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 3bcz_1_A DATA FIRST_RESID 5 DATA SEQUENCE VVCREASHAG SWYTASGPQL NAQLEGWLSQ VQSTKRPARA IIAPHAGYTY DATA SEQUENCE CGSCAAHAYK QVDPSITRRI FILGPSHHVP LSRCALSSVD IYRTPLYDLR DATA SEQUENCE IDQKIYGELW KTGXFERXSL QTDEDEHSIE XHLPYTAKAX ESHKDEFTII DATA SEQUENCE PVLVGALSES KEQEFGKLFS KYLADPSNLF VVSSDFCHWG QRFRYSYYDE DATA SEQUENCE SQGEIYRSIE HLDKXGXSII EQLDPVSFSN YLKKYHNTIC GRHPIGVLLN DATA SEQUENCE AITELQKNGX NXSFSFLNYA QSSQCRNWQD SSVSYAAGAL TVH 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.089 176.094 -0.008 0.000 1.182 5 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 5 V CB 0.000 31.817 31.823 -0.011 0.000 1.184 6 V N -1.010 118.900 119.914 -0.007 0.000 3.645 6 V HA 0.416 4.533 4.120 -0.005 0.000 0.275 6 V C 0.361 176.459 176.094 0.007 0.000 1.356 6 V CA 0.324 62.621 62.300 -0.006 0.000 1.051 6 V CB 0.541 32.355 31.823 -0.014 0.000 0.828 6 V HN 0.765 nan 8.190 nan 0.000 0.441 7 C N 1.623 120.926 119.300 0.005 0.000 2.408 7 C HA 0.615 5.072 4.460 -0.005 0.000 0.321 7 C C 0.169 175.152 174.990 -0.013 0.000 1.245 7 C CA -0.894 58.131 59.018 0.011 0.000 1.523 7 C CB 1.160 28.901 27.740 0.001 0.000 2.178 7 C HN 0.589 nan 8.230 nan 0.000 0.488 8 R N 2.427 122.908 120.500 -0.032 0.000 2.234 8 R HA 0.202 4.539 4.340 -0.005 0.000 0.324 8 R C 0.021 176.243 176.300 -0.130 0.000 1.054 8 R CA -0.060 55.951 56.100 -0.148 0.000 0.912 8 R CB 0.464 30.501 30.300 -0.438 0.000 1.030 8 R HN 0.710 nan 8.270 nan 0.000 0.455 9 E N 2.285 122.424 120.200 -0.102 0.000 2.390 9 E HA 0.039 4.386 4.350 -0.005 0.000 0.261 9 E C -0.409 176.144 176.600 -0.079 0.000 1.076 9 E CA -0.004 56.351 56.400 -0.075 0.000 0.905 9 E CB 1.039 30.698 29.700 -0.068 0.000 0.984 9 E HN 0.653 nan 8.360 nan 0.000 0.427 10 A N 2.051 124.851 122.820 -0.034 0.000 2.915 10 A HA 0.087 4.404 4.320 -0.005 0.000 0.292 10 A C 1.198 178.763 177.584 -0.031 0.000 1.632 10 A CA 0.002 52.052 52.037 0.022 0.000 1.337 10 A CB -0.688 18.373 19.000 0.102 0.000 1.111 10 A HN 0.494 nan 8.150 nan 0.000 0.569 11 S N 0.475 116.132 115.700 -0.072 0.000 2.522 11 S HA -0.075 4.392 4.470 -0.005 0.000 0.227 11 S C 1.027 175.389 174.600 -0.397 0.000 0.986 11 S CA 0.956 59.023 58.200 -0.222 0.000 0.929 11 S CB -0.413 62.628 63.200 -0.264 0.000 0.769 11 S HN 0.802 nan 8.310 nan 0.000 0.529 12 H N 0.894 119.877 119.070 -0.146 0.000 2.652 12 H HA 0.481 5.035 4.556 -0.005 0.000 0.274 12 H C 0.853 175.908 175.328 -0.456 0.000 1.021 12 H CA 0.104 56.030 56.048 -0.203 0.000 1.187 12 H CB 0.058 29.595 29.762 -0.375 0.000 1.505 12 H HN 0.483 nan 8.280 nan 0.000 0.530 13 A N 1.016 123.512 122.820 -0.540 0.000 2.548 13 A HA 0.345 4.662 4.320 -0.005 0.000 0.247 13 A C 1.502 178.841 177.584 -0.408 0.000 1.067 13 A CA 1.104 52.650 52.037 -0.819 0.000 0.757 13 A CB -0.401 18.395 19.000 -0.339 0.000 0.996 13 A HN 0.623 nan 8.150 nan 0.000 0.504 14 G N 1.041 109.614 108.800 -0.378 0.000 2.201 14 G HA2 -0.166 3.791 3.960 -0.005 0.000 0.212 14 G HA3 -0.166 3.791 3.960 -0.005 0.000 0.212 14 G C 0.771 175.613 174.900 -0.097 0.000 0.994 14 G CA 0.858 45.858 45.100 -0.166 0.000 0.644 14 G HN 1.969 nan 8.290 nan 0.000 0.508 15 S N -2.441 113.214 115.700 -0.075 0.000 3.265 15 S HA 0.206 4.673 4.470 -0.005 0.000 0.259 15 S C 1.423 176.031 174.600 0.012 0.000 1.089 15 S CA 0.757 58.960 58.200 0.006 0.000 0.811 15 S CB -0.123 63.132 63.200 0.091 0.000 0.858 15 S HN 0.348 nan 8.310 nan 0.000 0.452 16 W N 2.771 124.006 121.300 -0.108 0.000 2.640 16 W HA 0.432 5.089 4.660 -0.005 0.000 0.268 16 W C 0.468 176.991 176.519 0.007 0.000 1.263 16 W CA -0.054 57.287 57.345 -0.008 0.000 1.344 16 W CB 0.057 29.550 29.460 0.054 0.000 1.093 16 W HN 0.512 nan 8.180 nan 0.000 0.603 17 Y N -4.341 115.997 120.300 0.063 0.000 2.624 17 Y HA 0.562 5.109 4.550 -0.005 0.000 0.334 17 Y C -0.053 175.848 175.900 0.002 0.000 1.155 17 Y CA -2.305 55.756 58.100 -0.065 0.000 1.046 17 Y CB 0.022 38.216 38.460 -0.443 0.000 1.316 17 Y HN -0.406 nan 8.280 nan 0.000 0.457 18 T N 1.770 116.427 114.554 0.171 0.000 2.908 18 T HA 0.286 4.633 4.350 -0.005 0.000 0.301 18 T C 1.232 175.975 174.700 0.072 0.000 1.019 18 T CA 0.634 62.782 62.100 0.079 0.000 1.152 18 T CB 1.076 69.992 68.868 0.080 0.000 0.966 18 T HN 0.917 nan 8.240 nan 0.000 0.540 19 A N 3.375 126.180 122.820 -0.024 0.000 1.968 19 A HA 0.089 4.407 4.320 -0.005 0.000 0.217 19 A C 1.682 179.281 177.584 0.027 0.000 1.169 19 A CA 0.447 52.471 52.037 -0.021 0.000 0.638 19 A CB -0.133 18.832 19.000 -0.059 0.000 0.812 19 A HN 0.674 nan 8.150 nan 0.000 0.446 20 S N -0.005 115.707 115.700 0.021 0.000 2.465 20 S HA 0.365 4.832 4.470 -0.005 0.000 0.280 20 S C 1.465 176.085 174.600 0.033 0.000 1.232 20 S CA 0.039 58.252 58.200 0.020 0.000 1.066 20 S CB 0.768 63.972 63.200 0.006 0.000 0.929 20 S HN 0.495 nan 8.310 nan 0.000 0.494 21 G N 6.809 115.629 108.800 0.033 0.000 2.480 21 G HA2 -0.121 3.836 3.960 -0.005 0.000 0.216 21 G HA3 -0.121 3.836 3.960 -0.005 0.000 0.216 21 G C -1.007 173.905 174.900 0.020 0.000 1.200 21 G CA 0.757 45.879 45.100 0.037 0.000 0.782 21 G HN 0.632 nan 8.290 nan 0.000 0.554 22 P HA -0.105 nan 4.420 nan 0.000 0.216 22 P C 1.926 179.211 177.300 -0.024 0.000 1.153 22 P CA 1.335 64.433 63.100 -0.005 0.000 0.858 22 P CB -0.088 31.609 31.700 -0.005 0.000 0.789 23 Q N -1.056 118.731 119.800 -0.022 0.000 2.050 23 Q HA -0.154 4.183 4.340 -0.005 0.000 0.202 23 Q C 2.144 178.108 176.000 -0.061 0.000 0.980 23 Q CA 1.073 56.851 55.803 -0.042 0.000 0.840 23 Q CB -0.935 27.786 28.738 -0.028 0.000 0.898 23 Q HN 0.182 nan 8.270 nan 0.000 0.424 24 L N 1.677 122.887 121.223 -0.021 0.000 2.046 24 L HA -0.178 4.159 4.340 -0.005 0.000 0.208 24 L C 1.976 178.795 176.870 -0.085 0.000 1.077 24 L CA 1.727 56.558 54.840 -0.014 0.000 0.747 24 L CB -0.886 41.216 42.059 0.071 0.000 0.896 24 L HN 0.256 nan 8.230 nan 0.000 0.432 25 N N -0.222 118.441 118.700 -0.062 0.000 2.036 25 N HA -0.262 4.475 4.740 -0.005 0.000 0.195 25 N C 1.801 177.242 175.510 -0.115 0.000 1.037 25 N CA 1.844 54.850 53.050 -0.072 0.000 0.855 25 N CB -0.043 38.431 38.487 -0.022 0.000 1.033 25 N HN 0.508 nan 8.380 nan 0.000 0.423 26 A N 1.035 123.786 122.820 -0.115 0.000 1.883 26 A HA -0.239 4.078 4.320 -0.005 0.000 0.217 26 A C 2.204 179.636 177.584 -0.253 0.000 1.186 26 A CA 1.705 53.654 52.037 -0.147 0.000 0.624 26 A CB -0.992 17.936 19.000 -0.119 0.000 0.822 26 A HN 0.587 nan 8.150 nan 0.000 0.444 27 Q N -0.565 119.032 119.800 -0.338 0.000 2.030 27 Q HA -0.171 4.166 4.340 -0.005 0.000 0.204 27 Q C 2.081 177.593 176.000 -0.814 0.000 0.986 27 Q CA 1.824 57.238 55.803 -0.648 0.000 0.843 27 Q CB -0.247 28.125 28.738 -0.610 0.000 0.904 27 Q HN 0.712 nan 8.270 nan 0.000 0.420 28 L N 0.203 121.132 121.223 -0.490 0.000 2.093 28 L HA -0.183 4.154 4.340 -0.005 0.000 0.208 28 L C 2.490 179.274 176.870 -0.144 0.000 1.085 28 L CA 1.262 55.912 54.840 -0.316 0.000 0.755 28 L CB -0.436 41.372 42.059 -0.419 0.000 0.904 28 L HN 0.278 nan 8.230 nan 0.000 0.435 29 E N 0.824 120.930 120.200 -0.156 0.000 2.058 29 E HA -0.177 4.170 4.350 -0.005 0.000 0.194 29 E C 2.161 178.717 176.600 -0.073 0.000 0.997 29 E CA 1.612 57.965 56.400 -0.078 0.000 0.801 29 E CB -0.494 29.162 29.700 -0.074 0.000 0.746 29 E HN 0.310 nan 8.360 nan 0.000 0.450 30 G N 0.018 108.718 108.800 -0.166 0.000 2.469 30 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.219 30 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.219 30 G C 1.192 176.080 174.900 -0.019 0.000 1.150 30 G CA 0.993 46.004 45.100 -0.148 0.000 0.763 30 G HN 0.289 nan 8.290 nan 0.000 0.561 31 W N 0.500 121.789 121.300 -0.019 0.000 2.418 31 W HA 0.203 4.860 4.660 -0.004 0.000 0.292 31 W C 2.519 179.037 176.519 -0.001 0.000 1.213 31 W CA 0.162 57.509 57.345 0.004 0.000 1.283 31 W CB -0.980 28.504 29.460 0.039 0.000 1.119 31 W HN 0.170 nan 8.180 nan 0.000 0.542 32 L N 0.868 122.233 121.223 0.236 0.000 2.141 32 L HA -0.192 4.145 4.340 -0.005 0.000 0.209 32 L C 2.626 179.534 176.870 0.064 0.000 1.094 32 L CA 1.697 56.623 54.840 0.143 0.000 0.763 32 L CB -1.007 41.142 42.059 0.151 0.000 0.908 32 L HN -0.065 nan 8.230 nan 0.000 0.437 33 S N -0.898 114.836 115.700 0.055 0.000 2.469 33 S HA -0.202 4.265 4.470 -0.005 0.000 0.238 33 S C 1.704 176.319 174.600 0.024 0.000 0.998 33 S CA 0.796 59.014 58.200 0.029 0.000 0.957 33 S CB -0.228 62.981 63.200 0.016 0.000 0.764 33 S HN 0.532 nan 8.310 nan 0.000 0.514 34 Q N 0.289 120.109 119.800 0.033 0.000 2.392 34 Q HA 0.278 4.615 4.340 -0.005 0.000 0.203 34 Q C -0.460 175.517 176.000 -0.038 0.000 0.917 34 Q CA 0.087 55.903 55.803 0.022 0.000 0.939 34 Q CB 0.568 29.348 28.738 0.070 0.000 1.063 34 Q HN 0.420 nan 8.270 nan 0.000 0.516 35 V N 1.839 121.697 119.914 -0.093 0.000 2.483 35 V HA 0.183 4.300 4.120 -0.005 0.000 0.295 35 V C -0.134 175.926 176.094 -0.058 0.000 1.035 35 V CA -0.831 61.369 62.300 -0.167 0.000 0.896 35 V CB 1.808 33.433 31.823 -0.330 0.000 0.986 35 V HN 0.097 nan 8.190 nan 0.000 0.447 36 Q N 2.288 122.074 119.800 -0.023 0.000 2.256 36 Q HA 0.332 4.669 4.340 -0.005 0.000 0.254 36 Q C 0.191 176.189 176.000 -0.004 0.000 0.916 36 Q CA -0.194 55.608 55.803 -0.002 0.000 0.932 36 Q CB 1.625 30.370 28.738 0.013 0.000 1.207 36 Q HN 0.904 nan 8.270 nan 0.000 0.426 37 S N 0.866 116.563 115.700 -0.004 0.000 2.488 37 S HA 0.195 4.662 4.470 -0.005 0.000 0.278 37 S C 0.569 175.164 174.600 -0.008 0.000 1.259 37 S CA -0.230 57.965 58.200 -0.007 0.000 1.061 37 S CB 1.047 64.245 63.200 -0.004 0.000 0.910 37 S HN 