879 117.345 120.400 -0.293 0.000 2.886 81 D HA 0.136 4.776 4.640 0.000 0.000 0.216 81 D C -2.436 173.722 176.300 -0.236 0.000 1.256 81 D CA -1.503 52.294 54.000 -0.338 0.000 0.844 81 D CB 2.055 42.472 40.800 -0.637 0.000 1.669 81 D HN -0.199 nan 8.370 nan 0.000 0.513 82 P HA -0.082 nan 4.420 nan 0.000 0.216 82 P C 0.966 178.254 177.300 -0.020 0.000 1.150 82 P CA 1.409 64.478 63.100 -0.051 0.000 0.843 82 P CB 0.217 31.909 31.700 -0.014 0.000 0.787 83 A N -1.689 121.138 122.820 0.012 0.000 2.167 83 A HA -0.136 4.184 4.320 0.000 0.000 0.214 83 A C 1.812 179.477 177.584 0.135 0.000 1.151 83 A CA 0.872 52.956 52.037 0.079 0.000 0.735 83 A CB -1.394 17.674 19.000 0.113 0.000 0.802 83 A HN 0.331 nan 8.150 nan 0.000 0.467 84 H N -1.605 117.391 119.070 -0.124 0.000 2.512 84 H HA 0.169 4.725 4.556 0.000 0.000 0.279 84 H C -0.452 174.741 175.328 -0.225 0.000 0.999 84 H CA 0.374 56.300 56.048 -0.203 0.000 1.283 84 H CB 0.479 30.062 29.762 -0.299 0.000 1.421 84 H HN 0.246 nan 8.280 nan 0.000 0.554 85 V N 1.731 121.597 119.914 -0.080 0.000 2.444 85 V HA 0.254 4.374 4.120 0.000 0.000 0.294 85 V C -0.104 175.975 176.094 -0.026 0.000 1.022 85 V CA -0.776 61.462 62.300 -0.104 0.000 0.850 85 V CB 2.304 34.017 31.823 -0.183 0.000 0.992 85 V HN 0.173 nan 8.190 nan 0.000 0.426 86 R N 2.939 123.426 120.500 -0.021 0.000 2.460 86 R HA 0.518 4.858 4.340 0.000 0.000 0.303 86 R C -0.399 175.906 176.300 0.008 0.000 0.968 86 R CA -0.538 55.560 56.100 -0.003 0.000 0.889 86 R CB 1.391 31.684 30.300 -0.013 0.000 1.123 86 R HN 0.764 nan 8.270 nan 0.000 0.455 87 E N 4.127 124.337 120.200 0.017 0.000 2.197 87 E HA 0.323 4.674 4.350 0.000 0.000 0.281 87 E C -0.573 176.035 176.600 0.012 0.000 0.995 87 E CA -0.350 56.057 56.400 0.012 0.000 0.808 87 E CB 1.680 31.388 29.700 0.012 0.000 1.093 87 E HN 0.420 nan 8.360 nan 0.000 0.394 88 I N 2.301 122.880 120.570 0.016 0.000 2.582 88 I HA 0.267 4.437 4.170 0.000 0.000 0.292 88 I C -0.238 175.901 176.117 0.037 0.000 1.066 88 I CA -1.131 60.187 61.300 0.030 0.000 1.053 88 I CB 2.013 40.043 38.000 0.049 0.000 1.241 88 I HN 0.307 nan 8.210 nan 0.000 0.421 89 R N 3.739 124.257 120.500 0.031 0.000 2.522 89 R HA 0.076 4.416 4.340 0.000 0.000 0.284 89 R C -0.932 175.396 176.300 0.046 0.000 1.032 89 R CA 0.557 56.676 56.100 0.032 0.000 1.049 89 R CB 0.163 30.476 30.300 0.021 0.000 0.956 89 R HN 0.501 nan 8.270 nan 0.000 0.422 90 D N 2.325 122.763 120.400 0.063 0.000 2.505 90 D HA 0.145 4.785 4.640 0.000 0.000 0.250 90 D C -0.363 