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 3jtj_1_A DATA FIRST_RESID 2 DATA SEQUENCE SFIAIIPARY ASTRLPGKPL ADIAGKPXVV HVXERALASG ADRVIVATDH DATA SEQUENCE PDVVKAVEAA GGEVCLTRAD HQSGTERLAE VIEHYGFADD DIIVNVQGDE DATA SEQUENCE PLVPPVIIRQ VADNLAACSA GXATLAVPIA SSEEAFNPNA VKVVXDAQGY DATA SEQUENCE ALYFSRATIP WERERFAQSK ETIGDCFLRH IGIYAYRAGF IRRYVNWAPS DATA SEQUENCE QLEQIELLEQ LRVLWYGEKI HVAVAKAVPA VGVDTQSDLD RVRAIXLNQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.689 174.600 0.149 0.000 1.055 2 S CA 0.000 58.233 58.200 0.055 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 3 F N 2.117 122.024 119.950 -0.072 0.000 2.713 3 F HA 0.839 5.367 4.527 0.001 0.000 0.311 3 F C -1.848 173.880 175.800 -0.121 0.000 1.141 3 F CA -1.220 56.723 58.000 -0.094 0.000 0.939 3 F CB 0.797 39.757 39.000 -0.066 0.000 1.325 3 F HN 0.451 nan 8.300 nan 0.000 0.453 4 I N 2.284 122.852 120.570 -0.003 0.000 2.441 4 I HA 0.707 4.878 4.170 0.002 0.000 0.295 4 I C -0.367 175.791 176.117 0.069 0.000 0.994 4 I CA -1.088 60.129 61.300 -0.138 0.000 1.144 4 I CB 1.972 39.755 38.000 -0.361 0.000 1.314 4 I HN 0.923 nan 8.210 nan 0.000 0.445 5 A N 7.389 130.229 122.820 0.034 0.000 2.276 5 A HA 0.772 5.093 4.320 0.002 0.000 0.316 5 A C -0.668 176.959 177.584 0.071 0.000 1.229 5 A CA -0.425 51.680 52.037 0.112 0.000 0.851 5 A CB 0.453 19.529 19.000 0.126 0.000 1.165 5 A HN 0.499 nan 8.150 nan 0.000 0.513 6 I N 3.318 123.950 120.570 0.104 0.000 2.378 6 I HA 0.357 4.528 4.170 0.002 0.000 0.291 6 I C -0.473 175.706 176.117 0.104 0.000 0.992 6 I CA -0.574 60.789 61.300 0.105 0.000 1.154 6 I CB 1.294 39.374 38.000 0.133 0.000 1.315 6 I HN 0.504 nan 8.210 nan 0.000 0.448 7 I N 8.119 128.744 120.570 0.092 0.000 2.371 7 I HA 0.270 4.441 4.170 0.002 0.000 0.282 7 I C -2.292 173.878 176.117 0.088 0.000 1.031 7 I CA -1.768 59.584 61.300 0.087 0.000 1.180 7 I CB 1.555 39.600 38.000 0.074 0.000 1.336 7 I HN 0.222 nan 8.210 nan 0.000 0.467 8 P HA 0.164 nan 4.420 nan 0.000 0.271 8 P C -0.652 176.699 177.300 0.085 0.000 1.226 8 P CA -0.230 62.923 63.100 0.089 0.000 0.765 8 P CB 1.037 32.789 31.700 0.087 0.000 0.835 9 A N 3.883 126.758 122.820 0.092 0.000 2.842 9 A HA 0.317 4.638 4.320 0.002 0.000 0.339 9 A C 0.208 177.860 177.584 0.113 0.000 1.177 9 A CA -0.743 51.349 52.037 0.092 0.000 0.797 9 A CB 0.084 19.140 19.000 0.094 0.000 1.094 9 A HN 0.465 nan 8.150 nan 0.000 0.474 10 R N 1.605 122.166 120.500 0.102 0.000 2.370 10 R HA 0.169 4.510 4.340 0.002 0.000 0.309 10 R C 0.241 176.617 176.300 0.126 0.000 1.059 10 R CA -0.188 55.985 56.100 0.121 0.000 0.981 10 R CB 0.179 30.536 30.300 0.095 0.000 0.972 10 R HN 0.716 nan 8.270 nan 0.000 0.437 11 Y N 3.914 124.234 120.300 0.032 0.000 2.200 11 Y HA 0.027 4.578 4.550 0.002 0.000 0.290 11 Y C 0.652 176.539 175.900 -0.023 0.000 1.137 11 Y CA 1.644 59.731 58.100 -0.021 0.000 1.163 11 Y CB 0.189 38.616 38.460 -0.055 0.000 0.988 11 Y HN 0.717 nan 8.280 nan 0.000 0.518 12 A N 0.365 123.283 122.820 0.163 0.000 2.409 12 A HA 0.476 4.797 4.320 0.002 0.000 0.267 12 A C -0.185 177.402 177.584 0.005 0.000 1.127 12 A CA 0.443 52.534 52.037 0.090 0.000 0.795 12 A CB 0.072 19.152 19.000 0.133 0.000 1.061 12 A HN 0.245 nan 8.150 nan 0.000 0.502 13 S N 0.705 116.384 115.700 -0.035 0.000 2.543 13 S HA 0.460 4.931 4.470 0.002 0.000 0.271 13 S C 0.916 175.499 174.600 -0.028 0.000 1.148 13 S CA 0.134 58.313 58.200 -0.034 0.000 0.914 13 S CB 1.073 64.236 63.200 -0.062 0.000 1.096 13 S HN 1.241 nan 8.310 nan 0.000 0.471 14 T N 2.229 116.776 114.554 -0.012 0.000 2.896 14 T HA -0.005 4.346 4.350 0.002 0.000 0.263 14 T C 1.569 176.260 174.700 -0.015 0.000 1.050 14 T CA 0.631 62.727 62.100 -0.007 0.000 1.140 14 T CB -0.279 68.591 68.868 0.002 0.000 0.877 14 T HN 0.717 nan 8.240 nan 0.000 0.457 15 R N 0.768 121.256 120.500 -0.019 0.000 2.140 15 R HA 0.369 4.710 4.340 0.002 0.000 0.213 15 R C 0.752 177.031 176.300 -0.035 0.000 1.059 15 R CA 0.362 56.449 56.100 -0.022 0.000 1.000 15 R CB -0.135 30.155 30.300 -0.016 0.000 0.910 15 R HN 0.330 nan 8.270 nan 0.000 0.455 16 L N 2.648 123.840 121.223 -0.051 0.000 2.529 16 L HA 0.421 4.762 4.340 0.002 0.000 0.246 16 L C -2.559 174.236 176.870 -0.126 0.000 1.394 16 L CA -2.166 52.629 54.840 -0.074 0.000 0.906 16 L CB 1.834 43.853 42.059 -0.067 0.000 1.170 16 L HN -0.181 nan 8.230 nan 0.000 0.501 17 P HA 0.029 nan 4.420 nan 0.000 0.264 17 P C 0.858 177.932 177.300 -0.377 0.000 1.183 17 P CA 0.695 63.676 63.100 -0.199 0.000 0.763 17 P CB 0.688 32.324 31.700 -0.106 0.000 0.807 18 G N 2.545 110.853 108.800 -0.818 0.000 2.323 18 G HA2 -0.346 3.615 3.960 0.002 0.000 0.292 18 G HA3 -0.346 3.615 3.960 0.002 0.000 0.292 18 G C 1.150 175.694 174.900 -0.594 0.000 1.040 18 G CA 0.447 44.743 45.100 -1.341 0.000 0.942 18 G HN 0.613 nan 8.290 nan 0.000 0.506 19 K N 0.107 120.263 120.400 -0.406 0.000 2.034 19 K HA -0.171 4.150 4.320 0.002 0.000 0.214 19 K C 0.011 176.538 176.600 -0.122 0.000 1.051 19 K CA 2.002 58.174 56.287 -0.192 0.000 0.931 19 K CB -0.498 31.925 32.500 -0.128 0.000 0.715 19 K HN 0.451 nan 8.250 nan 0.000 0.446 20 P HA -0.139 nan 4.420 nan 0.000 0.218 20 P C 0.732 178.030 177.300 -0.003 0.000 1.146 20 P CA 1.204 64.294 63.100 -0.016 0.000 0.813 20 P CB 0.077 31.799 31.700 0.037 0.000 0.778 21 L N -2.363 118.839 121.223 -0.036 0.000 2.640 21 L HA 0.269 4.610 4.340 0.002 0.000 0.230 21 L C 0.857 177.719 176.870 -0.015 0.000 1.123 21 L CA -0.622 54.216 54.840 -0.004 0.000 0.900 21 L CB -0.469 41.606 42.059 0.027 0.000 1.146 21 L HN -0.164 nan 8.230 nan 0.000 0.484 22 A N 1.044 123.843 122.820 -0.035 0.000 2.553 22 A HA -0.087 4.234 4.320 0.002 0.000 0.258 22 A C 0.014 177.609 177.584 0.019 0.000 1.069 22 A CA 0.033 52.058 52.037 -0.020 0.000 0.767 22 A CB -0.365 18.616 19.000 -0.032 0.000 0.997 22 A HN 0.360 nan 8.150 nan 0.000 0.512 23 D N 1.896 122.309 120.400 0.022 0.000 2.417 23 D HA 0.334 4.975 4.640 0.002 0.000 0.250 23 D C -0.333 176.003 176.300 0.061 0.000 1.166 23 D CA 0.439 54.466 54.000 0.045 0.000 0.881 23 D CB 0.159 40.977 40.800 0.031 0.000 1.164 23 D HN 0.408 nan 8.370 nan 0.000 0.467 24 I N 3.604 124.248 120.570 0.123 0.000 2.448 24 I HA 0.353 4.524 4.170 0.002 0.000 0.281 24 I C 0.349 176.561 176.117 0.158 0.000 1.027 24 I CA -0.971 60.384 61.300 0.093 0.000 1.111 24 I CB 1.591 39.599 38.000 0.013 0.000 1.236 24 I HN 0.672 nan 8.210 nan 0.000 0.452 25 A N 4.591 127.456 122.820 0.075 0.000 2.783 25 A HA -0.089 4.232 4.320 0.002 0.000 0.292 25 A C 1.411 179.053 177.584 0.097 0.000 1.495 25 A CA 1.118 53.198 52.037 0.073 0.000 0.787 25 A CB -1.779 17.255 19.000 0.057 0.000 1.017 25 A HN 1.837 nan 8.150 nan 0.000 0.516 26 G N -2.366 106.482 108.800 0.080 0.000 2.194 26 G HA2 -0.190 3.771 3.960 0.002 0.000 0.236 26 G HA3 -0.190 3.771 3.960 0.002 0.000 0.236 26 G C 0.021 174.941 174.900 0.033 0.000 0.987 26 G CA 0.870 46.000 45.100 0.051 0.000 0.635 26 G HN 1.262 nan 8.290 nan 0.000 0.520 27 K N 0.994 121.427 120.400 0.056 0.000 2.375 27 K HA 0.577 4.898 4.320 0.002 0.000 0.249 27 K C -2.552 174.040 176.600 -0.014 0.000 0.942 27 K CA -2.147 54.099 56.287 -0.069 0.000 0.806 27 K CB 3.051 35.338 32.500 -0.355 0.000 1.227 27 K HN -0.013 nan 8.250 nan 0.000 0.430 31 V N 1.621 121.523 119.914 -0.020 0.000 2.515 31 V HA -0.134 3.987 4.120 0.002 0.000 0.250 31 V C 2.266 178.294 176.094 -0.110 0.000 1.058 31 V CA 2.502 64.753 62.300 -0.082 0.000 1.064 31 V CB -0.851 30.889 31.823 -0.140 0.000 0.675 31 V HN 0.672 nan 8.190 nan 0.000 0.461 32 H N -0.328 118.752 119.070 0.015 0.000 2.353 32 H HA 0.000 4.557 4.556 0.002 0.000 0.300 32 H C 1.333 176.670 175.328 0.016 0.000 1.090 32 H CA 1.276 57.332 56.048 0.013 0.000 1.327 32 H CB -0.206 29.561 29.762 0.009 0.000 1.383 32 H HN 0.291 nan 8.280 nan 0.000 0.508 36 R N 1.486 122.017 120.500 0.052 0.000 2.075 36 R HA 0.091 4.432 4.340 0.002 0.000 0.232 36 R C 2.338 178.671 176.300 0.056 0.000 1.126 36 R CA 1.469 57.601 56.100 0.053 0.000 0.963 36 R CB -0.138 30.196 30.300 0.057 0.000 0.858 36 R HN 0.131 nan 8.270 nan 0.000 0.435 37 A N 1.137 123.992 122.820 0.058 0.000 1.883 37 A HA -0.168 4.153 