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 3fm5_1_C DATA FIRST_RESID 4 DATA SEQUENCE SQALSDDIGF LLSRVGGXVL GAVNKALVPT GLRVRSYSVL VLACEQAEGV DATA SEQUENCE NQRGVAATXG LDPSQIVGLV DELEERGLVV RTLDPXXXRN KLIAATEEGR DATA SEQUENCE RLRDDAKARV DAAHGRYFEG IPDTVVNQXR DTLQSIAFPT 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.591 174.600 -0.015 0.000 1.055 4 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 4 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 5 Q N 1.244 121.031 119.800 -0.021 0.000 2.246 5 Q HA 0.370 4.710 4.340 0.000 0.000 0.222 5 Q C 0.720 176.694 176.000 -0.044 0.000 0.851 5 Q CA 0.451 56.237 55.803 -0.029 0.000 0.945 5 Q CB 1.109 29.832 28.738 -0.025 0.000 1.122 5 Q HN 0.786 nan 8.270 nan 0.000 0.508 6 A N 1.074 123.867 122.820 -0.046 0.000 2.371 6 A HA 0.191 4.511 4.320 0.000 0.000 0.257 6 A C 1.110 178.630 177.584 -0.106 0.000 1.089 6 A CA -0.275 51.721 52.037 -0.069 0.000 0.794 6 A CB 0.345 19.315 19.000 -0.051 0.000 1.029 6 A HN 0.245 nan 8.150 nan 0.000 0.488 7 L N 2.598 123.711 121.223 -0.183 0.000 2.141 7 L HA -0.099 4.241 4.340 0.000 0.000 0.209 7 L C 2.468 179.128 176.870 -0.350 0.000 1.094 7 L CA 2.833 57.470 54.840 -0.339 0.000 0.763 7 L CB -0.588 41.153 42.059 -0.530 0.000 0.908 7 L HN 0.798 nan 8.230 nan 0.000 0.437 8 S N -2.261 113.321 115.700 -0.197 0.000 2.595 8 S HA -0.073 4.397 4.470 0.000 0.000 0.235 8 S C 1.287 175.928 174.600 0.069 0.000 0.974 8 S CA 0.831 59.030 58.200 -0.001 0.000 0.942 8 S CB -0.504 62.715 63.200 0.031 0.000 0.766 8 S HN 0.500 nan 8.310 nan 0.000 0.536 9 D N 1.167 121.578 120.400 0.018 0.000 2.379 9 D HA 0.094 4.734 4.640 0.000 0.000 0.208 9 D C -0.092 176.240 176.300 0.053 0.000 1.065 9 D CA 0.144 54.166 54.000 0.037 0.000 0.848 9 D CB -0.141 40.666 40.800 0.011 0.000 0.949 9 D HN 0.391 nan 8.370 nan 0.000 0.509 10 D N 1.481 121.917 120.400 0.060 0.000 2.349 10 D HA -0.062 4.578 4.640 0.000 0.000 0.266 10 D C 1.389 177.775 176.300 0.143 0.000 1.293 10 D CA -0.210 53.841 54.000 0.086 0.000 0.926 10 D CB 0.846 41.688 40.800 0.070 0.000 1.090 10 D HN -0.050 nan 8.370 nan 0.000 0.502 11 I N 4.545 125.167 120.570 0.087 0.000 2.264 11 I HA -0.120 4.050 4.170 0.000 0.000 0.248 11 I C 2.124 178.281 176.117 0.066 0.000 1.111 11 I CA 1.674 63.016 61.300 0.070 0.000 1.382 11 I CB -0.186 37.839 38.000 0.041 0.000 1.060 11 I HN 0.548 nan 8.210 nan 0.000 0.418 12 G N -0.407 108.438 108.800 0.075 0.000 2.404 12 G HA2 -0.322 3.638 3.960 0.000 0.000 0.215 12 G HA3 -0.322 3.638 3.960 0.000 0.000 0.215 12 G C 1.682 176.630 174.900 0.079 0.000 1.174 12 G CA 0.794 45.930 45.100 0.060 0.000 0.780 12 G HN 0.461 nan 8.290 nan 0.000 0.537 13 F N 1.366 121.310 119.950 -0.009 0.000 2.095 13 F HA -0.059 4.468 4.527 -0.000 0.000 0.298 13 F C 2.395 178.187 175.800 -0.013 0.000 1.104 13 F CA 1.398 59.392 58.000 -0.011 0.000 1.232 13 F CB -0.232 38.762 39.000 -0.009 0.000 0.987 13 F HN 0.058 nan 8.300 nan 0.000 0.475 14 L N -0.313 120.908 121.223 -0.003 0.000 2.056 14 L HA -0.223 4.117 4.340 0.000 0.000 0.207 14 L C 2.526 179.307 176.870 -0.149 0.000 1.078 14 L CA 1.165 55.940 54.840 -0.107 0.000 0.749 14 L CB -0.809 41.276 42.059 0.043 0.000 0.901 14 L HN 0.222 nan 8.230 nan 0.000 0.433 15 L N -0.948 120.226 121.223 -0.081 0.000 2.042 15 L HA -0.216 4.124 4.340 0.000 0.000 0.210 15 L C 2.705 179.503 176.870 -0.119 0.000 1.076 15 L CA 1.264 56.059 54.840 -0.075 0.000 0.749 15 L CB -0.482 41.554 42.059 -0.037 0.000 0.893 15 L HN 0.189 nan 8.230 nan 0.000 0.432 16 S N -0.775 114.836 115.700 -0.149 0.000 2.368 16 S HA -0.173 4.297 4.470 0.000 0.000 0.224 16 S C 2.001 176.462 174.600 -0.230 0.000 1.029 16 S CA 1.082 59.186 58.200 -0.159 0.000 0.988 16 S CB -0.192 62.932 63.200 -0.127 0.000 0.838 16 S HN 0.263 nan 8.310 nan 0.000 0.462 17 R N 1.664 121.936 120.500 -0.381 0.000 2.070 17 R HA -0.002 4.338 4.340 0.000 0.000 0.233 17 R C 1.987 178.127 176.300 -0.266 0.000 1.137 17 R CA 1.609 57.472 56.100 -0.395 0.000 0.945 17 R CB -1.083 28.831 30.300 -0.643 0.000 0.845 17 R HN 0.255 nan 8.270 nan 0.000 0.430 18 V N 0.227 119.997 119.914 -0.239 0.000 2.358 18 V HA -0.081 4.039 4.120 0.000 0.000 0.246 18 V C 2.291 178.257 176.094 -0.214 0.000 1.047 18 V CA 1.989 64.156 62.300 -0.221 0.000 1.035 18 V CB -1.136 30.590 31.823 -0.162 0.000 0.658 18 V HN 0.644 nan 8.190 nan 0.000 0.452 19 G N 0.089 108.798 108.800 -0.152 