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 2q98_1_A DATA FIRST_RESID 9 DATA SEQUENCE MRSQVTLRDL FDRAVVLSHY IHNLSSEMFS EFDKRYTHGR GFITKAINSc DATA SEQUENCE HTSSLATPED KEQAQQMNQK DFLSLIVSIL RSWNEPLYHL VTEVRGMQEA DATA SEQUENCE PEAILSKAVE IEEQTKRLLE RMELIVSQVH PETKENEIYP VWSGLPSLQM DATA SEQUENCE ADEESRLSAY YNLLHcLRRD SHKIDNYLKL LKCRIIHNNN C 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.293 176.300 -0.012 0.000 1.140 9 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 9 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 10 R N -0.363 120.131 120.500 -0.010 0.000 2.905 10 R HA 0.350 4.699 4.340 0.014 0.000 0.092 10 R C -0.684 175.611 176.300 -0.009 0.000 0.620 10 R CA 0.828 56.922 56.100 -0.010 0.000 0.438 10 R CB 0.390 30.686 30.300 -0.007 0.000 0.367 10 R HN 0.759 nan 8.270 nan 0.000 0.325 11 S N 1.378 117.074 115.700 -0.007 0.000 3.963 11 S HA -0.136 4.342 4.470 0.014 0.000 0.438 11 S C -0.838 173.759 174.600 -0.006 0.000 0.879 11 S CA 1.367 59.563 58.200 -0.006 0.000 1.262 11 S CB -1.383 61.813 63.200 -0.007 0.000 0.850 11 S HN 0.587 nan 8.310 nan 0.000 0.570 12 Q N -1.157 118.640 119.800 -0.005 0.000 2.423 12 Q HA -0.229 4.119 4.340 0.014 0.000 0.332 12 Q C 0.181 176.179 176.000 -0.004 0.000 1.355 12 Q CA 1.069 56.869 55.803 -0.004 0.000 0.947 12 Q CB -1.652 27.084 28.738 -0.003 0.000 1.189 12 Q HN 1.286 nan 8.270 nan 0.000 0.418 13 V N -0.997 118.914 119.914 -0.006 0.000 2.432 13 V HA 0.580 4.708 4.120 0.014 0.000 0.271 13 V C 0.814 176.907 176.094 -0.002 0.000 1.046 13 V CA 0.025 62.322 62.300 -0.006 0.000 0.945 13 V CB 1.226 33.041 31.823 -0.013 0.000 0.992 13 V HN 0.328 nan 8.190 nan 0.000 0.471 14 T N 2.147 116.703 114.554 0.004 0.000 2.944 14 T HA 0.512 4.870 4.350 0.014 0.000 0.284 14 T C 0.756 175.472 174.700 0.027 0.000 1.010 14 T CA -0.622 61.485 62.100 0.012 0.000 1.025 14 T CB 1.776 70.651 68.868 0.012 0.000 1.079 14 T HN 0.468 nan 8.240 nan 0.000 0.516 15 L N 0.571 121.821 121.223 0.045 0.000 2.141 15 L HA 0.110 4.458 4.340 0.014 0.000 0.209 15 L C 2.841 179.811 176.870 0.167 0.000 1.094 15 L CA 1.661 56.565 54.840 0.106 0.000 0.763 15 L CB -1.105 41.023 42.059 0.114 0.000 0.908 15 L HN 0.889 nan 8.230 nan 0.000 0.437 16 R N -0.672 119.878 120.500 0.084 0.000 2.070 16 R HA -0.196 4.152 4.340 0.014 0.000 0.233 16 R C 2.146 178.497 176.300 0.085 0.000 1.137 16 R CA 2.043 58.180 56.100 0.061 0.000 0.945 16 R CB -0.674 29.629 30.300 0.006 0.000 0.845 16 R HN 0.414 nan 8.270 nan 0.000 0.430 17 D N 0.419 120.850 120.400 0.052 0.000 2.106 17 D HA -0.189 4.459 4.640 0.014 0.000 0.191 17 D C 2.109 178.426 176.300 0.029 0.000 0.997 17 D CA 1.774 55.795 54.000 0.035 0.000 0.834 17 D CB -0.047 40.762 40.800 0.016 0.000 0.956 17 D HN 0.285 nan 8.370 nan 0.000 0.448 18 L N -0.216 121.012 121.223 0.009 0.000 1.997 18 L HA -0.245 4.103 4.340 0.014 0.000 0.216 18 L C 2.661 179.475 176.870 -0.095 0.000 1.074 18 L CA 1.356 56.157 54.840 -0.065 0.000 0.763 18 L CB -0.564 41.424 42.059 -0.118 0.000 0.890 18 L HN 0.057 nan 8.230 nan 0.000 0.434 19 F N -0.035 119.899 119.950 -0.027 0.000 2.186 19 F HA -0.217 4.319 4.527 0.015 0.000 0.299 19 F C 2.373 178.165 175.800 -0.012 0.000 1.090 19 F CA 1.236 59.220 58.000 -0.027 0.000 1.307 19 F CB -0.309 38.660 39.000 -0.051 0.000 1.019 19 F HN 0.133 nan 8.300 nan 0.000 0.489 20 D N 0.035 120.536 120.400 0.168 0.000 2.126 20 D HA -0.190 4.458 4.640 0.014 0.000 0.190 20 D C 2.232 178.575 176.300 0.071 0.000 1.001 20 D CA 1.395 55.457 54.000 0.103 0.000 0.841 20 D CB -0.319 40.520 40.800 0.065 0.000 0.949 20 D HN 0.259 nan 8.370 nan 0.000 0.446 21 R N 0.100 120.624 120.500 0.039 0.000 2.246 21 R HA 0.215 4.563 4.340 0.014 0.000 0.199 21 R C 2.114 178.424 176.300 0.017 0.000 0.984 21 R CA 0.562 56.674 56.100 0.021 0.000 1.015 21 R CB 0.049 30.350 30.300 0.003 0.000 0.930 21 R HN 0.069 nan 8.270 nan 0.000 0.475 22 A N 0.900 123.715 122.820 -0.007 0.000 1.902 22 A HA -0.095 4.234 4.320 0.014 0.000 0.217 22 A C 2.249 179.856 177.584 0.038 0.000 1.181 22 A CA 1.226 53.244 52.037 -0.032 0.000 0.623 22 A CB -0.334 18.572 19.000 -0.157 0.000 0.818 22 A HN 0.076 nan 8.150 nan 0.000 0.443 23 V N -0.635 119.333 119.914 0.089 0.000 2.488 23 V HA -0.162 3.966 4.120 0.014 0.000 0.246 23 V C 2.556 178.720 176.094 0.117 0.000 1.046 23 V CA 1.619 63.989 62.300 0.116 0.000 1.053 23 V CB -0.426 31.482 31.823 0.140 0.000 0.679 23 V HN 0.356 nan 8.190 nan 0.000 0.458 24 V N 0.017 119.983 119.914 0.088 0.000 2.287 24 V HA -0.279 3.849 4.120 0.014 0.000 0.248 24 V C 2.299 178.483 176.094 0.150 0.000 1.053 24 V CA 2.113 64.465 62.300 0.086 0.000 1.027 24 V CB -0.497 31.346 31.823 0.033 0.000 0.646 24 V HN 0.438 nan 8.190 nan 0.000 0.447 25 L N 0.560 121.859 121.223 0.126 0.000 2.056 25 L HA -0.140 4.208 4.340 0.014 0.000 0.207 25 L C 2.749 179.714 176.870 0.159 0.000 1.078 25 L CA 1.851 56.792 54.840 0.167 0.000 0.749 25 L CB -0.729 41.388 42.059 0.097 0.000 0.901 25 L HN 0.559 nan 8.230 nan 0.000 0.433 26 S N -1.486 114.280 115.700 0.110 0.000 2.402 26 S HA -0.280 4.198 4.470 0.014 0.000 0.229 26 S C 1.891 176.558 174.600 0.111 0.000 1.021 26 S CA 1.323 59.564 58.200 0.068 0.000 0.974 26 S CB -0.624 62.596 63.200 0.034 0.000 0.800 26 S HN 0.560 nan 8.310 nan 0.000 0.484 27 H N -0.021 119.105 119.070 0.092 0.000 2.357 27 H HA -0.057 4.507 4.556 0.014 0.000 0.301 27 H C 2.023 177.449 175.328 0.163 0.000 1.082 27 H CA 1.802 57.927 56.048 0.127 0.000 1.342 27 H CB -0.556 29.272 29.762 0.110 0.000 1.389 27 H HN 0.464 nan 8.280 nan 0.000 0.511 28 Y N 0.907 121.295 120.300 0.147 0.000 2.089 28 Y HA -0.216 4.341 4.550 0.013 0.000 0.282 28 Y C 2.296 178.179 175.900 -0.029 0.000 1.139 28 Y CA 1.947 60.085 58.100 0.063 0.000 1.123 28 Y CB -0.855 37.642 38.460 0.062 0.000 0.980 28 Y HN 0.288 nan 8.280 nan 0.000 0.493 29 I N -0.140 120.293 120.570 -0.229 0.000 2.194 29 I HA -0.420 3.758 4.170 0.014 0.000 0.246 29 I C 2.794 178.756 176.117 -0.259 0.000 1.093 29 I CA 2.015 63.112 61.300 -0.338 0.000 1.355 29 I CB -0.703 37.185 38.000 -0.187 0.000 1.046 29 I HN 0.452 nan 8.210 nan 0.000 0.413 30 H N 1.277 120.202 119.070 -0.242 0.000 2.293 30 H HA -0.180 4.384 4.556 0.014 0.000 0.300 30 H C 1.960 177.139 175.328 -0.248 0.000 1.082 30 H CA 1.778 57.683 56.048 -0.239 0.000 1.308 30 H CB -0.029 29.622 29.762 -0.183 0.000 1.375 30 H HN 0.354 nan 8.280 nan 0.000 0.495 31 N N 0.863 119.283 118.700 -0.468 0.000 2.149 31 N HA -0.146 4.602 4.740 0.014 0.000 0.188 31 N C 2.299 177.610 175.510 -0.332 0.000 1.019 31 N CA 0.793 53.584 53.050 -0.433 0.000 0.857 31 N CB -0.122 38.226 38.487 -0.231 0.000 0.997 31 N HN 0.409 nan 8.380 nan 0.000 0.426 32 L N 