4.320 0.002 0.000 0.217 37 A C 1.950 179.557 177.584 0.039 0.000 1.186 37 A CA 1.207 53.286 52.037 0.071 0.000 0.624 37 A CB -0.474 18.565 19.000 0.064 0.000 0.822 37 A HN 0.099 nan 8.150 nan 0.000 0.444 38 L N -0.530 120.700 121.223 0.011 0.000 2.017 38 L HA -0.146 4.195 4.340 0.002 0.000 0.208 38 L C 2.966 179.833 176.870 -0.006 0.000 1.073 38 L CA 2.071 56.900 54.840 -0.017 0.000 0.745 38 L CB -1.626 40.423 42.059 -0.015 0.000 0.894 38 L HN 0.446 nan 8.230 nan 0.000 0.432 39 A N -0.772 122.059 122.820 0.017 0.000 2.067 39 A HA -0.154 4.167 4.320 0.002 0.000 0.219 39 A C 2.419 180.029 177.584 0.043 0.000 1.158 39 A CA 1.506 53.557 52.037 0.024 0.000 0.661 39 A CB -0.579 18.438 19.000 0.028 0.000 0.801 39 A HN 0.568 nan 8.150 nan 0.000 0.452 40 S N -1.709 114.035 115.700 0.073 0.000 2.481 40 S HA 0.299 4.770 4.470 0.002 0.000 0.231 40 S C 1.454 176.160 174.600 0.177 0.000 0.996 40 S CA 1.299 59.585 58.200 0.142 0.000 0.942 40 S CB -0.346 62.990 63.200 0.228 0.000 0.768 40 S HN 1.898 nan 8.310 nan 0.000 0.520 41 G N 0.414 109.240 108.800 0.043 0.000 2.163 41 G HA2 0.021 3.982 3.960 0.002 0.000 0.213 41 G HA3 0.021 3.982 3.960 0.002 0.000 0.213 41 G C 0.217 174.888 174.900 -0.381 0.000 0.991 41 G CA -0.124 44.941 45.100 -0.058 0.000 0.653 41 G HN 1.268 nan 8.290 nan 0.000 0.518 42 A N 0.262 122.744 122.820 -0.564 0.000 2.531 42 A HA 0.453 4.774 4.320 0.002 0.000 0.236 42 A C 1.289 178.538 177.584 -0.558 0.000 1.062 42 A CA 1.067 52.488 52.037 -1.026 0.000 0.760 42 A CB 0.279 18.965 19.000 -0.522 0.000 0.995 42 A HN 0.214 nan 8.150 nan 0.000 0.501 43 D N 0.768 120.848 120.400 -0.533 0.000 2.234 43 D HA 0.019 4.660 4.640 0.002 0.000 0.205 43 D C 0.607 176.784 176.300 -0.206 0.000 0.962 43 D CA 1.277 55.105 54.000 -0.286 0.000 0.855 43 D CB 0.189 40.854 40.800 -0.226 0.000 0.951 43 D HN 0.565 nan 8.370 nan 0.000 0.500 44 R N -0.562 119.802 120.500 -0.226 0.000 2.698 44 R HA 0.549 4.890 4.340 0.002 0.000 0.275 44 R C -1.450 174.767 176.300 -0.138 0.000 1.001 44 R CA -0.616 55.395 56.100 -0.149 0.000 0.896 44 R CB 3.094 33.315 30.300 -0.132 0.000 1.218 44 R HN -0.263 nan 8.270 nan 0.000 0.462 45 V N 4.410 124.273 119.914 -0.085 0.000 2.525 45 V HA 0.521 4.642 4.120 0.002 0.000 0.299 45 V C -0.584 175.495 176.094 -0.025 0.000 1.034 45 V CA -0.565 61.709 62.300 -0.045 0.000 0.863 45 V CB 1.850 33.655 31.823 -0.029 0.000 0.999 45 V HN 0.587 nan 8.190 nan 0.000 0.423 46 I N 4.869 125.436 120.570 -0.006 0.000 2.466 46 I HA 0.458 4.628 4.170 0.002 0.000 0.289 46 I C -0.482 175.671 176.117 0.061 0.000 1.026 46 I CA -0.912 60.395 61.300 0.011 0.000 1.078 46 I CB 2.325 40.295 38.000 -0.050 0.000 1.249 46 I HN 0.258 nan 8.210 nan 0.000 0.429 47 V N 5.279 125.238 119.914 0.073 0.000 2.498 47 V HA 0.527 4.648 4.120 0.002 0.000 0.279 47 V C 0.483 176.638 176.094 0.101 0.000 1.048 47 V CA -0.372 61.978 62.300 0.083 0.000 0.967 47 V CB 1.437 33.304 31.823 0.074 0.000 0.988 47 V HN 0.818 nan 8.190 nan 0.000 0.473 48 A N 3.836 126.716 122.820 0.101 0.000 2.267 48 A HA 0.725 5.046 4.320 0.002 0.000 0.315 48 A C -0.093 177.549 177.584 0.096 0.000 1.297 48 A CA -0.351 51.746 52.037 0.100 0.000 0.865 48 A CB 1.201 20.262 19.000 0.103 0.000 1.165 48 A HN 0.753 nan 8.150 nan 0.000 0.513 49 T N 0.411 115.019 114.554 0.089 0.000 2.906 49 T HA 0.493 4.844 4.350 0.002 0.000 0.295 49 T C -0.407 174.347 174.700 0.091 0.000 1.075 49 T CA -0.157 62.007 62.100 0.106 0.000 1.005 49 T CB 1.275 70.215 68.868 0.120 0.000 1.136 49 T HN 0.619 nan 8.240 nan 0.000 0.498 50 D N 0.719 121.188 120.400 0.115 0.000 2.388 50 D HA 0.159 4.800 4.640 0.002 0.000 0.221 50 D C 0.153 176.495 176.300 0.071 0.000 1.133 50 D CA -0.053 53.995 54.000 0.079 0.000 0.831 50 D CB -0.112 40.741 40.800 0.089 0.000 0.962 50 D HN 0.428 nan 8.370 nan 0.000 0.502 51 H N 0.332 119.381 119.070 -0.035 0.000 2.966 51 H HA 0.192 4.749 4.556 0.002 0.000 0.347 51 H C -2.245 173.015 175.328 -0.112 0.000 1.048 51 H CA -1.464 54.498 56.048 -0.144 0.000 1.295 51 H CB 2.782 32.347 29.762 -0.327 0.000 1.744 51 H HN -0.283 nan 8.280 nan 0.000 0.513 52 P HA -0.107 nan 4.420 nan 0.000 0.222 52 P C 0.676 178.002 177.300 0.043 0.000 1.147 52 P CA 0.915 63.935 63.100 -0.134 0.000 0.790 52 P CB 0.669 32.233 31.700 -0.228 0.000 0.780 53 D N -0.513 120.045 120.400 0.264 0.000 2.149 53 D HA -0.069 4.572 4.640 0.002 0.000 0.201 53 D C 2.090 178.493 176.300 0.172 0.000 0.972 53 D CA 0.730 54.858 54.000 0.214 0.000 0.835 53 D CB -0.590 40.343 40.800 0.223 0.000 0.966 53 D HN -0.004 nan 8.370 nan 0.000 0.476 54 V N 0.680 120.721 119.914 0.213 0.000 2.427 54 V HA -0.190 3.931 4.120 0.002 0.000 0.248 54 V C 2.636 178.794 176.094 0.106 0.000 1.051 54 V CA 0.891 63.286 62.300 0.158 0.000 1.048 54 V CB -0.417 31.517 31.823 0.186 0.000 0.666 54 V HN 0.049 nan 8.190 nan 0.000 0.456 55 V N -0.085 119.883 119.914 0.090 0.000 2.255 55 V HA -0.346 3.775 4.120 0.002 0.000 0.247 55 V C 2.431 178.556 176.094 0.051 0.000 1.051 55 V CA 2.511 64.846 62.300 0.058 0.000 1.018 55 V CB -0.701 31.141 31.823 0.031 0.000 0.641 55 V HN 0.511 nan 8.190 nan 0.000 0.445 56 K N -0.130 120.301 120.400 0.051 0.000 2.032 56 K HA -0.192 4.129 4.320 0.002 0.000 0.209 56 K C 2.249 178.874 176.600 0.041 0.000 1.048 56 K CA 1.596 57.908 56.287 0.041 0.000 0.927 56 K CB -0.417 32.108 32.500 0.041 0.000 0.712 56 K HN 0.452 nan 8.250 nan 0.000 0.441 57 A N 0.301 123.152 122.820 0.051 0.000 1.902 57 A HA -0.131 4.190 4.320 0.002 0.000 0.217 57 A C 2.224 179.826 177.584 0.031 0.000 1.181 57 A CA 1.719 53.780 52.037 0.041 0.000 0.623 57 A CB -0.586 18.444 19.000 0.049 0.000 0.818 57 A HN 0.166 nan 8.150 nan 0.000 0.443 58 V N -0.038 119.899 119.914 0.039 0.000 2.379 58 V HA -0.220 3.901 4.120 0.002 0.000 0.245 58 V C 2.352 178.463 176.094 0.029 0.000 1.044 58 V CA 2.067 64.387 62.300 0.033 0.000 1.036 58 V CB -0.834 31.016 31.823 0.045 0.000 0.664 58 V HN 0.618 nan 8.190 nan 0.000 0.453 59 E N 0.453 120.673 120.200 0.034 0.000 2.110 59 E HA -0.202 4.149 4.350 0.002 0.000 0.193 59 E C 2.275 178.887 176.600 0.021 0.000 0.988 59 E CA 1.316 57.735 56.400 0.030 0.000 0.804 59 E CB -0.281 29.438 29.700 0.032 0.000 0.745 59 E HN 0.604 nan 8.360 nan 0.000 0.458 60 A N 1.156 123.988 122.820 0.019 0.000 2.014 60 A HA 0.032 4.353 4.320 0.002 0.000 0.218 60 A C 2.225 179.812 177.584 0.006 0.000 1.163 60 A CA 1.241 53.285 52.037 0.012 0.000 0.652 60 A CB -0.203 18.804 19.000 0.013 0.000 0.808 60 A HN 0.249 nan 8.150 nan 0.000 0.449 61 A N -1.534 121.288 122.820 0.003 0.000 2.238 61 A HA 0.416 4.737 4.320 0.002 0.000 0.208 61 A C 1.636 179.218 177.584 -0.002 0.000 1.177 61 A CA 1.083 53.116 52.037 -0.007 0.000 0.804 61 A CB -0.971 18.018 19.000 -0.018 0.000 0.823 61 A HN 1.837 nan 8.150 nan 0.000 0.482 62 G N -1.875 106.928 108.800 0.006 0.000 2.137 62 G HA2 0.022 3.983 3.960 0.002 0.000 0.237 62 G HA3 0.022 3.983 3.960 0.002 0.000 0.237 62 G C 0.518 175.425 174.900 0.011 0.000 1.002 62 G CA 0.231 45.336 45.100 0.008 0.000 0.702 62 G HN 1.365 nan 8.290 nan 0.000 0.515 63 G N -0.869 107.941 108.800 0.017 0.000 2.441 63 G HA2 0.638 4.599 3.960 0.002 0.000 0.334 63 G HA3 0.638 4.599 3.960 0.002 0.000 0.334 63 G C -0.215 174.708 174.900 0.038 0.000 1.161 63 G CA -0.603 44.510 45.100 0.021 0.000 0.935 63 G HN 0.337 nan 8.290 nan 0.000 0.488 64 E N -0.996 119.229 120.200 0.041 0.000 2.331 64 E HA 0.424 4.775 4.350 0.002 0.000 0.272 64 E C -0.876 175.778 176.600 0.090 0.000 1.036 64 E CA -0.308 56.136 56.400 0.073 0.000 0.864 64 E CB 2.302 32.032 29.700 0.050 0.000 1.035 64 E HN 0.212 nan 8.360 nan 0.000 0.408 65 V N 2.636 122.631 119.914 0.134 0.000 2.969 65 V HA 0.311 4.432 4.120 0.002 0.000 0.304 65 V C -1.699 174.485 176.094 0.151 0.000 1.192 65 V CA -0.691 61.684 62.300 0.125 0.000 0.962 65 V CB 1.956 33.829 31.823 0.084 0.000 1.045 65 V HN 0.923 nan 8.190 nan 0.000 0.428 66 C N 7.421 126.796 119.300 0.125 0.000 2.340 66 C HA 0.754 5.215 4.460 0.002 0.000 0.323 66 C C -0.634 174.337 174.990 -0.031 0.000 1.260 66 C CA -0.784 58.246 59.018 0.020 0.000 1.464 66 C CB 0.501 28.299 27.740 0.096 0.000 2.156 66 C HN 