175.971 176.300 0.057 0.000 1.164 90 D CA -0.387 53.662 54.000 0.081 0.000 0.870 90 D CB 1.418 42.336 40.800 0.198 0.000 1.160 90 D HN 0.650 nan 8.370 nan 0.000 0.549 91 T N -0.348 114.226 114.554 0.032 0.000 3.145 91 T HA 0.173 4.523 4.350 0.000 0.000 0.255 91 T C 0.893 175.614 174.700 0.036 0.000 1.039 91 T CA -0.351 61.766 62.100 0.029 0.000 0.928 91 T CB -0.309 68.565 68.868 0.011 0.000 1.029 91 T HN 0.281 nan 8.240 nan 0.000 0.554 92 S N 0.890 116.622 115.700 0.054 0.000 2.573 92 S HA 0.216 4.686 4.470 0.000 0.000 0.277 92 S C 0.165 174.878 174.600 0.188 0.000 1.346 92 S CA -0.412 57.819 58.200 0.051 0.000 1.034 92 S CB -0.373 62.867 63.200 0.065 0.000 0.879 92 S HN 0.541 nan 8.310 nan 0.000 0.528 93 Y N 0.271 120.565 120.300 -0.011 0.000 4.668 93 Y HA -0.225 4.325 4.550 0.000 0.000 0.234 93 Y C 1.568 177.467 175.900 -0.003 0.000 1.056 93 Y CA 1.253 59.350 58.100 -0.004 0.000 2.025 93 Y CB -1.925 36.535 38.460 -0.001 0.000 1.613 93 Y HN 1.616 nan 8.280 nan 0.000 0.653 94 G N -0.402 108.451 108.800 0.088 0.000 2.203 94 G HA2 -0.352 3.608 3.960 0.000 0.000 0.263 94 G HA3 -0.352 3.608 3.960 0.000 0.000 0.263 94 G C 0.228 175.169 174.900 0.068 0.000 1.012 94 G CA 0.710 45.846 45.100 0.060 0.000 0.749 94 G HN 0.469 nan 8.290 nan 0.000 0.512 95 M N -0.813 118.840 119.600 0.087 0.000 2.613 95 M HA 0.589 5.069 4.480 0.000 0.000 0.301 95 M C 0.113 176.442 176.300 0.048 0.000 1.205 95 M CA -0.851 54.486 55.300 0.063 0.000 0.950 95 M CB 2.137 34.771 32.600 0.056 0.000 1.585 95 M HN -0.112 nan 8.290 nan 0.000 0.490 96 V N 2.244 122.182 119.914 0.040 0.000 2.326 96 V HA 0.509 4.629 4.120 0.000 0.000 0.281 96 V C -0.312 175.800 176.094 0.029 0.000 1.015 96 V CA -0.515 61.805 62.300 0.033 0.000 0.823 96 V CB 0.951 32.793 31.823 0.030 0.000 1.009 96 V HN 0.809 nan 8.190 nan 0.000 0.436 97 R N 2.236 122.744 120.500 0.013 0.000 2.869 97 R HA 0.747 5.087 4.340 0.000 0.000 0.263 97 R C -0.946 175.350 176.300 -0.007 0.000 1.066 97 R CA -0.903 55.178 56.100 -0.030 0.000 0.960 97 R CB 2.277 32.502 30.300 -0.124 0.000 1.221 97 R HN 0.507 nan 8.270 nan 0.000 0.474 98 T N 1.123 115.638 114.554 -0.065 0.000 2.842 98 T HA 0.141 4.491 4.350 0.000 0.000 0.308 98 T C -0.591 174.131 174.700 0.037 0.000 1.041 98 T CA -0.555 61.528 62.100 -0.028 0.000 0.964 98 T CB 1.029 69.838 68.868 -0.098 0.000 0.972 98 T HN 0.425 nan 8.240 nan 0.000 0.460 99 E N 3.782 124.041 120.200 0.098 0.000 2.373 99 E HA 0.291 4.641 4.350 0.000 0.000 0.267 99 E C -0.338 176.211 