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 2wd7_1_D DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVXQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE SNLSIVNLCD AMVDQPCMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.543 176.600 -0.095 0.000 1.382 2 E CA 0.000 56.368 56.400 -0.054 0.000 0.976 2 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 3 A N 4.795 127.539 122.820 -0.126 0.000 2.340 3 A HA 0.659 4.980 4.320 0.001 0.000 0.268 3 A C -2.268 175.181 177.584 -0.226 0.000 1.100 3 A CA -1.105 50.810 52.037 -0.203 0.000 0.803 3 A CB 0.293 19.155 19.000 -0.229 0.000 1.043 3 A HN 0.421 nan 8.150 nan 0.000 0.488 4 P HA 0.395 nan 4.420 nan 0.000 0.272 4 P C -0.542 176.672 177.300 -0.143 0.000 1.240 4 P CA 0.037 62.984 63.100 -0.253 0.000 0.791 4 P CB 0.956 32.403 31.700 -0.421 0.000 0.978 5 A N 0.279 123.119 122.820 0.033 0.000 2.401 5 A HA 0.754 5.075 4.320 0.001 0.000 0.310 5 A C -0.972 176.727 177.584 0.191 0.000 1.075 5 A CA -0.619 51.447 52.037 0.049 0.000 0.746 5 A CB 1.552 20.547 19.000 -0.010 0.000 1.277 5 A HN 0.605 nan 8.150 nan 0.000 0.425 6 A N 0.870 123.771 122.820 0.136 0.000 2.401 6 A HA 0.713 5.034 4.320 0.001 0.000 0.310 6 A C -1.015 176.621 177.584 0.087 0.000 1.075 6 A CA -0.485 51.583 52.037 0.051 0.000 0.746 6 A CB 1.429 20.331 19.000 -0.164 0.000 1.277 6 A HN 1.180 nan 8.150 nan 0.000 0.425 7 V N 2.175 122.138 119.914 0.082 0.000 2.394 7 V HA 0.450 4.570 4.120 0.001 0.000 0.282 7 V C -0.460 175.658 176.094 0.040 0.000 1.031 7 V CA -0.327 62.028 62.300 0.091 0.000 0.881 7 V CB 1.429 33.316 31.823 0.108 0.000 0.982 7 V HN 0.629 nan 8.190 nan 0.000 0.451 8 V N 4.381 124.335 119.914 0.067 0.000 2.378 8 V HA 0.402 4.523 4.120 0.001 0.000 0.288 8 V C 0.419 176.586 176.094 0.121 0.000 1.016 8 V CA -0.611 61.721 62.300 0.054 0.000 0.840 8 V CB 1.895 33.741 31.823 0.038 0.000 0.994 8 V HN 0.991 nan 8.190 nan 0.000 0.431 9 T N 0.866 115.479 114.554 0.098 0.000 2.910 9 T HA 0.523 4.873 4.350 0.001 0.000 0.293 9 T C 1.025 175.891 174.700 0.278 0.000 1.015 9 T CA 0.390 62.611 62.100 0.203 0.000 1.094 9 T CB 1.303 70.148 68.868 -0.037 0.000 0.968 9 T HN 1.975 nan 8.240 nan 0.000 0.521 10 G N 1.251 110.343 108.800 0.488 0.000 2.338 10 G HA2 -0.013 3.948 3.960 0.001 0.000 0.296 10 G HA3 -0.013 3.948 3.960 0.001 0.000 0.296 10 G C 0.629 175.613 174.900 0.139 0.000 1.040 10 G CA -0.020 45.224 45.100 0.240 0.000 1.004 10 G HN 1.554 nan 8.290 nan 0.000 0.509 11 A N -0.998 121.900 122.820 0.130 0.000 2.308 11 A HA 0.727 5.047 4.320 0.001 0.000 0.217 11 A C 2.315 179.930 177.584 0.051 0.000 1.216 11 A CA 1.259 53.347 52.037 0.085 0.000 0.864 11 A CB -0.045 19.012 19.000 0.096 0.000 0.902 11 A HN 1.719 nan 8.150 nan 0.000 0.499 12 A N -0.183 122.665 122.820 0.046 0.000 2.014 12 A HA 0.181 4.502 4.320 0.001 0.000 0.218 12 A C 1.081 178.661 177.584 -0.007 0.000 1.163 12 A CA 1.007 53.044 52.037 -0.001 0.000 0.652 12 A CB 0.062 19.043 19.000 -0.031 0.000 0.808 12 A HN 0.420 nan 8.150 nan 0.000 0.449 13 K N -2.505 117.903 120.400 0.013 0.000 2.466 13 K HA 0.575 4.896 4.320 0.001 0.000 0.260 13 K C 0.095 176.701 176.600 0.009 0.000 1.011 13 K CA -0.967 55.324 56.287 0.007 0.000 0.871 13 K CB 1.980 34.487 32.500 0.012 0.000 1.404 13 K HN 0.255 nan 8.250 nan 0.000 0.450 14 R N -0.340 120.161 120.500 0.001 0.000 3.772 14 R HA -0.336 4.005 4.340 0.001 0.000 0.480 14 R C 1.523 177.820 176.300 -0.006 0.000 0.241 14 R CA 1.825 57.923 56.100 -0.004 0.000 1.508 14 R CB -1.574 28.723 30.300 -0.004 0.000 0.956 14 R HN 0.590 nan 8.270 nan 0.000 0.583 15 I N 0.375 120.939 120.570 -0.011 0.000 2.202 15 I HA -0.161 4.009 4.170 0.001 0.000 0.242 15 I C 2.578 178.694 176.117 -0.002 0.000 1.091 15 I CA 1.770 63.062 61.300 -0.013 0.000 1.368 15 I CB -0.701 37.283 38.000 -0.027 0.000 1.058 15 I HN 0.764 nan 8.210 nan 0.000 0.410 16 G N 0.668 109.474 108.800 0.010 0.000 2.442 16 G HA2 -0.294 3.667 3.960 0.001 0.000 0.219 16 G HA3 -0.294 3.667 3.960 0.001 0.000 0.219 16 G C 1.801 176.713 174.900 0.020 0.000 1.141 16 G CA 0.696 45.810 45.100 0.023 0.000 0.763 16 G HN 0.276 nan 8.290 nan 0.000 0.554 17 R N 0.494 121.003 120.500 0.015 0.000 2.073 17 R HA 0.000 4.341 4.340 0.001 0.000 0.234 17 R C 2.887 179.189 176.300 0.004 0.000 1.134 17 R CA 1.460 57.565 56.100 0.008 0.000 0.952 17 R CB -0.391 29.909 30.300 -0.000 0.000 0.850 17 R HN 0.298 nan 8.270 nan 0.000 0.433 18 A N 0.920 123.741 122.820 0.001 0.000 1.933 18 A HA -0.120 4.201 4.320 0.001 0.000 0.218 18 A C 2.122 179.708 177.584 0.003 0.000 1.175 18 A CA 1.219 53.257 52.037 0.001 0.000 0.628 18 A CB -0.417 18.582 19.000 -0.003 0.000 0.814 18 A HN 0.349 nan 8.150 nan 0.000 0.444 19 I N -0.298 120.271 120.570 -0.002 0.000 2.142 19 I HA -0.279 3.892 4.170 0.001 0.000 0.240 19 I C 3.004 179.116 176.117 -0.009 0.000 1.078 19 I CA 1.097 62.390 61.300 -0.012 0.000 1.343 19 I CB -0.406 37.581 38.000 -0.021 0.000 1.046 19 I HN 0.350 nan 8.210 nan 0.000 0.405 20 A N 0.418 123.242 122.820 0.005 0.000 1.908 20 A HA -0.166 4.154 4.320 0.001 0.000 0.218 20 A C 2.439 180.052 177.584 0.048 0.000 1.181 20 A CA 1.895 53.946 52.037 0.023 0.000 0.627 20 A CB -1.005 18.013 19.000 0.030 0.000 0.818 20 A HN 0.255 nan 8.150 nan 0.000 0.445 21 V N 0.038 119.972 119.914 0.033 0.000 2.295 21 V HA -0.254 3.866 4.120 0.001 0.000 0.246 21 V C 2.502 178.646 176.094 0.083 0.000 1.049 21 V CA 2.298 64.627 62.300 0.048 0.000 1.024 21 V CB -0.600 31.234 31.823 0.019 0.000 0.648 21 V HN 0.518 nan 8.190 nan 0.000 0.447 22 K N -0.416 120.015 120.400 0.052 0.000 2.057 22 K HA -0.089 4.231 4.320 0.001 0.000 0.206 22 K C 2.162 178.802 176.600 0.067 0.000 1.050 22 K CA 1.248 57.566 56.287 0.052 0.000 0.935 22 K CB -0.303 32.214 32.500 0.028 0.000 0.715 22 K HN 0.354 nan 8.250 nan 0.000 0.439 23 L N 0.309 121.555 121.223 0.039 0.000 2.012 23 L HA -0.266 4.074 4.340 0.001 0.000 0.210 23 L C 2.755 179.727 176.870 0.170 0.000 1.073 23 L CA 1.421 56.276 54.840 0.024 0.000 0.748 23 L CB -0.669 41.309 42.059 -0.136 0.000 0.891 23 L HN 0.409 nan 8.230 nan 0.000 0.431 24 H N 0.351 119.458 119.070 0.060 0.000 2.319 24 H HA -0.197 4.360 4.556 0.001 0.000 0.299 24 H C 2.193 177.549 175.328 0.048 0.000 1.092 24 H CA 1.979 58.060 56.048 0.055 0.000 1.302 24 H CB 0.171 29.948 29.762 0.024 0.000 1.373 24 H HN 0.454 nan 8.280 nan 0.000 0.497 25 Q N -0.599 119.282 119.800 0.134 0.000 2.226 25 Q HA -0.078 4.262 4.340 0.001 0.000 0.204 25 Q C 2.003 178.016 176.000 0.023 0.000 0.975 25 Q CA 1.699 57.544 55.803 0.069 0.000 0.866 25 Q CB 0.177 28.964 28.738 0.081 0.000 0.915 25 Q HN 0.394 nan 8.270 nan 0.000 0.440 26 T N -1.287 113.303 114.554 0.059 0.000 3.055 26 T HA 0.066 4.416 4.350 0.001 0.000 0.265 26 T C 1.147 175.841 174.700 -0.011 0.000 1.111 26 T CA 0.977 63.117 62.100 0.068 0.000 1.118 26 T CB 0.251 69.223 68.868 0.174 0.000 0.909 26 T HN 0.588 nan 8.240 nan 0.000 0.501 27 G N -0.089 108.664 108.800 -0.078 0.000 2.227 27 G HA2 -0.159 3.801 3.960 0.001 0.000 0.168 27 G HA3 -0.159 3.801 3.960 0.001 0.000 0.168 27 G C -0.144 174.583 174.900 -0.288 0.000 1.006 27 G CA -0.816 44.159 45.100 -0.209 0.000 0.684 27 G HN 0.464 nan 8.290 nan 0.000 0.489 28 Y N 1.585 121.764 120.300 -0.202 0.000 2.346 28 Y HA 0.559 5.110 4.550 0.001 0.000 0.330 28 Y C 1.482 177.216 175.900 -0.277 0.000 1.178 28 Y CA -0.104 57.877 58.100 -0.198 0.000 1.331 28 Y CB 0.571 38.962 38.460 -0.114 0.000 1.253 28 Y HN 0.073 nan 8.280 nan 0.000 0.529 29 R N 2.058 122.418 120.500 -0.233 0.000 2.390 29 R HA 0.503 4.844 4.340 0.001 0.000 0.291 29 R C -1.031 175.061 176.300 -0.345 0.000 1.070 29 R CA -0.739 55.040 56.100 -0.535 0.000 1.014 29 R CB 0.794 30.309 30.300 -1.307 0.000 1.007 29 R HN 0.516 nan 8.270 nan 0.000 0.466 30 V N -0.308 119.536 119.914 -0.117 0.000 2.656 30 V HA 0.487 4.607 4.120 0.001 0.000 0.307 30 V C -0.210 176.092 176.094 0.347 0.000 1.051 30 V CA -1.015 61.365 62.300 0.135 0.000 0.893 30 V CB 1.988 33.892 31.823 0.135 0.000 0.999 30 V HN 0.384 nan 8.190 nan 0.000 0.426 31 V N 5.911 126.019 119.914 0.323 0.000 2.406 31 V HA 0.408 4.528 4.120 0.001 0.000 0.272 31 V C 0.235 176.446 176.094 0.195 0.000 1.043 31 V CA -0.143 62.317 62.300 0.267 0.000 0.915 31 V CB 1.147 33.102 31.823 0.220 0.000 0.988 31 V HN 0.804 nan 8.190 nan 0.000 0.466 32 I N 5.954 126.634 120.570 0.183 0.000 2.269 32 I HA 0.209 4.380 4.170 0.001 0.000 0.293 32 I C 0.641 