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 2fw0_1_A DATA FIRST_RESID 2 DATA SEQUENCE DTRIGVTIYK YDDNFMSVVR KAIEQDAKAA PDVQLLMNDS QNDQSKQNDQ DATA SEQUENCE IDVLLAKGVK ALAINLVDPA AAGTVIEKAR GQNVPVVFFN KEPSRKALDS DATA SEQUENCE YDKAYYVGTD SKESGIIQGD LIAKHWAANQ GWDLNKDGQI QFVLLKGEPG DATA SEQUENCE HPDAEARTTY VIKELNDKGI KTEQLQLDTA MWDTAQAKDK MDAWLSGPNA DATA SEQUENCE NKIEVVIANN DAMAMGAVEA LKAHNKSSIP VFGVDALPEA LALVKSGALA DATA SEQUENCE GTVLNDANNQ AKATFDLAKN LADGKGAADG TNWKIDNKVV RVPYVGVDKD DATA SEQUENCE NLAEF 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.307 176.300 0.012 0.000 2.045 2 D CA 0.000 54.008 54.000 0.013 0.000 0.868 2 D CB 0.000 40.811 40.800 0.018 0.000 0.688 3 T N 2.200 116.761 114.554 0.012 0.000 2.799 3 T HA 0.287 4.638 4.350 0.002 0.000 0.296 3 T C 0.463 175.171 174.700 0.013 0.000 0.947 3 T CA -0.060 62.043 62.100 0.005 0.000 1.141 3 T CB 0.249 69.114 68.868 -0.006 0.000 0.891 3 T HN 0.024 nan 8.240 nan 0.000 0.533 4 R N 3.125 123.631 120.500 0.009 0.000 2.312 4 R HA 0.548 4.889 4.340 0.002 0.000 0.311 4 R C -0.337 175.969 176.300 0.010 0.000 1.004 4 R CA -0.479 55.632 56.100 0.017 0.000 0.902 4 R CB 1.063 31.373 30.300 0.016 0.000 1.073 4 R HN 0.569 nan 8.270 nan 0.000 0.457 5 I N 1.681 122.265 120.570 0.024 0.000 2.418 5 I HA 0.294 4.465 4.170 0.002 0.000 0.287 5 I C 0.501 176.639 176.117 0.035 0.000 1.008 5 I CA -0.684 60.623 61.300 0.012 0.000 1.104 5 I CB 2.157 40.158 38.000 0.003 0.000 1.264 5 I HN 0.667 nan 8.210 nan 0.000 0.438 6 G N 5.631 114.449 108.800 0.030 0.000 2.372 6 G HA2 0.570 4.531 3.960 0.002 0.000 0.283 6 G HA3 0.570 4.531 3.960 0.002 0.000 0.283 6 G C -0.769 174.175 174.900 0.073 0.000 1.177 6 G CA -0.218 44.911 45.100 0.048 0.000 0.842 6 G HN 0.346 nan 8.290 nan 0.000 0.503 7 V N 1.567 121.544 119.914 0.106 0.000 2.638 7 V HA 0.661 4.782 4.120 0.002 0.000 0.306 7 V C 0.049 176.257 176.094 0.190 0.000 1.052 7 V CA -0.757 61.647 62.300 0.173 0.000 0.885 7 V CB 2.094 34.025 31.823 0.179 0.000 0.999 7 V HN 1.068 nan 8.190 nan 0.000 0.424 8 T N 2.912 117.596 114.554 0.217 0.000 2.812 8 T HA 0.744 5.095 4.350 0.002 0.000 0.282 8 T C -0.805 174.003 174.700 0.181 0.000 0.990 8 T CA -0.634 61.566 62.100 0.167 0.000 0.960 8 T CB 1.380 70.314 68.868 0.109 0.000 0.948 8 T HN 0.276 nan 8.240 nan 0.000 0.438 9 I N 4.549 125.244 120.570 0.210 0.000 2.412 9 I HA 0.219 4.390 4.170 0.002 0.000 0.296 9 I C 1.325 177.546 176.117 0.175 0.000 0.987 9 I CA -1.238 60.191 61.300 0.215 0.000 1.180 9 I CB 1.304 39.518 38.000 0.356 0.000 1.340 9 I HN 0.953 nan 8.210 nan 0.000 0.455 10 Y N 5.963 126.276 120.300 0.022 0.000 2.207 10 Y HA -0.096 4.455 4.550 0.001 0.000 0.287 10 Y C 0.414 176.341 175.900 0.046 0.000 1.156 10 Y CA 0.842 58.954 58.100 0.020 0.000 1.182 10 Y CB 0.033 38.493 38.460 0.001 0.000 0.979 10 Y HN 0.593 nan 8.280 nan 0.000 0.521 11 K N -2.519 117.530 120.400 -0.585 0.000 2.570 11 K HA 0.149 4.469 4.320 0.002 0.000 0.256 11 K C -1.249 175.267 176.600 -0.140 0.000 0.939 11 K CA -0.811 55.211 56.287 -0.442 0.000 0.833 11 K CB 0.157 32.281 32.500 -0.627 0.000 1.318 11 K HN -0.110 nan 8.250 nan 0.000 0.433 12 Y N 1.197 121.386 120.300 -0.185 0.000 2.439 12 Y HA -0.016 4.536 4.550 0.002 0.000 0.292 12 Y C 0.226 176.067 175.900 -0.097 0.000 1.130 12 Y CA 0.750 58.787 58.100 -0.105 0.000 1.254 12 Y CB 0.115 38.537 38.460 -0.063 0.000 1.000 12 Y HN 0.652 nan 8.280 nan 0.000 0.554 13 D N 0.532 120.953 120.400 0.036 0.000 3.060 13 D HA 0.058 4.699 4.640 0.002 0.000 0.245 13 D C -0.564 175.726 176.300 -0.017 0.000 1.274 13 D CA 0.240 54.243 54.000 0.005 0.000 0.864 13 D CB -0.346 40.454 40.800 0.000 0.000 1.073 13 D HN 0.267 nan 8.370 nan 0.000 0.473 14 D N -0.489 119.906 120.400 -0.009 0.000 2.629 14 D HA 0.083 4.724 4.640 0.002 0.000 0.250 14 D C 1.016 177.359 176.300 0.071 0.000 1.126 14 D CA -0.644 53.391 54.000 0.058 0.000 0.852 14 D CB 1.225 42.114 40.800 0.148 0.000 1.335 14 D HN -0.213 nan 8.370 nan 0.000 0.518 15 N N 2.957 121.702 118.700 0.076 0.000 2.120 15 N HA -0.192 4.549 4.740 0.002 0.000 0.188 15 N C 1.340 176.905 175.510 0.091 0.000 1.024 15 N CA 1.384 54.472 53.050 0.062 0.000 0.852 15 N CB -0.190 38.330 38.487 0.055 0.000 1.003 15 N HN 0.527 nan 8.380 nan 0.000 0.424 16 F N 0.349 120.322 119.950 0.038 0.000 2.102 16 F HA -0.076 4.452 4.527 0.002 0.000 0.298 16 F C 2.002 177.846 175.800 0.072 0.000 1.105 16 F CA 1.205 59.236 58.000 0.053 0.000 1.239 16 F CB -0.098 38.939 39.000 0.061 0.000 0.991 16 F HN 0.055 nan 8.300 nan 0.000 0.474 17 M N -0.348 119.280 119.600 0.047 0.000 2.460 17 M HA -0.128 4.353 4.480 0.002 0.000 0.263 17 M C 2.424 178.657 176.300 -0.112 0.000 1.071 17 M CA 1.092 56.372 55.300 -0.034 0.000 1.096 17 M CB -1.701 31.026 32.600 0.212 0.000 1.408 17 M HN 0.262 nan 8.290 nan 0.000 0.463 18 S N 0.225 115.860 115.700 -0.109 0.000 2.383 18 S HA -0.059 4.412 4.470 0.002 0.000 0.227 18 S C 1.939 176.434 174.600 -0.175 0.000 1.026 18 S CA 0.927 59.032 58.200 -0.158 0.000 0.981 18 S CB 0.030 63.164 63.200 -0.110 0.000 0.818 18 S HN 0.278 nan 8.310 nan 0.000 0.472 19 V N 1.283 121.078 119.914 -0.198 0.000 2.379 19 V HA -0.073 4.048 4.120 0.002 0.000 0.245 19 V C 2.446 178.395 176.094 -0.241 0.000 1.044 19 V CA 1.527 63.707 62.300 -0.200 0.000 1.036 19 V CB -0.684 31.024 31.823 -0.191 0.000 0.664 19 V HN 0.389 nan 8.190 nan 0.000 0.453 20 V N 0.499 120.199 119.914 -0.356 0.000 2.295 20 V HA -0.283 3.838 4.120 0.002 0.000 0.246 20 V C 2.617 178.633 176.094 -0.130 0.000 1.049 20 V CA 2.499 64.648 62.300 -0.252 0.000 1.024 20 V CB -0.832 30.852 31.823 -0.232 0.000 0.648 20 V HN 0.550 nan 8.190 nan 0.000 0.447 21 R N 0.495 120.930 120.500 -0.109 0.000 2.083 21 R HA -0.235 4.106 4.340 0.002 0.000 0.237 21 R C 2.365 178.586 176.300 -0.132 0.000 1.137 21 R CA 2.110 58.152 56.100 -0.097 0.000 0.951 21 R CB -0.263 29.917 30.300 -0.200 0.000 0.851 21 R HN 0.441 nan 8.270 nan 0.000 0.434 22 K N -0.121 120.188 120.400 -0.152 0.000 2.097 22 K HA -0.072 4.249 4.320 0.002 0.000 0.206 22 K C 2.095 178.619 176.600 -0.127 0.000 1.049 22 K CA 1.373 57.580 56.287 -0.133 0.000 0.933 22 K CB -0.109 32.318 32.500 -0.121 0.000 0.717 22 K HN 0.297 nan 8.250 nan 0.000 0.442 23 A N 1.132 123.874 122.820 -0.130 0.000 1.898 23 A HA -0.120 4.201 4.320 0.002 0.000 0.216 23 A C 2.078 179.564 177.584 -0.163 0.000 1.181 23 A CA 1.185 53.144 52.037 -0.130 0.000 0.620 23 A CB -0.491 18.440 19.000 -0.115 0.000 0.819 23 A HN 0.171 nan 8.150 nan 0.000 0.442 24 I N -0.427 120.046 120.570 -0.162 0.000 2.226 24 I HA -0.252 3.919 4.170 0.002 0.000 0.245 24 I C 2.456 178.431 176.117 -0.238 0.000 1.100 24 I CA 1.487 62.671 61.300 -0.194 0.000 1.374 24 I CB -0.371 37.546 38.000 -0.139 0.000 1.057 24 I HN 0.429 nan 8.210 nan 0.000 0.413 25 E N 0.261 120.361 120.200 -0.166 0.000 2.077 25 E HA -0.253 4.098 4.350 0.002 0.000 0.193 25 E C 2.236 178.722 176.600 -0.190 0.000 0.989 25 E CA 0.953 57.263 56.400 -0.150 0.000 0.800 25 E CB -0.055 29.582 29.700 -0.103 0.000 0.746 25 E HN 0.481 nan 8.360 nan 0.000 0.452 26 Q N 0.582 120.271 119.800 -0.185 0.000 2.084 26 Q HA -0.176 4.165 4.340 0.002 0.000 0.202 26 Q C 1.684 177.527 176.000 -0.262 0.000 0.978 26 Q CA 1.158 56.853 55.803 -0.180 0.000 0.844 26 Q CB -0.072 28.580 28.738 -0.142 0.000 0.898 26 Q HN 0.322 nan 8.270 nan 0.000 0.426 27 D N 0.285 120.455 120.400 -0.384 0.000 2.144 27 D HA -0.099 4.542 4.640 0.002 0.000 0.200 27 D C 1.682 177.436 176.300 -0.910 0.000 0.978 27 D CA 1.202 54.849 54.000 -0.588 0.000 0.833 27 D CB -0.052 40.331 40.800 -0.695 0.000 0.961 27 D HN 0.220 nan 8.370 nan 0.000 0.470 28 A N 0.852 123.129 122.820 -0.904 0.000 1.929 28 A HA -0.147 4.174 4.320 0.002 0.000 0.216 28 A C 2.078 179.511 177.584 -0.253 0.000 1.176 28 A CA 1.195 52.853 52.037 -0.632 0.000 0.628 28 A CB -0.371 18.475 19.000 -0.257 0.000 0.816 28 A HN 0.082 nan 8.150 nan 0.000 0.444 29 K N -0.267 120.006 120.400 -0.212 0.000 2.103 29 K HA -0.132 4.189 4.320 0.002 0.000 0.207 29 K C 1.934 178.473 176.600 -0.102 0.000 1.048 29 K CA 1.166 57.382 56.287 -0.118 0.000 0.930 29 K CB -0.253 32.183 32.500 -0.107 0.000 0.716 29 K HN 0.422 nan 8.250 nan 0.000 0.444 30 A N 0.230 122.965 122.820 -0.141 0.000 2.168 30 A HA 0.114 4.434 4.320 0.002 0.000 0.215 30 A C 0.899 178.458 177.584 -0.041 0.000 1.152 30 A CA 0.972 52.955 52.037 -0.091 0.000 0.716 30 A CB -0.061 18.876 19.000 -0.105 0.000 0.794 30 A HN 0.284 nan 8.150 nan 0.000 0.465 31 A N 0.737 123.543 122.820 -0.023 0.000 2.540 31 A HA 0.567 4.888 4.320 0.002 0.000 0.340 31 A C -0.949 176.667 177.584 0.053 0.000 1.424 31 A CA -1.362 50.719 52.037 0.074 0.000 0.940 31 A CB 0.426 19.574 19.000 0.247 0.000 1.149 31 A HN 0.200 nan 8.150 nan 0.000 0.505 32 P HA -0.220 nan 4.420 nan 0.000 0.217 32 P C 0.324 177.640 177.300 0.027 0.000 1.148 32 P CA 1.620 64.731 63.100 0.019 0.000 0.834 32 P CB 0.132 31.839 31.700 0.012 0.000 0.783 33 D N -0.750 119.672 120.400 0.037 0.000 2.325 33 D HA 0.077 4.717 4.640 0.002 0.000 0.225 33 D C 0.316 176.641 176.300 0.043 0.000 1.096 33 D CA -0.295 53.724 54.000 0.032 0.000 0.844 33 D CB -0.164 40.651 40.800 0.024 0.000 0.925 33 D HN 0.061 nan 8.370 nan 0.000 0.513 34 V N 0.518 120.474 119.914 0.069 0.000 2.555 34 V HA 0.315 4.436 4.120 0.002 0.000 0.302 34 V C -0.404 175.734 176.094 0.074 0.000 1.038 34 V CA -0.909 61.447 62.300 0.093 0.000 0.887 34 V CB 2.183 34.129 31.823 0.205 0.000 0.991 34 V HN 0.074 nan 8.190 nan 0.000 0.434 35 Q N 3.216 123.054 119.800 0.062 0.000 2.325 35 Q HA 0.536 4.877 4.340 0.002 0.000 0.270 35 Q C -1.841 174.195 176.000 0.060 0.000 1.020 35 Q CA -0.801 55.030 55.803 0.047 0.000 0.785 35 Q CB 1.875 30.632 28.738 0.031 0.000 1.259 35 Q HN 0.576 nan 8.270 nan 0.000 0.452 36 L N 4.564 125.823 121.223 0.060 0.000 2.312 36 L HA 0.401 4.742 4.340 0.002 0.000 0.281 36 L C -0.828 176.075 176.870 0.054 0.000 1.070 36 L CA -0.058 54.823 54.840 0.068 0.000 0.805 36 L CB 1.376 43.471 42.059 0.060 0.000 1.174 36 L HN 0.672 nan 8.230 nan 0.000 0.434 37 L N 5.283 126.541 121.223 0.058 0.000 2.313 37 L HA 0.402 4.743 4.340 0.002 0.000 0.273 37 L C -0.248 176.667 176.870 0.074 0.000 1.028 37 L CA -0.429 54.444 54.840 0.055 0.000 0.871 37 L CB 1.170 43.254 42.059 0.043 0.000 1.242 37 L HN 0.583 nan 8.230 nan 0.000 0.434 38 M N 4.037 123.691 119.600 0.090 0.000 2.314 38 M HA 0.409 4.890 4.480 0.002 0.000 0.342 38 M C -0.767 175.612 176.300 0.131 0.000 1.171 38 M CA 0.276 55.659 55.300 0.138 0.000 1.098 38 M CB 0.932 33.631 32.600 0.165 0.000 1.559 38 M HN 0.354 nan 8.290 nan 0.000 0.459 39 N N 2.292 121.079 118.700 0.144 0.000 2.287 39 N HA 0.197 4.938 4.740 0.002 0.000 0.289 39 N C -2.081 173.391 