0.998 nan 8.230 nan 0.000 0.476 67 L N 7.220 128.388 121.223 -0.092 0.000 2.278 67 L HA 0.517 4.858 4.340 0.002 0.000 0.287 67 L C 0.839 177.654 176.870 -0.092 0.000 1.072 67 L CA 0.710 55.512 54.840 -0.064 0.000 0.819 67 L CB 1.243 43.263 42.059 -0.066 0.000 1.176 67 L HN 0.903 nan 8.230 nan 0.000 0.435 68 T N 2.057 116.593 114.554 -0.029 0.000 2.913 68 T HA 0.443 4.794 4.350 0.002 0.000 0.287 68 T C 0.845 175.525 174.700 -0.034 0.000 1.008 68 T CA -0.630 61.471 62.100 0.001 0.000 1.067 68 T CB 1.093 70.029 68.868 0.112 0.000 0.996 68 T HN 0.700 nan 8.240 nan 0.000 0.513 69 R N 0.614 121.083 120.500 -0.053 0.000 2.373 69 R HA 0.433 4.774 4.340 0.002 0.000 0.221 69 R C 0.672 176.885 176.300 -0.146 0.000 0.893 69 R CA -0.170 55.878 56.100 -0.087 0.000 1.049 69 R CB 0.416 30.676 30.300 -0.067 0.000 1.119 69 R HN 0.732 nan 8.270 nan 0.000 0.535 70 A N 1.589 124.236 122.820 -0.289 0.000 2.337 70 A HA 0.371 4.692 4.320 0.002 0.000 0.331 70 A C -0.804 176.524 177.584 -0.427 0.000 1.137 70 A CA -0.749 51.040 52.037 -0.413 0.000 0.807 70 A CB 0.905 19.541 19.000 -0.605 0.000 1.250 70 A HN 0.002 nan 8.150 nan 0.000 0.468 71 D N 2.457 122.711 120.400 -0.243 0.000 2.551 71 D HA 0.080 4.721 4.640 0.002 0.000 0.223 71 D C -0.307 175.939 176.300 -0.090 0.000 1.144 71 D CA 0.326 54.255 54.000 -0.118 0.000 1.025 71 D CB -0.385 40.383 40.800 -0.052 0.000 1.085 71 D HN 0.373 nan 8.370 nan 0.000 0.506 72 H N 2.037 121.117 119.070 0.017 0.000 3.107 72 H HA -0.031 4.526 4.556 0.002 0.000 0.301 72 H C 1.571 176.911 175.328 0.021 0.000 0.981 72 H CA 0.359 56.416 56.048 0.016 0.000 1.443 72 H CB 0.904 30.676 29.762 0.017 0.000 1.479 72 H HN 0.295 nan 8.280 nan 0.000 0.564 73 Q N 1.878 121.769 119.800 0.153 0.000 2.376 73 Q HA -0.088 4.253 4.340 0.002 0.000 0.211 73 Q C 0.514 176.570 176.000 0.092 0.000 0.986 73 Q CA 1.005 56.865 55.803 0.095 0.000 0.886 73 Q CB 0.224 29.005 28.738 0.073 0.000 0.927 73 Q HN 0.663 nan 8.270 nan 0.000 0.457 74 S N -3.655 112.108 115.700 0.105 0.000 2.567 74 S HA 0.489 4.960 4.470 0.002 0.000 0.270 74 S C 0.639 175.259 174.600 0.033 0.000 1.152 74 S CA -0.341 57.901 58.200 0.069 0.000 0.835 74 S CB 1.124 64.365 63.200 0.068 0.000 1.115 74 S HN 0.046 nan 8.310 nan 0.000 0.459 75 G N 0.882 109.694 108.800 0.020 0.000 2.403 75 G HA2 0.008 3.969 3.960 0.002 0.000 0.216 75 G HA3 0.008 3.969 3.960 0.002 0.000 0.216 75 G C 1.045 175.897 174.900 -0.081 0.000 1.154 75 G CA 1.343 46.438 45.100 -0.008 0.000 0.784 75 G HN 0.776 nan 8.290 nan 0.000 0.538 76 T N 0.781 115.278 114.554 -0.096 0.000 2.821 76 T HA -0.043 4.308 4.350 0.002 0.000 0.267 76 T C 2.167 176.771 174.700 -0.161 0.000 1.046 76 T CA 1.345 63.334 62.100 -0.185 0.000 1.139 76 T CB -0.094 68.672 68.868 -0.169 0.000 0.871 76 T HN 0.449 nan 8.240 nan 0.000 0.454 77 E N 0.609 120.735 120.200 -0.123 0.000 2.150 77 E HA -0.096 4.255 4.350 0.002 0.000 0.193 77 E C 2.387 178.694 176.600 -0.488 0.000 0.985 77 E CA 0.591 56.878 56.400 -0.189 0.000 0.814 77 E CB -0.067 29.598 29.700 -0.058 0.000 0.752 77 E HN 0.355 nan 8.360 nan 0.000 0.466 78 R N 0.696 120.846 120.500 -0.583 0.000 2.075 78 R HA -0.155 4.186 4.340 0.002 0.000 0.232 78 R C 2.139 178.263 176.300 -0.295 0.000 1.126 78 R CA 0.890 56.570 56.100 -0.700 0.000 0.963 78 R CB -0.106 30.041 30.300 -0.254 0.000 0.858 78 R HN 0.072 nan 8.270 nan 0.000 0.435 79 L N 0.934 122.046 121.223 -0.185 0.000 2.046 79 L HA -0.052 4.289 4.340 0.002 0.000 0.208 79 L C 2.490 179.317 176.870 -0.072 0.000 1.077 79 L CA 2.053 56.838 54.840 -0.091 0.000 0.747 79 L CB -0.970 41.006 42.059 -0.137 0.000 0.896 79 L HN 0.342 nan 8.230 nan 0.000 0.432 80 A N -1.057 121.685 122.820 -0.130 0.000 1.908 80 A HA -0.284 4.037 4.320 0.002 0.000 0.218 80 A C 2.339 179.898 177.584 -0.042 0.000 1.181 80 A CA 1.908 53.895 52.037 -0.084 0.000 0.627 80 A CB -0.613 18.325 19.000 -0.103 0.000 0.818 80 A HN 0.545 nan 8.150 nan 0.000 0.445 81 E N -0.245 119.909 120.200 -0.077 0.000 2.077 81 E HA -0.132 4.219 4.350 0.002 0.000 0.193 81 E C 1.837 178.466 176.600 0.049 0.000 0.989 81 E CA 1.456 57.857 56.400 0.003 0.000 0.800 81 E CB -0.112 29.622 29.700 0.058 0.000 0.746 81 E HN 0.339 nan 8.360 nan 0.000 0.452 82 V N 1.194 121.150 119.914 0.069 0.000 2.358 82 V HA -0.241 3.880 4.120 0.002 0.000 0.246 82 V C 2.373 178.593 176.094 0.210 0.000 1.047 82 V CA 1.492 63.904 62.300 0.187 0.000 1.035 82 V CB -0.349 31.614 31.823 0.233 0.000 0.658 82 V HN 0.333 nan 8.190 nan 0.000 0.452 83 I N -0.179 120.491 120.570 0.167 0.000 2.226 83 I HA -0.189 3.982 4.170 0.002 0.000 0.245 83 I C 2.589 178.698 176.117 -0.014 0.000 1.100 83 I CA 1.329 62.725 61.300 0.159 0.000 1.374 83 I CB -0.316 37.805 38.000 0.201 0.000 1.057 83 I HN 0.316 nan 8.210 nan 0.000 0.413 84 E N -0.393 119.810 120.200 0.003 0.000 2.208 84 E HA -0.240 4.111 4.350 0.002 0.000 0.193 84 E C 1.917 178.464 176.600 -0.088 0.000 0.988 84 E CA 1.068 57.446 56.400 -0.036 0.000 0.828 84 E CB -0.437 29.255 29.700 -0.015 0.000 0.763 84 E HN 0.597 nan 8.360 nan 0.000 0.478 85 H N -0.387 118.576 119.070 -0.180 0.000 2.357 85 H HA -0.104 4.453 4.556 0.002 0.000 0.301 85 H C 1.266 176.307 175.328 -0.479 0.000 1.082 85 H CA 1.632 57.494 56.048 -0.310 0.000 1.342 85 H CB -0.145 29.407 29.762 -0.351 0.000 1.389 85 H HN 0.115 nan 8.280 nan 0.000 0.511 86 Y N -0.566 119.497 120.300 -0.395 0.000 2.523 86 Y HA 0.182 4.733 4.550 0.001 0.000 0.279 86 Y C 1.756 177.300 175.900 -0.593 0.000 1.139 86 Y CA 0.393 58.117 58.100 -0.626 0.000 1.296 86 Y CB 0.375 38.217 38.460 -1.030 0.000 1.045 86 Y HN 0.446 nan 8.280 nan 0.000 0.538 87 G N 0.527 109.126 108.800 -0.335 0.000 2.272 87 G HA2 -0.299 3.662 3.960 0.002 0.000 0.280 87 G HA3 -0.299 3.662 3.960 0.002 0.000 0.280 87 G C -0.300 174.577 174.900 -0.039 0.000 1.067 87 G CA -0.397 44.608 45.100 -0.157 0.000 0.902 87 G HN 0.114 nan 8.290 nan 0.000 0.500 88 F N 0.440 120.443 119.950 0.088 0.000 2.496 88 F HA 0.574 5.102 4.527 0.001 0.000 0.344 88 F C 1.110 176.940 175.800 0.051 0.000 1.155 88 F CA -0.518 57.524 58.000 0.070 0.000 1.302 88 F CB 0.499 39.545 39.000 0.077 0.000 1.159 88 F HN 0.438 nan 8.300 nan 0.000 0.595 89 A N 1.712 124.687 122.820 0.258 0.000 2.332 89 A HA 0.229 4.550 4.320 0.002 0.000 0.258 89 A C 1.129 178.793 177.584 0.134 0.000 1.087 89 A CA -0.558 51.567 52.037 0.147 0.000 0.802 89 A CB 0.133 19.198 19.000 0.109 0.000 1.042 89 A HN 0.757 nan 8.150 nan 0.000 0.489 90 D N 0.361 120.821 120.400 0.100 0.000 2.190 90 D HA -0.132 4.509 4.640 0.002 0.000 0.200 90 D C 0.644 177.002 176.300 0.095 0.000 0.992 90 D CA 1.756 55.812 54.000 0.094 0.000 0.854 90 D CB -0.007 40.837 40.800 0.074 0.000 0.936 90 D HN 0.576 nan 8.370 nan 0.000 0.462 91 D N 0.514 120.962 120.400 0.080 0.000 2.355 91 D HA -0.022 4.619 4.640 0.002 0.000 0.218 91 D C -0.091 176.243 176.300 0.056 0.000 1.004 91 D CA 0.255 54.296 54.000 0.068 0.000 0.880 91 D CB -0.055 40.778 40.800 0.055 0.000 0.911 91 D HN 0.163 nan 8.370 nan 0.000 0.528 92 D N 0.356 120.786 120.400 0.051 0.000 2.414 92 D HA 0.117 4.758 4.640 0.002 0.000 0.242 92 D C 0.607 176.916 176.300 0.015 0.000 1.129 92 D CA 0.113 54.112 54.000 -0.002 0.000 0.885 92 D CB 1.295 42.044 40.800 -0.085 0.000 1.198 92 D HN 0.070 nan 8.370 nan 0.000 0.437 93 I N 3.054 123.633 120.570 0.014 0.000 2.331 93 I HA 0.219 4.390 4.170 0.002 0.000 0.292 93 I C -0.122 176.028 176.117 0.054 0.000 0.998 93 I CA -0.605 60.726 61.300 0.052 0.000 1.267 93 I CB 1.078 39.115 38.000 0.061 0.000 1.386 93 I HN 0.029 nan 8.210 nan 0.000 0.476 94 I N 7.243 127.868 120.570 0.093 0.000 2.436 94 I HA 0.376 4.547 4.170 0.002 0.000 0.289 94 I C -0.231 175.989 176.117 0.172 0.000 1.010 94 I CA -0.715 60.654 61.300 0.115 0.000 1.098 94 I CB 1.753 39.841 38.000 0.147 0.000 1.266 94 I HN 0.121 nan 8.210 nan 0.000 0.434 95 V N 6.079 126.092 119.914 0.166 0.000 2.435 95 V HA 0.334 4.455 4.120 0.002 0.000 0.290 95 V C 0.426 176.621 176.094 0.170 0.000 1.030 95 V CA -0.779 61.598 62.300 0.129 0.000 0.881 95 V CB 1.922 33.784 31.823 0.065 0.000 0.983 95 V HN 0.708 nan 8.190 nan 0.000 0.445 96 N N 3.726 122.548 118.700 0.203 