0.633 nan 8.310 nan 0.000 0.491 38 T N 1.298 115.842 114.554 -0.016 0.000 2.992 38 T HA 0.254 4.601 4.350 -0.005 0.000 0.255 38 T C 0.662 175.343 174.700 -0.031 0.000 0.938 38 T CA -0.152 61.938 62.100 -0.017 0.000 0.895 38 T CB 0.022 68.886 68.868 -0.008 0.000 1.221 38 T HN 0.484 nan 8.240 nan 0.000 0.512 39 K N 1.746 122.117 120.400 -0.048 0.000 2.537 39 K HA 0.354 4.671 4.320 -0.005 0.000 0.206 39 K C 0.227 176.789 176.600 -0.063 0.000 1.041 39 K CA -0.243 56.003 56.287 -0.068 0.000 1.090 39 K CB 0.631 33.054 32.500 -0.129 0.000 0.833 39 K HN 0.306 nan 8.250 nan 0.000 0.493 40 R N 2.270 122.745 120.500 -0.042 0.000 2.694 40 R HA 0.107 4.444 4.340 -0.005 0.000 0.268 40 R C -1.989 174.298 176.300 -0.021 0.000 1.061 40 R CA -1.061 55.019 56.100 -0.034 0.000 1.133 40 R CB -0.236 30.051 30.300 -0.021 0.000 1.020 40 R HN -0.008 nan 8.270 nan 0.000 0.475 41 P HA 0.160 nan 4.420 nan 0.000 0.286 41 P C -1.175 176.097 177.300 -0.047 0.000 1.269 41 P CA -0.408 62.673 63.100 -0.031 0.000 0.787 41 P CB 1.319 33.007 31.700 -0.021 0.000 0.920 42 A N 3.273 126.053 122.820 -0.068 0.000 2.401 42 A HA 0.220 4.537 4.320 -0.005 0.000 0.259 42 A C 1.265 178.814 177.584 -0.059 0.000 1.103 42 A CA -0.354 51.624 52.037 -0.098 0.000 0.789 42 A CB 0.197 19.113 19.000 -0.140 0.000 1.035 42 A HN 0.498 nan 8.150 nan 0.000 0.491 43 R N 0.976 121.444 120.500 -0.054 0.000 2.254 43 R HA 0.415 4.752 4.340 -0.005 0.000 0.195 43 R C 0.228 176.555 176.300 0.044 0.000 0.957 43 R CA 1.322 57.424 56.100 0.002 0.000 1.024 43 R CB 0.040 30.330 30.300 -0.016 0.000 0.952 43 R HN 1.019 nan 8.270 nan 0.000 0.484 44 A N 0.014 122.828 122.820 -0.009 0.000 2.605 44 A HA 0.582 4.899 4.320 -0.005 0.000 0.294 44 A C -1.316 176.237 177.584 -0.052 0.000 1.062 44 A CA -0.804 51.253 52.037 0.033 0.000 0.682 44 A CB 0.878 19.924 19.000 0.077 0.000 1.278 44 A HN 0.242 nan 8.150 nan 0.000 0.410 45 I N -1.464 119.081 120.570 -0.042 0.000 2.969 45 I HA 0.798 4.965 4.170 -0.005 0.000 0.307 45 I C -1.347 174.791 176.117 0.035 0.000 1.149 45 I CA -1.140 60.103 61.300 -0.096 0.000 1.008 45 I CB 2.162 39.991 38.000 -0.285 0.000 1.232 45 I HN 0.511 nan 8.210 nan 0.000 0.435 46 I N 3.469 124.124 120.570 0.142 0.000 2.404 46 I HA 0.808 4.975 4.170 -0.005 0.000 0.293 46 I C -0.105 176.141 176.117 0.215 0.000 0.992 46 I CA -0.454 60.982 61.300 0.227 0.000 1.149 46 I CB 1.832 40.073 38.000 0.401 0.000 1.315 46 I HN 0.873 nan 8.210 nan 0.000 0.446 47 A N 8.031 130.989 122.820 0.230 0.000 2.572 47 A HA 0.846 5.163 4.320 -0.005 0.000 0.295 47 A C -2.879 174.970 177.584 0.443 0.000 1.072 47 A CA -1.456 50.758 52.037 0.296 0.000 0.691 47 A CB 1.800 20.945 19.000 0.242 0.000 1.291 47 A HN 0.360 nan 8.150 nan 0.000 0.404 48 P HA 0.190 nan 4.420 nan 0.000 0.272 48 P C -0.492 176.969 177.300 0.268 0.000 1.240 48 P CA 0.319 63.580 63.100 0.267 0.000 0.791 48 P CB 0.207 32.004 31.700 0.161 0.000 0.978 49 H N -0.915 118.353 119.070 0.330 0.000 2.575 49 H HA 0.594 5.147 4.556 -0.005 0.000 0.256 49 H C -0.255 175.331 175.328 0.430 0.000 1.162 49 H CA -0.773 55.435 56.048 0.267 0.000 0.969 49 H CB -0.090 29.830 29.762 0.263 0.000 1.796 49 H HN 0.339 nan 8.280 nan 0.000 0.607 50 A N 0.978 124.023 122.820 0.374 0.000 2.257 50 A HA 0.565 4.882 4.320 -0.005 0.000 0.289 50 A C 1.011 178.900 177.584 0.508 0.000 1.095 50 A CA 0.000 52.313 52.037 0.460 0.000 0.836 50 A CB 0.049 19.198 19.000 0.248 0.000 1.111 50 A HN 0.508 nan 8.150 nan 0.000 0.497 51 G N -1.088 108.002 108.800 0.484 0.000 2.368 51 G HA2 0.136 4.093 3.960 -0.005 0.000 0.233 51 G HA3 0.136 4.093 3.960 -0.005 0.000 0.233 51 G C 0.491 175.637 174.900 0.410 0.000 1.267 51 G CA 0.159 45.512 45.100 0.422 0.000 0.873 51 G HN 0.718 nan 8.290 nan 0.000 0.539 52 Y N 0.922 121.349 120.300 0.211 0.000 2.207 52 Y HA -0.232 4.315 4.550 -0.005 0.000 0.287 52 Y C 3.308 179.219 175.900 0.017 0.000 1.156 52 Y CA 1.174 59.365 58.100 0.152 0.000 1.182 52 Y CB -0.090 38.592 38.460 0.369 0.000 0.979 52 Y HN 0.550 nan 8.280 nan 0.000 0.521 53 T N -0.272 114.331 114.554 0.082 0.000 2.737 53 T HA -0.255 4.092 4.350 -0.005 0.000 0.269 53 T C 1.127 175.614 174.700 -0.356 0.000 1.040 53 T CA 1.875 63.860 62.100 -0.191 0.000 1.142 53 T CB -0.516 68.070 68.868 -0.470 0.000 0.861 53 T HN 0.349 nan 8.240 nan 0.000 0.456 54 Y N 0.472 120.751 120.300 -0.035 0.000 2.177 54 Y HA 0.060 4.608 4.550 -0.005 0.000 0.291 54 Y C 2.840 178.504 175.900 -0.395 0.000 1.117 54 Y CA 0.423 58.441 58.100 -0.137 0.000 1.114 54 Y CB -0.643 37.764 38.460 -0.088 0.000 1.017 54 Y HN 0.441 nan 8.280 nan 0.000 0.505 55 C N -1.759 117.296 119.300 -0.407 0.000 3.183 55 C HA 0.599 5.056 4.460 -0.005 0.000 0.285 55 C C 2.475 177.160 174.990 -0.508 0.000 1.313 55 C CA -0.318 58.300 59.018 -0.665 0.000 1.711 55 C CB -0.760 26.399 27.740 -0.967 0.000 2.135 55 C HN 0.528 nan 8.230 nan 0.000 0.651 56 G N 2.794 111.210 108.800 -0.639 0.000 2.491 56 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.218 56 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.218 56 G C 1.811 175.904 174.900 -1.345 0.000 1.180 56 G CA 1.894 46.272 45.100 -1.204 0.000 0.774 56 G HN 0.774 nan 8.290 nan 0.000 0.562 57 S N -0.595 114.225 115.700 -1.467 0.000 2.423 57 S HA -0.171 4.296 4.470 -0.005 0.000 0.231 57 S C 2.356 176.807 174.600 -0.247 0.000 1.014 57 S CA 1.218 58.894 58.200 -0.873 0.000 0.965 57 S CB -0.921 61.952 63.200 -0.544 0.000 0.785 57 S HN 0.484 nan 8.310 nan 0.000 0.495 58 C N 2.258 121.416 119.300 -0.237 0.000 2.462 58 C HA 0.209 4.666 4.460 -0.005 0.000 0.278 58 C C 3.131 178.114 174.990 -0.012 0.000 1.253 58 C CA 0.844 59.829 59.018 -0.056 0.000 1.713 58 C CB -1.642 26.047 27.740 -0.086 0.000 2.049 58 C HN 0.673 nan 8.230 nan 0.000 0.477 59 A N 0.162 122.887 122.820 -0.158 0.000 2.070 59 A HA 0.135 4.452 4.320 -0.005 0.000 0.220 59 A C 2.376 179.807 177.584 -0.254 0.000 1.159 59 A CA 1.949 53.871 52.037 -0.192 0.000 0.656 59 A CB -0.896 17.905 19.000 -0.331 0.000 0.800 59 A HN 0.883 nan 8.150 nan 0.000 0.453 60 A N -1.104 121.594 122.820 -0.203 0.000 2.015 60 A HA -0.170 4.147 4.320 -0.005 0.000 0.219 60 A C 1.917 179.481 177.584 -0.032 0.000 1.163 60 A CA 1.333 53.351 52.037 -0.032 0.000 0.646 60 A CB -0.891 18.194 19.000 0.142 0.000 0.806 60 A HN 0.709 nan 8.150 nan 0.000 0.448 61 H N -0.719 118.333 119.070 -0.029 0.000 2.457 61 H HA -0.017 4.536 4.556 -0.005 0.000 0.294 61 H C 2.433 177.724 175.328 -0.062 0.000 1.064 61 H CA 1.229 57.264 56.048 -0.021 0.000 1.330 61 H CB -0.002 29.753 29.762 -0.011 0.000 1.395 61 H HN 0.583 nan 8.280 nan 0.000 0.541 62 A N 0.566 123.388 122.820 0.002 0.000 1.861 62 A HA -0.107 4.210 4.320 -0.005 0.000 0.212 62 A C 1.958 179.397 177.584 -0.241 0.000 1.199 62 A CA 0.649 52.590 52.037 -0.160 0.000 0.613 62 A CB -0.881 17.981 19.000 -0.230 0.000 0.846 62 A HN 0.254 nan 8.150 nan 0.000 0.446 63 Y N 0.171 120.394 120.300 -0.127 0.000 2.274 63 Y HA -0.183 4.365 4.550 -0.004 0.000 0.290 63 Y C 2.309 178.201 175.900 -0.014 0.000 1.145 63 Y CA 1.773 59.833 58.100 -0.067 0.000 1.203 63 Y CB -0.150 38.276 38.460 -0.056 0.000 0.984 63 Y HN 0.231 nan 8.280 nan 0.000 0.533 64 K N 0.273 120.733 120.400 0.100 0.000 2.281 64 K HA -0.169 4.148 4.320 -0.005 0.000 0.203 64 K C 1.436 178.042 176.600 0.010 0.000 1.046 64 K CA 1.257 57.575 56.287 0.053 0.000 0.938 64 K CB -0.089 32.414 32.500 0.005 0.000 0.737 64 K HN 0.197 nan 8.250 nan 0.000 0.458 65 Q N -0.330 119.450 119.800 -0.033 0.000 2.425 65 Q HA 0.111 4.448 4.340 -0.005 0.000 0.204 65 Q C -0.206 175.759 176.000 -0.059 0.000 0.933 65 Q CA 0.126 55.892 55.803 -0.062 0.000 0.939 65 Q CB 0.213 28.884 28.738 -0.113 0.000 1.044 65 Q HN 0.043 nan 8.270 nan 0.000 0.513 66 V N 2.337 122.229 119.914 -0.037 0.000 2.530 66 V HA 0.079 4.196 4.120 -0.005 0.000 0.282 66 V C 0.202 176.288 176.094 -0.014 0.000 1.048 66 V CA -0.469 61.813 62.300 -0.030 0.000 0.997 66 V CB 1.228 33.054 31.823 0.006 0.000 0.987 66 V HN 0.022 nan 8.190 nan 0.000 0.477 67 D N 7.181 127.563 120.400 -0.030 0.000 2.443 67 D HA 0.296 4.934 4.640 -0.005 0.000 0.221 67 D C -1.380 174.881 176.300 -0.065 0.000 1.097 67 D CA -2.003 51.977 54.000 -0.033 0.000 0.865 67 D CB 2.062 42.842 40.800 -0.033 0.000 1.034 67 D HN 0.271 nan 8.370 nan 0.000 0.511 68 P HA -0.129 nan 4.420 nan 0.000 0.222 68 P C 1.165 178.265 177.300 -0.335 0.000 1.147 68 P CA 0.633 63.666 63.100 -0.113 0.000 0.790 68 P CB 0.214 31.933 31.700 0.031 0.000 0.780 69 S N -1.544 113.993 115.700 -0.272 0.000 2.481 69 S HA 0.026 4.493 4.470 -0.005 0.000 0.231 69 S C 1.829 176.277 174.600 -0.254 0.000 0.996 69 S CA 0.436 58.409 58.200 -0.378 0.000 0.942 69 S CB -0.940 62.200 63.200 -0.101 0.000 0.768 69 S HN 0.112 nan 8.310 nan 0.000 0.520 70 I N 0.215 120.689 120.570 -0.160 0.000 3.971 70 I HA 0.101 4.268 4.170 -0.005 0.000 0.303 70 I C 0.161 176.243 176.117 -0.059 0.000 1.233 70 I CA 0.194 61.444 61.300 -0.083 0.000 1.346 70 I CB 0.289 38.264 38.000 -0.041 0.000 1.273 70 I HN 0.135 nan 8.210 nan 0.000 0.448 71 T N 2.756 117.268 114.554 -0.070 0.000 2.814 71 T HA 0.207 4.554 4.350 -0.005 0.000 0.297 71 T C 0.995 175.692 174.700 -0.004 0.000 0.956 71 T CA -0.031 62.052 62.100 -0.028 0.000 1.123 71 T CB 1.091 69.933 68.868 -0.044 0.000 0.902 71 T HN 0.124 nan 8.240 nan 0.000 0.528 72 R N 2.226 122.765 120.500 0.065 0.000 2.435 72 R HA 0.260 4.597 4.340 -0.005 0.000 0.221 72 R C 0.323 176.729 176.300 0.178 0.000 0.885 72 R CA 0.120 56.297 56.100 0.129 0.000 1.018 72 R CB 0.610 30.973 30.300 0.105 