175.510 -0.064 0.000 1.066 39 N CA -0.630 52.435 53.050 0.025 0.000 0.841 39 N CB 1.758 40.259 38.487 0.022 0.000 1.599 39 N HN 0.620 nan 8.380 nan 0.000 0.476 40 D N 0.529 120.657 120.400 -0.453 0.000 2.396 40 D HA 0.224 4.865 4.640 0.002 0.000 0.225 40 D C 0.299 176.423 176.300 -0.294 0.000 1.121 40 D CA -0.105 53.471 54.000 -0.706 0.000 0.853 40 D CB 0.778 40.726 40.800 -1.420 0.000 1.043 40 D HN 0.262 nan 8.370 nan 0.000 0.500 41 S N 2.750 118.369 115.700 -0.134 0.000 2.607 41 S HA -0.088 4.383 4.470 0.002 0.000 0.224 41 S C 0.637 175.188 174.600 -0.081 0.000 0.969 41 S CA 0.014 58.172 58.200 -0.071 0.000 0.927 41 S CB -0.281 62.923 63.200 0.008 0.000 0.772 41 S HN 0.695 nan 8.310 nan 0.000 0.533 42 Q N 0.905 120.624 119.800 -0.135 0.000 2.457 42 Q HA -0.244 4.097 4.340 0.002 0.000 0.283 42 Q C -0.097 175.861 176.000 -0.071 0.000 1.234 42 Q CA 0.402 56.137 55.803 -0.113 0.000 0.877 42 Q CB -1.967 26.714 28.738 -0.095 0.000 1.250 42 Q HN 0.504 nan 8.270 nan 0.000 0.481 43 N N 0.344 119.003 118.700 -0.069 0.000 2.735 43 N HA -0.165 4.576 4.740 0.002 0.000 0.248 43 N C -1.611 173.925 175.510 0.043 0.000 1.083 43 N CA 1.673 54.733 53.050 0.017 0.000 0.703 43 N CB -0.316 38.174 38.487 0.005 0.000 1.005 43 N HN 0.582 nan 8.380 nan 0.000 0.550 44 D N -0.260 120.158 120.400 0.029 0.000 2.476 44 D HA 0.264 4.905 4.640 0.002 0.000 0.251 44 D C 0.862 177.181 176.300 0.031 0.000 1.291 44 D CA -0.410 53.605 54.000 0.025 0.000 0.939 44 D CB 1.290 42.092 40.800 0.004 0.000 1.221 44 D HN 0.135 nan 8.370 nan 0.000 0.567 45 Q N 2.004 121.828 119.800 0.039 0.000 2.124 45 Q HA -0.119 4.221 4.340 0.002 0.000 0.202 45 Q C 1.577 177.595 176.000 0.029 0.000 0.977 45 Q CA 1.778 57.605 55.803 0.040 0.000 0.850 45 Q CB -0.083 28.676 28.738 0.035 0.000 0.901 45 Q HN 0.403 nan 8.270 nan 0.000 0.429 46 S N -0.499 115.213 115.700 0.020 0.000 2.368 46 S HA -0.187 4.284 4.470 0.002 0.000 0.225 46 S C 1.831 176.438 174.600 0.011 0.000 1.030 46 S CA 1.608 59.816 58.200 0.014 0.000 0.999 46 S CB -0.269 62.936 63.200 0.009 0.000 0.844 46 S HN 0.481 nan 8.310 nan 0.000 0.459 47 K N 0.577 120.981 120.400 0.007 0.000 2.057 47 K HA -0.134 4.187 4.320 0.002 0.000 0.207 47 K C 2.427 179.030 176.600 0.005 0.000 1.049 47 K CA 1.577 57.864 56.287 -0.001 0.000 0.931 47 K CB -0.333 32.159 32.500 -0.013 0.000 0.714 47 K HN 0.494 nan 8.250 nan 0.000 0.440 48 Q N 0.306 120.116 119.800 0.018 0.000 2.135 48 Q HA -0.192 4.149 4.340 0.002 0.000 0.204 48 Q C 1.559 177.579 176.000 0.034 0.000 0.981 48 Q CA 1.768 57.589 55.803 0.031 0.000 0.856 48 Q CB 0.013 28.783 28.738 0.053 0.000 0.902 48 Q HN 0.358 nan 8.270 nan 0.000 0.425 49 N N 0.923 119.642 118.700 0.032 0.000 2.120 49 N HA -0.141 4.600 4.740 0.002 0.000 0.188 49 N C 1.205 176.728 175.510 0.021 0.000 1.024 49 N CA 1.475 54.543 53.050 0.030 0.000 0.852 49 N CB -0.359 38.144 38.487 0.026 0.000 1.003 49 N HN 0.322 nan 8.380 nan 0.000 0.424 50 D N 1.002 121.411 120.400 0.014 0.000 2.144 50 D HA -0.109 4.532 4.640 0.002 0.000 0.199 50 D C 1.864 178.169 176.300 0.009 0.000 0.984 50 D CA 0.800 54.805 54.000 0.008 0.000 0.834 50 D CB -0.169 40.633 40.800 0.003 0.000 0.955 50 D HN 0.411 nan 8.370 nan 0.000 0.465 51 Q N -0.033 119.773 119.800 0.010 0.000 2.124 51 Q HA -0.056 4.285 4.340 0.002 0.000 0.202 51 Q C 2.372 178.384 176.000 0.020 0.000 0.977 51 Q CA 0.679 56.489 55.803 0.011 0.000 0.850 51 Q CB 0.067 28.811 28.738 0.009 0.000 0.901 51 Q HN 0.355 nan 8.270 nan 0.000 0.429 52 I N 0.691 121.276 120.570 0.025 0.000 2.353 52 I HA -0.232 3.939 4.170 0.002 0.000 0.248 52 I C 1.480 177.609 176.117 0.020 0.000 1.119 52 I CA 0.751 62.068 61.300 0.028 0.000 1.417 52 I CB -0.152 37.869 38.000 0.035 0.000 1.078 52 I HN 0.125 nan 8.210 nan 0.000 0.421 53 D N 0.613 121.023 120.400 0.016 0.000 2.117 53 D HA -0.137 4.504 4.640 0.002 0.000 0.197 53 D C 2.371 178.678 176.300 0.011 0.000 0.987 53 D CA 1.180 55.187 54.000 0.011 0.000 0.829 53 D CB -0.225 40.581 40.800 0.009 0.000 0.961 53 D HN 0.117 nan 8.370 nan 0.000 0.460 54 V N 1.012 120.932 119.914 0.010 0.000 2.343 54 V HA -0.202 3.919 4.120 0.002 0.000 0.247 54 V C 2.665 178.767 176.094 0.013 0.000 1.051 54 V CA 1.029 63.334 62.300 0.010 0.000 1.036 54 V CB -0.457 31.370 31.823 0.007 0.000 0.654 54 V HN 0.199 nan 8.190 nan 0.000 0.451 55 L N -0.729 120.504 121.223 0.017 0.000 2.042 55 L HA -0.215 4.126 4.340 0.002 0.000 0.210 55 L C 2.394 179.274 176.870 0.017 0.000 1.076 55 L CA 1.616 56.468 54.840 0.019 0.000 0.749 55 L CB -0.501 41.573 42.059 0.025 0.000 0.893 55 L HN 0.305 nan 8.230 nan 0.000 0.432 56 L N -0.645 120.588 121.223 0.015 0.000 2.201 56 L HA -0.121 4.219 4.340 0.002 0.000 0.212 56 L C 2.654 179.531 176.870 0.012 0.000 1.105 56 L CA 0.791 55.639 54.840 0.014 0.000 0.775 56 L CB -0.565 41.502 42.059 0.013 0.000 0.913 56 L HN 0.218 nan 8.230 nan 0.000 0.440 57 A N -0.324 122.502 122.820 0.010 0.000 2.168 57 A HA -0.117 4.204 4.320 0.002 0.000 0.215 57 A C 1.993 179.583 177.584 0.009 0.000 1.152 57 A CA 1.025 53.068 52.037 0.009 0.000 0.716 57 A CB -0.227 18.778 19.000 0.007 0.000 0.794 57 A HN 0.329 nan 8.150 nan 0.000 0.465 58 K N -1.200 119.207 120.400 0.011 0.000 2.358 58 K HA 0.273 4.593 4.320 0.002 0.000 0.197 58 K C 0.796 177.403 176.600 0.011 0.000 1.025 58 K CA 0.381 56.675 56.287 0.011 0.000 1.104 58 K CB 0.209 32.717 32.500 0.013 0.000 0.855 58 K HN 0.538 nan 8.250 nan 0.000 0.531 59 G N 2.243 111.050 108.800 0.011 0.000 2.198 59 G HA2 -0.250 3.711 3.960 0.002 0.000 0.257 59 G HA3 -0.250 3.711 3.960 0.002 0.000 0.257 59 G C 0.259 175.165 174.900 0.010 0.000 1.042 59 G CA 0.214 45.320 45.100 0.010 0.000 0.791 59 G HN 0.225 nan 8.290 nan 0.000 0.502 60 V N -2.781 117.140 119.914 0.011 0.000 2.999 60 V HA 0.513 4.634 4.120 0.002 0.000 0.307 60 V C 1.320 177.416 176.094 0.004 0.000 1.084 60 V CA 0.287 62.592 62.300 0.009 0.000 1.155 60 V CB 1.108 32.938 31.823 0.012 0.000 0.975 60 V HN 0.098 nan 8.190 nan 0.000 0.490 61 K N 2.115 122.512 120.400 -0.006 0.000 2.367 61 K HA 0.566 4.887 4.320 0.002 0.000 0.194 61 K C 0.347 176.932 176.600 -0.024 0.000 1.027 61 K CA 1.004 57.284 56.287 -0.013 0.000 1.075 61 K CB 0.670 33.156 32.500 -0.023 0.000 0.845 61 K HN 1.089 nan 8.250 nan 0.000 0.529 62 A N 0.493 123.296 122.820 -0.029 0.000 2.608 62 A HA 0.674 4.995 4.320 0.002 0.000 0.292 62 A C -1.621 175.945 177.584 -0.029 0.000 1.066 62 A CA -0.707 51.305 52.037 -0.041 0.000 0.676 62 A CB 1.042 19.986 19.000 -0.093 0.000 1.277 62 A HN 0.075 nan 8.150 nan 0.000 0.413 63 L N 0.908 122.112 121.223 -0.033 0.000 2.362 63 L HA 0.765 5.106 4.340 0.002 0.000 0.275 63 L C 0.205 177.052 176.870 -0.039 0.000 0.998 63 L CA -0.681 54.145 54.840 -0.024 0.000 0.820 63 L CB 2.144 44.183 42.059 -0.034 0.000 1.270 63 L HN 0.925 nan 8.230 nan 0.000 0.415 64 A N 5.112 127.950 122.820 0.029 0.000 2.291 64 A HA 0.777 5.098 4.320 0.002 0.000 0.311 64 A C -0.826 176.979 177.584 0.368 0.000 1.224 64 A CA -0.397 51.714 52.037 0.123 0.000 0.821 64 A CB 0.564 19.547 19.000 -0.028 0.000 1.172 64 A HN 0.452 nan 8.150 nan 0.000 0.494 65 I N 2.843 123.615 120.570 0.338 0.000 2.418 65 I HA 0.277 4.448 4.170 0.002 0.000 0.287 65 I C -0.147 176.015 176.117 0.075 0.000 1.008 65 I CA -0.431 60.988 61.300 0.198 0.000 1.104 65 I CB 1.622 39.635 38.000 0.022 0.000 1.264 65 I HN 0.812 nan 8.210 nan 0.000 0.438 66 N N 7.801 126.337 118.700 -0.273 0.000 2.589 66 N HA 0.326 5.067 4.740 0.002 0.000 0.232 66 N C -0.688 174.783 175.510 -0.065 0.000 1.015 66 N CA -0.489 52.272 53.050 -0.482 0.000 0.931 66 N CB 0.881 38.834 38.487 -0.891 0.000 1.150 66 N HN 0.497 nan 8.380 nan 0.000 0.512 67 L N 2.729 123.976 121.223 0.040 0.000 2.483 67 L HA -0.010 4.331 4.340 0.002 0.000 0.276 67 L C 1.819 178.714 176.870 0.040 0.000 1.213 67 L CA -0.357 54.526 54.840 0.072 0.000 0.843 67 L CB 1.024 43.112 42.059 0.049 0.000 1.107 67 L HN 0.350 nan 8.230 nan 0.000 0.487 68 V N -0.045 119.923 119.914 0.090 0.000 2.302 68 V HA -0.097 4.024 4.120 0.002 0.000 0.243 68 V C 0.489 176.597 176.094 0.023 0.000 1.036 68 V CA 1.388 63.758 62.300 0.117 0.000 1.020 68 V CB -0.258 31.646 31.823 0.135 0.000 0.657 68 V HN 0.845 nan 8.190 nan 0.000 0.453 69 D N -0.628 119.779 120.400 0.011 0.000 2.414 69 D HA 0.269 4.910 4.640 0.002 0.000 0.232 69 D C -1.991 174.278 176.300 -0.052 0.000 1.070 69 D CA -2.454 51.533 54.000 -0.022 0.000 0.839 69 D CB 2.011 42.806 40.800 -0.008 0.000 1.079 69 D HN 0.008 nan 8.370 nan 0.000 0.521 70 P HA -0.084 nan 4.420 nan 0.000 0.219 70 P C 0.800 178.013 177.300 -0.144 0.000 1.146 70 P CA 1.035 64.048 63.100 -0.144 0.000 0.808 70 P CB 0.263 31.866 31.700 -0.161 0.000 0.779 71 A N -0.387 122.375 122.820 -0.097 0.000 2.209 71 A HA 0.160 4.481 4.320 0.002 0.000 0.212 71 A C 1.989 179.532 177.584 -0.068 0.000 1.158 71 A CA 1.142 53.128 52.037 -0.086 0.000 0.742 71 A CB -1.100 17.863 19.000 -0.061 0.000 0.790 71 A HN 0.195 nan 8.150 nan 0.000 0.472 72 A N -0.700 122.089 122.820 -0.052 0.000 2.278 72 A HA 0.507 4.828 4.320 0.002 0.000 0.212 72 A C 2.030 179.614 177.584 -0.000 0.000 1.213 72 A CA 0.949 52.978 52.037 -0.013 0.000 0.840 72 A CB -0.572 18.439 19.000 0.018 0.000 0.866 72 A HN 0.762 nan 8.150 nan 0.000 0.489 73 A N 0.019 122.785 122.820 -0.089 0.000 1.902 73 A HA 0.082 4.403 4.320 0.002 0.000 0.217 73 A C 2.316 179.916 177.584 0.025 0.000 1.181 73 A CA 1.838 53.791 52.037 -0.141 0.000 0.623 73 A CB -1.184 17.481 19.000 -0.557 0.000 0.818 73 A HN 0.684 nan 8.150 nan 0.000 0.443 74 G N -1.170 107.616 108.800 -0.023 0.000 2.418 74 G HA2 -0.174 3.787 3.960 0.002 0.000 0.217 74 G HA3 -0.174 3.787 3.960 0.002 0.000 0.217 74 G C 1.578 176.489 174.900 0.019 0.000 1.158 74 G CA 1.657 46.758 45.100 0.001 0.000 0.771 74 G HN 0.421 nan 8.290 nan 0.000 0.545 75 T N 0.736 115.303 114.554 0.021 0.000 2.684 75 T HA -0.134 4.217 4.350 0.002 0.000 0.267 75 T C 2.551 177.278 174.700 0.046 0.000 1.036 75 T CA 1.378 63.492 62.100 0.023 0.000 1.148 75 T CB -0.280 68.602 68.868 0.023 0.000 0.863 75 T HN 0.066 nan 8.240 nan 0.000 0.436 76 V N 1.105 121.083 119.914 0.108 0.000 2.358 76 V HA -0.109 4.012 4.120 0.002 0.000 0.246 76 V C 2.371 178.528 176.094 0.106 0.000 1.047 76 V CA 1.364 63.748 62.300 0.140 0.000 1.035 76 V CB -0.559 31.428 31.823 0.273 0.000 0.658 76 V HN 0.476 nan 8.190 nan 0.000 0.452 77 I N -0.188 120.469 120.570 0.146 0.000 2.163 77 I HA -0.208 3.963 4.170 0.002 0.000 0.243 77 I C 2.632 178.647 176.117 -0.170 0.000 1.085 77 I CA 1.339 62.645 61.300 0.010 0.000 1.347 77 I CB -0.362 37.670 38.000 0.054 0.000 1.044 77 I HN 0.305 nan 8.210 nan 0.000 0.408 78 E N 0.957 121.097 120.200 -0.100 0.000 2.153 78 E HA -0.193 4.158 