0.788 121.810 121.223 -0.336 0.000 2.141 32 L HA -0.094 4.254 4.340 0.014 0.000 0.209 32 L C 2.147 178.859 176.870 -0.264 0.000 1.094 32 L CA 0.756 55.412 54.840 -0.306 0.000 0.763 32 L CB -0.122 41.652 42.059 -0.475 0.000 0.908 32 L HN 0.101 nan 8.230 nan 0.000 0.437 33 S N -0.782 114.732 115.700 -0.310 0.000 2.355 33 S HA -0.157 4.321 4.470 0.014 0.000 0.222 33 S C 2.074 176.539 174.600 -0.225 0.000 1.031 33 S CA 1.445 59.485 58.200 -0.267 0.000 0.993 33 S CB -0.101 62.917 63.200 -0.303 0.000 0.859 33 S HN 0.389 nan 8.310 nan 0.000 0.453 34 S N 1.517 117.012 115.700 -0.342 0.000 2.370 34 S HA -0.167 4.311 4.470 0.014 0.000 0.226 34 S C 1.872 176.423 174.600 -0.081 0.000 1.033 34 S CA 1.192 59.251 58.200 -0.235 0.000 1.011 34 S CB -0.353 62.631 63.200 -0.361 0.000 0.852 34 S HN 0.526 nan 8.310 nan 0.000 0.457 35 E N 0.623 120.751 120.200 -0.121 0.000 2.038 35 E HA -0.152 4.206 4.350 0.014 0.000 0.195 35 E C 2.191 178.773 176.600 -0.030 0.000 1.000 35 E CA 1.114 57.475 56.400 -0.065 0.000 0.803 35 E CB -0.188 29.466 29.700 -0.076 0.000 0.750 35 E HN 0.392 nan 8.360 nan 0.000 0.448 36 M N -0.202 119.372 119.600 -0.044 0.000 2.108 36 M HA -0.186 4.302 4.480 0.014 0.000 0.261 36 M C 2.241 178.570 176.300 0.048 0.000 1.066 36 M CA 1.429 56.719 55.300 -0.017 0.000 1.107 36 M CB -0.230 32.336 32.600 -0.057 0.000 1.356 36 M HN 0.153 nan 8.290 nan 0.000 0.406 37 F N -0.182 119.708 119.950 -0.099 0.000 2.128 37 F HA -0.175 4.360 4.527 0.013 0.000 0.295 37 F C 2.691 178.496 175.800 0.008 0.000 1.100 37 F CA 1.882 59.836 58.000 -0.077 0.000 1.260 37 F CB -0.538 38.361 39.000 -0.167 0.000 1.009 37 F HN 0.092 nan 8.300 nan 0.000 0.476 38 S N -0.446 115.279 115.700 0.042 0.000 2.402 38 S HA -0.189 4.290 4.470 0.014 0.000 0.229 38 S C 1.954 176.494 174.600 -0.100 0.000 1.021 38 S CA 1.533 59.706 58.200 -0.045 0.000 0.974 38 S CB -0.435 62.796 63.200 0.052 0.000 0.800 38 S HN 0.532 nan 8.310 nan 0.000 0.484 39 E N 0.347 120.517 120.200 -0.050 0.000 2.028 39 E HA 0.017 4.375 4.350 0.014 0.000 0.190 39 E C 1.555 178.144 176.600 -0.019 0.000 0.984 39 E CA 1.158 57.535 56.400 -0.039 0.000 0.800 39 E CB -0.534 29.162 29.700 -0.008 0.000 0.758 39 E HN 0.592 nan 8.360 nan 0.000 0.448 40 F N 1.720 121.584 119.950 -0.144 0.000 2.027 40 F HA -0.323 4.212 4.527 0.014 0.000 0.297 40 F C 2.129 177.899 175.800 -0.050 0.000 1.129 40 F CA 2.288 60.205 58.000 -0.139 0.000 1.195 40 F CB -0.574 38.292 39.000 -0.222 0.000 0.960 40 F HN 0.090 nan 8.300 nan 0.000 0.485 41 D N 0.419 120.790 120.400 -0.048 0.000 2.205 41 D HA -0.295 4.354 4.640 0.014 0.000 0.190 41 D C 2.189 178.423 176.300 -0.109 0.000 1.002 41 D CA 2.082 56.053 54.000 -0.048 0.000 0.848 41 D CB -0.481 40.169 40.800 -0.249 0.000 0.975 41 D HN 0.185 nan 8.370 nan 0.000 0.449 42 K N 0.098 120.322 120.400 -0.293 0.000 2.015 42 K HA -0.164 4.164 4.320 0.014 0.000 0.220 42 K C 2.467 178.854 176.600 -0.355 0.000 1.055 42 K CA 1.909 57.797 56.287 -0.666 0.000 0.951 42 K CB -0.363 31.846 32.500 -0.485 0.000 0.725 42 K HN -0.005 nan 8.250 nan 0.000 0.449 43 R N -1.938 118.451 120.500 -0.185 0.000 2.148 43 R HA -0.058 4.290 4.340 0.014 0.000 0.227 43 R C 1.336 177.550 176.300 -0.142 0.000 1.103 43 R CA 1.378 57.418 56.100 -0.100 0.000 0.983 43 R CB -0.003 30.315 30.300 0.030 0.000 0.874 43 R HN 0.310 nan 8.270 nan 0.000 0.451 44 Y N -2.485 117.597 120.300 -0.364 0.000 2.430 44 Y HA 0.120 4.679 4.550 0.014 0.000 0.254 44 Y C 1.073 176.861 175.900 -0.186 0.000 1.088 44 Y CA 0.792 58.628 58.100 -0.440 0.000 1.267 44 Y CB 1.366 39.118 38.460 -1.180 0.000 1.204 44 Y HN 0.082 nan 8.280 nan 0.000 0.515 45 T N -4.867 109.701 114.554 0.023 0.000 3.403 45 T HA 0.147 4.506 4.350 0.014 0.000 0.308 45 T C 0.902 175.625 174.700 0.039 0.000 0.952 45 T CA -0.100 62.059 62.100 0.097 0.000 0.970 45 T CB -0.680 68.366 68.868 0.296 0.000 1.189 45 T HN 0.340 nan 8.240 nan 0.000 0.528 46 H N 0.320 119.320 119.070 -0.116 0.000 2.512 46 H HA 0.240 4.804 4.556 0.014 0.000 0.279 46 H C 2.105 177.348 175.328 -0.142 0.000 0.999 46 H CA 0.809 56.793 56.048 -0.106 0.000 1.283 46 H CB 0.400 30.117 29.762 -0.075 0.000 1.421 46 H HN 0.547 nan 8.280 nan 0.000 0.554 47 G N 0.293 109.033 108.800 -0.100 0.000 3.337 47 G HA2 0.071 4.039 3.960 0.014 0.000 0.246 47 G HA3 0.071 4.039 3.960 0.014 0.000 0.246 47 G C 0.288 175.040 174.900 -0.246 0.000 1.131 47 G CA -0.317 44.691 45.100 -0.154 0.000 0.773 47 G HN 0.018 nan 8.290 nan 0.000 0.544 48 R N -0.765 119.501 120.500 -0.390 0.000 2.939 48 R HA 0.584 4.932 4.340 0.014 0.000 0.254 48 R C 0.102 176.072 176.300 -0.550 0.000 1.123 48 R CA -0.923 54.786 56.100 -0.652 0.000 1.020 48 R CB 0.678 30.088 30.300 -1.483 0.000 1.206 48 R HN -0.044 nan 8.270 nan 0.000 0.491 49 G N 0.962 109.465 108.800 -0.495 0.000 4.294 49 G HA2 0.310 4.279 3.960 0.014 0.000 0.301 49 G HA3 0.310 4.279 3.960 0.014 0.000 0.301 49 G C -0.364 174.510 174.900 -0.044 0.000 1.321 49 G CA -0.378 44.596 45.100 -0.210 0.000 1.190 49 G HN 0.297 nan 8.290 nan 0.000 0.600 50 F N 0.866 120.793 119.950 -0.038 0.000 2.389 50 F HA 0.342 4.878 4.527 0.014 0.000 0.337 50 F C 0.914 176.665 175.800 -0.082 0.000 1.112 50 F CA -1.283 56.686 58.000 -0.052 0.000 1.192 50 F CB 1.393 40.360 39.000 -0.054 0.000 1.185 50 F HN -0.000 nan 8.300 nan 0.000 0.552 51 I N 2.646 123.290 120.570 0.123 0.000 2.436 51 I HA 0.007 4.185 4.170 0.014 0.000 0.289 51 I C 1.080 177.159 176.117 -0.063 0.000 1.083 51 I CA 0.038 61.352 61.300 0.024 0.000 1.372 51 I CB 0.108 38.122 38.000 0.024 0.000 1.408 51 I HN 0.754 nan 8.210 nan 0.000 0.516 52 T N 5.879 120.397 114.554 -0.060 0.000 2.486 52 T HA -0.208 4.150 4.350 0.014 0.000 0.257 52 T C 0.503 175.198 174.700 -0.009 0.000 1.175 52 T CA 1.019 63.077 62.100 -0.070 0.000 1.207 52 T CB -0.244 68.667 68.868 0.072 0.000 0.864 52 T HN 0.628 nan 8.240 nan 0.000 0.405 53 K N 0.627 121.049 120.400 0.036 0.000 6.958 53 K HA -0.048 4.280 4.320 0.014 0.000 0.740 53 K C 0.130 176.756 176.600 0.043 0.000 2.386 53 K CA -0.114 56.197 56.287 0.040 0.000 1.731 53 K CB -0.676 31.839 32.500 0.024 0.000 1.907 53 K HN 0.525 nan 8.250 nan 0.000 0.304 54 A N 3.591 126.435 122.820 0.040 0.000 2.291 54 A HA 0.111 4.439 4.320 0.014 0.000 0.268 54 A C 0.984 178.520 177.584 -0.080 0.000 1.579 54 A CA 0.435 52.487 52.037 0.026 0.000 0.854 54 A CB 0.014 19.055 19.000 0.069 0.000 1.370 54 A HN 0.888 nan 8.150 nan 0.000 0.576 55 I N 1.413 121.989 120.570 0.011 0.000 3.912 55 I HA -0.172 4.007 4.170 0.014 0.000 0.346 55 I C 0.741 176.879 176.117 0.035 0.000 1.073 55 I CA 0.250 61.591 61.300 0.068 0.000 2.896 55 I CB -1.500 36.578 38.000 0.130 0.000 1.923 55 I HN 0.475 nan 8.210 nan 