0.000 2.440 19 G HA2 -0.088 3.872 3.960 0.000 0.000 0.218 19 G HA3 -0.088 3.872 3.960 0.000 0.000 0.218 19 G C 0.971 175.796 174.900 -0.124 0.000 1.154 19 G CA 0.847 45.879 45.100 -0.114 0.000 0.767 19 G HN 0.665 nan 8.290 nan 0.000 0.552 23 L N 1.293 122.491 121.223 -0.042 0.000 2.083 23 L HA -0.056 4.284 4.340 0.000 0.000 0.209 23 L C 2.549 179.424 176.870 0.009 0.000 1.083 23 L CA 2.368 57.214 54.840 0.010 0.000 0.752 23 L CB -0.945 41.114 42.059 0.001 0.000 0.899 23 L HN 0.602 nan 8.230 nan 0.000 0.433 24 G N -0.198 108.595 108.800 -0.012 0.000 2.440 24 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 24 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 24 G C 1.769 176.692 174.900 0.038 0.000 1.154 24 G CA 0.876 45.980 45.100 0.007 0.000 0.767 24 G HN 0.477 nan 8.290 nan 0.000 0.552 25 A N -0.064 122.803 122.820 0.079 0.000 1.930 25 A HA 0.156 4.476 4.320 0.000 0.000 0.217 25 A C 2.595 180.229 177.584 0.083 0.000 1.175 25 A CA 1.678 53.797 52.037 0.138 0.000 0.627 25 A CB -0.480 18.727 19.000 0.345 0.000 0.815 25 A HN 0.246 nan 8.150 nan 0.000 0.443 26 V N 0.953 120.908 119.914 0.070 0.000 2.307 26 V HA -0.244 3.877 4.120 0.000 0.000 0.245 26 V C 2.318 178.392 176.094 -0.033 0.000 1.045 26 V CA 2.045 64.346 62.300 0.002 0.000 1.024 26 V CB -0.924 30.907 31.823 0.014 0.000 0.651 26 V HN 0.542 nan 8.190 nan 0.000 0.449 27 N N 0.311 119.007 118.700 -0.008 0.000 2.104 27 N HA -0.181 4.559 4.740 0.000 0.000 0.190 27 N C 1.855 177.358 175.510 -0.012 0.000 1.024 27 N CA 1.466 54.509 53.050 -0.011 0.000 0.853 27 N CB -0.241 38.248 38.487 0.004 0.000 1.008 27 N HN 0.526 nan 8.380 nan 0.000 0.424 28 K N 0.706 121.106 120.400 -0.001 0.000 2.026 28 K HA 0.017 4.337 4.320 0.000 0.000 0.208 28 K C 2.096 178.688 176.600 -0.014 0.000 1.048 28 K CA 1.214 57.500 56.287 -0.001 0.000 0.929 28 K CB -0.130 32.377 32.500 0.012 0.000 0.713 28 K HN 0.109 nan 8.250 nan 0.000 0.439 29 A N 1.196 124.003 122.820 -0.022 0.000 1.933 29 A HA -0.116 4.204 4.320 0.000 0.000 0.218 29 A C 1.991 179.539 177.584 -0.060 0.000 1.175 29 A CA 1.217 53.229 52.037 -0.042 0.000 0.628 29 A CB -0.548 18.418 19.000 -0.056 0.000 0.814 29 A HN 0.190 nan 8.150 nan 0.000 0.444 30 L N -0.293 120.886 121.223 -0.073 0.000 2.465 30 L HA -0.090 4.250 4.340 0.000 0.000 0.224 30 L C 2.241 179.088 176.870 -0.038 0.000 1.145 30 L CA 0.113 54.905 54.840 -0.080 0.000 0.834 30 L CB -0.346 41.653 42.059 -0.100 0.000 0.944 30 L HN 0.228 nan 8.230 nan 0.000 0.451 31 V N 0.930 120.828 119.914 -0.025 0.000 2.278 31 V HA -0.249 3.871 4.120 0.000 0.000 0.251 31 V C -0.030 176.059 176.094 -0.008 0.000 1.062 31 V CA 2.237 64.530 62.300 -0.012 0.000 1.038 31 V CB -1.630 30.188 31.823 -0.008 0.000 0.646 31 V HN 0.425 nan 8.190 nan 0.000 0.447 32 P HA -0.107 nan 4.420 nan 0.000 0.222 32 P C 1.721 179.020 177.300 -0.002 0.000 1.147 32 P CA 1.789 64.885 63.100 -0.007 0.000 0.790 32 P CB -0.298 31.395 31.700 -0.010 0.000 0.780 33 T N -5.223 109.329 114.554 -0.003 0.000 3.085 33 T HA 0.198 4.548 4.350 0.000 0.000 0.263 33 T C 1.713 176.423 174.700 0.018 0.000 1.127 33 T CA 0.772 62.878 62.100 0.009 0.000 1.103 33 T CB -1.037 67.838 68.868 0.012 0.000 0.921 33 T HN 0.225 nan 8.240 nan 0.000 0.510 34 G N 1.023 109.830 108.800 0.013 0.000 2.184 34 G HA2 -0.226 3.734 3.960 0.000 0.000 0.264 34 G HA3 -0.226 3.734 3.960 0.000 0.000 0.264 34 G C -0.015 174.901 174.900 0.026 0.000 0.975 34 G CA 0.465 45.575 45.100 0.017 0.000 0.642 34 G HN 0.640 nan 8.290 nan 0.000 0.536 35 L N -0.654 120.589 121.223 0.033 0.000 2.431 35 L HA 0.813 5.153 4.340 0.000 0.000 0.260 35 L C 1.112 178.008 176.870 0.042 0.000 1.098 35 L CA -1.028 53.846 54.840 0.056 0.000 0.800 35 L CB 1.116 43.237 42.059 0.104 0.000 1.210 35 L HN 0.147 nan 8.230 nan 0.000 0.465 36 R N -0.520 120.019 120.500 0.064 0.000 2.905 36 R HA 0.361 4.701 4.340 0.000 0.000 0.260 36 R C 0.748 177.108 176.300 0.099 0.000 1.086 36 R CA -0.934 55.197 56.100 0.052 0.000 0.978 36 R CB 1.602 31.927 30.300 0.041 0.000 1.215 36 R HN 0.263 nan 8.270 nan 0.000 0.480 37 V N 1.685 121.648 119.914 0.082 0.000 2.317 37 V HA -0.315 3.805 4.120 0.000 0.000 0.251 37 V C 2.292 178.490 176.094 0.174 0.000 1.065 37 V CA 1.884 64.267 62.300 0.139 0.000 1.049 37 V CB -0.496 31.385 31.823 0.097 0.000 0.651 37 V HN 0.592 nan 8.190 nan 0.000 0.450 38 R N 0.516 121.080 120.500 0.106 0.000 2.062 38 