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 2i2v_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEEML DATA SEQUENCE A 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 E N 1.783 121.970 120.200 -0.020 0.000 2.281 2 E HA 0.825 5.175 4.350 -0.000 0.000 0.262 2 E C -1.427 175.136 176.600 -0.061 0.000 0.933 2 E CA -0.607 55.767 56.400 -0.043 0.000 0.809 2 E CB 1.781 31.462 29.700 -0.030 0.000 1.242 2 E HN 0.502 nan 8.360 nan 0.000 0.418 3 L N 1.937 123.109 121.223 -0.085 0.000 2.372 3 L HA 0.334 4.674 4.340 -0.000 0.000 0.273 3 L C -0.871 175.959 176.870 -0.066 0.000 0.989 3 L CA -0.844 53.940 54.840 -0.094 0.000 0.841 3 L CB 1.371 43.331 42.059 -0.166 0.000 1.225 3 L HN 0.375 nan 8.230 nan 0.000 0.414 4 V N 4.878 124.765 119.914 -0.044 0.000 2.484 4 V HA -0.120 4.000 4.120 -0.000 0.000 0.276 4 V C 1.289 177.365 176.094 -0.030 0.000 0.976 4 V CA -0.009 62.272 62.300 -0.031 0.000 1.141 4 V CB -0.284 31.526 31.823 -0.021 0.000 0.975 4 V HN 0.484 nan 8.190 nan 0.000 0.466 5 L N 6.678 127.884 121.223 -0.029 0.000 2.827 5 L HA -0.029 4.311 4.340 -0.000 0.000 0.280 5 L C 1.336 178.200 176.870 -0.010 0.000 1.122 5 L CA 0.742 55.569 54.840 -0.021 0.000 1.044 5 L CB -0.752 41.297 42.059 -0.017 0.000 1.402 5 L HN 0.828 nan 8.230 nan 0.000 0.467 6 K N 2.157 122.554 120.400 -0.005 0.000 2.004 6 K HA -0.363 3.957 4.320 -0.000 0.000 0.116 6 K C 0.910 177.509 176.600 -0.001 0.000 1.340 6 K CA 2.483 58.773 56.287 0.005 0.000 0.509 6 K CB -0.414 32.097 32.500 0.018 0.000 0.538 6 K HN 0.873 nan 8.250 nan 0.000 0.955 7 D N -0.336 120.064 120.400 0.001 0.000 2.249 7 D HA 0.113 4.753 4.640 -0.000 0.000 0.205 7 D C 1.619 177.916 176.300 -0.006 0.000 0.962 7 D CA 1.158 55.157 54.000 -0.003 0.000 0.860 7 D CB -0.233 40.565 40.800 -0.004 0.000 0.955 7 D HN 0.560 nan 8.370 nan 0.000 0.505 8 A N 0.207 123.024 122.820 -0.006 0.000 2.042 8 A HA -0.235 4.085 4.320 -0.000 0.000 0.222 8 A C 1.203 178.781 177.584 -0.009 0.000 1.167 8 A CA 1.667 53.699 52.037 -0.008 0.000 0.649 8 A CB -0.883 18.112 19.000 -0.007 0.000 0.809 8 A HN 0.284 nan 8.150 nan 0.000 0.457 9 Q N -1.451 118.343 119.800 -0.010 0.000 2.420 9 Q HA -0.143 4.197 4.340 -0.000 0.000 0.359 9 Q C 0.081 176.074 176.000 -0.012 0.000 1.403 9 Q CA 0.972 56.768 55.803 -0.011 0.000 0.982 9 Q CB -1.711 27.022 28.738 -0.009 0.000 1.137 9 Q HN 0.472 nan 8.270 nan 0.000 0.317 10 S N 0.418 116.109 115.700 -0.015 0.000 2.820 10 S HA 0.656 5.126 4.470 -0.000 0.000 0.265 10 S C 0.295 174.883 174.600 -0.020 0.000 1.043 10 S CA 0.221 58.412 58.200 -0.016 0.000 1.245 10 S CB 0.885 64.077 63.200 -0.014 0.000 1.187 10 S HN 1.779 nan 8.310 nan 0.000 0.673 11 A N 1.340 124.145 122.820 -0.026 0.000 6.890 11 A HA -0.050 4.270 4.320 -0.000 0.000 0.242 11 A C 0.277 177.835 177.584 -0.042 0.000 2.184 11 A CA 0.639 52.656 52.037 -0.033 0.000 0.705 11 A CB -1.116 17.869 19.000 -0.025 0.000 0.983 11 A HN 0.414 nan 8.150 nan 0.000 0.384 12 L N -1.517 119.674 121.223 -0.053 0.000 2.718 12 L HA 0.246 4.586 4.340 -0.000 0.000 0.247 12 L C 0.920 177.759 176.870 -0.052 0.000 1.028 12 L CA 2.212 57.014 54.840 -0.063 0.000 1.031 12 L CB -0.924 41.070 42.059 -0.109 0.000 1.910 12 L HN 1.718 nan 8.230 nan 0.000 0.526 13 T N 0.267 114.792 114.554 -0.049 0.000 2.340 13 T HA -0.063 4.287 4.350 -0.000 0.000 0.534 13 T C 0.412 175.098 174.700 -0.023 0.000 0.845 13 T CA 0.723 62.807 62.100 -0.027 0.000 2.838 13 T CB -1.520 67.339 68.868 -0.014 0.000 1.755 13 T HN 0.269 nan 8.240 nan 0.000 0.500 14 V N -0.956 118.947 119.914 -0.018 0.000 5.707 14 V HA 0.951 5.071 4.120 -0.000 0.000 0.154 14 V C 0.722 176.857 176.094 0.069 0.000 1.079 14 V CA 0.460 62.772 62.300 0.020 0.000 1.339 14 V CB 1.340 33.158 31.823 -0.009 0.000 2.372 14 V HN 0.847 nan 8.190 nan 0.000 0.319 15 S N -0.886 114.892 115.700 0.129 0.000 2.614 15 S HA 0.362 4.832 4.470 -0.000 0.000 0.288 15 S C 0.224 174.897 174.600 0.121 0.000 1.137 15 S CA -0.230 58.037 58.200 0.112 0.000 0.992 15 S CB 1.654 64.922 63.200 0.112 0.000 1.026 15 S HN 0.698 nan 8.310 nan 0.000 0.486 16 E N 2.199 122.446 120.200 0.077 0.000 2.472 16 E HA -0.087 4.263 4.350 -0.000 0.000 0.200 16 E C 1.149 177.785 176.600 0.061 0.000 1.046 16 E CA 1.616 58.057 56.400 0.068 0.000 0.871 16 E CB 0.116 29.843 29.700 0.045 0.000 0.806 16 E HN 0.821 nan 8.360 nan 0.000 0.533 17 T N -2.613 111.974 114.554 0.055 0.000 2.990 17 T HA -0.091 4.259 4.350 -0.000 0.000 0.237 17 T C 2.169 176.869 174.700 0.001 0.000 1.009 17 T CA 0.960 63.075 62.100 0.026 0.000 1.195 17 T CB -0.828 68.050 68.868 0.016 0.000 0.885 17 T HN 0.190 nan 8.240 nan 0.000 0.424 18 T N 0.391 114.943 114.554 -0.003 0.000 2.684 18 T HA -0.053 4.297 4.350 -0.000 0.000 0.267 18 T C 1.089 175.623 174.700 -0.277 0.000 1.036 18 T CA 1.037 63.062 62.100 -0.125 0.000 1.148 18 T CB -0.794 68.027 68.868 -0.078 0.000 0.863 18 T HN 0.319 nan 8.240 nan 0.000 0.436 19 F N 1.198 121.149 119.950 0.002 0.000 2.708 19 F HA 0.589 5.116 4.527 -0.000 0.000 0.300 19 F C 1.563 177.364 175.800 0.003 0.000 1.118 19 F CA -0.692 57.308 58.000 -0.000 0.000 1.307 19 F CB 1.056 40.054 39.000 -0.002 0.000 0.986 19 F HN 0.398 nan 8.300 nan 0.000 0.522 20 G N 0.103 108.971 108.800 0.112 0.000 4.658 20 G HA2 0.187 4.146 3.960 -0.000 0.000 0.279 20 G HA3 0.187 4.146 3.960 -0.000 0.000 0.279 20 G C -0.331 174.596 174.900 0.046 0.000 0.997 20 G CA -0.423 44.725 45.100 0.080 0.000 0.765 20 G HN 0.039 nan 8.290 nan 0.000 0.442 21 R N 1.686 122.203 120.500 0.027 0.000 2.312 21 R HA 0.440 4.780 4.340 -0.000 0.000 0.311 21 R C -0.200 176.129 176.300 0.048 0.000 1.004 21 R CA -0.557 55.557 56.100 0.023 0.000 0.902 21 R CB 0.550 30.849 30.300 -0.003 0.000 1.073 21 R HN 0.281 nan 8.270 nan 0.000 0.457 22 D N 3.113 123.545 120.400 0.055 0.000 2.382 22 D HA -0.017 4.623 4.640 -0.000 0.000 0.240 22 D C -0.291 176.098 176.300 0.149 0.000 1.146 22 D CA -0.267 53.786 54.000 0.088 0.000 0.897 22 D CB 0.285 41.124 40.800 0.065 0.000 1.197 22 D HN 0.289 nan 8.370 nan 0.000 0.432 23 F N 0.753 120.693 119.950 -0.017 0.000 2.589 23 F HA 0.123 4.650 4.527 -0.000 0.000 0.352 23 F C 0.805 176.594 175.800 -0.018 0.000 1.168 23 F CA -0.332 57.656 58.000 -0.021 0.000 1.353 23 F CB 0.179 39.169 39.000 -0.017 0.000 1.116 23 F HN 0.629 nan 8.300 nan 0.000 0.608 24 N N 3.072 121.433 118.700 -0.565 0.000 2.703 24 N HA 0.059 4.799 4.740 -0.000 0.000 0.283 24 N C 0.839 175.885 175.510 -0.774 0.000 1.851 24 N CA -0.081 52.681 53.050 -0.480 0.000 0.826 24 N CB 0.095 38.438 38.487 -0.239 0.000 1.239 24 N HN 0.820 nan 8.380 nan 0.000 0.495 25 E N 1.057 120.605 120.200 -1.086 0.000 2.197 25 E HA -0.318 4.032 4.350 -0.000 0.000 0.205 25 E C 1.617 178.022 176.600 -0.324 0.000 1.029 25 E CA 2.108 58.038 56.400 -0.784 0.000 0.828 25 E CB 0.062 29.558 29.700 -0.341 0.000 0.737 25 E HN 0.658 nan 8.360 nan 0.000 0.464 26 A N 0.449 123.131 122.820 -0.229 0.000 1.873 26 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 26 A C 2.113 179.656 177.584 -0.069 0.000 1.186 26 A CA 1.354 53.333 52.037 -0.096 