176.886 176.117 0.215 0.000 1.106 32 I CA -0.093 61.306 61.300 0.165 0.000 1.248 32 I CB -0.028 38.044 38.000 0.120 0.000 1.444 32 I HN 0.671 nan 8.210 nan 0.000 0.497 33 H N 7.927 127.082 119.070 0.140 0.000 2.629 33 H HA 0.264 4.821 4.556 0.001 0.000 0.357 33 H C -1.410 174.038 175.328 0.201 0.000 1.121 33 H CA 0.027 56.145 56.048 0.117 0.000 1.406 33 H CB 1.052 30.843 29.762 0.049 0.000 1.456 33 H HN 0.563 nan 8.280 nan 0.000 0.579 34 Y N 1.824 121.524 120.300 -0.999 0.000 2.638 34 Y HA 0.256 4.807 4.550 0.001 0.000 0.335 34 Y C 0.014 175.618 175.900 -0.495 0.000 1.155 34 Y CA -0.917 56.798 58.100 -0.640 0.000 1.046 34 Y CB 1.053 39.378 38.460 -0.226 0.000 1.303 34 Y HN 0.707 nan 8.280 nan 0.000 0.460 35 H N 0.234 119.196 119.070 -0.181 0.000 2.329 35 H HA 0.260 4.817 4.556 0.001 0.000 0.285 35 H C 0.104 175.491 175.328 0.097 0.000 1.062 35 H CA 0.448 56.447 56.048 -0.081 0.000 1.511 35 H CB 0.608 30.396 29.762 0.044 0.000 1.471 35 H HN 0.732 nan 8.280 nan 0.000 0.613 36 N N 0.518 119.171 118.700 -0.077 0.000 2.415 36 N HA 0.010 4.751 4.740 0.001 0.000 0.174 36 N C 0.208 175.752 175.510 0.056 0.000 1.048 36 N CA 0.273 53.264 53.050 -0.099 0.000 0.895 36 N CB 0.510 38.883 38.487 -0.190 0.000 1.036 36 N HN 0.048 nan 8.380 nan 0.000 0.449 37 S N 1.359 117.117 115.700 0.097 0.000 4.183 37 S HA 0.309 4.780 4.470 0.001 0.000 0.195 37 S C 1.334 175.758 174.600 -0.293 0.000 1.421 37 S CA -0.342 57.832 58.200 -0.043 0.000 0.920 37 S CB 0.226 63.413 63.200 -0.022 0.000 1.525 37 S HN 0.316 nan 8.310 nan 0.000 0.447 38 A N 2.171 124.802 122.820 -0.315 0.000 1.873 38 A HA -0.103 4.217 4.320 0.001 0.000 0.215 38 A C 2.042 179.363 177.584 -0.438 0.000 1.186 38 A CA 0.976 52.644 52.037 -0.615 0.000 0.616 38 A CB -0.268 18.619 19.000 -0.189 0.000 0.823 38 A HN 0.612 nan 8.150 nan 0.000 0.442 39 E N -0.172 119.888 120.200 -0.233 0.000 2.077 39 E HA -0.112 4.239 4.350 0.001 0.000 0.193 39 E C 2.332 178.836 176.600 -0.160 0.000 0.989 39 E CA 0.941 57.245 56.400 -0.160 0.000 0.800 39 E CB -0.289 29.352 29.700 -0.099 0.000 0.746 39 E HN 0.604 nan 8.360 nan 0.000 0.452 40 A N 1.659 124.382 122.820 -0.162 0.000 1.902 40 A HA -0.100 4.221 4.320 0.001 0.000 0.217 40 A C 2.406 179.897 177.584 -0.156 0.000 1.181 40 A CA 1.659 53.620 52.037 -0.127 0.000 0.623 40 A CB -0.640 18.303 19.000 -0.095 0.000 0.818 40 A HN 0.286 nan 8.150 nan 0.000 0.443 41 A N -0.423 122.237 122.820 -0.267 0.000 1.851 41 A HA -0.063 4.257 4.320 0.001 0.000 0.216 41 A C 2.233 179.708 177.584 -0.182 0.000 1.195 41 A CA 1.980 53.859 52.037 -0.263 0.000 0.622 41 A CB -1.189 17.473 19.000 -0.563 0.000 0.831 41 A HN 0.448 nan 8.150 nan 0.000 0.444 42 V N -0.266 119.516 119.914 -0.221 0.000 2.332 42 V HA -0.255 3.866 4.120 0.001 0.000 0.248 42 V C 2.815 178.859 176.094 -0.082 0.000 1.055 42 V CA 2.407 64.634 62.300 -0.122 0.000 1.038 42 V CB -0.918 30.834 31.823 -0.118 0.000 0.651 42 V HN 0.671 nan 8.190 nan 0.000 0.450 43 S N -0.323 115.322 115.700 -0.091 0.000 2.359 43 S HA -0.224 4.247 4.470 0.001 0.000 0.224 43 S C 1.923 176.487 174.600 -0.060 0.000 1.035 43 S CA 2.201 60.361 58.200 -0.068 0.000 1.018 43 S CB -0.360 62.799 63.200 -0.069 0.000 0.876 43 S HN 0.455 nan 8.310 nan 0.000 0.448 44 L N 1.792 122.975 121.223 -0.066 0.000 2.027 44 L HA 0.145 4.486 4.340 0.001 0.000 0.206 44 L C 2.473 179.304 176.870 -0.066 0.000 1.074 44 L CA 2.227 57.030 54.840 -0.061 0.000 0.745 44 L CB -1.342 40.686 42.059 -0.051 0.000 0.898 44 L HN 0.290 nan 8.230 nan 0.000 0.433 45 A N -0.554 122.239 122.820 -0.046 0.000 1.908 45 A HA -0.264 4.056 4.320 0.001 0.000 0.218 45 A C 1.963 179.527 177.584 -0.033 0.000 1.181 45 A CA 2.019 54.040 52.037 -0.026 0.000 0.627 45 A CB -1.033 17.974 19.000 0.013 0.000 0.818 45 A HN 0.564 nan 8.150 nan 0.000 0.445 46 D N -0.295 120.086 120.400 -0.032 0.000 2.106 46 D HA -0.172 4.469 4.640 0.001 0.000 0.191 46 D C 1.930 178.208 176.300 -0.037 0.000 0.997 46 D CA 1.713 55.697 54.000 -0.027 0.000 0.834 46 D CB -0.477 40.306 40.800 -0.027 0.000 0.956 46 D HN 0.663 nan 8.370 nan 0.000 0.448 47 E N -0.092 120.076 120.200 -0.053 0.000 2.058 47 E HA -0.150 4.201 4.350 0.001 0.000 0.194 47 E C 2.369 178.910 176.600 -0.098 0.000 0.997 47 E CA 0.656 57.019 56.400 -0.062 0.000 0.801 47 E CB -0.130 29.532 29.700 -0.063 0.000 0.746 47 E HN 0.269 nan 8.360 nan 0.000 0.450 48 L N 1.007 122.122 121.223 -0.181 0.000 2.056 48 L HA -0.168 4.172 4.340 0.001 0.000 0.207 48 L C 2.130 178.896 176.870 -0.173 0.000 1.078 48 L CA 0.679 55.280 54.840 -0.397 0.000 0.749 48 L CB -0.497 41.154 42.059 -0.680 0.000 0.901 48 L HN 0.142 nan 8.230 nan 0.000 0.433 49 N N 0.507 119.173 118.700 -0.056 0.000 2.188 49 N HA -0.141 4.600 4.740 0.001 0.000 0.184 49 N C 1.734 177.265 175.510 0.035 0.000 1.018 49 N CA 1.036 54.105 53.050 0.033 0.000 0.858 49 N CB -0.086 38.426 38.487 0.041 0.000 0.989 49 N HN 0.360 nan 8.380 nan 0.000 0.426 50 K N 0.674 121.080 120.400 0.010 0.000 2.152 50 K HA -0.176 4.145 4.320 0.001 0.000 0.206 50 K C 1.772 178.391 176.600 0.032 0.000 1.048 50 K CA 1.067 57.363 56.287 0.016 0.000 0.933 50 K CB 0.040 32.541 32.500 0.002 0.000 0.721 50 K HN 0.109 nan 8.250 nan 0.000 0.447 51 E N 0.809 121.036 120.200 0.046 0.000 2.051 51 E HA -0.027 4.324 4.350 0.001 0.000 0.189 51 E C -0.118 176.547 176.600 0.107 0.000 0.979 51 E CA 1.084 57.534 56.400 0.083 0.000 0.803 51 E CB 0.416 30.189 29.700 0.122 0.000 0.761 51 E HN 0.030 nan 8.360 nan 0.000 0.451 52 R N 0.360 120.950 120.500 0.151 0.000 2.518 52 R HA 0.291 4.631 4.340 0.001 0.000 0.296 52 R C -0.958 175.411 176.300 0.115 0.000 1.080 52 R CA -0.194 55.974 56.100 0.113 0.000 0.922 52 R CB 1.800 32.150 30.300 0.084 0.000 1.184 52 R HN 0.123 nan 8.270 nan 0.000 0.445 53 S N 2.396 118.142 115.700 0.077 0.000 2.568 53 S HA 0.035 4.506 4.470 0.001 0.000 0.282 53 S C 0.538 175.198 174.600 0.100 0.000 1.338 53 S CA -0.446 57.801 58.200 0.078 0.000 1.045 53 S CB 0.407 63.640 63.200 0.055 0.000 0.873 53 S HN 0.753 nan 8.310 nan 0.000 0.516 54 N N -0.004 118.769 118.700 0.121 0.000 2.740 54 N HA -0.144 4.597 4.740 0.001 0.000 0.248 54 N C 0.518 176.184 175.510 0.261 0.000 1.062 54 N CA 1.371 54.526 53.050 0.176 0.000 0.704 54 N CB -2.122 36.450 38.487 0.142 0.000 0.968 54 N HN 1.043 nan 8.380 nan 0.000 0.547 55 T N -4.612 110.085 114.554 0.238 0.000 3.043 55 T HA 0.619 4.969 4.350 0.001 0.000 0.272 55 T C 0.360 175.192 174.700 0.220 0.000 0.990 55 T CA 0.409 62.601 62.100 0.153 0.000 0.897 55 T CB 0.885 69.846 68.868 0.155 0.000 1.111 55 T HN 0.512 nan 8.240 nan 0.000 0.529 56 A N 1.270 124.298 122.820 0.347 0.000 2.488 56 A HA 0.803 5.124 4.320 0.001 0.000 0.298 56 A C -0.713 177.042 177.584 0.285 0.000 1.044 56 A CA -0.705 51.524 52.037 0.319 0.000 0.693 56 A CB 1.814 20.883 19.000 0.114 0.000 1.272 56 A HN 0.998 nan 8.150 nan 0.000 0.402 57 V N 0.381 120.455 119.914 0.267 0.000 3.040 57 V HA 0.939 5.060 4.120 0.001 0.000 0.312 57 V C 0.161 176.337 176.094 0.137 0.000 1.115 57 V CA -0.298 62.080 62.300 0.130 0.000 0.998 57 V CB 1.030 32.862 31.823 0.014 0.000 1.042 57 V HN 1.802 nan 8.190 nan 0.000 0.433 61 A N 2.899 125.676 122.820 -0.071 0.000 2.555 61 A HA 0.479 4.799 4.320 0.001 0.000 0.297 61 A C -1.699 175.972 177.584 0.146 0.000 1.060 61 A CA -0.610 51.487 52.037 0.099 0.000 0.710 61 A CB 1.525 20.590 19.000 0.109 0.000 1.282 61 A HN 0.578 nan 8.150 nan 0.000 0.399 62 D N 1.858 122.263 120.400 0.009 0.000 2.312 62 D HA 0.395 5.036 4.640 0.001 0.000 0.252 62 D C 0.336 176.538 176.300 -0.163 0.000 1.150 62 D CA 0.012 53.849 54.000 -0.271 0.000 0.870 62 D CB 0.714 41.425 40.800 -0.149 0.000 1.153 62 D HN 0.391 nan 8.370 nan 0.000 0.457 63 L N 3.001 124.109 121.223 -0.192 0.000 2.741 63 L HA 0.156 4.496 4.340 0.001 0.000 0.237 63 L C 0.709 177.536 176.870 -0.071 0.000 1.178 63 L CA -0.227 54.550 54.840 -0.105 0.000 0.973 63 L CB 0.016 42.016 42.059 -0.099 0.000 1.255 63 L HN 0.274 nan 8.230 nan 0.000 0.498 64 T N 0.533 115.037 114.554 -0.083 0.000 2.940 64 T HA -0.029 4.321 4.350 0.001 0.000 0.309 64 T C 0.433 175.127 174.700 -0.011 0.000 1.056 64 T CA -0.040 62.044 62.100 -0.027 0.000 1.137 64 T CB 0.549 69.409 68.868 -0.014 0.000 0.976 64 T HN 0.133 nan 8.240 nan 0.000 0.547 65 N N 1.860 120.563 118.700 0.006 0.000 2.483 65 N HA 0.268 5.009 4.740 0.001 0.000 0.264 65 N C -0.358 175.159 175.510 0.011 0.000 1.197 65 N CA 0.252 53.308 53.050 