R HA -0.108 4.232 4.340 0.000 0.000 0.231 38 R C 2.630 178.976 176.300 0.077 0.000 1.136 38 R CA 1.803 57.951 56.100 0.080 0.000 0.948 38 R CB -0.952 29.378 30.300 0.050 0.000 0.845 38 R HN 0.726 nan 8.270 nan 0.000 0.430 39 S N 0.491 116.240 115.700 0.082 0.000 2.382 39 S HA -0.205 4.265 4.470 0.000 0.000 0.228 39 S C 2.023 176.676 174.600 0.088 0.000 1.027 39 S CA 1.091 59.332 58.200 0.069 0.000 0.991 39 S CB -0.816 62.422 63.200 0.063 0.000 0.823 39 S HN 0.434 nan 8.310 nan 0.000 0.469 40 Y N 2.984 123.293 120.300 0.015 0.000 2.128 40 Y HA -0.145 4.405 4.550 0.000 0.000 0.284 40 Y C 2.471 178.383 175.900 0.020 0.000 1.154 40 Y CA 1.515 59.624 58.100 0.015 0.000 1.149 40 Y CB -0.851 37.617 38.460 0.014 0.000 0.976 40 Y HN 0.269 nan 8.280 nan 0.000 0.505 41 S N -0.408 115.255 115.700 -0.062 0.000 2.370 41 S HA -0.199 4.271 4.470 0.000 0.000 0.226 41 S C 2.113 176.629 174.600 -0.140 0.000 1.033 41 S CA 1.506 59.623 58.200 -0.139 0.000 1.011 41 S CB -0.757 62.461 63.200 0.030 0.000 0.852 41 S HN 0.358 nan 8.310 nan 0.000 0.457 42 V N 1.751 121.623 119.914 -0.070 0.000 2.343 42 V HA -0.125 3.995 4.120 0.000 0.000 0.247 42 V C 2.234 178.278 176.094 -0.084 0.000 1.051 42 V CA 1.426 63.694 62.300 -0.053 0.000 1.036 42 V CB -0.640 31.172 31.823 -0.018 0.000 0.654 42 V HN 0.355 nan 8.190 nan 0.000 0.451 43 L N 0.001 121.157 121.223 -0.111 0.000 2.046 43 L HA -0.111 4.229 4.340 0.000 0.000 0.208 43 L C 2.363 179.134 176.870 -0.165 0.000 1.077 43 L CA 1.829 56.601 54.840 -0.113 0.000 0.747 43 L CB -0.560 41.446 42.059 -0.089 0.000 0.896 43 L HN 0.131 nan 8.230 nan 0.000 0.432 44 V N -0.389 119.347 119.914 -0.296 0.000 2.343 44 V HA -0.317 3.803 4.120 0.000 0.000 0.247 44 V C 2.583 178.589 176.094 -0.147 0.000 1.051 44 V CA 2.021 64.154 62.300 -0.277 0.000 1.036 44 V CB -0.555 31.018 31.823 -0.416 0.000 0.654 44 V HN 0.434 nan 8.190 nan 0.000 0.451 45 L N 0.059 121.211 121.223 -0.118 0.000 2.017 45 L HA -0.171 4.169 4.340 0.000 0.000 0.208 45 L C 2.717 179.554 176.870 -0.055 0.000 1.073 45 L CA 1.682 56.483 54.840 -0.067 0.000 0.745 45 L CB -0.823 41.212 42.059 -0.040 0.000 0.894 45 L HN 0.373 nan 8.230 nan 0.000 0.432 46 A N -1.247 121.539 122.820 -0.056 0.000 2.019 46 A HA -0.205 4.115 4.320 0.000 0.000 0.219 46 A C 2.250 179.810 177.584 -0.041 0.000 1.164 46 A CA 1.649 53.661 52.037 -0.041 0.000 0.644 46 A CB -0.964 18.014 19.000 -0.036 0.000 0.805 46 A HN 0.567 nan 8.150 nan 0.000 0.449 47 C N -0.631 118.637 119.300 -0.053 0.000 2.539 47 C HA 0.077 4.537 4.460 0.000 0.000 0.268 47 C C 2.347 177.313 174.990 -0.040 0.000 1.395 47 C CA 0.405 59.397 59.018 -0.045 0.000 1.757 47 C CB -1.195 26.514 27.740 -0.051 0.000 1.851 47 C HN 0.661 nan 8.230 nan 0.000 0.545 48 E N 0.545 120.717 120.200 -0.046 0.000 2.110 48 E HA -0.142 4.208 4.350 0.000 0.000 0.193 48 E C 0.360 176.940 176.600 -0.034 0.000 0.988 48 E CA 0.964 57.338 56.400 -0.043 0.000 0.804 48 E CB 0.109 29.779 29.700 -0.049 0.000 0.745 48 E HN 0.683 nan 8.360 nan 0.000 0.458 49 Q N -1.752 118.030 119.800 -0.030 0.000 2.399 49 Q HA 0.481 4.821 4.340 0.000 0.000 0.276 49 Q C 0.134 176.122 176.000 -0.020 0.000 1.098 49 Q CA -0.054 55.735 55.803 -0.024 0.000 0.827 49 Q CB 1.533 30.258 28.738 -0.022 0.000 1.386 49 Q HN 0.024 nan 8.270 nan 0.000 0.443 50 A N 1.367 124.177 122.820 -0.016 0.000 1.898 50 A HA -0.190 4.130 4.320 0.000 0.000 0.216 50 A C 1.504 179.081 177.584 -0.012 0.000 1.181 50 A CA 1.674 53.703 52.037 -0.013 0.000 0.620 50 A CB -0.463 18.531 19.000 -0.011 0.000 0.819 50 A HN 0.817 nan 8.150 nan 0.000 0.442 51 E N -0.105 120.088 120.200 -0.012 0.000 2.409 51 E HA 0.241 4.591 4.350 0.000 0.000 0.198 51 E C 1.056 177.649 176.600 -0.011 0.000 1.024 51 E CA 0.826 57.220 56.400 -0.010 0.000 0.861 51 E CB -0.950 28.745 29.700 -0.010 0.000 0.788 51 E HN 1.149 nan 8.360 nan 0.000 0.521 52 G N 0.168 108.960 108.800 -0.014 0.000 2.685 52 G HA2 -0.190 3.770 3.960 0.000 0.000 0.387 52 G HA3 -0.190 3.770 3.960 0.000 0.000 0.387 52 G C -0.844 174.047 174.900 -0.015 0.000 1.324 52 G CA -0.287 44.804 45.100 -0.015 0.000 0.878 52 G HN 0.507 nan 8.290 nan 0.000 0.527 53 V N 0.701 120.606 119.914 -0.015 0.000 2.630 53 V HA 0.715 4.835 4.120 0.000 0.000 0.305 53 V C 0.597 176.686 176.094 -0.007 0.000 1.046 53 V CA -0.554 61.738 62.300 -0.012 0.000 0.934 53 V CB 1.657 33.471 31.823 -0.015 0.000 1.003 53 V HN 1.134 