0.000 1.259 72 R HN 0.410 nan 8.270 nan 0.000 0.597 73 R N 0.498 121.083 120.500 0.141 0.000 2.515 73 R HA 0.501 4.838 4.340 -0.005 0.000 0.291 73 R C -1.035 175.319 176.300 0.089 0.000 1.046 73 R CA -0.214 55.946 56.100 0.100 0.000 0.914 73 R CB 1.893 32.252 30.300 0.098 0.000 1.191 73 R HN -0.082 nan 8.270 nan 0.000 0.435 74 I N 4.574 125.159 120.570 0.024 0.000 2.390 74 I HA 0.317 4.484 4.170 -0.005 0.000 0.283 74 I C -0.658 175.374 176.117 -0.142 0.000 1.016 74 I CA -0.663 60.642 61.300 0.009 0.000 1.151 74 I CB 0.863 38.903 38.000 0.067 0.000 1.293 74 I HN 0.357 nan 8.210 nan 0.000 0.458 75 F N 6.570 126.265 119.950 -0.425 0.000 2.412 75 F HA 0.402 4.928 4.527 -0.002 0.000 0.348 75 F C 0.500 176.089 175.800 -0.353 0.000 1.102 75 F CA -0.273 57.398 58.000 -0.549 0.000 1.196 75 F CB 0.684 38.926 39.000 -1.264 0.000 1.144 75 F HN 0.229 nan 8.300 nan 0.000 0.541 76 I N 5.221 125.754 120.570 -0.063 0.000 2.420 76 I HA 0.252 4.419 4.170 -0.005 0.000 0.282 76 I C -1.006 175.120 176.117 0.015 0.000 1.019 76 I CA -0.376 60.917 61.300 -0.012 0.000 1.130 76 I CB 1.073 39.105 38.000 0.054 0.000 1.262 76 I HN 0.296 nan 8.210 nan 0.000 0.454 77 L N 5.973 127.201 121.223 0.007 0.000 2.257 77 L HA 0.707 5.044 4.340 -0.005 0.000 0.290 77 L C 0.450 177.352 176.870 0.053 0.000 1.044 77 L CA -0.334 54.523 54.840 0.027 0.000 0.810 77 L CB 1.267 43.330 42.059 0.007 0.000 1.193 77 L HN 0.682 nan 8.230 nan 0.000 0.425 78 G N 3.889 112.727 108.800 0.062 0.000 2.571 78 G HA2 0.686 4.643 3.960 -0.005 0.000 0.304 78 G HA3 0.686 4.643 3.960 -0.005 0.000 0.304 78 G C -2.997 171.901 174.900 -0.003 0.000 1.314 78 G CA -1.120 44.014 45.100 0.056 0.000 0.975 78 G HN 0.262 nan 8.290 nan 0.000 0.485 79 P HA 0.219 nan 4.420 nan 0.000 0.274 79 P C 0.133 177.300 177.300 -0.221 0.000 1.231 79 P CA -0.197 62.832 63.100 -0.120 0.000 0.790 79 P CB 1.440 33.046 31.700 -0.157 0.000 0.951 80 S N 0.884 116.472 115.700 -0.188 0.000 2.499 80 S HA 0.255 4.722 4.470 -0.005 0.000 0.279 80 S C 0.524 174.936 174.600 -0.313 0.000 1.219 80 S CA -0.242 57.854 58.200 -0.174 0.000 1.062 80 S CB 0.315 63.480 63.200 -0.058 0.000 0.978 80 S HN 0.417 nan 8.310 nan 0.000 0.489 81 H N 0.558 119.457 119.070 -0.286 0.000 2.582 81 H HA 0.226 4.779 4.556 -0.004 0.000 0.269 81 H C 1.197 176.310 175.328 -0.359 0.000 0.962 81 H CA 0.885 56.700 56.048 -0.389 0.000 1.230 81 H CB 0.272 29.676 29.762 -0.597 0.000 1.445 81 H HN 0.738 nan 8.280 nan 0.000 0.528 82 H N -1.135 118.013 119.070 0.131 0.000 2.545 82 H HA 0.199 4.753 4.556 -0.004 0.000 0.251 82 H C 0.475 175.845 175.328 0.070 0.000 0.934 82 H CA 0.681 56.795 56.048 0.111 0.000 1.116 82 H CB 0.318 30.149 29.762 0.114 0.000 1.439 82 H HN 0.095 nan 8.280 nan 0.000 0.445 83 V N 1.844 121.859 119.914 0.167 0.000 2.617 83 V HA 0.431 4.548 4.120 -0.005 0.000 0.298 83 V C -2.294 173.834 176.094 0.057 0.000 1.048 83 V CA -2.140 60.223 62.300 0.105 0.000 0.964 83 V CB 1.670 33.551 31.823 0.097 0.000 1.004 83 V HN -0.008 nan 8.190 nan 0.000 0.466 84 P HA 0.395 nan 4.420 nan 0.000 0.275 84 P C -0.967 176.342 177.300 0.015 0.000 1.276 84 P CA 0.051 63.164 63.100 0.022 0.000 0.782 84 P CB 0.955 32.670 31.700 0.024 0.000 0.851 85 L N 3.155 124.374 121.223 -0.006 0.000 2.385 85 L HA 0.288 4.626 4.340 -0.005 0.000 0.273 85 L C 0.977 177.820 176.870 -0.046 0.000 0.990 85 L CA -0.297 54.537 54.840 -0.010 0.000 0.821 85 L CB 2.341 44.395 42.059 -0.008 0.000 1.279 85 L HN 0.354 nan 8.230 nan 0.000 0.412 86 S N 3.137 118.816 115.700 -0.036 0.000 2.540 86 S HA 0.224 4.691 4.470 -0.005 0.000 0.222 86 S C 0.594 175.167 174.600 -0.045 0.000 1.008 86 S CA -0.679 57.489 58.200 -0.054 0.000 0.939 86 S CB 0.340 63.521 63.200 -0.031 0.000 0.865 86 S HN 0.766 nan 8.310 nan 0.000 0.499 87 R N -0.275 120.204 120.500 -0.034 0.000 3.460 87 R HA 0.720 5.057 4.340 -0.005 0.000 0.219 87 R C -0.787 175.409 176.300 -0.173 0.000 1.633 87 R CA -0.627 55.451 56.100 -0.036 0.000 0.940 87 R CB -0.141 30.198 30.300 0.065 0.000 1.845 87 R HN 0.168 nan 8.270 nan 0.000 0.528 88 C N -0.005 119.141 119.300 -0.257 0.000 2.562 88 C HA 0.907 5.364 4.460 -0.005 0.000 0.332 88 C C -0.180 174.918 174.990 0.180 0.000 1.201 88 C CA -0.208 58.708 59.018 -0.170 0.000 1.803 88 C CB 1.513 28.988 27.740 -0.441 0.000 2.328 88 C HN 0.817 nan 8.230 nan 0.000 0.500 89 A N 1.665 124.645 122.820 0.267 0.000 2.435 89 A HA 0.897 5.214 4.320 -0.005 0.000 0.304 89 A C -1.353 176.386 177.584 0.258 0.000 1.064 89 A CA -0.404 51.815 52.037 0.303 0.000 0.727 89 A CB 0.791 19.908 19.000 0.196 0.000 1.284 89 A HN 0.825 nan 8.150 nan 0.000 0.415 90 L N 1.018 122.351 121.223 0.182 0.000 2.334 90 L HA 0.540 4.877 4.340 -0.005 0.000 0.273 90 L C 0.870 177.816 176.870 0.127 0.000 1.013 90 L CA -0.796 54.032 54.840 -0.019 0.000 0.816 90 L CB 1.927 43.682 42.059 -0.507 0.000 1.278 90 L HN 0.753 nan 8.230 nan 0.000 0.431 91 S N 0.281 116.167 115.700 0.311 0.000 2.563 91 S HA -0.013 4.454 4.470 -0.005 0.000 0.284 91 S C 1.170 175.900 174.600 0.216 0.000 1.331 91 S CA 0.031 58.415 58.200 0.307 0.000 1.047 91 S CB 0.734 64.157 63.200 0.372 0.000 0.859 91 S HN 0.772 nan 8.310 nan 0.000 0.514 92 S N 2.965 118.733 115.700 0.113 0.000 2.558 92 S HA 0.138 4.605 4.470 -0.005 0.000 0.217 92 S C 0.713 175.333 174.600 0.033 0.000 0.975 92 S CA 0.177 58.395 58.200 0.029 0.000 0.912 92 S CB -0.649 62.552 63.200 0.003 0.000 0.776 92 S HN 0.816 nan 8.310 nan 0.000 0.526 93 V N -1.175 118.786 119.914 0.078 0.000 3.302 93 V HA 0.578 4.696 4.120 -0.005 0.000 0.316 93 V C 0.248 176.336 176.094 -0.010 0.000 1.111 93 V CA -0.612 61.716 62.300 0.048 0.000 1.029 93 V CB 1.067 32.939 31.823 0.082 0.000 1.170 93 V HN 0.056 nan 8.190 nan 0.000 0.452 94 D N -0.319 120.063 120.400 -0.030 0.000 2.422 94 D HA 0.372 5.009 4.640 -0.005 0.000 0.218 94 D C 0.241 176.480 176.300 -0.101 0.000 1.047 94 D CA 0.848 54.789 54.000 -0.099 0.000 0.885 94 D CB 1.086 41.840 40.800 -0.077 0.000 1.035 94 D HN 0.506 nan 8.370 nan 0.000 0.502 95 I N 0.752 121.323 120.570 0.001 0.000 2.533 95 I HA 0.183 4.350 4.170 -0.005 0.000 0.290 95 I C -1.347 174.902 176.117 0.220 0.000 1.056 95 I CA -0.875 60.447 61.300 0.037 0.000 1.057 95 I CB 2.405 40.412 38.000 0.011 0.000 1.240 95 I HN -0.260 nan 8.210 nan 0.000 0.423 96 Y N 5.277 125.533 120.300 -0.073 0.000 2.342 96 Y HA 0.434 4.981 4.550 -0.005 0.000 0.338 96 Y C 0.373 176.253 175.900 -0.033 0.000 0.965 96 Y CA -0.963 57.111 58.100 -0.044 0.000 1.159 96 Y CB 0.989 39.424 38.460 -0.041 0.000 1.157 96 Y HN 0.339 nan 8.280 nan 0.000 0.486 97 R N 1.508 122.045 120.500 0.061 0.000 2.539 97 R HA 0.457 4.794 4.340 -0.005 0.000 0.275 97 R C 0.224 176.545 176.300 0.035 0.000 1.077 97 R CA -0.111 56.010 56.100 0.035 0.000 1.097 97 R CB 0.747 31.055 30.300 0.013 0.000 1.018 97 R HN 0.720 nan 8.270 nan 0.000 0.483 98 T N -1.117 113.449 114.554 0.020 0.000 2.883 98 T HA 0.319 4.666 4.350 -0.005 0.000 0.301 98 T C -2.286 172.433 174.700 0.032 0.000 1.158 98 T CA -1.895 60.216 62.100 0.018 0.000 1.007 98 T CB 2.126 70.951 68.868 -0.072 0.000 1.186 98 T HN 0.199 nan 8.240 nan 0.000 0.499 99 P HA 0.066 nan 4.420 nan 0.000 0.220 99 P C 1.523 178.851 177.300 0.046 0.000 1.148 99 P CA 0.676 63.819 63.100 0.072 0.000 0.803 99 P CB 0.060 31.833 31.700 0.120 0.000 0.782 100 L N -2.332 118.893 121.223 0.004 0.000 2.013 100 L HA 0.028 4.365 4.340 -0.005 0.000 0.204 100 L C 0.884 177.848 176.870 0.156 0.000 1.081 100 L CA 1.112 55.974 54.840 0.035 0.000 0.751 100 L CB -0.672 41.352 42.059 -0.059 0.000 0.901 100 L HN 0.068 nan 8.230 nan 0.000 0.440 101 Y N -3.180 117.148 120.300 0.046 0.000 2.624 101 Y HA 0.464 5.011 4.550 -0.005 0.000 0.334 101 Y C -1.461 174.460 175.900 0.035 0.000 1.155 101 Y CA -1.892 56.228 58.100 0.034 0.000 1.046 101 Y CB 0.293 38.773 38.460 0.033 0.000 1.316 101 Y HN -0.126 nan 8.280 nan 0.000 0.457 102 D N 2.435 122.927 120.400 0.152 0.000 2.302 102 D HA 0.416 5.054 4.640 -0.005 0.000 0.248 102 D C -0.428 175.907 176.300 0.058 0.000 1.094 102 D CA 0.069 54.108 54.000 0.065 0.000 0.897 102 D CB 1.548 42.381 40.800 0.055 0.000 1.200 102 D HN 0.585 nan 8.370 nan 0.000 0.429 103 L N 1.794 123.014 121.223 -0.005 0.000 2.334 103 L HA 0.487 4.824 4.340 -0.005 0.000 0.275 103 L C 0.636 177.427 176.870 -0.133 0.000 1.036 103 L CA -0.854 53.932 54.840 -0.090 0.000 0.807 103 L CB 1.272 43.304 42.059 -0.046 0.000 1.231 103 L HN 0.050 nan 8.230 nan 0.000 0.438 104 R N 2.762 123.119 120.500 -0.237 0.000 2.393 104 R HA 0.548 4.885 4.340 -0.005 0.000 0.310 104 R C -0.695 175.417 176.300 -0.313 0.000 0.968 104 R CA -0.732 55.227 56.100 -0.235 0.000 0.867 104 R CB 1.732 31.900 30.300 -0.219 0.000 1.124 104 R HN 0.503 nan 8.270 nan 0.000 0.450 105 I N 2.120 122.468 120.570 -0.370 0.000 2.556 105 I HA -0.065 4.102 4.170 -0.005 0.000 0.284 105 I C 0.699 176.566 176.117 -0.416 0.000 1.114 105 I CA 0.134 61.115 61.300 -0.532 0.000 1.418 105 I CB 0.436 37.966 38.000 -0.784 0.000 1.394 105 I HN 0.481 nan 8.210 nan 0.000 0.552 106 D N 7.125 127.280 120.400 -0.408 0.000 2.348 106 D HA -0.034 4.603 4.640 -0.005 0.000 0.259 106 D C 0.946 177.123 176.300 -0.205 0.000 1.296 106 D CA -0.061 53.784 54.000 -0.259 0.000 0.931 106 D CB 1.006 41.665 40.800 -0.236 0.000 1.067 106 D HN 0.472 nan 8.370 nan 0.000 0.503 107 Q N 3.440 123.158 119.800 -0.137 0.000 2.170 107 Q HA -0.164 4.173 4.340 -0.005 0.000 0.203 107 Q C 1.728 177.741 176.000 0.022 0.000 0.976 107 Q CA 0.856 56.627 55.803 -0.055 0.000 0.858 107 Q CB -0.014 28.695 28.738 -0.050 0.000 0.907 107 Q HN 0.580 nan 8.270 nan 0.000 0.433 108 K N 0.815 121.225 120.400 0.016 0.000 1.991 108 K HA -0.111 4.206 4.320 -0.005 0.000 0.212 108 K C 2.143 178.801 176.600 0.097 0.000 1.049 108 K CA 1.084 57.407 56.287 0.061 0.000 0.932 108 K CB -0.127 32.411 32.500 0.064 0.000 0.717 108 K HN 0.132 nan 8.250 nan 0.000 0.441 109 I N 0.059 120.670 120.570 0.069 0.000 2.315 109 I HA -0.270 3.897 4.170 -0.005 0.000 0.248 109 I C 2.135 178.308 176.117 0.093 0.000 1.117 109 I CA 0.989 62.331 61.300 0.069 0.000 1.404 109 I CB -0.314 37.631 38.000 -0.092 0.000 1.071 109 I HN 0.207 nan 8.210 nan 0.000 0.419 110 Y N 1.524 121.755 120.300 -0.115 0.000 2.224 110 Y HA -0.150 4.397 4.550 -0.005 0.000 0.289 110 Y C 2.521 178.425 175.900 0.006 0.000 1.146 110 Y CA 1.233 59.270 58.100 -0.105 0.000 1.182 110 Y CB -1.003 37.374 38.460 -0.138 0.000 0.983 110 Y HN 0.099 nan 8.280 nan 0.000 0.524 111 G N -0.781 108.118 108.800 0.164 0.000 2.404 111 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.215 111 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.215 111 G C 1.549 176.555 174.900 0.177 0.000 1.174 111 G CA 0.807 46.005 45.100 0.162 0.000 0.780 111 G HN 0.393 nan 8.290 nan 0.000 0.537 112 E N 0.095 120.391 120.200 0.161 0.000 2.058 112 E HA -0.099 4.248 4.350 -0.005 0.000 0.194 112 E C 2.577 179.275 176.600 0.163 0.000 0.997 112 E CA 0.817 57.325 56.400 0.179 0.000 0.801 112 E CB -0.225 29.630 29.700 0.259 0.000 0.746 112 E HN 0.367 nan 8.360 nan 0.000 0.450 113 L N 0.206 121.491 121.223 0.103 0.000 2.017 113 L HA -0.186 4.151 4.340 -0.005 0.000 0.208 113 L C 2.508 179.404 176.870 0.044 0.000 1.073 113 L CA 1.119 55.951 54.840 -0.014 0.000 0.745 113 L CB -0.584 41.214 42.059 -0.435 0.000 0.894 113 L HN 0.456 nan 8.230 nan 0.000 0.432 114 W N 1.864 123.073 121.300 -0.152 0.000 2.321 114 W HA -0.274 4.384 4.660 -0.003 0.000 0.306 114 W C 2.226 178.788 176.519 0.072 0.000 1.217 114 W CA 1.691 59.012 57.345 -0.040 0.000 1.257 114 W CB -0.031 29.388 29.460 -0.067 0.000 1.145 114 W HN 0.129 nan 8.180 nan 0.000 0.509 115 K N -0.374 120.049 120.400 0.039 0.000 2.283 115 K HA -0.142 4.176 4.320 -0.005 0.000 0.202 115 K C 1.966 178.515 176.600 -0.084 0.000 1.048 115 K CA 1.881 58.148 56.287 -0.032 0.000 0.948 115 K CB -0.452 32.091 32.500 0.072 0.000 0.742 115 K HN 0.182 nan 8.250 nan 0.000 0.458 116 T N -1.792 112.742 114.554 -0.033 0.000 2.929 116 T HA 0.023 4.370 4.350 -0.005 0.000 0.271 116 T C 1.097 175.717 174.700 -0.134 0.000 1.085 116 T CA 0.484 62.559 62.100 -0.043 0.000 1.125 116 T CB -0.485 68.401 68.868 0.031 0.000 0.874 116 T HN 0.365 nan 8.240 nan 0.000 0.494 120 E N 0.733 121.135 120.200 0.338 0.000 2.322 120 E HA 0.663 5.010 4.350 -0.005 0.000 0.257 120 E C -0.597 176.312 176.600 0.516 0.000 1.155 120 E CA -0.930 55.694 56.400 0.373 0.000 0.936 120 E CB 1.335 31.167 29.700 0.220 0.000 1.130 120 E HN 0.424 nan 8.360 nan 0.000 0.465 124 L N 1.460 122.697 121.223 0.024 0.000 2.083 124 L HA -0.017 4.320 4.340 -0.005 0.000 0.209 124 L C 2.706 179.576 176.870 0.001 0.000 1.083 124 L CA 2.377 57.224 54.840 0.011 0.000 0.752 124 L CB -0.841 41.217 42.059 -0.002 0.000 0.899 124 L HN 0.917 nan 8.230 nan 0.000 0.433 125 Q N -1.033 118.770 119.800 0.004 0.000 2.030 125 Q HA -0.229 4.108 4.340 -0.005 0.000 0.204 125 Q C 1.968 177.976 176.000 0.012 0.000 0.986 125 Q CA 2.710 58.512 55.803 -0.002 0.000 0.843 125 Q CB -0.232 28.507 28.738 0.001 0.000 0.904 125 Q HN 0.560 nan 8.270 nan 0.000 0.420 126 T N 1.567 116.143 114.554 0.037 0.000 2.684 126 T HA -0.178 4.169 4.350 -0.005 0.000 0.267 126 T C 1.422 176.167 174.700 0.075 0.000 1.036 126 T CA 1.452 63.593 62.100 0.067 0.000 1.148 126 T CB -0.533 68.383 68.868 0.081 0.000 0.863 126 T HN 0.380 nan 8.240 nan 0.000 0.436 127 D N 0.916 121.351 120.400 0.059 0.000 2.103 127 D HA -0.126 4.511 4.640 -0.005 0.000 0.190 127 D C 2.207 178.507 176.300 -0.000 0.000 0.997 127 D CA 1.365 55.392 54.000 0.044 0.000 0.833 127 D CB -0.140 40.678 40.800 0.032 0.000 0.961 127 D HN 0.500 nan 8.370 nan 0.000 0.447 128 E N -0.234 119.952 120.200 -0.024 0.000 2.204 128 E HA -0.161 4.186 4.350 -0.005 0.000 0.194 128 E C 1.586 178.208 176.600 0.037 0.000 0.989 128 E CA 0.706 57.084 56.400 -0.036 0.000 0.824 128 E CB 0.024 29.681 29.700 -0.071 0.000 0.756 128 E HN 0.267 nan 8.360 nan 0.000 0.477 129 D N 1.047 121.478 120.400 0.053 0.000 2.149 129 D HA -0.116 4.521 4.640 -0.005 0.000 0.201 129 D C 0.612 177.087 176.300 0.292 0.000 0.972 129 D CA 0.621 54.663 54.000 0.070 0.000 0.835 129 D CB 0.098 40.866 40.800 -0.054 0.000 0.966 129 D HN -0.081 nan 8.370 nan 0.000 0.476 130 E N -0.509 119.849 120.200 0.262 0.000 2.392 130 E HA -0.038 4.309 4.350 -0.005 0.000 0.264 130 E C 0.842 177.411 176.600 -0.051 0.000 1.024 130 E CA 0.323 56.833 56.400 0.183 0.000 0.903 130 E CB 0.351 30.109 29.700 0.097 0.000 0.963 130 E HN 0.403 nan 8.360 nan 0.000 0.432 131 H N 1.365 120.201 119.070 -0.389 0.000 3.046 131 H HA 0.141 4.694 4.556 -0.004 0.000 0.262 131 H C 1.080 176.167 175.328 -0.401 0.000 1.044 131 H CA 0.741 56.342 56.048 -0.745 0.000 1.209 131 H CB -0.046 28.764 29.762 -1.587 0.000 1.507 131 H HN 0.405 nan 8.280 nan 0.000 0.507 132 S N 0.924 116.179 115.700 -0.742 0.000 2.447 132 S HA -0.009 4.458 4.470 -0.005 0.000 0.233 132 S C 1.846 176.436 174.600 -0.017 0.000 1.006 132 S CA 0.674 58.573 58.200 -0.501 0.000 0.957 132 S CB -0.433 62.472 63.200 -0.492 0.000 0.773 132 S HN 0.366 nan 8.310 nan 0.000 0.507 133 I N 0.966 121.552 120.570 0.026 0.000 2.628 133 I HA 0.136 4.303 4.170 -0.005 0.000 0.255 133 I C 1.671 177.909 176.117 0.201 0.000 1.119 133 I CA 0.190 61.609 61.300 0.198 0.000 1.448 133 I CB -0.190 37.933 38.000 0.205 0.000 1.133 133 I HN 0.372 nan 8.210 nan 0.000 0.438 137 L N 1.072 122.380 121.223 0.141 0.000 2.068 137 L HA 0.010 4.347 4.340 -0.005 0.000 0.204 137 L C -0.593 176.259 176.870 -0.030 0.000 1.076 137 L CA 1.018 55.908 54.840 0.083 0.000 0.753 137 L CB -1.362 40.747 42.059 0.083 0.000 0.910 137 L HN 0.082 nan 8.230 nan 0.000 0.439 138 P HA -0.195 nan 4.420 nan 0.000 0.216 138 P C 1.432 178.633 177.300 -0.165 0.000 1.153 138 P CA 1.484 64.482 63.100 -0.170 0.000 0.848 138 P CB -0.038 31.517 31.700 -0.242 0.000 0.787 139 Y N -0.206 119.971 120.300 -0.204 0.000 2.181 139 Y HA -0.210 4.338 4.550 -0.004 0.000 0.288 139 Y C 2.448 178.053 175.900 -0.493 0.000 1.146 139 Y CA 1.765 59.554 58.100 -0.518 0.000 1.164 139 Y CB -0.896 36.888 38.460 -1.126 0.000 0.982 139 Y HN -0.053 nan 8.280 nan 0.000 0.515 140 T N -0.293 114.196 114.554 -0.108 0.000 2.674 140 T HA -0.249 4.098 4.350 -0.005 0.000 0.265 140 T C 2.139 176.855 174.700 0.027 0.000 1.039 140 T CA 1.282 63.424 62.100 0.069 0.000 1.150 140 T CB -0.738 68.239 68.868 0.180 0.000 0.864 140 T HN 0.464 nan 8.240 nan 0.000 0.427 141 A N 1.820 124.633 122.820 -0.012 0.000 1.903 141 A HA -0.237 4.081 4.320 -0.005 0.000 0.219 141 A C 2.179 179.795 177.584 0.054 0.000 1.191 141 A CA 2.411 54.373 52.037 -0.126 0.000 0.638 141 A CB -0.616 18.052 19.000 -0.555 0.000 0.823 141 A HN 0.397 nan 8.150 nan 0.000 0.451 142 K N 0.279 120.671 120.400 -0.013 0.000 2.026 142 K HA 0.113 4.430 4.320 -0.005 0.000 0.208 142 K C 1.183 177.834 176.600 0.084 0.000 1.048 142 K CA 1.125 57.430 56.287 0.031 0.000 0.929 142 K CB -0.876 31.572 32.500 -0.087 0.000 0.713 142 K HN 0.492 nan 8.250 nan 0.000 0.439 146 S N -0.251 115.495 115.700 0.078 0.000 2.507 146 S HA -0.075 4.392 4.470 -0.005 0.000 0.235 146 S C 0.748 175.240 174.600 -0.181 0.000 0.988 146 S CA 1.142 59.330 58.200 -0.020 0.000 0.944 146 S CB -0.265 62.955 63.200 0.034 0.000 0.762 146 S HN 0.337 nan 8.310 nan 0.000 0.526 147 H N 0.587 119.690 119.070 0.055 0.000 2.676 147 H HA 0.321 4.874 4.556 -0.004 0.000 0.238 147 H C 1.148 176.595 175.328 0.198 0.000 1.276 147 H CA -0.354 55.748 56.048 0.090 0.000 0.983 147 H CB 0.486 30.296 29.762 0.080 0.000 2.000 147 H HN 0.524 nan 8.280 nan 0.000 0.584 148 K N -0.424 120.073 120.400 0.162 0.000 2.362 148 K HA -0.090 4.227 4.320 -0.005 0.000 0.200 148 K C 0.052 176.680 176.600 0.046 0.000 1.046 148 K CA 1.525 57.897 56.287 0.143 0.000 0.952 148 K CB 0.318 32.517 32.500 -0.502 0.000 0.753 148 K HN 0.129 nan 8.250 nan 0.000 0.466 149 D N 1.098 121.511 120.400 0.022 0.000 2.349 149 D HA 0.014 4.651 4.640 -0.005 0.000 0.214 149 D C 0.357 176.668 176.300 0.018 0.000 1.063 149 D CA 0.417 54.395 54.000 -0.035 0.000 0.847 149 D CB 0.617 41.386 40.800 -0.052 0.000 0.933 149 D HN 0.440 nan 8.370 nan 0.000 0.513 150 E N -0.229 120.062 120.200 0.152 0.000 2.548 150 E HA 0.144 4.491 4.350 -0.005 0.000 0.206 150 E C -0.185 176.556 176.600 0.234 0.000 1.005 150 E CA -0.299 56.203 56.400 0.171 0.000 0.951 150 E CB 0.546 30.381 29.700 0.224 0.000 1.035 150 E HN 0.199 nan 8.360 nan 0.000 0.470 151 F N -0.822 119.157 119.950 0.049 0.000 2.613 151 F HA 0.673 5.197 4.527 -0.005 0.000 0.314 151 F C -0.523 175.278 175.800 0.002 0.000 1.075 151 F CA -1.005 57.014 58.000 0.032 0.000 0.945 151 F CB 1.308 40.342 39.000 0.056 0.000 1.310 151 F HN -0.248 nan 8.300 nan 0.000 0.467 152 T N 0.717 115.281 114.554 0.017 0.000 2.916 152 T HA 0.783 5.130 4.350 -0.005 0.000 0.292 152 T C -0.500 174.170 174.700 -0.050 0.000 1.055 152 T CA -0.775 61.233 62.100 -0.155 0.000 1.009 152 T CB 1.963 70.734 68.868 -0.162 0.000 1.118 152 T HN 1.005 nan 8.240 nan 0.000 0.497 153 I N -1.195 119.258 120.570 -0.196 0.000 2.750 153 I HA 0.694 4.861 4.170 -0.005 0.000 0.308 153 I C -1.008 