176.600 -0.086 0.000 1.032 99 E CA -0.528 55.829 56.400 -0.071 0.000 0.889 99 E CB 0.543 30.262 29.700 0.030 0.000 0.984 99 E HN 0.674 nan 8.360 nan 0.000 0.425 100 I N 2.183 122.656 120.570 -0.162 0.000 2.377 100 I HA 0.461 4.631 4.170 0.000 0.000 0.293 100 I C -0.222 175.827 176.117 -0.114 0.000 0.987 100 I CA -1.058 60.198 61.300 -0.072 0.000 1.185 100 I CB 1.415 39.440 38.000 0.041 0.000 1.341 100 I HN 0.227 nan 8.210 nan 0.000 0.455 101 V N 2.831 122.708 119.914 -0.062 0.000 2.960 101 V HA 0.504 4.624 4.120 0.000 0.000 0.315 101 V C 0.147 176.195 176.094 -0.078 0.000 1.087 101 V CA -0.979 61.276 62.300 -0.075 0.000 0.982 101 V CB 1.398 33.197 31.823 -0.040 0.000 1.039 101 V HN 1.106 nan 8.190 nan 0.000 0.437 102 C N 3.559 122.802 119.300 -0.095 0.000 2.651 102 C HA 0.598 5.058 4.460 0.000 0.000 0.410 102 C C 1.955 176.881 174.990 -0.107 0.000 1.372 102 C CA 0.310 59.257 59.018 -0.118 0.000 1.707 102 C CB -0.389 27.275 27.740 -0.126 0.000 2.501 102 C HN 1.378 nan 8.230 nan 0.000 0.598 103 A N 5.208 127.959 122.820 -0.115 0.000 2.070 103 A HA -0.129 4.191 4.320 0.000 0.000 0.220 103 A C 2.392 179.917 177.584 -0.098 0.000 1.159 103 A CA 1.784 53.767 52.037 -0.090 0.000 0.656 103 A CB -0.380 18.574 19.000 -0.076 0.000 0.800 103 A HN 0.979 nan 8.150 nan 0.000 0.453 104 R N -0.504 119.916 120.500 -0.134 0.000 2.052 104 R HA -0.071 4.269 4.340 0.000 0.000 0.224 104 R C 2.109 178.355 176.300 -0.090 0.000 1.149 104 R CA 1.820 57.847 56.100 -0.121 0.000 0.962 104 R CB -0.420 29.784 30.300 -0.160 0.000 0.856 104 R HN 0.684 nan 8.270 nan 0.000 0.433 105 C N -1.229 118.014 119.300 -0.094 0.000 2.926 105 C HA 0.396 4.856 4.460 0.000 0.000 0.272 105 C C 0.479 175.427 174.990 -0.070 0.000 1.249 105 C CA 0.094 59.066 59.018 -0.076 0.000 1.691 105 C CB 0.218 27.911 27.740 -0.078 0.000 1.983 105 C HN 0.767 nan 8.230 nan 0.000 0.615 106 D N 0.565 120.922 120.400 -0.071 0.000 3.070 106 D HA -0.142 4.498 4.640 0.000 0.000 0.210 106 D C 0.088 176.345 176.300 -0.073 0.000 1.103 106 D CA 0.987 54.951 54.000 -0.061 0.000 0.980 106 D CB -1.372 39.400 40.800 -0.046 0.000 1.100 106 D HN 0.624 nan 8.370 nan 0.000 0.423 107 S N -0.310 115.341 115.700 -0.082 0.000 2.572 107 S HA 0.146 4.616 4.470 0.000 0.000 0.279 107 S C 0.057 174.610 174.600 -0.078 0.000 1.341 107 S CA -0.336 57.813 58.200 -0.085 0.000 1.043 107 S CB 0.818 63.975 63.200 -0.072 0.000 0.887 107 S HN 0.418 nan 8.310 nan 0.000 0.516 108 H N 1.637 120.595 119.070 -0.188 0.000 2.803 108 H HA 