nan 8.190 nan 0.000 0.451 54 N N 4.200 122.898 118.700 -0.004 0.000 2.520 54 N HA 0.072 4.812 4.740 0.000 0.000 0.273 54 N C 0.765 176.276 175.510 0.002 0.000 1.155 54 N CA 0.586 53.635 53.050 -0.001 0.000 0.967 54 N CB 1.612 40.100 38.487 0.001 0.000 1.092 54 N HN 0.946 nan 8.380 nan 0.000 0.457 55 Q N 3.857 123.658 119.800 0.002 0.000 2.135 55 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 55 Q C 1.333 177.336 176.000 0.006 0.000 0.981 55 Q CA 1.410 57.215 55.803 0.003 0.000 0.856 55 Q CB 0.160 28.899 28.738 0.002 0.000 0.902 55 Q HN 0.611 nan 8.270 nan 0.000 0.425 56 R N -0.628 119.876 120.500 0.006 0.000 2.115 56 R HA -0.084 4.256 4.340 0.000 0.000 0.230 56 R C 2.345 178.654 176.300 0.014 0.000 1.111 56 R CA 1.028 57.134 56.100 0.009 0.000 0.976 56 R CB -0.420 29.884 30.300 0.008 0.000 0.870 56 R HN 0.429 nan 8.270 nan 0.000 0.445 57 G N 0.414 109.223 108.800 0.015 0.000 2.422 57 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 57 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 57 G C 1.441 176.360 174.900 0.031 0.000 1.146 57 G CA 0.650 45.765 45.100 0.024 0.000 0.769 57 G HN 0.121 nan 8.290 nan 0.000 0.547 58 V N 1.585 121.511 119.914 0.021 0.000 2.295 58 V HA -0.127 3.993 4.120 0.000 0.000 0.246 58 V C 3.328 179.436 176.094 0.023 0.000 1.049 58 V CA 1.957 64.270 62.300 0.022 0.000 1.024 58 V CB -0.965 30.864 31.823 0.010 0.000 0.648 58 V HN 0.478 nan 8.190 nan 0.000 0.447 59 A N 0.273 123.103 122.820 0.016 0.000 1.873 59 A HA -0.217 4.103 4.320 0.000 0.000 0.218 59 A C 2.464 180.054 177.584 0.012 0.000 1.193 59 A CA 2.583 54.626 52.037 0.011 0.000 0.629 59 A CB -1.025 17.980 19.000 0.007 0.000 0.826 59 A HN 0.593 nan 8.150 nan 0.000 0.447 60 A N -1.110 121.722 122.820 0.020 0.000 1.865 60 A HA 0.023 4.343 4.320 0.000 0.000 0.217 60 A C 1.772 179.373 177.584 0.028 0.000 1.191 60 A CA 1.902 53.953 52.037 0.023 0.000 0.623 60 A CB -1.380 17.644 19.000 0.040 0.000 0.826 60 A HN 0.465 nan 8.150 nan 0.000 0.444 64 L N 0.770 121.990 121.223 -0.006 0.000 2.334 64 L HA 0.521 4.861 4.340 0.000 0.000 0.275 64 L C -0.291 176.579 176.870 -0.001 0.000 1.036 64 L CA -1.115 53.724 54.840 -0.002 0.000 0.807 64 L CB 1.267 43.328 42.059 0.003 0.000 1.231 64 L HN -0.056 nan 8.230 nan 0.000 0.438 65 D N 2.327 122.727 120.400 -0.001 0.000 2.357 65 D HA 0.099 4.739 4.640 0.000 0.000 0.242 65 D C -1.489 174.812 176.300 0.002 0.000 1.153 65 D CA -1.437 52.563 54.000 0.000 0.000 0.918 65 D CB 0.802 41.602 40.800 -0.000 0.000 1.181 65 D HN 0.225 nan 8.370 nan 0.000 0.435 66 P HA -0.218 nan 4.420 nan 0.000 0.215 66 P C 1.406 178.708 177.300 0.003 0.000 1.163 66 P CA 2.032 65.133 63.100 0.002 0.000 0.894 66 P CB 0.033 31.735 31.700 0.002 0.000 0.791 67 S N -0.763 114.938 115.700 0.003 0.000 2.370 67 S HA -0.278 4.192 4.470 0.000 0.000 0.226 67 S C 2.013 176.615 174.600 0.004 0.000 1.033 67 S CA 1.336 59.538 58.200 0.003 0.000 1.011 67 S CB -1.365 61.837 63.200 0.003 0.000 0.852 67 S HN 0.234 nan 8.310 nan 0.000 0.457 68 Q N 0.832 120.635 119.800 0.004 0.000 2.050 68 Q HA 0.031 4.371 4.340 0.000 0.000 0.202 68 Q C 2.397 178.401 176.000 0.007 0.000 0.980 68 Q CA 1.735 57.542 55.803 0.006 0.000 0.840 68 Q CB -0.471 28.270 28.738 0.005 0.000 0.898 68 Q HN 0.604 nan 8.270 nan 0.000 0.424 69 I N 0.362 120.935 120.570 0.006 0.000 2.163 69 I HA -0.293 3.877 4.170 0.000 0.000 0.243 69 I C 2.320 178.440 176.117 0.005 0.000 1.085 69 I CA 1.009 62.313 61.300 0.006 0.000 1.347 69 I CB -0.521 37.482 38.000 0.005 0.000 1.044 69 I HN 0.059 nan 8.210 nan 0.000 0.408 70 V N 1.354 121.270 119.914 0.004 0.000 2.282 70 V HA -0.301 3.819 4.120 0.000 0.000 0.249 70 V C 2.633 178.730 176.094 0.005 0.000 1.057 70 V CA 2.397 64.699 62.300 0.004 0.000 1.032 70 V CB -1.568 30.257 31.823 0.003 0.000 0.645 70 V HN 0.618 nan 8.190 nan 0.000 0.447 71 G N -0.476 108.328 108.800 0.006 0.000 2.446 71 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 71 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 71 G C 1.584 176.490 174.900 0.009 0.000 1.168 71 G CA 1.159 46.264 45.100 0.007 0.000 0.771 71 G HN 0.469 nan 8.290 nan 0.000 0.551 72 L N 0.115 121.344 121.223 0.010 0.000 2.017 72 L HA -0.107 4.233 4.340 0.000 0.000 0.208 72 L C 3.040 179.916 176.870 0.010 0.000 1.073 72 L CA 0.655 55.502 54.840 0.012 0.000 0.745 72 L CB -0.586 41.481 42.059 0.013 0.000 0.894 72 L HN 0.102 nan 