0.000 1.382 56 N N 2.538 121.230 118.700 -0.014 0.000 2.267 56 N HA -0.015 4.734 4.740 0.014 0.000 0.269 56 N C 0.172 175.725 175.510 0.071 0.000 1.287 56 N CA -0.219 52.851 53.050 0.033 0.000 0.916 56 N CB 0.359 38.869 38.487 0.037 0.000 1.052 56 N HN 0.357 nan 8.380 nan 0.000 0.496 57 S N 0.646 116.390 115.700 0.073 0.000 2.670 57 S HA 0.083 4.562 4.470 0.014 0.000 0.328 57 S C -0.369 174.305 174.600 0.122 0.000 1.179 57 S CA -0.259 57.988 58.200 0.078 0.000 1.194 57 S CB -0.883 62.349 63.200 0.053 0.000 1.359 57 S HN 0.293 nan 8.310 nan 0.000 0.555 58 c N 5.421 124.097 118.600 0.126 0.000 2.415 58 c HA 0.242 4.820 4.570 0.014 0.000 0.369 58 c C 2.035 176.178 174.090 0.088 0.000 1.279 58 c CA -0.941 55.480 56.329 0.153 0.000 1.886 58 c CB -0.243 42.358 42.510 0.151 0.000 2.468 58 c HN 0.926 nan 8.230 nan 0.000 0.553 59 H N 1.915 121.014 119.070 0.047 0.000 2.457 59 H HA -0.116 4.449 4.556 0.015 0.000 0.297 59 H C 1.538 176.865 175.328 -0.002 0.000 1.092 59 H CA 1.954 58.008 56.048 0.011 0.000 1.309 59 H CB -0.769 29.007 29.762 0.023 0.000 1.382 59 H HN 0.707 nan 8.280 nan 0.000 0.535 60 T N -1.962 112.285 114.554 -0.511 0.000 3.113 60 T HA 0.070 4.429 4.350 0.014 0.000 0.256 60 T C 1.830 176.494 174.700 -0.059 0.000 1.131 60 T CA 0.555 62.492 62.100 -0.273 0.000 1.074 60 T CB -0.284 68.450 68.868 -0.223 0.000 0.944 60 T HN 0.229 nan 8.240 nan 0.000 0.516 61 S N 1.987 117.671 115.700 -0.025 0.000 2.547 61 S HA -0.038 4.441 4.470 0.014 0.000 0.235 61 S C 2.245 176.857 174.600 0.020 0.000 0.980 61 S CA 0.880 59.092 58.200 0.020 0.000 0.941 61 S CB -0.388 62.833 63.200 0.036 0.000 0.763 61 S HN 0.857 nan 8.310 nan 0.000 0.532 62 S N 0.807 116.514 115.700 0.012 0.000 2.425 62 S HA 0.204 4.682 4.470 0.014 0.000 0.225 62 S C 0.653 175.260 174.600 0.013 0.000 1.024 62 S CA -0.029 58.178 58.200 0.012 0.000 0.951 62 S CB -0.347 62.859 63.200 0.010 0.000 0.796 62 S HN 0.334 nan 8.310 nan 0.000 0.498 63 L N 2.338 123.572 121.223 0.019 0.000 2.426 63 L HA 0.368 4.716 4.340 0.014 0.000 0.271 63 L C 0.601 177.489 176.870 0.030 0.000 1.169 63 L CA -0.622 54.235 54.840 0.028 0.000 0.836 63 L CB 0.511 42.597 42.059 0.046 0.000 1.112 63 L HN 0.294 nan 8.230 nan 0.000 0.465 64 A N 2.856 125.687 122.820 0.019 0.000 2.476 64 A HA 0.408 4.736 4.320 0.014 0.000 0.275 64 A C 0.285 177.876 177.584 0.012 0.000 1.133 64 A CA -0.061 51.980 52.037 0.007 0.000 0.797 64 A CB -0.336 18.657 19.000 -0.012 0.000 1.081 64 A HN 0.719 nan 8.150 nan 0.000 0.510 65 T N 1.194 115.762 114.554 0.024 0.000 2.906 65 T HA 0.775 5.133 4.350 0.014 0.000 0.295 65 T C -2.984 171.719 174.700 0.004 0.000 1.061 65 T CA -1.804 60.324 62.100 0.046 0.000 1.000 65 T CB 1.840 70.809 68.868 0.167 0.000 1.103 65 T HN 0.421 nan 8.240 nan 0.000 0.486 66 P HA 0.380 nan 4.420 nan 0.000 0.280 66 P C -0.421 176.937 177.300 0.096 0.000 1.244 66 P CA -0.151 62.915 63.100 -0.056 0.000 0.784 66 P CB 1.213 32.783 31.700 -0.217 0.000 0.913 67 E N 1.117 121.354 120.200 0.062 0.000 2.609 67 E HA 0.178 4.536 4.350 0.014 0.000 0.208 67 E C -0.571 176.068 176.600 0.064 0.000 1.013 67 E CA -0.152 56.296 56.400 0.081 0.000 1.093 67 E CB -0.175 29.559 29.700 0.057 0.000 1.129 67 E HN 0.523 nan 8.360 nan 0.000 0.450 68 D N -1.792 118.648 120.400 0.066 0.000 3.057 68 D HA 0.289 4.937 4.640 0.014 0.000 0.328 68 D C 0.264 176.604 176.300 0.067 0.000 1.317 68 D CA -0.529 53.499 54.000 0.048 0.000 0.973 68 D CB 0.768 41.578 40.800 0.017 0.000 1.424 68 D HN -0.062 nan 8.370 nan 0.000 0.569 69 K N -0.696 119.732 120.400 0.046 0.000 2.424 69 K HA 0.156 4.484 4.320 0.014 0.000 0.198 69 K C 1.369 177.980 176.600 0.019 0.000 1.190 69 K CA 0.060 56.381 56.287 0.057 0.000 0.935 69 K CB 0.252 32.788 32.500 0.060 0.000 1.087 69 K HN 0.379 nan 8.250 nan 0.000 0.524 70 E N 0.957 121.159 120.200 0.003 0.000 2.107 70 E HA -0.159 4.200 4.350 0.014 0.000 0.191 70 E C 1.903 178.476 176.600 -0.045 0.000 0.982 70 E CA 1.013 57.405 56.400 -0.013 0.000 0.809 70 E CB 0.223 29.919 29.700 -0.008 0.000 0.756 70 E HN 0.235 nan 8.360 nan 0.000 0.459 71 Q N -0.251 119.517 119.800 -0.053 0.000 2.096 71 Q HA -0.221 4.127 4.340 0.014 0.000 0.204 71 Q C 2.116 177.998 176.000 -0.196 0.000 0.982 71 Q CA 1.611 57.356 55.803 -0.098 0.000 0.850 71 Q CB -0.171 28.522 28.738 -0.074 0.000 0.901 71 Q HN 0.397 nan 8.270 nan 0.000 0.422 72 A N 0.310 123.004 122.820 -0.209 0.000 1.898 72 A HA -0.226 4.103 4.320 0.014 0.000 0.216 72 A C 1.889 179.283 177.584 -0.317 0.000 1.181 72 A CA 1.387 53.169 52.037 -0.425 0.000 0.620 72 A CB -0.433 18.476 19.000 -0.151 0.000 0.819 72 A HN 0.393 nan 8.150 nan 0.000 0.442 73 Q N -1.024 118.717 119.800 -0.099 0.000 2.046 73 Q HA -0.175 4.174 4.340 0.014 0.000 0.200 73 Q C 2.284 178.248 176.000 -0.059 0.000 0.975 73 Q CA 1.353 57.140 55.803 -0.027 0.000 0.836 73 Q CB -0.165 28.576 28.738 0.006 0.000 0.896 73 Q HN 0.546 nan 8.270 nan 0.000 0.428 74 Q N 0.065 119.815 119.800 -0.083 0.000 2.234 74 Q HA -0.099 4.249 4.340 0.014 0.000 0.206 74 Q C 0.833 176.770 176.000 -0.106 0.000 0.980 74 Q CA 0.760 56.516 55.803 -0.077 0.000 0.869 74 Q CB -0.240 28.454 28.738 -0.073 0.000 0.912 74 Q HN 0.424 nan 8.270 nan 0.000 0.436 75 M N 1.476 120.959 119.600 -0.195 0.000 2.249 75 M HA -0.050 4.438 4.480 0.014 0.000 0.340 75 M C 0.063 176.285 176.300 -0.129 0.000 1.166 75 M CA -0.014 55.142 55.300 -0.240 0.000 1.115 75 M CB 0.359 32.645 32.600 -0.523 0.000 1.606 75 M HN -0.058 nan 8.290 nan 0.000 0.448 76 N N 2.917 121.560 118.700 -0.094 0.000 2.365 76 N HA -0.109 4.639 4.740 0.014 0.000 0.265 76 N C 0.615 176.120 175.510 -0.009 0.000 1.288 76 N CA 0.510 53.534 53.050 -0.044 0.000 0.869 76 N CB 0.697 39.152 38.487 -0.052 0.000 1.071 76 N HN 0.711 nan 8.380 nan 0.000 0.480 77 Q N 3.111 122.935 119.800 0.041 0.000 2.050 77 Q HA -0.245 4.104 4.340 0.014 0.000 0.202 77 Q C 1.472 177.436 176.000 -0.061 0.000 0.980 77 Q CA 1.269 57.140 55.803 0.114 0.000 0.840 77 Q CB 0.027 28.889 28.738 0.206 0.000 0.898 77 Q HN 0.590 nan 8.270 nan 0.000 0.424 78 K N 0.316 120.480 120.400 -0.393 0.000 2.044 78 K HA -0.200 4.129 4.320 0.014 0.000 0.210 78 K C 1.416 177.904 176.600 -0.187 0.000 1.049 78 K CA 1.910 57.849 56.287 -0.580 0.000 0.927 78 K CB -0.107 32.058 32.500 -0.559 0.000 0.713 78 K HN 0.326 nan 8.250 nan 0.000 0.443 79 D N -0.170 120.177 120.400 -0.089 0.000 2.178 79 D HA -0.142 4.506 4.640 0.014 0.000 0.202 79 D C 1.740 178.082 176.300 0.069 0.000 0.974 79 D CA 0.663 54.651 54.000 -0.020 0.000 0.841 79 D CB -0.433 40.347 40.800 -0.035 0.000 0.953 79 D HN 0.271 nan 8.370 nan 0.000 0.478 80 F N 0.781 120.664 119.950 -0.113 0.000 2.146 80 F HA -0.126 4.410 4.527 0.014 0.000 