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 1e6w_1_D DATA FIRST_RESID 7 DATA SEQUENCE SVKGLVAVIT GGASGLGLST AKRLVGQGAT AVLLDVPNSE GETEAKKLGG DATA SEQUENCE NCIFAPANVT SEKEVQAALT LAKEKFGRID VAVNCAGIAV AIKTYHEKKN DATA SEQUENCE QVHTLEDFQR VINVNLIGTF NVIRLVAGVM GQNEPDQGGQ RGVIINTASV DATA SEQUENCE AAFEGQVGQA AYSASKGGIV GMTLPIARDL APIGIRVVTI APGLFATPLL DATA SEQUENCE TTLPDKVRNF LASQVPFPSR LGDPAEYAHL VQMVIENPFL NGEVIRLDGA DATA SEQUENCE IRMQP 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.587 174.600 -0.022 0.000 1.055 7 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 7 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 8 V N 0.628 120.528 119.914 -0.024 0.000 3.528 8 V HA 0.489 4.579 4.120 -0.050 0.000 0.294 8 V C 0.756 176.832 176.094 -0.030 0.000 1.404 8 V CA 0.403 62.685 62.300 -0.030 0.000 1.065 8 V CB -0.160 31.642 31.823 -0.035 0.000 0.904 8 V HN 0.784 nan 8.190 nan 0.000 0.435 9 K N 1.837 122.222 120.400 -0.024 0.000 2.511 9 K HA 0.312 4.602 4.320 -0.050 0.000 0.280 9 K C 1.526 178.110 176.600 -0.027 0.000 1.008 9 K CA 1.370 57.643 56.287 -0.024 0.000 1.050 9 K CB -0.313 32.178 32.500 -0.015 0.000 0.889 9 K HN 2.066 nan 8.250 nan 0.000 0.484 10 G N 2.594 111.372 108.800 -0.036 0.000 2.189 10 G HA2 -0.271 3.659 3.960 -0.050 0.000 0.267 10 G HA3 -0.271 3.659 3.960 -0.050 0.000 0.267 10 G C 0.255 175.127 174.900 -0.046 0.000 0.975 10 G CA 0.623 45.700 45.100 -0.038 0.000 0.644 10 G HN 0.690 nan 8.290 nan 0.000 0.537 11 L N 0.199 121.392 121.223 -0.050 0.000 2.436 11 L HA 0.501 4.811 4.340 -0.050 0.000 0.265 11 L C 0.785 177.606 176.870 -0.081 0.000 1.168 11 L CA -0.737 54.073 54.840 -0.050 0.000 0.815 11 L CB 1.290 43.324 42.059 -0.042 0.000 1.109 11 L HN -0.056 nan 8.230 nan 0.000 0.462 12 V N 1.969 121.839 119.914 -0.072 0.000 2.370 12 V HA 0.559 4.649 4.120 -0.050 0.000 0.279 12 V C 0.208 176.262 176.094 -0.067 0.000 1.029 12 V CA -0.446 61.787 62.300 -0.112 0.000 0.870 12 V CB 1.309 33.099 31.823 -0.055 0.000 0.984 12 V HN 0.836 nan 8.190 nan 0.000 0.451 13 A N 5.070 127.843 122.820 -0.079 0.000 2.331 13 A HA 0.810 5.100 4.320 -0.050 0.000 0.320 13 A C -0.760 176.816 177.584 -0.014 0.000 1.138 13 A CA -0.529 51.485 52.037 -0.037 0.000 0.790 13 A CB 1.564 20.542 19.000 -0.037 0.000 1.206 13 A HN 0.593 nan 8.150 nan 0.000 0.470 14 V N 3.825 123.743 119.914 0.007 0.000 2.407 14 V HA 0.366 4.456 4.120 -0.050 0.000 0.278 14 V C -0.286 175.823 176.094 0.026 0.000 1.037 14 V CA -0.010 62.306 62.300 0.026 0.000 0.900 14 V CB 1.036 32.876 31.823 0.027 0.000 0.983 14 V HN 0.707 nan 8.190 nan 0.000 0.459 15 I N 4.917 125.511 120.570 0.040 0.000 2.420 15 I HA 0.279 4.419 4.170 -0.050 0.000 0.282 15 I C 0.563 176.710 176.117 0.049 0.000 1.019 15 I CA -0.337 60.988 61.300 0.042 0.000 1.130 15 I CB 2.032 40.058 38.000 0.044 0.000 1.262 15 I HN 0.694 nan 8.210 nan 0.000 0.454 16 T N 1.700 116.277 114.554 0.039 0.000 2.899 16 T HA 0.436 4.756 4.350 -0.050 0.000 0.295 16 T C 1.116 175.836 174.700 0.033 0.000 1.033 16 T CA 0.315 62.439 62.100 0.040 0.000 1.084 16 T CB 1.465 70.350 68.868 0.028 0.000 0.979 16 T HN 1.035 nan 8.240 nan 0.000 0.532 17 G N 1.203 110.027 108.800 0.040 0.000 2.221 17 G HA2 -0.138 3.792 3.960 -0.050 0.000 0.265 17 G HA3 -0.138 3.792 3.960 -0.050 0.000 0.265 17 G C 0.797 175.705 174.900 0.013 0.000 1.041 17 G CA 0.148 45.261 45.100 0.021 0.000 0.807 17 G HN 1.467 nan 8.290 nan 0.000 0.502 18 G N -0.818 108.007 108.800 0.042 0.000 2.985 18 G HA2 0.441 4.371 3.960 -0.050 0.000 0.209 18 G HA3 0.441 4.371 3.960 -0.050 0.000 0.209 18 G C 1.509 176.408 174.900 -0.001 0.000 1.165 18 G CA 1.400 46.519 45.100 0.031 0.000 0.776 18 G HN 1.409 nan 8.290 nan 0.000 0.541 19 A N -0.503 122.304 122.820 -0.022 0.000 2.169 19 A HA 0.524 4.814 4.320 -0.050 0.000 0.212 19 A C 1.244 178.786 177.584 -0.070 0.000 1.153 19 A CA 1.043 53.025 52.037 -0.092 0.000 0.756 19 A CB 0.072 18.983 19.000 -0.149 0.000 0.813 19 A HN 0.388 nan 8.150 nan 0.000 0.471 20 S N -3.865 111.808 115.700 -0.045 0.000 2.671 20 S HA 0.565 5.005 4.470 -0.050 0.000 0.277 20 S C 0.610 175.183 174.600 -0.045 0.000 1.165 20 S CA 0.453 58.627 58.200 -0.042 0.000 0.822 20 S CB 0.706 63.883 63.200 -0.039 0.000 1.150 20 S HN 1.919 nan 8.310 nan 0.000 0.479 21 G N 1.873 110.648 108.800 -0.041 0.000 2.614 21 G HA2 -0.273 3.657 3.960 -0.050 0.000 0.303 21 G HA3 -0.273 3.657 3.960 -0.050 0.000 0.303 21 G C 0.890 175.736 174.900 -0.089 0.000 1.270 21 G CA 0.578 45.644 45.100 -0.058 0.000 0.988 21 G HN 1.012 nan 8.290 nan 0.000 0.551 22 L N 1.110 122.211 121.223 -0.202 0.000 2.042 22 L HA -0.028 4.282 4.340 -0.050 0.000 0.210 22 L C 3.315 180.077 176.870 -0.179 0.000 1.076 22 L CA 2.076 56.702 54.840 -0.357 0.000 0.749 22 L CB -1.161 40.367 42.059 -0.885 0.000 0.893 22 L HN 0.749 nan 8.230 nan 0.000 0.432 23 G N 0.251 108.974 108.800 -0.130 0.000 2.402 23 G HA2 -0.262 3.668 3.960 -0.050 0.000 0.216 23 G HA3 -0.262 3.668 3.960 -0.050 0.000 0.216 23 G C 1.591 176.493 174.900 0.004 0.000 1.162 23 G CA 0.710 45.794 45.100 -0.027 0.000 0.777 23 G HN 0.243 nan 8.290 nan 0.000 0.539 24 L N 0.892 122.106 121.223 -0.015 0.000 2.093 24 L HA 0.116 4.426 4.340 -0.050 0.000 0.208 24 L C 2.758 179.638 176.870 0.016 0.000 1.085 24 L CA 2.434 57.273 54.840 -0.003 0.000 0.755 24 L CB -0.661 41.387 42.059 -0.018 0.000 0.904 24 L HN 0.203 nan 8.230 nan 0.000 0.435 25 S N -1.677 114.037 115.700 0.024 0.000 2.423 25 S HA -0.157 4.283 4.470 -0.050 0.000 0.231 25 S C 1.831 176.477 174.600 0.077 0.000 1.014 25 S CA 1.565 59.797 58.200 0.053 0.000 0.965 25 S CB -0.422 62.820 63.200 0.070 0.000 0.785 25 S HN 0.659 nan 8.310 nan 0.000 0.495 26 T N 1.752 116.366 114.554 0.099 0.000 2.821 26 T HA 0.083 4.403 4.350 -0.050 0.000 0.267 26 T C 2.044 176.776 174.700 0.053 0.000 1.046 26 T CA 1.161 63.326 62.100 0.108 0.000 1.139 26 T CB -0.524 68.438 68.868 0.157 0.000 0.871 26 T HN 0.516 nan 8.240 nan 0.000 0.454 27 A N 1.772 124.616 122.820 0.041 0.000 1.898 27 A HA -0.076 4.214 4.320 -0.050 0.000 0.216 27 A C 2.264 179.857 177.584 0.015 0.000 1.181 27 A CA 1.399 53.448 52.037 0.021 0.000 0.620 27 A CB -0.385 18.627 19.000 0.020 0.000 0.819 27 A HN 0.408 nan 8.150 nan 0.000 0.442 28 K N -0.826 119.587 120.400 0.022 0.000 2.057 28 K HA -0.166 4.124 4.320 -0.050 0.000 0.207 28 K C 2.416 179.029 176.600 0.021 0.000 1.049 28 K CA 1.607 57.905 56.287 0.019 0.000 0.931 28 K CB -0.168 32.346 32.500 0.023 0.000 0.714 28 K HN 0.481 nan 8.250 nan 0.000 0.440 29 R N 1.116 121.635 120.500 0.032 0.000 2.062 29 R HA -0.054 4.256 4.340 -0.050 0.000 0.229 29 R C 2.248 178.557 176.300 0.014 0.000 1.128 29 R CA 0.975 57.094 56.100 0.032 0.000 0.960 29 R CB -0.166 30.164 30.300 0.051 0.000 0.855 29 R HN 0.112 nan 8.270 nan 0.000 0.432 30 L N 0.383 121.609 121.223 0.005 0.000 2.083 30 L HA -0.141 4.169 4.340 -0.050 0.000 0.209 30 L C 2.395 179.252 176.870 -0.022 0.000 1.083 30 L CA 0.894 55.726 54.840 -0.014 0.000 0.752 30 L CB -0.254 41.793 42.059 -0.021 0.000 0.899 30 L HN 0.103 nan 8.230 nan 0.000 0.433 31 V N -0.027 119.876 119.914 -0.019 0.000 2.453 31 V HA -0.126 3.964 4.120 -0.050 0.000 0.247 31 V C 2.621 178.707 176.094 -0.014 0.000 1.048 31 V CA 1.705 63.990 62.300 -0.026 0.000 1.049 31 V CB -1.013 30.796 31.823 -0.023 0.000 0.672 31 V HN 0.549 nan 8.190 nan 0.000 0.457 32 G N -0.809 107.989 108.800 -0.003 0.000 2.442 32 G HA2 -0.242 3.688 3.960 -0.050 0.000 0.219 32 G HA3 -0.242 3.688 3.960 -0.050 0.000 0.219 32 G C 1.367 176.267 174.900 0.000 0.000 1.141 32 G CA 0.475 45.576 45.100 0.002 0.000 0.763 32 G HN 0.491 nan 8.290 nan 0.000 0.554 33 Q N -0.028 119.770 119.800 -0.003 0.000 2.365 33 Q HA 0.199 4.508 4.340 -0.050 0.000 0.203 33 Q C 1.691 177.683 176.000 -0.014 0.000 0.929 33 Q CA 0.629 56.429 55.803 -0.006 0.000 0.948 33 Q CB 0.609 29.343 28.738 -0.007 0.000 1.043 33 Q HN 0.594 nan 8.270 nan 0.000 0.505 34 G N 0.174 108.962 108.800 -0.019 0.000 2.179 34 G HA2 -0.236 3.694 3.960 -0.050 0.000 0.220 34 G HA3 -0.236 3.694 3.960 -0.050 0.000 0.220 34 G C 0.351 175.225 174.900 -0.044 0.000 0.990 34 G CA 0.016 45.100 45.100 -0.026 0.000 0.646 34 G HN 0.555 nan 8.290 nan 0.000 0.517 35 A N 0.102 122.890 122.820 -0.053 0.000 2.257 35 A HA 0.851 5.141 4.320 -0.050 0.000 0.289 35 A C 0.763 178.271 177.584 -0.126 0.000 1.095 35 A CA 0.874 52.862 52.037 -0.082 0.000 0.836 35 A CB 0.442 19.397 19.000 -0.075 0.000 1.111 35 A HN 1.522 nan 8.150 nan 0.000 0.497 36 T N -1.285 113.147 114.554 -0.202 0.000 2.867 36 T HA 0.723 5.043 4.350 -0.050 0.000 0.282 36 T C -0.333 174.193 174.700 -0.291 0.000 1.000 36 T CA 0.019 61.910 62.100 -0.347 0.000 1.042 36 T CB 1.510 69.972 68.868 -0.678 0.000 0.973 36 T HN 1.565 nan 8.240 nan 0.000 0.465 37 A N 2.104 124.788 122.820 -0.228 0.000 2.393 37 A HA 0.715 5.005 4.320 -0.050 0.000 0.306 37 A C -0.724 176.843 177.584 -0.029 0.000 1.050 37 A CA -0.854 51.121 