4.350 0.002 0.000 0.194 78 E C 2.077 178.623 176.600 -0.091 0.000 0.988 78 E CA 1.063 57.392 56.400 -0.119 0.000 0.811 78 E CB -0.197 29.462 29.700 -0.069 0.000 0.746 78 E HN 0.498 nan 8.360 nan 0.000 0.466 79 K N 0.500 120.871 120.400 -0.047 0.000 2.025 79 K HA -0.020 4.301 4.320 0.002 0.000 0.207 79 K C 2.139 178.718 176.600 -0.035 0.000 1.049 79 K CA 1.175 57.446 56.287 -0.027 0.000 0.933 79 K CB -0.124 32.377 32.500 0.000 0.000 0.714 79 K HN 0.049 nan 8.250 nan 0.000 0.438 80 A N 1.495 124.290 122.820 -0.042 0.000 2.015 80 A HA -0.152 4.168 4.320 0.002 0.000 0.219 80 A C 2.045 179.614 177.584 -0.024 0.000 1.163 80 A CA 1.128 53.162 52.037 -0.005 0.000 0.646 80 A CB -0.406 18.631 19.000 0.061 0.000 0.806 80 A HN 0.201 nan 8.150 nan 0.000 0.448 81 R N -0.368 120.021 120.500 -0.185 0.000 2.152 81 R HA -0.107 4.233 4.340 0.002 0.000 0.232 81 R C 2.182 178.458 176.300 -0.041 0.000 1.117 81 R CA 1.159 57.143 56.100 -0.194 0.000 0.981 81 R CB -0.592 29.488 30.300 -0.367 0.000 0.870 81 R HN 0.490 nan 8.270 nan 0.000 0.451 82 G N 0.284 109.063 108.800 -0.035 0.000 2.469 82 G HA2 -0.281 3.680 3.960 0.002 0.000 0.219 82 G HA3 -0.281 3.680 3.960 0.002 0.000 0.219 82 G C 1.035 175.943 174.900 0.013 0.000 1.150 82 G CA 0.635 45.729 45.100 -0.010 0.000 0.763 82 G HN 0.430 nan 8.290 nan 0.000 0.561 83 Q N -0.081 119.735 119.800 0.026 0.000 2.172 83 Q HA 0.153 4.494 4.340 0.002 0.000 0.217 83 Q C -0.042 175.994 176.000 0.060 0.000 0.832 83 Q CA -0.437 55.387 55.803 0.036 0.000 1.010 83 Q CB 0.453 29.208 28.738 0.028 0.000 1.133 83 Q HN 0.392 nan 8.270 nan 0.000 0.489 84 N N 0.078 118.835 118.700 0.094 0.000 2.727 84 N HA -0.148 4.593 4.740 0.002 0.000 0.249 84 N C -0.905 174.700 175.510 0.158 0.000 1.048 84 N CA 0.502 53.648 53.050 0.159 0.000 0.714 84 N CB -1.450 37.099 38.487 0.104 0.000 0.959 84 N HN 0.061 nan 8.380 nan 0.000 0.544 85 V N 1.937 121.952 119.914 0.168 0.000 2.432 85 V HA 0.286 4.407 4.120 0.002 0.000 0.275 85 V C -1.460 174.736 176.094 0.171 0.000 1.043 85 V CA -1.123 61.248 62.300 0.118 0.000 0.925 85 V CB 1.555 33.425 31.823 0.077 0.000 0.985 85 V HN 0.069 nan 8.190 nan 0.000 0.466 86 P HA 0.199 nan 4.420 nan 0.000 0.271 86 P C -0.982 176.342 177.300 0.040 0.000 1.218 86 P CA -0.043 63.071 63.100 0.023 0.000 0.780 86 P CB 1.239 32.926 31.700 -0.022 0.000 0.901 87 V N 3.479 123.422 119.914 0.049 0.000 2.483 87 V HA 0.190 4.311 4.120 0.002 0.000 0.297 87 V C 0.180 176.220 176.094 -0.090 0.000 1.027 87 V CA -0.726 61.511 62.300 -0.105 0.000 0.855 87 V CB 2.102 33.764 31.823 -0.269 0.000 0.995 87 V HN 0.240 nan 8.190 nan 0.000 0.424 88 V N 5.797 125.654 119.914 -0.096 0.000 2.294 88 V HA 0.427 4.548 4.120 0.002 0.000 0.272 88 V C -0.232 175.917 176.094 0.093 0.000 1.027 88 V CA -0.366 61.953 62.300 0.031 0.000 0.823 88 V CB 0.583 32.374 31.823 -0.054 0.000 1.030 88 V HN 0.622 nan 8.190 nan 0.000 0.457 89 F N 5.782 125.920 119.950 0.314 0.000 2.418 89 F HA 0.640 5.168 4.527 0.002 0.000 0.341 89 F C 0.131 176.206 175.800 0.458 0.000 1.120 89 F CA -0.282 57.953 58.000 0.391 0.000 1.232 89 F CB 0.883 40.113 39.000 0.383 0.000 1.175 89 F HN 0.529 nan 8.300 nan 0.000 0.569 90 F N 0.365 120.523 119.950 0.347 0.000 2.601 90 F HA 0.400 4.927 4.527 0.000 0.000 0.309 90 F C 0.268 176.215 175.800 0.245 0.000 1.089 90 F CA -1.568 56.489 58.000 0.095 0.000 0.940 90 F CB 1.041 40.023 39.000 -0.030 0.000 1.273 90 F HN 0.663 nan 8.300 nan 0.000 0.450 91 N N 0.140 118.998 118.700 0.264 0.000 2.804 91 N HA -0.262 4.479 4.740 0.002 0.000 0.220 91 N C -0.543 175.111 175.510 0.240 0.000 0.878 91 N CA 1.897 55.096 53.050 0.250 0.000 1.387 91 N CB -0.436 38.169 38.487 0.198 0.000 0.940 91 N HN 0.752 nan 8.380 nan 0.000 0.592 92 K N 1.813 122.332 120.400 0.197 0.000 2.394 92 K HA 0.224 4.545 4.320 0.002 0.000 0.260 92 K C -0.824 175.718 176.600 -0.097 0.000 0.967 92 K CA -0.276 56.018 56.287 0.013 0.000 0.855 92 K CB 1.870 34.307 32.500 -0.105 0.000 1.101 92 K HN 0.173 nan 8.250 nan 0.000 0.433 93 E N 4.394 124.370 120.200 -0.374 0.000 2.259 93 E HA 0.160 4.511 4.350 0.002 0.000 0.281 93 E C -2.249 173.999 176.600 -0.586 0.000 1.037 93 E CA -1.877 53.956 56.400 -0.946 0.000 0.854 93 E CB 0.754 29.967 29.700 -0.812 0.000 1.051 93 E HN 0.196 nan 8.360 nan 0.000 0.409 94 P HA 0.013 nan 4.420 nan 0.000 0.274 94 P C -0.847 176.244 177.300 -0.348 0.000 1.256 94 P CA -0.460 62.341 63.100 -0.499 0.000 0.795 94 P CB 0.773 32.070 31.700 -0.672 0.000 1.038 95 S N 0.463 116.012 115.700 -0.252 0.000 2.580 95 S HA 0.086 4.557 4.470 0.002 0.000 0.266 95 S C 1.297 175.811 174.600 -0.143 0.000 1.354 95 S CA -0.199 57.898 58.200 -0.171 0.000 1.008 95 S CB 0.571 63.695 63.200 -0.126 0.000 0.898 95 S HN 0.346 nan 8.310 nan 0.000 0.555 96 R N 1.454 121.894 120.500 -0.100 0.000 2.096 96 R HA -0.050 4.291 4.340 0.002 0.000 0.235 96 R C 2.257 178.525 176.300 -0.053 0.000 1.127 96 R CA 2.069 58.128 56.100 -0.068 0.000 0.968 96 R CB -0.623 29.648 30.300 -0.047 0.000 0.861 96 R HN 0.863 nan 8.270 nan 0.000 0.440 97 K N -0.439 119.929 120.400 -0.053 0.000 2.063 97 K HA -0.122 4.199 4.320 0.002 0.000 0.208 97 K C 1.834 178.413 176.600 -0.035 0.000 1.048 97 K CA 1.547 57.811 56.287 -0.038 0.000 0.928 97 K CB -0.249 32.228 32.500 -0.038 0.000 0.713 97 K HN 0.244 nan 8.250 nan 0.000 0.442 98 A N 1.463 124.246 122.820 -0.061 0.000 1.877 98 A HA -0.107 4.214 4.320 0.002 0.000 0.216 98 A C 2.153 179.733 177.584 -0.008 0.000 1.186 98 A CA 1.315 53.321 52.037 -0.052 0.000 0.620 98 A CB -0.640 18.281 19.000 -0.131 0.000 0.822 98 A HN 0.330 nan 8.150 nan 0.000 0.443 99 L N -0.424 120.778 121.223 -0.034 0.000 2.083 99 L HA -0.190 4.151 4.340 0.002 0.000 0.209 99 L C 1.634 178.510 176.870 0.009 0.000 1.083 99 L CA 1.393 56.240 54.840 0.012 0.000 0.752 99 L CB -0.635 41.420 42.059 -0.006 0.000 0.899 99 L HN 0.288 nan 8.230 nan 0.000 0.433 100 D N -0.728 119.670 120.400 -0.003 0.000 2.348 100 D HA -0.091 4.550 4.640 0.002 0.000 0.216 100 D C 2.236 178.552 176.300 0.027 0.000 0.970 100 D CA 1.158 55.157 54.000 -0.001 0.000 0.889 100 D CB 0.099 40.895 40.800 -0.006 0.000 0.912 100 D HN 0.329 nan 8.370 nan 0.000 0.524 101 S N -1.204 114.527 115.700 0.051 0.000 2.562 101 S HA -0.064 4.407 4.470 0.002 0.000 0.221 101 S C 0.515 175.205 174.600 0.151 0.000 0.975 101 S CA -0.300 57.941 58.200 0.069 0.000 0.918 101 S CB -0.118 63.107 63.200 0.041 0.000 0.772 101 S HN 0.377 nan 8.310 nan 0.000 0.531 102 Y N 1.571 121.865 120.300 -0.010 0.000 2.396 102 Y HA 0.256 4.806 4.550 0.001 0.000 0.332 102 Y C 0.090 175.963 175.900 -0.045 0.000 1.034 102 Y CA -1.003 57.093 58.100 -0.008 0.000 1.057 102 Y CB 1.270 39.745 38.460 0.026 0.000 1.220 102 Y HN 0.100 nan 8.280 nan 0.000 0.440 103 D N 3.286 123.652 120.400 -0.058 0.000 2.263 103 D HA -0.176 4.465 4.640 0.002 0.000 0.208 103 D C 0.237 176.283 176.300 -0.423 0.000 0.971 103 D CA 1.239 55.115 54.000 -0.206 0.000 0.867 103 D CB 0.166 40.905 40.800 -0.101 0.000 0.929 103 D HN 0.554 nan 8.370 nan 0.000 0.492 104 K N 0.131 119.999 120.400 -0.886 0.000 2.498 104 K HA 0.425 4.746 4.320 0.002 0.000 0.207 104 K C -0.006 176.325 176.600 -0.448 0.000 1.033 104 K CA -0.309 55.585 56.287 -0.656 0.000 1.138 104 K CB 1.330 33.373 32.500 -0.761 0.000 0.860 104 K HN 0.084 nan 8.250 nan 0.000 0.490 105 A N 0.842 123.419 122.820 -0.403 0.000 2.305 105 A HA 0.647 4.968 4.320 0.002 0.000 0.322 105 A C -1.175 176.224 177.584 -0.309 0.000 1.187 105 A CA -0.352 51.672 52.037 -0.023 0.000 0.825 105 A CB 0.320 19.485 19.000 0.274 0.000 1.164 105 A HN 0.184 nan 8.150 nan 0.000 0.498 106 Y N -0.352 120.062 120.300 0.191 0.000 2.638 106 Y HA 0.599 5.150 4.550 0.001 0.000 0.339 106 Y C -0.899 175.205 175.900 0.340 0.000 1.084 106 Y CA -0.548 57.660 58.100 0.181 0.000 1.068 106 Y CB 2.064 40.553 38.460 0.049 0.000 1.294 106 Y HN 0.707 nan 8.280 nan 0.000 0.480 107 Y N 0.334 120.811 120.300 0.294 0.000 2.457 107 Y HA 0.745 5.296 4.550 0.001 0.000 0.343 107 Y C -1.900 174.097 175.900 0.162 0.000 0.994 107 Y CA -1.427 56.822 58.100 0.248 0.000 1.031 107 Y CB 1.614 40.176 38.460 0.171 0.000 1.246 107 Y HN 0.358 nan 8.280 nan 0.000 0.449 108 V N 5.777 125.233 119.914 -0.763 0.000 2.407 108 V HA 0.940 5.061 4.120 0.002 0.000 0.291 108 V C -0.020 175.522 176.094 -0.921 0.000 1.018 108 V CA 0.188 62.109 62.300 -0.630 0.000 0.842 108 V CB 0.911 32.512 31.823 -0.370 0.000 0.996 108 V HN 1.096 nan 8.190 nan 0.000 0.426 109 G N 3.202 111.650 108.800 -0.586 0.000 2.322 109 G HA2 0.592 4.553 3.960 0.002 0.000 0.295 109 G HA3 0.592 4.553 3.960 0.002 0.000 0.295 109 G C -1.152 173.790 174.900 0.070 0.000 1.369 109 G CA -0.365 44.624 45.100 -0.184 0.000 0.821 109 G HN 0.523 nan 8.290 nan 0.000 0.536 110 T N 1.165 115.799 114.554 0.134 0.000 2.971 110 T HA 0.490 4.841 4.350 0.002 0.000 0.304 110 T C -1.384 173.447 174.700 0.219 0.000 1.038 110 T CA -0.735 61.460 62.100 0.158 0.000 1.007 110 T CB 1.832 70.738 68.868 0.063 0.000 1.055 110 T HN 0.474 nan 8.240 nan 0.000 0.451 111 D N 1.597 122.100 120.400 0.172 0.000 2.488 111 D HA 0.043 4.684 4.640 0.002 0.000 0.238 111 D C 1.234 177.592 176.300 0.097 0.000 1.138 111 D CA 0.260 54.315 54.000 0.091 0.000 0.873 111 D CB 1.200 42.002 40.800 0.005 0.000 1.183 111 D HN 0.471 nan 8.370 nan 0.000 0.458 112 S N 2.218 117.942 115.700 0.040 0.000 2.400 112 S HA -0.203 4.268 4.470 0.002 0.000 0.232 112 S C 1.667 176.153 174.600 -0.190 0.000 1.025 112 S CA 1.376 59.556 58.200 -0.033 0.000 0.993 112 S CB -0.016 63.190 63.200 0.009 0.000 0.808 112 S HN 0.567 nan 8.310 nan 0.000 0.478 113 K N 0.699 120.976 120.400 -0.205 0.000 2.281 113 K HA -0.099 4.222 4.320 0.002 0.000 0.203 113 K C 1.543 177.935 176.600 -0.347 0.000 1.046 113 K CA 1.628 57.696 56.287 -0.365 0.000 0.938 113 K CB -0.347 31.654 32.500 -0.832 0.000 0.737 113 K HN 0.440 nan 8.250 nan 0.000 0.458 114 E N 1.358 121.396 120.200 -0.271 0.000 2.268 114 E HA -0.130 4.221 4.350 0.002 0.000 0.195 114 E C 2.052 178.409 176.600 -0.406 0.000 0.995 114 E CA 1.336 57.616 56.400 -0.199 0.000 0.836 114 E CB 0.016 29.748 29.700 0.053 0.000 0.763 114 E HN 0.615 nan 8.360 nan 0.000 0.491 115 S N 0.126 115.314 115.700 -0.854 0.000 2.406 115 S HA -0.063 4.408 4.470 0.002 0.000 0.228 115 S C 2.155 176.570 174.600 -0.308 0.000 1.020 115 S CA 0.869 58.542 58.200 -0.878 0.000 0.965 115 S CB -0.394 62.194 63.200 -1.020 0.000 0.798 115 S HN 0.287 nan 8.310 nan 0.000 0.488 116 G N 1.784 110.467 108.800 -0.196 0.000 2.403 116 G HA2 0.036 3.997 3.960 0.002 0.000 0.216 116 G HA3 0.036 3.997 3.960 0.002 0.000 0.216 116 G C 1.407 176.289 174.900 -0.031 0.000 1.154 116 G CA 0.732 45.801 45.100 -0.052 0.000 0.784 116 G HN 0.540 nan 