0.298 80 F C 2.054 177.808 175.800 -0.077 0.000 1.096 80 F CA 0.512 58.438 58.000 -0.123 0.000 1.275 80 F CB 0.176 39.101 39.000 -0.126 0.000 1.008 80 F HN -0.105 nan 8.300 nan 0.000 0.480 81 L N -0.643 120.619 121.223 0.064 0.000 2.156 81 L HA -0.185 4.164 4.340 0.014 0.000 0.208 81 L C 2.349 179.224 176.870 0.008 0.000 1.095 81 L CA 0.969 55.795 54.840 -0.022 0.000 0.770 81 L CB -0.475 41.594 42.059 0.017 0.000 0.914 81 L HN 0.029 nan 8.230 nan 0.000 0.439 82 S N -0.227 115.490 115.700 0.027 0.000 2.395 82 S HA -0.086 4.392 4.470 0.014 0.000 0.225 82 S C 1.917 176.553 174.600 0.060 0.000 1.027 82 S CA 0.538 58.759 58.200 0.034 0.000 0.965 82 S CB -0.209 63.004 63.200 0.022 0.000 0.812 82 S HN 0.293 nan 8.310 nan 0.000 0.482 83 L N 1.576 122.848 121.223 0.082 0.000 1.990 83 L HA -0.183 4.165 4.340 0.014 0.000 0.213 83 L C 2.127 179.072 176.870 0.125 0.000 1.072 83 L CA 1.811 56.718 54.840 0.112 0.000 0.755 83 L CB -0.525 41.626 42.059 0.153 0.000 0.889 83 L HN 0.328 nan 8.230 nan 0.000 0.432 84 I N -1.100 119.529 120.570 0.099 0.000 2.208 84 I HA -0.308 3.870 4.170 0.014 0.000 0.245 84 I C 2.433 178.597 176.117 0.079 0.000 1.097 84 I CA 1.083 62.439 61.300 0.094 0.000 1.363 84 I CB -0.292 37.717 38.000 0.014 0.000 1.051 84 I HN 0.083 nan 8.210 nan 0.000 0.413 85 V N 0.000 119.947 119.914 0.055 0.000 2.343 85 V HA -0.261 3.867 4.120 0.014 0.000 0.247 85 V C 2.498 178.640 176.094 0.080 0.000 1.051 85 V CA 2.156 64.486 62.300 0.050 0.000 1.036 85 V CB -0.573 31.270 31.823 0.033 0.000 0.654 85 V HN 0.385 nan 8.190 nan 0.000 0.451 86 S N 0.162 115.926 115.700 0.106 0.000 2.356 86 S HA -0.130 4.348 4.470 0.014 0.000 0.223 86 S C 1.946 176.645 174.600 0.164 0.000 1.032 86 S CA 1.474 59.763 58.200 0.149 0.000 1.005 86 S CB -0.292 62.993 63.200 0.142 0.000 0.867 86 S HN 0.408 nan 8.310 nan 0.000 0.449 87 I N 1.814 122.483 120.570 0.165 0.000 2.127 87 I HA -0.167 4.011 4.170 0.014 0.000 0.241 87 I C 2.251 178.541 176.117 0.287 0.000 1.075 87 I CA 1.410 62.840 61.300 0.217 0.000 1.334 87 I CB -1.565 36.578 38.000 0.238 0.000 1.040 87 I HN 0.271 nan 8.210 nan 0.000 0.405 88 L N 0.024 121.367 121.223 0.199 0.000 2.046 88 L HA -0.183 4.166 4.340 0.014 0.000 0.208 88 L C 2.792 179.739 176.870 0.129 0.000 1.077 88 L CA 1.268 56.211 54.840 0.171 0.000 0.747 88 L CB -0.539 41.565 42.059 0.074 0.000 0.896 88 L HN 0.211 nan 8.230 nan 0.000 0.432 89 R N -0.163 120.364 120.500 0.044 0.000 2.189 89 R HA -0.118 4.231 4.340 0.014 0.000 0.218 89 R C 2.469 178.647 176.300 -0.203 0.000 1.074 89 R CA 1.177 57.207 56.100 -0.116 0.000 0.991 89 R CB 0.009 30.184 30.300 -0.208 0.000 0.883 89 R HN 0.413 nan 8.270 nan 0.000 0.457 90 S N -1.195 114.509 115.700 0.007 0.000 2.461 90 S HA -0.097 4.381 4.470 0.014 0.000 0.228 90 S C 1.039 175.597 174.600 -0.071 0.000 1.005 90 S CA 0.103 58.343 58.200 0.067 0.000 0.942 90 S CB -0.239 63.067 63.200 0.176 0.000 0.776 90 S HN 0.493 nan 8.310 nan 0.000 0.514 91 W N 2.033 123.363 121.300 0.050 0.000 3.405 91 W HA 0.447 5.115 4.660 0.012 0.000 0.300 91 W C 1.758 178.209 176.519 -0.112 0.000 1.286 91 W CA -0.617 56.708 57.345 -0.033 0.000 1.762 91 W CB -0.463 28.985 29.460 -0.019 0.000 1.087 91 W HN 0.359 nan 8.180 nan 0.000 0.703 92 N N 0.470 119.182 118.700 0.021 0.000 2.092 92 N HA -0.181 4.568 4.740 0.014 0.000 0.189 92 N C 1.796 177.300 175.510 -0.010 0.000 1.040 92 N CA 1.546 54.587 53.050 -0.015 0.000 0.845 92 N CB -0.130 38.302 38.487 -0.093 0.000 1.017 92 N HN 0.131 nan 8.380 nan 0.000 0.426 93 E N 0.053 120.234 120.200 -0.033 0.000 2.031 93 E HA -0.105 4.253 4.350 0.014 0.000 0.193 93 E C -0.919 175.668 176.600 -0.022 0.000 0.994 93 E CA 1.160 57.619 56.400 0.099 0.000 0.800 93 E CB -0.593 29.232 29.700 0.208 0.000 0.752 93 E HN 0.327 nan 8.360 nan 0.000 0.447 94 P HA -0.156 nan 4.420 nan 0.000 0.218 94 P C 1.539 178.558 177.300 -0.468 0.000 1.148 94 P CA 1.148 63.437 63.100 -1.352 0.000 0.822 94 P CB -0.069 30.523 31.700 -1.846 0.000 0.784 95 L N -2.371 118.759 121.223 -0.156 0.000 2.179 95 L HA -0.097 4.251 4.340 0.014 0.000 0.208 95 L C 2.819 179.676 176.870 -0.023 0.000 1.096 95 L CA 0.912 55.733 54.840 -0.031 0.000 0.779 95 L CB -0.798 41.285 42.059 0.039 0.000 0.922 95 L HN -0.093 nan 8.230 nan 0.000 0.443 96 Y N -0.146 120.088 120.300 -0.111 0.000 2.200 96 Y HA -0.263 4.290 4.550 0.005 0.000 0.290 96 Y C 2.741 178.541 175.900 -0.168 0.000 1.137 96 Y CA 1.659 59.672 58.100 -0.145 0.000 1.163 96 Y CB -0.197 38.148 38.460 -0.192 0.000 0.988 96 Y HN 0.184 nan 8.280 nan 0.000 0.518 97 H N -0.222 118.802 119.070 -0.076 0.000 2.395 97 H HA -0.144 4.422 4.556 0.017 0.000 0.299 97 H C 2.503 177.794 175.328 -0.060 0.000 1.070 97 H CA 1.437 57.453 56.048 -0.054 0.000 1.356 97 H CB -0.329 29.566 29.762 0.221 0.000 1.401 97 H HN 0.390 nan 8.280 nan 0.000 0.524 98 L N 0.593 121.832 121.223 0.027 0.000 1.971 98 L HA -0.208 4.140 4.340 0.014 0.000 0.215 98 L C 2.448 179.336 176.870 0.029 0.000 1.072 98 L CA 1.412 56.293 54.840 0.068 0.000 0.758 98 L CB -0.443 41.627 42.059 0.018 0.000 0.889 98 L HN 0.058 nan 8.230 nan 0.000 0.433 99 V N -0.375 119.495 119.914 -0.073 0.000 2.332 99 V HA -0.304 3.825 4.120 0.014 0.000 0.248 99 V C 2.541 178.551 176.094 -0.140 0.000 1.055 99 V CA 2.362 64.599 62.300 -0.104 0.000 1.038 99 V CB -0.748 30.995 31.823 -0.133 0.000 0.651 99 V HN 0.536 nan 8.190 nan 0.000 0.450 100 T N -1.048 113.346 114.554 -0.265 0.000 2.867 100 T HA -0.152 4.206 4.350 0.014 0.000 0.268 100 T C 1.871 176.527 174.700 -0.073 0.000 1.057 100 T CA 1.437 63.382 62.100 -0.259 0.000 1.136 100 T CB -0.063 68.504 68.868 -0.502 0.000 0.874 100 T HN 0.410 nan 8.240 nan 0.000 0.466 101 E N 0.584 120.791 120.200 0.012 0.000 2.033 101 E HA -0.008 4.350 4.350 0.014 0.000 0.189 101 E C 2.282 178.948 176.600 0.109 0.000 0.979 101 E CA 0.465 56.939 56.400 0.123 0.000 0.802 101 E CB -0.429 29.422 29.700 0.251 0.000 0.763 101 E HN 0.186 nan 8.360 nan 0.000 0.449 102 V N 0.931 120.894 119.914 0.081 0.000 2.231 102 V HA -0.321 3.808 4.120 0.014 0.000 0.248 102 V C 2.470 178.567 176.094 0.006 0.000 1.054 102 V CA 2.336 64.642 62.300 0.011 0.000 1.015 102 V CB -0.610 31.197 31.823 -0.026 0.000 0.638 102 V HN 0.202 nan 8.190 nan 0.000 0.444 103 R N 0.981 121.474 120.500 -0.011 0.000 2.097 103 R HA -0.071 4.277 4.340 0.014 0.000 0.236 103 R C 1.438 177.737 176.300 -0.001 0.000 1.135 103 R CA 1.536 57.627 56.100 -0.016 0.000 0.934 103 R CB -1.113 29.163 30.300 -0.040 0.000 0.846 103 R HN 0.567 nan 8.270 nan 0.000 0.431 104 G N -0.327 108.473 108.800 0.001 0.000 2.690 104 G HA2 -0.008 3.961 3.960 0.014 0.000 0.239 104 G HA3 -0.008 3.961 3.960 0.014 0.000 0.239 104 G C 