0.000 0.616 26 A CB -0.670 18.283 19.000 -0.079 0.000 0.823 26 A HN 0.382 nan 8.150 nan 0.000 0.442 27 L N 0.697 121.846 121.223 -0.122 0.000 1.994 27 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 27 L C 2.613 179.447 176.870 -0.060 0.000 1.071 27 L CA 2.641 57.431 54.840 -0.083 0.000 0.745 27 L CB -0.764 41.235 42.059 -0.099 0.000 0.892 27 L HN 0.364 nan 8.230 nan 0.000 0.431 28 V N -2.315 117.538 119.914 -0.101 0.000 2.287 28 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 28 V C 1.885 177.996 176.094 0.028 0.000 1.053 28 V CA 1.836 64.121 62.300 -0.026 0.000 1.027 28 V CB -1.686 30.146 31.823 0.014 0.000 0.646 28 V HN 0.647 nan 8.190 nan 0.000 0.447 29 H N 0.820 119.859 119.070 -0.052 0.000 3.680 29 H HA 0.325 4.881 4.556 -0.000 0.000 0.204 29 H C 1.092 176.415 175.328 -0.008 0.000 1.738 29 H CA 0.972 57.009 56.048 -0.018 0.000 1.409 29 H CB -0.427 29.319 29.762 -0.026 0.000 1.730 29 H HN 0.739 nan 8.280 nan 0.000 0.684 30 Q N 0.591 120.314 119.800 -0.128 0.000 2.015 30 Q HA -0.057 4.283 4.340 -0.000 0.000 0.167 30 Q C 0.524 176.506 176.000 -0.029 0.000 0.695 30 Q CA 0.613 56.358 55.803 -0.096 0.000 0.805 30 Q CB -0.045 28.675 28.738 -0.029 0.000 1.201 30 Q HN 0.349 nan 8.270 nan 0.000 0.370 31 V N 1.844 121.769 119.914 0.018 0.000 2.407 31 V HA -0.124 3.996 4.120 -0.000 0.000 0.245 31 V C 2.345 178.514 176.094 0.125 0.000 1.041 31 V CA 1.781 64.142 62.300 0.102 0.000 1.040 31 V CB -0.185 31.712 31.823 0.123 0.000 0.671 31 V HN 0.492 nan 8.190 nan 0.000 0.455 32 V N -1.529 118.417 119.914 0.053 0.000 2.548 32 V HA -0.074 4.046 4.120 -0.000 0.000 0.249 32 V C 2.163 178.279 176.094 0.037 0.000 1.055 32 V CA 1.728 64.057 62.300 0.050 0.000 1.065 32 V CB -0.488 31.338 31.823 0.004 0.000 0.681 32 V HN 0.283 nan 8.190 nan 0.000 0.462 33 V N 1.100 120.973 119.914 -0.067 0.000 2.548 33 V HA -0.032 4.088 4.120 -0.000 0.000 0.249 33 V C 3.051 179.128 176.094 -0.028 0.000 1.055 33 V CA 1.923 64.153 62.300 -0.118 0.000 1.065 33 V CB -1.034 30.610 31.823 -0.299 0.000 0.681 33 V HN 0.659 nan 8.190 nan 0.000 0.462 34 A N -1.080 121.747 122.820 0.012 0.000 1.898 34 A HA -0.162 4.158 4.320 -0.000 0.000 0.214 34 A C 2.135 179.752 177.584 0.054 0.000 1.183 34 A CA 1.315 53.368 52.037 0.027 0.000 0.622 34 A CB -0.665 18.355 19.000 0.033 0.000 0.824 34 A HN 0.541 nan 8.150 nan 0.000 0.444 35 Y N 0.800 121.098 120.300 -0.003 0.000 2.224 35 Y HA -0.095 4.455 4.550 -0.000 0.000 0.289 35 Y C 2.651 178.544 175.900 -0.011 0.000 1.146 35 Y CA 0.965 59.069 58.100 0.007 0.000 1.182 35 Y CB -0.408 38.075 38.460 0.038 0.000 0.983 35 Y HN 0.324 nan 8.280 nan 0.000 0.524 36 A N 0.675 123.608 122.820 0.188 0.000 1.883 36 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 36 A C 1.826 179.418 177.584 0.013 0.000 1.186 36 A CA 1.292 53.386 52.037 0.095 0.000 0.624 36 A CB -1.491 17.532 19.000 0.039 0.000 0.822 36 A HN 0.477 nan 8.150 nan 0.000 0.444 37 A N -3.027 119.790 122.820 -0.006 0.000 2.260 37 A HA 0.477 4.797 4.320 -0.000 0.000 0.278 37 A C 1.971 179.518 177.584 -0.062 0.000 1.269 37 A CA 0.501 52.520 52.037 -0.030 0.000 0.824 37 A CB -0.802 18.201 19.000 0.006 0.000 1.238 37 A HN 2.041 nan 8.150 nan 0.000 0.507 38 G N -1.666 107.109 108.800 -0.041 0.000 2.674 38 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.236 38 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.236 38 G C 1.490 176.333 174.900 -0.095 0.000 1.178 38 G CA 1.628 46.684 45.100 -0.073 0.000 0.721 38 G HN 2.007 nan 8.290 nan 0.000 0.515 39 A N 0.486 123.237 122.820 -0.116 0.000 2.119 39 A HA 0.299 4.619 4.320 -0.000 0.000 0.217 39 A C 1.545 179.084 177.584 -0.075 0.000 1.153 39 A CA 1.217 53.198 52.037 -0.094 0.000 0.692 39 A CB -0.143 18.817 19.000 -0.067 0.000 0.799 39 A HN 0.385 nan 8.150 nan 0.000 0.458 40 R N 1.122 121.564 120.500 -0.096 0.000 2.421 40 R HA 0.068 4.408 4.340 -0.000 0.000 0.305 40 R C 0.080 176.325 176.300 -0.092 0.000 1.039 40 R CA 0.197 56.204 56.100 -0.156 0.000 1.003 40 R CB 0.142 30.238 30.300 -0.341 0.000 0.959 40 R HN 0.696 nan 8.270 nan 0.000 0.427 41 Q N 1.989 121.743 119.800 -0.077 0.000 2.241 41 Q HA 0.345 4.685 4.340 -0.000 0.000 0.254 41 Q C 0.388 176.393 176.000 0.008 0.000 0.917 41 Q CA -0.395 55.396 55.803 -0.020 0.000 0.919 41 Q CB 1.384 30.111 28.738 -0.018 0.000 1.237 41 Q HN 0.724 nan 8.270 nan 0.000 0.434 42 G N 1.353 110.189 108.800 0.062 0.000 2.937 42 G HA2 0.065 4.025 3.960 -0.000 0.000 0.160 42 G HA3 0.065 4.025 3.960 -0.000 0.000 0.160 42 G C -0.335 174.598 174.900 0.054 0.000 1.863 42 G CA 0.484 45.643 45.100 0.099 0.000 0.941 42 G HN 1.295 nan 8.290 nan 0.000 0.419 43 T N -2.000 112.579 114.554 0.041 0.000 1.654 43 T HA -0.155 4.195 4.350 -0.000 0.000 0.631 43 T C -0.258 174.460 174.700 0.029 0.000 0.940 43 T CA 0.978 63.094 62.100 0.027 0.000 3.353 43 T CB -1.495 67.383 68.868 0.017 0.000 1.933 43 T HN 0.782 nan 8.240 nan 0.000 0.395 44 R N 1.852 122.370 120.500 0.029 0.000 2.651 44 R HA 0.754 5.094 4.340 -0.000 0.000 0.278 44 R C 0.995 177.309 176.300 0.023 0.000 1.010 44 R CA -0.489 55.628 56.100 0.029 0.000 0.896 44 R CB 1.986 32.310 30.300 0.040 0.000 1.211 44 R HN 0.743 nan 8.270 nan 0.000 0.456 45 A N 1.776 124.609 122.820 0.020 0.000 3.707 45 A HA 0.104 4.424 4.320 -0.000 0.000 0.150 45 A C -0.593 177.003 177.584 0.020 0.000 1.404 45 A CA 0.577 52.624 52.037 0.017 0.000 0.977 45 A CB -0.028 18.980 19.000 0.014 0.000 1.174 45 A HN 0.651 nan 8.150 nan 0.000 0.547 46 Q N -1.315 118.496 119.800 0.019 0.000 2.698 46 Q HA -0.087 4.253 4.340 -0.000 0.000 0.196 46 Q C -1.289 174.720 176.000 0.015 0.000 1.408 46 Q CA 0.783 56.598 55.803 0.020 0.000 0.519 46 Q CB -1.264 27.493 28.738 0.031 0.000 0.672 46 Q HN 0.713 nan 8.270 nan 0.000 0.319 47 K N 1.937 122.342 120.400 0.009 0.000 2.367 47 K HA 0.398 4.718 4.320 -0.000 0.000 0.263 47 K C 0.731 177.328 176.600 -0.004 0.000 1.000 47 K CA -0.185 56.104 56.287 0.003 0.000 0.891 47 K CB 1.400 33.900 32.500 -0.000 0.000 1.117 47 K HN 0.699 nan 8.250 nan 0.000 0.443 48 T N -0.406 114.145 114.554 -0.004 0.000 2.663 48 T HA -0.049 4.301 4.350 -0.000 0.000 0.325 48 T C 1.373 176.054 174.700 -0.031 0.000 1.059 48 T CA -0.097 61.994 62.100 -0.015 0.000 1.039 48 T CB 0.610 69.475 68.868 -0.005 0.000 0.996 48 T HN 0.780 nan 8.240 nan 0.000 0.539 49 R N 0.460 120.930 120.500 -0.049 0.000 2.241 49 R HA 0.083 4.423 4.340 -0.000 0.000 0.224 49 R C 2.130 178.397 176.300 -0.055 0.000 1.101 49 R CA 1.147 57.210 56.100 -0.062 0.000 0.995 49 R CB -0.722 29.525 30.300 -0.089 0.000 0.870 49 R HN 0.641 nan 8.270 nan 0.000 0.463 50 A N 0.998 123.793 122.820 -0.041 0.000 2.081 50 A HA 0.047 4.367 4.320 -0.000 0.000 0.214 50 A C 1.687 179.256 177.584 -0.025 0.000 1.158 50 A CA 0.251 52.267 52.037 -0.034 0.000 0.724 50 A CB 0.073 19.058 19.000 -0.026 0.000 0.826 50 A HN 0.248 nan 8.150 nan 0.000 0.463 51 E N 0.438 120.626 120.200 -0.020 0.000 2.016 51 E HA -0.025 4.325 4.350 -0.000 0.000 0.190 51 E C 0.675 177.266 176.600 -0.015 0.000 0.985 51 E CA 0.485 56.877 56.400 -0.013 0.000 0.802 51 E CB -0.914 28.782 29.700 -0.007 0.000 0.762 51 E HN 0.266 nan 8.360 nan 0.000 0.448 52 V N 3.197 123.101 119.914 -0.017 0.000 2.902 52 V HA -0.130 3.990 4.120 -0.000 0.000 0.297 52 V C 0.926 177.010 176.094 -0.017 0.000 1.230 52 V CA 0.995 63.287 62.300 -0.015 0.000 1.344 52 V CB -0.135 31.678 31.823 -0.017 0.000 0.889 52 V HN 0.392 nan 8.190 nan 0.000 0.515 53 T N 2.403 116.950 114.554 -0.012 0.000 2.897 53 T HA 0.707 5.057 4.350 -0.000 0.000 0.294 53 T C 0.318 175.010 174.700 -0.014 0.000 1.004 53 T CA 0.211 62.304 62.100 -0.012 0.000 1.106 53 T CB 1.600 70.464 68.868 -0.007 0.000 0.949 53 T HN 1.409 nan 8.240 nan 0.000 0.520 54 G N 0.981 109.770 108.800 -0.018 0.000 2.498 54 G HA2 0.449 4.409 3.960 -0.000 0.000 0.181 54 G HA3 0.449 4.409 3.960 -0.000 0.000 0.181 54 G C -0.982 173.903 174.900 -0.025 0.000 1.169 54 G CA -0.135 44.953 45.100 -0.020 0.000 0.992 54 G HN 1.197 nan 8.290 nan 0.000 0.490 55 S N -0.871 114.807 115.700 -0.036 0.000 2.536 55 S HA 0.583 5.053 4.470 -0.000 0.000 0.287 55 S C 1.146 175.710 174.600 -0.060 0.000 1.101 55 S CA 0.782 58.959 58.200 -0.038 0.000 0.950 55 S CB 1.386 64.568 63.200 -0.030 0.000 1.056 55 S HN 1.793 nan 8.310 nan 0.000 0.481 56 G N 2.615 111.385 108.800 -0.051 0.000 2.679 56 G HA2 0.016 3.976 3.960 -0.000 0.000 0.212 56 G HA3 0.016 3.976 3.960 -0.000 0.000 0.212 56 G C 0.599 175.453 174.900 -0.075 0.000 1.137 56 G CA 0.190 45.252 45.100 -0.063 0.000 0.787 56 G HN 0.720 nan 8.290 nan 0.000 0.534 57 K N 0.022 120.385 120.400 -0.062 0.000 2.229 57 K HA 0.215 4.535 4.320 -0.000 0.000 0.250 57 K C -0.521 175.992 176.600 -0.146 0.000 1.016 57 K CA 0.252 56.503 56.287 -0.060 0.000 0.866 57 K CB 0.244 32.726 32.500 -0.029 0.000 1.028 57 K HN -0.083 nan 8.250 nan 0.000 0.514 58 K N 2.512 122.806 120.400 -0.178 0.000 2.579 58 K HA 0.307 4.627 4.320 -0.000 0.000 0.250 58 K C -2.659 173.729 176.600 -0.353 0.000 0.952 58 K CA -1.881 54.131 56.287 -0.458 0.000 0.857 58 K CB 1.625 33.561 32.500 -0.941 0.000 1.123 58 K HN 0.313 nan 8.250 nan 0.000 0.433 59 P HA -0.052 nan 4.420 nan 0.000 0.256 59 P C -0.566 176.718 177.300 -0.026 0.000 1.189 59 P CA 0.311 63.377 63.100 -0.057 0.000 0.808 59 P CB 0.178 31.883 31.700 0.008 0.000 0.793 60 W N 2.172 123.484 121.300 0.021 0.000 2.656 60 W HA 0.305 4.965 4.660 -0.000 0.000 0.641 60 W C 1.167 177.699 176.519 0.021 0.000 1.884 60 W CA -0.697 56.657 57.345 0.014 0.000 0.933 60 W CB 0.375 29.834 29.460 -0.001 0.000 3.298 60 W HN -0.005 nan 8.180 nan 0.000 0.700 61 R N 0.154 120.840 120.500 0.309 0.000 3.405 61 R HA -0.260 4.080 4.340 -0.000 0.000 0.458 61 R C 0.976 177.205 176.300 -0.118 0.000 0.589 61 R CA 1.780 57.899 56.100 0.033 0.000 1.480 61 R CB -1.899 28.455 30.300 0.091 0.000 2.107 61 R HN 0.732 nan 8.270 nan 0.000 0.379 62 Q N 0.280 120.045 119.800 -0.058 0.000 2.475 62 Q HA -0.315 4.025 4.340 -0.000 0.000 0.429 62 Q C -0.842 175.130 176.000 -0.046 0.000 0.915 62 Q CA 3.092 58.778 55.803 -0.194 0.000 0.986 62 Q CB -0.751 27.486 28.738 -0.835 0.000 1.760 62 Q HN 0.560 nan 8.270 nan 0.000 0.998 63 K N 0.431 120.757 120.400 -0.123 0.000 2.237 63 K HA 0.420 4.740 4.320 -0.000 0.000 0.270 63 K C 0.839 177.420 176.600 -0.032 0.000 1.015 63 K CA 0.183 56.435 56.287 -0.057 0.000 0.949 63 K CB 1.078 33.532 32.500 -0.077 0.000 0.976 63 K HN 0.775 nan 8.250 nan 0.000 0.472 64 G N 1.052 109.848 108.800 -0.007 0.000 2.611 64 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.208 64 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.208 64 G C 0.339 175.252 174.900 0.021 0.000 1.201 64 G CA 0.154 45.256 45.100 0.002 0.000 0.739 64 G HN 0.710 nan 8.290 nan 0.000 0.528 65 T N 1.673 116.251 114.554 0.040 0.000 2.799 65 T HA 0.490 4.840 4.350 -0.000 0.000 0.296 65 T C 1.797 176.533 174.700 0.060 0.000 0.947 65 T CA 0.848 62.984 62.100 0.059 0.000 1.141 65 T CB 0.860 69.783 68.868 0.093 0.000 0.891 65 T HN 1.432 nan 8.240 nan 0.000 0.533 66 G N 4.669 113.498 108.800 0.047 0.000 2.564 66 G HA2 -0.122 3.837 3.960 -0.000 0.000 0.217 66 G HA3 -0.122 3.837 3.960 -0.000 0.000 0.217 66 G C 0.740 175.673 174.900 0.054 0.000 1.120 66 G CA 0.718 45.844 45.100 0.042 0.000 0.752 66 G HN 0.932 nan 8.290 nan 0.000 0.558 67 R N -0.580 119.966 120.500 0.076 0.000 2.541 67 R HA 0.705 5.045 4.340 -0.000 0.000 0.263 67 R C 0.105 176.479 176.300 0.124 0.000 1.112 67 R CA -0.084 56.071 56.100 0.092 0.000 1.170 67 R CB 0.664 31.028 30.300 0.107 0.000 1.167 67 R HN -0.030 nan 8.270 nan 0.000 0.582 68 A N 1.418 124.324 122.820 0.144 0.000 2.302 68 A HA 0.338 4.658 4.320 -0.000 0.000 0.285 68 A C 0.486 178.213 177.584 0.239 0.000 1.105 68 A CA -0.782 51.357 52.037 0.170 0.000 0.816 68 A CB 0.441 19.533 19.000 0.154 0.000 1.067 68 A HN 0.876 nan 8.150 nan 0.000 0.489 69 R N 1.158 121.802 120.500 0.240 0.000 2.442 69 R HA -0.305 4.035 4.340 -0.000 0.000 0.192 69 R C 0.815 177.257 176.300 0.237 0.000 0.989 69 R CA 2.131 58.425 56.100 0.323 0.000 0.362 69 R CB -1.953 28.468 30.300 0.201 0.000 0.682 69 R HN 2.096 nan 8.270 nan 0.000 0.252 70 S N -0.979 114.696 115.700 -0.042 0.000 3.131 70 S HA -0.030 4.440 4.470 -0.000 0.000 0.767 70 S C 0.446 174.499 174.600 -0.911 0.000 0.744 70 S CA 1.072 59.035 58.200 -0.394 0.000 1.466 70 S CB -0.943 62.256 63.200 -0.002 0.000 1.035 70 S HN 0.908 nan 8.310 nan 0.000 0.730 71 G N 3.264 111.533 108.800 -0.886 0.000 2.907 71 G HA2 0.354 4.314 3.960 -0.000 0.000 0.200 71 G HA3 0.354 4.314 3.960 -0.000 0.000 0.200 71 G C 1.005 175.479 174.900 -0.711 0.000 1.101 71 G CA 0.965 45.528 45.100 -0.895 0.000 0.806 71 G HN 1.174 nan 8.290 nan 0.000 0.640 72 S N -0.691 114.625 115.700 -0.640 0.000 2.371 72 S HA 0.473 4.943 4.470 -0.000 0.000 0.159 72 S C 1.150 175.436 174.600 -0.524 0.000 1.281 72 S CA 1.180 59.085 58.200 -0.492 0.000 2.161 72 S CB 0.105 63.069 63.200 -0.394 0.000 0.406 72 S HN 0.664 nan 8.310 nan 0.000 0.374 73 I N -1.336 118.929 120.570 -0.508 0.000 3.067 73 I HA 0.087 4.257 4.170 -0.000 0.000 0.376 73 I C -1.178 174.861 176.117 -0.129 0.000 0.746 73 I CA 0.047 61.153 61.300 -0.324 0.000 0.925 73 I CB -0.539 37.384 38.000 -0.127 0.000 3.648 73 I HN 0.440 nan 8.210 nan 0.000 0.977 74 K N 0.879 121.163 120.400 -0.193 0.000 3.012 74 K HA 0.396 4.716 4.320 -0.000 0.000 0.207 74 K C -0.167 176.358 176.600 -0.126 0.000 1.130 74 K CA -0.109 56.124 56.287 -0.088 0.000 1.021 74 K CB 0.987 33.437 32.500 -0.083 0.000 0.736 74 K HN 0.102 nan 8.250 nan 0.000 0.448 75 S N 2.584 118.165 115.700 -0.198 0.000 2.681 75 S HA 0.168 4.638 4.470 -0.000 0.000 0.313 75 S C -2.225 172.364 174.600 -0.017 0.000 1.137 75 S CA -1.125 56.954 58.200 -0.203 0.000 1.045 75 S CB 0.245 63.158 63.200 -0.478 0.000 1.208 75 S HN 0.076 nan 8.310 nan 0.000 0.523 76 P HA -0.173 nan 4.420 nan 0.000 0.050 76 P C 0.412 177.727 177.300 0.025 0.000 0.808 76 P CA 1.156 64.238 63.100 -0.030 0.000 1.000 76 P CB -0.891 30.737 31.700 -0.119 0.000 1.827 77 I N -9.426 111.223 120.570 0.131 0.000 5.143 77 I HA 0.185 4.355 4.170 -0.000 0.000 0.390 77 I C 0.223 