8.290 nan 0.000 0.538 117 I N 0.821 121.370 120.570 -0.036 0.000 2.179 117 I HA -0.128 4.043 4.170 0.002 0.000 0.242 117 I C 2.512 178.619 176.117 -0.016 0.000 1.088 117 I CA 0.599 61.897 61.300 -0.004 0.000 1.357 117 I CB -0.102 37.891 38.000 -0.013 0.000 1.051 117 I HN 0.067 nan 8.210 nan 0.000 0.409 118 I N 0.459 121.015 120.570 -0.023 0.000 2.315 118 I HA -0.291 3.880 4.170 0.002 0.000 0.248 118 I C 2.544 178.669 176.117 0.014 0.000 1.117 118 I CA 1.528 62.841 61.300 0.023 0.000 1.404 118 I CB -1.173 36.870 38.000 0.071 0.000 1.071 118 I HN 0.437 nan 8.210 nan 0.000 0.419 119 Q N 0.759 120.548 119.800 -0.018 0.000 2.084 119 Q HA -0.159 4.182 4.340 0.002 0.000 0.202 119 Q C 2.223 178.164 176.000 -0.099 0.000 0.978 119 Q CA 1.870 57.657 55.803 -0.027 0.000 0.844 119 Q CB -0.212 28.510 28.738 -0.027 0.000 0.898 119 Q HN 0.520 nan 8.270 nan 0.000 0.426 120 G N 0.491 109.232 108.800 -0.098 0.000 2.418 120 G HA2 -0.250 3.711 3.960 0.002 0.000 0.217 120 G HA3 -0.250 3.711 3.960 0.002 0.000 0.217 120 G C 0.950 175.788 174.900 -0.104 0.000 1.158 120 G CA 0.995 46.012 45.100 -0.139 0.000 0.771 120 G HN 0.356 nan 8.290 nan 0.000 0.545 121 D N -0.018 120.357 120.400 -0.042 0.000 2.178 121 D HA -0.062 4.579 4.640 0.002 0.000 0.202 121 D C 2.362 178.671 176.300 0.016 0.000 0.974 121 D CA 0.355 54.350 54.000 -0.008 0.000 0.841 121 D CB -0.163 40.649 40.800 0.020 0.000 0.953 121 D HN 0.248 nan 8.370 nan 0.000 0.478 122 L N 0.689 121.929 121.223 0.028 0.000 2.056 122 L HA -0.062 4.279 4.340 0.002 0.000 0.207 122 L C 2.114 179.037 176.870 0.088 0.000 1.078 122 L CA 1.251 56.167 54.840 0.127 0.000 0.749 122 L CB -0.352 41.813 42.059 0.176 0.000 0.901 122 L HN -0.040 nan 8.230 nan 0.000 0.433 123 I N -0.546 119.870 120.570 -0.256 0.000 2.226 123 I HA -0.292 3.879 4.170 0.002 0.000 0.245 123 I C 2.570 178.685 176.117 -0.004 0.000 1.100 123 I CA 1.140 62.165 61.300 -0.458 0.000 1.374 123 I CB -0.615 36.986 38.000 -0.665 0.000 1.057 123 I HN 0.349 nan 8.210 nan 0.000 0.413 124 A N 0.804 123.615 122.820 -0.015 0.000 1.902 124 A HA -0.278 4.043 4.320 0.002 0.000 0.217 124 A C 2.402 180.065 177.584 0.132 0.000 1.181 124 A CA 2.011 54.093 52.037 0.075 0.000 0.623 124 A CB -0.573 18.436 19.000 0.015 0.000 0.818 124 A HN 0.395 nan 8.150 nan 0.000 0.443 125 K N -1.162 119.284 120.400 0.076 0.000 2.032 125 K HA -0.238 4.083 4.320 0.002 0.000 0.209 125 K C 1.937 178.483 176.600 -0.091 0.000 1.048 125 K CA 1.788 58.065 56.287 -0.018 0.000 0.927 125 K CB -0.372 32.099 32.500 -0.049 0.000 0.712 125 K HN 0.682 nan 8.250 nan 0.000 0.441 126 H N -1.131 118.029 119.070 0.151 0.000 2.403 126 H HA -0.132 4.424 4.556 0.002 0.000 0.298 126 H C 1.866 177.130 175.328 -0.106 0.000 1.059 126 H CA 1.197 57.294 56.048 0.081 0.000 1.363 126 H CB -0.246 29.789 29.762 0.454 0.000 1.410 126 H HN 0.501 nan 8.280 nan 0.000 0.528 127 W N 2.138 123.488 121.300 0.084 0.000 2.335 127 W HA -0.198 4.463 4.660 0.002 0.000 0.311 127 W C 2.216 178.679 176.519 -0.094 0.000 1.213 127 W CA 1.778 59.160 57.345 0.060 0.000 1.274 127 W CB -0.178 29.378 29.460 0.160 0.000 1.148 127 W HN 0.114 nan 8.180 nan 0.000 0.498 128 A N 0.688 123.538 122.820 0.050 0.000 2.015 128 A HA 0.020 4.341 4.320 0.002 0.000 0.219 128 A C 2.025 179.483 177.584 -0.209 0.000 1.163 128 A CA 1.989 53.973 52.037 -0.088 0.000 0.646 128 A CB -1.091 17.919 19.000 0.017 0.000 0.806 128 A HN 0.310 nan 8.150 nan 0.000 0.448 129 A N -0.924 121.752 122.820 -0.240 0.000 2.218 129 A HA 0.138 4.459 4.320 0.002 0.000 0.209 129 A C 0.636 177.992 177.584 -0.380 0.000 1.168 129 A CA 0.110 51.985 52.037 -0.269 0.000 0.804 129 A CB -0.059 18.798 19.000 -0.238 0.000 0.834 129 A HN 0.435 nan 8.150 nan 0.000 0.482 130 N N 0.163 118.510 118.700 -0.588 0.000 2.790 130 N HA 0.146 4.887 4.740 0.002 0.000 0.256 130 N C -0.032 175.065 175.510 -0.688 0.000 1.409 130 N CA -0.117 52.458 53.050 -0.792 0.000 0.799 130 N CB 1.043 38.516 38.487 -1.689 0.000 1.170 130 N HN 0.400 nan 8.380 nan 0.000 0.507 131 Q N 0.251 119.776 119.800 -0.459 0.000 2.197 131 Q HA -0.104 4.237 4.340 0.002 0.000 0.207 131 Q C 1.907 177.735 176.000 -0.286 0.000 0.984 131 Q CA 1.585 57.149 55.803 -0.398 0.000 0.869 131 Q CB 0.061 28.651 28.738 -0.247 0.000 0.906 131 Q HN 0.555 nan 8.270 nan 0.000 0.426 132 G N -0.721 107.971 108.800 -0.181 0.000 2.559 132 G HA2 -0.187 3.774 3.960 0.002 0.000 0.216 132 G HA3 -0.187 3.774 3.960 0.002 0.000 0.216 132 G C 0.422 175.419 174.900 0.161 0.000 1.126 132 G CA 0.054 45.148 45.100 -0.010 0.000 0.778 132 G HN 0.332 nan 8.290 nan 0.000 0.543 133 W N 0.630 121.840 121.300 -0.150 0.000 2.595 133 W HA 0.194 4.855 4.660 0.001 0.000 0.257 133 W C 0.353 176.866 176.519 -0.010 0.000 1.267 133 W CA -0.585 56.740 57.345 -0.034 0.000 1.300 133 W CB -0.187 29.314 29.460 0.068 0.000 1.120 133 W HN 0.122 nan 8.180 nan 0.000 0.618 134 D N 0.815 121.204 120.400 -0.018 0.000 2.517 134 D HA 0.084 4.725 4.640 0.002 0.000 0.220 134 D C 1.497 177.877 176.300 0.133 0.000 1.158 134 D CA 0.156 54.218 54.000 0.102 0.000 0.992 134 D CB -0.070 40.659 40.800 -0.119 0.000 1.058 134 D HN 0.002 nan 8.370 nan 0.000 0.516 135 L N 2.124 123.453 121.223 0.177 0.000 2.079 135 L HA -0.205 4.136 4.340 0.002 0.000 0.210 135 L C 1.815 178.739 176.870 0.090 0.000 1.081 135 L CA 1.012 55.922 54.840 0.117 0.000 0.752 135 L CB -0.437 41.686 42.059 0.107 0.000 0.896 135 L HN 0.353 nan 8.230 nan 0.000 0.433 136 N N -0.539 118.225 118.700 0.105 0.000 2.230 136 N HA -0.043 4.698 4.740 0.002 0.000 0.202 136 N C 0.161 175.717 175.510 0.076 0.000 1.119 136 N CA -0.100 52.997 53.050 0.078 0.000 0.851 136 N CB 0.027 38.555 38.487 0.069 0.000 0.990 136 N HN 0.146 nan 8.380 nan 0.000 0.497 137 K N 0.308 120.759 120.400 0.085 0.000 3.035 137 K HA -0.175 4.146 4.320 0.002 0.000 0.262 137 K C -0.516 176.133 176.600 0.082 0.000 1.024 137 K CA 1.166 57.493 56.287 0.066 0.000 0.748 137 K CB -1.257 31.265 32.500 0.036 0.000 1.247 137 K HN 0.565 nan 8.250 nan 0.000 0.482 138 D N -0.794 119.678 120.400 0.120 0.000 2.369 138 D HA 0.109 4.749 4.640 0.002 0.000 0.211 138 D C 1.171 177.557 176.300 0.143 0.000 1.077 138 D CA 0.656 54.722 54.000 0.110 0.000 0.842 138 D CB 0.209 41.064 40.800 0.091 0.000 0.947 138 D HN 0.367 nan 8.370 nan 0.000 0.509 139 G N 0.045 108.973 108.800 0.213 0.000 2.189 139 G HA2 -0.304 3.657 3.960 0.002 0.000 0.267 139 G HA3 -0.304 3.657 3.960 0.002 0.000 0.267 139 G C 0.053 175.156 174.900 0.338 0.000 0.975 139 G CA 0.482 45.748 45.100 0.278 0.000 0.644 139 G HN 0.511 nan 8.290 nan 0.000 0.537 140 Q N -0.732 119.236 119.800 0.280 0.000 2.351 140 Q HA 0.697 5.038 4.340 0.002 0.000 0.273 140 Q C -0.111 175.904 176.000 0.025 0.000 1.077 140 Q CA -0.995 54.874 55.803 0.109 0.000 0.843 140 Q CB 2.025 30.798 28.738 0.058 0.000 1.367 140 Q HN 0.337 nan 8.270 nan 0.000 0.449 141 I N 2.396 122.779 120.570 -0.312 0.000 2.297 141 I HA 0.114 4.285 4.170 0.002 0.000 0.291 141 I C -0.410 175.686 176.117 -0.036 0.000 1.033 141 I CA -0.527 60.507 61.300 -0.444 0.000 1.253 141 I CB 0.985 38.532 38.000 -0.754 0.000 1.396 141 I HN 0.385 nan 8.210 nan 0.000 0.476 142 Q N 6.740 126.565 119.800 0.042 0.000 2.307 142 Q HA 0.407 4.748 4.340 0.002 0.000 0.259 142 Q C -0.791 175.233 176.000 0.040 0.000 0.998 142 Q CA 0.091 55.901 55.803 0.011 0.000 0.923 142 Q CB 0.699 29.433 28.738 -0.007 0.000 1.196 142 Q HN 0.510 nan 8.270 nan 0.000 0.416 143 F N 0.543 120.407 119.950 -0.144 0.000 2.631 143 F HA 0.882 5.410 4.527 0.002 0.000 0.328 143 F C -0.808 174.870 175.800 -0.204 0.000 1.067 143 F CA -1.612 56.300 58.000 -0.146 0.000 0.969 143 F CB 0.823 39.737 39.000 -0.144 0.000 1.332 143 F HN 0.204 nan 8.300 nan 0.000 0.490 144 V N 0.694 120.558 119.914 -0.085 0.000 2.864 144 V HA 0.806 4.927 4.120 0.002 0.000 0.314 144 V C -1.519 174.651 176.094 0.127 0.000 1.073 144 V CA -1.021 61.084 62.300 -0.325 0.000 0.956 144 V CB 1.594 33.070 31.823 -0.579 0.000 1.023 144 V HN 1.127 nan 8.190 nan 0.000 0.435 145 L N 3.331 124.613 121.223 0.098 0.000 2.410 145 L HA 0.669 5.010 4.340 0.002 0.000 0.270 145 L C -1.338 175.697 176.870 0.275 0.000 0.983 145 L CA -0.648 54.345 54.840 0.255 0.000 0.822 145 L CB 1.853 44.103 42.059 0.317 0.000 1.285 145 L HN 0.767 nan 8.230 nan 0.000 0.409 146 L N 5.389 126.754 121.223 0.235 0.000 2.262 146 L HA 0.473 4.814 4.340 0.002 0.000 0.288 146 L C -0.203 176.686 176.870 0.031 0.000 1.035 146 L CA -0.270 54.669 54.840 0.164 0.000 0.820 146 L CB 1.308 43.442 42.059 0.124 0.000 1.204 146 L HN 0.551 nan 8.230 nan 0.000 0.424 147 K N 1.890 122.269 120.400 -0.036 0.000 2.118 147 K HA 0.557 4.878 4.320 0.002 0.000 0.267 147 K C 0.500 176.845 176.600 -0.425 0.000 0.991 147 K CA -0.454 55.730 56.287 -0.171 0.000 0.916 147 K CB 1.467 33.898 32.500 -0.114 0.000 1.041 147 K HN 0.601 nan 8.250 nan 0.000 0.455 148 G N 1.371 109.678 108.800 -0.823 0.000 2.525 148 G HA2 -0.035 3.926 3.960 0.002 0.000 0.276 148 G HA3 -0.035 3.926 3.960 0.002 0.000 0.276 148 G C -0.748 173.489 174.900 -1.106 0.000 1.388 148 G CA -0.366 43.641 45.100 -1.822 0.000 1.050 148 G HN 0.790 nan 8.290 nan 0.000 0.520 149 E N 0.330 119.835 120.200 -1.159 0.000 2.415 149 E HA 0.131 4.482 4.350 0.002 0.000 0.263 149 E C -2.108 174.420 176.600 -0.120 0.000 0.995 149 E CA -1.100 55.112 56.400 -0.314 0.000 0.915 149 E CB 0.429 30.170 29.700 0.068 0.000 0.951 149 E HN 0.005 nan 8.360 nan 0.000 0.449 150 P HA 0.025 nan 4.420 nan 0.000 0.265 150 P C 0.345 177.674 177.300 0.049 0.000 1.193 150 P CA 1.173 64.262 63.100 -0.018 0.000 0.765 150 P CB 0.763 32.453 31.700 -0.017 0.000 0.823 151 G N 1.336 110.172 108.800 0.060 0.000 2.234 151 G HA2 -0.266 3.695 3.960 0.002 0.000 0.260 151 G HA3 -0.266 3.695 3.960 0.002 0.000 0.260 151 G C 0.394 175.370 174.900 0.125 0.000 0.987 151 G CA -0.059 45.086 45.100 0.075 0.000 0.625 151 G HN 0.775 nan 8.290 nan 0.000 0.532 152 H N 2.754 121.889 119.070 0.109 0.000 2.848 152 H HA 0.242 4.799 4.556 0.001 0.000 0.341 152 H C -0.794 174.636 175.328 0.170 0.000 1.060 152 H CA -0.573 55.592 56.048 0.195 0.000 1.444 152 H CB 1.573 31.572 29.762 0.394 0.000 1.446 152 H HN 0.127 nan 8.280 nan 0.000 0.583 153 P HA -0.136 nan 4.420 nan 0.000 0.218 153 P C 0.709 178.172 177.300 0.272 0.000 1.148 153 P CA 1.107 64.266 63.100 0.098 0.000 0.822 153 P CB 0.493 32.170 31.700 -0.037 0.000 0.784 154 D N -0.619 120.134 120.400 0.589 0.000 2.194 154 D HA 0.003 4.644 4.640 0.002 0.000 0.204 154 D C 2.045 178.615 176.300 0.449 0.000 0.964 154 D CA 1.105 55.369 54.000 0.439 0.000 0.846 154 D CB -0.586 40.436 40.800 0.369 0.000 0.962 154 D HN 0.089 nan 8.370 nan 0.000 0.490 155 A N 1.207 124.335 122.820 0.515 0.000 1.897 155 