52.037 -0.103 0.000 0.724 37 A CB 1.672 20.647 19.000 -0.041 0.000 1.248 37 A HN 0.806 nan 8.150 nan 0.000 0.424 38 V N 3.312 123.247 119.914 0.035 0.000 2.370 38 V HA 0.333 4.423 4.120 -0.050 0.000 0.279 38 V C -0.156 176.006 176.094 0.114 0.000 1.029 38 V CA -0.289 62.082 62.300 0.118 0.000 0.870 38 V CB 1.122 33.031 31.823 0.144 0.000 0.984 38 V HN 0.726 nan 8.190 nan 0.000 0.451 39 L N 6.010 127.334 121.223 0.169 0.000 2.276 39 L HA 0.530 4.840 4.340 -0.050 0.000 0.286 39 L C -0.332 176.685 176.870 0.246 0.000 1.061 39 L CA -0.199 54.758 54.840 0.195 0.000 0.807 39 L CB 1.141 43.327 42.059 0.212 0.000 1.177 39 L HN 0.496 nan 8.230 nan 0.000 0.429 40 L N 4.366 125.688 121.223 0.164 0.000 2.298 40 L HA 0.582 4.892 4.340 -0.050 0.000 0.284 40 L C -1.016 175.952 176.870 0.163 0.000 1.013 40 L CA 0.070 54.979 54.840 0.116 0.000 0.824 40 L CB 1.142 43.232 42.059 0.052 0.000 1.221 40 L HN 0.653 nan 8.230 nan 0.000 0.418 41 D N 2.385 122.936 120.400 0.252 0.000 2.671 41 D HA 0.255 4.865 4.640 -0.050 0.000 0.273 41 D C -0.953 175.514 176.300 0.279 0.000 1.264 41 D CA -0.244 53.918 54.000 0.269 0.000 0.788 41 D CB 2.558 43.511 40.800 0.255 0.000 1.324 41 D HN 0.338 nan 8.370 nan 0.000 0.424 42 V N -0.625 119.405 119.914 0.195 0.000 3.319 42 V HA 0.319 4.409 4.120 -0.050 0.000 0.303 42 V C -1.871 174.386 176.094 0.273 0.000 1.094 42 V CA -0.720 61.675 62.300 0.158 0.000 1.106 42 V CB 0.525 32.401 31.823 0.089 0.000 1.099 42 V HN 0.486 nan 8.190 nan 0.000 0.476 43 P HA -0.017 nan 4.420 nan 0.000 0.219 43 P C 0.897 178.299 177.300 0.171 0.000 1.150 43 P CA 1.196 64.422 63.100 0.209 0.000 0.814 43 P CB -0.036 31.721 31.700 0.096 0.000 0.787 44 N N -0.630 118.131 118.700 0.103 0.000 2.434 44 N HA 0.009 4.719 4.740 -0.050 0.000 0.196 44 N C 0.622 176.152 175.510 0.032 0.000 1.183 44 N CA 0.361 53.446 53.050 0.059 0.000 0.849 44 N CB -0.206 38.305 38.487 0.040 0.000 0.992 44 N HN 0.269 nan 8.380 nan 0.000 0.460 45 S N -0.100 115.621 115.700 0.035 0.000 2.694 45 S HA 0.281 4.721 4.470 -0.050 0.000 0.278 45 S C 0.895 175.416 174.600 -0.132 0.000 1.152 45 S CA -0.565 57.608 58.200 -0.045 0.000 1.010 45 S CB 1.522 64.696 63.200 -0.043 0.000 1.104 45 S HN -0.107 nan 8.310 nan 0.000 0.547 46 E N 0.418 120.517 120.200 -0.167 0.000 2.512 46 E HA 0.107 4.427 4.350 -0.050 0.000 0.195 46 E C 1.847 178.220 176.600 -0.378 0.000 1.083 46 E CA 0.471 56.750 56.400 -0.202 0.000 0.873 46 E CB -1.001 28.618 29.700 -0.135 0.000 0.897 46 E HN 0.834 nan 8.360 nan 0.000 0.514 47 G N 1.949 110.320 108.800 -0.715 0.000 2.703 47 G HA2 -0.417 3.513 3.960 -0.050 0.000 0.222 47 G HA3 -0.417 3.513 3.960 -0.050 0.000 0.222 47 G C 1.564 175.869 174.900 -0.992 0.000 1.183 47 G CA 1.437 45.702 45.100 -1.392 0.000 0.775 47 G HN 0.367 nan 8.290 nan 0.000 0.615 48 E N -0.468 119.218 120.200 -0.856 0.000 2.077 48 E HA -0.076 4.244 4.350 -0.050 0.000 0.193 48 E C 2.716 179.256 176.600 -0.099 0.000 0.989 48 E CA 1.729 58.032 56.400 -0.162 0.000 0.800 48 E CB -0.325 29.420 29.700 0.075 0.000 0.746 48 E HN 0.392 nan 8.360 nan 0.000 0.452 49 T N 0.979 115.457 114.554 -0.126 0.000 2.821 49 T HA -0.102 4.218 4.350 -0.050 0.000 0.267 49 T C 1.391 176.048 174.700 -0.072 0.000 1.046 49 T CA 1.187 63.243 62.100 -0.074 0.000 1.139 49 T CB -0.166 68.659 68.868 -0.071 0.000 0.871 49 T HN 0.171 nan 8.240 nan 0.000 0.454 50 E N 1.480 121.611 120.200 -0.116 0.000 2.110 50 E HA -0.026 4.294 4.350 -0.050 0.000 0.193 50 E C 2.539 179.115 176.600 -0.040 0.000 0.988 50 E CA 1.101 57.455 56.400 -0.077 0.000 0.804 50 E CB -0.521 29.119 29.700 -0.100 0.000 0.745 50 E HN 0.519 nan 8.360 nan 0.000 0.458 51 A N 1.587 124.388 122.820 -0.031 0.000 1.930 51 A HA -0.206 4.084 4.320 -0.050 0.000 0.217 51 A C 2.159 179.767 177.584 0.041 0.000 1.175 51 A CA 1.814 53.873 52.037 0.037 0.000 0.627 51 A CB -0.359 18.710 19.000 0.116 0.000 0.815 51 A HN 0.180 nan 8.150 nan 0.000 0.443 52 K N 0.018 120.434 120.400 0.026 0.000 1.984 52 K HA -0.145 4.145 4.320 -0.050 0.000 0.209 52 K C 1.999 178.609 176.600 0.016 0.000 1.046 52 K CA 1.675 57.977 56.287 0.025 0.000 0.934 52 K CB -0.231 32.278 32.500 0.015 0.000 0.717 52 K HN 0.365 nan 8.250 nan 0.000 0.438 53 K N 0.488 120.890 120.400 0.002 0.000 2.113 53 K HA -0.137 4.153 4.320 -0.050 0.000 0.208 53 K C 1.942 178.546 176.600 0.006 0.000 1.047 53 K CA 1.321 57.609 56.287 0.001 0.000 0.928 53 K CB -0.118 32.378 32.500 -0.008 0.000 0.716 53 K HN 0.257 nan 8.250 nan 0.000 0.446 54 L N 0.037 121.264 121.223 0.008 0.000 2.610 54 L HA -0.004 4.306 4.340 -0.050 0.000 0.232 54 L C 0.996 177.875 176.870 0.015 0.000 1.149 54 L CA 0.191 55.037 54.840 0.010 0.000 0.872 54 L CB -0.461 41.604 42.059 0.010 0.000 0.992 54 L HN 0.422 nan 8.230 nan 0.000 0.447 55 G N -0.614 108.200 108.800 0.023 0.000 2.660 55 G HA2 -0.240 3.690 3.960 -0.050 0.000 0.215 55 G HA3 -0.240 3.690 3.960 -0.050 0.000 0.215 55 G C 0.615 175.542 174.900 0.045 0.000 1.345 55 G CA -0.408 44.709 45.100 0.029 0.000 0.877 55 G HN 0.196 nan 8.290 nan 0.000 0.549 56 G N -0.618 108.211 108.800 0.048 0.000 2.559 56 G HA2 0.049 3.979 3.960 -0.050 0.000 0.216 56 G HA3 0.049 3.979 3.960 -0.050 0.000 0.216 56 G C 1.006 175.963 174.900 0.095 0.000 1.126 56 G CA 1.388 46.531 45.100 0.072 0.000 0.778 56 G HN 0.640 nan 8.290 nan 0.000 0.543 57 N N -0.524 118.205 118.700 0.048 0.000 2.238 57 N HA 0.137 4.847 4.740 -0.050 0.000 0.222 57 N C -0.865 174.620 175.510 -0.042 0.000 1.133 57 N CA -0.167 52.877 53.050 -0.009 0.000 0.854 57 N CB 0.630 39.079 38.487 -0.064 0.000 1.041 57 N HN 0.151 nan 8.380 nan 0.000 0.510 58 C N 1.621 120.949 119.300 0.047 0.000 2.432 58 C HA 0.677 5.107 4.460 -0.050 0.000 0.334 58 C C -0.474 174.597 174.990 0.133 0.000 1.155 58 C CA -0.944 58.108 59.018 0.056 0.000 1.335 58 C CB -0.961 26.799 27.740 0.033 0.000 1.964 58 C HN 0.358 nan 8.230 nan 0.000 0.444 59 I N 2.080 122.764 120.570 0.191 0.000 2.846 59 I HA 0.719 4.859 4.170 -0.050 0.000 0.307 59 I C -1.129 175.133 176.117 0.243 0.000 1.053 59 I CA -0.724 60.705 61.300 0.214 0.000 1.050 59 I CB 1.743 39.884 38.000 0.234 0.000 1.239 59 I HN 0.494 nan 8.210 nan 0.000 0.439 60 F N 4.093 124.078 119.950 0.058 0.000 2.405 60 F HA 0.756 5.252 4.527 -0.051 0.000 0.355 60 F C -0.178 175.643 175.800 0.036 0.000 1.121 60 F CA -1.432 56.592 58.000 0.040 0.000 1.112 60 F CB 1.142 40.158 39.000 0.027 0.000 1.126 60 F HN 0.644 nan 8.300 nan 0.000 0.481 61 A N 9.101 131.774 122.820 -0.245 0.000 2.316 61 A HA 0.539 4.829 4.320 -0.050 0.000 0.324 61 A C -2.694 174.515 177.584 -0.624 0.000 1.375 61 A CA -1.702 50.107 52.037 -0.380 0.000 0.882 61 A CB -0.298 18.619 19.000 -0.139 0.000 1.152 61 A HN 0.520 nan 8.150 nan 0.000 0.512 62 P HA 0.361 nan 4.420 nan 0.000 0.267 62 P C -0.380 176.768 177.300 -0.252 0.000 1.209 62 P CA 0.447 63.147 63.100 -0.667 0.000 0.763 62 P CB 1.170 32.541 31.700 -0.548 0.000 0.816 63 A N 3.134 125.888 122.820 -0.109 0.000 2.582 63 A HA 0.379 4.669 4.320 -0.050 0.000 0.297 63 A C -1.089 176.494 177.584 -0.003 0.000 1.059 63 A CA -0.730 51.276 52.037 -0.053 0.000 0.705 63 A CB 1.071 20.041 19.000 -0.050 0.000 1.279 63 A HN 0.541 nan 8.150 nan 0.000 0.404 64 N N 1.524 120.224 118.700 -0.000 0.000 2.434 64 N HA 0.266 4.976 4.740 -0.050 0.000 0.272 64 N C 1.266 176.781 175.510 0.008 0.000 1.040 64 N CA 0.313 53.371 53.050 0.013 0.000 0.956 64 N CB 1.831 40.326 38.487 0.013 0.000 1.108 64 N HN 1.062 nan 8.380 nan 0.000 0.481 65 V N 1.519 121.442 119.914 0.014 0.000 3.026 65 V HA -0.113 3.977 4.120 -0.050 0.000 0.265 65 V C 1.817 177.918 176.094 0.012 0.000 1.121 65 V CA 1.958 64.264 62.300 0.009 0.000 1.142 65 V CB -1.571 30.259 31.823 0.013 0.000 0.730 65 V HN 0.793 nan 8.190 nan 0.000 0.503 66 T N -2.750 111.813 114.554 0.015 0.000 3.113 66 T HA 0.105 4.425 4.350 -0.050 0.000 0.256 66 T C 0.987 175.697 174.700 0.016 0.000 1.131 66 T CA 0.765 62.877 62.100 0.019 0.000 1.074 66 T CB -0.170 68.710 68.868 0.020 0.000 0.944 66 T HN 0.565 nan 8.240 nan 0.000 0.516 67 S N 0.665 116.370 115.700 0.009 0.000 2.429 67 S HA 0.290 4.730 4.470 -0.050 0.000 0.302 67 S C 0.983 175.582 174.600 -0.002 0.000 1.115 67 S CA -0.723 57.479 58.200 0.004 0.000 1.095 67 S CB 1.500 64.699 63.200 -0.001 0.000 0.987 67 S HN 0.494 nan 8.310 nan 0.000 0.474 68 E N 4.489 124.689 120.200 -0.000 0.000 2.038 68 E HA -0.189 4.131 4.350 -0.050 0.000 0.195 68 E C 1.527 178.119 176.600 -0.014 0.000 1.000 68 E CA 1.425 57.821 56.400 -0.007 0.000 0.803 68 E CB -0.076 29.623 29.700 -0.001 0.000 0.750 68 E HN 0.754 nan 8.360 nan 0.000 0.448 69 K N 0.116 120.509 120.400 -0.012 0.000 2.063 69 K HA -0.185 4.105 4.320 -0.050 0.000 0.208 69 K C 2.169 178.756 176.600 -0.023 0.000 1.048 69 K CA 1.889 58.166 56.287 -0.016 0.000 0.928 69 K CB -0.044 32.448 32.500 -0.013 0.000 0.713 69 K HN 0.249 nan 8.250 nan 0.000 0.442 70 E N 0.131 120.317 120.200 -0.022 0.000 2.072 70 E