0.010 0.000 0.927 65 N CB 0.299 38.794 38.487 0.013 0.000 1.065 65 N HN 0.791 nan 8.380 nan 0.000 0.461 66 S N 1.420 117.127 115.700 0.012 0.000 2.636 66 S HA 0.285 4.756 4.470 0.001 0.000 0.266 66 S C 0.145 174.753 174.600 0.014 0.000 1.147 66 S CA -0.980 57.227 58.200 0.012 0.000 0.815 66 S CB 0.318 63.525 63.200 0.011 0.000 1.119 66 S HN 0.600 nan 8.310 nan 0.000 0.470 67 N N -0.345 118.362 118.700 0.013 0.000 2.453 67 N HA -0.009 4.732 4.740 0.001 0.000 0.183 67 N C 1.027 176.544 175.510 0.011 0.000 1.041 67 N CA 1.024 54.082 53.050 0.013 0.000 0.900 67 N CB -0.174 38.319 38.487 0.011 0.000 0.961 67 N HN 0.407 nan 8.380 nan 0.000 0.443 68 V N 0.445 120.364 119.914 0.009 0.000 3.590 68 V HA 0.001 4.122 4.120 0.001 0.000 0.265 68 V C 1.816 177.911 176.094 0.003 0.000 1.239 68 V CA 0.264 62.567 62.300 0.006 0.000 1.117 68 V CB -0.022 31.804 31.823 0.006 0.000 0.818 68 V HN 0.227 nan 8.190 nan 0.000 0.451 69 L N 1.729 122.955 121.223 0.005 0.000 2.043 69 L HA -0.090 4.251 4.340 0.001 0.000 0.212 69 L C -0.105 176.764 176.870 -0.002 0.000 1.075 69 L CA 2.630 57.470 54.840 -0.000 0.000 0.752 69 L CB -1.443 40.620 42.059 0.007 0.000 0.891 69 L HN 0.273 nan 8.230 nan 0.000 0.432 70 P HA -0.207 nan 4.420 nan 0.000 0.215 70 P C 1.604 178.894 177.300 -0.015 0.000 1.157 70 P CA 2.194 65.292 63.100 -0.003 0.000 0.874 70 P CB -0.256 31.449 31.700 0.009 0.000 0.790 71 A N -0.459 122.355 122.820 -0.010 0.000 1.873 71 A HA -0.238 4.082 4.320 0.001 0.000 0.218 71 A C 2.404 179.981 177.584 -0.012 0.000 1.193 71 A CA 2.615 54.645 52.037 -0.011 0.000 0.629 71 A CB -1.696 17.300 19.000 -0.006 0.000 0.826 71 A HN 0.161 nan 8.150 nan 0.000 0.447 72 S N -1.009 114.684 115.700 -0.012 0.000 2.370 72 S HA -0.206 4.264 4.470 0.001 0.000 0.226 72 S C 1.936 176.520 174.600 -0.026 0.000 1.033 72 S CA 1.459 59.650 58.200 -0.015 0.000 1.011 72 S CB -0.733 62.456 63.200 -0.019 0.000 0.852 72 S HN 0.724 nan 8.310 nan 0.000 0.457 73 C N 1.624 120.903 119.300 -0.035 0.000 2.446 73 C HA -0.007 4.454 4.460 0.001 0.000 0.277 73 C C 2.598 177.574 174.990 -0.022 0.000 1.275 73 C CA 0.227 59.218 59.018 -0.044 0.000 1.727 73 C CB -1.227 26.480 27.740 -0.055 0.000 2.010 73 C HN 0.623 nan 8.230 nan 0.000 0.486 74 E N 0.758 120.945 120.200 -0.021 0.000 2.097 74 E HA -0.281 4.069 4.350 0.001 0.000 0.196 74 E C 2.055 178.658 176.600 0.006 0.000 1.000 74 E CA 1.619 58.011 56.400 -0.014 0.000 0.804 74 E CB -0.209 29.476 29.700 -0.026 0.000 0.740 74 E HN 0.587 nan 8.360 nan 0.000 0.454 75 E N 1.067 121.269 120.200 0.004 0.000 2.106 75 E HA -0.151 4.200 4.350 0.001 0.000 0.192 75 E C 1.821 178.440 176.600 0.033 0.000 0.984 75 E CA 0.919 57.328 56.400 0.015 0.000 0.806 75 E CB -0.202 29.502 29.700 0.007 0.000 0.750 75 E HN 0.251 nan 8.360 nan 0.000 0.458 76 I N 0.410 120.996 120.570 0.027 0.000 2.163 76 I HA -0.267 3.904 4.170 0.001 0.000 0.243 76 I C 1.976 178.143 176.117 0.084 0.000 1.085 76 I CA 0.770 62.097 61.300 0.045 0.000 1.347 76 I CB -0.284 37.715 38.000 -0.001 0.000 1.044 76 I HN 0.202 nan 8.210 nan 0.000 0.408 77 I N 0.658 121.288 120.570 0.100 0.000 2.252 77 I HA -0.243 3.927 4.170 0.001 0.000 0.245 77 I C 2.160 178.426 176.117 0.248 0.000 1.102 77 I CA 1.501 62.910 61.300 0.182 0.000 1.385 77 I CB -1.636 36.479 38.000 0.192 0.000 1.064 77 I HN 0.311 nan 8.210 nan 0.000 0.414 78 N N 1.125 119.920 118.700 0.159 0.000 2.149 78 N HA -0.135 4.606 4.740 0.001 0.000 0.188 78 N C 1.979 177.571 175.510 0.137 0.000 1.019 78 N CA 1.364 54.502 53.050 0.147 0.000 0.857 78 N CB -0.335 38.181 38.487 0.049 0.000 0.997 78 N HN 0.248 nan 8.380 nan 0.000 0.426 79 S N -0.334 115.416 115.700 0.085 0.000 2.423 79 S HA -0.091 4.379 4.470 0.001 0.000 0.231 79 S C 2.187 176.779 174.600 -0.014 0.000 1.014 79 S CA 0.462 58.679 58.200 0.028 0.000 0.965 79 S CB -0.360 62.856 63.200 0.027 0.000 0.785 79 S HN 0.506 nan 8.310 nan 0.000 0.495 80 C N 0.810 120.137 119.300 0.046 0.000 2.476 80 C HA 0.018 4.479 4.460 0.001 0.000 0.278 80 C C 2.208 177.146 174.990 -0.086 0.000 1.274 80 C CA 0.393 59.410 59.018 -0.002 0.000 1.713 80 C CB -1.546 26.210 27.740 0.027 0.000 2.039 80 C HN 0.585 nan 8.230 nan 0.000 0.484 81 F N 0.850 120.802 119.950 0.003 0.000 2.134 81 F HA -0.050 4.477 4.527 0.001 0.000 0.299 81 F C 2.623 178.395 175.800 -0.046 0.000 1.097 81 F CA 1.960 59.956 58.000 -0.008 0.000 1.264 81 F CB -0.553 38.434 39.000 -0.022 0.000 1.001 81 F HN 0.153 nan 8.300 nan 0.000 0.479 82 R N 0.310 120.868 120.500 0.096 0.000 2.083 82 R HA -0.186 4.155 4.340 0.001 0.000 0.237 82 R C 2.302 178.531 176.300 -0.118 0.000 1.137 82 R CA 1.605 57.702 56.100 -0.005 0.000 0.951 82 R CB -0.517 29.772 30.300 -0.019 0.000 0.851 82 R HN 0.266 nan 8.270 nan 0.000 0.434 83 A N -0.791 121.847 122.820 -0.304 0.000 1.898 83 A HA -0.012 4.309 4.320 0.001 0.000 0.214 83 A C 1.603 178.843 177.584 -0.572 0.000 1.183 83 A CA 0.996 52.659 52.037 -0.624 0.000 0.622 83 A CB -0.178 18.108 19.000 -1.190 0.000 0.824 83 A HN 0.425 nan 8.150 nan 0.000 0.444 84 F N -2.082 117.865 119.950 -0.005 0.000 2.728 84 F HA 0.383 4.911 4.527 0.001 0.000 0.314 84 F C 1.755 177.529 175.800 -0.044 0.000 1.094 84 F CA 0.344 58.326 58.000 -0.031 0.000 1.217 84 F CB 0.722 39.691 39.000 -0.051 0.000 1.056 84 F HN 0.366 nan 8.300 nan 0.000 0.577 85 G N 2.016 110.874 108.800 0.096 0.000 2.184 85 G HA2 -0.297 3.663 3.960 0.001 0.000 0.264 85 G HA3 -0.297 3.663 3.960 0.001 0.000 0.264 85 G C 0.208 175.156 174.900 0.081 0.000 0.975 85 G CA 0.418 45.592 45.100 0.123 0.000 0.642 85 G HN 0.531 nan 8.290 nan 0.000 0.536 86 R N -2.256 118.118 120.500 -0.211 0.000 2.712 86 R HA 0.669 5.009 4.340 0.001 0.000 0.272 86 R C -1.501 174.311 176.300 -0.813 0.000 1.032 86 R CA -0.432 55.383 56.100 -0.475 0.000 0.874 86 R CB 0.969 31.191 30.300 -0.130 0.000 1.256 86 R HN 0.757 nan 8.270 nan 0.000 0.468 87 C N 1.757 120.581 119.300 -0.792 0.000 2.679 87 C HA 0.401 4.862 4.460 0.001 0.000 0.354 87 C C -0.408 174.520 174.990 -0.103 0.000 1.067 87 C CA -0.334 58.433 59.018 -0.419 0.000 1.317 87 C CB 0.438 27.866 27.740 -0.521 0.000 1.843 87 C HN 1.034 nan 8.230 nan 0.000 0.459 88 D N 2.172 122.639 120.400 0.112 0.000 2.338 88 D HA 0.220 4.860 4.640 0.001 0.000 0.208 88 D C 0.028 176.577 176.300 0.416 0.000 0.997 88 D CA 0.709 54.850 54.000 0.235 0.000 0.880 88 D CB 0.600 41.524 40.800 0.208 0.000 0.980 88 D HN 0.374 nan 8.370 nan 0.000 0.509 89 V N 1.287 121.411 119.914 0.350 0.000 2.733 89 V HA 0.379 4.499 4.120 0.001 0.000 0.306 89 V C -1.537 174.557 176.094 0.001 0.000 1.084 89 V CA -0.989 61.365 62.300 0.091 0.000 0.905 89 V CB 2.603 34.362 31.823 -0.107 0.000 1.010 89 V HN -0.047 nan 8.190 nan 0.000 0.424 90 L N 6.342 127.381 121.223 -0.307 0.000 2.325 90 L HA 0.791 5.132 4.340 0.001 0.000 0.281 90 L C -0.854 175.880 176.870 -0.227 0.000 1.004 90 L CA -0.102 54.575 54.840 -0.273 0.000 0.823 90 L CB 1.885 43.647 42.059 -0.496 0.000 1.236 90 L HN 0.423 nan 8.230 nan 0.000 0.415 91 V N 5.102 124.936 119.914 -0.134 0.000 2.357 91 V HA 0.451 4.571 4.120 0.001 0.000 0.284 91 V C -0.172 175.875 176.094 -0.079 0.000 1.018 91 V CA -0.685 61.549 62.300 -0.110 0.000 0.841 91 V CB 1.249 33.019 31.823 -0.089 0.000 0.991 91 V HN 0.718 nan 8.190 nan 0.000 0.437 92 N N 4.028 122.677 118.700 -0.084 0.000 2.602 92 N HA 0.138 4.878 4.740 0.001 0.000 0.238 92 N C 0.665 176.155 175.510 -0.034 0.000 1.084 92 N CA 0.108 53.121 53.050 -0.061 0.000 0.952 92 N CB 0.888 39.333 38.487 -0.069 0.000 1.244 92 N HN 0.798 nan 8.380 nan 0.000 0.512 93 N N 1.201 119.896 118.700 -0.008 0.000 2.510 93 N HA 0.078 4.818 4.740 0.001 0.000 0.186 93 N C 0.252 175.788 175.510 0.044 0.000 1.051 93 N CA -0.174 52.884 53.050 0.013 0.000 0.877 93 N CB 0.301 38.800 38.487 0.019 0.000 1.183 93 N HN 0.370 nan 8.380 nan 0.000 0.443 94 A N 0.300 123.163 122.820 0.071 0.000 2.565 94 A HA 0.397 4.718 4.320 0.001 0.000 0.237 94 A C 0.025 177.664 177.584 0.091 0.000 1.053 94 A CA 0.447 52.551 52.037 0.111 0.000 0.755 94 A CB -0.075 19.021 19.000 0.159 0.000 0.980 94 A HN 0.292 nan 8.150 nan 0.000 0.506 95 S N 0.729 116.502 115.700 0.122 0.000 2.563 95 S HA 0.592 5.062 4.470 0.001 0.000 0.279 95 S C -0.576 174.141 174.600 0.195 0.000 1.155 95 S CA 0.050 58.338 58.200 0.147 0.000 0.928 95 S CB 0.946 64.240 63.200 0.157 0.000 1.107 95 S HN 2.020 nan 8.310 nan 0.000 0.462 96 A N 3.472 126.413 122.820 0.203 0.000 2.327 96 A HA 