176.489 176.117 0.248 0.000 1.080 77 I CA -0.461 60.938 61.300 0.165 0.000 1.551 77 I CB 0.061 38.183 38.000 0.203 0.000 2.242 77 I HN -0.134 nan 8.210 nan 0.000 0.724 78 W N 4.283 125.549 121.300 -0.056 0.000 2.287 78 W HA 0.327 4.987 4.660 -0.000 0.000 0.313 78 W C 1.664 178.156 176.519 -0.044 0.000 1.267 78 W CA -0.361 56.953 57.345 -0.052 0.000 1.201 78 W CB 1.099 30.522 29.460 -0.063 0.000 1.196 78 W HN 0.131 nan 8.180 nan 0.000 0.536 79 R N 1.682 122.160 120.500 -0.038 0.000 2.317 79 R HA -0.233 4.107 4.340 -0.000 0.000 0.222 79 R C 0.480 176.795 176.300 0.025 0.000 1.087 79 R CA 1.680 57.759 56.100 -0.036 0.000 0.840 79 R CB -0.969 29.278 30.300 -0.090 0.000 0.874 79 R HN 0.328 nan 8.270 nan 0.000 0.418 80 S N -0.628 115.100 115.700 0.046 0.000 2.545 80 S HA 0.443 4.913 4.470 -0.000 0.000 0.275 80 S C -0.080 174.555 174.600 0.057 0.000 1.299 80 S CA 0.059 58.285 58.200 0.043 0.000 1.048 80 S CB 1.338 64.559 63.200 0.035 0.000 0.938 80 S HN 0.785 nan 8.310 nan 0.000 0.496 81 G N 1.307 110.127 108.800 0.033 0.000 2.870 81 G HA2 0.256 4.216 3.960 -0.000 0.000 0.685 81 G HA3 0.256 4.216 3.960 -0.000 0.000 0.685 81 G C 0.399 175.313 174.900 0.023 0.000 1.556 81 G CA -0.192 44.921 45.100 0.022 0.000 1.042 81 G HN 1.489 nan 8.290 nan 0.000 0.592 82 G N -1.285 107.515 108.800 0.000 0.000 1.927 82 G HA2 0.512 4.472 3.960 -0.000 0.000 0.076 82 G HA3 0.512 4.472 3.960 -0.000 0.000 0.076 82 G C 0.383 175.261 174.900 -0.037 0.000 0.850 82 G CA 1.243 46.333 45.100 -0.016 0.000 1.089 82 G HN 2.530 nan 8.290 nan 0.000 0.317 83 V N 1.566 121.457 119.914 -0.039 0.000 3.865 83 V HA -0.224 3.896 4.120 -0.000 0.000 0.463 83 V C 1.712 177.736 176.094 -0.117 0.000 0.682 83 V CA 1.561 63.831 62.300 -0.050 0.000 1.913 83 V CB -2.057 29.755 31.823 -0.017 0.000 2.326 83 V HN 1.262 nan 8.190 nan 0.000 0.496 84 T N 3.844 118.271 114.554 -0.211 0.000 2.544 84 T HA -0.129 4.221 4.350 -0.000 0.000 0.264 84 T C 0.416 174.782 174.700 -0.557 0.000 1.096 84 T CA 2.513 64.317 62.100 -0.494 0.000 1.181 84 T CB -0.158 68.261 68.868 -0.749 0.000 0.864 84 T HN 0.518 nan 8.240 nan 0.000 0.415 85 F N 1.518 121.469 119.950 0.003 0.000 2.307 85 F HA 0.640 5.167 4.527 -0.000 0.000 0.369 85 F C 0.367 176.168 175.800 0.001 0.000 1.076 85 F CA -1.826 56.175 58.000 0.000 0.000 1.149 85 F CB -0.067 38.933 39.000 0.000 0.000 1.410 85 F HN 0.116 nan 8.300 nan 0.000 0.481 86 A N 2.237 125.126 122.820 0.115 0.000 2.491 86 A HA 0.581 4.901 4.320 -0.000 0.000 0.261 86 A C 0.710 178.340 177.584 0.077 0.000 1.101 86 A CA -0.043 52.037 52.037 0.072 0.000 0.772 86 A CB -0.324 18.698 19.000 0.036 0.000 1.043 86 A HN 0.826 nan 8.150 nan 0.000 0.501 87 A N 3.792 126.652 122.820 0.067 0.000 2.386 87 A HA 0.617 4.937 4.320 -0.000 0.000 0.246 87 A C 0.810 178.417 177.584 0.038 0.000 1.089 87 A CA 0.186 52.255 52.037 0.053 0.000 0.790 87 A CB 0.294 19.325 19.000 0.051 0.000 1.042 87 A HN 0.931 nan 8.150 nan 0.000 0.497 88 R N -0.563 119.955 120.500 0.029 0.000 2.795 88 R HA 0.409 4.749 4.340 -0.000 0.000 0.268 88 R C -2.998 173.314 176.300 0.020 0.000 1.041 88 R CA -1.925 54.188 56.100 0.021 0.000 0.927 88 R CB 1.136 31.444 30.300 0.014 0.000 1.235 88 R HN 0.417 nan 8.270 nan 0.000 0.463 89 P HA -0.049 nan 4.420 nan 0.000 0.262 89 P C -0.983 176.321 177.300 0.008 0.000 1.182 89 P CA 0.570 63.683 63.100 0.021 0.000 0.761 89 P CB 0.544 32.252 31.700 0.014 0.000 0.795 90 Q N 1.420 121.234 119.800 0.023 0.000 2.495 90 Q HA 0.506 4.846 4.340 -0.000 0.000 0.283 90 Q C -1.102 174.874 176.000 -0.041 0.000 1.097 90 Q CA -0.706 55.063 55.803 -0.056 0.000 0.836 90 Q CB 1.907 30.548 28.738 -0.161 0.000 1.426 90 Q HN 0.307 nan 8.270 nan 0.000 0.459 91 D N -0.172 120.126 120.400 -0.170 0.000 2.476 91 D HA 0.256 4.896 4.640 -0.000 0.000 0.251 91 D C -1.377 174.820 176.300 -0.172 0.000 1.291 91 D CA -0.345 53.613 54.000 -0.069 0.000 0.939 91 D CB 0.575 41.344 40.800 -0.052 0.000 1.221 91 D HN 0.430 nan 8.370 nan 0.000 0.567 92 H N 1.400 120.452 119.070 -0.031 0.000 2.557 92 H HA 0.409 4.965 4.556 -0.000 0.000 0.236 92 H C -0.382 174.920 175.328 -0.042 0.000 1.676 92 H CA -0.442 55.587 56.048 -0.033 0.000 1.197 92 H CB 0.279 30.023 29.762 -0.029 0.000 1.604 92 H HN 0.022 nan 8.280 nan 0.000 0.509 93 S N 1.974 117.690 115.700 0.027 0.000 2.420 93 S HA 0.207 4.677 4.470 -0.000 0.000 0.313 93 S C 0.177 174.766 174.600 -0.019 0.000 1.079 93 S CA -0.827 57.369 58.200 -0.007 0.000 1.104 93 S CB 0.702 63.886 63.200 -0.026 0.000 0.969 93 S HN 0.493 nan 8.310 nan 0.000 0.471 94 Q N 2.043 121.833 119.800 -0.017 0.000 2.256 94 Q HA 0.342 4.682 4.340 -0.000 0.000 0.232 94 Q C 0.945 176.929 176.000 -0.028 0.000 0.965 94 Q CA -0.690 55.102 55.803 -0.018 0.000 0.908 94 Q CB 1.243 29.976 28.738 -0.009 0.000 1.209 94 Q HN 0.487 nan 8.270 nan 0.000 0.489 95 K N -0.005 120.381 120.400 -0.024 0.000 2.029 95 K HA 0.015 4.335 4.320 -0.000 0.000 0.205 95 K C -0.291 176.293 176.600 -0.026 0.000 1.042 95 K CA 0.604 56.873 56.287 -0.028 0.000 0.949 95 K CB 0.244 32.731 32.500 -0.022 0.000 0.740 95 K HN 0.463 nan 8.250 nan 0.000 0.442 96 V N 2.308 122.219 119.914 -0.004 0.000 3.865 96 V HA -0.225 3.895 4.120 -0.000 0.000 0.463 96 V C -0.728 175.378 176.094 0.020 0.000 0.682 96 V CA 0.230 62.543 62.300 0.022 0.000 1.913 96 V CB -1.931 29.913 31.823 0.034 0.000 2.326 96 V HN 0.504 nan 8.190 nan 0.000 0.496 97 N N 3.840 122.557 118.700 0.029 0.000 2.353 97 N HA 0.049 4.789 4.740 -0.000 0.000 0.248 97 N C 1.138 176.682 175.510 0.056 0.000 1.240 97 N CA 0.287 53.354 53.050 0.028 0.000 0.862 97 N CB 0.562 39.063 38.487 0.024 0.000 1.086 97 N HN 0.751 nan 8.380 nan 0.000 0.453 98 K N 1.788 122.213 120.400 0.041 0.000 2.360 98 K HA -0.147 4.173 4.320 -0.000 0.000 0.201 98 K C 0.844 177.503 176.600 0.098 0.000 1.046 98 K CA 1.295 57.621 56.287 0.065 0.000 0.940 98 K CB 0.203 32.724 32.500 0.034 0.000 0.748 98 K HN 0.435 nan 8.250 nan 0.000 0.465 99 K N -0.860 119.581 120.400 0.069 0.000 2.354 99 K HA 0.140 4.460 4.320 -0.000 0.000 0.194 99 K C 1.662 178.292 176.600 0.051 0.000 1.045 99 K CA 0.163 56.482 56.287 0.054 0.000 1.026 99 K CB 0.297 32.815 32.500 0.029 0.000 0.866 99 K HN 0.134 nan 8.250 nan 0.000 0.530 100 M N -0.385 119.256 119.600 0.067 0.000 2.388 100 M HA -0.060 4.420 4.480 -0.000 0.000 0.265 100 M C 1.800 178.153 176.300 0.088 0.000 1.088 100 M CA 1.148 56.481 55.300 0.055 0.000 1.134 100 M CB -0.026 32.605 32.600 0.051 0.000 1.384 100 M HN 0.115 nan 8.290 nan 0.000 0.447 101 Y N 1.466 121.766 120.300 -0.001 0.000 2.130 101 Y HA -0.120 4.430 4.550 -0.000 0.000 0.287 101 Y C 2.378 178.276 175.900 -0.003 0.000 1.124 101 Y CA 1.654 59.758 58.100 0.008 0.000 1.118 101 Y CB -0.200 38.272 38.460 0.020 0.000 0.994 101 Y HN 0.012 nan 8.280 nan 0.000 0.497 102 R N -0.165 120.329 120.500 -0.010 0.000 2.082 102 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 102 R C 2.565 178.782 176.300 -0.138 0.000 1.136 102 R CA 1.412 57.444 56.100 -0.113 0.000 0.935 102 R CB -1.457 28.840 30.300 -0.004 0.000 0.842 102 R HN 