8.230 nan 0.000 0.432 73 V N -0.355 119.563 119.914 0.006 0.000 2.343 73 V HA -0.294 3.826 4.120 0.000 0.000 0.247 73 V C 2.138 178.235 176.094 0.005 0.000 1.051 73 V CA 1.864 64.167 62.300 0.004 0.000 1.036 73 V CB -0.571 31.253 31.823 0.002 0.000 0.654 73 V HN 0.420 nan 8.190 nan 0.000 0.451 74 D N -0.213 120.191 120.400 0.005 0.000 2.116 74 D HA -0.218 4.422 4.640 0.000 0.000 0.193 74 D C 2.191 178.495 176.300 0.007 0.000 0.998 74 D CA 1.705 55.709 54.000 0.006 0.000 0.836 74 D CB -0.176 40.627 40.800 0.006 0.000 0.951 74 D HN 0.605 nan 8.370 nan 0.000 0.449 75 E N 0.033 120.238 120.200 0.009 0.000 2.051 75 E HA -0.144 4.206 4.350 0.000 0.000 0.192 75 E C 2.311 178.918 176.600 0.012 0.000 0.991 75 E CA 0.605 57.012 56.400 0.012 0.000 0.799 75 E CB -0.086 29.623 29.700 0.015 0.000 0.748 75 E HN 0.229 nan 8.360 nan 0.000 0.449 76 L N 0.622 121.852 121.223 0.012 0.000 2.093 76 L HA -0.146 4.194 4.340 0.000 0.000 0.208 76 L C 2.727 179.601 176.870 0.008 0.000 1.085 76 L CA 1.299 56.146 54.840 0.011 0.000 0.755 76 L CB -0.395 41.669 42.059 0.008 0.000 0.904 76 L HN 0.264 nan 8.230 nan 0.000 0.435 77 E N 0.104 120.308 120.200 0.006 0.000 2.106 77 E HA -0.219 4.131 4.350 0.000 0.000 0.192 77 E C 1.988 178.591 176.600 0.005 0.000 0.984 77 E CA 0.804 57.207 56.400 0.004 0.000 0.806 77 E CB 0.185 29.887 29.700 0.003 0.000 0.750 77 E HN 0.354 nan 8.360 nan 0.000 0.458 78 E N 0.509 120.712 120.200 0.006 0.000 2.118 78 E HA -0.181 4.169 4.350 0.000 0.000 0.195 78 E C 1.886 178.490 176.600 0.007 0.000 0.992 78 E CA 0.979 57.382 56.400 0.006 0.000 0.804 78 E CB -0.100 29.604 29.700 0.007 0.000 0.741 78 E HN 0.290 nan 8.360 nan 0.000 0.458 79 R N -0.580 119.925 120.500 0.008 0.000 2.310 79 R HA 0.098 4.438 4.340 0.000 0.000 0.202 79 R C 1.054 177.359 176.300 0.008 0.000 0.933 79 R CA 0.504 56.609 56.100 0.009 0.000 1.054 79 R CB 0.250 30.558 30.300 0.012 0.000 0.985 79 R HN 0.151 nan 8.270 nan 0.000 0.489 80 G N 1.430 110.233 108.800 0.006 0.000 2.221 80 G HA2 -0.258 3.702 3.960 0.000 0.000 0.265 80 G HA3 -0.258 3.702 3.960 0.000 0.000 0.265 80 G C 0.480 175.383 174.900 0.005 0.000 1.041 80 G CA 0.099 45.202 45.100 0.005 0.000 0.807 80 G HN 0.327 nan 8.290 nan 0.000 0.502 81 L N -1.712 119.515 121.223 0.006 0.000 2.513 81 L HA 0.443 4.783 4.340 0.000 0.000 0.222 81 L C 0.799 177.670 176.870 0.001 0.000 1.096 81 L CA 0.163 55.007 54.840 0.006 0.000 0.857 81 L CB 0.515 42.580 42.059 0.011 0.000 1.026 81 L HN 0.178 nan 8.230 nan 0.000 0.469 82 V N -0.042 119.872 119.914 0.000 0.000 3.048 82 V HA 0.433 4.553 4.120 0.000 0.000 0.303 82 V C -1.023 175.070 176.094 -0.002 0.000 1.214 82 V CA -0.832 61.466 62.300 -0.003 0.000 0.984 82 V CB 3.083 34.904 31.823 -0.004 0.000 1.054 82 V HN -0.132 nan 8.190 nan 0.000 0.430 83 V N 1.888 121.800 119.914 -0.003 0.000 2.735 83 V HA 0.703 4.823 4.120 0.000 0.000 0.310 83 V C -0.474 175.618 176.094 -0.003 0.000 1.061 83 V CA -1.047 61.252 62.300 -0.002 0.000 0.913 83 V CB 2.008 33.830 31.823 -0.002 0.000 1.005 83 V HN 0.817 nan 8.190 nan 0.000 0.428 84 R N 2.090 122.589 120.500 -0.002 0.000 2.265 84 R HA 0.674 5.014 4.340 0.000 0.000 0.314 84 R C -0.350 175.949 176.300 -0.002 0.000 1.053 84 R CA -0.111 55.987 56.100 -0.002 0.000 0.931 84 R CB 1.424 31.724 30.300 -0.001 0.000 1.024 84 R HN 0.956 nan 8.270 nan 0.000 0.457 85 T N 2.881 117.434 114.554 -0.003 0.000 2.916 85 T HA 0.489 4.839 4.350 0.000 0.000 0.292 85 T C -0.221 174.478 174.700 -0.003 0.000 1.064 85 T CA -0.740 61.358 62.100 -0.003 0.000 1.011 85 T CB 1.497 70.363 68.868 -0.004 0.000 1.152 85 T HN 0.247 nan 8.240 nan 0.000 0.510 86 L N 1.252 122.474 121.223 -0.002 0.000 2.334 86 L HA 0.588 4.928 4.340 0.000 0.000 0.272 86 L C -0.499 176.369 176.870 -0.003 0.000 1.020 86 L CA -0.902 53.937 54.840 -0.002 0.000 0.812 86 L CB 1.388 43.446 42.059 -0.002 0.000 1.264 86 L HN 0.594 nan 8.230 nan 0.000 0.439 87 D N 2.705 123.104 120.400 -0.002 0.000 2.392 87 D HA 0.346 4.986 4.640 0.000 0.000 0.228 87 D C -2.058 174.240 176.300 -0.002 0.000 1.074 87 D CA -1.411 52.587 54.000 -0.003 0.000 0.838 87 D CB 1.104 41.903 40.800 -0.003 0.000 1.067 87 D HN 0.170 nan 8.370 nan 0.000 0.511 93 N N 1.432 120.132 118.700 -0.001 0.000 2.499 93 N HA 0.491 5.231 4.740 0.000 0.000 0.281 93 N C -0.077 175.432 175.510 -0.001 0.000 1.098 93 N CA 0.211 53.261 53.050 -0.001 0.000 0.979 93 N CB 1.582 