0.284 4.840 4.556 0.000 0.000 0.330 108 H C 0.484 175.746 175.328 -0.110 0.000 1.057 108 H CA 0.205 56.142 56.048 -0.185 0.000 1.458 108 H CB 0.214 29.817 29.762 -0.264 0.000 1.470 108 H HN 0.509 nan 8.280 nan 0.000 0.560 109 L N 3.478 124.260 121.223 -0.735 0.000 2.624 109 L HA 0.450 4.790 4.340 0.000 0.000 0.222 109 L C 1.283 177.789 176.870 -0.607 0.000 1.046 109 L CA 0.473 55.031 54.840 -0.470 0.000 0.872 109 L CB 0.312 42.258 42.059 -0.187 0.000 1.190 109 L HN 0.863 nan 8.230 nan 0.000 0.487 110 G N -1.389 106.874 108.800 -0.895 0.000 2.491 110 G HA2 0.143 4.103 3.960 0.000 0.000 0.183 110 G HA3 0.143 4.103 3.960 0.000 0.000 0.183 110 G C -1.692 172.817 174.900 -0.652 0.000 1.221 110 G CA -0.710 44.040 45.100 -0.582 0.000 0.996 110 G HN 0.141 nan 8.290 nan 0.000 0.474 111 H N -2.047 116.929 119.070 -0.156 0.000 2.928 111 H HA 0.724 5.280 4.556 -0.000 0.000 0.371 111 H C -0.949 174.143 175.328 -0.393 0.000 1.186 111 H CA -0.382 55.495 56.048 -0.286 0.000 1.134 111 H CB 2.499 32.028 29.762 -0.388 0.000 1.824 111 H HN 0.601 nan 8.280 nan 0.000 0.554 112 V N 2.855 122.489 119.914 -0.466 0.000 2.555 112 V HA 0.595 4.715 4.120 0.000 0.000 0.302 112 V C -1.541 174.149 176.094 -0.673 0.000 1.038 112 V CA -0.402 61.608 62.300 -0.484 0.000 0.887 112 V CB 0.553 32.095 31.823 -0.467 0.000 0.991 112 V HN 0.596 nan 8.190 nan 0.000 0.434 113 F N 6.326 126.248 119.950 -0.047 0.000 2.577 113 F HA 0.640 5.167 4.527 -0.000 0.000 0.318 113 F C -1.855 173.948 175.800 0.005 0.000 1.065 113 F CA -1.976 56.021 58.000 -0.005 0.000 0.929 113 F CB 2.372 41.383 39.000 0.019 0.000 1.237 113 F HN 0.346 nan 8.300 nan 0.000 0.468 114 P HA 0.088 nan 4.420 nan 0.000 0.249 114 P C -0.367 176.999 177.300 0.110 0.000 1.544 114 P CA 0.259 63.429 63.100 0.117 0.000 0.932 114 P CB -0.164 31.586 31.700 0.083 0.000 1.524 115 D N -1.288 119.197 120.400 0.143 0.000 2.670 115 D HA 0.188 4.828 4.640 0.000 0.000 0.255 115 D C 0.737 177.091 176.300 0.089 0.000 1.286 115 D CA -0.643 53.412 54.000 0.090 0.000 0.830 115 D CB -0.195 40.644 40.800 0.065 0.000 1.065 115 D HN -0.046 nan 8.370 nan 0.000 0.486 116 G N 1.066 109.922 108.800 0.093 0.000 2.580 116 G HA2 0.498 4.458 3.960 0.000 0.000 0.278 116 G HA3 0.498 4.458 3.960 0.000 0.000 0.278 116 G C -2.399 172.433 174.900 -0.114 0.000 1.212 116 G CA -1.104 44.018 45.100 0.037 0.000 0.939 116 G HN 0.060 nan 8.290 nan 0.000 0.513 117 P HA 0.338 nan 4.420 nan 0.000 0.278 117 P C -2.764 174.352 177.300 -0.306 0.000 1.266 117 P