HA -0.138 4.182 4.350 -0.050 0.000 0.191 70 E C 2.026 178.605 176.600 -0.035 0.000 0.985 70 E CA 1.097 57.478 56.400 -0.032 0.000 0.801 70 E CB 0.023 29.705 29.700 -0.030 0.000 0.750 70 E HN 0.027 nan 8.360 nan 0.000 0.452 71 V N 1.298 121.195 119.914 -0.027 0.000 2.343 71 V HA -0.278 3.812 4.120 -0.050 0.000 0.247 71 V C 2.463 178.537 176.094 -0.032 0.000 1.051 71 V CA 1.995 64.277 62.300 -0.029 0.000 1.036 71 V CB -0.495 31.310 31.823 -0.029 0.000 0.654 71 V HN 0.190 nan 8.190 nan 0.000 0.451 72 Q N 0.477 120.258 119.800 -0.031 0.000 2.135 72 Q HA -0.177 4.133 4.340 -0.050 0.000 0.204 72 Q C 2.106 178.087 176.000 -0.032 0.000 0.981 72 Q CA 2.183 57.967 55.803 -0.031 0.000 0.856 72 Q CB -0.495 28.227 28.738 -0.028 0.000 0.902 72 Q HN 0.627 nan 8.270 nan 0.000 0.425 73 A N -0.134 122.665 122.820 -0.035 0.000 1.930 73 A HA 0.031 4.321 4.320 -0.050 0.000 0.217 73 A C 2.227 179.782 177.584 -0.047 0.000 1.175 73 A CA 1.516 53.528 52.037 -0.041 0.000 0.627 73 A CB -0.952 18.021 19.000 -0.046 0.000 0.815 73 A HN 0.502 nan 8.150 nan 0.000 0.443 74 A N -0.205 122.586 122.820 -0.048 0.000 1.929 74 A HA 0.057 4.347 4.320 -0.050 0.000 0.216 74 A C 2.136 179.706 177.584 -0.024 0.000 1.176 74 A CA 1.265 53.273 52.037 -0.048 0.000 0.628 74 A CB -0.517 18.456 19.000 -0.046 0.000 0.816 74 A HN 0.454 nan 8.150 nan 0.000 0.444 75 L N -0.922 120.290 121.223 -0.019 0.000 2.017 75 L HA -0.158 4.152 4.340 -0.050 0.000 0.208 75 L C 2.791 179.657 176.870 -0.007 0.000 1.073 75 L CA 1.812 56.648 54.840 -0.007 0.000 0.745 75 L CB -1.114 40.936 42.059 -0.015 0.000 0.894 75 L HN 0.311 nan 8.230 nan 0.000 0.432 76 T N 0.464 115.006 114.554 -0.021 0.000 2.720 76 T HA -0.214 4.106 4.350 -0.050 0.000 0.268 76 T C 1.842 176.520 174.700 -0.036 0.000 1.037 76 T CA 1.600 63.684 62.100 -0.027 0.000 1.144 76 T CB -0.280 68.570 68.868 -0.031 0.000 0.864 76 T HN 0.153 nan 8.240 nan 0.000 0.444 77 L N 1.339 122.536 121.223 -0.044 0.000 2.042 77 L HA 0.025 4.335 4.340 -0.050 0.000 0.210 77 L C 2.533 179.359 176.870 -0.073 0.000 1.076 77 L CA 1.980 56.780 54.840 -0.067 0.000 0.749 77 L CB -0.939 41.080 42.059 -0.066 0.000 0.893 77 L HN 0.209 nan 8.230 nan 0.000 0.432 78 A N -0.638 122.184 122.820 0.003 0.000 1.902 78 A HA -0.251 4.039 4.320 -0.050 0.000 0.217 78 A C 2.471 180.102 177.584 0.078 0.000 1.181 78 A CA 1.937 54.035 52.037 0.102 0.000 0.623 78 A CB -0.592 18.496 19.000 0.147 0.000 0.818 78 A HN 0.510 nan 8.150 nan 0.000 0.443 79 K N -0.878 119.541 120.400 0.031 0.000 2.155 79 K HA -0.125 4.165 4.320 -0.050 0.000 0.203 79 K C 1.722 178.310 176.600 -0.021 0.000 1.052 79 K CA 1.320 57.621 56.287 0.023 0.000 0.948 79 K CB -0.000 32.505 32.500 0.009 0.000 0.728 79 K HN 0.290 nan 8.250 nan 0.000 0.448 80 E N 0.645 120.807 120.200 -0.063 0.000 2.112 80 E HA -0.124 4.196 4.350 -0.050 0.000 0.190 80 E C 1.631 178.132 176.600 -0.164 0.000 0.979 80 E CA 1.116 57.461 56.400 -0.091 0.000 0.814 80 E CB 0.054 29.700 29.700 -0.089 0.000 0.762 80 E HN 0.206 nan 8.360 nan 0.000 0.460 81 K N -1.055 119.166 120.400 -0.299 0.000 2.243 81 K HA 0.026 4.316 4.320 -0.050 0.000 0.201 81 K C 0.541 176.681 176.600 -0.767 0.000 1.051 81 K CA 0.731 56.660 56.287 -0.597 0.000 0.970 81 K CB 0.142 32.155 32.500 -0.811 0.000 0.755 81 K HN 0.028 nan 8.250 nan 0.000 0.465 82 F N -1.425 118.523 119.950 -0.003 0.000 2.746 82 F HA 0.370 4.867 4.527 -0.050 0.000 0.320 82 F C 1.217 177.016 175.800 -0.003 0.000 1.097 82 F CA -0.051 57.948 58.000 -0.001 0.000 1.195 82 F CB 1.360 40.360 39.000 0.000 0.000 1.056 82 F HN 0.151 nan 8.300 nan 0.000 0.562 83 G N 1.458 110.323 108.800 0.110 0.000 2.199 83 G HA2 -0.270 3.660 3.960 -0.050 0.000 0.254 83 G HA3 -0.270 3.660 3.960 -0.050 0.000 0.254 83 G C 0.392 175.328 174.900 0.060 0.000 0.982 83 G CA 0.244 45.382 45.100 0.064 0.000 0.632 83 G HN 0.565 nan 8.290 nan 0.000 0.529 84 R N -1.437 119.118 120.500 0.090 0.000 2.774 84 R HA 0.709 5.019 4.340 -0.050 0.000 0.279 84 R C -1.827 174.515 176.300 0.069 0.000 1.022 84 R CA -1.136 55.000 56.100 0.059 0.000 0.855 84 R CB 0.588 30.914 30.300 0.042 0.000 1.279 84 R HN 0.360 nan 8.270 nan 0.000 0.485 85 I N 1.154 121.747 120.570 0.038 0.000 2.499 85 I HA 0.269 4.409 4.170 -0.050 0.000 0.288 85 I C -0.349 175.773 176.117 0.010 0.000 1.048 85 I CA -0.635 60.682 61.300 0.029 0.000 1.062 85 I CB 2.276 40.291 38.000 0.025 0.000 1.238 85 I HN 0.694 nan 8.210 nan 0.000 0.426 86 D N 4.205 124.604 120.400 -0.001 0.000 2.422 86 D HA 0.184 4.794 4.640 -0.050 0.000 0.218 86 D C 0.053 176.345 176.300 -0.013 0.000 1.047 86 D CA 0.961 54.956 54.000 -0.008 0.000 0.885 86 D CB 1.589 42.381 40.800 -0.013 0.000 1.035 86 D HN 0.132 nan 8.370 nan 0.000 0.502 87 V N 0.763 120.669 119.914 -0.015 0.000 2.760 87 V HA 0.675 4.764 4.120 -0.050 0.000 0.309 87 V C -0.918 175.169 176.094 -0.011 0.000 1.077 87 V CA -1.008 61.282 62.300 -0.017 0.000 0.910 87 V CB 2.130 33.939 31.823 -0.024 0.000 1.008 87 V HN 0.103 nan 8.190 nan 0.000 0.424 88 A N 3.691 126.505 122.820 -0.011 0.000 2.355 88 A HA 0.917 5.207 4.320 -0.050 0.000 0.317 88 A C -1.187 176.398 177.584 0.002 0.000 1.094 88 A CA -0.589 51.446 52.037 -0.005 0.000 0.764 88 A CB 1.875 20.868 19.000 -0.012 0.000 1.230 88 A HN 0.777 nan 8.150 nan 0.000 0.448 89 V N 3.669 123.592 119.914 0.015 0.000 2.409 89 V HA 0.283 4.373 4.120 -0.050 0.000 0.290 89 V C -0.588 175.531 176.094 0.041 0.000 1.017 89 V CA -0.962 61.359 62.300 0.035 0.000 0.841 89 V CB 1.519 33.376 31.823 0.056 0.000 1.003 89 V HN 0.854 nan 8.190 nan 0.000 0.426 90 N N 3.195 121.918 118.700 0.039 0.000 2.415 90 N HA 0.232 4.942 4.740 -0.050 0.000 0.246 90 N C 0.111 175.639 175.510 0.031 0.000 1.078 90 N CA -0.104 52.963 53.050 0.029 0.000 0.942 90 N CB 1.536 40.034 38.487 0.018 0.000 1.140 90 N HN 0.710 nan 8.380 nan 0.000 0.501 91 C N 0.674 119.982 119.300 0.014 0.000 3.491 91 C HA 0.346 4.776 4.460 -0.050 0.000 0.298 91 C C 1.256 176.230 174.990 -0.026 0.000 1.424 91 C CA -0.600 58.401 59.018 -0.028 0.000 1.772 91 C CB -0.873 26.821 27.740 -0.076 0.000 2.447 91 C HN 0.698 nan 8.230 nan 0.000 0.670 92 A N 1.061 123.880 122.820 -0.002 0.000 2.440 92 A HA 0.609 4.899 4.320 -0.050 0.000 0.251 92 A C 0.467 178.054 177.584 0.006 0.000 1.089 92 A CA 0.897 52.937 52.037 0.006 0.000 0.779 92 A CB -0.157 18.853 19.000 0.017 0.000 1.022 92 A HN 0.786 nan 8.150 nan 0.000 0.492 93 G N 0.631 109.440 108.800 0.015 0.000 2.556 93 G HA2 0.548 4.478 3.960 -0.050 0.000 0.294 93 G HA3 0.548 4.478 3.960 -0.050 0.000 0.294 93 G C -0.891 174.042 174.900 0.055 0.000 1.516 93 G CA -0.104 45.018 45.100 0.037 0.000 0.824 93 G HN 1.496 nan 8.290 nan 0.000 0.535 94 I N -1.498 119.122 120.570 0.084 0.000 3.002 94 I HA 0.995 5.135 4.170 -0.050 0.000 0.310 94 I C -0.088 176.095 176.117 0.111 0.000 1.087 94 I CA -1.484 59.856 61.300 0.068 0.000 1.017 94 I CB 2.353 40.378 38.000 0.041 0.000 1.226 94 I HN 1.006 nan 8.210 nan 0.000 0.443 95 A N 2.648 125.470 122.820 0.003 0.000 2.515 95 A HA 0.924 5.214 4.320 -0.050 0.000 0.296 95 A C -0.833 176.702 177.584 -0.081 0.000 1.094 95 A CA -0.389 51.568 52.037 -0.133 0.000 0.718 95 A CB 1.919 20.682 19.000 -0.395 0.000 1.307 95 A HN 1.515 nan 8.150 nan 0.000 0.408 96 V N -3.138 116.733 119.914 -0.071 0.000 3.147 96 V HA 0.944 5.034 4.120 -0.050 0.000 0.306 96 V C -0.379 175.698 176.094 -0.029 0.000 1.209 96 V CA -0.332 61.951 62.300 -0.028 0.000 1.023 96 V CB 1.502 33.338 31.823 0.021 0.000 1.059 96 V HN 2.166 nan 8.190 nan 0.000 0.435 97 A N 3.863 126.669 122.820 -0.024 0.000 2.431 97 A HA 0.906 5.196 4.320 -0.050 0.000 0.318 97 A C -0.738 176.849 177.584 0.005 0.000 1.330 97 A CA -0.362 51.670 52.037 -0.008 0.000 0.804 97 A CB -0.113 18.872 19.000 -0.027 0.000 1.135 97 A HN 0.960 nan 8.150 nan 0.000 0.483 98 I N 2.106 122.698 120.570 0.036 0.000 2.512 98 I HA 0.256 4.396 4.170 -0.050 0.000 0.287 98 I C -0.101 176.084 176.117 0.113 0.000 1.069 98 I CA -0.612 60.681 61.300 -0.012 0.000 1.056 98 I CB 2.313 40.146 38.000 -0.279 0.000 1.229 98 I HN 0.476 nan 8.210 nan 0.000 0.429 99 K N 3.167 123.620 120.400 0.089 0.000 2.414 99 K HA 0.150 4.440 4.320 -0.050 0.000 0.272 99 K C 0.866 177.604 176.600 0.230 0.000 0.993 99 K CA -0.117 56.235 56.287 0.108 0.000 0.964 99 K CB 0.785 33.268 32.500 -0.028 0.000 0.925 99 K HN 0.584 nan 8.250 nan 0.000 0.487 100 T N 0.936 115.626 114.554 0.228 0.000 2.746 100 T HA -0.185 4.135 4.350 -0.050 0.000 0.267 100 T C -0.217 174.658 174.700 0.291 0.000 1.039 100 T CA 1.458 63.704 62.100 0.244 0.000 1.142 100 T CB -0.172 68.776 68.868 0.134 0.000 0.866 100 T HN 0.537 nan 8.240 nan 0.000 0.444 101 Y N 0.718 121.069 120.300 0.085 0.000 2.401 101 Y HA 0.430 4.949 4.550 -0.051 0.000 0.330 101 Y C -1.174 174.777 175.900 0.086 0.000 1.071 101 Y CA -1.810 56.340 58.100 0.083 0.000 1.049 101 Y CB 0.927 39.416 38.460 0.049 0.000 1.239 101 Y HN 0.138 nan 8.280 nan 0.000 0.437 102 H N 