0.613 175.533 174.900 0.032 0.000 1.233 104 G CA 0.158 45.269 45.100 0.017 0.000 0.847 104 G HN 0.612 nan 8.290 nan 0.000 0.588 105 M N -0.437 119.183 119.600 0.034 0.000 2.503 105 M HA -0.367 4.121 4.480 0.014 0.000 0.276 105 M C 1.508 177.831 176.300 0.038 0.000 0.583 105 M CA 2.741 58.062 55.300 0.037 0.000 0.829 105 M CB -0.959 31.667 32.600 0.044 0.000 1.725 105 M HN 0.865 nan 8.290 nan 0.000 0.445 106 Q N 1.563 121.392 119.800 0.049 0.000 2.579 106 Q HA -0.172 4.176 4.340 0.014 0.000 0.390 106 Q C 0.114 176.137 176.000 0.039 0.000 1.327 106 Q CA 1.618 57.451 55.803 0.050 0.000 1.085 106 Q CB 0.509 29.279 28.738 0.052 0.000 1.226 106 Q HN 0.560 nan 8.270 nan 0.000 0.471 107 E N 1.897 122.124 120.200 0.045 0.000 3.497 107 E HA 0.309 4.667 4.350 0.014 0.000 0.384 107 E C 1.301 177.925 176.600 0.040 0.000 0.451 107 E CA 0.456 56.879 56.400 0.038 0.000 2.217 107 E CB -1.140 28.580 29.700 0.034 0.000 2.185 107 E HN 0.709 nan 8.360 nan 0.000 0.461 108 A N 2.399 125.245 122.820 0.043 0.000 1.873 108 A HA -0.169 4.159 4.320 0.014 0.000 0.219 108 A C -1.099 176.514 177.584 0.048 0.000 1.269 108 A CA 2.240 54.301 52.037 0.041 0.000 0.671 108 A CB -2.429 16.593 19.000 0.037 0.000 0.842 108 A HN 0.369 nan 8.150 nan 0.000 0.460 109 P HA -0.035 nan 4.420 nan 0.000 0.196 109 P C -0.026 177.289 177.300 0.025 0.000 1.360 109 P CA 0.763 63.903 63.100 0.065 0.000 1.128 109 P CB -0.067 31.666 31.700 0.054 0.000 1.750 110 E N 1.798 122.011 120.200 0.022 0.000 2.204 110 E HA -0.115 4.244 4.350 0.014 0.000 0.194 110 E C 2.110 178.714 176.600 0.007 0.000 0.989 110 E CA 1.434 57.841 56.400 0.011 0.000 0.824 110 E CB -0.436 29.270 29.700 0.011 0.000 0.756 110 E HN 0.386 nan 8.360 nan 0.000 0.477 111 A N -0.058 122.769 122.820 0.012 0.000 1.930 111 A HA -0.020 4.309 4.320 0.014 0.000 0.215 111 A C 2.163 179.747 177.584 0.001 0.000 1.176 111 A CA 0.754 52.795 52.037 0.008 0.000 0.632 111 A CB -0.362 18.645 19.000 0.011 0.000 0.819 111 A HN 0.249 nan 8.150 nan 0.000 0.445 112 I N -0.686 119.885 120.570 0.002 0.000 2.315 112 I HA -0.185 3.993 4.170 0.014 0.000 0.248 112 I C 2.394 178.495 176.117 -0.027 0.000 1.117 112 I CA 0.811 62.102 61.300 -0.015 0.000 1.404 112 I CB -0.165 37.821 38.000 -0.024 0.000 1.071 112 I HN 0.365 nan 8.210 nan 0.000 0.419 113 L N 0.355 121.565 121.223 -0.021 0.000 1.994 113 L HA -0.215 4.133 4.340 0.014 0.000 0.208 113 L C 2.698 179.555 176.870 -0.021 0.000 1.071 113 L CA 2.079 56.904 54.840 -0.024 0.000 0.745 113 L CB -0.913 41.135 42.059 -0.017 0.000 0.892 113 L HN 0.181 nan 8.230 nan 0.000 0.431 114 S N -0.726 114.967 115.700 -0.013 0.000 2.399 114 S HA -0.340 4.138 4.470 0.014 0.000 0.235 114 S C 2.108 176.699 174.600 -0.014 0.000 1.063 114 S CA 2.198 60.393 58.200 -0.008 0.000 1.070 114 S CB -0.316 62.883 63.200 -0.001 0.000 0.904 114 S HN 0.575 nan 8.310 nan 0.000 0.456 115 K N 0.124 120.510 120.400 -0.025 0.000 2.228 115 K HA 0.173 4.502 4.320 0.014 0.000 0.202 115 K C 2.358 178.920 176.600 -0.064 0.000 1.051 115 K CA 0.808 57.068 56.287 -0.045 0.000 0.960 115 K CB -0.244 32.225 32.500 -0.052 0.000 0.743 115 K HN 0.452 nan 8.250 nan 0.000 0.458 116 A N 0.887 123.675 122.820 -0.053 0.000 1.897 116 A HA -0.071 4.257 4.320 0.014 0.000 0.215 116 A C 2.264 179.816 177.584 -0.052 0.000 1.181 116 A CA 0.945 52.947 52.037 -0.059 0.000 0.620 116 A CB -0.452 18.520 19.000 -0.047 0.000 0.821 116 A HN 0.031 nan 8.150 nan 0.000 0.443 117 V N 0.310 120.201 119.914 -0.038 0.000 2.332 117 V HA -0.247 3.881 4.120 0.014 0.000 0.248 117 V C 2.580 178.662 176.094 -0.021 0.000 1.055 117 V CA 2.196 64.481 62.300 -0.026 0.000 1.038 117 V CB -0.716 31.098 31.823 -0.016 0.000 0.651 117 V HN 0.522 nan 8.190 nan 0.000 0.450 118 E N -0.121 120.064 120.200 -0.024 0.000 2.047 118 E HA -0.152 4.206 4.350 0.014 0.000 0.191 118 E C 2.309 178.873 176.600 -0.060 0.000 0.987 118 E CA 1.208 57.598 56.400 -0.018 0.000 0.799 118 E CB -0.174 29.523 29.700 -0.004 0.000 0.752 118 E HN 0.448 nan 8.360 nan 0.000 0.449 119 I N 1.168 121.673 120.570 -0.109 0.000 2.208 119 I HA -0.241 3.937 4.170 0.014 0.000 0.245 119 I C 2.416 178.481 176.117 -0.088 0.000 1.097 119 I CA 1.208 62.421 61.300 -0.145 0.000 1.363 119 I CB -0.947 36.950 38.000 -0.172 0.000 1.051 119 I HN 0.211 nan 8.210 nan 0.000 0.413 120 E N 0.662 120.829 120.200 -0.054 0.000 2.051 120 E HA -0.262 4.096 4.350 0.014 0.000 0.192 120 E C 2.034 178.628 176.600 -0.009 0.000 0.991 120 E CA 1.456 57.843 56.400 -0.022 0.000 0.799 120 E CB 0.192 29.887 29.700 -0.008 0.000 0.748 120 E HN 0.326 nan 8.360 nan 0.000 0.449 121 E N 0.124 120.320 120.200 -0.006 0.000 2.072 121 E HA -0.136 4.222 4.350 0.014 0.000 0.190 121 E C 2.097 178.702 176.600 0.007 0.000 0.982 121 E CA 0.891 57.294 56.400 0.006 0.000 0.803 121 E CB 0.036 29.745 29.700 0.014 0.000 0.755 121 E HN 0.164 nan 8.360 nan 0.000 0.453 122 Q N -0.210 119.594 119.800 0.007 0.000 2.124 122 Q HA -0.110 4.239 4.340 0.014 0.000 0.202 122 Q C 2.229 178.227 176.000 -0.004 0.000 0.977 122 Q CA 1.652 57.468 55.803 0.022 0.000 0.850 122 Q CB -0.735 28.030 28.738 0.044 0.000 0.901 122 Q HN 0.307 nan 8.270 nan 0.000 0.429 123 T N 1.694 116.230 114.554 -0.031 0.000 2.635 123 T HA -0.190 4.168 4.350 0.014 0.000 0.267 123 T C 1.857 176.551 174.700 -0.010 0.000 1.040 123 T CA 1.825 63.908 62.100 -0.028 0.000 1.156 123 T CB -0.123 68.728 68.868 -0.027 0.000 0.863 123 T HN 0.282 nan 8.240 nan 0.000 0.430 124 K N 0.278 120.674 120.400 -0.007 0.000 2.097 124 K HA -0.055 4.273 4.320 0.014 0.000 0.206 124 K C 2.521 179.115 176.600 -0.010 0.000 1.049 124 K CA 1.083 57.365 56.287 -0.009 0.000 0.933 124 K CB -0.111 32.384 32.500 -0.007 0.000 0.717 124 K HN 0.054 nan 8.250 nan 0.000 0.442 125 R N 1.017 121.515 120.500 -0.004 0.000 2.073 125 R HA -0.122 4.227 4.340 0.014 0.000 0.234 125 R C 2.080 178.373 176.300 -0.010 0.000 1.134 125 R CA 1.131 57.230 56.100 -0.002 0.000 0.952 125 R CB -0.546 29.762 30.300 0.013 0.000 0.850 125 R HN 0.119 nan 8.270 nan 0.000 0.433 126 L N 0.276 121.493 121.223 -0.010 0.000 2.083 126 L HA -0.062 4.286 4.340 0.014 0.000 0.209 126 L C 1.983 178.832 176.870 -0.034 0.000 1.083 126 L CA 1.596 56.423 54.840 -0.021 0.000 0.752 126 L CB -0.475 41.574 42.059 -0.017 0.000 0.899 126 L HN 0.353 nan 8.230 nan 0.000 0.433 127 L N -0.592 120.617 121.223 -0.024 0.000 2.046 127 L HA -0.219 4.129 4.340 0.014 0.000 0.208 127 L C 2.546 179.396 176.870 -0.033 0.000 1.077 127 L CA 1.814 56.639 54.840 -0.024 0.000 0.747 127 L CB -0.229 41.819 42.059 -0.018 0.000 0.896 127 L HN 0.474 nan 8.230 nan 0.000 0.432 128 E N 0.132 120.313 120.200 -0.032 0.000 2.106 128 E HA -0.290 4.068 4.350 0.014 0.000 0.192 