CA -1.626 61.282 63.100 -0.321 0.000 0.807 117 P CB 0.763 32.170 31.700 -0.489 0.000 1.094 118 P HA 0.076 nan 4.420 nan 0.000 0.267 118 P C -1.530 175.466 177.300 -0.507 0.000 1.200 118 P CA -0.679 62.250 63.100 -0.284 0.000 0.772 118 P CB -0.674 30.908 31.700 -0.196 0.000 0.855 119 P HA -0.070 nan 4.420 nan 0.000 0.227 119 P C 0.966 178.149 177.300 -0.194 0.000 1.161 119 P CA 1.254 64.159 63.100 -0.325 0.000 0.788 119 P CB -0.156 31.375 31.700 -0.283 0.000 0.822 120 T N -5.094 109.350 114.554 -0.185 0.000 3.039 120 T HA 0.313 4.663 4.350 0.000 0.000 0.250 120 T C 1.627 176.331 174.700 0.007 0.000 1.052 120 T CA 0.856 62.957 62.100 0.001 0.000 1.125 120 T CB -0.953 68.024 68.868 0.181 0.000 0.908 120 T HN 0.183 nan 8.240 nan 0.000 0.473 121 G N 1.011 109.790 108.800 -0.036 0.000 2.143 121 G HA2 -0.220 3.740 3.960 0.000 0.000 0.248 121 G HA3 -0.220 3.740 3.960 0.000 0.000 0.248 121 G C -0.240 174.691 174.900 0.052 0.000 0.991 121 G CA 0.280 45.373 45.100 -0.012 0.000 0.689 121 G HN 0.759 nan 8.290 nan 0.000 0.522 122 E N -0.642 119.624 120.200 0.111 0.000 2.238 122 E HA 0.633 4.983 4.350 0.000 0.000 0.267 122 E C -0.037 176.730 176.600 0.279 0.000 0.887 122 E CA -1.085 55.415 56.400 0.167 0.000 0.769 122 E CB 1.101 30.918 29.700 0.194 0.000 1.187 122 E HN 0.272 nan 8.360 nan 0.000 0.416 123 R N 3.232 123.893 120.500 0.268 0.000 2.371 123 R HA 0.264 4.604 4.340 0.000 0.000 0.312 123 R C -1.353 175.100 176.300 0.255 0.000 0.980 123 R CA -0.604 55.751 56.100 0.426 0.000 0.867 123 R CB 0.374 30.963 30.300 0.482 0.000 1.163 123 R HN 0.559 nan 8.270 nan 0.000 0.492 124 H N 1.249 120.488 119.070 0.283 0.000 2.800 124 H HA 0.124 4.680 4.556 -0.000 0.000 0.291 124 H C -0.276 175.080 175.328 0.047 0.000 1.076 124 H CA 0.430 56.564 56.048 0.143 0.000 1.452 124 H CB 1.488 31.324 29.762 0.123 0.000 1.461 124 H HN 0.325 nan 8.280 nan 0.000 0.488 125 S N 4.924 120.715 115.700 0.151 0.000 2.422 125 S HA 0.330 4.800 4.470 0.000 0.000 0.308 125 S C -0.730 173.847 174.600 -0.039 0.000 1.097 125 S CA -0.831 57.417 58.200 0.080 0.000 1.099 125 S CB -0.067 63.252 63.200 0.200 0.000 0.976 125 S HN 0.368 nan 8.310 nan 0.000 0.471 126 L N 4.589 125.781 121.223 -0.052 0.000 2.334 126 L HA 0.524 4.864 4.340 0.000 0.000 0.273 126 L C 0.205 177.072 176.870 -0.004 0.000 1.013 126 L CA -0.640 54.162 54.840 -0.063 0.000 0.816 126 L CB 1.623 43.652 42.059 -0.050 0.000 1.278 126 L HN 0.628 nan 8.230 nan 0.000 0.431 127 N N 0.951 119.642 118.700 -0.014 0.000 2.430 