0.000 2.462 96 N HA 0.364 5.105 4.740 0.002 0.000 0.242 96 N C -1.200 174.403 175.510 0.154 0.000 1.010 96 N CA -0.263 52.916 53.050 0.215 0.000 0.939 96 N CB 1.265 39.948 38.487 0.328 0.000 1.127 96 N HN 0.452 nan 8.380 nan 0.000 0.509 97 V N 3.960 123.946 119.914 0.119 0.000 2.334 97 V HA 0.163 4.284 4.120 0.002 0.000 0.281 97 V C 0.074 176.216 176.094 0.080 0.000 1.016 97 V CA -0.891 61.461 62.300 0.086 0.000 0.832 97 V CB 1.267 33.139 31.823 0.081 0.000 0.999 97 V HN 0.604 nan 8.190 nan 0.000 0.439 98 Q N 2.768 122.608 119.800 0.067 0.000 2.300 98 Q HA 0.103 4.444 4.340 0.002 0.000 0.280 98 Q C 1.462 177.495 176.000 0.056 0.000 1.033 98 Q CA 0.597 56.439 55.803 0.064 0.000 0.903 98 Q CB 1.104 29.873 28.738 0.052 0.000 1.195 98 Q HN 0.924 nan 8.270 nan 0.000 0.386 99 G N 2.525 111.361 108.800 0.061 0.000 2.625 99 G HA2 -0.195 3.766 3.960 0.002 0.000 0.214 99 G HA3 -0.195 3.766 3.960 0.002 0.000 0.214 99 G C 0.320 175.248 174.900 0.046 0.000 1.132 99 G CA 0.610 45.745 45.100 0.057 0.000 0.782 99 G HN 0.629 nan 8.290 nan 0.000 0.538 100 D N -0.835 119.586 120.400 0.036 0.000 2.501 100 D HA 0.111 4.752 4.640 0.002 0.000 0.226 100 D C 0.400 176.710 176.300 0.016 0.000 1.198 100 D CA -0.350 53.664 54.000 0.023 0.000 0.830 100 D CB 0.042 40.851 40.800 0.014 0.000 1.014 100 D HN 0.254 nan 8.370 nan 0.000 0.496 101 E N 1.300 121.513 120.200 0.022 0.000 3.406 101 E HA 0.144 4.495 4.350 0.002 0.000 0.210 101 E C -1.822 174.789 176.600 0.018 0.000 1.167 101 E CA -1.617 54.789 56.400 0.011 0.000 1.132 101 E CB 1.360 31.064 29.700 0.006 0.000 1.309 101 E HN 0.099 nan 8.360 nan 0.000 0.424 102 P HA -0.114 nan 4.420 nan 0.000 0.230 102 P C 0.720 178.017 177.300 -0.005 0.000 1.158 102 P CA 0.790 63.907 63.100 0.029 0.000 0.769 102 P CB 0.346 32.039 31.700 -0.011 0.000 0.807 103 L N -0.571 120.638 121.223 -0.023 0.000 2.818 103 L HA 0.178 4.519 4.340 0.002 0.000 0.243 103 L C 0.868 177.733 176.870 -0.009 0.000 1.185 103 L CA -0.593 54.231 54.840 -0.026 0.000 0.988 103 L CB 0.536 42.570 42.059 -0.041 0.000 1.292 103 L HN -0.231 nan 8.230 nan 0.000 0.519 104 V N 3.064 122.979 119.914 0.003 0.000 2.625 104 V HA 0.011 4.132 4.120 0.002 0.000 0.305 104 V C -1.905 174.193 176.094 0.007 0.000 1.055 104 V CA -0.867 61.435 62.300 0.003 0.000 1.209 104 V CB 0.638 32.468 31.823 0.013 0.000 0.877 104 V HN 0.071 nan 8.190 nan 0.000 0.489 105 P HA 0.264 nan 4.420 nan 0.000 0.276 105 P C -2.219 175.087 177.300 0.010 0.000 1.253 105 P CA -1.562 61.539 63.100 0.002 0.000 0.766 105 P CB 0.544 32.239 31.700 -0.008 0.000 0.845 106 P HA -0.207 nan 4.420 nan 0.000 0.217 106 P C 1.557 178.875 177.300 0.030 0.000 1.151 106 P CA 0.912 64.035 63.100 0.038 0.000 0.849 106 P CB -0.051 31.674 31.700 0.043 0.000 0.787 107 V N 0.569 120.491 119.914 0.013 0.000 2.469 107 V HA -0.220 3.901 4.120 0.002 0.000 0.251 107 V C 2.072 178.153 176.094 -0.021 0.000 1.064 107 V CA 1.894 64.195 62.300 0.001 0.000 1.066 107 V CB -1.044 30.776 31.823 -0.005 0.000 0.667 107 V HN 0.098 nan 8.190 nan 0.000 0.461 108 I N -2.517 118.037 120.570 -0.026 0.000 2.761 108 I HA -0.052 4.119 4.170 0.002 0.000 0.261 108 I C 2.184 178.256 176.117 -0.074 0.000 1.198 108 I CA 1.373 62.642 61.300 -0.050 0.000 1.482 108 I CB -0.469 37.501 38.000 -0.049 0.000 1.100 108 I HN 0.204 nan 8.210 nan 0.000 0.445 109 I N 1.543 122.085 120.570 -0.047 0.000 2.202 109 I HA -0.219 3.952 4.170 0.002 0.000 0.242 109 I C 2.886 178.882 176.117 -0.202 0.000 1.091 109 I CA 1.519 62.783 61.300 -0.059 0.000 1.368 109 I CB -0.382 37.651 38.000 0.056 0.000 1.058 109 I HN 0.249 nan 8.210 nan 0.000 0.410 110 R N 1.178 121.604 120.500 -0.124 0.000 2.081 110 R HA -0.227 4.114 4.340 0.002 0.000 0.235 110 R C 2.339 178.487 176.300 -0.254 0.000 1.131 110 R CA 1.684 57.653 56.100 -0.218 0.000 0.960 110 R CB -0.438 29.867 30.300 0.008 0.000 0.856 110 R HN 0.345 nan 8.270 nan 0.000 0.436 111 Q N -0.178 119.532 119.800 -0.150 0.000 2.045 111 Q HA -0.180 4.161 4.340 0.002 0.000 0.206 111 Q C 2.035 177.940 176.000 -0.159 0.000 0.991 111 Q CA 2.227 57.956 55.803 -0.124 0.000 0.851 111 Q CB -0.224 28.467 28.738 -0.080 0.000 0.911 111 Q HN 0.346 nan 8.270 nan 0.000 0.418 112 V N 0.436 120.242 119.914 -0.179 0.000 2.427 112 V HA -0.223 3.898 4.120 0.002 0.000 0.248 112 V C 2.139 178.091 176.094 -0.237 0.000 1.051 112 V CA 1.893 64.091 62.300 -0.170 0.000 1.048 112 V CB -0.603 31.130 31.823 -0.150 0.000 0.666 112 V HN 0.545 nan 8.190 nan 0.000 0.456 113 A N -0.321 122.261 122.820 -0.396 0.000 1.858 113 A HA -0.243 4.078 4.320 0.002 0.000 0.216 113 A C 1.961 179.365 177.584 -0.300 0.000 1.190 113 A CA 2.073 53.824 52.037 -0.477 0.000 0.617 113 A CB -0.841 17.459 19.000 -1.167 0.000 0.827 113 A HN 0.587 nan 8.150 nan 0.000 0.443 114 D N 0.119 120.356 120.400 -0.271 0.000 2.123 114 D HA -0.133 4.508 4.640 0.002 0.000 0.196 114 D C 1.657 177.862 176.300 -0.157 0.000 0.992 114 D CA 1.322 55.227 54.000 -0.159 0.000 0.833 114 D CB -0.424 40.306 40.800 -0.117 0.000 0.954 114 D HN 0.374 nan 8.370 nan 0.000 0.455 115 N N 0.314 118.908 118.700 -0.177 0.000 2.142 115 N HA -0.106 4.635 4.740 0.002 0.000 0.186 115 N C 1.781 177.122 175.510 -0.281 0.000 1.023 115 N CA 0.229 53.132 53.050 -0.245 0.000 0.852 115 N CB -0.474 37.912 38.487 -0.168 0.000 0.998 115 N HN 0.137 nan 8.380 nan 0.000 0.424 116 L N 1.068 122.180 121.223 -0.186 0.000 2.012 116 L HA -0.077 4.264 4.340 0.002 0.000 0.210 116 L C 1.989 178.797 176.870 -0.104 0.000 1.073 116 L CA 1.723 56.482 54.840 -0.135 0.000 0.748 116 L CB -1.048 40.944 42.059 -0.113 0.000 0.891 116 L HN 0.154 nan 8.230 nan 0.000 0.431 117 A N -0.819 121.943 122.820 -0.097 0.000 1.930 117 A HA -0.022 4.299 4.320 0.002 0.000 0.217 117 A C 2.362 179.909 177.584 -0.060 0.000 1.175 117 A CA 1.611 53.614 52.037 -0.056 0.000 0.627 117 A CB -1.007 17.969 19.000 -0.039 0.000 0.815 117 A HN 0.563 nan 8.150 nan 0.000 0.443 118 A N -0.888 121.870 122.820 -0.102 0.000 2.067 118 A HA 0.173 4.494 4.320 0.002 0.000 0.217 118 A C 1.492 179.019 177.584 -0.095 0.000 1.156 118 A CA 0.955 52.933 52.037 -0.098 0.000 0.683 118 A CB -1.238 17.688 19.000 -0.124 0.000 0.808 118 A HN 1.016 nan 8.150 nan 0.000 0.455 119 C N -1.819 117.406 119.300 -0.125 0.000 2.352 119 C HA 0.720 5.181 4.460 0.002 0.000 0.387 119 C C 1.897 176.933 174.990 0.077 0.000 1.294 119 C CA 0.151 59.143 59.018 -0.042 0.000 2.137 119 C CB 1.067 28.713 27.740 -0.157 0.000 2.146 119 C HN 0.573 nan 8.230 nan 0.000 0.559 120 S N 0.238 116.059 115.700 0.202 0.000 2.556 120 S HA 0.389 4.860 4.470 0.002 0.000 0.216 120 S C 0.647 175.297 174.600 0.083 0.000 0.970 120 S CA 0.448 58.714 58.200 0.110 0.000 0.912 120 S CB -0.568 62.672 63.200 0.067 0.000 0.790 120 S HN 1.484 nan 8.310 nan 0.000 0.504 121 A N 1.036 123.946 122.820 0.149 0.000 2.257 121 A HA 0.770 5.091 4.320 0.002 0.000 0.289 121 A C 0.757 178.365 177.584 0.041 0.000 1.095 121 A CA -0.194 51.904 52.037 0.100 0.000 0.836 121 A CB -0.075 19.047 19.000 0.203 0.000 1.111 121 A HN 0.535 nan 8.150 nan 0.000 0.497 125 T N 0.008 114.576 114.554 0.025 0.000 2.671 125 T HA 0.780 5.131 4.350 0.002 0.000 0.300 125 T C -1.605 173.094 174.700 -0.001 0.000 1.238 125 T CA -0.378 61.708 62.100 -0.023 0.000 1.020 125 T CB 0.952 69.852 68.868 0.053 0.000 1.503 125 T HN 0.914 nan 8.240 nan 0.000 0.497 126 L N 0.673 121.894 121.223 -0.003 0.000 2.327 126 L HA 0.943 5.284 4.340 0.002 0.000 0.258 126 L C -0.573 176.329 176.870 0.055 0.000 1.024 126 L CA -1.219 53.614 54.840 -0.011 0.000 0.825 126 L CB 2.107 44.127 42.059 -0.065 0.000 1.386 126 L HN 0.849 nan 8.230 nan 0.000 0.417 127 A N 0.634 123.463 122.820 0.015 0.000 2.566 127 A HA 0.897 5.218 4.320 0.002 0.000 0.292 127 A C -1.218 176.362 177.584 -0.007 0.000 1.112 127 A CA -0.556 51.499 52.037 0.030 0.000 0.707 127 A CB 2.157 21.180 19.000 0.038 0.000 1.302 127 A HN 0.564 nan 8.150 nan 0.000 0.409 128 V N -2.418 117.496 119.914 0.000 0.000 3.040 128 V HA 0.848 4.969 4.120 0.002 0.000 0.312 128 V C -3.144 172.957 176.094 0.012 0.000 1.115 128 V CA -2.744 59.553 62.300 -0.005 0.000 0.998 128 V CB 1.569 33.384 31.823 -0.014 0.000 1.042 128 V HN 0.639 nan 8.190 nan 0.000 0.433 129 P HA 0.414 nan 4.420 nan 0.000 0.271 129 P C -0.653 176.671 177.300 0.040 0.000 1.218 129 P CA 0.150 63.268 63.100 0.030 0.000 0.780 129 P CB 0.372 32.084 31.700 0.020 0.000 0.901 130 I N 1.787 122.400 120.570 0.070 0.000 2.321 130 I HA 0.289 4.460 4.170 0.002 0.000 0.291 130 I C 1.141 177.290 176.117 0.053 0.000 0.998 130 I CA -0.292 61.039 61.300 0.052 0.000 1.227 130 I CB 1.600 39.631 38.000 0.052 0.000 1.368 130 I HN 0.370 nan 8.210 nan 0.000 0.466 131 A N 4.298 127.134 122.820 0.026 0.000 2.044 131 A HA 0.112 4.433 4.320 0.002 0.000 0.213 131 A C 0.945 178.539 177.584 0.016 0.000 1.169 131 A CA 0.436 52.488 52.037 0.026 0.000 0.724 131 A CB 0.045 19.055 19.000 0.016 0.000 0.840 131 A HN 0.665 nan 8.150 nan 0.000 0.463 132 S N -0.521 115.176 115.700 -0.004 0.000 2.501 132 S HA 0.421 4.892 4.470 0.002 0.000 0.301 132 S C 0.832 175.415 174.600 -0.028 0.000 1.096 132 S CA 0.240 58.435 58.200 -0.007 0.000 1.063 132 S CB 1.705 64.901 63.200 -0.006 0.000 1.042 132 S HN 0.619 nan 8.310 nan 0.000 0.494 133 S N 1.739 117.441 115.700 0.003 0.000 2.423 133 S HA -0.126 4.345 4.470 0.002 0.000 0.231 133 S C 1.191 175.854 174.600 0.104 0.000 1.014 133 S CA 1.018 59.253 58.200 0.059 0.000 0.965 133 S CB -0.669 62.584 63.200 0.088 0.000 0.785 133 S HN 0.778 nan 8.310 nan 0.000 0.495 134 E N 1.630 121.848 120.200 0.029 0.000 2.077 134 E HA -0.084 4.267 4.350 0.002 0.000 0.193 134 E C 2.044 178.660 176.600 0.026 0.000 0.989 134 E CA 1.424 57.839 56.400 0.024 0.000 0.800 134 E CB -0.250 29.448 29.700 -0.003 0.000 0.746 134 E HN 0.825 nan 8.360 nan 0.000 0.452 135 E N -0.003 120.191 120.200 -0.010 0.000 2.046 135 E HA -0.103 4.248 4.350 0.002 0.000 0.190 135 E C 2.011 178.561 176.600 -0.084 0.000 0.982 135 E CA 0.831 57.214 56.400 -0.029 0.000 0.800 135 E CB -0.119 29.564 29.700 -0.029 0.000 0.756 135 E HN 0.227 nan 8.360 nan 0.000 0.449 136 A N 0.250 122.952 122.820 -0.197 0.000 1.948 136 A HA -0.176 4.145 4.320 0.002 0.000 0.220 136 A C 1.680 178.980 177.584 -0.473 0.000 1.177 136 A CA 1.348 53.091 52.037 -0.490 0.000 0.636 136 A CB -0.727 17.690 19.000 -0.972 0.000 0.815 136 A HN 0.389 nan 8.150 nan 0.000 0.449 137 F N -0.466 119.362 119.950 -0.202 0.000 2.765 137 F HA 0.190 4.718 4.527 0.002 0.000 0.302 137 F C 0.819 176.584 175.800 -0.059 0.000 1.111 137 F CA -0.247 57.676 58.000 -0.127 0.000 1.359 137 F CB 0.059 38.957 39.000 -0.169 0.000 1.097 137 F HN 0.102 nan 8.300 nan 0.000 0.577 138 N N 2.572 121.310 118.700 0.063 0.000 2.406 138 N HA 0.106 4.847 4.740 0.002 0.000 0.251 138 N C -1.736 173.799 175.510 0.042 0.000 1.069 138 N CA -2.285 50.795 53.050 0.051 0.000 0.947 138 N CB 1.131 39.636 38.487 0.030 0.000 1.111 138 N HN -0.092 nan 8.380 nan 0.000 0.497 139 P HA -0.061 nan 4.420 nan 0.000 0.231 139 P C 0.259 177.589 177.300 0.050 0.000 1.158 139 P CA 0.727 63.862 63.100 0.057 0.000 0.763 139 P CB 0.513 32.250 31.700 0.062 0.000 0.805 140 N N 0.216 118.940 118.700 0.041 0.000 2.416 140 N HA 0.009 4.750 4.740 0.002 0.000 0.177 140 N C 0.856 176.389 175.510 0.039 0.000 1.036 140 N CA 0.343 53.416 53.050 0.037 0.000 0.901 140 N CB -0.189 38.315 38.487 0.028 0.000 0.976 140 N HN 0.119 nan 8.380 nan 0.000 0.444 141 A N 1.280 124.123 122.820 0.037 0.000 2.302 141 A HA 0.388 4.709 4.320 0.002 0.000 0.295 141 A C 0.107 177.731 177.584 0.068 0.000 1.235 141 A CA -0.405 51.657 52.037 0.041 0.000 0.876 141 A CB 0.437 19.450 19.000 0.021 0.000 1.133 141 A HN -0.053 nan 8.150 nan 0.000 0.533 142 V N 4.248 124.222 119.914 0.099 0.000 2.405 142 V HA 0.124 4.245 4.120 0.002 0.000 0.264 142 V C 0.359 176.555 176.094 0.170 0.000 1.048 142 V CA -0.151 62.240 62.300 0.153 0.000 0.966 142 V CB 0.254 32.211 31.823 0.224 0.000 1.015 142 V HN 0.831 nan 8.190 nan 0.000 0.477 143 K N 3.410 123.894 120.400 0.140 0.000 2.144 143 K HA 0.645 4.966 4.320 0.002 0.000 0.270 143 K C -0.590 176.048 176.600 0.063 0.000 1.005 143 K CA -0.172 56.193 56.287 0.130 0.000 0.932 143 K CB 1.768 34.367 32.500 0.165 0.000 1.021 143 K HN 0.454 nan 8.250 nan 0.000 0.462 144 V N 2.928 122.827 119.914 -0.025 0.000 2.876 144 V HA 0.652 4.773 4.120 0.002 0.000 0.312 144 V C -1.072 174.901 176.094 -0.203 0.000 1.085 144 V CA -0.652 61.491 62.300 -0.263 0.000 0.945 144 V CB 2.041 33.566 31.823 -0.496 0.000 1.017 144 V HN 0.462 nan 8.190 nan 0.000 0.428 148 A N -0.681 122.133 122.820 -0.010 0.000 2.019 148 A HA -0.144 4.177 4.320 0.002 0.000 0.219 148 A C 1.658 179.224 177.584 -0.029 0.000 1.164 148 A CA 1.651 53.676 52.037 -0.021 0.000 0.644 148 A CB -0.725 18.273 19.000 -0.003 0.000 0.805 148 A HN 0.486 nan 8.150 nan 0.000 0.449 149 Q N -1.703 118.091 119.800 -0.009 0.000 2.320 149 Q HA 0.293 4.633 4.340 0.002 0.000 0.201 149 Q C 1.099 176.946 176.000 -0.256 0.000 0.910 149 Q CA 0.314 56.082 55.803 -0.058 0.000 0.946 149 Q CB 0.218 29.005 28.738 0.083 0.000 1.062 149 Q HN 0.842 nan 8.270 nan 0.000 0.503 150 G N 0.212 108.853 108.800 -0.265 0.000 2.199 150 G HA2 -0.292 3.669 3.960 0.002 0.000 0.254 150 G HA3 -0.292 3.669 3.960 0.002 0.000 0.254 150 G C -0.282 174.274 174.900 -0.574 0.000 0.982 150 G CA -0.259 44.552 45.100 -0.481 0.000 0.632 150 G HN 0.323 nan 8.290 nan 0.000 0.529 151 Y N 1.397 121.626 120.300 -0.118 0.000 2.359 151 Y HA 0.544 5.095 4.550 0.002 0.000 0.330 151 Y C 1.106 176.944 175.900 -0.103 0.000 1.143 151 Y CA -0.239 57.817 58.100 -0.073 0.000 1.318 151 Y CB 0.738 39.211 38.460 0.022 0.000 1.234 151 Y HN 0.474 nan 8.280 nan 0.000 0.522 152 A N 4.174 127.019 122.820 0.043 0.000 2.520 152 A HA 0.197 4.518 4.320 0.002 0.000 0.245 152 A C 0.783 178.372 177.584 0.009 0.000 1.072 152 A CA -0.231 51.743 52.037 -0.105 0.000 0.761 152 A CB -0.002 18.888 19.000 -0.184 0.000 1.004 152 A HN 1.028 nan 8.150 nan 0.000 0.499 153 L N 1.079 122.287 121.223 -0.025 0.000 2.127 153 L HA 0.155 4.496 4.340 0.002 0.000 0.203 153 L C 0.328 177.308 176.870 0.183 0.000 1.080 153 L CA 0.924 55.803 54.840 0.066 0.000 0.768 153 L CB -0.153 41.930 42.059 0.041 0.000 0.924 153 L HN 0.775 nan 8.230 nan 0.000 0.444 154 Y N -1.400 118.840 120.300 -0.101 0.000 2.573 154 Y HA 0.434 4.984 4.550 0.001 0.000 0.328 154 Y C -1.621 174.192 175.900 -0.144 0.000 1.170 154 Y CA -1.806 56.292 58.100 -0.004 0.000 1.078 154 Y CB 1.227 39.710 38.460 0.039 0.000 1.341 154 Y HN -0.222 nan 8.280 nan 0.000 0.459 155 F N 2.652 122.263 119.950 -0.566 0.000 2.495 155 F HA 0.768 5.296 4.527 0.001 0.000 0.327 155 F C 0.163 175.559 175.800 -0.673 0.000 1.103 155 F CA -0.545 57.197 58.000 -0.430 0.000 0.949 155 F CB 2.287 41.114 39.000 -0.289 0.000 1.142 155 F HN 0.360 nan 8.300 nan 0.000 0.457 156 S N 1.108 116.745 115.700 -0.104 0.000 2.570 156 S HA 0.471 4.942 4.470 0.002 0.000 0.270 156 S C 0.277 174.921 174.600 0.075 0.000 1.149 156 S CA -0.756 57.420 58.200 -0.040 0.000 0.837 156 S CB 1.556 64.839 63.200 0.139 0.000 1.124 156 S HN 0.729 nan 8.310 nan 0.000 0.465 157 R N 0.747 121.300 120.500 0.088 0.000 2.280 157 R HA 0.324 4.665 4.340 0.002 0.000 0.195 157 R C 0.886 177.248 176.300 0.103 0.000 0.935 157 R CA 0.442 56.595 56.100 0.090 0.000 1.033 157 R CB 0.006 30.352 30.300 0.077 0.000 0.964 157 R HN 0.573 nan 8.270 nan 0.000 0.489 158 A N 0.866 123.768 122.820 0.138 0.000 2.327 158 A HA 0.187 4.508 4.320 0.002 0.000 0.255 158 A C 0.061 177.748 177.584 0.172 0.000 1.099 158 A CA -0.053 52.081 52.037 0.161 0.000 0.801 158 A CB 0.383 19.495 19.000 0.187 0.000 1.062 158 A HN 0.080 nan 8.150 nan 0.000 0.496 159 T N 2.060 116.733 114.554 0.199 0.000 3.176 159 T HA 0.441 4.792 4.350 0.002 0.000 0.301 159 T C 0.100 175.078 174.700 0.464 0.000 1.115 159 T CA 0.361 62.563 62.100 0.170 0.000 1.027 159 T CB -1.353 67.368 68.868 -0.245 0.000 1.063 159 T HN 0.515 nan 8.240 nan 0.000 0.669 160 I N 0.785 121.600 120.570 0.409 0.000 2.569 160 I HA 0.714 4.885 4.170 0.002 0.000 0.296 160 I C -2.829 173.359 176.117 0.117 0.000 1.028 160 I CA -3.383 58.098 61.300 0.301 0.000 1.082 160 I CB 2.550 40.689 38.000 0.232 0.000 1.264 160 I HN 0.094 nan 8.210 nan 0.000 0.429 161 P HA 0.017 nan 4.420 nan 0.000 