0.828 5.149 4.320 0.001 0.000 0.283 96 A C -0.837 176.905 177.584 0.263 0.000 1.127 96 A CA -0.451 51.722 52.037 0.227 0.000 0.810 96 A CB 0.222 19.329 19.000 0.178 0.000 1.066 96 A HN 1.299 nan 8.150 nan 0.000 0.492 97 F N 3.649 123.627 119.950 0.047 0.000 2.831 97 F HA 0.595 5.122 4.527 -0.000 0.000 0.346 97 F C -1.497 174.357 175.800 0.090 0.000 1.224 97 F CA -0.540 57.411 58.000 -0.082 0.000 1.048 97 F CB 1.157 40.031 39.000 -0.210 0.000 1.339 97 F HN 0.751 nan 8.300 nan 0.000 0.514 98 Y N 4.104 124.198 120.300 -0.343 0.000 2.620 98 Y HA 0.660 5.211 4.550 0.001 0.000 0.331 98 Y C -3.269 172.074 175.900 -0.928 0.000 1.173 98 Y CA -2.988 54.812 58.100 -0.500 0.000 1.076 98 Y CB 0.425 38.741 38.460 -0.241 0.000 1.336 98 Y HN 0.253 nan 8.280 nan 0.000 0.459 99 P HA 0.237 nan 4.420 nan 0.000 0.271 99 P C -0.366 176.691 177.300 -0.405 0.000 1.218 99 P CA -0.068 62.313 63.100 -1.199 0.000 0.780 99 P CB 1.210 32.417 31.700 -0.822 0.000 0.901 100 T N -1.293 113.064 114.554 -0.328 0.000 3.305 100 T HA 0.354 4.705 4.350 0.001 0.000 0.348 100 T C -2.633 172.013 174.700 -0.089 0.000 1.394 100 T CA -2.113 59.917 62.100 -0.117 0.000 1.549 100 T CB 0.111 68.943 68.868 -0.060 0.000 0.962 100 T HN 0.180 nan 8.240 nan 0.000 0.609 101 P HA 0.211 nan 4.420 nan 0.000 0.268 101 P C 0.980 178.269 177.300 -0.017 0.000 1.205 101 P CA -0.501 62.575 63.100 -0.040 0.000 0.771 101 P CB 1.218 32.897 31.700 -0.034 0.000 0.858 102 L N 1.683 122.904 121.223 -0.003 0.000 2.141 102 L HA -0.036 4.304 4.340 0.001 0.000 0.209 102 L C 1.195 178.066 176.870 0.001 0.000 1.094 102 L CA 1.100 55.941 54.840 0.002 0.000 0.763 102 L CB -0.244 41.821 42.059 0.010 0.000 0.908 102 L HN 0.187 nan 8.230 nan 0.000 0.437 114 K N 2.320 122.677 120.400 -0.070 0.000 2.326 114 K HA 0.447 4.768 4.320 0.001 0.000 0.275 114 K C 0.785 177.373 176.600 -0.020 0.000 1.018 114 K CA 0.243 56.501 56.287 -0.049 0.000 0.962 114 K CB 0.928 33.383 32.500 -0.076 0.000 0.953 114 K HN 0.282 nan 8.250 nan 0.000 0.475 115 T N -1.435 113.118 114.554 -0.002 0.000 2.868 115 T HA 0.009 4.360 4.350 0.001 0.000 0.292 115 T C 1.262 175.974 174.700 0.020 0.000 1.028 115 T CA -0.871 61.232 62.100 0.006 0.000 1.059 115 T CB 1.296 70.169 68.868 0.008 0.000 0.991 115 T HN 0.306 nan 8.240 nan 0.000 0.531 116 V N 1.384 121.308 119.914 0.018 0.000 2.392 116 V HA -0.146 3.975 4.120 0.001 0.000 0.249 116 V C 2.466 178.578 176.094 0.030 0.000 1.059 116 V CA 2.276 64.591 62.300 0.025 0.000 1.051 116 V CB -0.996 30.835 31.823 0.015 0.000 0.658 116 V HN 0.994 nan 8.190 nan 0.000 0.455 117 E N -0.126 120.087 120.200 0.023 0.000 2.070 117 E HA -0.209 4.142 4.350 0.001 0.000 0.197 117 E C 2.264 178.885 176.600 0.035 0.000 1.004 117 E CA 2.269 58.683 56.400 0.023 0.000 0.805 117 E CB -0.596 29.114 29.700 0.017 0.000 0.744 117 E HN 0.630 nan 8.360 nan 0.000 0.451 118 T N 0.652 115.232 114.554 0.042 0.000 2.737 118 T HA -0.168 4.183 4.350 0.001 0.000 0.265 118 T C 1.767 176.529 174.700 0.103 0.000 1.038 118 T CA 1.324 63.460 62.100 0.061 0.000 1.144 118 T CB -0.224 68.674 68.868 0.049 0.000 0.866 118 T HN 0.205 nan 8.240 nan 0.000 0.434 119 Q N 0.285 120.159 119.800 0.124 0.000 2.096 119 Q HA -0.101 4.239 4.340 0.001 0.000 0.204 119 Q C 2.542 178.598 176.000 0.092 0.000 0.982 119 Q CA 1.305 57.220 55.803 0.187 0.000 0.850 119 Q CB -0.479 28.367 28.738 0.181 0.000 0.901 119 Q HN 0.346 nan 8.270 nan 0.000 0.422 120 V N 0.985 120.932 119.914 0.054 0.000 2.261 120 V HA -0.297 3.824 4.120 0.001 0.000 0.246 120 V C 2.316 178.426 176.094 0.027 0.000 1.047 120 V CA 1.837 64.152 62.300 0.026 0.000 1.015 120 V CB -1.102 30.731 31.823 0.017 0.000 0.642 120 V HN 0.428 nan 8.190 nan 0.000 0.446 121 A N -0.234 122.608 122.820 0.037 0.000 1.892 121 A HA -0.288 4.032 4.320 0.001 0.000 0.218 121 A C 2.175 179.784 177.584 0.042 0.000 1.188 121 A CA 2.249 54.306 52.037 0.034 0.000 0.631 121 A CB -0.522 18.500 19.000 0.036 0.000 0.822 121 A HN 0.661 nan 8.150 nan 0.000 0.447 122 E N -0.436 119.808 120.200 0.074 0.000 2.028 122 E HA -0.090 4.261 4.350 0.001 0.000 0.190 122 E C 2.056 178.689 176.600 0.054 0.000 0.984 122 E CA 1.176 57.632 56.400 0.093 0.000 0.800 122 E CB -0.270 29.552 29.700 0.204 0.000 0.758 122 E HN 0.607 nan 8.360 nan 0.000 0.448 123 L N 0.765 121.994 121.223 0.010 0.000 2.072 123 L HA -0.130 4.210 4.340 0.001 0.000 0.205 123 L C 2.337 179.202 176.870 -0.008 0.000 1.079 123 L CA 0.499 55.317 54.840 -0.036 0.000 0.752 123 L CB -0.193 41.792 42.059 -0.123 0.000 0.906 123 L HN 0.182 nan 8.230 nan 0.000 0.436 124 I N -0.178 120.387 120.570 -0.008 0.000 2.406 124 I HA -0.062 4.108 4.170 0.001 0.000 0.249 124 I C 2.634 178.748 176.117 -0.005 0.000 1.122 124 I CA 1.306 62.597 61.300 -0.015 0.000 1.431 124 I CB -1.944 36.046 38.000 -0.017 0.000 1.087 124 I HN 0.196 nan 8.210 nan 0.000 0.424 125 G N 1.643 110.446 108.800 0.006 0.000 2.480 125 G HA2 -0.313 3.648 3.960 0.001 0.000 0.216 125 G HA3 -0.313 3.648 3.960 0.001 0.000 0.216 125 G C 1.755 176.659 174.900 0.007 0.000 1.200 125 G CA 2.135 47.240 45.100 0.009 0.000 0.782 125 G HN 0.461 nan 8.290 nan 0.000 0.554 126 T N -1.053 113.509 114.554 0.014 0.000 2.777 126 T HA -0.073 4.277 4.350 0.001 0.000 0.266 126 T C 2.060 176.768 174.700 0.014 0.000 1.040 126 T CA 1.434 63.545 62.100 0.018 0.000 1.141 126 T CB -0.275 68.626 68.868 0.054 0.000 0.868 126 T HN 0.208 nan 8.240 nan 0.000 0.444 127 N N 1.207 119.912 118.700 0.009 0.000 2.446 127 N HA 0.283 5.023 4.740 0.001 0.000 0.179 127 N C 1.608 177.099 175.510 -0.032 0.000 1.054 127 N CA 1.056 54.094 53.050 -0.020 0.000 0.905 127 N CB 0.247 38.694 38.487 -0.067 0.000 0.973 127 N HN 0.667 nan 8.380 nan 0.000 0.448 128 A N -0.047 122.764 122.820 -0.015 0.000 1.786 128 A HA 0.205 4.525 4.320 0.001 0.000 0.208 128 A C 1.647 179.257 177.584 0.043 0.000 1.787 128 A CA -0.117 51.919 52.037 -0.003 0.000 1.125 128 A CB 0.069 19.052 19.000 -0.028 0.000 1.082 128 A HN -0.047 nan 8.150 nan 0.000 0.534 129 I N 1.312 121.905 120.570 0.040 0.000 2.202 129 I HA -0.125 4.045 4.170 0.001 0.000 0.242 129 I C 2.871 179.070 176.117 0.136 0.000 1.091 129 I CA 1.727 63.085 61.300 0.097 0.000 1.368 129 I CB -1.681 36.352 38.000 0.056 0.000 1.058 129 I HN 0.353 nan 8.210 nan 0.000 0.410 130 A N 1.574 124.427 122.820 0.054 0.000 1.877 130 A HA -0.096 4.224 4.320 0.001 0.000 0.216 130 A C 0.252 177.837 177.584 0.002 0.000 1.186 130 A CA 1.522 53.566 52.037 0.012 0.000 0.620 130 A CB -1.996 16.981 19.000 -0.038 0.000 0.822 130 A HN 0.272 nan 8.150 nan 0.000 0.443 131 P HA -0.192 nan 4.420 nan 0.000 0.216 131 P C 1.471 178.791 177.300 0.033 0.000 1.153 131 P CA 1.265 64.364 63.100 -0.002 0.000 0.858 131 P CB -0.164 31.537 31.700 0.001 0.000 0.789 132 F N 0.175 120.099 119.950 -0.043 0.000 2.102 132 F HA -0.165 4.363 4.527 0.002 0.000 0.298 132 F C 1.903 177.690 175.800 -0.023 0.000 1.105 132 F CA 1.543 59.524 58.000 -0.032 0.000 1.239 132 F CB -1.009 37.975 39.000 -0.026 0.000 0.991 132 F HN -0.253 nan 8.300 nan 0.000 0.474 133 L N -0.159 120.935 121.223 -0.214 0.000 2.093 133 L HA -0.199 4.142 4.340 0.001 0.000 0.208 133 L C 2.511 179.250 176.870 -0.219 0.000 1.085 133 L CA 1.007 55.667 54.840 -0.301 0.000 0.755 133 L CB -0.764 41.255 42.059 -0.067 0.000 0.904 133 L HN 0.239 nan 8.230 nan 0.000 0.435 134 L N -0.800 120.346 121.223 -0.128 0.000 2.083 134 L HA -0.194 4.147 4.340 0.001 0.000 0.209 134 L C 2.609 179.448 176.870 -0.052 0.000 1.083 134 L CA 1.393 56.189 54.840 -0.073 0.000 0.752 134 L CB -0.749 41.270 42.059 -0.068 0.000 0.899 134 L HN 0.248 nan 8.230 nan 0.000 0.433 135 T N -0.583 113.899 114.554 -0.119 0.000 2.777 135 T HA -0.178 4.172 4.350 0.001 0.000 0.266 135 T C 1.952 176.600 174.700 -0.087 0.000 1.040 135 T CA 1.272 63.313 62.100 -0.097 0.000 1.141 135 T CB -0.117 68.681 68.868 -0.117 0.000 0.868 135 T HN 0.200 nan 8.240 nan 0.000 0.444 136 M N 0.930 120.374 119.600 -0.261 0.000 2.065 136 M HA -0.126 4.354 4.480 0.001 0.000 0.259 136 M C 2.726 178.948 176.300 -0.129 0.000 1.071 136 M CA 1.518 56.660 55.300 -0.263 0.000 1.109 136 M CB -0.507 31.835 32.600 -0.430 0.000 1.313 136 M HN 0.172 nan 8.290 nan 0.000 0.408 137 S N 0.310 115.952 115.700 -0.097 0.000 2.356 137 S HA -0.167 4.304 4.470 0.001 0.000 0.223 137 S C 1.606 176.224 174.600 0.031 0.000 1.032 137 S CA 1.388 59.564 58.200 -0.040 0.000 1.005 137 S CB -0.583 62.604 63.200 -0.020 0.000 