5.620 124.410 119.070 -0.466 0.000 2.597 102 H HA 0.226 4.753 4.556 -0.049 0.000 0.303 102 H C 1.007 175.938 175.328 -0.662 0.000 1.057 102 H CA 0.134 55.940 56.048 -0.404 0.000 1.261 102 H CB 1.138 30.769 29.762 -0.219 0.000 1.397 102 H HN 0.961 nan 8.280 nan 0.000 0.461 103 E N 4.485 124.520 120.200 -0.275 0.000 2.017 103 E HA -0.252 4.068 4.350 -0.050 0.000 0.193 103 E C 1.809 178.408 176.600 -0.001 0.000 0.997 103 E CA 1.391 57.688 56.400 -0.172 0.000 0.804 103 E CB 0.180 29.852 29.700 -0.046 0.000 0.757 103 E HN 0.663 nan 8.360 nan 0.000 0.448 104 K N 0.641 121.140 120.400 0.165 0.000 2.001 104 K HA -0.195 4.095 4.320 -0.050 0.000 0.223 104 K C 2.000 178.555 176.600 -0.075 0.000 1.055 104 K CA 2.204 58.532 56.287 0.067 0.000 0.965 104 K CB -0.029 32.549 32.500 0.130 0.000 0.730 104 K HN -0.081 nan 8.250 nan 0.000 0.449 105 K N 0.901 121.141 120.400 -0.267 0.000 2.525 105 K HA -0.062 4.228 4.320 -0.050 0.000 0.192 105 K C 0.263 176.750 176.600 -0.188 0.000 1.029 105 K CA 0.514 56.617 56.287 -0.307 0.000 1.029 105 K CB -0.678 31.483 32.500 -0.565 0.000 0.814 105 K HN 0.455 nan 8.250 nan 0.000 0.503 106 N N 2.201 120.799 118.700 -0.169 0.000 2.699 106 N HA -0.235 4.475 4.740 -0.050 0.000 0.256 106 N C -0.953 174.511 175.510 -0.076 0.000 0.993 106 N CA 0.561 53.526 53.050 -0.141 0.000 0.759 106 N CB -1.023 37.456 38.487 -0.014 0.000 0.906 106 N HN 0.365 nan 8.380 nan 0.000 0.541 107 Q N 0.023 119.744 119.800 -0.132 0.000 2.331 107 Q HA 0.535 4.845 4.340 -0.050 0.000 0.267 107 Q C -0.879 175.170 176.000 0.083 0.000 1.006 107 Q CA -0.920 54.872 55.803 -0.019 0.000 0.818 107 Q CB 1.431 30.127 28.738 -0.071 0.000 1.276 107 Q HN 0.157 nan 8.270 nan 0.000 0.450 108 V N 3.354 123.381 119.914 0.189 0.000 2.567 108 V HA 0.108 4.198 4.120 -0.050 0.000 0.289 108 V C 0.340 176.547 176.094 0.188 0.000 1.049 108 V CA -0.686 61.778 62.300 0.274 0.000 0.969 108 V CB 1.197 33.166 31.823 0.243 0.000 0.995 108 V HN 0.766 nan 8.190 nan 0.000 0.471 109 H N 3.503 122.648 119.070 0.124 0.000 3.125 109 H HA 0.014 4.540 4.556 -0.049 0.000 0.310 109 H C 0.498 175.874 175.328 0.079 0.000 0.980 109 H CA 0.542 56.650 56.048 0.100 0.000 1.422 109 H CB 0.823 30.647 29.762 0.104 0.000 1.432 109 H HN 0.919 nan 8.280 nan 0.000 0.577 110 T N 2.177 116.864 114.554 0.221 0.000 2.898 110 T HA 0.042 4.362 4.350 -0.050 0.000 0.301 110 T C 1.575 176.459 174.700 0.306 0.000 1.049 110 T CA -0.732 61.491 62.100 0.206 0.000 1.095 110 T CB 0.955 69.892 68.868 0.114 0.000 0.976 110 T HN 0.489 nan 8.240 nan 0.000 0.539 111 L N 0.694 122.014 121.223 0.162 0.000 2.109 111 L HA 0.163 4.473 4.340 -0.050 0.000 0.207 111 L C 2.489 179.472 176.870 0.189 0.000 1.086 111 L CA 1.687 56.608 54.840 0.135 0.000 0.760 111 L CB -1.060 41.033 42.059 0.058 0.000 0.910 111 L HN 0.841 nan 8.230 nan 0.000 0.437 112 E N -0.240 120.049 120.200 0.149 0.000 2.204 112 E HA -0.172 4.148 4.350 -0.050 0.000 0.194 112 E C 1.719 178.416 176.600 0.163 0.000 0.989 112 E CA 0.972 57.452 56.400 0.132 0.000 0.824 112 E CB -0.181 29.572 29.700 0.088 0.000 0.756 112 E HN 0.512 nan 8.360 nan 0.000 0.477 113 D N -0.866 119.661 120.400 0.211 0.000 2.149 113 D HA -0.124 4.486 4.640 -0.050 0.000 0.201 113 D C 1.642 178.143 176.300 0.336 0.000 0.972 113 D CA 0.573 54.704 54.000 0.220 0.000 0.835 113 D CB -0.295 40.593 40.800 0.147 0.000 0.966 113 D HN 0.245 nan 8.370 nan 0.000 0.476 114 F N 1.520 121.633 119.950 0.272 0.000 2.186 114 F HA -0.188 4.308 4.527 -0.053 0.000 0.299 114 F C 2.506 178.341 175.800 0.057 0.000 1.090 114 F CA 1.204 59.270 58.000 0.109 0.000 1.307 114 F CB 0.058 39.005 39.000 -0.089 0.000 1.019 114 F HN -0.177 nan 8.300 nan 0.000 0.489 115 Q N 0.694 120.658 119.800 0.272 0.000 2.096 115 Q HA -0.231 4.079 4.340 -0.050 0.000 0.204 115 Q C 2.412 178.438 176.000 0.043 0.000 0.982 115 Q CA 1.959 57.846 55.803 0.141 0.000 0.850 115 Q CB -0.378 28.444 28.738 0.140 0.000 0.901 115 Q HN 0.405 nan 8.270 nan 0.000 0.422 116 R N -1.030 119.505 120.500 0.058 0.000 2.081 116 R HA -0.092 4.218 4.340 -0.050 0.000 0.235 116 R C 1.964 178.262 176.300 -0.004 0.000 1.131 116 R CA 1.462 57.580 56.100 0.031 0.000 0.960 116 R CB -0.120 30.209 30.300 0.048 0.000 0.856 116 R HN 0.232 nan 8.270 nan 0.000 0.436 117 V N 1.112 121.008 119.914 -0.030 0.000 2.548 117 V HA -0.202 3.888 4.120 -0.050 0.000 0.249 117 V C 2.226 178.239 176.094 -0.134 0.000 1.055 117 V CA 1.076 63.339 62.300 -0.062 0.000 1.065 117 V CB -0.274 31.514 31.823 -0.057 0.000 0.681 117 V HN 0.317 nan 8.190 nan 0.000 0.462 118 I N 0.695 121.130 120.570 -0.226 0.000 2.394 118 I HA -0.138 4.002 4.170 -0.050 0.000 0.251 118 I C 2.178 178.239 176.117 -0.094 0.000 1.136 118 I CA 1.353 62.528 61.300 -0.210 0.000 1.425 118 I CB -1.344 36.522 38.000 -0.225 0.000 1.079 118 I HN 0.369 nan 8.210 nan 0.000 0.425 119 N N 0.449 119.118 118.700 -0.052 0.000 2.250 119 N HA -0.062 4.648 4.740 -0.050 0.000 0.181 119 N C 2.033 177.540 175.510 -0.005 0.000 1.017 119 N CA 0.832 53.875 53.050 -0.012 0.000 0.866 119 N CB -0.137 38.354 38.487 0.005 0.000 0.985 119 N HN 0.125 nan 8.380 nan 0.000 0.429 120 V N 1.488 121.396 119.914 -0.009 0.000 2.283 120 V HA -0.112 3.978 4.120 -0.050 0.000 0.243 120 V C 1.714 177.805 176.094 -0.006 0.000 1.039 120 V CA 1.369 63.670 62.300 0.001 0.000 1.016 120 V CB -0.393 31.436 31.823 0.010 0.000 0.650 120 V HN 0.251 nan 8.190 nan 0.000 0.449 121 N N -0.329 118.354 118.700 -0.028 0.000 2.207 121 N HA -0.024 4.686 4.740 -0.050 0.000 0.182 121 N C 1.453 176.931 175.510 -0.052 0.000 1.020 121 N CA 1.075 54.096 53.050 -0.047 0.000 0.858 121 N CB -0.163 38.270 38.487 -0.089 0.000 0.991 121 N HN 0.365 nan 8.380 nan 0.000 0.427 122 L N 0.296 121.484 121.223 -0.060 0.000 2.262 122 L HA 0.326 4.636 4.340 -0.050 0.000 0.197 122 L C 1.699 178.581 176.870 0.020 0.000 1.073 122 L CA 0.925 55.740 54.840 -0.042 0.000 0.800 122 L CB -0.407 41.600 42.059 -0.087 0.000 0.987 122 L HN 0.001 nan 8.230 nan 0.000 0.470 123 I N -0.026 120.553 120.570 0.015 0.000 2.394 123 I HA -0.134 4.006 4.170 -0.050 0.000 0.251 123 I C 2.310 178.486 176.117 0.098 0.000 1.136 123 I CA 1.187 62.531 61.300 0.074 0.000 1.425 123 I CB -1.097 36.928 38.000 0.041 0.000 1.079 123 I HN 0.447 nan 8.210 nan 0.000 0.425 124 G N 0.423 109.254 108.800 0.051 0.000 2.408 124 G HA2 -0.197 3.733 3.960 -0.050 0.000 0.217 124 G HA3 -0.197 3.733 3.960 -0.050 0.000 0.217 124 G C 1.673 176.596 174.900 0.038 0.000 1.150 124 G CA 1.110 46.233 45.100 0.038 0.000 0.776 124 G HN 0.242 nan 8.290 nan 0.000 0.542 125 T N 0.475 115.056 114.554 0.046 0.000 2.777 125 T HA -0.078 4.242 4.350 -0.050 0.000 0.266 125 T C 1.907 176.655 174.700 0.080 0.000 1.040 125 T CA 0.964 63.092 62.100 0.046 0.000 1.141 125 T CB -0.256 68.633 68.868 0.035 0.000 0.868 125 T HN 0.220 nan 8.240 nan 0.000 0.444 126 F N 2.573 122.509 119.950 -0.023 0.000 2.186 126 F HA -0.045 4.452 4.527 -0.051 0.000 0.299 126 F C 2.128 177.920 175.800 -0.013 0.000 1.090 126 F CA 0.894 58.883 58.000 -0.018 0.000 1.307 126 F CB -0.481 38.508 39.000 -0.020 0.000 1.019 126 F HN 0.069 nan 8.300 nan 0.000 0.489 127 N N 0.305 119.013 118.700 0.013 0.000 2.069 127 N HA -0.190 4.520 4.740 -0.050 0.000 0.191 127 N C 1.761 177.181 175.510 -0.150 0.000 1.031 127 N CA 2.113 55.116 53.050 -0.079 0.000 0.852 127 N CB -0.523 37.969 38.487 0.009 0.000 1.018 127 N HN 0.192 nan 8.380 nan 0.000 0.423 128 V N 0.781 120.636 119.914 -0.098 0.000 2.358 128 V HA -0.155 3.935 4.120 -0.050 0.000 0.246 128 V C 2.286 178.298 176.094 -0.136 0.000 1.047 128 V CA 1.294 63.541 62.300 -0.089 0.000 1.035 128 V CB -0.444 31.354 31.823 -0.042 0.000 0.658 128 V HN 0.327 nan 8.190 nan 0.000 0.452 129 I N 0.724 121.183 120.570 -0.186 0.000 2.127 129 I HA -0.296 3.844 4.170 -0.050 0.000 0.241 129 I C 2.870 178.822 176.117 -0.276 0.000 1.075 129 I CA 2.274 63.453 61.300 -0.202 0.000 1.334 129 I CB -0.538 37.346 38.000 -0.194 0.000 1.040 129 I HN 0.387 nan 8.210 nan 0.000 0.405 130 R N 1.604 121.807 120.500 -0.494 0.000 2.096 130 R HA -0.141 4.169 4.340 -0.050 0.000 0.235 130 R C 2.040 178.201 176.300 -0.231 0.000 1.127 130 R CA 1.465 57.301 56.100 -0.440 0.000 0.968 130 R CB -0.744 29.173 30.300 -0.638 0.000 0.861 130 R HN 0.345 nan 8.270 nan 0.000 0.440 131 L N 0.852 121.958 121.223 -0.194 0.000 2.313 131 L HA 0.024 4.334 4.340 -0.050 0.000 0.214 131 L C 2.380 179.199 176.870 -0.084 0.000 1.119 131 L CA 0.130 54.903 54.840 -0.111 0.000 0.809 131 L CB 0.027 42.033 42.059 -0.089 0.000 0.933 131 L HN 0.086 nan 8.230 nan 0.000 0.449 132 V N -0.265 119.596 119.914 -0.088 0.000 2.878 132 V HA -0.034 4.056 4.120 -0.050 0.000 0.250 132 V C 2.555 178.617 176.094 -0.054 0.000 1.075 132 V CA 1.291 63.556 62.300 -0.057 0.000 1.096 132 V CB 0.340 32.133 31.823 -0.050 0.000 0.724 132 V HN 0.375 nan 8.190 nan 0.000 0.467 133 A N 0.403 123.179 122.820 -0.073 0.000 1.892 133 A HA -0.161 