0.279 161 P C -0.971 176.337 177.300 0.013 0.000 1.239 161 P CA -0.139 62.917 63.100 -0.073 0.000 0.789 161 P CB 0.726 32.306 31.700 -0.199 0.000 0.933 162 W N 4.652 125.969 121.300 0.028 0.000 2.446 162 W HA 0.073 4.733 4.660 0.001 0.000 0.316 162 W C -0.385 176.092 176.519 -0.070 0.000 1.376 162 W CA 0.112 57.537 57.345 0.133 0.000 1.300 162 W CB 0.354 29.913 29.460 0.166 0.000 1.351 162 W HN 0.459 nan 8.180 nan 0.000 0.530 163 E N 5.171 124.878 120.200 -0.821 0.000 1.865 163 E HA -0.062 4.289 4.350 0.002 0.000 0.269 163 E C 1.206 177.350 176.600 -0.759 0.000 1.177 163 E CA -0.199 55.668 56.400 -0.888 0.000 0.932 163 E CB 0.877 29.803 29.700 -1.290 0.000 1.066 163 E HN 0.353 nan 8.360 nan 0.000 0.405 164 R N 3.410 123.806 120.500 -0.173 0.000 2.088 164 R HA -0.201 4.140 4.340 0.002 0.000 0.232 164 R C 1.378 177.709 176.300 0.050 0.000 1.136 164 R CA 1.988 58.173 56.100 0.143 0.000 0.926 164 R CB -0.055 30.369 30.300 0.206 0.000 0.837 164 R HN 0.467 nan 8.270 nan 0.000 0.429 165 E N -0.006 120.181 120.200 -0.022 0.000 2.031 165 E HA -0.232 4.119 4.350 0.002 0.000 0.193 165 E C 2.211 178.798 176.600 -0.021 0.000 0.994 165 E CA 1.312 57.710 56.400 -0.003 0.000 0.800 165 E CB -0.364 29.325 29.700 -0.019 0.000 0.752 165 E HN 0.340 nan 8.360 nan 0.000 0.447 166 R N 0.423 120.850 120.500 -0.121 0.000 2.094 166 R HA -0.166 4.175 4.340 0.002 0.000 0.239 166 R C 2.017 178.347 176.300 0.051 0.000 1.137 166 R CA 1.621 57.660 56.100 -0.101 0.000 0.943 166 R CB -0.199 29.956 30.300 -0.241 0.000 0.850 166 R HN 0.088 nan 8.270 nan 0.000 0.433 167 F N 0.335 120.235 119.950 -0.083 0.000 2.748 167 F HA 0.189 4.717 4.527 0.002 0.000 0.299 167 F C 2.132 177.967 175.800 0.059 0.000 1.154 167 F CA 0.163 58.116 58.000 -0.079 0.000 1.446 167 F CB -0.662 38.130 39.000 -0.347 0.000 1.112 167 F HN 0.174 nan 8.300 nan 0.000 0.584 168 A N -0.552 122.416 122.820 0.246 0.000 2.014 168 A HA -0.094 4.227 4.320 0.002 0.000 0.218 168 A C 2.181 179.845 177.584 0.133 0.000 1.163 168 A CA 0.972 53.130 52.037 0.201 0.000 0.652 168 A CB -0.180 18.918 19.000 0.162 0.000 0.808 168 A HN 0.229 nan 8.150 nan 0.000 0.449 169 Q N -0.848 119.018 119.800 0.111 0.000 2.134 169 Q HA 0.132 4.473 4.340 0.002 0.000 0.195 169 Q C 0.463 176.503 176.000 0.067 0.000 0.958 169 Q CA 1.200 57.048 55.803 0.075 0.000 0.840 169 Q CB 0.022 28.794 28.738 0.056 0.000 0.918 169 Q HN 0.492 nan 8.270 nan 0.000 0.467 170 S N -0.659 115.096 115.700 0.091 0.000 2.563 170 S HA 0.321 4.792 4.470 0.002 0.000 0.279 170 S C -1.081 173.562 174.600 0.071 0.000 1.155 170 S CA -0.621 57.610 58.200 0.051 0.000 0.928 170 S CB 1.021 64.242 63.200 0.036 0.000 1.107 170 S HN 0.060 nan 8.310 nan 0.000 0.462 171 K N 2.507 122.843 120.400 -0.107 0.000 2.570 171 K HA 0.256 4.577 4.320 0.002 0.000 0.210 171 K C 0.483 176.893 176.600 -0.318 0.000 1.048 171 K CA -0.256 55.813 56.287 -0.362 0.000 1.167 171 K CB 0.348 32.359 32.500 -0.815 0.000 0.892 171 K HN 0.485 nan 8.250 nan 0.000 0.480 172 E N 0.165 120.294 120.200 -0.118 0.000 2.400 172 E HA 0.003 4.354 4.350 0.002 0.000 0.195 172 E C 0.422 177.016 176.600 -0.009 0.000 1.012 172 E CA 0.546 56.894 56.400 -0.087 0.000 0.875 172 E CB 0.787 30.452 29.700 -0.058 0.000 0.859 172 E HN 0.015 nan 8.360 nan 0.000 0.498 173 T N 0.559 115.150 114.554 0.061 0.000 2.916 173 T HA 0.654 5.005 4.350 0.002 0.000 0.292 173 T C -0.844 173.988 174.700 0.219 0.000 1.055 173 T CA -0.763 61.398 62.100 0.102 0.000 1.009 173 T CB 1.067 69.979 68.868 0.074 0.000 1.118 173 T HN 0.095 nan 8.240 nan 0.000 0.497 174 I N 0.074 120.754 120.570 0.184 0.000 2.828 174 I HA 0.903 5.074 4.170 0.002 0.000 0.302 174 I C 0.539 176.760 176.117 0.172 0.000 1.101 174 I CA -1.212 60.240 61.300 0.253 0.000 1.031 174 I CB 1.748 39.867 38.000 0.198 0.000 1.231 174 I HN 0.712 nan 8.210 nan 0.000 0.427 175 G N 1.928 110.827 108.800 0.165 0.000 2.489 175 G HA2 0.187 4.147 3.960 0.002 0.000 0.271 175 G HA3 0.187 4.147 3.960 0.002 0.000 0.271 175 G C -0.074 174.898 174.900 0.119 0.000 1.427 175 G CA 0.229 45.378 45.100 0.082 0.000 1.057 175 G HN 0.911 nan 8.290 nan 0.000 0.532 176 D N -2.182 118.243 120.400 0.042 0.000 2.460 176 D HA 0.015 4.656 4.640 0.002 0.000 0.229 176 D C 1.624 177.921 176.300 -0.004 0.000 1.170 176 D CA -0.062 53.960 54.000 0.037 0.000 0.827 176 D CB -0.698 40.107 40.800 0.008 0.000 0.973 176 D HN 0.326 nan 8.370 nan 0.000 0.496 177 C N -2.099 117.162 119.300 -0.064 0.000 2.926 177 C HA 0.473 4.934 4.460 0.002 0.000 0.272 177 C C 0.377 175.188 174.990 -0.299 0.000 1.249 177 C CA -0.993 57.886 59.018 -0.232 0.000 1.691 177 C CB -1.859 25.649 27.740 -0.386 0.000 1.983 177 C HN 0.019 nan 8.230 nan 0.000 0.615 178 F N 1.923 121.851 119.950 -0.037 0.000 2.394 178 F HA 0.694 5.222 4.527 0.002 0.000 0.340 178 F C 0.193 175.976 175.800 -0.029 0.000 1.105 178 F CA -0.582 57.399 58.000 -0.031 0.000 1.124 178 F CB 0.751 39.736 39.000 -0.025 0.000 1.145 178 F HN -0.058 nan 8.300 nan 0.000 0.505 179 L N 3.500 124.809 121.223 0.145 0.000 2.410 179 L HA 0.528 4.869 4.340 0.002 0.000 0.270 179 L C -0.385 176.542 176.870 0.094 0.000 0.983 179 L CA -0.864 54.020 54.840 0.074 0.000 0.822 179 L CB 2.304 44.365 42.059 0.003 0.000 1.285 179 L HN 0.543 nan 8.230 nan 0.000 0.409 180 R N 2.174 122.723 120.500 0.081 0.000 2.265 180 R HA 0.263 4.604 4.340 0.002 0.000 0.319 180 R C -0.357 176.012 176.300 0.115 0.000 1.006 180 R CA -0.548 55.607 56.100 0.091 0.000 0.880 180 R CB 0.806 31.136 30.300 0.050 0.000 1.077 180 R HN 0.652 nan 8.270 nan 0.000 0.454 181 H N 6.329 125.440 119.070 0.067 0.000 2.848 181 H HA 0.123 4.680 4.556 0.002 0.000 0.317 181 H C -0.166 175.173 175.328 0.019 0.000 1.046 181 H CA -0.268 55.831 56.048 0.085 0.000 1.470 181 H CB 0.561 30.470 29.762 0.245 0.000 1.483 181 H HN 0.560 nan 8.280 nan 0.000 0.548 182 I N 1.568 121.895 120.570 -0.405 0.000 2.498 182 I HA 0.413 4.584 4.170 0.002 0.000 0.301 182 I C 0.682 176.322 176.117 -0.795 0.000 0.984 182 I CA -1.011 60.001 61.300 -0.480 0.000 1.204 182 I CB 1.813 39.678 38.000 -0.226 0.000 1.362 182 I HN 0.622 nan 8.210 nan 0.000 0.471 183 G N 6.378 114.843 108.800 -0.559 0.000 3.741 183 G HA2 0.383 4.344 3.960 0.002 0.000 0.263 183 G HA3 0.383 4.344 3.960 0.002 0.000 0.263 183 G C -0.334 174.302 174.900 -0.440 0.000 1.175 183 G CA -0.132 44.642 45.100 -0.543 0.000 1.642 183 G HN 0.658 nan 8.290 nan 0.000 0.644 184 I N -0.205 120.041 120.570 -0.539 0.000 2.441 184 I HA 0.724 4.895 4.170 0.002 0.000 0.295 184 I C -1.388 174.432 176.117 -0.494 0.000 0.994 184 I CA -1.333 59.773 61.300 -0.324 0.000 1.144 184 I CB 1.552 39.446 38.000 -0.177 0.000 1.314 184 I HN 0.133 nan 8.210 nan 0.000 0.445 185 Y N 5.458 125.706 120.300 -0.088 0.000 2.492 185 Y HA 0.736 5.287 4.550 0.001 0.000 0.346 185 Y C -0.094 175.606 175.900 -0.335 0.000 0.997 185 Y CA -0.762 57.181 58.100 -0.262 0.000 1.025 185 Y CB 2.082 40.312 38.460 -0.384 0.000 1.263 185 Y HN 0.594 nan 8.280 nan 0.000 0.454 186 A N 2.391 125.046 122.820 -0.275 0.000 2.355 186 A HA 0.900 5.221 4.320 0.002 0.000 0.324 186 A C -1.976 175.348 177.584 -0.432 0.000 1.117 186 A CA -0.644 51.251 52.037 -0.236 0.000 0.785 186 A CB 0.716 19.612 19.000 -0.172 0.000 1.254 186 A HN 0.697 nan 8.150 nan 0.000 0.453 187 Y N 0.604 120.904 120.300 0.000 0.000 2.524 187 Y HA 0.518 5.069 4.550 0.001 0.000 0.347 187 Y C 0.385 176.304 175.900 0.031 0.000 1.005 187 Y CA -1.129 56.962 58.100 -0.016 0.000 1.025 187 Y CB 1.398 39.892 38.460 0.057 0.000 1.275 187 Y HN 0.577 nan 8.280 nan 0.000 0.460 188 R N 0.906 121.538 120.500 0.220 0.000 2.491 188 R HA 0.297 4.638 4.340 0.002 0.000 0.283 188 R C 0.838 177.277 176.300 0.232 0.000 1.072 188 R CA 0.376 56.592 56.100 0.194 0.000 1.048 188 R CB 0.872 31.280 30.300 0.180 0.000 0.983 188 R HN 1.023 nan 8.270 nan 0.000 0.450 189 A N 3.065 125.984 122.820 0.165 0.000 1.978 189 A HA -0.128 4.193 4.320 0.002 0.000 0.220 189 A C 2.070 179.725 177.584 0.119 0.000 1.170 189 A CA 1.943 54.069 52.037 0.150 0.000 0.636 189 A CB -0.635 18.469 19.000 0.174 0.000 0.810 189 A HN 0.828 nan 8.150 nan 0.000 0.448 190 G N -1.548 107.328 