128 E C 2.132 178.703 176.600 -0.048 0.000 0.984 128 E CA 1.202 57.582 56.400 -0.033 0.000 0.806 128 E CB -0.120 29.564 29.700 -0.026 0.000 0.750 128 E HN 0.131 nan 8.360 nan 0.000 0.458 129 R N -0.454 120.011 120.500 -0.059 0.000 2.073 129 R HA -0.010 4.339 4.340 0.014 0.000 0.234 129 R C 2.118 178.343 176.300 -0.126 0.000 1.134 129 R CA 1.895 57.941 56.100 -0.090 0.000 0.952 129 R CB -0.356 29.889 30.300 -0.092 0.000 0.850 129 R HN 0.285 nan 8.270 nan 0.000 0.433 130 M N 0.269 119.802 119.600 -0.111 0.000 2.229 130 M HA -0.071 4.417 4.480 0.014 0.000 0.264 130 M C 1.742 177.991 176.300 -0.085 0.000 1.063 130 M CA 1.509 56.735 55.300 -0.123 0.000 1.114 130 M CB -0.681 31.869 32.600 -0.083 0.000 1.387 130 M HN 0.212 nan 8.290 nan 0.000 0.420 131 E N 0.004 120.170 120.200 -0.056 0.000 2.106 131 E HA -0.117 4.242 4.350 0.014 0.000 0.192 131 E C 2.140 178.719 176.600 -0.035 0.000 0.984 131 E CA 0.853 57.233 56.400 -0.033 0.000 0.806 131 E CB -0.049 29.638 29.700 -0.023 0.000 0.750 131 E HN 0.427 nan 8.360 nan 0.000 0.458 132 L N 0.867 122.059 121.223 -0.052 0.000 2.027 132 L HA -0.186 4.162 4.340 0.014 0.000 0.206 132 L C 2.415 179.249 176.870 -0.060 0.000 1.074 132 L CA 0.569 55.380 54.840 -0.050 0.000 0.745 132 L CB -0.436 41.590 42.059 -0.055 0.000 0.898 132 L HN 0.193 nan 8.230 nan 0.000 0.433 133 I N -0.233 120.268 120.570 -0.116 0.000 2.113 133 I HA -0.318 3.860 4.170 0.014 0.000 0.242 133 I C 2.619 178.720 176.117 -0.027 0.000 1.064 133 I CA 1.635 62.852 61.300 -0.139 0.000 1.320 133 I CB -1.002 36.807 38.000 -0.319 0.000 1.028 133 I HN 0.094 nan 8.210 nan 0.000 0.406 134 V N 0.848 120.756 119.914 -0.009 0.000 2.287 134 V HA -0.273 3.855 4.120 0.014 0.000 0.248 134 V C 2.591 178.722 176.094 0.062 0.000 1.053 134 V CA 2.210 64.544 62.300 0.058 0.000 1.027 134 V CB -0.745 31.102 31.823 0.040 0.000 0.646 134 V HN 0.398 nan 8.190 nan 0.000 0.447 135 S N -1.098 114.618 115.700 0.026 0.000 2.419 135 S HA -0.278 4.201 4.470 0.014 0.000 0.233 135 S C 1.931 176.538 174.600 0.013 0.000 1.016 135 S CA 1.635 59.848 58.200 0.021 0.000 0.974 135 S CB -0.236 62.968 63.200 0.006 0.000 0.786 135 S HN 0.662 nan 8.310 nan 0.000 0.492 136 Q N -0.004 119.799 119.800 0.006 0.000 2.204 136 Q HA 0.077 4.425 4.340 0.014 0.000 0.198 136 Q C 1.907 177.893 176.000 -0.024 0.000 0.946 136 Q CA 0.744 56.544 55.803 -0.004 0.000 0.859 136 Q CB 0.222 28.960 28.738 0.000 0.000 0.946 136 Q HN 0.378 nan 8.270 nan 0.000 0.474 137 V N -0.992 118.906 119.914 -0.027 0.000 2.575 137 V HA -0.029 4.099 4.120 0.014 0.000 0.242 137 V C 0.032 175.913 176.094 -0.354 0.000 1.045 137 V CA 1.054 63.264 62.300 -0.150 0.000 1.065 137 V CB -0.011 31.773 31.823 -0.066 0.000 0.717 137 V HN 0.267 nan 8.190 nan 0.000 0.467 138 H N 0.433 119.519 119.070 0.028 0.000 2.380 138 H HA 0.275 4.839 4.556 0.014 0.000 0.231 138 H C -2.016 173.322 175.328 0.017 0.000 1.415 138 H CA -1.404 54.658 56.048 0.024 0.000 1.433 138 H CB 0.937 30.716 29.762 0.029 0.000 1.544 138 H HN 0.191 nan 8.280 nan 0.000 0.503 139 P HA -0.159 nan 4.420 nan 0.000 0.230 139 P C 1.117 178.450 177.300 0.056 0.000 1.158 139 P CA 0.882 64.012 63.100 0.050 0.000 0.769 139 P CB 0.570 32.283 31.700 0.022 0.000 0.807 140 E N -0.407 119.838 120.200 0.074 0.000 2.481 140 E HA -0.011 4.347 4.350 0.014 0.000 0.195 140 E C 0.029 176.664 176.600 0.059 0.000 1.047 140 E CA 0.342 56.779 56.400 0.061 0.000 0.867 140 E CB -1.199 28.539 29.700 0.064 0.000 0.858 140 E HN 0.012 nan 8.360 nan 0.000 0.513 141 T N 2.214 116.812 114.554 0.074 0.000 2.902 141 T HA 0.116 4.475 4.350 0.014 0.000 0.301 141 T C 0.002 174.724 174.700 0.036 0.000 1.012 141 T CA 0.255 62.385 62.100 0.049 0.000 1.151 141 T CB 0.698 69.599 68.868 0.055 0.000 0.946 141 T HN -0.007 nan 8.240 nan 0.000 0.542 142 K N 2.383 122.799 120.400 0.026 0.000 2.087 142 K HA 0.234 4.562 4.320 0.014 0.000 0.255 142 K C 0.217 176.831 176.600 0.024 0.000 0.988 142 K CA -0.702 55.599 56.287 0.023 0.000 0.915 142 K CB 0.587 33.098 32.500 0.019 0.000 1.043 142 K HN 0.389 nan 8.250 nan 0.000 0.457 143 E N 2.314 122.528 120.200 0.024 0.000 3.025 143 E HA -0.217 4.141 4.350 0.014 0.000 0.248 143 E C 0.719 177.339 176.600 0.034 0.000 0.938 143 E CA 0.357 56.773 56.400 0.027 0.000 0.958 143 E CB 0.066 29.781 29.700 0.025 0.000 0.898 143 E HN 0.547 nan 8.360 nan 0.000 0.537 144 N N 3.978 122.703 118.700 0.041 0.000 2.000 144 N HA -0.287 4.461 4.740 0.014 0.000 0.198 144 N C 1.060 176.610 175.510 0.067 0.000 1.057 144 N CA 2.187 55.268 53.050 0.052 0.000 0.858 144 N CB 0.119 38.642 38.487 0.060 0.000 1.057 144 N HN 0.717 nan 8.380 nan 0.000 0.423 145 E N -1.352 118.906 120.200 0.097 0.000 3.708 145 E HA -0.250 4.109 4.350 0.014 0.000 0.307 145 E C -0.385 176.281 176.600 0.109 0.000 0.696 145 E CA 1.661 58.132 56.400 0.118 0.000 1.048 145 E CB -2.053 27.686 29.700 0.065 0.000 1.556 145 E HN 0.543 nan 8.360 nan 0.000 0.448 146 I N 1.929 122.552 120.570 0.089 0.000 2.304 146 I HA 0.433 4.612 4.170 0.014 0.000 0.291 146 I C -0.381 175.812 176.117 0.128 0.000 1.018 146 I CA -0.878 60.442 61.300 0.034 0.000 1.260 146 I CB 0.453 38.460 38.000 0.011 0.000 1.390 146 I HN 0.216 nan 8.210 nan 0.000 0.475 147 Y N 6.143 126.459 120.300 0.026 0.000 2.479 147 Y HA 0.675 5.233 4.550 0.014 0.000 0.338 147 Y C -2.949 172.974 175.900 0.039 0.000 1.055 147 Y CA -3.169 54.952 58.100 0.034 0.000 1.023 147 Y CB 0.627 39.110 38.460 0.038 0.000 1.287 147 Y HN 0.315 nan 8.280 nan 0.000 0.447 148 P HA 0.031 nan 4.420 nan 0.000 0.265 148 P C -0.126 177.280 177.300 0.178 0.000 1.193 148 P CA -0.065 63.092 63.100 0.095 0.000 0.765 148 P CB 1.774 33.537 31.700 0.105 0.000 0.823 149 V N 4.388 124.342 119.914 0.068 0.000 2.881 149 V HA 0.281 4.410 4.120 0.014 0.000 0.303 149 V C -0.634 175.546 176.094 0.144 0.000 1.070 149 V CA -0.198 62.153 62.300 0.086 0.000 1.074 149 V CB 0.555 32.371 31.823 -0.011 0.000 1.012 149 V HN 0.701 nan 8.190 nan 0.000 0.482 150 W N 4.206 125.422 121.300 -0.141 0.000 2.702 150 W HA 0.597 5.263 4.660 0.011 0.000 0.331 150 W C 0.006 176.407 176.519 -0.197 0.000 1.049 150 W CA -0.517 56.652 57.345 -0.293 0.000 1.230 150 W CB 2.090 31.239 29.460 -0.519 0.000 1.408 150 W HN 0.441 nan 8.180 nan 0.000 0.492 151 S N 3.157 118.339 115.700 -0.862 0.000 2.902 151 S HA 0.184 4.662 4.470 0.014 0.000 0.250 151 S C 0.880 174.847 174.600 -1.054 0.000 1.046 151 S CA -0.022 57.681 58.200 -0.828 0.000 1.069 151 S CB 0.862 63.821 63.200 -0.401 0.000 0.967 151 S HN 0.761 nan 8.310 nan 0.000 0.530 152 G N 0.994 108.644 108.800 -1.917 0.000 2.880 152 G HA2 0.097 4.065 3.960 0.014 0.000 0.209 152 G HA3 0.097 4.065 3.960 0.014 0.000 0.209 152 G C 