A HA -0.137 4.184 4.320 0.002 0.000 0.215 155 A C 2.031 179.673 177.584 0.097 0.000 1.181 155 A CA 1.051 53.165 52.037 0.128 0.000 0.620 155 A CB -0.156 18.760 19.000 -0.140 0.000 0.821 155 A HN -0.015 nan 8.150 nan 0.000 0.443 156 E N 0.161 120.445 120.200 0.140 0.000 2.047 156 E HA -0.099 4.252 4.350 0.002 0.000 0.191 156 E C 2.355 179.028 176.600 0.121 0.000 0.987 156 E CA 1.287 57.746 56.400 0.097 0.000 0.799 156 E CB -0.683 29.073 29.700 0.093 0.000 0.752 156 E HN 0.547 nan 8.360 nan 0.000 0.449 157 A N 1.529 124.446 122.820 0.162 0.000 1.898 157 A HA -0.159 4.162 4.320 0.002 0.000 0.216 157 A C 2.203 179.910 177.584 0.205 0.000 1.181 157 A CA 1.370 53.538 52.037 0.217 0.000 0.620 157 A CB -0.429 18.641 19.000 0.116 0.000 0.819 157 A HN 0.097 nan 8.150 nan 0.000 0.442 158 R N -0.980 119.596 120.500 0.128 0.000 2.115 158 R HA -0.065 4.276 4.340 0.002 0.000 0.230 158 R C 2.164 178.496 176.300 0.054 0.000 1.111 158 R CA 1.713 57.862 56.100 0.081 0.000 0.976 158 R CB -0.543 29.809 30.300 0.086 0.000 0.870 158 R HN 0.515 nan 8.270 nan 0.000 0.445 159 T N -0.109 114.471 114.554 0.043 0.000 2.812 159 T HA -0.080 4.271 4.350 0.002 0.000 0.264 159 T C 1.806 176.486 174.700 -0.033 0.000 1.042 159 T CA 1.617 63.719 62.100 0.003 0.000 1.140 159 T CB -0.143 68.727 68.868 0.003 0.000 0.870 159 T HN 0.265 nan 8.240 nan 0.000 0.445 160 T N 0.829 115.362 114.554 -0.035 0.000 2.777 160 T HA -0.051 4.300 4.350 0.002 0.000 0.266 160 T C 1.527 176.045 174.700 -0.305 0.000 1.040 160 T CA 1.163 63.156 62.100 -0.178 0.000 1.141 160 T CB -0.382 68.342 68.868 -0.240 0.000 0.868 160 T HN 0.430 nan 8.240 nan 0.000 0.444 161 Y N 0.123 120.388 120.300 -0.058 0.000 2.517 161 Y HA 0.195 4.746 4.550 0.002 0.000 0.281 161 Y C 2.300 178.139 175.900 -0.101 0.000 1.125 161 Y CA -0.234 57.823 58.100 -0.071 0.000 1.283 161 Y CB -0.275 38.148 38.460 -0.062 0.000 1.042 161 Y HN 0.005 nan 8.280 nan 0.000 0.547 162 V N 0.056 119.957 119.914 -0.022 0.000 2.343 162 V HA -0.237 3.884 4.120 0.002 0.000 0.247 162 V C 1.900 177.877 176.094 -0.195 0.000 1.051 162 V CA 1.752 63.984 62.300 -0.113 0.000 1.036 162 V CB -0.328 31.407 31.823 -0.147 0.000 0.654 162 V HN 0.305 nan 8.190 nan 0.000 0.451 163 I N -0.196 120.235 120.570 -0.231 0.000 2.406 163 I HA -0.113 4.058 4.170 0.002 0.000 0.249 163 I C 2.449 178.451 176.117 -0.192 0.000 1.122 163 I CA 1.406 62.544 61.300 -0.270 0.000 1.431 163 I CB -1.383 36.469 38.000 -0.247 0.000 1.087 163 I HN 0.345 nan 8.210 nan 0.000 0.424 164 K N 0.586 120.875 120.400 -0.185 0.000 2.063 164 K HA -0.244 4.077 4.320 0.002 0.000 0.208 164 K C 2.047 178.597 176.600 -0.084 0.000 1.048 164 K CA 1.595 57.791 56.287 -0.153 0.000 0.928 164 K CB -0.066 32.289 32.500 -0.242 0.000 0.713 164 K HN 0.122 nan 8.250 nan 0.000 0.442 165 E N 1.255 121.423 120.200 -0.053 0.000 2.072 165 E HA -0.124 4.227 4.350 0.002 0.000 0.191 165 E C 1.808 178.365 176.600 -0.072 0.000 0.985 165 E CA 1.044 57.426 56.400 -0.029 0.000 0.801 165 E CB -0.152 29.544 29.700 -0.006 0.000 0.750 165 E HN 0.181 nan 8.360 nan 0.000 0.452 166 L N 0.524 121.670 121.223 -0.129 0.000 2.017 166 L HA -0.195 4.146 4.340 0.002 0.000 0.208 166 L C 2.042 178.839 176.870 -0.121 0.000 1.073 166 L CA 1.302 56.048 54.840 -0.157 0.000 0.745 166 L CB -0.486 41.418 42.059 -0.259 0.000 0.894 166 L HN 0.190 nan 8.230 nan 0.000 0.432 167 N N -0.288 118.342 118.700 -0.116 0.000 2.244 167 N HA -0.162 4.579 4.740 0.002 0.000 0.183 167 N C 1.361 176.840 175.510 -0.052 0.000 1.016 167 N CA 1.135 54.135 53.050 -0.083 0.000 0.866 167 N CB -0.327 38.112 38.487 -0.080 0.000 0.980 167 N HN 0.286 nan 8.380 nan 0.000 0.430 168 D N 0.568 120.941 120.400 -0.045 0.000 2.269 168 D HA -0.014 4.627 4.640 0.002 0.000 0.208 168 D C 1.070 177.362 176.300 -0.014 0.000 0.963 168 D CA 0.717 54.704 54.000 -0.021 0.000 0.864 168 D CB 0.048 40.844 40.800 -0.007 0.000 0.936 168 D HN 0.289 nan 8.370 nan 0.000 0.505 169 K N -0.242 120.145 120.400 -0.022 0.000 2.458 169 K HA 0.186 4.507 4.320 0.002 0.000 0.194 169 K C 0.940 177.538 176.600 -0.003 0.000 1.024 169 K CA 0.405 56.687 56.287 -0.009 0.000 1.108 169 K CB 0.719 33.212 32.500 -0.013 0.000 0.846 169 K HN 0.102 nan 8.250 nan 0.000 0.518 170 G N 1.872 110.665 108.800 -0.010 0.000 2.141 170 G HA2 -0.241 3.720 3.960 0.002 0.000 0.242 170 G HA3 -0.241 3.720 3.960 0.002 0.000 0.242 170 G C 0.045 174.947 174.900 0.003 0.000 0.982 170 G CA -0.330 44.771 45.100 0.002 0.000 0.662 170 G HN 0.273 nan 8.290 nan 0.000 0.527 171 I N 1.414 121.965 120.570 -0.033 0.000 2.330 171 I HA 0.283 4.454 4.170 0.002 0.000 0.286 171 I C 0.713 176.768 176.117 -0.104 0.000 1.025 171 I CA -0.698 60.562 61.300 -0.067 0.000 1.197 171 I CB 1.098 38.996 38.000 -0.170 0.000 1.358 171 I HN -0.038 nan 8.210 nan 0.000 0.467 172 K N 4.285 124.651 120.400 -0.057 0.000 2.319 172 K HA 0.306 4.627 4.320 0.002 0.000 0.265 172 K C 0.193 176.741 176.600 -0.086 0.000 1.000 172 K CA -0.000 56.256 56.287 -0.051 0.000 0.943 172 K CB 0.771 33.265 32.500 -0.009 0.000 0.950 172 K HN 0.649 nan 8.250 nan 0.000 0.485 173 T N -1.372 113.157 114.554 -0.043 0.000 2.906 173 T HA 0.383 4.734 4.350 0.002 0.000 0.295 173 T C -0.995 173.768 174.700 0.104 0.000 1.075 173 T CA -1.021 61.094 62.100 0.025 0.000 1.005 173 T CB 1.889 70.765 68.868 0.012 0.000 1.136 173 T HN 0.592 nan 8.240 nan 0.000 0.498 174 E N 1.018 121.297 120.200 0.132 0.000 2.255 174 E HA 0.205 4.556 4.350 0.002 0.000 0.256 174 E C -0.907 175.500 176.600 -0.322 0.000 0.887 174 E CA -0.507 55.870 56.400 -0.039 0.000 0.782 174 E CB 1.605 31.266 29.700 -0.065 0.000 1.214 174 E HN 0.706 nan 8.360 nan 0.000 0.417 175 Q N 6.124 125.632 119.800 -0.488 0.000 2.348 175 Q HA 0.127 4.468 4.340 0.002 0.000 0.251 175 Q C 0.284 175.862 176.000 -0.703 0.000 1.113 175 Q CA -0.094 55.058 55.803 -1.085 0.000 0.902 175 Q CB 0.629 29.014 28.738 -0.589 0.000 1.333 175 Q HN 0.794 nan 8.270 nan 0.000 0.457 176 L N 2.051 122.824 121.223 -0.751 0.000 2.162 176 L HA 0.023 4.364 4.340 0.002 0.000 0.205 176 L C 0.592 177.114 176.870 -0.579 0.000 1.086 176 L CA 0.740 55.270 54.840 -0.517 0.000 0.778 176 L CB 0.051 41.846 42.059 -0.440 0.000 0.928 176 L HN 0.610 nan 8.230 nan 0.000 0.446 177 Q N -0.220 119.116 119.800 -0.774 0.000 2.418 177 Q HA 0.562 4.903 4.340 0.002 0.000 0.282 177 Q C -1.334 174.283 176.000 -0.639 0.000 1.044 177 Q CA -0.322 54.985 55.803 -0.827 0.000 0.813 177 Q CB 3.470 31.163 28.738 -1.743 0.000 1.428 177 Q HN 0.033 nan 8.270 nan 0.000 0.402 178 L N 1.506 122.560 121.223 -0.281 0.000 2.661 178 L HA 0.511 4.852 4.340 0.002 0.000 0.263 178 L C -2.014 174.930 176.870 0.123 0.000 0.956 178 L CA -0.221 54.594 54.840 -0.041 0.000 0.918 178 L CB 1.534 43.565 42.059 -0.047 0.000 1.280 178 L HN 0.578 nan 8.230 nan 0.000 0.416 179 D N 1.468 122.034 120.400 0.276 0.000 2.583 179 D HA 0.345 4.986 4.640 0.002 0.000 0.248 179 D C -1.201 175.151 176.300 0.087 0.000 1.209 179 D CA -0.046 54.068 54.000 0.189 0.000 0.848 179 D CB 2.946 43.907 40.800 0.269 0.000 1.431 179 D HN 0.362 nan 8.370 nan 0.000 0.436 180 T N -0.142 114.409 114.554 -0.005 0.000 2.909 180 T HA 0.619 4.970 4.350 0.002 0.000 0.289 180 T C 0.213 174.850 174.700 -0.104 0.000 1.005 180 T CA 0.047 62.093 62.100 -0.089 0.000 1.084 180 T CB 0.800 69.594 68.868 -0.124 0.000 0.975 180 T HN 0.343 nan 8.240 nan 0.000 0.509 181 A N 4.851 127.586 122.820 -0.141 0.000 2.589 181 A HA 0.396 4.717 4.320 0.002 0.000 0.283 181 A C 1.008 178.523 177.584 -0.114 0.000 1.187 181 A CA -0.271 51.694 52.037 -0.120 0.000 0.957 181 A CB -0.124 18.811 19.000 -0.108 0.000 1.175 181 A HN 0.863 nan 8.150 nan 0.000 0.532 182 M N -2.263 117.215 119.600 -0.204 0.000 2.503 182 M HA -0.263 4.218 4.480 0.002 0.000 0.199 182 M C 0.006 176.299 176.300 -0.012 0.000 0.466 182 M CA 1.111 56.302 55.300 -0.182 0.000 0.510 182 M CB -2.731 29.846 32.600 -0.039 0.000 1.858 182 M HN 0.924 nan 8.290 nan 0.000 0.799 183 W N -1.850 119.436 121.300 -0.025 0.000 2.589 183 W HA -0.260 4.401 4.660 0.002 0.000 0.272 183 W C 0.302 176.810 176.519 -0.019 0.000 1.060 183 W CA 1.002 58.328 57.345 -0.031 0.000 0.533 183 W CB -1.564 27.865 29.460 -0.052 0.000 2.084 183 W HN 0.555 nan 8.180 nan 0.000 1.371 184 D N -0.707 119.784 120.400 0.153 0.000 2.192 184 D HA 0.353 4.994 4.640 0.002 0.000 0.246 184 D C 1.053 177.383 176.300 0.050 0.000 1.042 184 D CA 0.498 54.555 54.000 0.096 0.000 0.847 184 D CB 1.658 42.495 40.800 0.061 0.000 1.186 184 D HN -0.106 nan 8.370 nan 0.000 0.461 185 T N 2.006 116.587 114.554 0.044 0.000 2.708 185 T HA -0.163 4.188 4.350 0.002 0.000 0.266 185 T C 1.808 176.507 174.700 -0.001 0.000 1.037 185 T CA 1.893 64.006 62.100 0.022 0.000 1.146 185 T CB -0.344 68.537 68.868 0.023 0.000 0.865 185 T HN 0.479 nan 8.240 nan 0.000 0.435 186 A N 0.692 123.511 122.820 -0.002 0.000 1.930 186 A HA -0.082 4.239 4.320 0.002 0.000 0.217 186 A C 2.322 179.883 177.584 -0.038 0.000 1.175 186 A CA 1.671 53.698 52.037 -0.017 0.000 0.627 186 A CB -0.668 18.325 19.000 -0.010 0.000 0.815 186 A HN 0.702 nan 8.150 nan 0.000 0.443 187 Q N -0.747 119.031 119.800 -0.037 0.000 2.119 187 Q HA -0.093 4.248 4.340 0.002 0.000 0.201 187 Q C 2.414 178.348 176.000 -0.110 0.000 0.972 187 Q CA 1.251 57.013 55.803 -0.069 0.000 0.847 187 Q CB -0.341 28.362 28.738 -0.058 0.000 0.903 187 Q HN 0.693 nan 8.270 nan 0.000 0.433 188 A N 1.533 124.302 122.820 -0.086 0.000 1.930 188 A HA -0.205 4.115 4.320 0.002 0.000 0.217 188 A C 2.012 179.515 177.584 -0.134 0.000 1.175 188 A CA 1.485 53.452 52.037 -0.117 0.000 0.627 188 A CB -0.381 18.589 19.000 -0.050 0.000 0.815 188 A HN 0.204 nan 8.150 nan 0.000 0.443 189 K N -0.265 120.085 120.400 -0.084 0.000 2.057 189 K HA -0.246 4.075 4.320 0.002 0.000 0.207 189 K C 1.748 178.285 176.600 -0.104 0.000 1.049 189 K CA 1.953 58.198 56.287 -0.070 0.000 0.931 189 K CB -0.269 32.211 32.500 -0.034 0.000 0.714 189 K HN 0.460 nan 8.250 nan 0.000 0.440 190 D N 0.314 120.644 120.400 -0.118 0.000 2.117 190 D HA -0.177 4.463 4.640 0.002 0.000 0.198 190 D C 1.910 178.063 176.300 -0.246 0.000 0.982 190 D CA 1.253 55.172 54.000 -0.134 0.000 0.828 190 D CB 0.091 40.824 40.800 -0.111 0.000 0.967 190 D HN 0.049 nan 8.370 nan 0.000 0.464 191 K N -0.215 119.965 120.400 -0.366 0.000 2.025 191 K HA -0.088 4.233 4.320 0.002 0.000 0.207 191 K C 1.952 177.984 176.600 -0.947 0.000 1.049 191 K CA 1.196 57.060 56.287 -0.706 0.000 0.933 191 K CB -0.491 31.554 32.500 -0.760 0.000 0.714 191 K HN 0.159 nan 8.250 nan 0.000 0.438 192 M N 0.971 120.221 119.600 -0.583 0.000 2.159 192 M HA -0.113 4.368 4.480 0.002 0.000 0.263 192 M C 1.457 177.649 176.300 -0.179 0.000 1.063 192 M CA 2.006 57.128 55.300 -0.296 0.000 1.110 192 M CB -0.547 32.002 32.600 -0.085 0.000 1.374 192 M HN 0.314 nan 8.290 nan 0.000 0.411 193 D N -0.396 119.914 120.400 -0.150 0.000 2.123 193 D HA -0.137 4.504 4.640 0.002 0.000 0.196 193 D C 1.846 178.096 176.300 -0.082 0.000 0.992 193 D CA 1.753 55.727 54.000 -0.043 0.000 0.833 193 D CB -0.090 40.742 40.800 0.053 0.000 0.954 193 D HN 0.443 nan 8.370 nan 0.000 0.455 194 A N 0.036 122.763 122.820 -0.155 0.000 1.902 194 A HA -0.154 4.167 4.320 0.002 0.000 0.217 194 A C 2.008 179.603 177.584 0.018 0.000 1.181 194 A CA 1.331 53.309 52.037 -0.097 0.000 0.623 194 A CB -1.193 17.699 19.000 -0.180 0.000 0.818 194 A HN 0.455 nan 8.150 nan 0.000 0.443 195 W N -0.112 121.135 121.300 -0.089 0.000 2.363 195 W HA -0.009 4.652 4.660 0.002 0.000 0.296 195 W C 1.850 178.280 176.519 -0.148 0.000 1.212 195 W CA 0.559 57.842 57.345 -0.104 0.000 1.260 195 W CB -1.178 28.224 29.460 -0.097 0.000 1.131 195 W HN 0.264 nan 8.180 nan 0.000 0.530 196 L N 0.091 121.296 121.223 -0.029 0.000 2.478 196 L HA -0.069 4.272 4.340 0.002 0.000 0.223 196 L C 1.778 178.504 176.870 -0.239 0.000 1.140 196 L CA 0.766 55.438 54.840 -0.281 0.000 0.842 196 L CB -0.533 41.060 42.059 -0.777 0.000 0.953 196 L HN -0.207 nan 8.230 nan 0.000 0.452 197 S N -0.709 114.940 115.700 -0.085 0.000 2.556 197 S HA 0.211 4.682 4.470 0.002 0.000 0.216 197 S C 0.822 175.447 174.600 0.042 0.000 0.970 197 S CA 0.138 58.363 58.200 0.043 0.000 0.912 197 S CB 0.442 63.694 63.200 0.087 0.000 0.790 197 S HN 0.468 nan 8.310 nan 0.000 0.504 198 G N 1.748 110.570 108.800 0.037 0.000 2.887 198 G HA2 0.470 4.431 3.960 0.002 0.000 0.277 198 G HA3 0.470 4.431 3.960 0.002 0.000 0.277 198 G C -2.150 172.760 174.900 0.016 0.000 1.346 198 G CA -1.292 43.831 45.100 0.038 0.000 1.058 198 G HN -0.025 nan 8.290 nan 0.000 0.535 199 P HA -0.046 nan 4.420 nan 0.000 0.219 199 P C 1.081 178.366 177.300 -0.026 0.000 1.146 199 P CA 0.795 63.889 63.100 -0.011 0.000 0.808 199 P CB 0.279 31.969 31.700 -0.017 0.000 0.779 200 N N -1.001 117.674 118.700 -0.042 0.000 2.322 200 N HA 0.120 4.861 4.740 0.002 0.000 0.194 200 N C 1.456 176.935 175.510 -0.051 0.000 1.126 200 N CA 0.438 53.447 53.050 -0.069 0.000 0.845 200 N CB -0.184 38.220 38.487 -0.138 0.000 0.976 200 N HN 0.032 nan 8.380 nan 0.000 0.475 201 A N 1.505 124.309 122.820 -0.027 0.000 1.927 201 A HA -0.170 4.151 4.320 0.002 0.000 0.220 201 A C 1.764 179.337 177.584 -0.018 0.000 1.185 201 A CA 1.486 53.508 52.037 -0.026 0.000 0.639 201 A CB -0.207 18.780 19.000 -0.022 0.000 0.820 201 A HN 0.225 nan 8.150 nan 0.000 0.451 202 N N -1.074 117.621 118.700 -0.008 0.000 2.280 202 N HA 0.082 4.823 4.740 0.002 0.000 0.192 202 N C 0.912 176.425 175.510 0.004 0.000 1.109 202 N CA 0.466 53.518 53.050 0.003 0.000 0.855 202 N CB 0.346 38.840 38.487 0.012 0.000 0.974 202 N HN 0.589 nan 8.380 nan 0.000 0.482 203 K N 0.028 120.421 120.400 -0.012 0.000 2.354 203 K HA 0.287 4.608 4.320 0.002 0.000 0.194 203 K C 0.315 176.907 176.600 -0.012 0.000 1.038 203 K CA -0.030 56.252 56.287 -0.009 0.000 1.052 203 K CB 0.985 33.465 32.500 -0.033 0.000 0.861 203 K HN 0.041 nan 8.250 nan 0.000 0.535 204 I N 2.315 122.866 120.570 -0.032 0.000 2.587 204 I HA -0.088 4.083 4.170 0.002 0.000 0.284 204 I C 0.998 177.122 176.117 0.011 0.000 1.134 204 I CA 0.572 61.849 61.300 -0.037 0.000 1.410 204 I CB 0.702 38.671 38.000 -0.051 0.000 1.392 204 I HN 0.184 nan 8.210 nan 0.000 0.545 205 E N 4.366 124.598 120.200 0.053 0.000 2.290 205 E HA 0.178 4.529 4.350 0.002 0.000 0.197 205 E C -0.466 176.172 176.600 0.063 0.000 0.948 205 E CA 0.394 56.864 56.400 0.117 0.000 0.895 205 E CB 0.897 30.769 29.700 0.285 0.000 0.865 205 E HN 0.384 nan 8.360 nan 0.000 0.486 206 V N 1.466 121.426 119.914 0.076 0.000 2.808 206 V HA 0.231 4.352 4.120 0.002 0.000 0.308 206 V C -0.732 175.431 176.094 0.116 0.000 1.099 206 V CA -0.898 61.448 62.300 0.077 0.000 0.920 206 V CB 2.406 34.306 31.823 0.129 0.000 1.014 206 V HN -0.162 nan 8.190 nan 0.000 0.425 207 V N 5.624 125.606 119.914 0.113 0.000 2.394 207 V HA 0.535 4.656 4.120 0.002 0.000 0.282 207 V C -0.223 175.992 176.094 0.202 0.000 1.031 207 V CA -0.317 62.073 62.300 0.150 0.000 0.881 207 V CB 1.557 33.445 31.823 0.108 0.000 0.982 207 V HN 0.650 nan 8.190 nan 0.000 0.451 208 I N 4.213 124.900 120.570 0.195 0.000 2.406 208 I HA 0.771 4.942 4.170 0.002 0.000 0.290 208 I C 0.166 176.372 176.117 0.148 0.000 0.999 208 I CA -0.444 60.947 61.300 0.153 0.000 1.124 208 I CB 1.846 39.861 38.000 0.025 0.000 1.289 208 I HN 0.677 nan 8.210 nan 0.000 0.441 209 A N 4.419 127.321 122.820 0.136 0.000 2.401 209 A HA 0.462 4.783 4.320 0.002 0.000 0.310 209 A C 0.151 177.802 177.584 0.112 0.000 1.075 209 A CA -0.712 51.395 52.037 0.117 0.000 0.746 209 A CB 0.923 19.990 19.000 0.112 0.000 1.277 209 A HN 0.843 nan 8.150 nan 0.000 0.425 210 N N 0.402 119.162 118.700 0.099 0.000 2.453 210 N HA -0.097 4.644 4.740 0.002 0.000 0.183 210 N C 0.122 175.804 175.510 0.286 0.000 1.041 210 N CA 0.934 54.077 53.050 0.156 0.000 0.900 210 N CB 0.056 38.590 38.487 0.077 0.000 0.961 210 N HN 0.798 nan 8.380 nan 0.000 0.443 211 N N -1.041 117.816 118.700 0.261 0.000 2.853 211 N HA 0.110 4.851 4.740 0.002 0.000 0.258 211 N C -0.553 175.044 175.510 0.145 0.000 1.444 211 N CA -0.543 52.641 53.050 0.225 0.000 0.837 211 N CB 0.637 39.298 38.487 0.290 0.000 1.489 211 N HN -0.364 nan 8.380 nan 0.000 0.529 212 D N 0.063 120.524 120.400 0.103 0.000 2.183 212 D HA 0.061 4.702 4.640 0.002 0.000 0.203 212 D C 1.706 178.045 176.300 0.065 0.000 0.969 212 D CA 1.749 55.789 54.000 0.067 0.000 0.842 212 D CB -0.405 40.420 40.800 0.042 0.000 0.957 212 D HN 0.674 nan 8.370 nan 0.000 0.484 213 A N 0.654 123.523 122.820 0.082 0.000 1.883 213 A HA -0.187 4.134 4.320 0.002 0.000 0.217 213 A C 2.237 179.862 177.584 0.069 0.000 1.186 213 A CA 1.449 53.529 52.037 0.072 0.000 0.624 213 A CB -0.538 18.517 19.000 0.093 0.000 0.822 213 A HN 0.169 nan 8.150 nan 0.000 0.444 214 M N -0.720 118.936 119.600 0.094 0.000 2.175 214 M HA -0.076 4.405 4.480 0.002 0.000 0.264 214 M C 2.528 178.858 176.300 0.050 0.000 1.063 214 M CA 1.175 56.512 55.300 0.062 0.000 1.119 214 M CB -0.422 32.216 32.600 0.064 0.000 1.377 214 M HN 0.473 nan 8.290 nan 0.000 0.415 215 A N 0.617 123.474 122.820 0.061 0.000 1.908 215 A HA -0.188 4.133 4.320 0.002 0.000 0.218 215 A C 2.149 179.742 177.584 0.016 0.000 1.181 215 A CA 1.732 53.795 52.037 0.042 0.000 0.627 215 A CB -0.634 18.390 19.000 0.040 0.000 0.818 215 A HN 0.469 nan 8.150 nan 0.000 0.445 216 M N -0.831 118.779 119.600 0.016 0.000 2.132 216 M HA -0.073 4.408 4.480 0.002 0.000 0.263 216 M C 2.339 178.641 176.300 0.004 0.000 1.065 216 M CA 1.314 56.616 55.300 0.005 0.000 1.122 216 M CB -0.609 31.996 32.600 0.008 0.000 1.365 216 M HN 0.513 nan 8.290 nan 0.000 0.411 217 G N 0.194 108.998 108.800 0.006 0.000 2.440 217 G HA2 -0.163 3.798 3.960 0.002 0.000 0.218 217 G HA3 -0.163 3.798 3.960 0.002 0.000 0.218 217 G C 1.629 176.524 174.900 -0.008 0.000 1.154 217 G CA 1.044 46.140 45.100 -0.005 0.000 0.767 217 G HN 0.535 nan 8.290 nan 0.000 0.552 218 A N 0.068 122.888 122.820 -0.000 0.000 1.902 218 A HA 0.096 4.417 4.320 0.002 0.000 0.217 218 A C 2.588 180.177 177.584 0.009 0.000 1.181 218 A CA 1.717 53.760 52.037 0.010 0.000 0.623 218 A CB -0.602 18.422 19.000 0.041 0.000 0.818 218 A HN 0.254 nan 8.150 nan 0.000 0.443 219 V N 0.317 120.230 119.914 -0.002 0.000 2.407 219 V HA -0.220 3.901 4.120 0.002 0.000 0.248 219 V C 2.559 178.655 176.094 0.003 0.000 1.055 219 V CA 2.124 64.418 62.300 -0.011 0.000 1.049 219 V CB -0.636 31.173 31.823 -0.024 0.000 0.662 219 V HN 0.527 nan 8.190 nan 0.000 0.455 220 E N 0.155 120.358 120.200 0.005 0.000 2.106 220 E HA -0.155 4.196 4.350 0.002 0.000 0.192 220 E C 2.362 178.981 176.600 0.032 0.000 0.984 220 E CA 1.434 57.841 56.400 0.011 0.000 0.806 220 E CB -0.372 29.331 29.700 0.004 0.000 0.750 220 E HN 0.582 nan 8.360 nan 0.000 0.458 221 A N 1.122 123.966 122.820 0.041 0.000 1.930 221 A HA -0.111 4.210 4.320 0.002 0.000 0.217 221 A C 2.366 180.041 177.584 0.151 0.000 1.175 221 A CA 0.874 52.971 52.037 0.100 0.000 0.627 221 A CB -0.634 18.397 19.000 0.051 0.000 0.815 221 A HN 0.156 nan 8.150 nan 0.000 0.443 222 L N -0.588 120.681 121.223 0.077 0.000 2.046 222 L HA -0.208 4.133 4.340 0.002 0.000 0.208 222 L C 2.646 179.564 176.870 0.080 0.000 1.077 222 L CA 1.988 56.870 54.840 0.070 0.000 0.747 222 L CB -0.375 41.696 42.059 0.020 0.000 0.896 222 L HN 0.488 nan 8.230 nan 0.000 0.432 223 K N 0.390 120.820 120.400 0.049 0.000 2.057 223 K HA -0.180 4.141 4.320 0.002 0.000 0.207 223 K C 2.124 178.743 176.600 0.031 0.000 1.049 223 K CA 1.302 57.608 56.287 0.031 0.000 0.931 223 K CB -0.105 32.403 32.500 0.014 0.000 0.714 223 K HN 0.250 nan 8.250 nan 0.000 0.440 224 A N 0.672 123.513 122.820 0.034 0.000 1.978 224 A HA -0.169 4.152 4.320 0.002 0.000 0.220 224 A C 1.515 179.036 177.584 -0.105 0.000 1.170 224 A CA 1.387 53.403 52.037 -0.037 0.000 0.636 224 A CB -0.646 18.323 19.000 -0.051 0.000 0.810 224 A HN 0.453 nan 8.150 nan 0.000 0.448 225 H N -1.646 117.424 119.070 0.000 0.000 2.526 225 H HA 0.047 4.604 4.556 0.002 0.000 0.274 225 H C 0.302 175.633 175.328 0.005 0.000 0.999 225 H CA 0.386 56.437 56.048 0.005 0.000 1.157 225 H CB 0.086 29.855 29.762 0.011 0.000 1.407 225 H HN 0.537 nan 8.280 nan 0.000 0.568 226 N N 1.487 120.237 118.700 0.082 0.000 2.738 226 N HA -0.168 4.573 4.740 0.002 0.000 0.249 226 N C -0.197 175.349 175.510 0.059 0.000 1.047 226 N CA 0.390 53.472 53.050 0.052 0.000 0.707 226 N CB -0.655 37.853 38.487 0.036 0.000 0.937 226 N HN 0.260 nan 8.380 nan 0.000 0.545 227 K N -0.727 119.712 120.400 0.065 0.000 2.676 227 K HA 0.292 4.613 4.320 0.002 0.000 0.205 227 K C 0.697 177.305 176.600 0.014 0.000 1.084 227 K CA -0.083 56.228 56.287 0.041 0.000 1.057 227 K CB 0.260 32.786 32.500 0.044 0.000 0.791 227 K HN 0.148 nan 8.250 nan 0.000 0.484 228 S N 0.806 116.514 115.700 0.013 0.000 2.500 228 S HA -0.112 4.359 4.470 0.002 0.000 0.239 228 S C 1.808 176.393 174.600 -0.026 0.000 0.989 228 S CA 1.252 59.446 58.200 -0.009 0.000 0.951 228 S CB -0.108 63.091 63.200 -0.002 0.000 0.759 228 S HN 0.452 nan 8.310 nan 0.000 0.523 229 S N 1.166 116.858 115.700 -0.013 0.000 2.469 229 S HA 0.034 4.505 4.470 0.002 0.000 0.238 229 S C 0.617 175.157 174.600 -0.099 0.000 0.998 229 S CA 0.375 58.566 58.200 -0.014 0.000 0.957 229 S CB -0.626 62.585 63.200 0.018 0.000 0.764 229 S HN 0.461 nan 8.310 nan 0.000 0.514 230 I N 4.215 124.715 120.570 -0.116 0.000 2.416 230 I HA 0.265 4.436 4.170 0.002 0.000 0.288 230 I C -2.179 173.767 176.117 -0.285 0.000 1.051 230 I CA -2.448 58.734 61.300 -0.197 