174.843 176.117 -0.444 0.000 1.016 153 I CA -1.628 59.535 61.300 -0.229 0.000 1.098 153 I CB 1.664 39.563 38.000 -0.170 0.000 1.279 153 I HN 0.475 nan 8.210 nan 0.000 0.454 154 I N 3.757 124.022 120.570 -0.510 0.000 2.595 154 I HA 0.388 4.555 4.170 -0.005 0.000 0.275 154 I C -2.593 173.374 176.117 -0.250 0.000 1.092 154 I CA -1.754 59.228 61.300 -0.531 0.000 1.145 154 I CB 0.533 37.855 38.000 -1.131 0.000 1.276 154 I HN 0.325 nan 8.210 nan 0.000 0.497 155 P HA 0.267 nan 4.420 nan 0.000 0.281 155 P C -0.400 176.980 177.300 0.134 0.000 1.252 155 P CA -0.165 62.918 63.100 -0.029 0.000 0.778 155 P CB 1.506 33.131 31.700 -0.124 0.000 0.895 156 V N 4.876 124.865 119.914 0.125 0.000 2.525 156 V HA 0.231 4.348 4.120 -0.005 0.000 0.299 156 V C -0.087 176.093 176.094 0.144 0.000 1.034 156 V CA -0.805 61.598 62.300 0.172 0.000 0.863 156 V CB 1.863 33.824 31.823 0.230 0.000 0.999 156 V HN 0.368 nan 8.190 nan 0.000 0.423 157 L N 6.647 127.961 121.223 0.152 0.000 2.281 157 L HA 0.516 4.853 4.340 -0.005 0.000 0.285 157 L C -0.261 176.643 176.870 0.056 0.000 1.074 157 L CA 0.450 55.349 54.840 0.098 0.000 0.817 157 L CB 1.228 43.349 42.059 0.102 0.000 1.168 157 L HN 0.483 nan 8.230 nan 0.000 0.434 158 V N 6.197 126.116 119.914 0.009 0.000 2.370 158 V HA 0.636 4.753 4.120 -0.005 0.000 0.279 158 V C 0.880 176.933 176.094 -0.068 0.000 1.029 158 V CA -0.153 62.116 62.300 -0.051 0.000 0.870 158 V CB 0.680 32.491 31.823 -0.021 0.000 0.984 158 V HN 0.917 nan 8.190 nan 0.000 0.451 159 G N 2.981 111.711 108.800 -0.117 0.000 2.543 159 G HA2 0.536 4.493 3.960 -0.005 0.000 0.267 159 G HA3 0.536 4.493 3.960 -0.005 0.000 0.267 159 G C 0.269 175.013 174.900 -0.259 0.000 1.406 159 G CA -0.207 44.814 45.100 -0.131 0.000 1.048 159 G HN 1.008 nan 8.290 nan 0.000 0.548 160 A N 0.108 122.753 122.820 -0.292 0.000 2.981 160 A HA 0.473 4.790 4.320 -0.005 0.000 0.280 160 A C 0.434 177.650 177.584 -0.612 0.000 1.743 160 A CA -0.205 51.504 52.037 -0.548 0.000 1.430 160 A CB -1.098 17.777 19.000 -0.209 0.000 1.085 160 A HN 0.412 nan 8.150 nan 0.000 0.597 161 L N 2.090 122.809 121.223 -0.839 0.000 2.380 161 L HA 0.211 4.548 4.340 -0.005 0.000 0.273 161 L C 1.274 178.057 176.870 -0.145 0.000 1.138 161 L CA -0.386 54.269 54.840 -0.309 0.000 0.832 161 L CB 0.880 42.875 42.059 -0.107 0.000 1.124 161 L HN 0.742 nan 8.230 nan 0.000 0.454 162 S N 1.025 116.707 115.700 -0.031 0.000 2.580 162 S HA 0.026 4.493 4.470 -0.005 0.000 0.266 162 S C 0.876 175.520 174.600 0.074 0.000 1.354 162 S CA -0.508 57.709 58.200 0.028 0.000 1.008 162 S CB 0.879 64.089 63.200 0.016 0.000 0.898 162 S HN 0.704 nan 8.310 nan 0.000 0.555 163 E N 1.089 121.333 120.200 0.074 0.000 2.130 163 E HA -0.140 4.207 4.350 -0.005 0.000 0.196 163 E C 2.168 178.807 176.600 0.065 0.000 0.998 163 E CA 1.567 58.013 56.400 0.077 0.000 0.806 163 E CB -0.267 29.465 29.700 0.052 0.000 0.738 163 E HN 0.684 nan 8.360 nan 0.000 0.459 164 S N 0.293 116.018 115.700 0.041 0.000 2.368 164 S HA -0.117 4.350 4.470 -0.005 0.000 0.225 164 S C 1.746 176.362 174.600 0.028 0.000 1.030 164 S CA 0.849 59.062 58.200 0.020 0.000 0.999 164 S CB 0.006 63.206 63.200 -0.001 0.000 0.844 164 S HN 0.149 nan 8.310 nan 0.000 0.459 165 K N 1.139 121.576 120.400 0.062 0.000 2.097 165 K HA -0.015 4.302 4.320 -0.005 0.000 0.205 165 K C 2.005 178.762 176.600 0.262 0.000 1.050 165 K CA 0.872 57.243 56.287 0.139 0.000 0.938 165 K CB -0.272 32.346 32.500 0.197 0.000 0.718 165 K HN 0.491 nan 8.250 nan 0.000 0.442 166 E N 0.914 121.234 120.200 0.200 0.000 2.077 166 E HA -0.211 4.136 4.350 -0.005 0.000 0.193 166 E C 2.169 178.873 176.600 0.173 0.000 0.989 166 E CA 1.191 57.719 56.400 0.212 0.000 0.800 166 E CB -0.003 29.806 29.700 0.183 0.000 0.746 166 E HN 0.362 nan 8.360 nan 0.000 0.452 167 Q N 0.554 120.418 119.800 0.106 0.000 2.079 167 Q HA -0.174 4.163 4.340 -0.005 0.000 0.200 167 Q C 2.026 178.044 176.000 0.030 0.000 0.974 167 Q CA 1.267 57.106 55.803 0.059 0.000 0.840 167 Q CB -0.029 28.727 28.738 0.028 0.000 0.898 167 Q HN 0.291 nan 8.270 nan 0.000 0.430 168 E N -0.015 120.179 120.200 -0.010 0.000 2.072 168 E HA -0.143 4.204 4.350 -0.005 0.000 0.191 168 E C 1.599 178.086 176.600 -0.188 0.000 0.985 168 E CA 0.930 57.247 56.400 -0.138 0.000 0.801 168 E CB -0.020 29.532 29.700 -0.246 0.000 0.750 168 E HN 0.250 nan 8.360 nan 0.000 0.452 169 F N 0.351 120.287 119.950 -0.024 0.000 2.259 169 F HA 0.023 4.546 4.527 -0.005 0.000 0.298 169 F C 2.345 178.229 175.800 0.140 0.000 1.088 169 F CA 1.011 59.017 58.000 0.011 0.000 1.358 169 F CB -0.711 38.359 39.000 0.117 0.000 1.040 169 F HN 0.061 nan 8.300 nan 0.000 0.505 170 G N 0.016 108.986 108.800 0.283 0.000 2.491 170 G HA2 -0.354 3.603 3.960 -0.005 0.000 0.218 170 G HA3 -0.354 3.603 3.960 -0.005 0.000 0.218 170 G C 1.729 176.691 174.900 0.102 0.000 1.180 170 G CA 1.179 46.388 45.100 0.181 0.000 0.774 170 G HN 0.288 nan 8.290 nan 0.000 0.562 171 K N -0.323 120.099 120.400 0.037 0.000 2.063 171 K HA -0.045 4.273 4.320 -0.005 0.000 0.208 171 K C 2.475 179.061 176.600 -0.024 0.000 1.048 171 K CA 1.259 57.538 56.287 -0.013 0.000 0.928 171 K CB -0.286 32.188 32.500 -0.043 0.000 0.713 171 K HN 0.260 nan 8.250 nan 0.000 0.442 172 L N 0.288 121.478 121.223 -0.055 0.000 2.012 172 L HA -0.135 4.203 4.340 -0.005 0.000 0.210 172 L C 1.831 178.724 176.870 0.038 0.000 1.073 172 L CA 1.727 56.516 54.840 -0.084 0.000 0.748 172 L CB -0.383 41.539 42.059 -0.228 0.000 0.891 172 L HN 0.127 nan 8.230 nan 0.000 0.431 173 F N -1.148 118.940 119.950 0.231 0.000 2.558 173 F HA -0.024 4.499 4.527 -0.007 0.000 0.298 173 F C 2.708 178.519 175.800 0.018 0.000 1.119 173 F CA 0.991 59.154 58.000 0.271 0.000 1.451 173 F CB -1.035 38.084 39.000 0.199 0.000 1.091 173 F HN 0.078 nan 8.300 nan 0.000 0.563 174 S N 0.891 116.642 115.700 0.085 0.000 2.380 174 S HA -0.322 4.145 4.470 -0.005 0.000 0.229 174 S C 2.288 176.849 174.600 -0.065 0.000 1.050 174 S CA 2.287 60.462 58.200 -0.042 0.000 1.100 174 S CB -0.372 62.803 63.200 -0.041 0.000 0.984 174 S HN 0.577 nan 8.310 nan 0.000 0.434 175 K N -0.726 119.611 120.400 -0.106 0.000 2.209 175 K HA -0.144 4.173 4.320 -0.005 0.000 0.204 175 K C 1.655 178.155 176.600 -0.166 0.000 1.048 175 K CA 1.782 57.957 56.287 -0.187 0.000 0.940 175 K CB -0.525 31.791 32.500 -0.306 0.000 0.729 175 K HN 0.526 nan 8.250 nan 0.000 0.451 176 Y N 0.672 121.035 120.300 0.104 0.000 2.314 176 Y HA -0.026 4.521 4.550 -0.004 0.000 0.294 176 Y C 2.212 178.199 175.900 0.146 0.000 1.119 176 Y CA 0.111 58.313 58.100 0.171 0.000 1.179 176 Y CB -0.084 38.488 38.460 0.187 0.000 1.025 176 Y HN -0.024 nan 8.280 nan 0.000 0.541 177 L N 0.426 121.689 121.223 0.067 0.000 2.191 177 L HA -0.135 4.202 4.340 -0.005 0.000 0.212 177 L C 2.255 179.115 176.870 -0.017 0.000 1.103 177 L CA 1.717 56.480 54.840 -0.128 0.000 0.769 177 L CB -0.750 41.029 42.059 -0.468 0.000 0.908 177 L HN 0.160 nan 8.230 nan 0.000 0.438 178 A N -1.583 121.232 122.820 -0.009 0.000 2.119 178 A HA -0.108 4.209 4.320 -0.005 0.000 0.217 178 A C 0.944 178.548 177.584 0.033 0.000 1.153 178 A CA 0.697 52.730 52.037 -0.006 0.000 0.692 178 A CB -0.646 18.340 19.000 -0.025 0.000 0.799 178 A HN 0.472 nan 8.150 nan 0.000 0.458 179 D N -0.558 119.895 120.400 0.087 0.000 2.295 179 D HA 0.295 4.932 4.640 -0.005 0.000 0.248 179 D C -1.966 174.399 176.300 0.108 0.000 1.154 179 D CA -2.278 51.788 54.000 0.109 0.000 0.857 179 D CB 1.360 42.263 40.800 0.172 0.000 1.117 179 D HN -0.020 nan 8.370 nan 0.000 0.468 180 P HA -0.041 nan 4.420 nan 0.000 0.225 180 P C 0.873 178.214 177.300 0.068 0.000 1.148 180 P CA 0.637 63.772 63.100 0.058 0.000 0.779 180 P CB 0.342 32.065 31.700 0.038 0.000 0.780 181 S N -1.595 114.160 115.700 0.092 0.000 2.522 181 S HA 0.037 4.504 4.470 -0.005 0.000 0.227 181 S C 0.859 175.537 174.600 0.129 0.000 0.986 181 S CA 0.384 58.641 58.200 0.095 0.000 0.929 181 S CB -0.590 62.672 63.200 0.103 0.000 0.769 181 S HN 0.220 nan 8.310 nan 0.000 0.529 182 N N 1.176 119.981 118.700 0.175 0.000 2.492 182 N HA 0.614 5.351 4.740 -0.005 0.000 0.289 182 N C -0.972 174.660 175.510 0.204 0.000 1.133 182 N CA -0.514 52.680 53.050 0.241 0.000 0.961 182 N CB 1.434 40.145 38.487 0.374 0.000 1.186 182 N HN 0.097 nan 8.380 nan 0.000 0.493 183 L N 0.905 122.246 121.223 0.196 0.000 2.436 183 L HA 0.560 4.897 4.340 -0.005 0.000 0.268 183 L C -1.771 175.165 176.870 0.110 0.000 0.974 183 L CA -0.455 54.477 54.840 0.152 0.000 0.826 183 L CB 1.040 43.134 42.059 0.058 0.000 1.291 183 L HN 0.400 nan 8.230 nan 0.000 0.406 184 F N 4.961 124.910 119.950 -0.000 0.000 2.361 184 F HA 0.512 5.038 4.527 -0.001 0.000 0.364 184 F C 0.046 175.813 175.800 -0.055 0.000 1.120 184 F CA -0.705 57.276 58.000 -0.032 0.000 1.102 184 F CB 1.653 40.578 39.000 -0.126 0.000 1.183 184 F HN 0.158 nan 8.300 nan 0.000 0.476 185 V N 5.481 125.402 119.914 0.012 0.000 2.406 185 V HA 0.277 4.394 4.120 -0.005 0.000 0.272 185 V C -0.152 175.902 176.094 -0.066 0.000 1.043 185 V CA -0.637 61.614 62.300 -0.083 0.000 0.915 185 V CB 1.252 32.989 31.823 -0.143 0.000 0.988 185 V HN 0.398 nan 8.190 nan 0.000 0.466 186 V N 4.425 124.316 119.914 -0.039 0.000 2.384 186 V HA 0.369 4.486 4.120 -0.005 0.000 0.287 186 V C 0.305 176.420 176.094 0.035 0.000 1.020 186 V CA -0.154 62.156 62.300 0.016 0.000 0.850 186 V CB 1.859 33.710 31.823 0.047 0.000 0.987 186 V HN 0.853 nan 8.190 nan 0.000 0.436 187 S N 3.824 119.582 115.700 0.096 0.000 2.457 187 S HA 0.719 5.186 4.470 -0.005 0.000 0.289 187 S C -0.331 174.505 174.600 