0.535 nan 8.270 nan 0.000 0.430 103 G N 1.197 109.954 108.800 -0.070 0.000 2.556 103 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.220 103 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.220 103 G C 1.611 176.454 174.900 -0.095 0.000 1.156 103 G CA 1.362 46.421 45.100 -0.068 0.000 0.766 103 G HN 0.473 nan 8.290 nan 0.000 0.583 104 A N 0.549 123.302 122.820 -0.112 0.000 1.841 104 A HA 0.120 4.440 4.320 -0.000 0.000 0.216 104 A C 1.846 179.336 177.584 -0.156 0.000 1.199 104 A CA 0.890 52.859 52.037 -0.114 0.000 0.621 104 A CB -0.609 18.323 19.000 -0.113 0.000 0.835 104 A HN 0.338 nan 8.150 nan 0.000 0.445 105 L N -0.404 120.643 121.223 -0.293 0.000 2.869 105 L HA 0.039 4.379 4.340 -0.000 0.000 0.240 105 L C 1.016 177.735 176.870 -0.251 0.000 1.448 105 L CA 0.536 55.194 54.840 -0.302 0.000 1.158 105 L CB -0.392 41.395 42.059 -0.453 0.000 1.497 105 L HN 0.516 nan 8.230 nan 0.000 0.447 106 K N -1.754 118.530 120.400 -0.192 0.000 2.954 106 K HA -0.049 4.271 4.320 -0.000 0.000 0.181 106 K C 1.882 178.417 176.600 -0.108 0.000 2.022 106 K CA 0.717 56.881 56.287 -0.204 0.000 1.440 106 K CB -0.011 32.395 32.500 -0.157 0.000 2.298 106 K HN 0.315 nan 8.250 nan 0.000 0.597 107 S N 1.600 117.289 115.700 -0.017 0.000 2.406 107 S HA -0.028 4.442 4.470 -0.000 0.000 0.228 107 S C 1.804 176.565 174.600 0.267 0.000 1.020 107 S CA 0.656 58.935 58.200 0.132 0.000 0.965 107 S CB -0.026 63.237 63.200 0.105 0.000 0.798 107 S HN 0.278 nan 8.310 nan 0.000 0.488 108 I N 0.513 121.178 120.570 0.159 0.000 2.585 108 I HA 0.116 4.286 4.170 -0.000 0.000 0.254 108 I C 1.972 178.060 176.117 -0.048 0.000 1.129 108 I CA 0.668 62.024 61.300 0.093 0.000 1.455 108 I CB -0.524 37.525 38.000 0.081 0.000 1.111 108 I HN 0.293 nan 8.210 nan 0.000 0.433 109 L N 1.083 122.248 121.223 -0.098 0.000 1.976 109 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 109 L C 2.243 179.053 176.870 -0.101 0.000 1.071 109 L CA 1.969 56.713 54.840 -0.161 0.000 0.746 109 L CB -0.955 40.871 42.059 -0.388 0.000 0.890 109 L HN 0.170 nan 8.230 nan 0.000 0.432 110 S N -0.919 114.708 115.700 -0.123 0.000 2.967 110 S HA -0.002 4.468 4.470 -0.000 0.000 0.254 110 S C 1.324 175.923 174.600 -0.001 0.000 1.089 110 S CA 0.122 58.317 58.200 -0.008 0.000 1.183 110 S CB -0.599 62.593 63.200 -0.013 0.000 0.848 110 S HN 0.421 nan 8.310 nan 0.000 0.477 111 E N 0.174 120.345 120.200 -0.047 0.000 2.441 111 E HA 0.236 4.586 4.350 -0.000 0.000 0.207 111 E C 1.657 178.186 176.600 -0.118 0.000 0.803 111 E CA 0.204 56.519 56.400 -0.142 0.000 1.240 111 E CB -0.333 29.161 29.700 -0.342 0.000 1.233 111 E HN 0.490 nan 8.360 nan 0.000 0.590 112 L N 0.784 121.966 121.223 -0.069 0.000 2.131 112 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 112 L C 2.376 179.245 176.870 -0.002 0.000 1.092 112 L CA 0.737 55.556 54.840 -0.036 0.000 0.759 112 L CB -0.349 41.711 42.059 0.002 0.000 0.903 112 L HN -0.017 nan 8.230 nan 0.000 0.435 113 V N -0.252 119.684 119.914 0.036 0.000 2.261 113 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 113 V C 2.511 178.614 176.094 0.015 0.000 1.047 113 V CA 1.716 64.047 62.300 0.053 0.000 1.015 113 V CB -0.617 31.276 31.823 0.118 0.000 0.642 113 V HN 0.393 nan 8.190 nan 0.000 0.446 114 R N -0.504 119.995 120.500 -0.001 0.000 2.241 114 R HA -0.110 4.230 4.340 -0.000 0.000 0.224 114 R C 1.606 177.888 176.300 -0.030 0.000 1.101 114 R CA 0.796 56.887 56.100 -0.016 0.000 0.995 114 R CB 0.025 30.307 30.300 -0.030 0.000 0.870 114 R HN 0.409 nan 8.270 nan 0.000 0.463 115 Q N 0.288 120.065 119.800 -0.038 0.000 2.175 115 Q HA 0.022 4.362 4.340 -0.000 0.000 0.225 115 Q C -0.772 175.215 176.000 -0.022 0.000 0.837 115 Q CA 0.259 56.039 55.803 -0.039 0.000 1.032 115 Q CB 0.633 29.333 28.738 -0.064 0.000 1.137 115 Q HN 0.385 nan 8.270 nan 0.000 0.483 116 D N -1.197 119.196 120.400 -0.012 0.000 2.913 116 D HA -0.270 4.370 4.640 -0.000 0.000 0.228 116 D C 0.767 177.065 176.300 -0.004 0.000 1.180 116 D CA 0.929 54.926 54.000 -0.005 0.000 0.761 116 D CB -0.852 39.944 40.800 -0.006 0.000 1.085 116 D HN 0.110 nan 8.370 nan 0.000 0.420 117 R N -0.585 119.912 120.500 -0.005 0.000 2.323 117 R HA 0.301 4.641 4.340 -0.000 0.000 0.198 117 R C 0.398 176.702 176.300 0.007 0.000 0.988 117 R CA 0.251 56.351 56.100 -0.001 0.000 1.041 117 R CB 0.258 30.554 30.300 -0.007 0.000 0.926 117 R HN 0.450 nan 8.270 nan 0.000 0.476 118 L N 1.799 123.029 121.223 0.012 0.000 2.322 118 L HA 0.413 4.753 4.340 -0.000 0.000 0.281 118 L C -0.920 175.950 176.870 -0.001 0.000 1.014 118 L CA -0.837 54.014 54.840 0.017 0.000 0.815 118 L CB 1.575 43.664 42.059 0.050 0.000 1.247 118 L HN 0.100 nan 8.230 nan 0.000 0.421 119 I N 4.586 125.152 120.570 -0.007 0.000 2.641 119 I HA 0.201 4.371 4.170 -0.000 0.000 0.275 119 I C -0.383 175.728 176.117 -0.009 0.000 1.129 119 I CA -0.526 60.769 61.300 -0.008 0.000 1.094 119 I CB 0.808 38.812 38.000 0.006 0.000 1.232 119 I HN 0.259 nan 8.210 nan 0.000 0.503 120 V N 6.688 126.583 119.914 -0.032 0.000 2.740 120 V HA 0.501 4.621 4.120 -0.000 0.000 0.303 120 V C 0.120 176.212 176.094 -0.003 0.000 1.054 120 V CA 0.358 62.638 62.300 -0.034 0.000 1.106 120 V CB 1.493 33.266 31.823 -0.084 0.000 0.957 120 V HN 0.672 nan 8.190 nan 0.000 0.486 121 V N 4.521 124.451 119.914 0.026 0.000 2.971 121 V HA 0.653 4.773 4.120 -0.000 0.000 0.309 121 V C -0.384 175.739 176.094 0.049 0.000 1.130 121 V CA -0.808 61.520 62.300 0.048 0.000 0.964 121 V CB 2.150 34.035 31.823 0.103 0.000 1.029 121 V HN 0.948 nan 8.190 nan 0.000 0.427 122 E N 3.391 123.610 120.200 0.031 0.000 1.985 122 E HA 0.331 4.681 4.350 -0.000 0.000 0.268 122 E C -0.761 175.863 176.600 0.039 0.000 1.219 122 E CA -0.417 55.998 56.400 0.026 0.000 0.942 122 E CB 0.093 29.798 29.700 0.009 0.000 1.045 122 E HN 0.724 nan 8.360 nan 0.000 0.413 123 K N 1.331 121.769 120.400 0.063 0.000 6.806 123 K HA -0.197 4.123 4.320 -0.000 0.000 0.764 123 K C -1.300 175.374 176.600 0.123 0.000 2.469 123 K CA 0.307 56.643 56.287 0.080 0.000 1.793 123 K CB -0.466 32.058 32.500 0.040 0.000 2.301 123 K HN 0.581 nan 8.250 nan 0.000 0.246 124 F N 2.869 122.818 119.950 -0.002 0.000 2.518 124 F HA 0.693 5.220 4.527 -0.000 0.000 0.323 124 F C -0.410 175.391 175.800 0.002 0.000 1.129 124 F CA -0.061 57.937 58.000 -0.003 0.000 0.920 124 F CB 2.088 41.084 39.000 -0.007 0.000 1.160 124 F HN 0.435 nan 8.300 nan 0.000 0.440 125 S N 4.322 119.991 115.700 -0.051 0.000 2.611 125 S HA 0.654 5.124 4.470 -0.000 0.000 0.270 125 S C -2.272 172.275 174.600 -0.088 0.000 1.131 125 S CA -0.484 57.755 58.200 0.065 0.000 0.826 125 S CB 0.947 64.186 63.200 0.066 0.000 1.095 125 S HN 0.862 nan 8.310 nan 0.000 0.461 126 V N 1.898 121.816 119.914 0.006 0.000 3.267 126 V HA 0.644 4.764 4.120 -0.000 0.000 0.317 126 V C 0.842 176.931 176.094 -0.008 0.000 1.131 126 V CA -0.043 62.245 62.300 -0.020 0.000 1.031 126 V CB 1.740 33.576 31.823 0.023 0.000 1.159 126 V HN 1.062 nan 8.190 nan 0.000 0.454 127 E N 1.683 121.875 120.200 -0.012 0.000 2.216 127 E HA 0.359 4.709 4.350 -0.000 0.000 