0.867 137 S HN 0.412 nan 8.310 nan 0.000 0.449 138 F N 2.465 122.385 119.950 -0.050 0.000 2.063 138 F HA -0.278 4.250 4.527 0.001 0.000 0.298 138 F C 2.342 178.129 175.800 -0.021 0.000 1.109 138 F CA 1.547 59.550 58.000 0.006 0.000 1.212 138 F CB -0.636 38.355 39.000 -0.016 0.000 0.973 138 F HN 0.193 nan 8.300 nan 0.000 0.480 139 A N -0.646 122.242 122.820 0.114 0.000 1.930 139 A HA -0.205 4.115 4.320 0.001 0.000 0.217 139 A C 2.034 179.495 177.584 -0.205 0.000 1.175 139 A CA 1.522 53.518 52.037 -0.068 0.000 0.627 139 A CB -0.912 18.033 19.000 -0.092 0.000 0.815 139 A HN 0.540 nan 8.150 nan 0.000 0.443 140 Q N -0.095 119.606 119.800 -0.164 0.000 2.124 140 Q HA -0.122 4.218 4.340 0.001 0.000 0.202 140 Q C 2.017 177.901 176.000 -0.194 0.000 0.977 140 Q CA 1.528 57.228 55.803 -0.171 0.000 0.850 140 Q CB -0.187 28.469 28.738 -0.136 0.000 0.901 140 Q HN 0.481 nan 8.270 nan 0.000 0.429 141 R N 0.159 120.527 120.500 -0.220 0.000 2.189 141 R HA 0.025 4.365 4.340 0.001 0.000 0.218 141 R C 0.597 176.736 176.300 -0.269 0.000 1.074 141 R CA 0.406 56.303 56.100 -0.339 0.000 0.991 141 R CB -0.207 29.826 30.300 -0.445 0.000 0.883 141 R HN 0.403 nan 8.270 nan 0.000 0.457 153 N N 0.891 119.623 118.700 0.055 0.000 2.804 153 N HA 0.429 5.169 4.740 0.001 0.000 0.251 153 N C -1.315 174.260 175.510 0.107 0.000 1.250 153 N CA -0.510 52.580 53.050 0.066 0.000 0.820 153 N CB -0.011 38.506 38.487 0.049 0.000 1.156 153 N HN 0.690 nan 8.380 nan 0.000 0.512 154 L N 1.305 122.605 121.223 0.130 0.000 2.326 154 L HA 0.608 4.949 4.340 0.001 0.000 0.278 154 L C 0.476 177.443 176.870 0.162 0.000 1.092 154 L CA -0.519 54.450 54.840 0.215 0.000 0.810 154 L CB 1.125 43.346 42.059 0.272 0.000 1.153 154 L HN 0.541 nan 8.230 nan 0.000 0.439 155 S N 2.938 118.710 115.700 0.120 0.000 2.567 155 S HA 0.711 5.181 4.470 0.001 0.000 0.270 155 S C -1.109 173.350 174.600 -0.236 0.000 1.152 155 S CA -0.903 57.273 58.200 -0.040 0.000 0.835 155 S CB 1.495 64.669 63.200 -0.044 0.000 1.115 155 S HN 0.431 nan 8.310 nan 0.000 0.459 156 I N 1.558 121.969 120.570 -0.265 0.000 2.474 156 I HA 0.630 4.801 4.170 0.001 0.000 0.294 156 I C -1.095 174.906 176.117 -0.193 0.000 1.005 156 I CA -1.146 59.957 61.300 -0.328 0.000 1.113 156 I CB 2.178 39.956 38.000 -0.370 0.000 1.289 156 I HN 0.524 nan 8.210 nan 0.000 0.436 157 V N 5.112 124.922 119.914 -0.174 0.000 2.483 157 V HA 0.391 4.512 4.120 0.001 0.000 0.297 157 V C -0.501 175.532 176.094 -0.102 0.000 1.027 157 V CA -0.793 61.438 62.300 -0.116 0.000 0.855 157 V CB 1.634 33.399 31.823 -0.097 0.000 0.995 157 V HN 0.619 nan 8.190 nan 0.000 0.424 158 N N 4.256 122.906 118.700 -0.082 0.000 2.421 158 N HA 0.435 5.175 4.740 0.001 0.000 0.285 158 N C -0.793 174.683 175.510 -0.057 0.000 1.027 158 N CA -0.583 52.425 53.050 -0.069 0.000 0.918 158 N CB 2.102 40.551 38.487 -0.064 0.000 1.152 158 N HN 0.423 nan 8.380 nan 0.000 0.485 159 L N 2.630 123.823 121.223 -0.050 0.000 2.325 159 L HA 0.243 4.583 4.340 0.001 0.000 0.284 159 L C 0.639 177.478 176.870 -0.052 0.000 1.089 159 L CA -0.026 54.787 54.840 -0.045 0.000 0.836 159 L CB -0.323 41.716 42.059 -0.034 0.000 1.184 159 L HN 0.554 nan 8.230 nan 0.000 0.444 160 C N 2.474 121.737 119.300 -0.061 0.000 2.123 160 C HA 0.541 5.002 4.460 0.001 0.000 0.304 160 C C 0.404 175.347 174.990 -0.078 0.000 2.981 160 C CA -0.504 58.466 59.018 -0.081 0.000 1.895 160 C CB 1.717 29.407 27.740 -0.084 0.000 2.561 160 C HN 0.764 nan 8.230 nan 0.000 0.336 161 D N -1.165 119.180 120.400 -0.091 0.000 2.764 161 D HA 0.372 5.013 4.640 0.001 0.000 0.227 161 D C 0.134 176.390 176.300 -0.073 0.000 1.347 161 D CA -0.128 53.830 54.000 -0.071 0.000 0.953 161 D CB 1.683 42.462 40.800 -0.035 0.000 1.476 161 D HN 0.539 nan 8.370 nan 0.000 0.585 162 A N 3.796 126.580 122.820 -0.060 0.000 2.125 162 A HA -0.092 4.228 4.320 0.001 0.000 0.219 162 A C 1.542 179.111 177.584 -0.025 0.000 1.156 162 A CA 0.933 52.944 52.037 -0.043 0.000 0.671 162 A CB -0.158 18.822 19.000 -0.033 0.000 0.794 162 A HN 0.554 nan 8.150 nan 0.000 0.459 163 M N -0.602 118.987 119.600 -0.019 0.000 2.453 163 M HA 0.140 4.620 4.480 0.001 0.000 0.239 163 M C 1.580 177.901 176.300 0.035 0.000 1.151 163 M CA 0.097 55.409 55.300 0.021 0.000 0.989 163 M CB -0.471 32.145 32.600 0.028 0.000 1.548 163 M HN 0.239 nan 8.290 nan 0.000 0.479 164 V N 1.234 121.134 119.914 -0.024 0.000 2.720 164 V HA -0.202 3.919 4.120 0.001 0.000 0.256 164 V C 1.128 177.269 176.094 0.079 0.000 1.082 164 V CA 1.938 64.195 62.300 -0.070 0.000 1.101 164 V CB -0.109 31.509 31.823 -0.341 0.000 0.693 164 V HN 0.353 nan 8.190 nan 0.000 0.479 165 D N -0.689 119.759 120.400 0.080 0.000 2.369 165 D HA 0.126 4.767 4.640 0.001 0.000 0.211 165 D C 0.678 177.047 176.300 0.115 0.000 1.077 165 D CA 0.253 54.336 54.000 0.139 0.000 0.842 165 D CB 0.449 41.309 40.800 0.102 0.000 0.947 165 D HN 0.539 nan 8.370 nan 0.000 0.509 166 Q N 1.058 120.922 119.800 0.107 0.000 3.048 166 Q HA 0.209 4.550 4.340 0.001 0.000 0.337 166 Q C -2.492 173.585 176.000 0.130 0.000 0.845 166 Q CA -1.288 54.581 55.803 0.109 0.000 0.942 166 Q CB 2.204 31.002 28.738 0.099 0.000 1.454 166 Q HN 0.055 nan 8.270 nan 0.000 0.392 167 P HA 0.074 nan 4.420 nan 0.000 0.274 167 P C -0.161 177.237 177.300 0.162 0.000 1.237 167 P CA -0.374 62.825 63.100 0.165 0.000 0.793 167 P CB 0.923 32.740 31.700 0.195 0.000 0.977 168 C N 2.244 121.616 119.300 0.120 0.000 2.657 168 C HA 0.146 4.607 4.460 0.001 0.000 0.420 168 C C 1.229 176.365 174.990 0.242 0.000 1.323 168 C CA -0.179 58.886 59.018 0.078 0.000 1.894 168 C CB -1.131 26.365 27.740 -0.406 0.000 2.681 168 C HN 0.598 nan 8.230 nan 0.000 0.613 169 M N 4.031 123.787 119.600 0.261 0.000 2.248 169 M HA 0.401 4.882 4.480 0.001 0.000 0.345 169 M C 0.946 177.454 176.300 0.347 0.000 1.243 169 M CA 1.228 56.681 55.300 0.255 0.000 1.090 169 M CB -0.247 32.464 32.600 0.185 0.000 1.683 169 M HN 1.176 nan 8.290 nan 0.000 0.450 170 A N 3.920 126.873 122.820 0.222 0.000 2.899 170 A HA -0.218 4.102 4.320 0.001 0.000 0.257 170 A C 0.195 177.797 177.584 0.030 0.000 1.335 170 A CA 1.359 53.462 52.037 0.109 0.000 0.924 170 A CB -2.770 16.248 19.000 0.030 0.000 1.105 170 A HN 0.795 nan 8.150 nan 0.000 0.765 171 F N 0.619 120.599 119.950 0.049 0.000 2.925 171 F HA 0.299 4.826 4.527 -0.000 0.000 0.302 171 F C 1.736 177.602 175.800 0.110 0.000 1.189 171 F CA 0.628 58.663 58.000 0.059 0.000 1.346 171 F CB 0.115 39.168 39.000 0.088 0.000 0.954 171 F HN 0.193 nan 8.300 nan 0.000 0.506 172 S N 0.280 116.075 115.700 0.159 0.000 2.359 172 S HA -0.205 4.266 4.470 0.001 0.000 0.223 172 S C 2.279 176.940 174.600 0.101 0.000 1.039 172 S CA 1.426 59.696 58.200 0.118 0.000 1.042 172 S CB -0.280 62.955 63.200 0.058 0.000 0.915 172 S HN 0.454 nan 8.310 nan 0.000 0.439 173 L N -0.306 120.953 121.223 0.061 0.000 2.017 173 L HA -0.148 4.193 4.340 0.001 0.000 0.208 173 L C 2.370 179.274 176.870 0.058 0.000 1.073 173 L CA 1.729 56.587 54.840 0.030 0.000 0.745 173 L CB -0.626 41.425 42.059 -0.013 0.000 0.894 173 L HN 0.366 nan 8.230 nan 0.000 0.432 174 Y N 1.244 121.548 120.300 0.007 0.000 2.114 174 Y HA -0.361 4.190 4.550 0.001 0.000 0.282 174 Y C 2.468 178.446 175.900 0.129 0.000 1.165 174 Y CA 2.298 60.449 58.100 0.086 0.000 1.148 174 Y CB -0.364 38.247 38.460 0.253 0.000 0.972 174 Y HN 0.230 nan 8.280 nan 0.000 0.504 175 N N -0.366 118.409 118.700 0.126 0.000 2.188 175 N HA -0.180 4.561 4.740 0.001 0.000 0.184 175 N C 1.786 177.334 175.510 0.063 0.000 1.018 175 N CA 1.767 54.860 53.050 0.071 0.000 0.858 175 N CB -0.269 38.363 38.487 0.242 0.000 0.989 175 N HN 0.460 nan 8.380 nan 0.000 0.426 176 M N -0.602 119.025 119.600 0.045 0.000 2.080 176 M HA -0.076 4.405 4.480 0.001 0.000 0.260 176 M C 2.183 178.474 176.300 -0.015 0.000 1.068 176 M CA 1.843 57.155 55.300 0.020 0.000 1.109 176 M CB -0.701 31.898 32.600 -0.002 0.000 1.342 176 M HN 0.326 nan 8.290 nan 0.000 0.405 177 G N 0.337 109.089 108.800 -0.080 0.000 2.446 177 G HA2 -0.212 3.748 3.960 0.001 0.000 0.217 177 G HA3 -0.212 3.748 3.960 0.001 0.000 0.217 177 G C 1.649 176.456 174.900 -0.155 0.000 1.168 177 G CA 0.849 45.881 45.100 -0.113 0.000 0.771 177 G HN 0.234 nan 8.290 nan 0.000 0.551 178 K N 0.182 120.413 120.400 -0.281 0.000 2.097 178 K HA -0.033 4.288 4.320 0.001 0.000 0.205 178 K C 2.094 178.586 176.600 -0.179 0.000 1.050 178 K CA 0.741 56.862 56.287 -0.278 0.000 0.938 178 K CB -0.703 