0.000 1.375 230 I CB 0.981 38.920 38.000 -0.102 0.000 1.407 230 I HN 0.074 nan 8.210 nan 0.000 0.516 231 P HA 0.201 nan 4.420 nan 0.000 0.279 231 P C -0.894 176.186 177.300 -0.366 0.000 1.239 231 P CA -0.175 62.585 63.100 -0.567 0.000 0.789 231 P CB 1.574 32.596 31.700 -1.131 0.000 0.933 232 V N 3.693 123.355 119.914 -0.420 0.000 2.604 232 V HA 0.454 4.575 4.120 0.002 0.000 0.305 232 V C -0.285 175.524 176.094 -0.474 0.000 1.043 232 V CA -0.400 61.749 62.300 -0.251 0.000 0.888 232 V CB 1.270 33.010 31.823 -0.139 0.000 0.995 232 V HN 0.377 nan 8.190 nan 0.000 0.429 233 F N 1.832 121.765 119.950 -0.029 0.000 2.520 233 F HA 0.846 5.373 4.527 0.001 0.000 0.322 233 F C 0.777 176.581 175.800 0.006 0.000 1.103 233 F CA -0.318 57.674 58.000 -0.013 0.000 0.926 233 F CB 2.322 41.320 39.000 -0.003 0.000 1.154 233 F HN 0.653 nan 8.300 nan 0.000 0.453 234 G N 0.768 109.666 108.800 0.163 0.000 3.175 234 G HA2 0.755 4.716 3.960 0.002 0.000 0.255 234 G HA3 0.755 4.716 3.960 0.002 0.000 0.255 234 G C -1.821 173.151 174.900 0.121 0.000 1.352 234 G CA -0.918 44.254 45.100 0.120 0.000 1.037 234 G HN 0.474 nan 8.290 nan 0.000 0.556 235 V N -0.041 119.935 119.914 0.103 0.000 2.733 235 V HA 0.610 4.731 4.120 0.002 0.000 0.306 235 V C -0.591 175.552 176.094 0.081 0.000 1.084 235 V CA -0.373 61.983 62.300 0.093 0.000 0.905 235 V CB 2.033 33.909 31.823 0.089 0.000 1.010 235 V HN 0.901 nan 8.190 nan 0.000 0.424 236 D N 2.731 123.180 120.400 0.080 0.000 4.339 236 D HA -0.094 4.547 4.640 0.002 0.000 0.115 236 D C 0.929 177.269 176.300 0.067 0.000 0.409 236 D CA 0.960 55.008 54.000 0.081 0.000 0.597 236 D CB -0.846 39.990 40.800 0.060 0.000 1.630 236 D HN 1.590 nan 8.370 nan 0.000 0.168 237 A N 0.994 123.823 122.820 0.015 0.000 2.745 237 A HA -0.234 4.087 4.320 0.002 0.000 0.296 237 A C 0.451 178.017 177.584 -0.030 0.000 1.500 237 A CA 1.108 53.103 52.037 -0.070 0.000 0.766 237 A CB -2.281 16.631 19.000 -0.147 0.000 1.030 237 A HN 0.428 nan 8.150 nan 0.000 0.489 238 L N -0.388 120.836 121.223 0.002 0.000 2.483 238 L HA 0.108 4.449 4.340 0.002 0.000 0.276 238 L C -0.070 176.802 176.870 0.003 0.000 1.213 238 L CA -1.039 53.812 54.840 0.019 0.000 0.843 238 L CB 0.151 42.224 42.059 0.023 0.000 1.107 238 L HN 0.260 nan 8.230 nan 0.000 0.487 239 P HA -0.218 nan 4.420 nan 0.000 0.216 239 P C 0.955 178.261 177.300 0.010 0.000 1.150 239 P CA 1.420 64.534 63.100 0.023 0.000 0.837 239 P CB 0.005 31.727 31.700 0.037 0.000 0.786 240 E N 0.523 120.729 120.200 0.009 0.000 2.208 240 E HA -0.089 4.262 4.350 0.002 0.000 0.193 240 E C 1.910 178.507 176.600 -0.005 0.000 0.988 240 E CA 1.261 57.664 56.400 0.005 0.000 0.828 240 E CB -0.992 28.713 29.700 0.008 0.000 0.763 240 E HN 0.185 nan 8.360 nan 0.000 0.478 241 A N 1.843 124.656 122.820 -0.011 0.000 1.930 241 A HA 0.074 4.395 4.320 0.002 0.000 0.215 241 A C 2.443 180.001 177.584 -0.044 0.000 1.176 241 A CA 0.572 52.595 52.037 -0.025 0.000 0.632 241 A CB -0.567 18.420 19.000 -0.021 0.000 0.819 241 A HN 0.208 nan 8.150 nan 0.000 0.445 242 L N -0.572 120.618 121.223 -0.054 0.000 2.131 242 L HA -0.194 4.147 4.340 0.002 0.000 0.210 242 L C 3.000 179.854 176.870 -0.028 0.000 1.092 242 L CA 0.970 55.769 54.840 -0.068 0.000 0.759 242 L CB -0.582 41.424 42.059 -0.088 0.000 0.903 242 L HN 0.438 nan 8.230 nan 0.000 0.435 243 A N 0.221 123.035 122.820 -0.011 0.000 1.972 243 A HA -0.125 4.196 4.320 0.002 0.000 0.219 243 A C 2.224 179.803 177.584 -0.009 0.000 1.169 243 A CA 1.274 53.311 52.037 -0.001 0.000 0.635 243 A CB -0.506 18.497 19.000 0.004 0.000 0.810 243 A HN 0.399 nan 8.150 nan 0.000 0.446 244 L N -0.757 120.454 121.223 -0.020 0.000 2.240 244 L HA -0.074 4.267 4.340 0.002 0.000 0.211 244 L C 2.353 179.200 176.870 -0.039 0.000 1.106 244 L CA 0.455 55.278 54.840 -0.028 0.000 0.793 244 L CB -0.478 41.560 42.059 -0.036 0.000 0.927 244 L HN 0.209 nan 8.230 nan 0.000 0.446 245 V N 0.414 120.301 119.914 -0.046 0.000 2.343 245 V HA -0.303 3.818 4.120 0.002 0.000 0.247 245 V C 2.605 178.690 176.094 -0.015 0.000 1.051 245 V CA 1.856 64.128 62.300 -0.047 0.000 1.036 245 V CB -0.521 31.268 31.823 -0.055 0.000 0.654 245 V HN 0.448 nan 8.190 nan 0.000 0.451 246 K N 0.824 121.222 120.400 -0.003 0.000 2.057 246 K HA -0.192 4.129 4.320 0.002 0.000 0.207 246 K C 2.274 178.882 176.600 0.012 0.000 1.049 246 K CA 1.859 58.155 56.287 0.014 0.000 0.931 246 K CB -0.225 32.287 32.500 0.020 0.000 0.714 246 K HN 0.612 nan 8.250 nan 0.000 0.440 247 S N -1.239 114.463 115.700 0.003 0.000 2.522 247 S HA 0.075 4.545 4.470 0.002 0.000 0.227 247 S C 1.355 175.956 174.600 0.003 0.000 0.986 247 S CA 0.753 58.956 58.200 0.004 0.000 0.929 247 S CB 0.149 63.349 63.200 -0.000 0.000 0.769 247 S HN 0.588 nan 8.310 nan 0.000 0.529 248 G N 0.414 109.212 108.800 -0.005 0.000 2.175 248 G HA2 -0.212 3.749 3.960 0.002 0.000 0.244 248 G HA3 -0.212 3.749 3.960 0.002 0.000 0.244 248 G C 0.942 175.824 174.900 -0.029 0.000 0.982 248 G CA 0.114 45.212 45.100 -0.004 0.000 0.641 248 G HN 1.207 nan 8.290 nan 0.000 0.527 249 A N -1.038 121.760 122.820 -0.038 0.000 2.067 249 A HA 0.613 4.934 4.320 0.002 0.000 0.217 249 A C 1.045 178.572 177.584 -0.094 0.000 1.156 249 A CA 1.679 53.685 52.037 -0.052 0.000 0.683 249 A CB 0.106 19.085 19.000 -0.035 0.000 0.808 249 A HN 1.292 nan 8.150 nan 0.000 0.455 250 L N -1.668 119.487 121.223 -0.112 0.000 2.341 250 L HA 0.712 5.053 4.340 0.002 0.000 0.278 250 L C 0.963 177.682 176.870 -0.251 0.000 1.005 250 L CA 0.168 54.901 54.840 -0.178 0.000 0.818 250 L CB 1.540 43.523 42.059 -0.127 0.000 1.259 250 L HN 0.071 nan 8.230 nan 0.000 0.418 251 A N 3.425 125.962 122.820 -0.472 0.000 1.970 251 A HA 0.583 4.904 4.320 0.002 0.000 0.216 251 A C 0.887 178.151 177.584 -0.533 0.000 1.170 251 A CA 1.092 52.773 52.037 -0.595 0.000 0.645 251 A CB -0.555 17.804 19.000 -1.070 0.000 0.816 251 A HN 0.973 nan 8.150 nan 0.000 0.447 252 G N -3.465 105.059 108.800 -0.461 0.000 2.489 252 G HA2 0.494 4.455 3.960 0.002 0.000 0.291 252 G HA3 0.494 4.455 3.960 0.002 0.000 0.291 252 G C -0.876 174.055 174.900 0.052 0.000 1.487 252 G CA 0.412 45.472 45.100 -0.066 0.000 0.795 252 G HN 0.517 nan 8.290 nan 0.000 0.513 253 T N -1.967 112.636 114.554 0.082 0.000 2.647 253 T HA 0.719 5.070 4.350 0.002 0.000 0.295 253 T C -1.696 173.059 174.700 0.091 0.000 1.126 253 T CA -0.302 61.847 62.100 0.080 0.000 1.040 253 T CB 1.789 70.662 68.868 0.009 0.000 1.472 253 T HN 1.066 nan 8.240 nan 0.000 0.500 254 V N 2.410 122.376 119.914 0.087 0.000 2.569 254 V HA 0.574 4.695 4.120 0.002 0.000 0.301 254 V C -0.706 175.477 176.094 0.149 0.000 1.044 254 V CA -0.840 61.536 62.300 0.126 0.000 0.874 254 V CB 1.462 33.358 31.823 0.121 0.000 1.002 254 V HN 0.840 nan 8.190 nan 0.000 0.424 255 L N 4.700 126.029 121.223 0.177 0.000 2.290 255 L HA 0.529 4.870 4.340 0.002 0.000 0.284 255 L C 0.182 177.206 176.870 0.256 0.000 1.078 255 L CA 0.397 55.362 54.840 0.208 0.000 0.815 255 L CB 0.934 43.145 42.059 0.254 0.000 1.162 255 L HN 0.675 nan 8.230 nan 0.000 0.435 256 N N 3.221 122.058 118.700 0.228 0.000 2.406 256 N HA 0.050 4.791 4.740 0.002 0.000 0.251 256 N C -0.824 174.790 175.510 0.173 0.000 1.069 256 N CA -0.232 52.827 53.050 0.015 0.000 0.947 256 N CB 0.517 38.956 38.487 -0.081 0.000 1.111 256 N HN 0.547 nan 8.380 nan 0.000 0.497 257 D N 3.489 123.918 120.400 0.048 0.000 2.545 257 D HA 0.166 4.807 4.640 0.002 0.000 0.227 257 D C 1.018 177.418 176.300 0.166 0.000 1.150 257 D CA -0.186 53.894 54.000 0.133 0.000 1.046 257 D CB 0.058 40.910 40.800 0.086 0.000 1.098 257 D HN 0.586 nan 8.370 nan 0.000 0.502 258 A N 3.776 126.723 122.820 0.212 0.000 1.908 258 A HA -0.244 4.077 4.320 0.002 0.000 0.218 258 A C 2.063 179.631 177.584 -0.027 0.000 1.181 258 A CA 1.054 53.090 52.037 -0.001 0.000 0.627 258 A CB -0.215 18.631 19.000 -0.257 0.000 0.818 258 A HN 0.446 nan 8.150 nan 0.000 0.445 259 N N 0.588 119.295 118.700 0.012 0.000 2.120 259 N HA -0.124 4.617 4.740 0.002 0.000 0.188 259 N C 1.375 176.906 175.510 0.036 0.000 1.024 259 N CA 1.392 54.443 53.050 0.002 0.000 0.852 259 N CB -0.489 38.007 38.487 0.015 0.000 1.003 259 N HN 0.492 nan 8.380 nan 0.000 0.424 260 N N 0.894 119.647 118.700 0.089 0.000 2.300 260 N HA -0.091 4.650 4.740 0.002 0.000 0.179 260 N C 1.669 177.180 175.510 0.001 0.000 1.016 260 N CA 0.290 53.446 53.050 0.177 0.000 0.876 260 N CB -0.088 38.574 38.487 0.292 0.000 0.979 260 N HN 0.458 nan 8.380 nan 0.000 0.432 261 Q N 0.779 120.568 119.800 -0.018 0.000 2.096 261 Q HA -0.079 4.262 4.340 0.002 0.000 0.204 261 Q C 1.840 177.723 176.000 -0.195 0.000 0.982 261 Q CA 1.577 57.322 55.803 -0.097 0.000 0.850 261 Q CB -0.001 28.770 28.738 0.055 0.000 0.901 261 Q HN 0.315 nan 8.270 nan 0.000 0.422 262 A N 1.110 123.843 122.820 -0.146 0.000 1.877 262 A HA -0.218 4.103 4.320 0.002 0.000 0.216 262 A C 2.025 179.513 177.584 -0.161 0.000 1.186 262 A CA 1.707 53.631 52.037 -0.189 0.000 0.620 262 A CB -0.539 18.377 19.000 -0.140 0.000 0.822 262 A HN 0.374 nan 8.150 nan 0.000 0.443 263 K N -0.438 119.916 120.400 -0.077 0.000 2.057 263 K HA -0.053 4.268 4.320 0.002 0.000 0.206 263 K C 2.175 178.689 176.600 -0.145 0.000 1.050 263 K CA 1.156 57.471 56.287 0.047 0.000 0.935 263 K CB -0.316 32.343 32.500 0.265 0.000 0.715 263 K HN 0.360 nan 8.250 nan 0.000 0.439 264 A N 0.470 122.866 122.820 -0.707 0.000 1.902 264 A HA -0.132 4.189 4.320 0.002 0.000 0.217 264 A C 2.176 179.312 177.584 -0.747 0.000 1.181 264 A CA 2.144 53.300 52.037 -1.468 0.000 0.623 264 A CB -1.007 16.869 19.000 -1.873 0.000 0.818 264 A HN 0.414 nan 8.150 nan 0.000 0.443 265 T N -0.980 113.252 114.554 -0.537 0.000 2.708 265 T HA -0.129 4.222 4.350 0.002 0.000 0.266 265 T C 1.630 176.118 174.700 -0.353 0.000 1.037 265 T CA 1.597 63.415 62.100 -0.470 0.000 1.146 265 T CB -0.389 68.067 68.868 -0.686 0.000 0.865 265 T HN 0.483 nan 8.240 nan 0.000 0.435 266 F N 1.995 121.728 119.950 -0.362 0.000 2.146 266 F HA -0.111 4.417 4.527 0.000 0.000 0.298 266 F C 2.001 177.691 175.800 -0.184 0.000 1.096 266 F CA 1.262 59.117 58.000 -0.242 0.000 1.275 266 F CB -0.136 38.756 39.000 -0.180 0.000 1.008 266 F HN 0.029 nan 8.300 nan 0.000 0.480 267 D N 0.401 120.700 120.400 -0.170 0.000 2.117 267 D HA -0.145 4.496 4.640 0.002 0.000 0.197 267 D C 2.214 178.344 176.300 -0.284 0.000 0.987 267 D CA 1.218 55.124 54.000 -0.157 0.000 0.829 267 D CB -0.380 40.498 40.800 0.130 0.000 0.961 267 D HN 0.237 nan 8.370 nan 0.000 0.460 268 L N 0.772 121.788 121.223 -0.344 0.000 2.056 268 L HA -0.043 4.298 4.340 0.002 0.000 0.207 268 L C 2.379 179.026 176.870 -0.372 0.000 1.078 268 L CA 1.284 55.904 54.840 -0.367 0.000 0.749 268 L CB -0.823 40.979 42.059 -0.429 0.000 0.901 268 