40.068 38.487 -0.001 0.000 1.121 93 N HN 0.568 nan 8.380 nan 0.000 0.466 94 K N 2.706 123.106 120.400 -0.000 0.000 2.349 94 K HA 0.282 4.602 4.320 0.000 0.000 0.289 94 K C -0.517 176.082 176.600 -0.002 0.000 1.064 94 K CA -0.036 56.250 56.287 -0.001 0.000 0.947 94 K CB -0.342 32.157 32.500 -0.000 0.000 1.007 94 K HN 0.466 nan 8.250 nan 0.000 0.478 95 L N 2.171 123.392 121.223 -0.003 0.000 2.331 95 L HA 0.618 4.958 4.340 0.000 0.000 0.275 95 L C -0.153 176.714 176.870 -0.005 0.000 1.022 95 L CA -1.142 53.696 54.840 -0.004 0.000 0.812 95 L CB 1.864 43.920 42.059 -0.005 0.000 1.257 95 L HN 0.610 nan 8.230 nan 0.000 0.435 96 I N 2.457 123.023 120.570 -0.007 0.000 2.390 96 I HA 0.466 4.636 4.170 0.000 0.000 0.283 96 I C -0.062 176.048 176.117 -0.011 0.000 1.016 96 I CA -0.198 61.097 61.300 -0.008 0.000 1.151 96 I CB 1.655 39.650 38.000 -0.008 0.000 1.293 96 I HN 0.592 nan 8.210 nan 0.000 0.458 97 A N 4.975 127.789 122.820 -0.010 0.000 2.304 97 A HA 0.871 5.191 4.320 0.000 0.000 0.323 97 A C 0.127 177.704 177.584 -0.011 0.000 1.195 97 A CA -0.554 51.476 52.037 -0.011 0.000 0.826 97 A CB 1.050 20.044 19.000 -0.009 0.000 1.184 97 A HN 0.749 nan 8.150 nan 0.000 0.496 98 A N 2.136 124.948 122.820 -0.014 0.000 2.425 98 A HA 0.561 4.881 4.320 0.000 0.000 0.249 98 A C 0.986 178.565 177.584 -0.008 0.000 1.084 98 A CA 0.441 52.470 52.037 -0.013 0.000 0.781 98 A CB -0.317 18.673 19.000 -0.018 0.000 1.019 98 A HN 1.475 nan 8.150 nan 0.000 0.490 99 T N -0.275 114.276 114.554 -0.005 0.000 2.788 99 T HA 0.312 4.662 4.350 0.000 0.000 0.280 99 T C 0.749 175.448 174.700 -0.002 0.000 0.984 99 T CA -0.222 61.877 62.100 -0.002 0.000 0.972 99 T CB 0.566 69.434 68.868 -0.000 0.000 1.039 99 T HN 0.545 nan 8.240 nan 0.000 0.530 100 E N 0.175 120.375 120.200 -0.000 0.000 2.110 100 E HA -0.111 4.239 4.350 0.000 0.000 0.193 100 E C 1.981 178.583 176.600 0.003 0.000 0.988 100 E CA 1.242 57.642 56.400 0.001 0.000 0.804 100 E CB -0.401 29.299 29.700 0.001 0.000 0.745 100 E HN 0.902 nan 8.360 nan 0.000 0.458 101 E N -0.110 120.092 120.200 0.004 0.000 2.077 101 E HA -0.136 4.214 4.350 0.000 0.000 0.193 101 E C 2.058 178.664 176.600 0.010 0.000 0.989 101 E CA 1.110 57.515 56.400 0.007 0.000 0.800 101 E CB -0.248 29.456 29.700 0.007 0.000 0.746 101 E HN 0.279 nan 8.360 nan 0.000 0.452 102 G N 0.805 109.609 108.800 0.007 0.000 2.440 102 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 102 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 102 G C 1.595 176.499 174.900 0.008 0.000 1.154 102 G CA 0.680 45.784 45.100 0.007 0.000 0.767 102 G HN 0.175 nan 8.290 nan 0.000 0.552 103 R N -0.268 120.234 120.500 0.004 0.000 2.092 103 R HA 0.060 4.400 4.340 0.000 0.000 0.231 103 R C 2.757 179.065 176.300 0.012 0.000 1.119 103 R CA 0.857 56.959 56.100 0.003 0.000 0.970 103 R CB -0.256 30.044 30.300 -0.001 0.000 0.864 103 R HN 0.254 nan 8.270 nan 0.000 0.440 104 R N 0.412 120.920 120.500 0.013 0.000 2.081 104 R HA -0.119 4.221 4.340 0.000 0.000 0.235 104 R C 2.286 178.601 176.300 0.026 0.000 1.131 104 R CA 1.109 57.219 56.100 0.016 0.000 0.960 104 R CB -0.340 29.968 30.300 0.012 0.000 0.856 104 R HN 0.086 nan 8.270 nan 0.000 0.436 105 L N 1.056 122.297 121.223 0.030 0.000 2.046 105 L HA -0.167 4.173 4.340 0.000 0.000 0.208 105 L C 2.413 179.327 176.870 0.073 0.000 1.077 105 L CA 1.675 56.541 54.840 0.044 0.000 0.747 105 L CB -0.423 41.662 42.059 0.043 0.000 0.896 105 L HN -0.020 nan 8.230 nan 0.000 0.432 106 R N 0.134 120.675 120.500 0.067 0.000 2.096 106 R HA -0.212 4.128 4.340 0.000 0.000 0.240 106 R C 1.840 178.207 176.300 0.111 0.000 1.139 106 R CA 2.301 58.456 56.100 0.091 0.000 0.952 106 R CB -1.225 29.086 30.300 0.018 0.000 0.854 106 R HN 0.392 nan 8.270 nan 0.000 0.436 107 D N -0.051 120.387 120.400 0.063 0.000 2.117 107 D HA -0.146 4.494 4.640 0.000 0.000 0.197 107 D C 1.503 177.833 176.300 0.049 0.000 0.987 107 D CA 1.765 55.796 54.000 0.051 0.000 0.829 107 D CB -0.643 40.174 40.800 0.029 0.000 0.961 107 D HN 0.476 nan 8.370 nan 0.000 0.460 108 D N -0.035 120.390 120.400 0.043 0.000 2.117 108 D HA -0.088 4.552 4.640 0.000 0.000 0.197 108 D C 1.909 178.221 176.300 0.020 0.000 0.987 108 D CA 1.625 55.641 54.000 0.026 0.000 0.829 108 D CB -0.011 40.801 40.800 0.020 0.000 0.961 108 D HN 0.100 nan 8.370 nan 0.000 0.460 109 A N 0.151 123.003 122.820 0.054 0.000 1.898 109 A HA -0.138 4.182 