31.538 32.500 -0.432 0.000 0.718 178 K HN 0.429 nan 8.250 nan 0.000 0.442 179 H N 0.485 119.480 119.070 -0.125 0.000 2.319 179 H HA -0.085 4.472 4.556 0.002 0.000 0.299 179 H C 1.900 177.188 175.328 -0.066 0.000 1.092 179 H CA 1.721 57.724 56.048 -0.075 0.000 1.302 179 H CB 0.087 29.817 29.762 -0.054 0.000 1.373 179 H HN 0.205 nan 8.280 nan 0.000 0.497 180 A N 0.902 123.748 122.820 0.044 0.000 1.933 180 A HA -0.143 4.177 4.320 0.001 0.000 0.218 180 A C 2.485 180.057 177.584 -0.020 0.000 1.175 180 A CA 1.203 53.239 52.037 -0.003 0.000 0.628 180 A CB -0.672 18.310 19.000 -0.029 0.000 0.814 180 A HN 0.284 nan 8.150 nan 0.000 0.444 181 L N -0.173 121.025 121.223 -0.041 0.000 2.093 181 L HA -0.083 4.258 4.340 0.001 0.000 0.208 181 L C 2.391 179.235 176.870 -0.043 0.000 1.085 181 L CA 1.574 56.388 54.840 -0.044 0.000 0.755 181 L CB -0.450 41.567 42.059 -0.070 0.000 0.904 181 L HN 0.168 nan 8.230 nan 0.000 0.435 182 V N -0.160 119.719 119.914 -0.058 0.000 2.295 182 V HA -0.238 3.882 4.120 0.001 0.000 0.246 182 V C 2.609 178.693 176.094 -0.018 0.000 1.049 182 V CA 1.866 64.136 62.300 -0.050 0.000 1.024 182 V CB -1.669 30.109 31.823 -0.075 0.000 0.648 182 V HN 0.599 nan 8.190 nan 0.000 0.447 183 G N -0.113 108.685 108.800 -0.003 0.000 2.446 183 G HA2 -0.283 3.678 3.960 0.001 0.000 0.217 183 G HA3 -0.283 3.678 3.960 0.001 0.000 0.217 183 G C 1.603 176.506 174.900 0.006 0.000 1.168 183 G CA 1.274 46.377 45.100 0.004 0.000 0.771 183 G HN 0.451 nan 8.290 nan 0.000 0.551 184 L N 0.998 122.226 121.223 0.008 0.000 2.017 184 L HA -0.035 4.306 4.340 0.001 0.000 0.208 184 L C 2.922 179.806 176.870 0.023 0.000 1.073 184 L CA 2.757 57.619 54.840 0.036 0.000 0.745 184 L CB -1.073 41.020 42.059 0.057 0.000 0.894 184 L HN 0.207 nan 8.230 nan 0.000 0.432 185 T N -0.490 114.063 114.554 -0.002 0.000 2.665 185 T HA -0.277 4.073 4.350 0.001 0.000 0.268 185 T C 1.818 176.513 174.700 -0.008 0.000 1.035 185 T CA 2.123 64.213 62.100 -0.015 0.000 1.151 185 T CB -0.309 68.542 68.868 -0.029 0.000 0.862 185 T HN 0.517 nan 8.240 nan 0.000 0.438 186 Q N 0.470 120.269 119.800 -0.003 0.000 2.046 186 Q HA -0.034 4.306 4.340 0.001 0.000 0.200 186 Q C 2.845 178.851 176.000 0.010 0.000 0.975 186 Q CA 1.420 57.224 55.803 0.000 0.000 0.836 186 Q CB -0.214 28.525 28.738 0.002 0.000 0.896 186 Q HN 0.374 nan 8.270 nan 0.000 0.428 187 S N 0.685 116.397 115.700 0.020 0.000 2.368 187 S HA -0.160 4.311 4.470 0.001 0.000 0.225 187 S C 2.032 176.659 174.600 0.045 0.000 1.030 187 S CA 1.120 59.341 58.200 0.034 0.000 0.999 187 S CB -0.265 62.961 63.200 0.043 0.000 0.844 187 S HN 0.494 nan 8.310 nan 0.000 0.459 188 A N 1.334 124.181 122.820 0.046 0.000 1.929 188 A HA 0.240 4.560 4.320 0.001 0.000 0.216 188 A C 2.322 179.926 177.584 0.032 0.000 1.176 188 A CA 1.489 53.552 52.037 0.044 0.000 0.628 188 A CB -0.989 18.028 19.000 0.029 0.000 0.816 188 A HN 0.491 nan 8.150 nan 0.000 0.444 189 A N -0.123 122.704 122.820 0.013 0.000 1.883 189 A HA -0.113 4.207 4.320 0.001 0.000 0.217 189 A C 2.161 179.752 177.584 0.013 0.000 1.186 189 A CA 1.834 53.872 52.037 0.003 0.000 0.624 189 A CB -0.727 18.263 19.000 -0.017 0.000 0.822 189 A HN 0.697 nan 8.150 nan 0.000 0.444 190 L N -0.268 120.964 121.223 0.016 0.000 1.994 190 L HA -0.170 4.171 4.340 0.001 0.000 0.208 190 L C 2.368 179.264 176.870 0.043 0.000 1.071 190 L CA 2.763 57.614 54.840 0.019 0.000 0.745 190 L CB -0.538 41.532 42.059 0.018 0.000 0.892 190 L HN 0.591 nan 8.230 nan 0.000 0.431 191 E N -0.870 119.369 120.200 0.066 0.000 2.106 191 E HA -0.162 4.188 4.350 0.001 0.000 0.192 191 E C 2.031 178.739 176.600 0.180 0.000 0.984 191 E CA 1.092 57.555 56.400 0.105 0.000 0.806 191 E CB -0.063 29.698 29.700 0.101 0.000 0.750 191 E HN 0.576 nan 8.360 nan 0.000 0.458 192 L N -0.217 121.106 121.223 0.166 0.000 2.567 192 L HA 0.206 4.547 4.340 0.001 0.000 0.225 192 L C 2.314 179.325 176.870 0.235 0.000 1.119 192 L CA 0.231 55.227 54.840 0.260 0.000 0.871 192 L CB -0.043 42.102 42.059 0.143 0.000 1.036 192 L HN 0.136 nan 8.230 nan 0.000 0.459 193 A N 1.722 124.611 122.820 0.115 0.000 1.903 193 A HA -0.153 4.167 4.320 0.001 0.000 0.219 193 A C -0.123 177.480 177.584 0.032 0.000 1.191 193 A CA 1.813 53.881 52.037 0.051 0.000 0.638 193 A CB -1.751 17.248 19.000 -0.001 0.000 0.823 193 A HN 0.310 nan 8.150 nan 0.000 0.451 194 P HA -0.062 nan 4.420 nan 0.000 0.230 194 P C 0.219 177.380 177.300 -0.232 0.000 1.158 194 P CA 0.815 63.824 63.100 -0.151 0.000 0.769 194 P CB -0.232 31.320 31.700 -0.246 0.000 0.807 195 Y N -0.915 119.397 120.300 0.020 0.000 2.466 195 Y HA 0.362 4.913 4.550 0.001 0.000 0.272 195 Y C 1.939 177.859 175.900 0.034 0.000 1.169 195 Y CA 0.408 58.524 58.100 0.026 0.000 1.285 195 Y CB -0.533 37.947 38.460 0.034 0.000 1.078 195 Y HN 0.015 nan 8.280 nan 0.000 0.523 196 G N 1.072 109.954 108.800 0.137 0.000 2.155 196 G HA2 -0.317 3.644 3.960 0.001 0.000 0.257 196 G HA3 -0.317 3.644 3.960 0.001 0.000 0.257 196 G C 0.043 175.016 174.900 0.120 0.000 0.983 196 G CA 0.166 45.327 45.100 0.101 0.000 0.676 196 G HN 0.366 nan 8.290 nan 0.000 0.528 197 I N 0.928 121.593 120.570 0.159 0.000 2.315 197 I HA 0.375 4.545 4.170 0.001 0.000 0.291 197 I C 0.966 177.130 176.117 0.078 0.000 1.006 197 I CA -0.654 60.739 61.300 0.156 0.000 1.265 197 I CB 0.875 39.010 38.000 0.225 0.000 1.387 197 I HN 0.019 nan 8.210 nan 0.000 0.475 198 R N 4.859 125.380 120.500 0.034 0.000 2.457 198 R HA 0.709 5.049 4.340 0.001 0.000 0.284 198 R C -1.086 175.189 176.300 -0.042 0.000 1.024 198 R CA -0.731 55.360 56.100 -0.014 0.000 1.025 198 R CB 1.962 32.241 30.300 -0.034 0.000 1.063 198 R HN 0.352 nan 8.270 nan 0.000 0.493 199 V N 3.173 123.058 119.914 -0.049 0.000 2.525 199 V HA 0.392 4.513 4.120 0.001 0.000 0.299 199 V C -0.537 175.522 176.094 -0.058 0.000 1.034 199 V CA -0.896 61.364 62.300 -0.067 0.000 0.863 199 V CB 1.587 33.378 31.823 -0.053 0.000 0.999 199 V HN 0.801 nan 8.190 nan 0.000 0.423 200 N N 1.969 120.629 118.700 -0.065 0.000 2.831 200 N HA 0.772 5.513 4.740 0.001 0.000 0.276 200 N C -0.377 175.105 175.510 -0.048 0.000 1.416 200 N CA -0.363 52.659 53.050 -0.047 0.000 0.799 200 N CB 2.813 41.276 38.487 -0.040 0.000 1.554 200 N HN 0.820 nan 8.380 nan 0.000 0.541 201 G N -0.571 108.210 108.800 -0.032 0.000 2.574 201 G HA2 0.611 4.572 3.960 0.001 0.000 0.299 201 G HA3 0.611 4.572 3.960 0.001 0.000 0.299 201 G C -1.454 173.434 174.900 -0.020 0.000 1.298 201 G CA -0.315 44.764 45.100 -0.035 0.000 0.952 201 G HN 0.248 nan 8.290 nan 0.000 0.477 202 V N 0.283 120.182 119.914 -0.026 0.000 2.540 202 V HA 0.719 4.840 4.120 0.001 0.000 0.302 202 V C 0.049 176.122 176.094 -0.035 0.000 1.035 202 V CA -0.704 61.585 62.300 -0.018 0.000 0.873 202 V CB 1.645 33.460 31.823 -0.013 0.000 0.992 202 V HN 1.188 nan 8.190 nan 0.000 0.428 203 A N 7.134 129.933 122.820 -0.035 0.000 2.399 203 A HA 0.832 5.152 4.320 0.001 0.000 0.327 203 A C -2.783 174.771 177.584 -0.050 0.000 1.367 203 A CA -1.635 50.373 52.037 -0.049 0.000 0.842 203 A CB 0.633 19.604 19.000 -0.049 0.000 1.142 203 A HN 0.589 nan 8.150 nan 0.000 0.495 204 P HA 0.286 nan 4.420 nan 0.000 0.272 204 P C 0.980 178.229 177.300 -0.084 0.000 1.230 204 P CA 0.224 63.281 63.100 -0.072 0.000 0.788 204 P CB 1.296 32.940 31.700 -0.093 0.000 0.949 205 G N 0.385 109.138 108.800 -0.079 0.000 2.680 205 G HA2 0.154 4.114 3.960 0.001 0.000 0.224 205 G HA3 0.154 4.114 3.960 0.001 0.000 0.224 205 G C -0.472 174.334 174.900 -0.156 0.000 1.454 205 G CA 0.199 45.247 45.100 -0.087 0.000 0.900 205 G HN 0.452 nan 8.290 nan 0.000 0.570 206 V N 0.991 120.833 119.914 -0.121 0.000 2.378 206 V HA 0.617 4.737 4.120 0.001 0.000 0.288 206 V C 0.024 176.052 176.094 -0.110 0.000 1.016 206 V CA -0.225 61.977 62.300 -0.164 0.000 0.840 206 V CB 1.212 32.968 31.823 -0.112 0.000 0.994 206 V HN 0.517 nan 8.190 nan 0.000 0.431 207 S N 4.737 120.356 115.700 -0.134 0.000 3.565 207 S HA 0.603 5.073 4.470 0.001 0.000 0.242 207 S C -0.187 174.355 174.600 -0.096 0.000 1.023 207 S CA -0.680 57.463 58.200 -0.094 0.000 1.300 207 S CB 0.610 63.756 63.200 -0.089 0.000 1.198 207 S HN 0.506 nan 8.310 nan 0.000 0.697 208 L N 2.540 123.715 121.223 -0.080 0.000 2.584 208 L HA 0.152 4.493 4.340 0.001 0.000 0.272 208 L C -0.440 176.378 176.870 -0.087 0.000 1.195 208 L CA -0.043 54.759 54.840 -0.064 0.000 0.920 208 L CB -0.225 41.806 42.059 -0.046 0.000 1.173 208 L HN 0.469 nan 8.230 nan 