127 N HA 0.001 4.741 4.740 0.000 0.000 0.265 127 N C 0.998 176.615 175.510 0.178 0.000 1.100 127 N CA 0.030 53.150 53.050 0.116 0.000 0.961 127 N CB 1.627 40.169 38.487 0.092 0.000 1.075 127 N HN 0.577 nan 8.380 nan 0.000 0.478 128 S N 2.172 118.021 115.700 0.248 0.000 2.400 128 S HA -0.110 4.360 4.470 0.000 0.000 0.232 128 S C 1.698 176.509 174.600 0.351 0.000 1.025 128 S CA 0.809 59.217 58.200 0.348 0.000 0.993 128 S CB 0.052 63.400 63.200 0.247 0.000 0.808 128 S HN 0.425 nan 8.310 nan 0.000 0.478 129 V N 1.208 121.250 119.914 0.214 0.000 2.970 129 V HA 0.021 4.141 4.120 0.000 0.000 0.260 129 V C 2.076 178.272 176.094 0.170 0.000 1.100 129 V CA 1.766 64.170 62.300 0.173 0.000 1.122 129 V CB -0.471 31.426 31.823 0.123 0.000 0.721 129 V HN 0.532 nan 8.190 nan 0.000 0.483 130 S N -0.003 115.789 115.700 0.154 0.000 2.607 130 S HA 0.242 4.712 4.470 0.000 0.000 0.224 130 S C 0.451 175.124 174.600 0.121 0.000 0.969 130 S CA 0.321 58.581 58.200 0.100 0.000 0.927 130 S CB -0.235 62.984 63.200 0.032 0.000 0.772 130 S HN 0.403 nan 8.310 nan 0.000 0.533 131 L N 0.360 121.716 121.223 0.221 0.000 2.354 131 L HA 0.794 5.134 4.340 0.000 0.000 0.264 131 L C -0.330 176.729 176.870 0.315 0.000 1.008 131 L CA -0.895 54.076 54.840 0.218 0.000 0.819 131 L CB 1.834 44.009 42.059 0.193 0.000 1.339 131 L HN -0.026 nan 8.230 nan 0.000 0.420 132 A N 1.284 124.205 122.820 0.169 0.000 2.354 132 A HA 0.798 5.118 4.320 0.000 0.000 0.321 132 A C -1.592 175.995 177.584 0.004 0.000 1.125 132 A CA -0.366 51.788 52.037 0.196 0.000 0.799 132 A CB 1.540 20.613 19.000 0.122 0.000 1.293 132 A HN 0.525 nan 8.150 nan 0.000 0.452 133 F N 0.911 120.762 119.950 -0.164 0.000 2.495 133 F HA 0.664 5.191 4.527 -0.000 0.000 0.327 133 F C -0.295 175.387 175.800 -0.196 0.000 1.103 133 F CA -0.083 57.668 58.000 -0.416 0.000 0.949 133 F CB 2.282 40.935 39.000 -0.578 0.000 1.142 133 F HN 0.415 nan 8.300 nan 0.000 0.457 134 T N 5.197 119.123 114.554 -1.047 0.000 2.833 134 T HA 0.186 4.536 4.350 0.000 0.000 0.297 134 T C -0.621 173.403 174.700 -1.126 0.000 1.015 134 T CA -0.592 61.040 62.100 -0.781 0.000 0.963 134 T CB 1.072 69.697 68.868 -0.406 0.000 0.955 134 T HN 0.695 nan 8.240 nan 0.000 0.449 135 E N 2.333 122.044 120.200 -0.815 0.000 2.415 135 E HA 0.010 4.360 4.350 0.000 0.000 0.262 135 E C -0.249 176.209 176.600 -0.237 0.000 1.038 135 E CA -0.429 55.707 56.400 -0.441 0.000 0.921 135 E CB 0.512 30.191 29.700 -0.035 0.000 0.950 135 E HN 0.497 nan 8.360 nan 0.000 0.438 136 