0.192 127 E C 0.309 176.914 176.600 0.007 0.000 0.973 127 E CA 0.901 57.297 56.400 -0.006 0.000 0.851 127 E CB 0.551 30.242 29.700 -0.014 0.000 0.804 127 E HN 0.792 nan 8.360 nan 0.000 0.477 128 A N 1.079 123.907 122.820 0.013 0.000 2.608 128 A HA 0.518 4.838 4.320 -0.000 0.000 0.292 128 A C -2.900 174.701 177.584 0.028 0.000 1.066 128 A CA -1.487 50.561 52.037 0.020 0.000 0.676 128 A CB 1.118 20.125 19.000 0.012 0.000 1.277 128 A HN -0.169 nan 8.150 nan 0.000 0.413 129 P HA 0.191 nan 4.420 nan 0.000 0.257 129 P C -0.891 176.426 177.300 0.029 0.000 1.227 129 P CA 0.745 63.871 63.100 0.042 0.000 0.981 129 P CB 0.033 31.761 31.700 0.047 0.000 1.044 130 K N 2.409 122.824 120.400 0.024 0.000 2.690 130 K HA 0.111 4.431 4.320 -0.000 0.000 0.305 130 K C -0.562 176.043 176.600 0.008 0.000 1.200 130 K CA -0.221 56.074 56.287 0.014 0.000 1.071 130 K CB 0.941 33.446 32.500 0.009 0.000 1.366 130 K HN 0.253 nan 8.250 nan 0.000 0.513 131 T N 0.649 115.205 114.554 0.003 0.000 3.416 131 T HA 0.169 4.519 4.350 -0.000 0.000 0.247 131 T C 0.699 175.394 174.700 -0.008 0.000 0.973 131 T CA 0.368 62.465 62.100 -0.006 0.000 1.166 131 T CB 0.244 69.103 68.868 -0.015 0.000 1.040 131 T HN 0.757 nan 8.240 nan 0.000 0.746 132 K N 1.368 121.766 120.400 -0.004 0.000 2.813 132 K HA 0.163 4.483 4.320 -0.000 0.000 0.172 132 K C 1.324 177.920 176.600 -0.006 0.000 2.133 132 K CA -0.217 56.066 56.287 -0.007 0.000 1.411 132 K CB -0.342 32.154 32.500 -0.007 0.000 2.404 132 K HN 0.380 nan 8.250 nan 0.000 0.565 133 L N 1.740 122.960 121.223 -0.005 0.000 2.072 133 L HA -0.030 4.310 4.340 -0.000 0.000 0.205 133 L C 2.074 178.939 176.870 -0.009 0.000 1.079 133 L CA 0.712 55.545 54.840 -0.011 0.000 0.752 133 L CB -0.118 41.934 42.059 -0.013 0.000 0.906 133 L HN 0.238 nan 8.230 nan 0.000 0.436 134 L N -0.341 120.886 121.223 0.008 0.000 2.622 134 L HA 0.006 4.346 4.340 -0.000 0.000 0.233 134 L C 2.094 178.984 176.870 0.034 0.000 1.156 134 L CA 1.303 56.164 54.840 0.035 0.000 0.866 134 L CB -0.701 41.391 42.059 0.056 0.000 0.980 134 L HN 0.122 nan 8.230 nan 0.000 0.448 135 A N -0.603 122.224 122.820 0.011 0.000 1.862 135 A HA -0.118 4.202 4.320 -0.000 0.000 0.211 135 A C 2.013 179.600 177.584 0.005 0.000 1.220 135 A CA 0.905 52.945 52.037 0.006 0.000 0.616 135 A CB -0.368 18.630 19.000 -0.004 0.000 0.878 135 A HN 0.563 nan 8.150 nan 0.000 0.453 136 Q N 0.003 119.800 119.800 -0.005 0.000 2.135 136 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 136 Q C 1.848 177.839 176.000 -0.016 0.000 0.981 136 Q CA 1.702 57.498 55.803 -0.012 0.000 0.856 136 Q CB -0.405 28.322 28.738 -0.019 0.000 0.902 136 Q HN 0.463 nan 8.270 nan 0.000 0.425 137 K N 1.359 121.746 120.400 -0.022 0.000 2.089 137 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 137 K C 1.697 178.300 176.600 0.004 0.000 1.048 137 K CA 1.523 57.779 56.287 -0.051 0.000 0.926 137 K CB -0.249 32.217 32.500 -0.057 0.000 0.714 137 K HN 0.312 nan 8.250 nan 0.000 0.448 138 L N -0.369 120.885 121.223 0.052 0.000 2.102 138 L HA -0.029 4.311 4.340 -0.000 0.000 0.202 138 L C 2.359 179.249 176.870 0.033 0.000 1.076 138 L CA 0.992 55.876 54.840 0.073 0.000 0.761 138 L CB -0.603 41.491 42.059 0.057 0.000 0.921 138 L HN 0.115 nan 8.230 nan 0.000 0.444 139 K N 1.128 121.537 120.400 0.015 0.000 2.059 139 K HA -0.250 4.070 4.320 -0.000 0.000 0.212 139 K C 1.508 178.109 176.600 0.002 0.000 1.050 139 K CA 2.142 58.433 56.287 0.006 0.000 0.927 139 K CB -0.459 32.041 32.500 -0.000 0.000 0.714 139 K HN 0.164 nan 8.250 nan 0.000 0.447 140 D N -0.383 120.014 120.400 -0.005 0.000 2.263 140 D HA -0.109 4.531 4.640 -0.000 0.000 0.208 140 D C 1.331 177.628 176.300 -0.004 0.000 0.971 140 D CA 1.198 55.191 54.000 -0.011 0.000 0.867 140 D CB -0.038 40.746 40.800 -0.026 0.000 0.929 140 D HN 0.378 nan 8.370 nan 0.000 0.492 141 M N -0.494 119.111 119.600 0.009 0.000 2.431 141 M HA 0.300 4.780 4.480 -0.000 0.000 0.237 141 M C 0.417 176.732 176.300 0.024 0.000 1.130 141 M CA -0.058 55.257 55.300 0.025 0.000 1.002 141 M CB 0.558 33.196 32.600 0.064 0.000 1.524 141 M HN -0.058 nan 8.290 nan 0.000 0.482 142 A N 1.273 124.103 122.820 0.015 0.000 2.667 142 A HA -0.160 4.160 4.320 -0.000 0.000 0.298 142 A C -0.352 177.241 177.584 0.015 0.000 1.483 142 A CA 0.595 52.639 52.037 0.012 0.000 0.738 142 A CB -2.216 16.790 19.000 0.009 0.000 1.067 142 A HN 0.543 nan 8.150 nan 0.000 0.451 143 L N -1.155 120.079 121.223 0.018 0.000 2.257 143 L HA 0.971 5.311 4.340 -0.000 0.000 0.257 143 L C 0.197 177.069 176.870 0.004 0.000 1.033 143 L CA -0.372 54.476 54.840 0.013 0.000 0.835 143 L CB 2.047 44.122 42.059 0.026 0.000 1.398 143 L HN 0.819 nan 8.230 nan 0.000 0.429 144 E N -0.186 120.007 120.200 -0.011 0.000 2.720 144 E HA 0.079 4.429 4.350 -0.000 0.000 0.298 144 E C -1.504 175.073 176.600 -0.037 0.000 1.150 144 E CA -0.826 55.562 56.400 -0.020 0.000 0.921 144 E CB 0.832 30.531 29.700 -0.001 0.000 1.164 144 E HN 0.551 nan 8.360 nan 0.000 0.447 145 D N 1.189 121.546 120.400 -0.071 0.000 3.187 145 D HA -0.123 4.517 4.640 -0.000 0.000 0.244 145 D C -1.182 175.013 176.300 -0.174 0.000 1.114 145 D CA 1.147 55.088 54.000 -0.098 0.000 0.920 145 D CB -0.634 40.182 40.800 0.027 0.000 0.970 145 D HN 0.456 nan 8.370 nan 0.000 0.418 146 V N 2.301 122.017 119.914 -0.331 0.000 3.155 146 V HA 0.416 4.536 4.120 -0.000 0.000 0.313 146 V C 1.168 176.946 176.094 -0.527 0.000 1.162 146 V CA -1.104 61.010 62.300 -0.310 0.000 1.048 146 V CB 1.930 33.628 31.823 -0.208 0.000 1.092 146 V HN 0.294 nan 8.190 nan 0.000 0.447 147 L N 1.104 122.129 121.223 -0.330 0.000 2.388 147 L HA 0.332 4.672 4.340 -0.000 0.000 0.209 147 L C 0.950 177.670 176.870 -0.251 0.000 1.061 147 L CA 0.899 55.578 54.840 -0.269 0.000 0.834 147 L CB 0.057 42.088 42.059 -0.045 0.000 1.029 147 L HN 0.750 nan 8.230 nan 0.000 0.473 148 I N 1.622 122.013 120.570 -0.299 0.000 6.945 148 I HA -0.279 3.891 4.170 -0.000 0.000 0.126 148 I C 0.376 176.336 176.117 -0.262 0.000 1.748 148 I CA 0.687 61.736 61.300 -0.418 0.000 2.254 148 I CB -2.200 35.496 38.000 -0.506 0.000 3.408 148 I HN 0.270 nan 8.210 nan 0.000 0.230 149 I N 2.022 122.496 120.570 -0.161 0.000 2.322 149 I HA 0.232 4.402 4.170 -0.000 0.000 0.292 149 I C 1.084 177.170 176.117 -0.053 0.000 1.060 149 I CA 0.095 61.354 61.300 -0.067 0.000 1.309 149 I CB 1.254 39.247 38.000 -0.013 0.000 1.415 149 I HN 0.460 nan 8.210 nan 0.000 0.492 150 T N 4.002 118.543 114.554 -0.022 0.000 2.816 150 T HA 0.419 4.769 4.350 -0.000 0.000 0.282 150 T C 1.106 175.825 174.700 0.031 0.000 0.993 150 T CA 0.177 62.284 62.100 0.012 0.000 0.994 150 T CB 1.481 70.374 68.868 0.042 0.000 1.025 150 T HN 0.769 nan 8.240 nan 0.000 0.529 151 G N 0.519 109.342 108.800 0.039 0.000 2.508 151 G HA2 0.003 3.963 3.960 -0.000 0.000 0.212 151 G HA3 0.003 3.963 3.960 -0.000 0.000 0.212 151 G C 1.280 176.204 174.900 0.040 0.000 1.206 151 G CA 0.687 45.811 45.100 0.039 0.000 0.822 151 G HN 0.697 nan 8.290 nan 0.000 0.550 152 E N -0.489 119.735 120.200 0.040 0.000 2.340 152 E HA 0.224 4.574 4.350 -0.000 0.000 0.194 152 E C 0.909 177.532 176.600 0.038 0.000 0.996 152 E CA 0.035 56.456 56.400 0.036 0.000 0.869 152 E CB -0.233 29.486 29.700 0.032 0.000 0.835 152 E HN 0.589 nan 8.360 nan 0.000 0.493 153 L N -0.684 120.568 121.223 0.049 0.000 0.585 153 L HA -0.174 4.166 4.340 -0.000 0.000 0.356 153 L C -1.524 175.379 176.870 0.056 0.000 0.963 153 L CA 0.941 55.817 54.840 0.059 0.000 1.223 153 L CB -0.911 41.180 42.059 0.053 0.000 0.011 153 L HN 0.232 nan 8.230 nan 0.000 0.091 154 D N -1.159 119.284 120.400 0.072 0.000 2.663 154 D HA 0.481 5.121 4.640 -0.000 0.000 0.233 154 D C -1.087 175.265 176.300 0.086 0.000 1.240 154 D CA -0.244 53.793 54.000 0.062 0.000 0.774 154 D CB 1.224 42.067 40.800 0.073 0.000 1.443 154 D HN 0.740 nan 8.370 nan 0.000 0.441 155 E N 0.456 120.682 120.200 0.044 0.000 2.830 155 E HA 0.143 4.493 4.350 -0.000 0.000 0.225 155 E C -0.106 176.560 176.600 0.110 0.000 1.109 155 E CA -0.207 56.223 56.400 0.050 0.000 1.392 155 E CB 0.274 29.892 29.700 -0.136 0.000 1.349 155 E HN 0.436 nan 8.360 nan 0.000 0.433 156 N N 0.819 119.596 118.700 0.129 0.000 2.612 156 N HA -0.013 4.727 4.740 -0.000 0.000 0.224 156 N C 1.718 177.305 175.510 0.127 0.000 1.051 156 N CA 0.219 53.333 53.050 0.105 0.000 0.889 156 N CB 0.421 38.950 38.487 0.071 0.000 1.449 156 N HN 0.320 nan 8.380 nan 0.000 0.442 157 L N -0.410 120.898 121.223 0.141 0.000 2.554 157 L HA 0.232 4.572 4.340 -0.000 0.000 0.226 157 L C 1.867 178.820 176.870 0.137 0.000 1.137 157 L CA 0.487 55.407 54.840 0.133 0.000 0.863 157 L CB -0.417 41.739 42.059 0.160 0.000 0.985 157 L HN -0.033 nan 8.230 nan 0.000 0.451 158 F N 0.580 120.550 119.950 0.034 0.000 2.149 158 F HA -0.035 4.492 4.527 -0.000 0.000 0.294 158 F C 1.851 177.664 175.800 0.022 0.000 1.095 158 F CA 1.278 59.292 58.000 0.023 0.000 1.276 158 F CB -0.117 38.896 39.000 0.022 0.000 1.023 158 F HN 0.033 nan 8.300 nan 0.000 0.480 159 L N 0.838 122.259 121.223 0.332 0.000 2.042 159 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 159 L C 1.635 178.540 176.870 0.059 0.000 1.076 159 L CA 1.398 56.360 54.840 0.203 0.000 0.749 159 L CB -1.684 40.466 42.059 0.153 0.000 0.893 159 L HN 0.171 nan 8.230 nan 0.000 0.432 160 A N -1.110 121.738 122.820 0.047 0.000 2.386 160 A HA 0.502 4.822 4.320 -0.000 0.000 0.248 160 A C 1.122 178.676 177.584 -0.049 0.000 1.082 160 A CA 0.000 52.043 52.037 0.010 0.000 0.789 160 A CB -0.223 18.796 19.000 0.033 0.000 1.025 160 A HN 0.863 nan 8.150 nan 0.000 0.490 161 A N 0.918 123.704 122.820 -0.055 0.000 2.610 161 A HA -0.134 4.186 4.320 -0.000 0.000 0.299 161 A C 1.008 178.489 177.584 -0.171 0.000 1.487 161 A CA 1.173 53.153 52.037 -0.096 0.000 0.743 161 A CB -1.277 17.664 19.000 -0.099 0.000 1.070 161 A HN 0.900 nan 8.150 nan 0.000 0.439 162 R N -0.230 120.190 120.500 -0.134 0.000 2.590 162 R HA 0.195 4.535 4.340 -0.000 0.000 0.410 162 R C 0.405 176.666 176.300 -0.066 0.000 1.010 162 R CA 0.552 56.555 56.100 -0.162 0.000 1.155 162 R CB 0.008 30.229 30.300 -0.132 0.000 1.455 162 R HN 0.739 nan 8.270 nan 0.000 0.567 163 N N 0.097 118.767 118.700 -0.049 0.000 2.162 163 N HA 0.091 4.831 4.740 -0.000 0.000 0.232 163 N C -0.993 174.499 175.510 -0.030 0.000 1.361 163 N CA -0.058 52.977 53.050 -0.025 0.000 0.786 163 N CB 0.776 39.247 38.487 -0.027 0.000 1.290 163 N HN 0.063 nan 8.380 nan 0.000 0.505 164 L N 2.423 123.632 121.223 -0.025 0.000 2.315 164 L HA 0.239 4.579 4.340 -0.000 0.000 0.278 164 L C 1.498 178.410 176.870 0.071 0.000 1.088 164 L CA -0.582 54.253 54.840 -0.008 0.000 0.899 164 L CB 0.462 42.498 42.059 -0.038 0.000 1.277 164 L HN 0.139 nan 8.230 nan 0.000 0.431 165 H N 1.479 120.541 119.070 -0.012 0.000 2.329 165 H HA -0.254 4.302 4.556 -0.000 0.000 0.272 165 H C 0.997 176.343 175.328 0.030 0.000 1.156 165 H CA 1.662 57.716 56.048 0.010 0.000 1.146 165 H CB 0.164 29.933 29.762 0.013 0.000 1.396 165 H HN 0.245 nan 8.280 nan 0.000 0.480 166 K N 0.473 120.953 120.400 0.133 0.000 2.682 166 K HA 0.443 4.763 4.320 -0.000 0.000 0.189 166 K C -1.271 175.269 176.600 -0.100 0.000 1.062 166 K CA -0.359 55.977 56.287 0.082 0.000 0.997 166 K CB 0.501 33.059 32.500 0.098 0.000 1.405 166 K HN 0.078 nan 8.250 nan 0.000 0.588 167 V N 0.647 120.448 119.914 -0.190 0.000 3.062 167 V HA 0.313 4.433 4.120 -0.000 0.000 0.261 167 V C -2.005 173.902 176.094 -0.311 0.000 1.772 167 V CA -0.800 61.251 62.300 -0.416 0.000 0.967 167 V CB 2.412 34.075 31.823 -0.268 0.000 1.331 167 V HN 0.586 nan 8.190 nan 0.000 0.459 168 D N 0.988 121.162 120.400 -0.377 0.000 2.677 168 D HA 0.798 5.438 4.640 -0.000 0.000 0.298 168 D C -1.408 174.759 176.300 -0.221 0.000 1.250 168 D CA 0.541 54.401 54.000 -0.234 0.000 0.888 168 D CB 2.553 43.311 40.800 -0.070 0.000 1.397 168 D HN 1.197 nan 8.370 nan 0.000 0.461 169 V N -0.837 118.982 119.914 -0.158 0.000 2.733 169 V HA 0.943 5.063 4.120 -0.000 0.000 0.306 169 V C -1.121 175.007 176.094 0.057 0.000 1.084 169 V CA -0.730 61.523 62.300 -0.079 0.000 0.905 169 V CB 1.758 33.541 31.823 -0.067 0.000 1.010 169 V HN 0.512 nan 8.190 nan 0.000 0.424 170 R N 1.859 122.390 120.500 0.052 0.000 2.698 170 R HA 0.611 4.951 4.340 -0.000 0.000 0.275 170 R C -0.858 175.485 176.300 0.072 0.000 1.001 170 R CA -0.541 55.617 56.100 0.097 0.000 0.896 170 R CB 1.579 31.935 30.300 0.093 0.000 1.218 170 R HN 1.001 nan 8.270 nan 0.000 0.462 171 D N 0.636 121.084 120.400 0.080 0.000 2.363 171 D HA 0.255 4.895 4.640 -0.000 0.000 0.240 171 D C 1.019 177.353 176.300 0.057 0.000 1.236 171 D CA 0.608 54.645 54.000 0.062 0.000 0.927 171 D CB 1.033 41.866 40.800 0.056 0.000 1.150 171 D HN 0.501 nan 8.370 nan 0.000 0.458 172 A N 0.667 123.518 122.820 0.052 0.000 1.859 172 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 172 A C 1.315 178.936 177.584 0.062 0.000 1.198 172 A CA 2.116 54.186 52.037 0.055 0.000 0.629 172 A CB -1.383 17.649 19.000 0.052 0.000 0.830 172 A HN 0.701 nan 8.150 nan 0.000 0.446 173 T N -2.367 112.223 114.554 0.060 0.000 3.455 173 T HA 0.509 4.859 4.350 -0.000 0.000 0.286 173 T C 0.485 175.231 174.700 0.075 0.000 1.157 173 T CA 0.229 62.370 62.100 0.067 0.000 1.090 173 T CB 0.307 69.210 68.868 0.058 0.000 1.112 173 T HN 1.073 nan 8.240 nan 0.000 0.779 174 G N 2.347 111.199 108.800 0.087 0.000 4.616 174 G HA2 0.075 4.035 3.960 -0.000 0.000 0.214 174 G HA3 0.075 4.035 3.960 -0.000 0.000 0.214 174 G C 0.054 175.015 174.900 0.102 0.000 0.653 174 G CA -0.774 44.386 45.100 0.099 0.000 0.816 174 G HN 0.774 nan 8.290 nan 0.000 0.601 175 I N 2.262 122.884 120.570 0.086 0.000 2.828 175 I HA 0.150 4.320 4.170 -0.000 0.000 0.292 175 I C -0.653 175.499 176.117 0.059 0.000 1.206 175 I CA 0.228 61.563 61.300 0.059 0.000 1.420 175 I CB 0.597 38.618 38.000 0.035 0.000 1.368 175 I HN 0.037 nan 8.210 nan 0.000 0.556 176 D N 9.204 129.609 120.400 0.008 0.000 2.168 176 D HA 0.333 4.973 4.640 -0.000 0.000 0.246 176 D C -2.121 174.054 176.300 -0.208 0.000 1.050 176 D CA -2.226 51.716 54.000 -0.095 0.000 0.857 176 D CB 2.255 42.986 40.800 -0.114 0.000 1.169 176 D HN 0.241 nan 8.370 nan 