0.394 0.000 1.163 187 S CA -0.156 58.238 58.200 0.324 0.000 1.078 187 S CB 0.905 64.374 63.200 0.448 0.000 0.987 187 S HN 0.874 nan 8.310 nan 0.000 0.482 188 S N 3.372 119.330 115.700 0.431 0.000 2.556 188 S HA 0.390 4.857 4.470 -0.005 0.000 0.280 188 S C -2.116 172.592 174.600 0.179 0.000 1.141 188 S CA -0.779 57.590 58.200 0.283 0.000 0.883 188 S CB 0.972 64.231 63.200 0.098 0.000 1.103 188 S HN 0.733 nan 8.310 nan 0.000 0.453 189 D N 1.762 122.187 120.400 0.042 0.000 2.326 189 D HA 0.621 5.258 4.640 -0.005 0.000 0.251 189 D C -0.186 176.159 176.300 0.076 0.000 1.023 189 D CA -0.159 53.916 54.000 0.125 0.000 0.966 189 D CB 0.596 41.423 40.800 0.045 0.000 1.156 189 D HN 0.306 nan 8.370 nan 0.000 0.494 190 F N -0.327 119.623 119.950 0.000 0.000 2.690 190 F HA 0.230 4.753 4.527 -0.006 0.000 0.332 190 F C 0.845 176.633 175.800 -0.019 0.000 1.215 190 F CA -0.956 57.063 58.000 0.033 0.000 1.086 190 F CB 0.101 39.130 39.000 0.048 0.000 1.828 190 F HN 0.203 nan 8.300 nan 0.000 0.519 191 C N 2.907 122.338 119.300 0.218 0.000 2.298 191 C HA -0.047 4.411 4.460 -0.005 0.000 0.395 191 C C 0.085 175.040 174.990 -0.058 0.000 1.526 191 C CA -0.010 59.092 59.018 0.141 0.000 1.458 191 C CB -2.106 25.798 27.740 0.274 0.000 2.506 191 C HN 0.436 nan 8.230 nan 0.000 0.604 192 H N 4.897 123.836 119.070 -0.220 0.000 2.690 192 H HA 0.217 4.770 4.556 -0.005 0.000 0.289 192 H C -0.474 174.800 175.328 -0.089 0.000 1.089 192 H CA -0.147 55.560 56.048 -0.568 0.000 1.299 192 H CB 0.521 29.511 29.762 -1.286 0.000 1.405 192 H HN 0.838 nan 8.280 nan 0.000 0.463 193 W N 3.335 124.734 121.300 0.164 0.000 2.478 193 W HA 0.461 5.117 4.660 -0.006 0.000 0.318 193 W C -0.199 176.635 176.519 0.525 0.000 1.062 193 W CA 0.262 57.851 57.345 0.407 0.000 1.210 193 W CB 1.552 31.173 29.460 0.268 0.000 1.325 193 W HN 0.855 nan 8.180 nan 0.000 0.496 194 G N 3.427 112.159 108.800 -0.113 0.000 2.317 194 G HA2 -0.167 3.790 3.960 -0.005 0.000 0.445 194 G HA3 -0.167 3.790 3.960 -0.005 0.000 0.445 194 G C -0.040 174.771 174.900 -0.148 0.000 1.486 194 G CA -0.307 44.707 45.100 -0.143 0.000 0.991 194 G HN 0.602 nan 8.290 nan 0.000 0.660 195 Q N -0.092 119.615 119.800 -0.155 0.000 2.152 195 Q HA -0.243 4.094 4.340 -0.005 0.000 0.206 195 Q C 2.601 178.536 176.000 -0.108 0.000 0.985 195 Q CA 2.509 58.248 55.803 -0.105 0.000 0.863 195 Q CB -0.107 28.597 28.738 -0.056 0.000 0.904 195 Q HN 0.662 nan 8.270 nan 0.000 0.422 196 R N -1.204 119.176 120.500 -0.200 0.000 2.237 196 R HA -0.091 4.246 4.340 -0.005 0.000 0.219 196 R C 0.805 176.873 176.300 -0.386 0.000 1.080 196 R CA 1.595 57.491 56.100 -0.340 0.000 0.995 196 R CB -0.265 29.732 30.300 -0.505 0.000 0.875 196 R HN 0.232 nan 8.270 nan 0.000 0.462 197 F N 0.288 120.263 119.950 0.041 0.000 2.661 197 F HA 0.435 4.960 4.527 -0.004 0.000 0.306 197 F C 0.077 175.910 175.800 0.055 0.000 1.094 197 F CA -0.929 57.110 58.000 0.065 0.000 1.254 197 F CB 0.426 39.502 39.000 0.127 0.000 1.040 197 F HN -0.188 nan 8.300 nan 0.000 0.562 198 R N 0.199 120.780 120.500 0.134 0.000 3.502 198 R HA -0.272 4.065 4.340 -0.005 0.000 0.266 198 R C -1.239 175.147 176.300 0.144 0.000 1.077 198 R CA 0.515 56.665 56.100 0.083 0.000 0.718 198 R CB -2.157 28.184 30.300 0.068 0.000 1.120 198 R HN 0.443 nan 8.270 nan 0.000 0.457 199 Y N -0.371 119.898 120.300 -0.052 0.000 2.315 199 Y HA 0.293 4.840 4.550 -0.005 0.000 0.324 199 Y C -0.234 175.412 175.900 -0.424 0.000 1.062 199 Y CA -0.440 57.608 58.100 -0.087 0.000 1.159 199 Y CB 1.530 40.007 38.460 0.028 0.000 1.145 199 Y HN 0.105 nan 8.280 nan 0.000 0.442 200 S N 3.846 119.099 115.700 -0.744 0.000 3.073 200 S HA 0.128 4.595 4.470 -0.005 0.000 0.252 200 S C -0.703 173.913 174.600 0.026 0.000 0.953 200 S CA -0.439 57.310 58.200 -0.751 0.000 1.105 200 S CB -0.671 62.250 63.200 -0.466 0.000 1.070 200 S HN 0.559 nan 8.310 nan 0.000 0.574 201 Y N 2.699 122.794 120.300 -0.342 0.000 2.895 201 Y HA 0.302 4.850 4.550 -0.003 0.000 0.334 201 Y C -0.608 175.620 175.900 0.545 0.000 1.261 201 Y CA 0.296 58.434 58.100 0.063 0.000 1.560 201 Y CB 0.118 38.539 38.460 -0.064 0.000 1.253 201 Y HN 0.502 nan 8.280 nan 0.000 0.582 202 Y N 6.459 126.451 120.300 -0.513 0.000 2.330 202 Y HA 0.270 4.817 4.550 -0.005 0.000 0.324 202 Y C -1.683 173.878 175.900 -0.565 0.000 1.093 202 Y CA -1.964 55.919 58.100 -0.362 0.000 1.103 202 Y CB 0.893 39.399 38.460 0.078 0.000 1.183 202 Y HN 0.674 nan 8.280 nan 0.000 0.433 203 D N 5.056 125.016 120.400 -0.734 0.000 2.428 203 D HA 0.189 4.826 4.640 -0.005 0.000 0.221 203 D C 0.515 176.350 176.300 -0.776 0.000 1.123 203 D CA 0.056 53.697 54.000 -0.599 0.000 0.869 203 D CB 0.947 41.615 40.800 -0.220 0.000 1.032 203 D HN 0.832 nan 8.370 nan 0.000 0.506 204 E N 1.218 120.876 120.200 -0.904 0.000 2.267 204 E HA -0.173 4.174 4.350 -0.005 0.000 0.197 204 E C 1.731 178.130 176.600 -0.335 0.000 0.998 204 E CA 0.913 56.892 56.400 -0.700 0.000 0.830 204 E CB 0.165 29.624 29.700 -0.403 0.000 0.751 204 E HN 0.543 nan 8.360 nan 0.000 0.491 205 S N 0.733 116.269 115.700 -0.273 0.000 2.447 205 S HA -0.140 4.327 4.470 -0.005 0.000 0.233 205 S C 1.797 176.272 174.600 -0.208 0.000 1.006 205 S CA 0.639 58.724 58.200 -0.191 0.000 0.957 205 S CB 0.039 63.147 63.200 -0.153 0.000 0.773 205 S HN 0.127 nan 8.310 nan 0.000 0.507 206 Q N 1.162 120.812 119.800 -0.250 0.000 2.432 206 Q HA 0.329 4.666 4.340 -0.005 0.000 0.205 206 Q C 1.511 177.397 176.000 -0.190 0.000 0.945 206 Q CA 0.779 56.436 55.803 -0.243 0.000 0.924 206 Q CB -0.162 28.426 28.738 -0.250 0.000 1.016 206 Q HN 0.744 nan 8.270 nan 0.000 0.503 207 G N 0.895 109.604 108.800 -0.153 0.000 2.501 207 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.213 207 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.213 207 G C -0.754 174.093 174.900 -0.088 0.000 1.158 207 G CA -0.504 44.517 45.100 -0.131 0.000 1.079 207 G HN 0.236 nan 8.290 nan 0.000 0.586 208 E N 0.063 120.111 120.200 -0.254 0.000 2.422 208 E HA 0.344 4.691 4.350 -0.005 0.000 0.260 208 E C 1.693 178.025 176.600 -0.448 0.000 1.108 208 E CA 0.097 56.283 56.400 -0.356 0.000 0.943 208 E CB 0.800 30.228 29.700 -0.453 0.000 0.961 208 E HN 0.372 nan 8.360 nan 0.000 0.443 209 I N 1.223 121.409 120.570 -0.641 0.000 2.151 209 I HA -0.378 3.789 4.170 -0.005 0.000 0.243 209 I C 2.289 178.063 176.117 -0.572 0.000 1.080 209 I CA 1.579 62.355 61.300 -0.873 0.000 1.339 209 I CB -0.506 36.713 38.000 -1.302 0.000 1.039 209 I HN 0.673 nan 8.210 nan 0.000 0.409 210 Y N 0.805 120.863 120.300 -0.403 0.000 2.274 210 Y HA -0.110 4.437 4.550 -0.005 0.000 0.290 210 Y C 2.461 178.286 175.900 -0.126 0.000 1.145 210 Y CA 0.745 58.694 58.100 -0.251 0.000 1.203 210 Y CB -0.762 37.590 38.460 -0.179 0.000 0.984 210 Y HN -0.086 nan 8.280 nan 0.000 0.533 211 R N 0.680 120.759 120.500 -0.702 0.000 2.075 211 R HA -0.131 4.206 4.340 -0.005 0.000 0.232 211 R C 2.666 178.874 176.300 -0.155 0.000 1.126 211 R CA 1.265 57.128 56.100 -0.395 0.000 0.963 211 R CB -1.201 28.804 30.300 -0.491 0.000 0.858 211 R HN 0.529 nan 8.270 nan 0.000 0.435 212 S N 0.754 116.371 115.700 -0.138 0.000 2.368 212 S HA -0.074 4.393 4.470 -0.005 0.000 0.225 212 S C 2.098 176.735 174.600 0.063 0.000 1.030 212 S CA 0.884 59.079 58.200 -0.009 0.000 0.999 212 S CB -0.137 63.112 63.200 0.082 0.000 0.844 212 S HN 0.232 nan 8.310 nan 0.000 0.459 213 I N 1.416 121.980 120.570 -0.010 0.000 2.163 213 I HA -0.179 3.988 4.170 -0.005 0.000 0.243 213 I C 2.740 178.932 176.117 0.125 0.000 1.085 213 I CA 1.856 63.208 61.300 0.088 0.000 1.347 213 I CB -0.465 37.546 38.000 0.018 0.000 1.044 213 I HN 0.490 nan 8.210 nan 0.000 0.408 214 E N 0.470 120.723 120.200 0.088 0.000 2.058 214 E HA -0.338 4.009 4.350 -0.005 0.000 0.194 214 E C 2.209 178.732 176.600 -0.127 0.000 0.997 214 E CA 1.736 58.118 56.400 -0.031 0.000 0.801 214 E CB -0.118 29.594 29.700 0.019 0.000 0.746 214 E HN 0.535 nan 8.360 nan 0.000 0.450 215 H N 0.437 119.438 119.070 -0.115 0.000 2.387 215 H HA -0.092 4.462 4.556 -0.004 0.000 0.299 215 H C 2.115 177.397 175.328 -0.075 0.000 1.099 215 H CA 1.724 57.708 56.048 -0.107 0.000 1.315 215 H CB -0.183 29.535 29.762 -0.073 0.000 1.380 215 H HN 0.180 nan 8.280 nan 0.000 0.513 216 L N -0.044 121.198 121.223 0.031 0.000 2.056 216 L HA -0.161 4.176 4.340 -0.005 0.000 0.207 216 L C 1.444 178.351 176.870 0.063 0.000 1.078 216 L CA 1.994 56.857 54.840 0.037 0.000 0.749 216 L CB -0.345 41.846 42.059 0.221 0.000 0.901 216 L HN 0.392 nan 8.230 nan 0.000 0.433 217 D N -0.019 120.403 120.400 0.036 0.000 2.123 217 D HA -0.077 4.560 4.640 -0.005 0.000 0.200 217 D C 1.079 177.232 176.300 -0.244 0.000 0.976 217 D CA 0.760 54.782 54.000 0.038 0.000 0.831 217 D CB 0.180 41.003 40.800 0.038 0.000 0.974 217 D HN 0.310 nan 8.370 nan 0.000 0.469 223 I N 2.676 123.192 120.570 -0.089 0.000 2.179 223 I HA -0.110 4.057 4.170 -0.005 0.000 0.242 223 I C 2.211 178.296 176.117 -0.054 0.000 1.088 223 I CA 1.665 62.934 61.300 -0.051 0.000 1.357 223 I CB -0.376 37.599 38.000 -0.042 0.000 1.051 223 I HN 0.267 nan 8.210 nan 0.000 0.409 224 I N 0.657 121.162 120.570 -0.108 0.000 2.264 224 I HA -0.309 3.858 4.170 -0.005 0.000 0.248 224 I C 2.291 178.296 176.117 -0.188 0.000 1.111 224 I CA 1.556 62.706 61.300 -0.250 0.000 1.382 224 I CB -0.439 37.377 38.000 -0.306 0.000 1.060 224 I HN 0.262 nan 8.210 nan 0.000 0.418 225 E N 0.237 120.426 120.200 -0.019 0.000 2.265 225 E HA -0.211 4.136 4.350 -0.005 0.000 0.196 225 E C 1.870 178.488 176.600 0.029 0.000 0.996 225 E CA 0.642 57.082 56.400 0.067 