D N 1.828 122.157 120.400 -0.118 0.000 2.658 136 D HA 0.014 4.654 4.640 0.000 0.000 0.230 136 D C 0.937 177.215 176.300 -0.036 0.000 1.118 136 D CA 2.289 56.258 54.000 -0.050 0.000 0.848 136 D CB 0.214 41.020 40.800 0.010 0.000 1.160 136 D HN 0.677 nan 8.370 nan 0.000 0.497 137 G N 2.249 111.030 108.800 -0.032 0.000 2.234 137 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 137 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 137 G C 0.331 175.212 174.900 -0.031 0.000 0.987 137 G CA 0.004 45.092 45.100 -0.021 0.000 0.625 137 G HN 0.525 nan 8.290 nan 0.000 0.532 138 Q N 1.259 121.026 119.800 -0.055 0.000 2.368 138 Q HA 0.434 4.774 4.340 0.000 0.000 0.237 138 Q C -2.151 173.814 176.000 -0.058 0.000 0.987 138 Q CA -1.715 54.053 55.803 -0.057 0.000 0.896 138 Q CB 0.840 29.530 28.738 -0.080 0.000 1.241 138 Q HN 0.370 nan 8.270 nan 0.000 0.485 139 P HA 0.136 nan 4.420 nan 0.000 0.275 139 P C -0.277 176.993 177.300 -0.050 0.000 1.227 139 P CA -0.130 62.948 63.100 -0.037 0.000 0.781 139 P CB 0.642 32.327 31.700 -0.026 0.000 0.906 140 L N 5.318 126.517 121.223 -0.040 0.000 2.467 140 L HA 0.091 4.431 4.340 0.000 0.000 0.270 140 L C -0.330 176.516 176.870 -0.039 0.000 1.205 140 L CA -1.322 53.489 54.840 -0.049 0.000 0.828 140 L CB -0.136 41.914 42.059 -0.015 0.000 1.101 140 L HN 0.348 nan 8.230 nan 0.000 0.479 141 P HA -0.182 nan 4.420 nan 0.000 0.218 141 P C 0.280 177.565 177.300 -0.025 0.000 1.149 141 P CA 0.841 63.922 63.100 -0.033 0.000 0.817 141 P CB -0.092 31.587 31.700 -0.034 0.000 0.785 142 N N 0.084 118.769 118.700 -0.025 0.000 2.686 142 N HA -0.133 4.607 4.740 0.000 0.000 0.261 142 N C -1.761 173.738 175.510 -0.018 0.000 1.001 142 N CA 0.405 53.446 53.050 -0.014 0.000 0.764 142 N CB -1.046 37.439 38.487 -0.002 0.000 0.898 142 N HN 0.172 nan 8.380 nan 0.000 0.544 143 P HA -0.033 nan 4.420 nan 0.000 0.226 143 P C 1.282 178.571 177.300 -0.019 0.000 1.153 143 P CA 0.774 63.862 63.100 -0.020 0.000 0.777 143 P CB 0.215 31.902 31.700 -0.021 0.000 0.794 144 L N -1.349 119.861 121.223 -0.022 0.000 2.592 144 L HA 0.131 4.471 4.340 0.000 0.000 0.227 144 L C 0.226 177.086 176.870 -0.017 0.000 1.127 144 L CA 0.023 54.851 54.840 -0.021 0.000 0.884 144 L CB -0.859 41.184 42.059 -0.027 0.000 1.065 144 L HN -0.068 nan 8.230 nan 0.000 0.457 145 Q N 1.362 121.153 119.800 -0.015 0.000 2.448 145 Q HA -0.195 4.145 4.340 0.000 0.000 0.356 145 Q C -0.322 175.669 176.000 -0.016 0.000 1.430 145 Q CA 0.689 56.484 55.803 -0.014 0.000 1.011 145 Q