L HN -0.056 nan 8.230 nan 0.000 0.433 269 A N -0.760 121.825 122.820 -0.390 0.000 1.902 269 A HA -0.256 4.065 4.320 0.002 0.000 0.217 269 A C 2.423 179.779 177.584 -0.380 0.000 1.181 269 A CA 1.950 53.780 52.037 -0.345 0.000 0.623 269 A CB -0.478 18.329 19.000 -0.323 0.000 0.818 269 A HN 0.379 nan 8.150 nan 0.000 0.443 270 K N -0.209 119.854 120.400 -0.561 0.000 2.025 270 K HA -0.142 4.179 4.320 0.002 0.000 0.207 270 K C 1.842 178.270 176.600 -0.287 0.000 1.049 270 K CA 1.627 57.618 56.287 -0.493 0.000 0.933 270 K CB -0.310 31.757 32.500 -0.721 0.000 0.714 270 K HN 0.617 nan 8.250 nan 0.000 0.438 271 N N 0.230 118.775 118.700 -0.259 0.000 2.069 271 N HA -0.146 4.595 4.740 0.002 0.000 0.191 271 N C 1.799 177.212 175.510 -0.161 0.000 1.031 271 N CA 1.262 54.207 53.050 -0.175 0.000 0.852 271 N CB -0.039 38.351 38.487 -0.162 0.000 1.018 271 N HN 0.109 nan 8.380 nan 0.000 0.423 272 L N 0.384 121.490 121.223 -0.195 0.000 2.141 272 L HA -0.069 4.272 4.340 0.002 0.000 0.209 272 L C 2.470 179.274 176.870 -0.110 0.000 1.094 272 L CA 0.627 55.378 54.840 -0.148 0.000 0.763 272 L CB -0.421 41.538 42.059 -0.166 0.000 0.908 272 L HN 0.207 nan 8.230 nan 0.000 0.437 273 A N -0.312 122.432 122.820 -0.128 0.000 1.972 273 A HA -0.207 4.114 4.320 0.002 0.000 0.219 273 A C 1.736 179.276 177.584 -0.072 0.000 1.169 273 A CA 1.824 53.805 52.037 -0.093 0.000 0.635 273 A CB -0.384 18.549 19.000 -0.111 0.000 0.810 273 A HN 0.333 nan 8.150 nan 0.000 0.446 274 D N -1.144 119.206 120.400 -0.084 0.000 2.349 274 D HA 0.240 4.881 4.640 0.002 0.000 0.224 274 D C 1.343 177.614 176.300 -0.048 0.000 1.029 274 D CA 1.040 55.004 54.000 -0.061 0.000 0.879 274 D CB -0.109 40.651 40.800 -0.065 0.000 0.906 274 D HN 0.584 nan 8.370 nan 0.000 0.528 275 G N 1.127 109.896 108.800 -0.052 0.000 2.160 275 G HA2 -0.320 3.641 3.960 0.002 0.000 0.251 275 G HA3 -0.320 3.641 3.960 0.002 0.000 0.251 275 G C 0.332 175.209 174.900 -0.039 0.000 1.008 275 G CA 0.246 45.324 45.100 -0.038 0.000 0.724 275 G HN 0.316 nan 8.290 nan 0.000 0.514 276 K N -0.183 120.185 120.400 -0.054 0.000 2.210 276 K HA 0.599 4.920 4.320 0.002 0.000 0.236 276 K C 1.069 177.634 176.600 -0.058 0.000 1.016 276 K CA -0.395 55.862 56.287 -0.049 0.000 0.913 276 K CB 0.924 33.392 32.500 -0.053 0.000 1.141 276 K HN 0.266 nan 8.250 nan 0.000 0.462 277 G N -0.122 108.651 108.800 -0.045 0.000 2.432 277 G HA2 0.198 4.159 3.960 0.002 0.000 0.239 277 G HA3 0.198 4.159 3.960 0.002 0.000 0.239 277 G C 0.947 175.790 174.900 -0.095 0.000 1.291 277 G CA 0.120 45.194 45.100 -0.044 0.000 0.863 277 G HN 0.652 nan 8.290 nan 0.000 0.560 278 A N 2.284 125.009 122.820 -0.159 0.000 1.948 278 A HA 0.064 4.385 4.320 0.002 0.000 0.220 278 A C 2.390 179.861 177.584 -0.188 0.000 1.177 278 A CA 2.467 54.315 52.037 -0.314 0.000 0.636 278 A CB -0.259 18.316 19.000 -0.709 0.000 0.815 278 A HN 1.486 nan 8.150 nan 0.000 0.449 279 A N -0.674 122.098 122.820 -0.079 0.000 2.465 279 A HA 0.354 4.675 4.320 0.002 0.000 0.255 279 A C -0.307 177.290 177.584 0.021 0.000 1.274 279 A CA -0.273 51.776 52.037 0.019 0.000 0.920 279 A CB -0.173 18.869 19.000 0.070 0.000 1.033 279 A HN 0.327 nan 8.150 nan 0.000 0.516 280 D N 0.280 120.672 120.400 -0.014 0.000 2.493 280 D HA 0.363 5.004 4.640 0.002 0.000 0.240 280 D C 1.424 177.722 176.300 -0.003 0.000 1.142 280 D CA 1.922 55.915 54.000 -0.011 0.000 0.872 280 D CB 0.534 41.319 40.800 -0.025 0.000 1.173 280 D HN 0.484 nan 8.370 nan 0.000 0.467 281 G N 1.586 110.382 108.800 -0.006 0.000 2.184 281 G HA2 -0.253 3.708 3.960 0.002 0.000 0.264 281 G HA3 -0.253 3.708 3.960 0.002 0.000 0.264 281 G C 0.574 175.467 174.900 -0.011 0.000 0.975 281 G CA 0.890 45.985 45.100 -0.008 0.000 0.642 281 G HN 0.872 nan 8.290 nan 0.000 0.536 282 T N -3.243 111.307 114.554 -0.006 0.000 2.888 282 T HA 0.663 5.014 4.350 0.002 0.000 0.288 282 T C 0.236 174.865 174.700 -0.117 0.000 1.063 282 T CA -0.283 61.787 62.100 -0.051 0.000 1.010 282 T CB 1.827 70.760 68.868 0.110 0.000 1.214 282 T HN -0.072 nan 8.240 nan 0.000 0.533 283 N N 0.003 118.523 118.700 -0.301 0.000 2.328 283 N HA 0.192 4.933 4.740 0.002 0.000 0.247 283 N C -1.091 174.240 175.510 -0.299 0.000 1.165 283 N CA -0.300 52.590 53.050 -0.266 0.000 0.873 283 N CB 0.094 38.420 38.487 -0.267 0.000 1.125 283 N HN 0.637 nan 8.380 nan 0.000 0.513 284 W N 1.608 122.893 121.300 -0.025 0.000 2.190 284 W HA 0.212 4.873 4.660 0.002 0.000 0.330 284 W C 1.116 177.628 176.519 -0.012 0.000 1.299 284 W CA -0.596 56.735 57.345 -0.022 0.000 1.215 284 W CB 0.877 30.314 29.460 -0.040 0.000 1.147 284 W HN -0.239 nan 8.180 nan 0.000 0.563 285 K N 4.249 124.800 120.400 0.251 0.000 2.264 285 K HA 0.391 4.712 4.320 0.002 0.000 0.277 285 K C -0.864 175.834 176.600 0.163 0.000 1.067 285 K CA -0.391 55.991 56.287 0.158 0.000 0.900 285 K CB 0.215 32.784 32.500 0.115 0.000 1.124 285 K HN 0.479 nan 8.250 nan 0.000 0.469 286 I N 4.009 124.663 120.570 0.140 0.000 2.307 286 I HA 0.096 4.267 4.170 0.002 0.000 0.289 286 I C -0.504 175.688 176.117 0.125 0.000 1.021 286 I CA -0.625 60.761 61.300 0.143 0.000 1.224 286 I CB 1.180 39.276 38.000 0.160 0.000 1.376 286 I HN 0.597 nan 8.210 nan 0.000 0.470 287 D N 7.236 127.706 120.400 0.118 0.000 2.414 287 D HA 0.138 4.779 4.640 0.002 0.000 0.232 287 D C 0.328 176.682 176.300 0.090 0.000 1.070 287 D CA -0.255 53.801 54.000 0.093 0.000 0.839 287 D CB 0.496 41.347 40.800 0.085 0.000 1.079 287 D HN 0.566 nan 8.370 nan 0.000 0.521 288 N N 4.328 123.072 118.700 0.073 0.000 2.725 288 N HA -0.279 4.462 4.740 0.002 0.000 0.251 288 N C -0.415 175.131 175.510 0.059 0.000 1.031 288 N CA 0.460 53.542 53.050 0.053 0.000 0.720 288 N CB -0.304 38.208 38.487 0.041 0.000 0.930 288 N HN 0.474 nan 8.380 nan 0.000 0.543 289 K N -3.624 116.827 120.400 0.085 0.000 3.553 289 K HA -0.153 4.168 4.320 0.002 0.000 0.303 289 K C -0.724 176.006 176.600 0.217 0.000 1.327 289 K CA 1.176 57.520 56.287 0.094 0.000 0.983 289 K CB -1.879 30.573 32.500 -0.081 0.000 1.275 289 K HN 0.246 nan 8.250 nan 0.000 0.453 290 V N 1.413 121.441 119.914 0.190 0.000 2.540 290 V HA 0.483 4.604 4.120 0.002 0.000 0.302 290 V C 0.230 176.409 176.094 0.141 0.000 1.035 290 V CA -0.999 61.423 62.300 0.204 0.000 0.873 290 V CB 2.439 34.395 31.823 0.221 0.000 0.992 290 V HN -0.039 nan 8.190 nan 0.000 0.428 291 V N 5.494 125.450 119.914 0.070 0.000 2.370 291 V HA 0.542 4.663 4.120 0.002 0.000 0.283 291 V C 0.027 176.129 176.094 0.014 0.000 1.023 291 V CA -0.810 61.513 62.300 0.038 0.000 0.857 291 V CB 1.610 33.386 31.823 -0.079 0.000 0.985 291 V HN 0.713 nan 8.190 nan 0.000 0.443 292 R N 3.375 123.922 120.500 0.078 0.000 2.368 292 R HA 0.574 4.915 4.340 0.002 0.000 0.302 292 R C -0.868 175.484 176.300 0.086 0.000 1.002 292 R CA -0.629 55.517 56.100 0.077 0.000 0.929 292 R CB 1.726 32.087 30.300 0.101 0.000 1.073 292 R HN 0.454 nan 8.270 nan 0.000 0.464 293 V N 6.025 125.966 119.914 0.045 0.000 2.326 293 V HA 0.262 4.383 4.120 0.002 0.000 0.281 293 V C -2.065 174.034 176.094 0.009 0.000 1.015 293 V CA -2.035 60.300 62.300 0.058 0.000 0.823 293 V CB 1.523 33.353 31.823 0.012 0.000 1.009 293 V HN 0.557 nan 8.190 nan 0.000 0.436 294 P HA 0.103 nan 4.420 nan 0.000 0.266 294 P C -0.656 176.674 177.300 0.051 0.000 1.195 294 P CA 0.105 63.261 63.100 0.092 0.000 0.768 294 P CB 0.284 32.053 31.700 0.116 0.000 0.838 295 Y N 0.550 120.895 120.300 0.075 0.000 2.314 295 Y HA 0.317 4.868 4.550 0.002 0.000 0.334 295 Y C 0.770 176.727 175.900 0.094 0.000 1.266 295 Y CA 0.239 58.387 58.100 0.080 0.000 1.391 295 Y CB 0.577 39.068 38.460 0.051 0.000 1.306 295 Y HN 0.033 nan 8.280 nan 0.000 0.558 296 V N 1.514 121.589 119.914 0.268 0.000 2.577 296 V HA 0.482 4.603 4.120 0.002 0.000 0.303 296 V C 0.215 176.430 176.094 0.201 0.000 1.042 296 V CA -1.195 61.233 62.300 0.213 0.000 0.872 296 V CB 1.605 33.559 31.823 0.218 0.000 0.998 296 V HN 0.957 nan 8.190 nan 0.000 0.423 297 G N 3.052 111.957 108.800 0.176 0.000 2.406 297 G HA2 0.477 4.438 3.960 0.002 0.000 0.251 297 G HA3 0.477 4.438 3.960 0.002 0.000 0.251 297 G C -0.634 174.366 174.900 0.166 0.000 1.271 297 G CA -0.091 45.110 45.100 0.167 0.000 0.859 297 G HN 0.597 nan 8.290 nan 0.000 0.540 298 V N 3.841 123.828 119.914 0.121 0.000 2.487 298 V HA 0.589 4.710 4.120 0.002 0.000 0.298 298 V C -0.567 175.573 176.094 0.076 0.000 1.028 298 V CA -0.575 61.759 62.300 0.056 0.000 0.860 298 V CB 1.438 33.145 31.823 -0.192 0.000 0.991 298 V HN 1.054 nan 8.190 nan 0.000 0.427 299 D N 2.809 123.281 120.400 0.121 0.000 3.103 299 D HA 0.268 4.909 4.640 0.002 0.000 0.337 299 D C 0.439 176.820 176.300 0.135 0.000 1.356 299 D CA -0.742 53.338 54.000 0.135 0.000 0.951 299 D CB 0.894 41.874 40.800 0.300 0.000 1.438 299 D HN 0.112 nan 8.370 nan 0.000 0.562 300 K N -0.658 119.832 120.400 0.150 0.000 2.360 300 K HA -0.056 4.265 4.320 0.002 0.000 0.201 300 K C 0.715 177.390 176.600 0.124 0.000 1.046 300 K CA 0.966 57.327 56.287 0.123 0.000 0.945 300 K CB -0.107 32.462 32.500 0.114 0.000 0.750 300 K HN 0.318 nan 8.250 nan 0.000 0.464 301 D N 1.310 121.794 120.400 0.139 0.000 2.117 301 D HA -0.120 4.521 4.640 0.002 0.000 0.198 301 D C 1.173 177.546 176.300 0.121 0.000 0.982 301 D CA 1.157 55.225 54.000 0.112 0.000 0.828 301 D CB -0.011 40.850 40.800 0.101 0.000 0.967 301 D HN 0.359 nan 8.370 nan 0.000 0.464 302 N N 0.317 119.115 118.700 0.164 0.000 2.200 302 N HA -0.025 4.716 4.740 0.002 0.000 0.224 302 N C 1.451 177.142 175.510 0.302 0.000 1.179 302 N CA -0.166 53.006 53.050 0.204 0.000 0.877 302 N CB -0.196 38.430 38.487 0.231 0.000 1.072 302 N HN 0.042 nan 8.380 nan 0.000 0.519 303 L N 1.012 122.378 121.223 0.238 0.000 2.187 303 L HA 0.097 4.438 4.340 0.002 0.000 0.213 303 L C 2.132 179.177 176.870 0.293 0.000 1.100 303 L CA 1.516 56.515 54.840 0.265 0.000 0.765 303 L CB -0.674 41.464 42.059 0.131 0.000 0.904 303 L HN 0.283 nan 8.230 nan 0.000 0.437 304 A N -0.986 121.942 122.820 0.180 0.000 2.070 304 A HA -0.186 4.135 4.320 0.002 0.000 0.220 304 A C 2.068 179.702 177.584 0.082 0.000 1.159 304 A CA 1.457 53.564 52.037 0.118 0.000 0.656 304 A CB -0.559 18.483 19.000 0.069 0.000 0.800 304 A HN 0.635 nan 8.150 nan 0.000 0.453 305 E N -1.359 118.876 120.200 0.059 0.000 2.268 305 E HA -0.055 4.296 4.350 0.002 0.000 0.195 305 E C -0.222 176.168 176.600 -0.351 0.000 0.995 305 E CA 0.309 56.604 56.400 -0.175 0.000 0.836 305 E CB -0.074 29.431 29.700 -0.325 0.000 0.763 305 E HN 0.702 nan 8.360 nan 0.000 0.491 306 F N 0.000 119.968 119.950 0.030 0.000 2.286 306 F HA 0.000 4.528 4.527 0.001 0.000 0.279 306 F CA 0.000 58.017 58.000 0.029 0.000 1.383 306 F CB 0.000 39.022 39.000 0.037 0.000 1.145 306 F HN 0.000 nan 8.300 nan 0.000 0.574