4.320 0.000 0.000 0.216 109 A C 2.110 179.655 177.584 -0.064 0.000 1.181 109 A CA 1.921 53.958 52.037 0.001 0.000 0.620 109 A CB -0.665 18.408 19.000 0.122 0.000 0.819 109 A HN 0.205 nan 8.150 nan 0.000 0.442 110 K N 0.432 120.893 120.400 0.101 0.000 2.063 110 K HA -0.059 4.261 4.320 0.000 0.000 0.208 110 K C 1.936 178.523 176.600 -0.021 0.000 1.048 110 K CA 1.769 58.107 56.287 0.085 0.000 0.928 110 K CB -0.572 32.015 32.500 0.145 0.000 0.713 110 K HN 0.321 nan 8.250 nan 0.000 0.442 111 A N 0.924 123.736 122.820 -0.013 0.000 1.908 111 A HA -0.183 4.137 4.320 0.000 0.000 0.218 111 A C 2.149 179.697 177.584 -0.061 0.000 1.181 111 A CA 1.848 53.869 52.037 -0.027 0.000 0.627 111 A CB -0.514 18.478 19.000 -0.013 0.000 0.818 111 A HN 0.405 nan 8.150 nan 0.000 0.445 112 R N -0.822 119.627 120.500 -0.085 0.000 2.075 112 R HA -0.047 4.293 4.340 0.000 0.000 0.232 112 R C 2.039 178.238 176.300 -0.169 0.000 1.126 112 R CA 1.340 57.375 56.100 -0.108 0.000 0.963 112 R CB -0.583 29.652 30.300 -0.108 0.000 0.858 112 R HN 0.383 nan 8.270 nan 0.000 0.435 113 V N 1.720 121.476 119.914 -0.263 0.000 2.295 113 V HA -0.245 3.875 4.120 0.000 0.000 0.246 113 V C 1.611 177.422 176.094 -0.471 0.000 1.049 113 V CA 1.948 64.002 62.300 -0.409 0.000 1.024 113 V CB -0.441 31.072 31.823 -0.516 0.000 0.648 113 V HN 0.253 nan 8.190 nan 0.000 0.447 114 D N 0.462 120.698 120.400 -0.272 0.000 2.123 114 D HA -0.152 4.488 4.640 0.000 0.000 0.196 114 D C 2.236 178.512 176.300 -0.041 0.000 0.992 114 D CA 1.723 55.643 54.000 -0.133 0.000 0.833 114 D CB -0.397 40.384 40.800 -0.031 0.000 0.954 114 D HN 0.437 nan 8.370 nan 0.000 0.455 115 A N 1.011 123.802 122.820 -0.049 0.000 1.908 115 A HA -0.095 4.225 4.320 0.000 0.000 0.218 115 A C 2.322 179.912 177.584 0.010 0.000 1.181 115 A CA 2.394 54.423 52.037 -0.013 0.000 0.627 115 A CB -0.717 18.266 19.000 -0.028 0.000 0.818 115 A HN 0.250 nan 8.150 nan 0.000 0.445 116 A N -0.783 122.030 122.820 -0.012 0.000 1.902 116 A HA -0.176 4.144 4.320 0.000 0.000 0.217 116 A C 1.916 179.663 177.584 0.271 0.000 1.181 116 A CA 1.611 53.694 52.037 0.075 0.000 0.623 116 A CB -1.051 17.974 19.000 0.041 0.000 0.818 116 A HN 0.765 nan 8.150 nan 0.000 0.443 117 H N -1.042 118.156 119.070 0.213 0.000 2.352 117 H HA -0.101 4.455 4.556 0.000 0.000 0.299 117 H C 2.405 177.953 175.328 0.367 0.000 1.097 117 H CA 0.345 56.620 56.048 0.378 0.000 1.311 117 H CB -0.114 29.829 29.762 0.301 0.000 1.377 117 H HN 0.553 nan 8.280 nan 0.000 0.504 118 G N 0.935 109.923 108.800 0.313 0.000 2.469 118 G HA2 -0.302 3.658 3.960 0.000 0.000 0.220 118 G HA3 -0.302 3.658 3.960 0.000 0.000 0.220 118 G C 1.657 176.601 174.900 0.073 0.000 1.136 118 G CA 0.708 45.919 45.100 0.185 0.000 0.759 118 G HN 0.364 nan 8.290 nan 0.000 0.562 119 R N -1.031 119.446 120.500 -0.038 0.000 2.127 119 R HA -0.080 4.260 4.340 0.000 0.000 0.238 119 R C 2.130 178.174 176.300 -0.426 0.000 1.134 119 R CA 1.501 57.426 56.100 -0.290 0.000 0.975 119 R CB -0.317 29.681 30.300 -0.503 0.000 0.865 119 R HN 0.577 nan 8.270 nan 0.000 0.447 120 Y N -2.368 117.864 120.300 -0.113 0.000 2.509 120 Y HA 0.120 4.670 4.550 0.000 0.000 0.270 120 Y C 1.318 176.912 175.900 -0.510 0.000 1.103 120 Y CA 0.296 58.175 58.100 -0.370 0.000 1.278 120 Y CB 0.363 38.473 38.460 -0.583 0.000 1.087 120 Y HN -0.072 nan 8.280 nan 0.000 0.542 121 F N -0.331 119.703 119.950 0.139 0.000 2.694 121 F HA 0.169 4.696 4.527 0.000 0.000 0.292 121 F C 0.656 176.486 175.800 0.051 0.000 1.121 121 F CA -0.424 57.627 58.000 0.085 0.000 1.352 121 F CB 0.132 39.178 39.000 0.076 0.000 1.107 121 F HN -0.239 nan 8.300 nan 0.000 0.597 122 E N 0.623 120.930 120.200 0.179 0.000 2.480 122 E HA 0.293 4.643 4.350 0.000 0.000 0.258 122 E C 1.035 177.675 176.600 0.065 0.000 0.984 122 E CA 0.951 57.413 56.400 0.103 0.000 0.930 122 E CB 0.328 30.064 29.700 0.060 0.000 0.936 122 E HN 0.456 nan 8.360 nan 0.000 0.466 123 G N 3.367 112.205 108.800 0.063 0.000 2.307 123 G HA2 -0.238 3.722 3.960 0.000 0.000 0.210 123 G HA3 -0.238 3.722 3.960 0.000 0.000 0.210 123 G C 0.241 175.176 174.900 0.057 0.000 1.005 123 G CA -0.554 44.572 45.100 0.045 0.000 0.634 123 G HN 0.489 nan 8.290 nan 0.000 0.496 124 I N 3.313 123.936 120.570 0.090 0.000 2.371 124 I HA 0.317 4.487 4.170 0.000 0.000 0.290 124 I C -1.886 174.281 176.117 0.083 0.000 1.028 124 I CA -2.035 59.324 61.300 0.098 0.000 1.345 124 I