108.800 0.127 0.000 2.422 190 G HA2 -0.154 3.807 3.960 0.002 0.000 0.218 190 G HA3 -0.154 3.807 3.960 0.002 0.000 0.218 190 G C 1.393 176.341 174.900 0.080 0.000 1.140 190 G CA 0.985 46.139 45.100 0.090 0.000 0.775 190 G HN 0.521 nan 8.290 nan 0.000 0.545 191 F N 1.407 121.379 119.950 0.036 0.000 2.102 191 F HA -0.039 4.489 4.527 0.001 0.000 0.298 191 F C 2.392 178.153 175.800 -0.064 0.000 1.105 191 F CA 0.985 59.003 58.000 0.029 0.000 1.239 191 F CB 0.006 39.071 39.000 0.108 0.000 0.991 191 F HN -0.006 nan 8.300 nan 0.000 0.474 192 I N 0.774 121.329 120.570 -0.024 0.000 2.163 192 I HA -0.283 3.888 4.170 0.002 0.000 0.243 192 I C 2.459 178.431 176.117 -0.241 0.000 1.085 192 I CA 1.518 62.697 61.300 -0.201 0.000 1.347 192 I CB -1.288 36.616 38.000 -0.160 0.000 1.044 192 I HN 0.228 nan 8.210 nan 0.000 0.408 193 R N 0.306 120.707 120.500 -0.165 0.000 2.091 193 R HA -0.208 4.133 4.340 0.002 0.000 0.238 193 R C 2.398 178.533 176.300 -0.274 0.000 1.136 193 R CA 1.733 57.734 56.100 -0.164 0.000 0.959 193 R CB -0.418 29.832 30.300 -0.085 0.000 0.856 193 R HN 0.439 nan 8.270 nan 0.000 0.437 194 R N -0.219 120.062 120.500 -0.365 0.000 2.075 194 R HA -0.156 4.185 4.340 0.002 0.000 0.226 194 R C 2.114 177.768 176.300 -1.076 0.000 1.114 194 R CA 1.323 57.118 56.100 -0.509 0.000 0.972 194 R CB -0.591 29.522 30.300 -0.311 0.000 0.869 194 R HN 0.236 nan 8.270 nan 0.000 0.437 195 Y N 1.961 121.430 120.300 -1.386 0.000 2.224 195 Y HA -0.181 4.370 4.550 0.001 0.000 0.289 195 Y C 2.078 177.378 175.900 -1.001 0.000 1.146 195 Y CA 1.810 58.879 58.100 -1.718 0.000 1.182 195 Y CB -0.063 37.673 38.460 -1.207 0.000 0.983 195 Y HN 0.049 nan 8.280 nan 0.000 0.524 196 V N -1.391 118.191 119.914 -0.553 0.000 2.913 196 V HA -0.184 3.937 4.120 0.002 0.000 0.260 196 V C 1.499 177.380 176.094 -0.356 0.000 1.098 196 V CA 2.015 64.100 62.300 -0.359 0.000 1.121 196 V CB -0.737 30.984 31.823 -0.171 0.000 0.714 196 V HN 0.414 nan 8.190 nan 0.000 0.487 197 N N -1.061 117.378 118.700 -0.435 0.000 2.463 197 N HA 0.000 4.741 4.740 0.002 0.000 0.181 197 N C 0.204 175.645 175.510 -0.116 0.000 1.078 197 N CA 0.388 53.298 53.050 -0.234 0.000 0.902 197 N CB -0.130 38.256 38.487 -0.168 0.000 0.970 197 N HN 0.594 nan 8.380 nan 0.000 0.451 198 W N 1.754 122.828 121.300 -0.376 0.000 2.238 198 W HA 0.466 5.127 4.660 0.001 0.000 0.321 198 W C 0.626 176.999 176.519 -0.244 0.000 1.293 198 W CA -1.795 55.281 57.345 -0.449 0.000 1.204 198 W CB -0.233 28.781 29.460 -0.744 0.000 1.167 198 W HN -0.158 nan 8.180 nan 0.000 0.553 199 A N 5.538 128.431 122.820 0.123 0.000 2.407 199 A HA 0.469 4.790 4.320 0.002 0.000 0.248 199 A C -2.059 175.669 177.584 0.239 0.000 1.082 199 A CA -1.082 51.048 52.037 0.154 0.000 0.785 199 A CB -0.564 18.529 19.000 0.154 0.000 1.020 199 A HN 0.327 nan 8.150 nan 0.000 0.489 200 P HA 0.137 nan 4.420 nan 0.000 0.267 200 P C -0.073 177.249 177.300 0.037 0.000 1.200 200 P CA 0.087 63.245 63.100 0.098 0.000 0.772 200 P CB 0.654 32.378 31.700 0.040 0.000 0.855 201 S N 1.635 117.284 115.700 -0.086 0.000 2.654 201 S HA 0.202 4.673 4.470 0.002 0.000 0.283 201 S C 1.035 175.403 174.600 -0.387 0.000 1.180 201 S CA -0.535 57.410 58.200 -0.425 0.000 1.021 201 S CB 1.059 63.794 63.200 -0.775 0.000 1.018 201 S HN 0.280 nan 8.310 nan 0.000 0.532 202 Q N 0.282 119.770 119.800 -0.519 0.000 2.079 202 Q HA -0.043 4.298 4.340 0.002 0.000 0.200 202 Q C 1.956 177.769 176.000 -0.312 0.000 0.974 202 Q CA 0.928 56.524 55.803 -0.346 0.000 0.840 202 Q CB -0.958 27.590 28.738 -0.316 0.000 0.898 202 Q HN 0.764 nan 8.270 nan 0.000 0.430 203 L N 2.134 123.081 121.223 -0.460 0.000 2.013 203 L HA -0.242 4.099 4.340 0.002 0.000 0.212 203 L C 2.283 179.091 176.870 -0.102 0.000 1.073 203 L CA 2.473 57.173 54.840 -0.232 0.000 0.753 203 L CB -0.776 41.167 42.059 -0.193 0.000 0.890 203 L HN 0.431 nan 8.230 nan 0.000 0.432 204 E N -1.439 118.688 120.200 -0.122 0.000 2.204 204 E HA -0.271 4.080 4.350 0.002 0.000 0.194 204 E C 1.881 178.466 176.600 -0.025 0.000 0.989 204 E CA 1.316 57.695 56.400 -0.035 0.000 0.824 204 E CB -0.469 29.228 29.700 -0.004 0.000 0.756 204 E HN 0.725 nan 8.360 nan 0.000 0.477 205 Q N 0.399 120.167 119.800 -0.053 0.000 2.245 205 Q HA 0.022 4.363 4.340 0.002 0.000 0.201 205 Q C 2.236 178.224 176.000 -0.020 0.000 0.955 205 Q CA 0.899 56.682 55.803 -0.032 0.000 0.870 205 Q CB 0.016 28.727 28.738 -0.046 0.000 0.945 205 Q HN 0.417 nan 8.270 nan 0.000 0.461 206 I N 0.799 121.355 120.570 -0.025 0.000 2.163 206 I HA -0.226 3.945 4.170 0.002 0.000 0.240 206 I C 2.082 178.213 176.117 0.024 0.000 1.081 206 I CA 1.138 62.438 61.300 0.000 0.000 1.353 206 I CB -0.156 37.846 38.000 0.004 0.000 1.054 206 I HN 0.141 nan 8.210 nan 0.000 0.407 207 E N 0.700 120.921 120.200 0.035 0.000 2.371 207 E HA 0.046 4.397 4.350 0.002 0.000 0.194 207 E C 0.692 177.313 176.600 0.035 0.000 1.012 207 E CA 0.149 56.577 56.400 0.047 0.000 0.860 207 E CB 0.304 30.037 29.700 0.055 0.000 0.811 207 E HN 0.401 nan 8.360 nan 0.000 0.502 208 L N 0.692 121.930 121.223 0.025 0.000 3.632 208 L HA -0.214 4.127 4.340 0.002 0.000 0.510 208 L C -0.749 176.139 176.870 0.031 0.000 1.299 208 L CA 0.208 55.064 54.840 0.027 0.000 0.829 208 L CB -1.431 40.646 42.059 0.030 0.000 1.559 208 L HN 0.153 nan 8.230 nan 0.000 0.857 209 L N 0.177 121.414 121.223 0.022 0.000 2.518 209 L HA 0.222 4.563 4.340 0.002 0.000 0.262 209 L C 1.207 178.082 176.870 0.008 0.000 0.982 209 L CA -0.319 54.526 54.840 0.008 0.000 0.873 209 L CB 1.742 43.786 42.059 -0.024 0.000 1.198 209 L HN 0.164 nan 8.230 nan 0.000 0.427 210 E N 1.217 121.436 120.200 0.033 0.000 2.204 210 E HA -0.226 4.125 4.350 0.002 0.000 0.195 210 E C 1.192 177.843 176.600 0.084 0.000 0.990 210 E CA 1.363 57.811 56.400 0.080 0.000 0.821 210 E CB 0.421 30.185 29.700 0.106 0.000 0.750 210 E HN 0.666 nan 8.360 nan 0.000 0.477 211 Q N 0.321 120.092 119.800 -0.048 0.000 2.197 211 Q HA -0.166 4.175 4.340 0.002 0.000 0.207 211 Q C 2.119 178.108 176.000 -0.018 0.000 0.984 211 Q CA 1.282 56.988 55.803 -0.161 0.000 0.869 211 Q CB -0.216 28.085 28.738 -0.729 0.000 0.906 211 Q HN 0.369 nan 8.270 nan 0.000 0.426 212 L N 0.035 121.267 121.223 0.014 0.000 2.265 212 L HA -0.147 4.194 4.340 0.002 0.000 0.215 212 L C 2.469 179.482 176.870 0.238 0.000 1.117 212 L CA 0.896 55.821 54.840 0.142 0.000 0.782 212 L CB -0.379 41.747 42.059 0.112 0.000 0.914 212 L HN 0.235 nan 8.230 nan 0.000 0.441 213 R N 0.123 120.780 120.500 0.262 0.000 2.096 213 R HA -0.139 4.202 4.340 0.002 0.000 0.235 213 R C 2.141 178.787 176.300 0.576 0.000 1.127 213 R CA 1.321 57.656 56.100 0.391 0.000 0.968 213 R CB -0.046 30.532 30.300 0.462 0.000 0.861 213 R HN 0.182 nan 8.270 nan 0.000 0.440 214 V N 1.239 121.500 119.914 0.578 0.000 2.307 214 V HA -0.232 3.889 4.120 0.002 0.000 0.245 214 V C 2.359 178.718 176.094 0.442 0.000 1.045 214 V CA 1.574 64.268 62.300 0.656 0.000 1.024 214 V CB -0.384 31.790 31.823 0.585 0.000 0.651 214 V HN 0.327 nan 8.190 nan 0.000 0.449 215 L N -0.853 120.583 121.223 0.355 0.000 2.056 215 L HA -0.194 4.146 4.340 0.002 0.000 0.207 215 L C 2.467 179.467 176.870 0.216 0.000 1.078 215 L CA 1.974 56.983 54.840 0.281 0.000 0.749 215 L CB -0.678 41.575 42.059 0.322 0.000 0.901 215 L HN 0.574 nan 8.230 nan 0.000 0.433 216 W N 0.966 122.276 121.300 0.017 0.000 2.321 216 W HA -0.293 4.368 4.660 0.002 0.000 0.306 216 W C 1.660 178.012 176.519 -0.280 0.000 1.217 216 W CA 1.482 58.724 57.345 -0.171 0.000 1.257 216 W CB -0.361 28.908 29.460 -0.318 0.000 1.145 216 W HN 0.151 nan 8.180 nan 0.000 0.509 217 Y N 0.709 120.936 120.300 -0.122 0.000 2.462 217 Y HA 0.235 4.786 4.550 0.002 0.000 0.293 217 Y C 1.885 177.585 175.900 -0.334 0.000 1.195 217 Y CA 0.967 58.813 58.100 -0.424 0.000 1.276 217 Y CB -0.483 37.551 38.460 -0.711 0.000 1.082 217 Y HN 0.196 nan 8.280 nan 0.000 0.514 218 G N -0.217 108.535 108.800 -0.080 0.000 2.137 218 G HA2 -0.220 3.741 3.960 0.002 0.000 0.237 218 G HA3 -0.220 3.741 3.960 0.002 0.000 0.237 218 G C 0.031 174.958 174.900 0.045 0.000 1.002 218 G CA -0.133 44.936 45.100 -0.051 0.000 0.702 218 G HN 0.286 nan 8.290 nan 0.000 