4.129 4.320 -0.050 0.000 0.218 133 A C 2.328 179.888 177.584 -0.041 0.000 1.188 133 A CA 2.205 54.208 52.037 -0.057 0.000 0.631 133 A CB -1.419 17.538 19.000 -0.072 0.000 0.822 133 A HN 0.620 nan 8.150 nan 0.000 0.447 134 G N -1.050 107.724 108.800 -0.044 0.000 2.422 134 G HA2 -0.024 3.906 3.960 -0.050 0.000 0.218 134 G HA3 -0.024 3.906 3.960 -0.050 0.000 0.218 134 G C 1.429 176.315 174.900 -0.023 0.000 1.140 134 G CA 1.172 46.253 45.100 -0.030 0.000 0.775 134 G HN 0.359 nan 8.290 nan 0.000 0.545 135 V N 0.889 120.789 119.914 -0.024 0.000 2.453 135 V HA -0.103 3.987 4.120 -0.050 0.000 0.247 135 V C 2.806 178.894 176.094 -0.009 0.000 1.048 135 V CA 1.681 63.972 62.300 -0.014 0.000 1.049 135 V CB -0.356 31.460 31.823 -0.012 0.000 0.672 135 V HN 0.352 nan 8.190 nan 0.000 0.457 136 M N 0.591 120.183 119.600 -0.013 0.000 2.296 136 M HA -0.029 4.421 4.480 -0.050 0.000 0.265 136 M C 2.112 178.407 176.300 -0.008 0.000 1.064 136 M CA 1.713 57.007 55.300 -0.009 0.000 1.109 136 M CB -0.630 31.961 32.600 -0.014 0.000 1.396 136 M HN 0.471 nan 8.290 nan 0.000 0.430 137 G N -0.427 108.366 108.800 -0.011 0.000 2.679 137 G HA2 -0.152 3.777 3.960 -0.050 0.000 0.212 137 G HA3 -0.152 3.777 3.960 -0.050 0.000 0.212 137 G C 1.319 176.215 174.900 -0.005 0.000 1.137 137 G CA 0.202 45.297 45.100 -0.009 0.000 0.787 137 G HN 0.478 nan 8.290 nan 0.000 0.534 138 Q N -0.035 119.763 119.800 -0.005 0.000 2.389 138 Q HA 0.063 4.373 4.340 -0.050 0.000 0.204 138 Q C 0.414 176.415 176.000 0.001 0.000 0.944 138 Q CA -0.184 55.618 55.803 -0.002 0.000 0.908 138 Q CB 0.190 28.927 28.738 -0.002 0.000 1.002 138 Q HN 0.296 nan 8.270 nan 0.000 0.493 139 N N 1.608 120.309 118.700 0.001 0.000 2.482 139 N HA 0.005 4.715 4.740 -0.050 0.000 0.260 139 N C -0.223 175.288 175.510 0.003 0.000 1.236 139 N CA 0.052 53.105 53.050 0.004 0.000 0.938 139 N CB 0.692 39.181 38.487 0.004 0.000 1.128 139 N HN 0.092 nan 8.380 nan 0.000 0.448 140 E N 1.537 121.740 120.200 0.004 0.000 2.383 140 E HA 0.199 4.519 4.350 -0.050 0.000 0.264 140 E C -2.256 174.347 176.600 0.004 0.000 1.050 140 E CA -1.312 55.090 56.400 0.004 0.000 0.896 140 E CB 0.266 29.969 29.700 0.005 0.000 0.982 140 E HN 0.300 nan 8.360 nan 0.000 0.424 141 P HA 0.060 nan 4.420 nan 0.000 0.268 141 P C -0.782 176.521 177.300 0.005 0.000 1.205 141 P CA -0.239 62.864 63.100 0.005 0.000 0.771 141 P CB 0.504 32.207 31.700 0.006 0.000 0.858 142 D N 1.349 121.753 120.400 0.006 0.000 2.398 142 D HA 0.063 4.673 4.640 -0.050 0.000 0.264 142 D C 1.680 177.984 176.300 0.007 0.000 1.263 142 D CA 0.131 54.135 54.000 0.006 0.000 1.037 142 D CB -0.705 40.098 40.800 0.005 0.000 1.101 142 D HN 0.328 nan 8.370 nan 0.000 0.551 143 Q N -0.798 119.007 119.800 0.007 0.000 2.181 143 Q HA 0.014 4.324 4.340 -0.050 0.000 0.205 143 Q C 2.073 178.079 176.000 0.011 0.000 0.980 143 Q CA 2.106 57.913 55.803 0.007 0.000 0.862 143 Q CB -1.358 nan 28.738 nan 0.000 0.905 143 Q HN 0.760 nan 8.270 nan 0.000 0.429 144 G N -2.122 106.686 108.800 0.014 0.000 3.284 144 G HA2 0.422 4.352 3.960 -0.050 0.000 0.236 144 G HA3 0.422 4.352 3.960 -0.050 0.000 0.236 144 G C 1.184 176.098 174.900 0.024 0.000 1.158 144 G CA 0.573 45.687 45.100 0.022 0.000 0.774 144 G HN 1.588 nan 8.290 nan 0.000 0.545 145 G N -0.803 108.007 108.800 0.017 0.000 2.175 145 G HA2 -0.268 3.662 3.960 -0.050 0.000 0.244 145 G HA3 -0.268 3.662 3.960 -0.050 0.000 0.244 145 G C 0.306 175.213 174.900 0.013 0.000 0.982 145 G CA 0.310 45.419 45.100 0.016 0.000 0.641 145 G HN 0.735 nan 8.290 nan 0.000 0.527 146 Q N -0.020 119.788 119.800 0.013 0.000 2.293 146 Q HA 0.647 4.957 4.340 -0.050 0.000 0.251 146 Q C 1.330 177.332 176.000 0.004 0.000 0.930 146 Q CA -0.548 55.260 55.803 0.008 0.000 0.893 146 Q CB 0.463 29.207 28.738 0.010 0.000 1.215 146 Q HN 0.457 nan 8.270 nan 0.000 0.425 147 R N 1.772 122.272 120.500 0.000 0.000 2.394 147 R HA 0.328 4.638 4.340 -0.050 0.000 0.220 147 R C 0.055 176.352 176.300 -0.005 0.000 0.887 147 R CA 0.320 56.419 56.100 -0.002 0.000 1.034 147 R CB 1.431 31.729 30.300 -0.003 0.000 1.179 147 R HN 0.744 nan 8.270 nan 0.000 0.561 148 G N -0.090 108.706 108.800 -0.007 0.000 2.349 148 G HA2 0.388 4.318 3.960 -0.050 0.000 0.294 148 G HA3 0.388 4.318 3.960 -0.050 0.000 0.294 148 G C -1.864 173.027 174.900 -0.014 0.000 1.380 148 G CA -0.541 44.553 45.100 -0.011 0.000 0.811 148 G HN -0.097 nan 8.290 nan 0.000 0.519 149 V N 0.292 120.196 119.914 -0.017 0.000 2.760 149 V HA 0.629 4.719 4.120 -0.050 0.000 0.309 149 V C -0.555 175.527 176.094 -0.020 0.000 1.077 149 V CA -0.585 61.703 62.300 -0.020 0.000 0.910 149 V CB 1.890 33.699 31.823 -0.023 0.000 1.008 149 V HN 0.696 nan 8.190 nan 0.000 0.424 150 I N 4.930 125.488 120.570 -0.020 0.000 2.436 150 I HA 0.554 4.694 4.170 -0.050 0.000 0.289 150 I C -0.919 175.190 176.117 -0.014 0.000 1.010 150 I CA -0.431 60.859 61.300 -0.017 0.000 1.098 150 I CB 1.956 39.945 38.000 -0.018 0.000 1.266 150 I HN 0.409 nan 8.210 nan 0.000 0.434 151 I N 6.339 126.904 120.570 -0.008 0.000 2.436 151 I HA 0.355 4.495 4.170 -0.050 0.000 0.289 151 I C -0.627 175.500 176.117 0.017 0.000 1.010 151 I CA -0.623 60.672 61.300 -0.007 0.000 1.098 151 I CB 1.545 39.528 38.000 -0.027 0.000 1.266 151 I HN 0.537 nan 8.210 nan 0.000 0.434 152 N N 3.688 122.402 118.700 0.022 0.000 2.443 152 N HA 0.495 5.205 4.740 -0.050 0.000 0.293 152 N C -0.848 174.696 175.510 0.057 0.000 1.159 152 N CA -0.560 52.511 53.050 0.034 0.000 0.904 152 N CB 2.089 40.589 38.487 0.021 0.000 1.214 152 N HN 0.388 nan 8.380 nan 0.000 0.513 153 T N 0.513 115.100 114.554 0.054 0.000 2.772 153 T HA 0.582 4.902 4.350 -0.050 0.000 0.288 153 T C 0.541 175.238 174.700 -0.006 0.000 0.994 153 T CA -0.548 61.592 62.100 0.067 0.000 0.951 153 T CB 1.452 70.345 68.868 0.041 0.000 0.933 153 T HN 0.593 nan 8.240 nan 0.000 0.447 154 A N 3.010 125.824 122.820 -0.010 0.000 3.748 154 A HA 0.941 5.231 4.320 -0.050 0.000 0.180 154 A C 0.577 178.117 177.584 -0.073 0.000 1.758 154 A CA -0.317 51.668 52.037 -0.087 0.000 1.736 154 A CB 0.092 19.032 19.000 -0.099 0.000 1.559 154 A HN 0.866 nan 8.150 nan 0.000 0.575 155 S N -3.302 112.361 115.700 -0.061 0.000 2.622 155 S HA 0.272 4.712 4.470 -0.050 0.000 0.275 155 S C 0.305 174.942 174.600 0.062 0.000 1.112 155 S CA 0.123 58.343 58.200 0.033 0.000 0.837 155 S CB 0.693 63.918 63.200 0.042 0.000 1.082 155 S HN 1.864 nan 8.310 nan 0.000 0.456 156 V N 1.919 121.941 119.914 0.179 0.000 3.078 156 V HA 0.221 4.311 4.120 -0.050 0.000 0.265 156 V C 2.309 178.498 176.094 0.159 0.000 1.122 156 V CA 2.026 64.482 62.300 0.260 0.000 1.141 156 V CB -1.523 30.451 31.823 0.253 0.000 0.735 156 V HN 1.164 nan 8.190 nan 0.000 0.498 157 A N 0.869 123.756 122.820 0.112 0.000 2.076 157 A HA 0.067 4.357 4.320 -0.050 0.000 0.220 157 A C 2.427 179.965 177.584 -0.076 0.000 1.160 157 A CA 1.852 53.945 52.037 0.094 0.000 0.653 157 A CB -0.864 18.295 19.000 0.265 0.000 0.801 157 A HN 1.061 nan 8.150 nan 0.000 0.455 158 A N -1.780 120.860 122.820 -0.300 0.000 2.178 158 A HA 0.137 4.427 4.320 -0.050 0.000 0.218 158 A C 1.549 178.744 177.584 -0.648 0.000 1.157 158 A CA 1.481 53.169 52.037 -0.582 0.000 0.689 158 A CB -0.523 17.885 19.000 -0.987 0.000 0.787 158 A HN 0.538 nan 8.150 nan 0.000 0.465 159 F N -1.672 118.296 119.950 0.030 0.000 2.640 159 F HA 0.263 4.796 4.527 0.011 0.000 0.285 159 F C 0.649 176.472 175.800 0.038 0.000 1.031 159 F CA 0.114 58.133 58.000 0.031 0.000 1.240 159 F CB 0.281 39.300 39.000 0.032 0.000 1.011 159 F HN 0.065 nan 8.300 nan 0.000 0.656 160 E N 0.489 120.813 120.200 0.207 0.000 3.846 160 E HA 0.328 4.648 4.350 -0.050 0.000 0.216 160 E C 0.353 177.016 176.600 0.106 0.000 1.092 160 E CA -0.328 56.157 56.400 0.142 0.000 1.370 160 E CB 0.601 30.383 29.700 0.138 0.000 1.227 160 E HN 0.179 nan 8.360 nan 0.000 0.442 161 G N 1.078 109.929 108.800 0.085 0.000 2.321 161 G HA2 -0.039 3.891 3.960 -0.050 0.000 0.237 161 G HA3 -0.039 3.891 3.960 -0.050 0.000 0.237 161 G C 0.082 175.029 174.900 0.079 0.000 1.282 161 G CA -0.143 45.011 45.100 0.089 0.000 0.886 161 G HN 0.176 nan 8.290 nan 0.000 0.528 162 Q N -0.069 119.778 119.800 0.078 0.000 2.189 162 Q HA 0.318 4.628 4.340 -0.050 0.000 0.193 162 Q C 0.229 176.258 176.000 0.048 0.000 1.034 162 Q CA -0.956 54.879 55.803 0.054 0.000 1.062 162 Q CB 1.211 29.974 28.738 0.041 0.000 1.118 162 Q HN 0.332 nan 8.270 nan 0.000 0.569 163 V N 0.953 120.884 119.914 0.028 0.000 2.557 163 V HA 0.086 4.176 4.120 -0.050 0.000 0.301 163 V C 1.205 177.314 176.094 0.024 0.000 1.026 163 V CA 1.969 64.280 62.300 0.018 0.000 1.137 163 V CB -0.047 31.769 31.823 -0.012 0.000 0.917 163 V HN 1.107 nan 8.190 nan 0.000 0.484 164 G N 3.816 112.644 108.800 0.047 0.000 2.213 164 G HA2 -0.237 3.693 3.960 -0.050 0.000 0.236 164 G HA3 -0.237 3.693 3.960 -0.050 0.000 0.236 164 G C 0.489 175.453 174.900 0.107 0.000 0.991 164 G CA 0.316 45.456 45.100 0.066 0.000 0.629 164 