0.000 0.489 209 L N 5.873 127.054 121.223 -0.070 0.000 2.436 209 L HA 0.280 4.620 4.340 0.001 0.000 0.265 209 L C -1.800 175.043 176.870 -0.045 0.000 1.168 209 L CA -1.823 52.966 54.840 -0.084 0.000 0.815 209 L CB 0.115 42.144 42.059 -0.051 0.000 1.109 209 L HN 0.396 nan 8.230 nan 0.000 0.462 210 P HA -0.061 nan 4.420 nan 0.000 0.262 210 P C 0.847 178.173 177.300 0.044 0.000 1.182 210 P CA -0.036 63.089 63.100 0.042 0.000 0.761 210 P CB 0.539 32.313 31.700 0.124 0.000 0.795 211 V N 3.541 123.481 119.914 0.044 0.000 2.324 211 V HA -0.319 3.801 4.120 0.001 0.000 0.250 211 V C 2.190 178.309 176.094 0.042 0.000 1.060 211 V CA 2.686 65.008 62.300 0.036 0.000 1.042 211 V CB -1.371 30.472 31.823 0.033 0.000 0.650 211 V HN 0.704 nan 8.190 nan 0.000 0.450 212 A N -1.309 121.544 122.820 0.055 0.000 2.119 212 A HA 0.076 4.396 4.320 0.001 0.000 0.216 212 A C 1.425 179.045 177.584 0.061 0.000 1.152 212 A CA 0.327 52.396 52.037 0.053 0.000 0.708 212 A CB -0.323 18.710 19.000 0.056 0.000 0.805 212 A HN 0.516 nan 8.150 nan 0.000 0.460 213 M N 1.065 120.708 119.600 0.072 0.000 2.248 213 M HA 0.311 4.792 4.480 0.001 0.000 0.345 213 M C 0.760 177.103 176.300 0.071 0.000 1.243 213 M CA 0.038 55.388 55.300 0.083 0.000 1.090 213 M CB 0.440 33.093 32.600 0.089 0.000 1.683 213 M HN 0.308 nan 8.290 nan 0.000 0.450 214 G N 2.800 111.645 108.800 0.075 0.000 2.636 214 G HA2 0.031 3.991 3.960 0.001 0.000 0.246 214 G HA3 0.031 3.991 3.960 0.001 0.000 0.246 214 G C 0.348 175.288 174.900 0.067 0.000 1.216 214 G CA -0.408 44.730 45.100 0.062 0.000 0.854 214 G HN 0.955 nan 8.290 nan 0.000 0.572 215 E N -0.293 119.937 120.200 0.051 0.000 2.204 215 E HA -0.115 4.236 4.350 0.001 0.000 0.194 215 E C 2.035 178.668 176.600 0.055 0.000 0.989 215 E CA 0.781 57.211 56.400 0.049 0.000 0.824 215 E CB 0.131 29.852 29.700 0.035 0.000 0.756 215 E HN 0.754 nan 8.360 nan 0.000 0.477 216 E N 0.407 120.637 120.200 0.051 0.000 2.072 216 E HA -0.185 4.165 4.350 0.001 0.000 0.191 216 E C 1.767 178.404 176.600 0.062 0.000 0.985 216 E CA 1.003 57.429 56.400 0.044 0.000 0.801 216 E CB 0.177 29.896 29.700 0.031 0.000 0.750 216 E HN 0.292 nan 8.360 nan 0.000 0.452 217 E N 0.500 120.758 120.200 0.096 0.000 2.077 217 E HA -0.185 4.166 4.350 0.001 0.000 0.193 217 E C 2.060 178.812 176.600 0.253 0.000 0.989 217 E CA 0.906 57.405 56.400 0.164 0.000 0.800 217 E CB -0.018 29.816 29.700 0.223 0.000 0.746 217 E HN 0.125 nan 8.360 nan 0.000 0.452 218 K N 0.740 121.256 120.400 0.193 0.000 2.063 218 K HA -0.162 4.159 4.320 0.001 0.000 0.208 218 K C 1.731 178.431 176.600 0.167 0.000 1.048 218 K CA 1.445 57.843 56.287 0.185 0.000 0.928 218 K CB -0.021 32.540 32.500 0.101 0.000 0.713 218 K HN 0.067 nan 8.250 nan 0.000 0.442 219 D N 0.536 120.998 120.400 0.105 0.000 2.183 219 D HA -0.124 4.516 4.640 0.001 0.000 0.203 219 D C 1.730 178.059 176.300 0.047 0.000 0.969 219 D CA 0.904 54.944 54.000 0.067 0.000 0.842 219 D CB 0.038 40.861 40.800 0.038 0.000 0.957 219 D HN 0.162 nan 8.370 nan 0.000 0.484 220 K N -0.095 120.320 120.400 0.026 0.000 2.009 220 K HA -0.188 4.133 4.320 0.001 0.000 0.210 220 K C 2.134 178.665 176.600 -0.114 0.000 1.049 220 K CA 1.384 57.620 56.287 -0.085 0.000 0.929 220 K CB -0.248 32.156 32.500 -0.161 0.000 0.714 220 K HN 0.119 nan 8.250 nan 0.000 0.440 221 W N 0.996 122.292 121.300 -0.008 0.000 2.358 221 W HA -0.085 4.574 4.660 -0.001 0.000 0.303 221 W C 2.435 178.942 176.519 -0.019 0.000 1.208 221 W CA 1.169 58.505 57.345 -0.016 0.000 1.274 221 W CB -0.109 29.340 29.460 -0.018 0.000 1.138 221 W HN 0.112 nan 8.180 nan 0.000 0.515 222 R N 0.098 120.723 120.500 0.208 0.000 2.105 222 R HA -0.135 4.206 4.340 0.001 0.000 0.239 222 R C 2.041 178.379 176.300 0.063 0.000 1.135 222 R CA 1.397 57.565 56.100 0.113 0.000 0.967 222 R CB -0.517 29.829 30.300 0.078 0.000 0.861 222 R HN 0.213 nan 8.270 nan 0.000 0.442 223 R N 0.601 121.121 120.500 0.032 0.000 2.285 223 R HA -0.068 4.272 4.340 0.001 0.000 0.213 223 R C 1.733 178.021 176.300 -0.019 0.000 1.068 223 R CA 0.919 57.017 56.100 -0.004 0.000 1.004 223 R CB 0.061 30.345 30.300 -0.027 0.000 0.873 223 R HN 0.210 nan 8.270 nan 0.000 0.467 224 K N 0.123 120.517 120.400 -0.010 0.000 2.305 224 K HA 0.056 4.377 4.320 0.001 0.000 0.199 224 K C 0.280 176.888 176.600 0.012 0.000 1.047 224 K CA 0.334 56.609 56.287 -0.021 0.000 0.976 224 K CB 0.486 32.970 32.500 -0.027 0.000 0.765 224 K HN -0.078 nan 8.250 nan 0.000 0.474 225 V N 3.589 123.526 119.914 0.038 0.000 2.415 225 V HA 0.023 4.144 4.120 0.001 0.000 0.267 225 V C -1.683 174.416 176.094 0.008 0.000 1.042 225 V CA -1.100 61.219 62.300 0.032 0.000 1.000 225 V CB 0.842 32.690 31.823 0.041 0.000 1.015 225 V HN 0.032 nan 8.190 nan 0.000 0.478 226 P HA -0.134 nan 4.420 nan 0.000 0.215 226 P C 0.587 177.884 177.300 -0.005 0.000 1.157 226 P CA 0.779 63.873 63.100 -0.010 0.000 0.874 226 P CB 0.180 31.872 31.700 -0.012 0.000 0.790 227 L N -0.520 120.701 121.223 -0.003 0.000 2.375 227 L HA 0.465 4.806 4.340 0.001 0.000 0.276 227 L C 1.094 177.963 176.870 -0.001 0.000 1.162 227 L CA 0.508 55.346 54.840 -0.004 0.000 0.991 227 L CB -1.008 41.047 42.059 -0.006 0.000 1.315 227 L HN 0.315 nan 8.230 nan 0.000 0.431 228 G N 2.959 111.759 108.800 -0.001 0.000 2.194 228 G HA2 -0.309 3.651 3.960 0.001 0.000 0.236 228 G HA3 -0.309 3.651 3.960 0.001 0.000 0.236 228 G C 0.664 175.567 174.900 0.004 0.000 0.987 228 G CA -0.041 45.059 45.100 0.000 0.000 0.635 228 G HN 0.570 nan 8.290 nan 0.000 0.520 229 R N -0.690 119.814 120.500 0.006 0.000 3.322 229 R HA -0.196 4.144 4.340 0.001 0.000 0.253 229 R C 0.712 177.023 176.300 0.019 0.000 0.987 229 R CA 2.039 58.146 56.100 0.012 0.000 0.666 229 R CB -1.545 28.758 30.300 0.005 0.000 1.072 229 R HN 1.244 nan 8.270 nan 0.000 0.447 230 R N -1.273 119.240 120.500 0.021 0.000 2.716 230 R HA 0.384 4.724 4.340 0.001 0.000 0.271 230 R C -0.866 175.447 176.300 0.020 0.000 1.028 230 R CA -1.257 54.856 56.100 0.023 0.000 0.883 230 R CB 0.993 31.300 30.300 0.012 0.000 1.250 230 R HN 0.056 nan 8.270 nan 0.000 0.465 231 E N 1.645 121.854 120.200 0.015 0.000 2.349 231 E HA 0.385 4.736 4.350 0.001 0.000 0.262 231 E C -0.472 176.120 176.600 -0.012 0.000 1.088 231 E CA -0.467 55.932 56.400 -0.002 0.000 0.899 231 E CB 1.120 30.811 29.700 -0.014 0.000 1.044 231 E HN 0.663 nan 8.360 nan 0.000 0.420 232 A N 2.046 124.851 122.820 -0.025 0.000 2.462 232 A HA 0.236 4.557 4.320 0.001 0.000 0.243 232 A C 0.548 178.117 177.584 -0.025 0.000 1.076 232 A CA 0.108 52.130 52.037 -0.025 0.000 0.773 232 A CB -0.154 18.826 19.000 -0.033 0.000 1.010 232 A HN 0.731 nan 8.150 nan 0.000 0.493 233 S N 1.791 117.479 115.700 -0.019 0.000 2.579 233 S HA 0.369 4.839 4.470 0.001 0.000 0.275 233 S C 1.306 175.894 174.600 -0.020 0.000 1.345 233 S CA -0.130 58.060 58.200 -0.017 0.000 1.031 233 S CB 1.016 64.209 63.200 -0.011 0.000 0.892 233 S HN 1.673 nan 8.310 nan 0.000 0.529 234 A N 1.716 124.524 122.820 -0.020 0.000 1.978 234 A HA -0.109 4.211 4.320 0.001 0.000 0.220 234 A C 1.970 179.546 177.584 -0.014 0.000 1.170 234 A CA 1.870 53.895 52.037 -0.020 0.000 0.636 234 A CB -1.026 17.964 19.000 -0.017 0.000 0.810 234 A HN 0.911 nan 8.150 nan 0.000 0.448 235 E N -0.205 119.989 120.200 -0.009 0.000 2.106 235 E HA -0.163 4.187 4.350 0.001 0.000 0.192 235 E C 2.152 178.750 176.600 -0.004 0.000 0.984 235 E CA 1.391 57.789 56.400 -0.003 0.000 0.806 235 E CB -0.261 29.439 29.700 -0.000 0.000 0.750 235 E HN 0.769 nan 8.360 nan 0.000 0.458 236 Q N -0.245 119.550 119.800 -0.009 0.000 2.119 236 Q HA -0.097 4.243 4.340 0.001 0.000 0.201 236 Q C 1.843 177.836 176.000 -0.011 0.000 0.972 236 Q CA 0.759 56.556 55.803 -0.011 0.000 0.847 236 Q CB 0.046 28.775 28.738 -0.015 0.000 0.903 236 Q HN 0.272 nan 8.270 nan 0.000 0.433 237 I N 0.542 121.103 120.570 -0.016 0.000 2.202 237 I HA -0.206 3.965 4.170 0.001 0.000 0.242 237 I C 2.328 178.440 176.117 -0.008 0.000 1.091 237 I CA 1.279 62.569 61.300 -0.017 0.000 1.368 237 I CB -1.598 36.385 38.000 -0.028 0.000 1.058 237 I HN 0.117 nan 8.210 nan 0.000 0.410 238 A N 0.712 123.528 122.820 -0.006 0.000 1.908 238 A HA -0.231 4.089 4.320 0.001 0.000 0.218 238 A C 2.013 179.604 177.584 0.013 0.000 1.181 238 A CA 1.933 53.969 52.037 -0.001 0.000 0.627 238 A CB -0.687 18.312 19.000 -0.001 0.000 0.818 238 A HN 0.346 nan 8.150 nan 0.000 0.445 239 D N 0.066 120.477 120.400 0.018 0.000 2.149 239 D HA -0.154 