1.159 175.572 174.900 -0.812 0.000 1.157 152 G CA -0.086 44.401 45.100 -1.021 0.000 0.779 152 G HN 0.421 nan 8.290 nan 0.000 0.539 153 L N 0.893 121.411 121.223 -1.176 0.000 1.971 153 L HA -0.077 4.271 4.340 0.014 0.000 0.215 153 L C 0.054 176.738 176.870 -0.310 0.000 1.072 153 L CA 2.137 56.636 54.840 -0.569 0.000 0.758 153 L CB -0.971 40.750 42.059 -0.563 0.000 0.889 153 L HN 0.127 nan 8.230 nan 0.000 0.433 154 P HA -0.188 nan 4.420 nan 0.000 0.216 154 P C 1.871 179.085 177.300 -0.143 0.000 1.157 154 P CA 2.298 65.288 63.100 -0.184 0.000 0.880 154 P CB -0.110 31.480 31.700 -0.184 0.000 0.791 155 S N -1.259 114.337 115.700 -0.174 0.000 2.428 155 S HA -0.060 4.419 4.470 0.014 0.000 0.230 155 S C 1.941 176.474 174.600 -0.111 0.000 1.014 155 S CA 0.800 58.928 58.200 -0.121 0.000 0.957 155 S CB -1.535 61.594 63.200 -0.118 0.000 0.784 155 S HN 0.062 nan 8.310 nan 0.000 0.499 156 L N 1.526 122.651 121.223 -0.163 0.000 2.141 156 L HA -0.072 4.277 4.340 0.014 0.000 0.209 156 L C 2.393 179.255 176.870 -0.014 0.000 1.094 156 L CA 1.414 56.126 54.840 -0.214 0.000 0.763 156 L CB -0.661 41.248 42.059 -0.251 0.000 0.908 156 L HN 0.622 nan 8.230 nan 0.000 0.437 157 Q N -0.835 118.961 119.800 -0.007 0.000 2.237 157 Q HA 0.228 4.577 4.340 0.014 0.000 0.252 157 Q C 0.137 176.159 176.000 0.036 0.000 0.877 157 Q CA -0.217 55.612 55.803 0.044 0.000 1.011 157 Q CB 0.334 29.093 28.738 0.034 0.000 1.118 157 Q HN 0.298 nan 8.270 nan 0.000 0.458 158 M N 0.485 120.106 119.600 0.035 0.000 2.241 158 M HA 0.273 4.761 4.480 0.014 0.000 0.335 158 M C 1.050 177.378 176.300 0.048 0.000 1.122 158 M CA 0.081 55.397 55.300 0.027 0.000 1.164 158 M CB 1.054 33.663 32.600 0.015 0.000 1.459 158 M HN 0.338 nan 8.290 nan 0.000 0.461 159 A N 1.678 124.518 122.820 0.034 0.000 1.929 159 A HA -0.091 4.237 4.320 0.014 0.000 0.216 159 A C 0.658 178.265 177.584 0.039 0.000 1.176 159 A CA 0.939 52.999 52.037 0.038 0.000 0.628 159 A CB -0.453 18.564 19.000 0.028 0.000 0.816 159 A HN 0.841 nan 8.150 nan 0.000 0.444 160 D N -0.171 120.245 120.400 0.027 0.000 2.363 160 D HA 0.130 4.778 4.640 0.014 0.000 0.263 160 D C 1.176 177.487 176.300 0.018 0.000 1.258 160 D CA 0.205 54.216 54.000 0.019 0.000 0.907 160 D CB 0.506 41.309 40.800 0.005 0.000 1.107 160 D HN 0.440 nan 8.370 nan 0.000 0.495 161 E N 3.082 123.297 120.200 0.025 0.000 2.097 161 E HA -0.330 4.028 4.350 0.014 0.000 0.196 161 E C 1.319 177.862 176.600 -0.096 0.000 1.000 161 E CA 1.326 57.739 56.400 0.022 0.000 0.804 161 E CB 0.177 29.915 29.700 0.064 0.000 0.740 161 E HN 0.716 nan 8.360 nan 0.000 0.454 162 E N -0.342 119.760 120.200 -0.164 0.000 2.106 162 E HA -0.128 4.230 4.350 0.014 0.000 0.192 162 E C 2.093 178.544 176.600 -0.249 0.000 0.984 162 E CA 1.295 57.454 56.400 -0.401 0.000 0.806 162 E CB 0.044 29.601 29.700 -0.238 0.000 0.750 162 E HN 0.112 nan 8.360 nan 0.000 0.458 163 S N 0.226 115.865 115.700 -0.101 0.000 2.345 163 S HA -0.185 4.294 4.470 0.014 0.000 0.220 163 S C 1.877 176.476 174.600 -0.002 0.000 1.031 163 S CA 1.357 59.530 58.200 -0.046 0.000 0.996 163 S CB -0.310 62.876 63.200 -0.024 0.000 0.882 163 S HN 0.309 nan 8.310 nan 0.000 0.445 164 R N 0.758 121.283 120.500 0.041 0.000 2.082 164 R HA -0.088 4.260 4.340 0.014 0.000 0.234 164 R C 2.115 178.584 176.300 0.282 0.000 1.136 164 R CA 1.457 57.642 56.100 0.143 0.000 0.935 164 R CB -0.641 29.773 30.300 0.190 0.000 0.842 164 R HN 0.240 nan 8.270 nan 0.000 0.430 165 L N 1.079 122.450 121.223 0.246 0.000 2.081 165 L HA -0.166 4.182 4.340 0.014 0.000 0.212 165 L C 2.472 179.581 176.870 0.399 0.000 1.080 165 L CA 1.783 56.854 54.840 0.385 0.000 0.754 165 L CB -0.402 41.736 42.059 0.131 0.000 0.893 165 L HN 0.222 nan 8.230 nan 0.000 0.433 166 S N -1.254 114.530 115.700 0.140 0.000 2.395 166 S HA -0.026 4.453 4.470 0.014 0.000 0.225 166 S C 2.153 176.880 174.600 0.211 0.000 1.027 166 S CA 0.769 59.065 58.200 0.161 0.000 0.965 166 S CB -0.264 62.939 63.200 0.004 0.000 0.812 166 S HN 0.509 nan 8.310 nan 0.000 0.482 167 A N 0.548 123.441 122.820 0.123 0.000 1.902 167 A HA -0.111 4.217 4.320 0.014 0.000 0.217 167 A C 1.842 179.437 177.584 0.017 0.000 1.181 167 A CA 1.379 53.442 52.037 0.043 0.000 0.623 167 A CB -0.908 18.057 19.000 -0.059 0.000 0.818 167 A HN 0.558 nan 8.150 nan 0.000 0.443 168 Y N -2.312 118.014 120.300 0.043 0.000 2.200 168 Y HA -0.223 4.335 4.550 0.012 0.000 0.290 168 Y C 2.335 178.065 175.900 -0.284 0.000 1.137 168 Y CA 1.886 59.865 58.100 -0.201 0.000 1.163 168 Y CB -0.568 37.629 38.460 -0.438 0.000 0.988 168 Y HN 0.493 nan 8.280 nan 0.000 0.518 169 Y N 0.725 121.033 120.300 0.014 0.000 2.207 169 Y HA -0.328 4.230 4.550 0.014 0.000 0.287 169 Y C 2.107 178.185 175.900 0.297 0.000 1.156 169 Y CA 2.037 60.253 58.100 0.193 0.000 1.182 169 Y CB -0.420 38.268 38.460 0.381 0.000 0.979 169 Y HN 0.112 nan 8.280 nan 0.000 0.521 170 N N -0.498 118.428 118.700 0.377 0.000 2.290 170 N HA -0.113 4.635 4.740 0.014 0.000 0.179 170 N C 1.610 177.278 175.510 0.263 0.000 1.016 170 N CA 0.883 54.122 53.050 0.315 0.000 0.871 170 N CB -0.294 38.345 38.487 0.252 0.000 0.987 170 N HN 0.367 nan 8.380 nan 0.000 0.431 171 L N 0.681 122.034 121.223 0.217 0.000 2.046 171 L HA 0.008 4.356 4.340 0.014 0.000 0.208 171 L C 1.562 178.561 176.870 0.216 0.000 1.077 171 L CA 1.506 56.502 54.840 0.259 0.000 0.747 171 L CB -0.452 41.716 42.059 0.181 0.000 0.896 171 L HN 0.224 nan 8.230 nan 0.000 0.432 172 L N -1.378 119.910 121.223 0.107 0.000 2.109 172 L HA -0.188 4.161 4.340 0.014 0.000 0.207 172 L C 2.650 179.522 176.870 0.003 0.000 1.086 172 L CA 1.262 56.140 54.840 0.063 0.000 0.760 172 L CB -1.241 40.857 42.059 0.065 0.000 0.910 172 L HN 0.475 nan 8.230 nan 0.000 0.437 173 H N 0.379 119.391 119.070 -0.096 0.000 2.293 173 H HA -0.194 4.371 4.556 0.013 0.000 0.300 173 H C 2.382 177.590 175.328 -0.199 0.000 1.082 173 H CA 2.328 58.119 56.048 -0.429 0.000 1.308 173 H CB 0.060 29.683 29.762 -0.232 0.000 1.375 173 H HN 0.330 nan 8.280 nan 0.000 0.495 174 c N 0.817 119.558 118.600 0.235 0.000 2.413 174 c HA -0.163 4.415 4.570 0.014 0.000 0.277 174 c C 3.021 177.187 174.090 0.127 0.000 1.265 174 c CA 0.974 57.484 56.329 0.301 0.000 1.752 174 c CB -1.253 41.566 42.510 0.516 0.000 1.998 174 c HN 0.545 nan 8.230 nan 0.000 0.489 175 L N 1.610 122.768 121.223 -0.108 0.000 2.056 175 L HA -0.059 4.289 4.340 0.014 0.000 0.207 175 L C 2.689 179.268 176.870 -0.484 0.000 1.078 175 L CA 1.856 56.255 54.840 -0.736 0.000 0.749 175 L CB -0.991 40.624 42.059 -0.739 0.000 0.901 175 L HN 0.255 nan 8.230 nan 0.000 0.433 176 R N -0.189 120.091 120.500 -0.366 0.000 2.120 176 R HA -0.176 4.173 4.340 0.014 0.000 0.234 176 R C 2.441 