G HN 0.658 nan 8.290 nan 0.000 0.517 165 Q N 0.110 119.977 119.800 0.111 0.000 2.201 165 Q HA 0.610 4.920 4.340 -0.050 0.000 0.217 165 Q C 2.338 178.443 176.000 0.175 0.000 0.860 165 Q CA 0.389 56.283 55.803 0.151 0.000 0.984 165 Q CB 0.653 29.481 28.738 0.149 0.000 1.095 165 Q HN 0.629 nan 8.270 nan 0.000 0.477 166 A N 1.284 124.214 122.820 0.182 0.000 1.873 166 A HA -0.219 4.071 4.320 -0.050 0.000 0.218 166 A C 2.251 179.956 177.584 0.201 0.000 1.193 166 A CA 2.002 54.149 52.037 0.185 0.000 0.629 166 A CB -0.539 18.565 19.000 0.174 0.000 0.826 166 A HN 0.455 nan 8.150 nan 0.000 0.447 167 A N -2.115 120.828 122.820 0.205 0.000 1.930 167 A HA -0.044 4.246 4.320 -0.050 0.000 0.217 167 A C 2.148 179.649 177.584 -0.139 0.000 1.175 167 A CA 1.615 53.576 52.037 -0.128 0.000 0.627 167 A CB -0.740 18.259 19.000 -0.002 0.000 0.815 167 A HN 0.675 nan 8.150 nan 0.000 0.443 168 Y N 1.063 121.315 120.300 -0.080 0.000 2.145 168 Y HA -0.164 4.357 4.550 -0.048 0.000 0.286 168 Y C 2.800 178.649 175.900 -0.085 0.000 1.145 168 Y CA 1.629 59.683 58.100 -0.076 0.000 1.148 168 Y CB -0.421 38.024 38.460 -0.025 0.000 0.981 168 Y HN 0.301 nan 8.280 nan 0.000 0.507 169 S N -0.052 115.660 115.700 0.020 0.000 2.368 169 S HA -0.157 4.283 4.470 -0.050 0.000 0.224 169 S C 2.266 176.778 174.600 -0.147 0.000 1.029 169 S CA 0.947 59.096 58.200 -0.085 0.000 0.988 169 S CB -0.738 62.472 63.200 0.017 0.000 0.838 169 S HN 0.610 nan 8.310 nan 0.000 0.462 170 A N 1.806 124.567 122.820 -0.098 0.000 1.877 170 A HA -0.130 4.160 4.320 -0.050 0.000 0.216 170 A C 2.376 179.847 177.584 -0.189 0.000 1.186 170 A CA 2.142 54.127 52.037 -0.087 0.000 0.620 170 A CB -1.109 17.886 19.000 -0.008 0.000 0.822 170 A HN 0.633 nan 8.150 nan 0.000 0.443 171 S N -0.465 115.070 115.700 -0.275 0.000 2.382 171 S HA -0.170 4.270 4.470 -0.050 0.000 0.228 171 S C 1.843 176.281 174.600 -0.269 0.000 1.027 171 S CA 1.507 59.546 58.200 -0.269 0.000 0.991 171 S CB -0.234 62.801 63.200 -0.275 0.000 0.823 171 S HN 0.418 nan 8.310 nan 0.000 0.469 172 K N 1.325 121.510 120.400 -0.359 0.000 2.167 172 K HA 0.198 4.488 4.320 -0.050 0.000 0.203 172 K C 2.365 178.796 176.600 -0.282 0.000 1.052 172 K CA 1.140 57.214 56.287 -0.354 0.000 0.956 172 K CB -1.336 30.867 32.500 -0.495 0.000 0.735 172 K HN 0.529 nan 8.250 nan 0.000 0.451 173 G N 0.662 109.302 108.800 -0.266 0.000 2.422 173 G HA2 -0.159 3.771 3.960 -0.050 0.000 0.218 173 G HA3 -0.159 3.771 3.960 -0.050 0.000 0.218 173 G C 1.630 176.440 174.900 -0.151 0.000 1.140 173 G CA 0.917 45.877 45.100 -0.233 0.000 0.775 173 G HN 0.402 nan 8.290 nan 0.000 0.545 174 G N 1.050 109.767 108.800 -0.138 0.000 2.408 174 G HA2 -0.124 3.806 3.960 -0.050 0.000 0.217 174 G HA3 -0.124 3.806 3.960 -0.050 0.000 0.217 174 G C 1.727 176.574 174.900 -0.088 0.000 1.150 174 G CA 0.692 45.730 45.100 -0.103 0.000 0.776 174 G HN 0.440 nan 8.290 nan 0.000 0.542 175 I N 0.333 120.841 120.570 -0.103 0.000 2.252 175 I HA -0.143 3.997 4.170 -0.050 0.000 0.245 175 I C 2.757 178.846 176.117 -0.048 0.000 1.102 175 I CA 0.427 61.689 61.300 -0.064 0.000 1.385 175 I CB -0.221 37.735 38.000 -0.073 0.000 1.064 175 I HN 0.014 nan 8.210 nan 0.000 0.414 176 V N 1.040 120.905 119.914 -0.081 0.000 2.287 176 V HA -0.247 3.843 4.120 -0.050 0.000 0.248 176 V C 2.602 178.692 176.094 -0.008 0.000 1.053 176 V CA 2.271 64.550 62.300 -0.034 0.000 1.027 176 V CB -1.465 30.309 31.823 -0.080 0.000 0.646 176 V HN 0.589 nan 8.190 nan 0.000 0.447 177 G N 0.457 109.238 108.800 -0.031 0.000 2.442 177 G HA2 -0.307 3.623 3.960 -0.050 0.000 0.219 177 G HA3 -0.307 3.623 3.960 -0.050 0.000 0.219 177 G C 1.514 176.406 174.900 -0.014 0.000 1.141 177 G CA 1.254 46.344 45.100 -0.017 0.000 0.763 177 G HN 0.651 nan 8.290 nan 0.000 0.554 178 M N -0.475 119.114 119.600 -0.019 0.000 2.556 178 M HA 0.266 4.716 4.480 -0.050 0.000 0.245 178 M C 1.921 178.235 176.300 0.022 0.000 1.128 178 M CA 1.139 56.436 55.300 -0.004 0.000 1.069 178 M CB -0.293 32.297 32.600 -0.016 0.000 1.469 178 M HN -0.084 nan 8.290 nan 0.000 0.494 179 T N 2.129 116.695 114.554 0.019 0.000 2.708 179 T HA -0.094 4.226 4.350 -0.050 0.000 0.266 179 T C 1.688 176.399 174.700 0.018 0.000 1.037 179 T CA 1.653 63.768 62.100 0.024 0.000 1.146 179 T CB -0.220 68.662 68.868 0.023 0.000 0.865 179 T HN 0.385 nan 8.240 nan 0.000 0.435 180 L N 2.414 123.645 121.223 0.013 0.000 1.976 180 L HA 0.006 4.316 4.340 -0.050 0.000 0.209 180 L C -0.808 176.066 176.870 0.007 0.000 1.071 180 L CA 1.959 56.802 54.840 0.004 0.000 0.746 180 L CB -1.324 40.737 42.059 0.003 0.000 0.890 180 L HN 0.122 nan 8.230 nan 0.000 0.432 181 P HA -0.182 nan 4.420 nan 0.000 0.216 181 P C 2.119 179.438 177.300 0.030 0.000 1.150 181 P CA 1.838 64.947 63.100 0.015 0.000 0.837 181 P CB -0.084 31.622 31.700 0.011 0.000 0.786 182 I N -0.102 120.497 120.570 0.048 0.000 2.202 182 I HA -0.211 3.929 4.170 -0.050 0.000 0.242 182 I C 2.586 178.720 176.117 0.029 0.000 1.091 182 I CA 1.365 62.702 61.300 0.061 0.000 1.368 182 I CB -0.952 37.104 38.000 0.093 0.000 1.058 182 I HN -0.102 nan 8.210 nan 0.000 0.410 183 A N 1.098 123.925 122.820 0.012 0.000 1.917 183 A HA -0.259 4.031 4.320 -0.050 0.000 0.219 183 A C 2.389 179.967 177.584 -0.009 0.000 1.182 183 A CA 1.848 53.881 52.037 -0.007 0.000 0.633 183 A CB -0.661 18.327 19.000 -0.020 0.000 0.819 183 A HN 0.350 nan 8.150 nan 0.000 0.448 184 R N -0.697 119.800 120.500 -0.004 0.000 2.081 184 R HA -0.108 4.202 4.340 -0.050 0.000 0.235 184 R C 1.690 177.992 176.300 0.003 0.000 1.131 184 R CA 1.397 57.494 56.100 -0.004 0.000 0.960 184 R CB -0.394 29.905 30.300 -0.002 0.000 0.856 184 R HN 0.451 nan 8.270 nan 0.000 0.436 185 D N 0.530 120.938 120.400 0.014 0.000 2.144 185 D HA -0.101 4.508 4.640 -0.050 0.000 0.199 185 D C 1.609 177.916 176.300 0.011 0.000 0.984 185 D CA 1.124 55.136 54.000 0.019 0.000 0.834 185 D CB 0.103 40.925 40.800 0.038 0.000 0.955 185 D HN 0.196 nan 8.370 nan 0.000 0.465 186 L N -0.120 121.107 121.223 0.006 0.000 2.607 186 L HA 0.269 4.579 4.340 -0.050 0.000 0.228 186 L C 2.188 179.055 176.870 -0.006 0.000 1.123 186 L CA -0.029 54.810 54.840 -0.002 0.000 0.890 186 L CB -0.052 42.004 42.059 -0.006 0.000 1.103 186 L HN -0.089 nan 8.230 nan 0.000 0.468 187 A N 1.733 124.548 122.820 -0.007 0.000 1.873 187 A HA -0.146 4.144 4.320 -0.050 0.000 0.218 187 A C 0.068 177.649 177.584 -0.004 0.000 1.193 187 A CA 1.716 53.746 52.037 -0.010 0.000 0.629 187 A CB -1.819 17.173 19.000 -0.014 0.000 0.826 187 A HN 0.288 nan 8.150 nan 0.000 0.447 188 P HA -0.166 nan 4.420 nan 0.000 0.218 188 P C 1.245 178.546 177.300 0.001 0.000 1.146 188 P CA 1.468 64.569 63.100 0.001 0.000 0.820 188 P CB -0.259 31.442 31.700 0.002 0.000 0.778 189 I N -6.254 114.316 120.570 -0.001 0.000 3.956 189 I HA 0.414 4.554 4.170 -0.050 0.000 0.333 189 I C 0.820 176.936 176.117 -0.002 0.000 1.302 189 I CA 0.433 61.732 61.300 -0.002 0.000 1.122 189 I CB -0.656 37.341 38.000 -0.004 0.000 1.013 189 I HN 0.018 nan 8.210 nan 0.000 0.405 190 G N 3.197 111.996 108.800 -0.003 0.000 2.291 190 G HA2 -0.207 3.722 3.960 -0.050 0.000 0.271 190 G HA3 -0.207 3.722 3.960 -0.050 0.000 0.271 190 G C -0.365 174.532 174.900 -0.006 0.000 1.099 190 G CA -0.096 45.003 45.100 -0.002 0.000 0.919 190 G HN 0.487 nan 8.290 nan 0.000 0.496 191 I N 0.505 121.068 120.570 -0.011 0.000 2.411 191 I HA 0.358 4.498 4.170 -0.050 0.000 0.284 191 I C 0.959 177.065 176.117 -0.019 0.000 1.012 191 I CA -0.905 60.386 61.300 -0.014 0.000 1.119 191 I CB 1.161 39.152 38.000 -0.016 0.000 1.261 191 I HN 0.111 nan 8.210 nan 0.000 0.448 192 R N 4.107 124.594 120.500 -0.021 0.000 2.679 192 R HA 0.552 4.862 4.340 -0.050 0.000 0.269 192 R C -0.878 175.407 176.300 -0.025 0.000 1.076 192 R CA -0.361 55.721 56.100 -0.030 0.000 1.160 192 R CB 1.201 31.482 30.300 -0.032 0.000 1.054 192 R HN 0.323 nan 8.270 nan 0.000 0.507 193 V N 2.556 122.455 119.914 -0.026 0.000 2.524 193 V HA 0.353 4.443 4.120 -0.050 0.000 0.297 193 V C -0.656 175.428 176.094 -0.017 0.000 1.035 193 V CA -0.692 61.599 62.300 -0.015 0.000 0.867 193 V CB 1.862 33.683 31.823 -0.004 0.000 1.004 193 V HN 0.426 nan 8.190 nan 0.000 0.426 194 V N 3.175 123.080 119.914 -0.015 0.000 2.925 194 V HA 0.671 4.761 4.120 -0.050 0.000 0.311 194 V C -0.161 175.931 176.094 -0.003 0.000 1.104 194 V CA -0.358 61.933 62.300 -0.013 0.000 0.954 194 V CB 2.883 34.689 31.823 -0.027 0.000 1.022 194 V HN 0.866 nan 8.190 nan 0.000 0.427 195 T N 4.570 119.131 114.554 0.011 0.000 2.841 195 T HA 0.688 5.008 4.350 -0.050 0.000 0.283 195 T C -0.582 174.140 174.700 0.037 0.000 1.000 195 T CA -0.218 61.898 62.100 0.026 0.000 0.977 195 T CB 1.337 70.226 68.868 0.035 0.000 0.979 195 T HN 0.383 nan 8.240 nan 0.000 0.446 196 I N 2.208 122.806 120.570 0.046 0.000 2.441 196 I HA 0.602 4.742 4.170 -0.050 0.000 0.295 196 I C 0.047 176.234 176.117 0.117 0.000 0.994 196 I CA -0.980 60.358 61.300 0.064 0.000 1.144 