CB -0.903 27.826 28.738 -0.014 0.000 1.203 145 Q HN 0.492 nan 8.270 nan 0.000 0.351 146 R N -0.207 120.285 120.500 -0.014 0.000 2.732 146 R HA 0.800 5.140 4.340 0.000 0.000 0.278 146 R C 0.053 176.333 176.300 -0.033 0.000 0.976 146 R CA -0.152 55.937 56.100 -0.018 0.000 0.963 146 R CB 1.412 31.707 30.300 -0.008 0.000 1.150 146 R HN 0.324 nan 8.270 nan 0.000 0.478 147 A N 0.655 123.448 122.820 -0.046 0.000 2.301 147 A HA 0.756 5.076 4.320 0.000 0.000 0.287 147 A C 0.669 178.186 177.584 -0.112 0.000 1.274 147 A CA 0.408 52.406 52.037 -0.065 0.000 0.865 147 A CB -0.192 18.776 19.000 -0.053 0.000 1.324 147 A HN 0.852 nan 8.150 nan 0.000 0.508 148 G N -1.644 107.081 108.800 -0.125 0.000 2.498 148 G HA2 0.166 4.126 3.960 0.000 0.000 0.245 148 G HA3 0.166 4.126 3.960 0.000 0.000 0.245 148 G C 1.166 175.910 174.900 -0.260 0.000 1.204 148 G CA 1.232 46.219 45.100 -0.187 0.000 0.933 148 G HN 2.055 nan 8.290 nan 0.000 0.574 149 A N -0.353 122.187 122.820 -0.467 0.000 2.121 149 A HA 0.184 4.504 4.320 0.000 0.000 0.218 149 A C 2.028 179.366 177.584 -0.410 0.000 1.154 149 A CA 2.354 54.075 52.037 -0.527 0.000 0.679 149 A CB -0.391 18.114 19.000 -0.824 0.000 0.795 149 A HN 0.818 nan 8.150 nan 0.000 0.458 150 E N -0.398 119.584 120.200 -0.364 0.000 2.358 150 E HA -0.107 4.243 4.350 0.000 0.000 0.195 150 E C 1.834 178.428 176.600 -0.011 0.000 1.010 150 E CA 1.273 57.673 56.400 0.000 0.000 0.856 150 E CB -0.002 29.765 29.700 0.112 0.000 0.795 150 E HN 0.774 nan 8.360 nan 0.000 0.504 151 T N -1.575 112.942 114.554 -0.061 0.000 3.081 151 T HA 0.051 4.401 4.350 0.000 0.000 0.255 151 T C 0.862 175.541 174.700 -0.036 0.000 1.113 151 T CA -0.221 61.855 62.100 -0.041 0.000 1.082 151 T CB 0.228 69.068 68.868 -0.046 0.000 0.939 151 T HN -0.131 nan 8.240 nan 0.000 0.506 152 Q N 2.554 122.327 119.800 -0.044 0.000 2.312 152 Q HA 0.394 4.734 4.340 0.000 0.000 0.236 152 Q C -2.413 173.584 176.000 -0.005 0.000 0.965 152 Q CA -2.641 53.146 55.803 -0.028 0.000 0.894 152 Q CB 0.472 29.188 28.738 -0.036 0.000 1.225 152 Q HN 0.269 nan 8.270 nan 0.000 0.478 153 P HA 0.081 nan 4.420 nan 0.000 0.269 153 P C -0.744 176.563 177.300 0.011 0.000 1.209 153 P CA -0.021 63.075 63.100 -0.006 0.000 0.776 153 P CB 0.529 32.223 31.700 -0.010 0.000 0.876 154 A N 0.000 122.817 122.820 -0.006 0.000 2.254 154 A HA 0.000 4.320 4.320 0.000 0.000 0.244 154 A CA 0.000 52.043 52.037 0.011 0.000 0.836 154 A CB 0.000 18.953 19.000 -0.078 0.000 0.831 154 A HN 0.000 nan 8.150 nan 0.000 0.486