0.000 0.832 225 E CB -0.002 29.782 29.700 0.140 0.000 0.756 225 E HN 0.480 nan 8.360 nan 0.000 0.491 226 Q N -0.145 119.653 119.800 -0.004 0.000 2.451 226 Q HA 0.079 4.416 4.340 -0.005 0.000 0.206 226 Q C 0.647 176.639 176.000 -0.014 0.000 0.947 226 Q CA 0.184 55.986 55.803 -0.002 0.000 0.937 226 Q CB 0.203 28.941 28.738 -0.001 0.000 1.025 226 Q HN 0.324 nan 8.270 nan 0.000 0.511 227 L N 1.650 122.847 121.223 -0.044 0.000 3.608 227 L HA -0.205 4.132 4.340 -0.005 0.000 0.422 227 L C -0.339 176.506 176.870 -0.041 0.000 1.260 227 L CA 0.263 55.067 54.840 -0.060 0.000 0.889 227 L CB -1.428 40.609 42.059 -0.036 0.000 1.821 227 L HN 0.107 nan 8.230 nan 0.000 0.884 228 D N 0.545 120.928 120.400 -0.028 0.000 2.420 228 D HA 0.309 4.946 4.640 -0.005 0.000 0.255 228 D C -1.212 175.122 176.300 0.057 0.000 1.185 228 D CA -1.694 52.314 54.000 0.014 0.000 0.904 228 D CB 1.548 42.363 40.800 0.024 0.000 1.102 228 D HN -0.048 nan 8.370 nan 0.000 0.534 229 P HA -0.106 nan 4.420 nan 0.000 0.218 229 P C 1.537 178.916 177.300 0.132 0.000 1.149 229 P CA 0.355 63.523 63.100 0.113 0.000 0.817 229 P CB 0.781 32.525 31.700 0.072 0.000 0.785 230 V N 0.457 120.420 119.914 0.083 0.000 2.307 230 V HA -0.167 3.950 4.120 -0.005 0.000 0.245 230 V C 2.976 179.115 176.094 0.074 0.000 1.045 230 V CA 2.357 64.695 62.300 0.063 0.000 1.024 230 V CB -1.529 30.317 31.823 0.038 0.000 0.651 230 V HN 0.230 nan 8.190 nan 0.000 0.449 231 S N -0.614 115.138 115.700 0.087 0.000 2.382 231 S HA -0.205 4.262 4.470 -0.005 0.000 0.228 231 S C 1.926 176.624 174.600 0.163 0.000 1.027 231 S CA 1.725 59.984 58.200 0.097 0.000 0.991 231 S CB -0.434 62.812 63.200 0.078 0.000 0.823 231 S HN 0.532 nan 8.310 nan 0.000 0.469 232 F N 1.969 121.941 119.950 0.036 0.000 2.102 232 F HA 0.012 4.534 4.527 -0.009 0.000 0.298 232 F C 2.742 178.610 175.800 0.113 0.000 1.105 232 F CA 1.702 59.747 58.000 0.075 0.000 1.239 232 F CB -1.190 37.825 39.000 0.026 0.000 0.991 232 F HN 0.279 nan 8.300 nan 0.000 0.474 233 S N 0.173 115.890 115.700 0.028 0.000 2.365 233 S HA -0.284 4.183 4.470 -0.005 0.000 0.225 233 S C 1.885 176.418 174.600 -0.113 0.000 1.039 233 S CA 2.126 60.274 58.200 -0.086 0.000 1.033 233 S CB -0.793 62.408 63.200 0.002 0.000 0.887 233 S HN 0.651 nan 8.310 nan 0.000 0.447 234 N N -0.916 117.761 118.700 -0.038 0.000 2.166 234 N HA -0.154 4.583 4.740 -0.005 0.000 0.186 234 N C 1.714 177.177 175.510 -0.077 0.000 1.019 234 N CA 1.530 54.547 53.050 -0.054 0.000 0.856 234 N CB -0.335 38.145 38.487 -0.010 0.000 0.993 234 N HN 0.624 nan 8.380 nan 0.000 0.426 235 Y N 1.852 122.063 120.300 -0.149 0.000 2.181 235 Y HA -0.094 4.452 4.550 -0.007 0.000 0.288 235 Y C 1.834 177.607 175.900 -0.212 0.000 1.146 235 Y CA 1.168 59.206 58.100 -0.105 0.000 1.164 235 Y CB -0.302 38.145 38.460 -0.022 0.000 0.982 235 Y HN -0.017 nan 8.280 nan 0.000 0.515 236 L N 0.308 121.241 121.223 -0.483 0.000 2.046 236 L HA -0.212 4.125 4.340 -0.005 0.000 0.208 236 L C 2.354 178.872 176.870 -0.586 0.000 1.077 236 L CA 1.806 56.288 54.840 -0.596 0.000 0.747 236 L CB -0.524 41.214 42.059 -0.535 0.000 0.896 236 L HN 0.127 nan 8.230 nan 0.000 0.432 237 K N -0.079 120.052 120.400 -0.448 0.000 2.217 237 K HA -0.171 4.146 4.320 -0.005 0.000 0.202 237 K C 2.111 178.314 176.600 -0.663 0.000 1.051 237 K CA 0.905 56.929 56.287 -0.437 0.000 0.952 237 K CB -0.017 32.360 32.500 -0.205 0.000 0.736 237 K HN 0.200 nan 8.250 nan 0.000 0.453 238 K N 0.039 120.058 120.400 -0.634 0.000 2.044 238 K HA -0.084 4.233 4.320 -0.005 0.000 0.204 238 K C 1.127 177.164 176.600 -0.938 0.000 1.049 238 K CA 1.260 57.106 56.287 -0.735 0.000 0.945 238 K CB 0.168 32.204 32.500 -0.774 0.000 0.724 238 K HN 0.105 nan 8.250 nan 0.000 0.440 239 Y N -1.094 118.817 120.300 -0.649 0.000 2.444 239 Y HA 0.172 4.718 4.550 -0.005 0.000 0.252 239 Y C -0.250 175.473 175.900 -0.295 0.000 1.091 239 Y CA 0.080 57.868 58.100 -0.520 0.000 1.276 239 Y CB 0.326 38.444 38.460 -0.570 0.000 1.170 239 Y HN 0.201 nan 8.280 nan 0.000 0.517 240 H N -0.118 118.855 119.070 -0.163 0.000 2.791 240 H HA -0.241 4.313 4.556 -0.004 0.000 0.302 240 H C 0.250 175.404 175.328 -0.291 0.000 1.198 240 H CA 0.582 56.535 56.048 -0.158 0.000 1.145 240 H CB -1.816 27.939 29.762 -0.011 0.000 1.385 240 H HN 0.427 nan 8.280 nan 0.000 0.409 241 N N 1.085 119.592 118.700 -0.321 0.000 2.407 241 N HA 0.010 4.747 4.740 -0.005 0.000 0.250 241 N C 0.447 175.693 175.510 -0.439 0.000 1.236 241 N CA 0.640 53.450 53.050 -0.400 0.000 0.879 241 N CB 0.597 38.981 38.487 -0.172 0.000 1.088 241 N HN 0.386 nan 8.380 nan 0.000 0.450 242 T N 2.268 116.490 114.554 -0.554 0.000 4.058 242 T HA 0.269 4.616 4.350 -0.005 0.000 0.252 242 T C 0.475 175.072 174.700 -0.171 0.000 1.264 242 T CA -0.360 61.515 62.100 -0.376 0.000 1.094 242 T CB -0.960 67.666 68.868 -0.403 0.000 1.316 242 T HN 0.328 nan 8.240 nan 0.000 0.872 243 I N 1.563 122.024 120.570 -0.181 0.000 2.322 243 I HA 0.137 4.304 4.170 -0.005 0.000 0.292 243 I C 1.506 177.534 176.117 -0.148 0.000 1.060 243 I CA -0.885 60.298 61.300 -0.195 0.000 1.309 243 I CB 0.606 38.440 38.000 -0.278 0.000 1.415 243 I HN 0.519 nan 8.210 nan 0.000 0.492 244 C N 4.268 123.542 119.300 -0.044 0.000 2.398 244 C HA -0.150 4.307 4.460 -0.005 0.000 0.276 244 C C 2.164 177.159 174.990 0.009 0.000 1.222 244 C CA 1.309 60.345 59.018 0.030 0.000 1.746 244 C CB -1.105 26.844 27.740 0.348 0.000 2.039 244 C HN 0.998 nan 8.230 nan 0.000 0.470 245 G N 0.267 109.092 108.800 0.042 0.000 3.609 245 G HA2 0.161 4.118 3.960 -0.005 0.000 0.280 245 G HA3 0.161 4.118 3.960 -0.005 0.000 0.280 245 G C 1.322 176.226 174.900 0.008 0.000 1.155 245 G CA -0.037 45.093 45.100 0.049 0.000 0.876 245 G HN 0.748 nan 8.290 nan 0.000 0.535 246 R N -0.622 119.849 120.500 -0.048 0.000 2.139 246 R HA -0.169 4.168 4.340 -0.005 0.000 0.243 246 R C 1.574 177.868 176.300 -0.009 0.000 1.145 246 R CA 1.463 57.574 56.100 0.019 0.000 0.976 246 R CB -0.682 29.516 30.300 -0.169 0.000 0.866 246 R HN 0.369 nan 8.270 nan 0.000 0.449 247 H N 0.911 120.021 119.070 0.068 0.000 2.333 247 H HA 0.066 4.618 4.556 -0.006 0.000 0.302 247 H C -0.613 174.747 175.328 0.052 0.000 1.075 247 H CA 0.968 57.048 56.048 0.054 0.000 1.348 247 H CB -1.285 28.480 29.762 0.006 0.000 1.393 247 H HN 0.254 nan 8.280 nan 0.000 0.509 248 P HA -0.126 nan 4.420 nan 0.000 0.216 248 P C 1.774 179.102 177.300 0.048 0.000 1.153 248 P CA 1.145 64.294 63.100 0.082 0.000 0.858 248 P CB -0.216 31.524 31.700 0.067 0.000 0.789 249 I N -0.724 119.859 120.570 0.023 0.000 2.208 249 I HA -0.198 3.969 4.170 -0.005 0.000 0.245 249 I C 2.549 178.620 176.117 -0.076 0.000 1.097 249 I CA 1.918 63.162 61.300 -0.093 0.000 1.363 249 I CB -1.277 36.572 38.000 -0.251 0.000 1.051 249 I HN 0.006 nan 8.210 nan 0.000 0.413 250 G N 0.283 109.141 108.800 0.097 0.000 2.422 250 G HA2 -0.170 3.788 3.960 -0.005 0.000 0.218 250 G HA3 -0.170 3.788 3.960 -0.005 0.000 0.218 250 G C 1.712 176.675 174.900 0.104 0.000 1.146 250 G CA 0.826 46.017 45.100 0.152 0.000 0.769 250 G HN 0.250 nan 8.290 nan 0.000 0.547 251 V N 0.709 120.693 119.914 0.116 0.000 2.295 251 V HA -0.144 3.973 4.120 -0.005 0.000 0.246 251 V C 2.672 178.801 176.094 0.058 0.000 1.049 251 V CA 1.678 64.063 62.300 0.142 0.000 1.024 251 V CB -0.477 31.468 31.823 0.203 0.000 0.648 251 V HN 0.375 nan 8.190 nan 0.000 0.447 252 L N -0.507 120.707 121.223 -0.015 0.000 2.012 252 L HA -0.154 4.183 4.340 -0.005 0.000 0.210 252 L C 2.231 179.035 176.870 -0.110 0.000 1.073 252 L CA 1.955 56.733 54.840 -0.103 0.000 0.748 252 L CB -0.679 41.310 42.059 -0.117 0.000 0.891 252 L HN 0.136 nan 8.230 nan 0.000 0.431 253 L N 0.201 121.362 121.223 -0.103 0.000 2.012 253 L HA -0.238 4.099 4.340 -0.005 0.000 0.210 253 L C 2.452 179.294 176.870 -0.047 0.000 1.073 253 L CA 1.644 56.426 54.840 -0.097 0.000 0.748 253 L CB -1.709 40.295 42.059 -0.091 0.000 0.891 253 L HN 0.453 nan 8.230 nan 0.000 0.431 254 N N -0.536 118.160 118.700 -0.006 0.000 2.223 254 N HA -0.128 4.609 4.740 -0.005 0.000 0.185 254 N C 1.786 177.289 175.510 -0.012 0.000 1.016 254 N CA 1.330 54.386 53.050 0.009 0.000 0.863 254 N CB 0.044 38.559 38.487 0.048 0.000 0.983 254 N HN 0.356 nan 8.380 nan 0.000 0.429 255 A N 1.720 124.521 122.820 -0.031 0.000 1.883 255 A HA -0.112 4.205 4.320 -0.005 0.000 0.217 255 A C 2.318 179.846 177.584 -0.093 0.000 1.186 255 A CA 0.997 52.989 52.037 -0.074 0.000 0.624 255 A CB -0.725 18.172 19.000 -0.172 0.000 0.822 255 A HN 0.172 nan 8.150 nan 0.000 0.444 256 I N 0.305 120.814 120.570 -0.101 0.000 2.127 256 I HA -0.292 3.875 4.170 -0.005 0.000 0.241 256 I C 2.939 179.019 176.117 -0.061 0.000 1.075 256 I CA 2.025 63.272 61.300 -0.087 0.000 1.334 256 I CB -0.715 37.234 38.000 -0.086 0.000 1.040 256 I HN 0.581 nan 8.210 nan 0.000 0.405 257 T N -1.627 112.900 114.554 -0.046 0.000 2.788 257 T HA -0.243 4.104 4.350 -0.005 0.000 0.268 257 T C 1.732 176.413 174.700 -0.030 0.000 1.044 257 T CA 1.601 63.682 62.100 -0.031 0.000 1.139 257 T CB -0.382 68.475 68.868 -0.018 0.000 0.867 257 T HN 0.250 nan 8.240 nan 0.000 0.454 258 E N 1.388 121.568 120.200 -0.033 0.000 2.058 258 E HA -0.061 4.286 4.350 -0.005 0.000 0.194 258 E C 2.107 178.684 176.600 -0.040 0.000 0.997 258 E CA 1.227 57.606 56.400 -0.034 0.000 0.801 258 E CB -0.712 28.967 29.700 -0.035 0.000 0.746 258 E HN 0.629 nan 8.360 nan 0.000 0.450 259 L N 0.036 121.229 121.223 -0.050 0.000 2.017 259 L HA -0.238 4.099 4.340 -0.005 0.000 0.208 259 L C 2.700 179.546 176.870 -0.040 0.000 1.073 259 L CA 1.644 