196 I CB 1.589 39.590 38.000 0.002 0.000 1.314 196 I HN 0.671 nan 8.210 nan 0.000 0.445 197 A N 8.261 131.167 122.820 0.144 0.000 2.394 197 A HA 0.678 4.968 4.320 -0.050 0.000 0.333 197 A C -2.652 175.048 177.584 0.192 0.000 1.397 197 A CA -1.525 50.613 52.037 0.167 0.000 0.884 197 A CB -0.038 19.118 19.000 0.261 0.000 1.147 197 A HN 0.308 nan 8.150 nan 0.000 0.505 198 P HA 0.345 nan 4.420 nan 0.000 0.277 198 P C 0.922 178.400 177.300 0.296 0.000 1.240 198 P CA 0.009 63.246 63.100 0.227 0.000 0.798 198 P CB 1.600 33.272 31.700 -0.046 0.000 0.979 199 G N 1.944 110.984 108.800 0.400 0.000 2.672 199 G HA2 0.245 4.175 3.960 -0.050 0.000 0.200 199 G HA3 0.245 4.175 3.960 -0.050 0.000 0.200 199 G C -0.588 174.486 174.900 0.291 0.000 1.819 199 G CA -0.153 45.111 45.100 0.273 0.000 0.902 199 G HN 0.383 nan 8.290 nan 0.000 0.512 200 L N 0.448 121.797 121.223 0.211 0.000 2.325 200 L HA 0.568 4.878 4.340 -0.050 0.000 0.281 200 L C -1.407 175.525 176.870 0.103 0.000 1.004 200 L CA -0.526 54.413 54.840 0.165 0.000 0.823 200 L CB 2.005 44.096 42.059 0.053 0.000 1.236 200 L HN 0.137 nan 8.230 nan 0.000 0.415 201 F N 0.898 120.853 119.950 0.009 0.000 2.577 201 F HA 0.559 5.054 4.527 -0.054 0.000 0.318 201 F C 0.515 176.307 175.800 -0.014 0.000 1.065 201 F CA -0.849 57.150 58.000 -0.001 0.000 0.929 201 F CB 2.006 41.001 39.000 -0.008 0.000 1.237 201 F HN 0.395 nan 8.300 nan 0.000 0.468 202 A N 1.965 124.861 122.820 0.127 0.000 2.981 202 A HA 0.485 4.775 4.320 -0.050 0.000 0.280 202 A C 0.167 177.799 177.584 0.080 0.000 1.743 202 A CA 0.196 52.272 52.037 0.064 0.000 1.430 202 A CB -1.377 17.633 19.000 0.018 0.000 1.085 202 A HN 0.718 nan 8.150 nan 0.000 0.597 203 T N -2.110 112.487 114.554 0.071 0.000 2.883 203 T HA 0.654 4.974 4.350 -0.050 0.000 0.284 203 T C -2.374 172.335 174.700 0.014 0.000 1.041 203 T CA -1.590 60.532 62.100 0.035 0.000 1.007 203 T CB 1.392 70.268 68.868 0.014 0.000 1.220 203 T HN 0.028 nan 8.240 nan 0.000 0.552 204 P HA 0.144 nan 4.420 nan 0.000 0.233 204 P C 1.468 178.762 177.300 -0.011 0.000 1.167 204 P CA -0.096 63.000 63.100 -0.007 0.000 0.770 204 P CB -0.021 31.671 31.700 -0.013 0.000 0.837 205 L N -0.451 120.765 121.223 -0.013 0.000 2.131 205 L HA -0.128 4.182 4.340 -0.050 0.000 0.210 205 L C 1.918 178.772 176.870 -0.027 0.000 1.092 205 L CA 1.580 56.406 54.840 -0.024 0.000 0.759 205 L CB -1.256 40.788 42.059 -0.026 0.000 0.903 205 L HN -0.101 nan 8.230 nan 0.000 0.435 206 L N -0.224 120.992 121.223 -0.012 0.000 2.211 206 L HA -0.292 4.018 4.340 -0.050 0.000 0.216 206 L C 2.070 178.932 176.870 -0.015 0.000 1.092 206 L CA 1.864 56.699 54.840 -0.009 0.000 0.767 206 L CB -1.246 40.818 42.059 0.008 0.000 0.894 206 L HN 0.602 nan 8.230 nan 0.000 0.437 207 T N -4.352 110.193 114.554 -0.015 0.000 3.427 207 T HA -0.069 4.251 4.350 -0.050 0.000 0.256 207 T C 1.428 176.114 174.700 -0.024 0.000 1.172 207 T CA 0.914 63.005 62.100 -0.014 0.000 1.018 207 T CB -0.589 68.272 68.868 -0.012 0.000 0.981 207 T HN 0.531 nan 8.240 nan 0.000 0.555 208 T N -1.653 112.878 114.554 -0.039 0.000 3.031 208 T HA 0.436 4.756 4.350 -0.050 0.000 0.254 208 T C 1.197 175.868 174.700 -0.049 0.000 1.060 208 T CA 0.404 62.470 62.100 -0.057 0.000 1.135 208 T CB -0.760 68.044 68.868 -0.105 0.000 0.896 208 T HN 0.601 nan 8.240 nan 0.000 0.472 209 L N 2.096 123.297 121.223 -0.037 0.000 2.473 209 L HA 0.551 4.861 4.340 -0.050 0.000 0.268 209 L C -0.136 176.730 176.870 -0.007 0.000 1.215 209 L CA -1.313 53.515 54.840 -0.020 0.000 0.823 209 L CB -1.390 40.668 42.059 -0.002 0.000 1.099 209 L HN 0.067 nan 8.230 nan 0.000 0.483 210 P HA -0.047 nan 4.420 nan 0.000 0.205 210 P C 0.808 178.116 177.300 0.013 0.000 1.046 210 P CA 2.908 66.004 63.100 -0.005 0.000 0.968 210 P CB 0.145 31.832 31.700 -0.023 0.000 0.753 211 D N -5.858 114.564 120.400 0.037 0.000 2.082 211 D HA -0.009 4.601 4.640 -0.050 0.000 0.804 211 D C 1.378 177.770 176.300 0.152 0.000 0.317 211 D CA 0.640 54.682 54.000 0.070 0.000 1.296 211 D CB -1.373 39.456 40.800 0.049 0.000 1.150 211 D HN 0.385 nan 8.370 nan 0.000 0.349 212 K N 0.324 120.783 120.400 0.098 0.000 2.569 212 K HA 0.768 5.058 4.320 -0.050 0.000 0.193 212 K C 2.014 178.474 176.600 -0.235 0.000 1.026 212 K CA 1.760 58.082 56.287 0.059 0.000 1.093 212 K CB -0.778 31.684 32.500 -0.063 0.000 0.849 212 K HN 1.789 nan 8.250 nan 0.000 0.509 213 V N -0.765 119.144 119.914 -0.007 0.000 2.950 213 V HA 0.198 4.288 4.120 -0.050 0.000 0.231 213 V C 2.272 178.515 176.094 0.248 0.000 1.205 213 V CA 0.761 63.055 62.300 -0.011 0.000 1.239 213 V CB -0.232 31.582 31.823 -0.015 0.000 1.050 213 V HN 0.303 nan 8.190 nan 0.000 0.498 214 R N 0.866 121.479 120.500 0.189 0.000 2.112 214 R HA -0.214 4.096 4.340 -0.050 0.000 0.242 214 R C 2.200 178.599 176.300 0.166 0.000 1.137 214 R CA 2.191 58.379 56.100 0.147 0.000 0.944 214 R CB -0.324 30.027 30.300 0.084 0.000 0.857 214 R HN 0.781 nan 8.270 nan 0.000 0.435 215 N N -0.105 118.708 118.700 0.189 0.000 2.272 215 N HA -0.185 4.524 4.740 -0.050 0.000 0.185 215 N C 1.531 176.878 175.510 -0.272 0.000 1.014 215 N CA 1.387 54.373 53.050 -0.106 0.000 0.870 215 N CB -0.304 38.038 38.487 -0.243 0.000 0.975 215 N HN 0.244 nan 8.380 nan 0.000 0.433 216 F N 0.854 120.799 119.950 -0.009 0.000 2.473 216 F HA 0.192 4.688 4.527 -0.051 0.000 0.294 216 F C 2.755 178.550 175.800 -0.008 0.000 1.103 216 F CA 0.029 58.025 58.000 -0.007 0.000 1.442 216 F CB -1.278 37.720 39.000 -0.003 0.000 1.097 216 F HN -0.101 nan 8.300 nan 0.000 0.547 217 L N 0.785 122.106 121.223 0.163 0.000 2.058 217 L HA -0.284 4.026 4.340 -0.050 0.000 0.226 217 L C 2.774 179.667 176.870 0.039 0.000 1.089 217 L CA 3.055 57.946 54.840 0.085 0.000 0.799 217 L CB -1.962 40.132 42.059 0.057 0.000 0.900 217 L HN 0.330 nan 8.230 nan 0.000 0.442 218 A N 0.217 123.040 122.820 0.006 0.000 1.869 218 A HA -0.282 4.008 4.320 -0.050 0.000 0.218 218 A C 2.839 180.422 177.584 -0.002 0.000 1.203 218 A CA 3.549 55.573 52.037 -0.022 0.000 0.638 218 A CB -1.347 17.626 19.000 -0.044 0.000 0.831 218 A HN 1.647 nan 8.150 nan 0.000 0.450 219 S N -0.507 115.202 115.700 0.016 0.000 2.392 219 S HA -0.304 4.136 4.470 -0.050 0.000 0.232 219 S C 1.786 176.410 174.600 0.040 0.000 1.041 219 S CA 1.664 59.884 58.200 0.032 0.000 1.026 219 S CB -0.637 62.594 63.200 0.052 0.000 0.845 219 S HN 0.645 nan 8.310 nan 0.000 0.465 220 Q N 0.799 120.627 119.800 0.047 0.000 2.297 220 Q HA 0.151 4.461 4.340 -0.050 0.000 0.204 220 Q C 0.460 176.481 176.000 0.035 0.000 0.962 220 Q CA 0.442 56.273 55.803 0.045 0.000 0.879 220 Q CB -0.461 28.307 28.738 0.051 0.000 0.947 220 Q HN 0.507 nan 8.270 nan 0.000 0.462 221 V N 3.646 123.571 119.914 0.019 0.000 2.397 221 V HA 0.001 4.091 4.120 -0.050 0.000 0.262 221 V C -1.459 174.649 176.094 0.024 0.000 1.047 221 V CA -0.755 61.548 62.300 0.005 0.000 1.003 221 V CB 0.491 32.290 31.823 -0.041 0.000 1.037 221 V HN 0.068 nan 8.190 nan 0.000 0.480 222 P HA -0.153 nan 4.420 nan 0.000 0.213 222 P C -0.101 177.305 177.300 0.177 0.000 1.176 222 P CA 1.537 64.695 63.100 0.097 0.000 0.919 222 P CB 0.192 31.947 31.700 0.093 0.000 0.791 223 F N -2.559 117.386 119.950 -0.008 0.000 2.652 223 F HA 0.389 4.885 4.527 -0.052 0.000 0.320 223 F C -2.919 172.870 175.800 -0.018 0.000 1.115 223 F CA -2.630 55.362 58.000 -0.014 0.000 1.053 223 F CB 0.654 39.648 39.000 -0.009 0.000 1.297 223 F HN -0.233 nan 8.300 nan 0.000 0.471 224 P HA 0.134 nan 4.420 nan 0.000 0.268 224 P C -0.556 176.505 177.300 -0.399 0.000 1.205 224 P CA -0.005 62.393 63.100 -1.170 0.000 0.771 224 P CB 1.124 32.323 31.700 -0.835 0.000 0.858 225 S N 2.652 118.244 115.700 -0.180 0.000 4.087 225 S HA 0.274 4.714 4.470 -0.050 0.000 0.213 225 S C 0.105 174.650 174.600 -0.091 0.000 1.415 225 S CA -0.518 57.642 58.200 -0.068 0.000 0.893 225 S CB -1.197 62.015 63.200 0.021 0.000 1.529 225 S HN 0.507 nan 8.310 nan 0.000 0.457 226 R N 1.191 121.612 120.500 -0.132 0.000 2.741 226 R HA 0.451 4.761 4.340 -0.050 0.000 0.276 226 R C -1.425 174.774 176.300 -0.169 0.000 1.028 226 R CA -1.108 54.912 56.100 -0.134 0.000 0.865 226 R CB 0.372 30.586 30.300 -0.144 0.000 1.268 226 R HN 0.183 nan 8.270 nan 0.000 0.475 227 L N 0.943 122.073 121.223 -0.156 0.000 2.473 227 L HA 0.366 4.676 4.340 -0.050 0.000 0.268 227 L C 1.117 177.771 176.870 -0.360 0.000 1.215 227 L CA 0.115 54.831 54.840 -0.207 0.000 0.823 227 L CB 0.458 42.441 42.059 -0.127 0.000 1.099 227 L HN 0.891 nan 8.230 nan 0.000 0.483 228 G N -0.009 108.365 108.800 -0.710 0.000 2.527 228 G HA2 0.101 4.031 3.960 -0.050 0.000 0.248 228 G HA3 0.101 4.031 3.960 -0.050 0.000 0.248 228 G C -0.807 173.760 174.900 -0.555 0.000 1.231 228 G CA -0.351 44.050 45.100 -1.166 0.000 0.838 228 G HN 0.630 nan 8.290 nan 0.000 0.570 229 D N 1.565 121.844 120.400 -0.202 0.000 2.225 229 D HA 0.247 4.857 4.640 -0.050 0.000 0.248 229 D C -1.438 175.078 176.300 0.360 0.000 1.096 229 D CA -2.057 51.985 54.000 0.070 0.000 0.863 229 D CB 2.079 42.900 40.800 0.035 0.000 1.156 229 D HN -0.055 nan 8.370 nan 0.000 0.450 230 P HA -0.161 nan 4.420 nan 0.000 0.217 230 P C 0.900 178.359 177.300 0.265 0.000 1.151 230 P CA 1.719 65.000 63.100 0.301 0.000 0.849 230 P CB 0.220 32.001 31.700 0.136 0.000 0.787 231 A N -0.380 122.558 122.820 0.197 0.000 2.019 231 A HA -0.242 4.048 4.320 -0.050 0.000 0.219 231 A C 2.056 179.762 177.584 0.202 0.000 1.164 231 A CA 1.628 53.763 52.037 0.163 0.000 0.644 231 A CB -1.039 18.022 19.000 0.101 0.000 0.805 231 A HN 0.232 nan 8.150 nan 0.000 0.449 232 E N -1.792 118.559 120.200 0.252 0.000 2.106 232 E HA -0.179 4.141 4.350 -0.050 0.000 0.192 232 E C 1.795 178.584 176.600 0.314 0.000 0.984 232 E CA 1.293 57.848 56.400 0.258 0.000 0.806 232 E CB -0.292 29.559 29.700 0.252 0.000 0.750 232 E HN 0.817 nan 8.360 nan 0.000 0.458 233 Y N 1.350 121.775 120.300 0.209 0.000 2.181 233 Y HA -0.208 4.311 4.550 -0.053 0.000 0.288 233 Y C 2.227 178.147 175.900 0.033 0.000 1.146 233 Y CA 1.428 59.535 58.100 0.011 0.000 1.164 233 Y CB -0.390 37.918 38.460 -0.254 0.000 0.982 233 Y HN -0.008 nan 8.280 nan 0.000 0.515 234 A N -0.117 122.839 122.820 0.228 0.000 1.908 234 A HA -0.285 4.005 4.320 -0.050 0.000 0.218 234 A C 2.335 179.942 177.584 0.039 0.000 1.181 234 A CA 1.944 54.049 52.037 0.113 0.000 0.627 234 A CB -1.428 17.661 19.000 0.148 0.000 0.818 234 A HN 0.774 nan 8.150 nan 0.000 0.445 235 H N -0.583 118.489 119.070 0.002 0.000 2.387 235 H HA -0.106 4.419 4.556 -0.051 0.000 0.299 235 H C 1.933 177.229 175.328 -0.055 0.000 1.090 235 H CA 1.790 57.831 56.048 -0.013 0.000 1.332 235 H CB -0.106 29.666 29.762 0.017 0.000 1.386 235 H HN 0.376 nan 8.280 nan 0.000 0.516 236 L N 0.850 122.049 121.223 -0.041 0.000 2.141 236 L HA -0.090 4.220 4.340 -0.050 0.000 0.209 236 L C 2.456 179.176 176.870 -0.251 0.000 1.094 236 L CA 0.968 55.715 54.840 -0.155 0.000 0.763 236 L CB -0.741 41.261 42.059 -0.096 0.000 0.908 236 L HN 0.061 nan 8.230 nan 0.000 0.437 237 V N -0.022 119.700 119.914 -0.320 0.000 2.343 237 V HA -0.335 3.755 4.120 -0.050 0.000 0.247 237 V C 2.627 178.616 176.094 -0.176 0.000 1.051 237 V CA 2.140 64.282 62.300 -0.264 0.000 1.036 237 V CB -0.771 30.900 31.823 -0.254 0.000 0.654 237 V HN 0.674 nan 8.190 nan 0.000 0.451 238 Q N -0.374 119.322 119.800 -0.175 0.000 2.084 238 Q HA -0.262 4.048 4.340 -0.050 0.000 0.202 238 Q C 2.307 178.202 176.000 -0.175 0.000 0.978 238 Q CA 2.328 58.040 55.803 -0.152 0.000 0.844 238 Q CB -0.194 28.456 28.738 -0.147 0.000 0.898 238 Q HN 0.675 nan 8.270 nan 0.000 0.426 239 M N 0.149 119.594 119.600 -0.258 0.000 2.080 239 M HA -0.169 4.281 4.480 -0.050 0.000 0.260 239 M C 1.890 178.119 176.300 -0.119 0.000 1.068 239 M CA 1.553 56.733 55.300 -0.201 0.000 1.109 239 M CB -0.117 32.341 32.600 -0.236 0.000 1.342 239 M HN 0.170 nan 8.290 nan 0.000 0.405 240 V N 0.980 120.824 119.914 -0.115 0.000 2.407 240 V HA -0.284 3.806 4.120 -0.050 0.000 0.248 240 V C 2.403 178.460 176.094 -0.062 0.000 1.055 240 V CA 1.785 64.038 62.300 -0.079 0.000 1.049 240 V CB -0.662 31.107 31.823 -0.090 0.000 0.662 240 V HN 0.511 nan 8.190 nan 0.000 0.455 241 I N -0.015 120.511 120.570 -0.073 0.000 2.142 241 I HA -0.255 3.884 4.170 -0.050 0.000 0.240 241 I C 2.537 178.630 176.117 -0.040 0.000 1.078 241 I CA 1.805 63.074 61.300 -0.052 0.000 1.343 241 I CB -0.378 37.588 38.000 -0.057 0.000 1.046 241 I HN 0.373 nan 8.210 nan 0.000 0.405 242 E N 0.137 120.307 120.200 -0.050 0.000 2.268 242 E HA -0.126 4.193 4.350 -0.050 0.000 0.195 242 E C 0.826 177.418 176.600 -0.015 0.000 0.995 242 E CA 0.237 56.617 56.400 -0.033 0.000 0.836 242 E CB -0.142 29.533 29.700 -0.043 0.000 0.763 242 E HN 0.327 nan 8.360 nan 0.000 0.491 243 N N 1.163 119.857 118.700 -0.011 0.000 2.420 243 N HA 0.049 4.759 4.740 -0.050 0.000 0.249 243 N C -2.193 173.347 175.510 0.049 0.000 1.033 243 N CA -1.658 51.404 53.050 0.020 0.000 0.944 243 N CB 1.336 39.834 38.487 0.019 0.000 1.113 243 N HN -0.184 nan 8.380 nan 0.000 0.502 244 P HA 0.059 nan 4.420 nan 0.000 0.237 244 P C 0.222 177.629 177.300 0.179 0.000 1.178 244 P CA 0.538 63.697 63.100 0.098 0.000 0.766 244 P CB 0.030 31.786 31.700 0.093 0.000 0.876 245 F N -1.444 118.499 119.950 -0.012 0.000 2.682 245 F HA 0.310 4.809 4.527 -0.048 0.000 0.308 245 F C 0.446 176.241 175.800 -0.008 0.000 1.093 245 F CA -0.612 57.383 58.000 -0.009 0.000 1.244 245 F CB 0.270 39.266 39.000 -0.007 0.000 1.052 245 F HN -0.277 nan 8.300 nan 0.000 0.573 246 L N 1.680 122.918 121.223 0.025 0.000 2.319 246 L HA 0.339 4.648 4.340 -0.050 0.000 0.280 246 L C -0.482 176.334 176.870 -0.090 0.000 1.099 246 L CA 0.191 55.006 54.840 -0.041 0.000 0.828 246 L CB 0.408 42.460 42.059 -0.011 0.000 1.150 246 L HN 0.122 nan 8.230 nan 0.000 0.442 247 N N 1.969 120.597 118.700 -0.120 0.000 2.636 247 N HA 0.442 5.152 4.740 -0.050 0.000 0.261 247 N C 0.184 175.641 175.510 -0.088 0.000 1.195 247 N CA 0.251 53.236 53.050 -0.108 0.000 0.902 247 N CB 1.749 40.142 38.487 -0.157 0.000 1.627 247 N HN 0.633 nan 8.380 nan 0.000 0.491 248 G N 0.749 109.516 108.800 -0.055 0.000 2.168 248 G HA2 -0.264 3.666 3.960 -0.050 0.000 0.263 248 G HA3 -0.264 3.666 3.960 -0.050 0.000 0.263 248 G C -0.003 174.886 174.900 -0.019 0.000 0.977 248 G CA 1.139 46.217 45.100 -0.036 0.000 0.659 248 G HN 0.801 nan 8.290 nan 0.000 0.533 249 E N -0.633 119.558 120.200 -0.016 0.000 2.263 249 E HA 0.724 5.044 4.350 -0.050 0.000 0.264 249 E C -0.417 176.198 176.600 0.024 0.000 0.923 249 E CA -0.802 55.599 56.400 0.001 0.000 0.802 249 E CB 2.097 31.789 29.700 -0.013 0.000 1.228 249 E HN 0.390 nan 8.360 nan 0.000 0.417 250 V N 3.786 123.730 119.914 0.051 0.000 2.495 250 V HA 0.479 4.569 4.120 -0.050 0.000 0.298 250 V C -0.285 175.853 176.094 0.073 0.000 1.031 250 V CA -0.635 61.718 62.300 0.087 0.000 0.871 250 V CB 1.457 33.387 31.823 0.180 0.000 0.988 250 V HN 0.643 nan 8.190 nan 0.000 0.432 251 I N 4.807 125.420 120.570 0.071 0.000 2.389 251 I HA 0.493 4.633 4.170 -0.050 0.000 0.288 251 I C 0.216 176.389 176.117 0.093 0.000 0.999 251 I CA -0.620 60.714 61.300 0.056 0.000 1.129 251 I CB 1.660 39.678 38.000 0.031 0.000 1.288 251 I HN 0.517 nan 8.210 nan 0.000 0.444 252 R N 5.088 125.640 120.500 0.088 0.000 2.490 252 R HA 0.457 4.767 4.340 -0.050 0.000 0.280 252 R C -0.848 175.533 176.300 0.134 0.000 1.077 252 R CA -0.536 55.642 56.100 0.128 0.000 1.065 252 R CB 0.878 31.235 30.300 0.094 0.000 1.003 252 R HN 0.349 nan 8.270 nan 0.000 0.470 253 L N 3.647 124.987 121.223 0.194 0.000 2.442 253 L HA 0.305 4.615 4.340 -0.050 0.000 0.261 253 L C -1.135 175.923 176.870 0.314 0.000 1.000 253 L CA 0.046 55.029 54.840 0.238 0.000 0.882 253 L CB 1.136 43.358 42.059 0.272 0.000 1.207 253 L HN 0.791 nan 8.230 nan 0.000 0.443 254 D N 1.495 122.005 120.400 0.184 0.000 2.619 254 D HA 0.227 4.837 4.640 -0.050 0.000 0.300 254 D C 0.966 177.293 176.300 0.045 0.000 1.502 254 D CA 0.364 54.447 54.000 0.138 0.000 0.865 254 D CB -0.073 40.817 40.800 0.151 0.000 1.343 254 D HN 0.672 nan 8.370 nan 0.000 0.447 255 G N 0.530 109.343 108.800 0.021 0.000 2.162 255 G HA2 -0.013 3.917 3.960 -0.050 0.000 0.260 255 G HA3 -0.013 3.917 3.960 -0.050 0.000 0.260 255 G C 1.084 176.002 174.900 0.030 0.000 0.976 255 G CA 1.020 46.105 45.100 -0.024 0.000 0.655 255 G HN 1.515 nan 8.290 nan 0.000 0.533 256 A N -2.056 120.794 122.820 0.051 0.000 3.028 256 A HA -0.208 4.082 4.320 -0.050 0.000 0.248 256 A C 0.820 178.435 177.584 0.053 0.000 1.316 256 A CA 1.463 53.533 52.037 0.056 0.000 1.003 256 A CB -1.976 17.064 19.000 0.066 0.000 1.148 256 A HN 2.016 nan 8.150 nan 0.000 0.828 257 I N 0.555 121.157 120.570 0.053 0.000 2.754 257 I HA 0.313 4.453 4.170 -0.050 0.000 0.285 257 I C 0.395 176.551 176.117 0.065 0.000 1.166 257 I CA -0.137 61.196 61.300 0.055 0.000 1.417 257 I CB 0.308 38.340 38.000 0.054 0.000 1.382 257 I HN 0.347 nan 8.210 nan 0.000 0.588 258 R N 7.685 128.221 120.500 0.060 0.000 2.513 258 R HA 0.427 4.737 4.340 -0.050 0.000 0.301 258 R C -1.067 175.273 176.300 0.067 0.000 0.968 258 R CA -0.953 55.187 56.100 0.066 0.000 0.872 258 R CB 1.788 32.119 30.300 0.052 0.000 1.177 258 R HN 0.542 nan 8.270 nan 0.000 0.444 259 M N 3.177 122.827 119.600 0.082 0.000 2.185 259 M HA 0.165 4.615 4.480 -0.050 0.000 0.357 259 M C 0.774 177.110 176.300 0.060 0.000 1.260 259 M CA -0.116 55.228 55.300 0.073 0.000 1.124 259 M CB 0.629 33.282 32.600 0.087 0.000 1.600 259 M HN 0.439 nan 8.290 nan 0.000 0.467 260 Q N 3.289 123.117 119.800 0.046 0.000 2.199 260 Q HA 0.639 4.949 4.340 -0.050 0.000 0.232 260 Q C -2.516 173.502 176.000 0.030 0.000 0.969 260 Q CA -1.762 54.062 55.803 0.035 0.000 0.925 260 Q CB -0.218 28.535 28.738 0.025 0.000 1.198 260 Q HN 0.328 nan 8.270 nan 0.000 0.494 261 P HA 0.000 nan 4.420 nan 0.000 0.216 261 P CA 0.000 63.109 63.100 0.016 0.000 0.800 261 P CB 0.000 31.705 31.700 0.008 0.000 0.726