0.515 219 E N -0.118 120.172 120.200 0.150 0.000 2.232 219 E HA 0.523 4.874 4.350 0.002 0.000 0.264 219 E C 0.200 176.920 176.600 0.200 0.000 0.973 219 E CA -0.642 55.900 56.400 0.237 0.000 0.849 219 E CB 1.391 31.387 29.700 0.494 0.000 1.198 219 E HN 0.347 nan 8.360 nan 0.000 0.407 220 K N 0.903 121.390 120.400 0.146 0.000 2.123 220 K HA 0.587 4.908 4.320 0.002 0.000 0.248 220 K C -0.223 176.483 176.600 0.176 0.000 0.969 220 K CA -0.541 55.810 56.287 0.106 0.000 0.882 220 K CB 1.180 33.621 32.500 -0.098 0.000 1.080 220 K HN 0.328 nan 8.250 nan 0.000 0.441 221 I N 1.772 122.495 120.570 0.254 0.000 2.468 221 I HA 0.122 4.293 4.170 0.002 0.000 0.285 221 I C -0.288 176.009 176.117 0.300 0.000 1.039 221 I CA -0.771 60.675 61.300 0.245 0.000 1.074 221 I CB 1.447 39.616 38.000 0.282 0.000 1.228 221 I HN 0.581 nan 8.210 nan 0.000 0.436 222 H N 6.597 125.776 119.070 0.182 0.000 2.610 222 H HA 0.512 5.069 4.556 0.002 0.000 0.336 222 H C -1.436 173.876 175.328 -0.026 0.000 1.087 222 H CA -0.042 56.017 56.048 0.018 0.000 1.405 222 H CB 1.466 31.181 29.762 -0.078 0.000 1.460 222 H HN 0.299 nan 8.280 nan 0.000 0.538 223 V N 3.473 123.014 119.914 -0.621 0.000 2.789 223 V HA 0.661 4.782 4.120 0.002 0.000 0.311 223 V C -0.352 175.463 176.094 -0.465 0.000 1.073 223 V CA -0.661 61.429 62.300 -0.350 0.000 0.921 223 V CB 1.429 33.107 31.823 -0.241 0.000 1.009 223 V HN 0.976 nan 8.190 nan 0.000 0.426 224 A N 2.830 125.535 122.820 -0.193 0.000 2.539 224 A HA 0.848 5.169 4.320 0.002 0.000 0.296 224 A C -0.893 176.647 177.584 -0.073 0.000 1.073 224 A CA -0.668 51.297 52.037 -0.120 0.000 0.700 224 A CB 1.863 20.860 19.000 -0.005 0.000 1.296 224 A HN 0.695 nan 8.150 nan 0.000 0.405 225 V N 1.960 121.835 119.914 -0.063 0.000 2.485 225 V HA 0.355 4.476 4.120 0.002 0.000 0.287 225 V C 1.212 177.284 176.094 -0.037 0.000 1.022 225 V CA 0.381 62.654 62.300 -0.045 0.000 1.067 225 V CB 0.418 32.216 31.823 -0.042 0.000 0.967 225 V HN 1.255 nan 8.190 nan 0.000 0.479 226 A N 5.337 128.135 122.820 -0.036 0.000 2.565 226 A HA 0.098 4.419 4.320 0.002 0.000 0.237 226 A C 1.300 178.865 177.584 -0.031 0.000 1.053 226 A CA 0.088 52.102 52.037 -0.038 0.000 0.755 226 A CB -0.055 18.920 19.000 -0.042 0.000 0.980 226 A HN 0.941 nan 8.150 nan 0.000 0.506 227 K N 0.691 121.073 120.400 -0.031 0.000 2.362 227 K HA 0.116 4.437 4.320 0.002 0.000 0.200 227 K C 0.504 177.091 176.600 -0.021 0.000 1.046 227 K CA 1.185 57.458 56.287 -0.025 0.000 0.952 227 K CB -0.054 32.431 32.500 -0.025 0.000 0.753 227 K HN 0.789 nan 8.250 nan 0.000 0.466 228 A N 0.479 123.285 122.820 -0.023 0.000 2.520 228 A HA 0.405 4.726 4.320 0.002 0.000 0.298 228 A C -0.942 176.628 177.584 -0.024 0.000 1.051 228 A CA -0.715 51.310 52.037 -0.020 0.000 0.690 228 A CB 1.606 20.596 19.000 -0.017 0.000 1.281 228 A HN -0.090 nan 8.150 nan 0.000 0.402 229 V N 4.559 124.461 119.914 -0.021 0.000 2.427 229 V HA 0.333 4.454 4.120 0.002 0.000 0.268 229 V C -1.733 174.346 176.094 -0.025 0.000 1.046 229 V CA -0.766 61.520 62.300 -0.024 0.000 0.970 229 V CB 0.709 32.521 31.823 -0.018 0.000 1.001 229 V HN 0.815 nan 8.190 nan 0.000 0.476 230 P HA 0.378 nan 4.420 nan 0.000 0.280 230 P C -0.319 176.964 177.300 -0.029 0.000 1.244 230 P CA -0.240 62.841 63.100 -0.031 0.000 0.784 230 P CB 1.161 32.837 31.700 -0.041 0.000 0.913 231 A N 3.421 126.225 122.820 -0.026 0.000 2.406 231 A HA 0.253 4.574 4.320 0.002 0.000 0.243 231 A C 0.410 177.978 177.584 -0.026 0.000 1.082 231 A CA -0.460 51.562 52.037 -0.025 0.000 0.786 231 A CB -0.099 18.885 19.000 -0.026 0.000 1.029 231 A HN 0.427 nan 8.150 nan 0.000 0.495 232 V N 1.688 121.588 119.914 -0.024 0.000 2.843 232 V HA 0.344 4.465 4.120 0.002 0.000 0.305 232 V C 1.554 177.635 176.094 -0.022 0.000 1.065 232 V CA 0.418 62.704 62.300 -0.023 0.000 1.116 232 V CB 0.586 32.397 31.823 -0.019 0.000 0.968 232 V HN 1.182 nan 8.190 nan 0.000 0.487 233 G N 2.835 111.623 108.800 -0.019 0.000 2.468 233 G HA2 0.392 4.353 3.960 0.002 0.000 0.264 233 G HA3 0.392 4.353 3.960 0.002 0.000 0.264 233 G C -0.552 174.339 174.900 -0.014 0.000 1.460 233 G CA -0.350 44.741 45.100 -0.014 0.000 1.060 233 G HN 0.638 nan 8.290 nan 0.000 0.543 234 V N 0.753 120.661 119.914 -0.011 0.000 2.398 234 V HA 0.284 4.405 4.120 0.002 0.000 0.282 234 V C -0.558 175.528 176.094 -0.013 0.000 1.014 234 V CA -0.409 61.883 62.300 -0.014 0.000 0.838 234 V CB 1.354 33.168 31.823 -0.016 0.000 1.018 234 V HN 0.694 nan 8.190 nan 0.000 0.432 235 D N 1.561 121.954 120.400 -0.013 0.000 2.470 235 D HA 0.102 4.743 4.640 0.002 0.000 0.238 235 D C 1.159 177.449 176.300 -0.016 0.000 1.054 235 D CA 0.865 54.858 54.000 -0.012 0.000 0.896 235 D CB 1.088 41.884 40.800 -0.006 0.000 1.118 235 D HN 0.656 nan 8.370 nan 0.000 0.497 236 T N -1.763 112.781 114.554 -0.016 0.000 2.950 236 T HA 0.308 4.659 4.350 0.002 0.000 0.288 236 T C 0.948 175.637 174.700 -0.019 0.000 1.035 236 T CA -0.608 61.482 62.100 -0.016 0.000 1.028 236 T CB 2.737 71.598 68.868 -0.012 0.000 1.109 236 T HN -0.305 nan 8.240 nan 0.000 0.514 237 Q N 1.041 120.830 119.800 -0.018 0.000 2.135 237 Q HA -0.100 4.241 4.340 0.002 0.000 0.204 237 Q C 2.397 178.387 176.000 -0.017 0.000 0.981 237 Q CA 2.310 58.102 55.803 -0.018 0.000 0.856 237 Q CB -0.843 27.885 28.738 -0.017 0.000 0.902 237 Q HN 0.809 nan 8.270 nan 0.000 0.425 238 S N -0.287 115.404 115.700 -0.015 0.000 2.359 238 S HA -0.198 4.273 4.470 0.002 0.000 0.224 238 S C 1.426 176.016 174.600 -0.017 0.000 1.035 238 S CA 1.618 59.810 58.200 -0.014 0.000 1.018 238 S CB -0.547 62.645 63.200 -0.012 0.000 0.876 238 S HN 0.522 nan 8.310 nan 0.000 0.448 239 D N 1.189 121.578 120.400 -0.017 0.000 2.123 239 D HA -0.082 4.559 4.640 0.002 0.000 0.196 239 D C 1.978 178.263 176.300 -0.024 0.000 0.992 239 D CA 0.939 54.927 54.000 -0.020 0.000 0.833 239 D CB -0.542 40.247 40.800 -0.018 0.000 0.954 239 D HN 0.374 nan 8.370 nan 0.000 0.455 240 L N 0.866 122.075 121.223 -0.023 0.000 2.046 240 L HA -0.185 4.156 4.340 0.002 0.000 0.208 240 L C 1.630 178.484 176.870 -0.027 0.000 1.077 240 L CA 1.440 56.264 54.840 -0.026 0.000 0.747 240 L CB -0.064 41.981 42.059 -0.023 0.000 0.896 240 L HN -0.070 nan 8.230 nan 0.000 0.432 241 D N -0.628 119.759 120.400 -0.023 0.000 2.144 241 D HA -0.214 4.427 4.640 0.002 0.000 0.200 241 D C 2.114 178.399 176.300 -0.025 0.000 0.978 241 D CA 0.964 54.951 54.000 -0.021 0.000 0.833 241 D CB -0.141 40.649 40.800 -0.017 0.000 0.961 241 D HN 0.327 nan 8.370 nan 0.000 0.470 242 R N 0.981 121.466 120.500 -0.025 0.000 2.091 242 R HA -0.119 4.222 4.340 0.002 0.000 0.238 242 R C 2.056 178.334 176.300 -0.036 0.000 1.136 242 R CA 1.172 57.256 56.100 -0.027 0.000 0.959 242 R CB -0.284 30.002 30.300 -0.024 0.000 0.856 242 R HN -0.006 nan 8.270 nan 0.000 0.437 243 V N 1.164 121.051 119.914 -0.045 0.000 2.358 243 V HA -0.180 3.941 4.120 0.002 0.000 0.246 243 V C 2.461 178.508 176.094 -0.078 0.000 1.047 243 V CA 1.962 64.222 62.300 -0.067 0.000 1.035 243 V CB -0.520 31.255 31.823 -0.079 0.000 0.658 243 V HN 0.393 nan 8.190 nan 0.000 0.452 244 R N 0.221 120.684 120.500 -0.063 0.000 2.105 244 R HA -0.151 4.190 4.340 0.002 0.000 0.239 244 R C 2.405 178.680 176.300 -0.042 0.000 1.135 244 R CA 1.512 57.579 56.100 -0.054 0.000 0.967 244 R CB -0.595 29.686 30.300 -0.032 0.000 0.861 244 R HN 0.546 nan 8.270 nan 0.000 0.442 245 A N 1.391 124.190 122.820 -0.035 0.000 1.902 245 A HA -0.067 4.254 4.320 0.002 0.000 0.217 245 A C 1.373 178.940 177.584 -0.029 0.000 1.181 245 A CA 0.762 52.783 52.037 -0.026 0.000 0.623 245 A CB -0.406 18.580 19.000 -0.022 0.000 0.818 245 A HN 0.121 nan 8.150 nan 0.000 0.443 249 N N 1.848 120.541 118.700 -0.012 0.000 2.721 249 N HA -0.211 4.530 4.740 0.002 0.000 0.249 249 N C -0.048 175.456 175.510 -0.010 0.000 1.072 249 N CA 1.262 54.306 53.050 -0.010 0.000 0.710 249 N CB -0.379 38.105 38.487 -0.006 0.000 0.993 249 N HN 0.641 nan 8.380 nan 0.000 0.547 250 Q N 0.000 119.793 119.800 -0.012 0.000 2.315 250 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 250 Q CA 0.000 55.797 55.803 -0.011 0.000 1.022 250 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481