CB 1.286 39.381 38.000 0.159 0.000 1.407 124 I HN -0.103 nan 8.210 nan 0.000 0.501 125 P HA -0.026 nan 4.420 nan 0.000 0.261 125 P C -0.040 177.285 177.300 0.042 0.000 1.173 125 P CA 0.133 63.259 63.100 0.043 0.000 0.760 125 P CB 0.505 32.226 31.700 0.034 0.000 0.783 126 D N 1.194 121.613 120.400 0.032 0.000 2.158 126 D HA -0.169 4.471 4.640 0.000 0.000 0.197 126 D C 1.818 178.122 176.300 0.008 0.000 0.995 126 D CA 2.141 56.152 54.000 0.018 0.000 0.846 126 D CB -0.629 40.179 40.800 0.013 0.000 0.941 126 D HN 0.481 nan 8.370 nan 0.000 0.456 127 T N -1.766 112.795 114.554 0.012 0.000 2.788 127 T HA -0.108 4.242 4.350 0.000 0.000 0.268 127 T C 2.137 176.843 174.700 0.010 0.000 1.044 127 T CA 0.979 63.084 62.100 0.008 0.000 1.139 127 T CB -0.686 68.188 68.868 0.009 0.000 0.867 127 T HN 0.007 nan 8.240 nan 0.000 0.454 128 V N 1.330 121.256 119.914 0.020 0.000 2.323 128 V HA -0.110 4.010 4.120 0.000 0.000 0.244 128 V C 2.942 179.052 176.094 0.025 0.000 1.041 128 V CA 1.259 63.576 62.300 0.028 0.000 1.025 128 V CB -0.678 31.171 31.823 0.043 0.000 0.656 128 V HN 0.381 nan 8.190 nan 0.000 0.451 129 V N 0.762 120.689 119.914 0.023 0.000 2.287 129 V HA -0.330 3.790 4.120 0.000 0.000 0.248 129 V C 2.102 178.160 176.094 -0.060 0.000 1.053 129 V CA 2.598 64.882 62.300 -0.025 0.000 1.027 129 V CB -1.147 30.633 31.823 -0.070 0.000 0.646 129 V HN 0.630 nan 8.190 nan 0.000 0.447 130 N N -0.648 118.028 118.700 -0.041 0.000 2.149 130 N HA -0.191 4.549 4.740 0.000 0.000 0.188 130 N C 1.353 176.848 175.510 -0.025 0.000 1.019 130 N CA 0.706 53.733 53.050 -0.038 0.000 0.857 130 N CB -0.008 38.465 38.487 -0.023 0.000 0.997 130 N HN 0.574 nan 8.380 nan 0.000 0.426 134 D N 0.673 121.072 120.400 -0.002 0.000 2.117 134 D HA -0.141 4.499 4.640 0.000 0.000 0.197 134 D C 1.696 178.010 176.300 0.022 0.000 0.987 134 D CA 2.344 56.350 54.000 0.011 0.000 0.829 134 D CB -0.240 40.562 40.800 0.004 0.000 0.961 134 D HN 0.506 nan 8.370 nan 0.000 0.460 135 T N -0.706 113.857 114.554 0.016 0.000 2.857 135 T HA -0.063 4.287 4.350 0.000 0.000 0.266 135 T C 2.291 177.005 174.700 0.023 0.000 1.048 135 T CA 0.599 62.710 62.100 0.019 0.000 1.139 135 T CB -0.457 68.419 68.868 0.014 0.000 0.874 135 T HN 0.101 nan 8.240 nan 0.000 0.455 136 L N 0.393 121.630 121.223 0.022 0.000 2.083 136 L HA -0.082 4.258 4.340 0.000 0.000 0.209 136 L C 3.194 180.097 176.870 0.055 0.000 1.083 136 L CA 1.568 56.422 54.840 0.022 0.000 0.752 136 L CB -0.657 41.411 42.059 0.014 0.000 0.899 136 L HN 0.366 nan 8.230 nan 0.000 0.433 137 Q N -0.252 119.608 119.800 0.099 0.000 2.135 137 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 137 Q C 2.404 178.507 176.000 0.173 0.000 0.981 137 Q CA 1.969 57.894 55.803 0.203 0.000 0.856 137 Q CB -0.110 28.715 28.738 0.145 0.000 0.902 137 Q HN 0.598 nan 8.270 nan 0.000 0.425 138 S N -0.552 115.201 115.700 0.089 0.000 2.481 138 S HA -0.038 4.432 4.470 0.000 0.000 0.231 138 S C 1.695 176.321 174.600 0.043 0.000 0.996 138 S CA 0.560 58.800 58.200 0.066 0.000 0.942 138 S CB -0.099 63.125 63.200 0.039 0.000 0.768 138 S HN 0.292 nan 8.310 nan 0.000 0.520 139 I N 1.145 121.727 120.570 0.021 0.000 2.729 139 I HA 0.193 4.363 4.170 0.000 0.000 0.256 139 I C 2.898 178.966 176.117 -0.083 0.000 1.115 139 I CA 0.744 62.032 61.300 -0.021 0.000 1.446 139 I CB -0.455 37.530 38.000 -0.025 0.000 1.176 139 I HN 0.370 nan 8.210 nan 0.000 0.446 140 A N 0.650 123.383 122.820 -0.144 0.000 2.014 140 A HA -0.002 4.318 4.320 0.000 0.000 0.218 140 A C 0.785 177.952 177.584 -0.694 0.000 1.163 140 A CA 1.160 52.938 52.037 -0.431 0.000 0.652 140 A CB -0.432 18.244 19.000 -0.540 0.000 0.808 140 A HN 0.411 nan 8.150 nan 0.000 0.449 141 F N -0.451 119.495 119.950 -0.007 0.000 2.622 141 F HA 0.300 4.827 4.527 0.000 0.000 0.338 141 F C -1.573 174.223 175.800 -0.006 0.000 1.334 141 F CA -1.750 56.246 58.000 -0.006 0.000 1.179 141 F CB 1.193 40.188 39.000 -0.008 0.000 1.471 141 F HN 0.050 nan 8.300 nan 0.000 0.576 142 P HA -0.076 nan 4.420 nan 0.000 0.219 142 P C 0.407 177.750 177.300 0.071 0.000 1.146 142 P CA 1.240 64.376 63.100 0.061 0.000 0.808 142 P CB 0.395 32.109 31.700 0.024 0.000 0.779 143 T N 0.000 114.609 114.554 0.091 0.000 3.816 143 T HA 0.000 4.350 4.350 0.000 0.000 0.228 143 T CA 0.000 62.142 62.100 0.070 0.000 1.349 143 T CB 0.000 68.899 68.868 0.051 0.000 0.612 143 T HN 0.000 nan 8.240 nan 0.000 0.658