0.000 0.453 177 P HA -0.159 nan 4.420 nan 0.000 0.210 177 P C 1.594 178.729 177.300 -0.274 0.000 1.189 177 P CA 0.578 63.518 63.100 -0.267 0.000 0.920 177 P CB 0.189 31.766 31.700 -0.204 0.000 0.782 178 V N -0.369 119.295 119.914 -0.417 0.000 2.469 178 V HA -0.247 3.873 4.120 -0.000 0.000 0.251 178 V C 2.076 178.021 176.094 -0.249 0.000 1.064 178 V CA 2.576 64.710 62.300 -0.278 0.000 1.066 178 V CB -1.230 30.440 31.823 -0.255 0.000 0.667 178 V HN 0.085 nan 8.190 nan 0.000 0.461 179 S N -0.109 115.432 115.700 -0.265 0.000 2.383 179 S HA -0.048 4.422 4.470 -0.000 0.000 0.227 179 S C 1.829 176.368 174.600 -0.103 0.000 1.026 179 S CA 1.302 59.384 58.200 -0.197 0.000 0.981 179 S CB -0.260 62.900 63.200 -0.067 0.000 0.818 179 S HN 0.465 nan 8.310 nan 0.000 0.472 180 L N 1.189 122.366 121.223 -0.077 0.000 1.989 180 L HA -0.113 4.227 4.340 -0.000 0.000 0.211 180 L C 2.425 179.275 176.870 -0.034 0.000 1.071 180 L CA 1.680 56.504 54.840 -0.026 0.000 0.749 180 L CB -1.090 40.937 42.059 -0.053 0.000 0.890 180 L HN 0.361 nan 8.230 nan 0.000 0.431 181 I N 0.134 120.660 120.570 -0.072 0.000 2.286 181 I HA -0.107 4.063 4.170 -0.000 0.000 0.248 181 I C 1.576 177.641 176.117 -0.087 0.000 1.115 181 I CA 0.761 62.022 61.300 -0.066 0.000 1.392 181 I CB -0.399 37.572 38.000 -0.049 0.000 1.065 181 I HN 0.117 nan 8.210 nan 0.000 0.418 182 A N -0.471 122.247 122.820 -0.170 0.000 2.346 182 A HA 0.418 4.738 4.320 -0.000 0.000 0.255 182 A C 0.331 177.806 177.584 -0.182 0.000 1.113 182 A CA 0.166 52.017 52.037 -0.311 0.000 0.798 182 A CB -0.514 18.110 19.000 -0.627 0.000 1.073 182 A HN 0.523 nan 8.150 nan 0.000 0.502 183 F N -1.846 118.084 119.950 -0.034 0.000 2.183 183 F HA -0.281 4.246 4.527 -0.000 0.000 0.318 183 F C 0.828 176.609 175.800 -0.032 0.000 0.129 183 F CA 0.852 58.832 58.000 -0.033 0.000 0.912 183 F CB -0.621 38.356 39.000 -0.038 0.000 4.134 183 F HN 0.749 nan 8.300 nan 0.000 0.137 184 D N 0.122 120.645 120.400 0.205 0.000 3.016 184 D HA 0.220 4.860 4.640 -0.000 0.000 0.237 184 D C -0.112 176.224 176.300 0.061 0.000 1.275 184 D CA 0.040 54.092 54.000 0.087 0.000 1.231 184 D CB -0.197 40.635 40.800 0.053 0.000 0.924 184 D HN 0.199 nan 8.370 nan 0.000 0.200 185 K N 0.206 120.622 120.400 0.027 0.000 2.219 185 K HA 0.388 4.708 4.320 -0.000 0.000 0.258 185 K C -0.374 176.221 176.600 -0.007 0.000 1.008 185 K CA -0.199 56.092 56.287 0.007 0.000 0.928 185 K CB 1.121 33.618 32.500 -0.004 0.000 0.983 185 K HN 0.035 nan 8.250 nan 0.000 0.484 186 V N 3.615 123.521 119.914 -0.012 0.000 2.488 186 V HA 0.141 4.261 4.120 -0.000 0.000 0.293 186 V C 0.453 176.517 176.094 -0.051 0.000 1.027 186 V CA -0.602 61.678 62.300 -0.034 0.000 0.862 186 V CB 1.217 33.045 31.823 0.010 0.000 1.008 186 V HN 0.633 nan 8.190 nan 0.000 0.428 187 V N 6.242 126.089 119.914 -0.110 0.000 2.231 187 V HA -0.083 4.037 4.120 -0.000 0.000 0.239 187 V C 1.379 177.426 176.094 -0.079 0.000 1.035 187 V CA 2.155 64.387 62.300 -0.113 0.000 0.989 187 V CB -0.595 31.058 31.823 -0.282 0.000 0.636 187 V HN 1.275 nan 8.190 nan 0.000 0.457 188 M N 0.092 119.622 119.600 -0.116 0.000 4.047 188 M HA -0.154 4.326 4.480 -0.000 0.000 0.157 188 M C -0.060 176.226 176.300 -0.023 0.000 1.532 188 M CA 0.686 55.953 55.300 -0.054 0.000 1.097 188 M CB -0.488 32.106 32.600 -0.010 0.000 1.346 188 M HN 0.749 nan 8.290 nan 0.000 0.190 189 T N 2.894 117.448 114.554 0.000 0.000 2.902 189 T HA 0.792 5.142 4.350 -0.000 0.000 0.280 189 T C 1.151 175.856 174.700 0.009 0.000 0.992 189 T CA -0.154 61.964 62.100 0.029 0.000 1.015 189 T CB 1.589 70.491 68.868 0.057 0.000 1.044 189 T HN 1.245 nan 8.240 nan 0.000 0.520 190 A N 1.008 123.833 122.820 0.008 0.000 1.940 190 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 190 A C 2.028 179.610 177.584 -0.003 0.000 1.176 190 A CA 2.291 54.321 52.037 -0.011 0.000 0.631 190 A CB -1.321 17.675 19.000 -0.007 0.000 0.814 190 A HN 1.012 nan 8.150 nan 0.000 0.446 191 D N -0.268 120.140 120.400 0.013 0.000 2.084 191 D HA -0.031 4.609 4.640 -0.000 0.000 0.196 191 D C 2.087 178.402 176.300 0.025 0.000 0.985 191 D CA 1.828 55.840 54.000 0.020 0.000 0.826 191 D CB -0.380 40.436 40.800 0.026 0.000 0.978 191 D HN 0.320 nan 8.370 nan 0.000 0.456 192 A N 0.332 123.170 122.820 0.029 0.000 1.859 192 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 192 A C 2.662 180.276 177.584 0.051 0.000 1.198 192 A CA 2.572 54.633 52.037 0.039 0.000 0.629 192 A CB -1.200 17.821 19.000 0.035 0.000 0.830 192 A HN 0.212 nan 8.150 nan 0.000 0.446 193 V N 0.299 120.233 119.914 0.032 0.000 2.278 193 V HA -0.344 3.776 4.120 -0.000 0.000 0.251 193 V C 2.520 178.644 176.094 0.050 0.000 1.062 193 V CA 2.570 64.889 62.300 0.031 0.000 1.038 193 V CB -0.818 30.939 31.823 -0.109 0.000 0.646 193 V HN 0.672 nan 8.190 nan 0.000 0.447 194 K N -0.723 119.690 120.400 0.022 0.000 2.211 194 K HA -0.250 4.070 4.320 -0.000 0.000 0.204 194 K C 2.239 178.869 176.600 0.049 0.000 1.047 194 K CA 1.707 58.011 56.287 0.028 0.000 0.935 194 K CB -0.038 32.472 32.500 0.016 0.000 0.728 194 K HN 0.556 nan 8.250 nan 0.000 0.452 195 Q N -0.786 119.048 119.800 0.056 0.000 2.259 195 Q HA -0.008 4.332 4.340 -0.000 0.000 0.201 195 Q C 1.857 177.903 176.000 0.078 0.000 0.938 195 Q CA 0.489 56.328 55.803 0.059 0.000 0.872 195 Q CB 0.548 29.317 28.738 0.051 0.000 0.971 195 Q HN 0.087 nan 8.270 nan 0.000 0.494 196 V N 1.121 121.098 119.914 0.105 0.000 2.490 196 V HA -0.257 3.863 4.120 -0.000 0.000 0.250 196 V C 2.055 178.228 176.094 0.133 0.000 1.061 196 V CA 1.911 64.287 62.300 0.126 0.000 1.064 196 V CB -0.480 31.468 31.823 0.207 0.000 0.670 196 V HN 0.325 nan 8.190 nan 0.000 0.461 197 E N 0.766 121.063 120.200 0.160 0.000 2.038 197 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 197 E C 2.232 178.883 176.600 0.086 0.000 1.000 197 E CA 1.748 58.236 56.400 0.146 0.000 0.803 197 E CB -0.214 29.556 29.700 0.117 0.000 0.750 197 E HN 0.583 nan 8.360 nan 0.000 0.448 198 E N -0.094 120.147 120.200 0.068 0.000 2.106 198 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 198 E C 2.180 178.808 176.600 0.047 0.000 0.984 198 E CA 1.057 57.487 56.400 0.051 0.000 0.806 198 E CB -0.481 29.245 29.700 0.044 0.000 0.750 198 E HN 0.415 nan 8.360 nan 0.000 0.458 199 M N 0.019 119.651 119.600 0.053 0.000 2.202 199 M HA -0.168 4.312 4.480 -0.000 0.000 0.262 199 M C 1.268 177.592 176.300 0.040 0.000 1.063 199 M CA 1.232 56.562 55.300 0.051 0.000 1.097 199 M CB 0.254 32.888 32.600 0.058 0.000 1.382 199 M HN 0.016 nan 8.290 nan 0.000 0.413 200 L N -0.738 120.501 121.223 0.027 0.000 2.924 200 L HA 0.464 4.804 4.340 -0.000 0.000 0.172 200 L C 1.334 178.211 176.870 0.011 0.000 1.292 200 L CA 1.159 55.999 54.840 0.000 0.000 0.870 200 L CB -1.646 40.382 42.059 -0.052 0.000 1.305 200 L HN 0.374 nan 8.230 nan 0.000 0.535 201 A N 0.000 122.832 122.820 0.020 0.000 2.254 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A CA 0.000 52.055 52.037 0.029 0.000 0.836 201 A CB 0.000 19.020 19.000 0.034 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486