56.454 54.840 -0.050 0.000 0.745 259 L CB -0.642 41.378 42.059 -0.064 0.000 0.894 259 L HN 0.249 nan 8.230 nan 0.000 0.432 260 Q N 0.381 120.158 119.800 -0.038 0.000 2.077 260 Q HA -0.261 4.076 4.340 -0.005 0.000 0.206 260 Q C 2.180 178.166 176.000 -0.022 0.000 0.989 260 Q CA 1.795 57.581 55.803 -0.028 0.000 0.853 260 Q CB -0.159 28.564 28.738 -0.025 0.000 0.907 260 Q HN 0.466 nan 8.270 nan 0.000 0.418 261 K N 0.244 120.630 120.400 -0.022 0.000 2.280 261 K HA -0.085 4.232 4.320 -0.005 0.000 0.202 261 K C 1.136 177.725 176.600 -0.019 0.000 1.047 261 K CA 0.753 57.028 56.287 -0.019 0.000 0.942 261 K CB 0.016 32.504 32.500 -0.020 0.000 0.739 261 K HN 0.160 nan 8.250 nan 0.000 0.457 262 N N 0.124 118.811 118.700 -0.023 0.000 2.270 262 N HA 0.065 4.802 4.740 -0.005 0.000 0.198 262 N C 0.320 175.818 175.510 -0.019 0.000 1.117 262 N CA 0.671 53.708 53.050 -0.022 0.000 0.845 262 N CB 1.223 39.694 38.487 -0.028 0.000 0.980 262 N HN 0.292 nan 8.380 nan 0.000 0.486 268 F N 1.408 121.277 119.950 -0.134 0.000 2.507 268 F HA 0.761 5.285 4.527 -0.004 0.000 0.325 268 F C -0.464 175.230 175.800 -0.177 0.000 1.116 268 F CA -0.006 57.877 58.000 -0.194 0.000 0.930 268 F CB 2.165 41.020 39.000 -0.241 0.000 1.146 268 F HN 0.753 nan 8.300 nan 0.000 0.447 269 S N 5.509 120.925 115.700 -0.473 0.000 2.561 269 S HA 0.497 4.964 4.470 -0.005 0.000 0.303 269 S C -0.987 173.389 174.600 -0.374 0.000 1.110 269 S CA -0.452 57.613 58.200 -0.225 0.000 1.034 269 S CB 0.804 63.904 63.200 -0.167 0.000 1.010 269 S HN 0.427 nan 8.310 nan 0.000 0.482 270 F N 2.466 122.466 119.950 0.083 0.000 2.429 270 F HA 0.259 4.782 4.527 -0.006 0.000 0.348 270 F C 0.979 176.762 175.800 -0.029 0.000 1.109 270 F CA -0.347 57.684 58.000 0.053 0.000 1.232 270 F CB 0.544 39.570 39.000 0.044 0.000 1.157 270 F HN 0.389 nan 8.300 nan 0.000 0.564 271 L N 1.862 123.178 121.223 0.155 0.000 2.840 271 L HA 0.261 4.598 4.340 -0.005 0.000 0.249 271 L C -0.361 176.484 176.870 -0.041 0.000 1.119 271 L CA 0.235 55.104 54.840 0.049 0.000 0.930 271 L CB -0.812 41.273 42.059 0.043 0.000 1.295 271 L HN 0.667 nan 8.230 nan 0.000 0.534 272 N N -1.039 117.641 118.700 -0.033 0.000 2.446 272 N HA 0.288 5.026 4.740 -0.005 0.000 0.272 272 N C -1.841 173.666 175.510 -0.006 0.000 1.127 272 N CA -0.432 52.505 53.050 -0.188 0.000 0.896 272 N CB 1.511 39.655 38.487 -0.572 0.000 1.658 272 N HN -0.046 nan 8.380 nan 0.000 0.483 273 Y N 1.852 122.060 120.300 -0.153 0.000 2.442 273 Y HA 0.805 5.352 4.550 -0.005 0.000 0.344 273 Y C -1.401 174.451 175.900 -0.081 0.000 0.976 273 Y CA -0.517 57.499 58.100 -0.140 0.000 1.040 273 Y CB 1.573 39.932 38.460 -0.170 0.000 1.228 273 Y HN 0.751 nan 8.280 nan 0.000 0.451 274 A N 4.968 127.350 122.820 -0.731 0.000 2.587 274 A HA 0.717 5.034 4.320 -0.005 0.000 0.293 274 A C -1.853 175.357 177.584 -0.623 0.000 1.087 274 A CA -0.942 50.811 52.037 -0.473 0.000 0.692 274 A CB 2.059 20.999 19.000 -0.099 0.000 1.291 274 A HN 0.746 nan 8.150 nan 0.000 0.407 275 Q N 0.330 119.915 119.800 -0.358 0.000 2.365 275 Q HA 0.423 4.760 4.340 -0.005 0.000 0.269 275 Q C 0.811 176.747 176.000 -0.105 0.000 1.061 275 Q CA -0.187 55.428 55.803 -0.314 0.000 0.816 275 Q CB 2.051 30.661 28.738 -0.213 0.000 1.325 275 Q HN 0.943 nan 8.270 nan 0.000 0.446 276 S N 0.539 116.181 115.700 -0.096 0.000 2.399 276 S HA -0.095 4.372 4.470 -0.005 0.000 0.231 276 S C 0.812 175.447 174.600 0.059 0.000 1.022 276 S CA 1.102 59.367 58.200 0.109 0.000 0.983 276 S CB -0.060 63.178 63.200 0.064 0.000 0.803 276 S HN 0.641 nan 8.310 nan 0.000 0.480 277 S N -0.730 114.963 115.700 -0.012 0.000 2.688 277 S HA 0.513 4.980 4.470 -0.005 0.000 0.275 277 S C -1.690 172.857 174.600 -0.089 0.000 1.175 277 S CA -1.155 57.026 58.200 -0.032 0.000 0.818 277 S CB 1.261 64.462 63.200 0.002 0.000 1.157 277 S HN 0.289 nan 8.310 nan 0.000 0.482 278 Q N 0.430 120.142 119.800 -0.147 0.000 2.400 278 Q HA 0.413 4.750 4.340 -0.005 0.000 0.255 278 Q C -0.991 174.933 176.000 -0.126 0.000 1.008 278 Q CA -0.548 55.112 55.803 -0.239 0.000 0.841 278 Q CB 0.955 29.335 28.738 -0.595 0.000 1.220 278 Q HN 0.665 nan 8.270 nan 0.000 0.474 279 C N 2.492 121.745 119.300 -0.078 0.000 2.648 279 C HA 0.125 4.582 4.460 -0.005 0.000 0.415 279 C C 1.524 176.408 174.990 -0.176 0.000 1.366 279 C CA -0.033 58.902 59.018 -0.139 0.000 1.756 279 C CB -0.399 27.163 27.740 -0.296 0.000 2.549 279 C HN 0.917 nan 8.230 nan 0.000 0.597 280 R N 1.193 121.585 120.500 -0.181 0.000 2.383 280 R HA 0.139 4.476 4.340 -0.005 0.000 0.205 280 R C 0.199 176.295 176.300 -0.339 0.000 0.875 280 R CA 0.051 56.022 56.100 -0.215 0.000 1.039 280 R CB 0.184 30.432 30.300 -0.085 0.000 1.267 280 R HN 0.677 nan 8.270 nan 0.000 0.635 281 N N -0.545 118.009 118.700 -0.243 0.000 2.483 281 N HA 0.066 4.803 4.740 -0.005 0.000 0.285 281 N C 0.105 175.517 175.510 -0.163 0.000 1.210 281 N CA -0.416 52.502 53.050 -0.220 0.000 0.931 281 N CB 0.548 39.018 38.487 -0.030 0.000 1.220 281 N HN 0.049 nan 8.380 nan 0.000 0.542 282 W N 0.310 121.672 121.300 0.103 0.000 2.525 282 W HA 0.004 4.660 4.660 -0.006 0.000 0.259 282 W C 1.729 178.351 176.519 0.171 0.000 1.253 282 W CA 0.063 57.524 57.345 0.193 0.000 1.262 282 W CB 0.171 29.697 29.460 0.109 0.000 1.122 282 W HN 0.344 nan 8.180 nan 0.000 0.607 283 Q N 0.065 120.042 119.800 0.295 0.000 2.425 283 Q HA 0.023 4.360 4.340 -0.005 0.000 0.204 283 Q C -0.152 175.955 176.000 0.177 0.000 0.933 283 Q CA 0.750 56.669 55.803 0.194 0.000 0.939 283 Q CB -0.308 28.508 28.738 0.129 0.000 1.044 283 Q HN 0.240 nan 8.270 nan 0.000 0.513 284 D N 1.615 122.147 120.400 0.219 0.000 2.358 284 D HA 0.236 4.873 4.640 -0.005 0.000 0.244 284 D C 0.196 176.702 176.300 0.344 0.000 1.163 284 D CA 0.156 54.280 54.000 0.207 0.000 0.945 284 D CB 1.084 41.950 40.800 0.109 0.000 1.152 284 D HN 0.017 nan 8.370 nan 0.000 0.451 285 S N -1.040 114.832 115.700 0.287 0.000 2.541 285 S HA 0.713 5.180 4.470 -0.005 0.000 0.271 285 S C -0.740 174.055 174.600 0.325 0.000 1.133 285 S CA -0.808 57.626 58.200 0.390 0.000 0.876 285 S CB 2.181 65.527 63.200 0.243 0.000 1.105 285 S HN 0.277 nan 8.310 nan 0.000 0.470 286 S N 0.357 116.293 115.700 0.394 0.000 2.570 286 S HA 0.753 5.220 4.470 -0.005 0.000 0.270 286 S C -1.730 172.890 174.600 0.033 0.000 1.149 286 S CA -0.535 57.766 58.200 0.168 0.000 0.837 286 S CB 1.535 64.784 63.200 0.081 0.000 1.124 286 S HN 0.946 nan 8.310 nan 0.000 0.465 287 V N 2.585 122.366 119.914 -0.221 0.000 2.540 287 V HA 0.622 4.739 4.120 -0.005 0.000 0.302 287 V C -0.185 175.420 176.094 -0.816 0.000 1.035 287 V CA -0.616 61.341 62.300 -0.571 0.000 0.873 287 V CB 1.892 33.329 31.823 -0.642 0.000 0.992 287 V HN 0.856 nan 8.190 nan 0.000 0.428 288 S N 3.119 118.398 115.700 -0.701 0.000 2.608 288 S HA 0.812 5.279 4.470 -0.005 0.000 0.291 288 S C -1.309 172.858 174.600 -0.722 0.000 1.146 288 S CA -0.393 57.397 58.200 -0.685 0.000 1.043 288 S CB 1.012 64.105 63.200 -0.178 0.000 1.037 288 S HN 0.539 nan 8.310 nan 0.000 0.520 289 Y N 0.136 120.304 120.300 -0.220 0.000 2.477 289 Y HA 0.719 5.266 4.550 -0.005 0.000 0.347 289 Y C 0.014 175.824 175.900 -0.151 0.000 0.981 289 Y CA -1.166 56.878 58.100 -0.094 0.000 1.033 289 Y CB 1.613 40.010 38.460 -0.105 0.000 1.245 289 Y HN 0.774 nan 8.280 nan 0.000 0.455 290 A N 1.368 124.269 122.820 0.136 0.000 2.486 290 A HA 0.947 5.264 4.320 -0.005 0.000 0.300 290 A C -1.512 176.230 177.584 0.264 0.000 1.048 290 A CA -0.535 51.512 52.037 0.016 0.000 0.696 290 A CB 1.139 19.768 19.000 -0.618 0.000 1.278 290 A HN 1.022 nan 8.150 nan 0.000 0.405 291 A N 0.888 123.884 122.820 0.294 0.000 2.343 291 A HA 0.950 5.267 4.320 -0.005 0.000 0.316 291 A C 0.082 177.838 177.584 0.286 0.000 1.104 291 A CA 0.009 52.206 52.037 0.266 0.000 0.768 291 A CB 1.420 20.501 19.000 0.136 0.000 1.213 291 A HN 2.290 nan 8.150 nan 0.000 0.456 292 G N -0.490 108.364 108.800 0.090 0.000 2.660 292 G HA2 0.820 4.777 3.960 -0.005 0.000 0.290 292 G HA3 0.820 4.777 3.960 -0.005 0.000 0.290 292 G C -1.102 173.424 174.900 -0.624 0.000 1.432 292 G CA 0.113 45.006 45.100 -0.345 0.000 0.807 292 G HN 1.815 nan 8.290 nan 0.000 0.485 293 A N -0.225 121.878 122.820 -1.194 0.000 2.455 293 A HA 0.731 5.048 4.320 -0.005 0.000 0.300 293 A C -1.463 175.410 177.584 -1.185 0.000 1.040 293 A CA -0.580 50.924 52.037 -0.889 0.000 0.697 293 A CB 1.937 20.663 19.000 -0.456 0.000 1.265 293 A HN 1.531 nan 8.150 nan 0.000 0.407 294 L N 2.472 123.299 121.223 -0.660 0.000 2.289 294 L HA 0.786 5.123 4.340 -0.005 0.000 0.285 294 L C 0.282 177.007 176.870 -0.241 0.000 1.049 294 L CA 0.466 55.106 54.840 -0.334 0.000 0.804 294 L CB 1.617 43.654 42.059 -0.036 0.000 1.195 294 L HN 0.837 nan 8.230 nan 0.000 0.428 295 T N 2.321 116.736 114.554 -0.232 0.000 2.848 295 T HA 0.649 4.996 4.350 -0.005 0.000 0.285 295 T C -0.513 173.993 174.700 -0.323 0.000 0.995 295 T CA -0.754 61.233 62.100 -0.187 0.000 0.970 295 T CB 1.257 70.074 68.868 -0.084 0.000 0.976 295 T HN 0.345 nan 8.240 nan 0.000 0.441 296 V N 4.367 124.155 119.914 -0.211 0.000 2.498 296 V HA 0.376 4.493 4.120 -0.005 0.000 0.279 296 V C 0.152 176.163 176.094 -0.139 0.000 1.048 296 V CA -0.449 61.716 62.300 -0.225 0.000 0.967 296 V CB 0.214 31.976 31.823 -0.101 0.000 0.988 296 V HN 0.992 nan 8.190 nan 0.000 0.473 297 H N 0.000 119.055 119.070 -0.024 0.000 2.539 297 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 297 H CA 0.000 56.035 56.048 -0.021 0.000 1.023 297 H CB 0.000 29.749 29.762 -0.021 0.000 1.292 297 H HN 0.000 nan 8.280 nan 0.000 0.496