4.486 4.640 0.001 0.000 0.194 239 D C 2.159 178.499 176.300 0.066 0.000 1.001 239 D CA 1.686 55.708 54.000 0.035 0.000 0.849 239 D CB -0.340 40.471 40.800 0.017 0.000 0.939 239 D HN 0.459 nan 8.370 nan 0.000 0.449 240 A N 0.242 123.093 122.820 0.053 0.000 1.968 240 A HA -0.075 4.246 4.320 0.001 0.000 0.217 240 A C 2.534 180.188 177.584 0.117 0.000 1.169 240 A CA 0.856 52.949 52.037 0.093 0.000 0.638 240 A CB -0.472 18.557 19.000 0.047 0.000 0.812 240 A HN 0.145 nan 8.150 nan 0.000 0.446 241 V N 0.610 120.554 119.914 0.048 0.000 2.295 241 V HA -0.238 3.882 4.120 0.001 0.000 0.246 241 V C 2.424 178.518 176.094 0.001 0.000 1.049 241 V CA 1.702 64.005 62.300 0.006 0.000 1.024 241 V CB -0.656 31.149 31.823 -0.029 0.000 0.648 241 V HN 0.496 nan 8.190 nan 0.000 0.447 242 I N -0.311 120.275 120.570 0.027 0.000 2.208 242 I HA -0.245 3.926 4.170 0.001 0.000 0.245 242 I C 2.364 178.528 176.117 0.078 0.000 1.097 242 I CA 1.853 63.176 61.300 0.037 0.000 1.363 242 I CB -1.226 36.811 38.000 0.061 0.000 1.051 242 I HN 0.387 nan 8.210 nan 0.000 0.413 243 F N 1.789 121.737 119.950 -0.002 0.000 2.095 243 F HA -0.208 4.319 4.527 0.000 0.000 0.298 243 F C 2.355 178.159 175.800 0.007 0.000 1.104 243 F CA 1.663 59.667 58.000 0.006 0.000 1.232 243 F CB -0.532 38.470 39.000 0.003 0.000 0.987 243 F HN -0.069 nan 8.300 nan 0.000 0.475 244 L N 0.124 121.245 121.223 -0.169 0.000 2.201 244 L HA -0.146 4.195 4.340 0.001 0.000 0.212 244 L C 2.444 179.185 176.870 -0.215 0.000 1.105 244 L CA 1.173 55.858 54.840 -0.258 0.000 0.775 244 L CB -0.728 41.288 42.059 -0.072 0.000 0.913 244 L HN 0.311 nan 8.230 nan 0.000 0.440 245 V N -3.759 116.070 119.914 -0.141 0.000 3.129 245 V HA 0.041 4.162 4.120 0.001 0.000 0.259 245 V C 1.489 177.560 176.094 -0.038 0.000 1.116 245 V CA 0.381 62.630 62.300 -0.085 0.000 1.127 245 V CB -0.471 31.289 31.823 -0.106 0.000 0.742 245 V HN 0.398 nan 8.190 nan 0.000 0.474 246 S N 0.857 116.504 115.700 -0.088 0.000 2.608 246 S HA 0.479 4.949 4.470 0.001 0.000 0.261 246 S C 1.468 176.019 174.600 -0.082 0.000 1.314 246 S CA 0.214 58.386 58.200 -0.046 0.000 0.992 246 S CB 0.896 64.075 63.200 -0.034 0.000 0.935 246 S HN 0.690 nan 8.310 nan 0.000 0.564 247 G N 0.324 109.106 108.800 -0.031 0.000 2.535 247 G HA2 -0.055 3.905 3.960 0.001 0.000 0.218 247 G HA3 -0.055 3.905 3.960 0.001 0.000 0.218 247 G C 1.083 175.963 174.900 -0.034 0.000 1.122 247 G CA 0.465 45.550 45.100 -0.025 0.000 0.769 247 G HN 0.708 nan 8.290 nan 0.000 0.549 248 S N 0.035 115.701 115.700 -0.056 0.000 2.603 248 S HA 0.332 4.803 4.470 0.001 0.000 0.220 248 S C 1.654 176.167 174.600 -0.145 0.000 0.967 248 S CA 0.479 58.674 58.200 -0.009 0.000 0.920 248 S CB 0.293 63.592 63.200 0.166 0.000 0.773 248 S HN 0.533 nan 8.310 nan 0.000 0.529 249 A N 0.304 122.938 122.820 -0.310 0.000 2.610 249 A HA 0.303 4.623 4.320 0.001 0.000 0.291 249 A C 1.410 178.919 177.584 -0.124 0.000 1.116 249 A CA -0.366 51.455 52.037 -0.360 0.000 0.963 249 A CB 0.153 18.723 19.000 -0.717 0.000 1.220 249 A HN 0.165 nan 8.150 nan 0.000 0.530 250 Q N -1.238 118.541 119.800 -0.034 0.000 2.364 250 Q HA -0.141 4.200 4.340 0.001 0.000 0.209 250 Q C 0.648 176.709 176.000 0.101 0.000 0.977 250 Q CA 1.299 57.118 55.803 0.027 0.000 0.885 250 Q CB -0.144 28.623 28.738 0.049 0.000 0.941 250 Q HN 0.842 nan 8.270 nan 0.000 0.464 251 Y N -0.135 120.150 120.300 -0.024 0.000 2.467 251 Y HA 0.257 4.808 4.550 0.001 0.000 0.250 251 Y C 0.299 176.197 175.900 -0.003 0.000 1.155 251 Y CA -0.420 57.677 58.100 -0.005 0.000 1.249 251 Y CB 0.627 39.091 38.460 0.007 0.000 1.146 251 Y HN -0.115 nan 8.280 nan 0.000 0.524 252 I N 1.094 121.670 120.570 0.010 0.000 2.301 252 I HA 0.229 4.399 4.170 0.001 0.000 0.292 252 I C 0.138 176.212 176.117 -0.070 0.000 1.046 252 I CA 0.011 61.298 61.300 -0.022 0.000 1.282 252 I CB 0.948 38.951 38.000 0.004 0.000 1.409 252 I HN -0.060 nan 8.210 nan 0.000 0.484 253 T N 3.591 118.091 114.554 -0.090 0.000 2.923 253 T HA 0.548 4.899 4.350 0.001 0.000 0.311 253 T C 0.448 175.114 174.700 -0.056 0.000 1.183 253 T CA 0.297 62.352 62.100 -0.074 0.000 1.020 253 T CB 1.551 70.367 68.868 -0.086 0.000 1.165 253 T HN 0.921 nan 8.240 nan 0.000 0.482 254 G N 2.143 110.920 108.800 -0.039 0.000 2.153 254 G HA2 -0.193 3.768 3.960 0.001 0.000 0.252 254 G HA3 -0.193 3.768 3.960 0.001 0.000 0.252 254 G C 0.169 175.059 174.900 -0.017 0.000 0.994 254 G CA 0.693 45.777 45.100 -0.026 0.000 0.698 254 G HN 1.269 nan 8.290 nan 0.000 0.521 255 S N -0.663 115.030 115.700 -0.012 0.000 2.509 255 S HA 0.799 5.270 4.470 0.001 0.000 0.297 255 S C -0.057 174.544 174.600 0.003 0.000 1.118 255 S CA -0.847 57.356 58.200 0.005 0.000 1.074 255 S CB 1.230 64.446 63.200 0.027 0.000 1.038 255 S HN 0.564 nan 8.310 nan 0.000 0.498 256 I N 4.506 125.077 120.570 0.003 0.000 2.410 256 I HA 0.406 4.576 4.170 0.001 0.000 0.286 256 I C -0.670 175.450 176.117 0.005 0.000 1.009 256 I CA -0.596 60.701 61.300 -0.005 0.000 1.111 256 I CB 1.635 39.621 38.000 -0.023 0.000 1.262 256 I HN 0.593 nan 8.210 nan 0.000 0.443 257 I N 6.691 127.270 120.570 0.014 0.000 2.304 257 I HA 0.246 4.416 4.170 0.001 0.000 0.291 257 I C 0.197 176.313 176.117 -0.002 0.000 1.018 257 I CA -0.687 60.624 61.300 0.018 0.000 1.260 257 I CB 0.569 38.596 38.000 0.046 0.000 1.390 257 I HN 0.439 nan 8.210 nan 0.000 0.475 258 K N 5.233 125.627 120.400 -0.009 0.000 2.368 258 K HA 0.287 4.607 4.320 0.001 0.000 0.282 258 K C -0.483 176.106 176.600 -0.019 0.000 1.035 258 K CA -0.196 56.081 56.287 -0.018 0.000 0.973 258 K CB 1.262 33.753 32.500 -0.015 0.000 0.957 258 K HN 0.380 nan 8.250 nan 0.000 0.474 259 V N 4.153 124.053 119.914 -0.024 0.000 2.271 259 V HA 0.041 4.161 4.120 0.001 0.000 0.259 259 V C -0.152 175.925 176.094 -0.028 0.000 1.030 259 V CA -0.421 61.864 62.300 -0.025 0.000 0.957 259 V CB 0.238 32.046 31.823 -0.024 0.000 1.186 259 V HN 0.877 nan 8.190 nan 0.000 0.471 260 D N 1.299 121.686 120.400 -0.022 0.000 2.527 260 D HA 0.146 4.786 4.640 0.001 0.000 0.224 260 D C 1.382 177.678 176.300 -0.007 0.000 1.217 260 D CA 0.350 54.339 54.000 -0.018 0.000 0.819 260 D CB 0.658 41.449 40.800 -0.016 0.000 1.061 260 D HN 0.546 nan 8.370 nan 0.000 0.515 261 G N 0.526 109.320 108.800 -0.009 0.000 2.233 261 G HA2 -0.114 3.846 3.960 0.001 0.000 0.270 261 G HA3 -0.114 3.846 3.960 0.001 0.000 0.270 261 G C 1.270 176.170 174.900 -0.001 0.000 1.011 261 G CA 0.853 45.950 45.100 -0.005 0.000 0.762 261 G HN 1.463 nan 8.290 nan 0.000 0.511 262 G N -1.843 106.957 108.800 -0.001 0.000 2.175 262 G HA2 -0.163 3.797 3.960 0.001 0.000 0.244 262 G HA3 -0.163 3.797 3.960 0.001 0.000 0.244 262 G C 1.197 176.102 174.900 0.008 0.000 0.982 262 G CA 1.057 46.158 45.100 0.001 0.000 0.641 262 G HN 1.579 nan 8.290 nan 0.000 0.527 263 L N 2.336 123.570 121.223 0.019 0.000 2.013 263 L HA -0.053 4.287 4.340 0.001 0.000 0.212 263 L C 2.887 179.782 176.870 0.042 0.000 1.073 263 L CA 3.536 58.401 54.840 0.040 0.000 0.753 263 L CB -0.657 41.443 42.059 0.067 0.000 0.890 263 L HN 0.844 nan 8.230 nan 0.000 0.432 264 S N -1.680 114.040 115.700 0.034 0.000 2.547 264 S HA -0.066 4.405 4.470 0.001 0.000 0.235 264 S C 1.752 176.372 174.600 0.032 0.000 0.980 264 S CA 0.932 59.154 58.200 0.037 0.000 0.941 264 S CB -0.741 62.474 63.200 0.025 0.000 0.763 264 S HN 0.541 nan 8.310 nan 0.000 0.532 265 L N 1.044 122.280 121.223 0.021 0.000 2.529 265 L HA 0.247 4.587 4.340 0.001 0.000 0.223 265 L C 0.077 176.955 176.870 0.013 0.000 1.113 265 L CA -0.085 54.767 54.840 0.021 0.000 0.861 265 L CB -0.036 42.031 42.059 0.013 0.000 1.012 265 L HN 0.183 nan 8.230 nan 0.000 0.461 266 V N 0.924 120.830 119.914 -0.014 0.000 2.427 266 V HA 0.034 4.154 4.120 0.001 0.000 0.268 266 V C 0.252 176.304 176.094 -0.069 0.000 1.046 266 V CA -0.768 61.475 62.300 -0.094 0.000 0.970 266 V CB 0.024 31.783 31.823 -0.107 0.000 1.001 266 V HN 0.381 nan 8.190 nan 0.000 0.476 267 H N 3.571 122.647 119.070 0.009 0.000 2.730 267 H HA 0.612 5.169 4.556 0.002 0.000 0.376 267 H C 0.550 175.878 175.328 -0.000 0.000 1.299 267 H CA 0.063 56.115 56.048 0.008 0.000 1.447 267 H CB 0.287 30.053 29.762 0.006 0.000 1.493 267 H HN 0.751 nan 8.280 nan 0.000 0.619 268 A N 0.000 122.945 122.820 0.208 0.000 2.254 268 A HA 0.000 4.321 4.320 0.001 0.000 0.244 268 A CA 0.000 52.110 52.037 0.121 0.000 0.836 268 A CB 0.000 19.054 19.000 0.090 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486