178.604 176.300 -0.228 0.000 1.123 176 R CA 1.474 57.381 56.100 -0.322 0.000 0.975 176 R CB -0.317 29.683 30.300 -0.501 0.000 0.866 176 R HN 0.427 nan 8.270 nan 0.000 0.446 177 R N 0.208 120.546 120.500 -0.270 0.000 2.062 177 R HA -0.119 4.230 4.340 0.014 0.000 0.231 177 R C 1.564 177.809 176.300 -0.091 0.000 1.136 177 R CA 2.035 58.041 56.100 -0.156 0.000 0.948 177 R CB -0.159 30.092 30.300 -0.081 0.000 0.845 177 R HN 0.183 nan 8.270 nan 0.000 0.430 178 D N -0.243 120.103 120.400 -0.089 0.000 2.144 178 D HA -0.113 4.535 4.640 0.014 0.000 0.200 178 D C 1.962 178.156 176.300 -0.177 0.000 0.978 178 D CA 1.699 55.657 54.000 -0.071 0.000 0.833 178 D CB -0.174 40.680 40.800 0.089 0.000 0.961 178 D HN 0.295 nan 8.370 nan 0.000 0.470 179 S N -0.704 114.854 115.700 -0.237 0.000 2.419 179 S HA -0.198 4.280 4.470 0.014 0.000 0.233 179 S C 1.889 176.367 174.600 -0.204 0.000 1.016 179 S CA 0.910 58.995 58.200 -0.192 0.000 0.974 179 S CB -0.566 62.534 63.200 -0.165 0.000 0.786 179 S HN 0.425 nan 8.310 nan 0.000 0.492 180 H N 1.500 120.326 119.070 -0.405 0.000 2.395 180 H HA 0.087 4.651 4.556 0.014 0.000 0.299 180 H C 2.032 177.065 175.328 -0.492 0.000 1.070 180 H CA 1.212 56.845 56.048 -0.693 0.000 1.356 180 H CB -0.016 29.354 29.762 -0.653 0.000 1.401 180 H HN 0.395 nan 8.280 nan 0.000 0.524 181 K N 0.285 120.417 120.400 -0.447 0.000 2.001 181 K HA -0.142 4.187 4.320 0.014 0.000 0.214 181 K C 2.170 178.193 176.600 -0.962 0.000 1.050 181 K CA 1.431 57.272 56.287 -0.745 0.000 0.934 181 K CB 0.039 32.239 32.500 -0.500 0.000 0.718 181 K HN 0.223 nan 8.250 nan 0.000 0.443 182 I N 1.687 121.968 120.570 -0.482 0.000 2.208 182 I HA -0.255 3.923 4.170 0.014 0.000 0.245 182 I C 2.096 178.105 176.117 -0.179 0.000 1.097 182 I CA 1.525 62.693 61.300 -0.220 0.000 1.363 182 I CB -1.207 36.738 38.000 -0.092 0.000 1.051 182 I HN 0.215 nan 8.210 nan 0.000 0.413 183 D N 1.283 121.538 120.400 -0.241 0.000 2.092 183 D HA -0.186 4.462 4.640 0.014 0.000 0.193 183 D C 1.858 178.063 176.300 -0.159 0.000 0.994 183 D CA 1.381 55.280 54.000 -0.168 0.000 0.828 183 D CB -0.083 40.582 40.800 -0.225 0.000 0.963 183 D HN 0.179 nan 8.370 nan 0.000 0.450 184 N N -0.622 117.888 118.700 -0.316 0.000 2.149 184 N HA -0.173 4.576 4.740 0.014 0.000 0.188 184 N C 1.906 177.462 175.510 0.076 0.000 1.019 184 N CA 0.837 53.780 53.050 -0.178 0.000 0.857 184 N CB -0.554 37.758 38.487 -0.291 0.000 0.997 184 N HN 0.521 nan 8.380 nan 0.000 0.426 185 Y N 0.921 121.191 120.300 -0.050 0.000 2.114 185 Y HA -0.059 4.500 4.550 0.013 0.000 0.284 185 Y C 2.308 178.127 175.900 -0.136 0.000 1.143 185 Y CA 0.328 58.384 58.100 -0.073 0.000 1.135 185 Y CB -0.187 38.180 38.460 -0.156 0.000 0.980 185 Y HN -0.019 nan 8.280 nan 0.000 0.499 186 L N -0.064 121.215 121.223 0.094 0.000 2.083 186 L HA -0.229 4.119 4.340 0.014 0.000 0.209 186 L C 2.370 179.327 176.870 0.145 0.000 1.083 186 L CA 0.938 55.851 54.840 0.122 0.000 0.752 186 L CB -0.491 41.632 42.059 0.107 0.000 0.899 186 L HN 0.205 nan 8.230 nan 0.000 0.433 187 K N 0.453 120.912 120.400 0.098 0.000 2.009 187 K HA -0.212 4.116 4.320 0.014 0.000 0.210 187 K C 2.086 178.728 176.600 0.070 0.000 1.049 187 K CA 1.423 57.761 56.287 0.084 0.000 0.929 187 K CB -0.918 31.618 32.500 0.060 0.000 0.714 187 K HN 0.258 nan 8.250 nan 0.000 0.440 188 L N 0.837 122.113 121.223 0.089 0.000 2.081 188 L HA -0.205 4.144 4.340 0.014 0.000 0.212 188 L C 2.056 178.957 176.870 0.051 0.000 1.080 188 L CA 1.017 55.916 54.840 0.098 0.000 0.754 188 L CB -0.080 42.092 42.059 0.190 0.000 0.893 188 L HN 0.074 nan 8.230 nan 0.000 0.433 189 L N -0.298 120.935 121.223 0.017 0.000 2.131 189 L HA -0.152 4.196 4.340 0.014 0.000 0.206 189 L C 2.417 179.078 176.870 -0.349 0.000 1.087 189 L CA 1.558 56.363 54.840 -0.058 0.000 0.767 189 L CB -1.202 40.890 42.059 0.055 0.000 0.917 189 L HN 0.300 nan 8.230 nan 0.000 0.441 190 K N -0.638 119.530 120.400 -0.386 0.000 2.026 190 K HA -0.215 4.114 4.320 0.014 0.000 0.208 190 K C 2.476 178.883 176.600 -0.322 0.000 1.048 190 K CA 1.756 57.653 56.287 -0.651 0.000 0.929 190 K CB -0.378 32.001 32.500 -0.201 0.000 0.713 190 K HN 0.366 nan 8.250 nan 0.000 0.439 191 C N 1.226 120.502 119.300 -0.040 0.000 2.413 191 C HA -0.064 4.404 4.460 0.014 0.000 0.277 191 C C 2.737 177.725 174.990 -0.003 0.000 1.265 191 C CA 0.950 60.022 59.018 0.091 0.000 1.752 191 C CB -0.908 26.876 27.740 0.072 0.000 1.998 191 C HN 0.482 nan 8.230 nan 0.000 0.489 192 R N 0.072 120.527 120.500 -0.074 0.000 2.051 192 R HA 0.072 4.420 4.340 0.014 0.000 0.225 192 R C 2.272 178.498 176.300 -0.123 0.000 1.155 192 R CA 1.789 57.851 56.100 -0.064 0.000 0.945 192 R CB -0.527 29.755 30.300 -0.029 0.000 0.840 192 R HN 0.568 nan 8.270 nan 0.000 0.432 193 I N 0.390 120.826 120.570 -0.224 0.000 2.252 193 I HA -0.254 3.924 4.170 0.014 0.000 0.245 193 I C 2.174 178.128 176.117 -0.272 0.000 1.102 193 I CA 1.274 62.434 61.300 -0.235 0.000 1.385 193 I CB -0.055 37.779 38.000 -0.276 0.000 1.064 193 I HN 0.221 nan 8.210 nan 0.000 0.414 194 I N -1.296 119.021 120.570 -0.421 0.000 2.556 194 I HA -0.054 4.124 4.170 0.014 0.000 0.251 194 I C 1.382 177.274 176.117 -0.376 0.000 1.105 194 I CA 0.373 61.404 61.300 -0.449 0.000 1.436 194 I CB -0.032 37.596 38.000 -0.621 0.000 1.139 194 I HN 0.159 nan 8.210 nan 0.000 0.438 195 H N 0.469 119.468 119.070 -0.118 0.000 2.748 195 H HA 0.161 4.725 4.556 0.014 0.000 0.288 195 H C -0.137 175.156 175.328 -0.058 0.000 1.539 195 H CA -0.960 55.043 56.048 -0.074 0.000 1.577 195 H CB -0.307 29.415 29.762 -0.067 0.000 1.721 195 H HN 0.101 nan 8.280 nan 0.000 0.869 196 N N 1.447 120.223 118.700 0.126 0.000 1.939 196 N HA -0.206 4.542 4.740 0.014 0.000 0.301 196 N C -1.005 174.522 175.510 0.027 0.000 1.353 196 N CA -0.037 53.042 53.050 0.048 0.000 0.851 196 N CB -0.527 37.974 38.487 0.024 0.000 1.153 196 N HN 0.444 nan 8.380 nan 0.000 0.496 197 N N 1.845 120.553 118.700 0.012 0.000 2.417 197 N HA 0.226 4.975 4.740 0.014 0.000 0.300 197 N C -1.208 174.304 175.510 0.003 0.000 1.102 197 N CA -1.035 52.016 53.050 0.003 0.000 0.886 197 N CB 0.726 39.208 38.487 -0.009 0.000 1.203 197 N HN 0.389 nan 8.380 nan 0.000 0.496 198 N N 1.228 119.930 118.700 0.004 0.000 2.421 198 N HA 0.084 4.833 4.740 0.014 0.000 0.260 198 N C 0.082 175.594 175.510 0.002 0.000 1.173 198 N CA -0.002 53.051 53.050 0.004 0.000 0.960 198 N CB -0.213 38.277 38.487 0.005 0.000 1.273 198 N HN 0.669 nan 8.380 nan 0.000 0.497 199 C N 0.000 119.300 119.300 0.001 0.000 2.653 199 C HA 0.000 4.468 4.460 0.014 0.000 0.325 199 C CA 0.000 59.017 59.018 -0.001 0.000 1.963 199 C CB 0.000 27.740 27.740 0.000 0.000 2.134 199 C HN 0.000 nan 8.230 nan 0.000 0.568