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 2x9v_1_A DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVQXXXXXXX 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 0.000 176.538 176.600 -0.103 0.000 1.382 2 E CA 0.000 56.363 56.400 -0.061 0.000 0.976 2 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 3 A N 4.506 127.249 122.820 -0.129 0.000 2.388 3 A HA 0.585 4.802 4.320 -0.173 0.000 0.257 3 A C -2.234 175.210 177.584 -0.233 0.000 1.095 3 A CA -0.968 50.946 52.037 -0.206 0.000 0.791 3 A CB 0.197 19.066 19.000 -0.219 0.000 1.029 3 A HN 0.350 nan 8.150 nan 0.000 0.489 4 P HA 0.432 nan 4.420 nan 0.000 0.274 4 P C -0.550 176.636 177.300 -0.190 0.000 1.256 4 P CA -0.047 62.879 63.100 -0.291 0.000 0.795 4 P CB 1.047 32.458 31.700 -0.483 0.000 1.038 5 A N -0.067 122.755 122.820 0.004 0.000 2.435 5 A HA 0.753 4.970 4.320 -0.173 0.000 0.304 5 A C -1.095 176.606 177.584 0.195 0.000 1.064 5 A CA -0.612 51.447 52.037 0.035 0.000 0.727 5 A CB 1.543 20.531 19.000 -0.021 0.000 1.284 5 A HN 0.612 nan 8.150 nan 0.000 0.415 6 A N 0.941 123.852 122.820 0.151 0.000 2.414 6 A HA 0.708 4.924 4.320 -0.173 0.000 0.306 6 A C -1.050 176.594 177.584 0.100 0.000 1.054 6 A CA -0.470 51.615 52.037 0.080 0.000 0.724 6 A CB 1.438 20.372 19.000 -0.110 0.000 1.267 6 A HN 1.223 nan 8.150 nan 0.000 0.418 7 V N 2.191 122.159 119.914 0.091 0.000 2.394 7 V HA 0.468 4.485 4.120 -0.173 0.000 0.282 7 V C -0.406 175.713 176.094 0.041 0.000 1.031 7 V CA -0.345 62.012 62.300 0.095 0.000 0.881 7 V CB 1.391 33.278 31.823 0.106 0.000 0.982 7 V HN 0.632 nan 8.190 nan 0.000 0.451 8 V N 4.285 124.238 119.914 0.066 0.000 2.407 8 V HA 0.426 4.442 4.120 -0.173 0.000 0.291 8 V C 0.392 176.555 176.094 0.115 0.000 1.018 8 V CA -0.593 61.737 62.300 0.050 0.000 0.842 8 V CB 1.995 33.840 31.823 0.036 0.000 0.996 8 V HN 0.996 nan 8.190 nan 0.000 0.426 9 T N 0.816 115.421 114.554 0.084 0.000 2.910 9 T HA 0.532 4.778 4.350 -0.173 0.000 0.293 9 T C 1.016 175.872 174.700 0.259 0.000 1.015 9 T CA 0.350 62.554 62.100 0.174 0.000 1.094 9 T CB 1.338 70.165 68.868 -0.070 0.000 0.968 9 T HN 1.964 nan 8.240 nan 0.000 0.521 10 G N 1.117 110.204 108.800 0.479 0.000 2.366 10 G HA2 -0.014 3.843 3.960 -0.173 0.000 0.299 10 G HA3 -0.014 3.843 3.960 -0.173 0.000 0.299 10 G C 0.623 175.612 174.900 0.148 0.000 1.020 10 G CA 0.011 45.260 45.100 0.249 0.000 1.026 10 G HN 1.561 nan 8.290 nan 0.000 0.512 11 A N -0.911 121.995 122.820 0.143 0.000 2.345 11 A HA 0.732 4.948 4.320 -0.173 0.000 0.225 11 A C 2.286 179.903 177.584 0.055 0.000 1.243 11 A CA 1.209 53.300 52.037 0.090 0.000 0.875 11 A CB -0.048 19.011 19.000 0.097 0.000 0.929 11 A HN 1.719 nan 8.150 nan 0.000 0.502 12 A N 0.675 123.526 122.820 0.052 0.000 2.015 12 A HA 0.125 4.342 4.320 -0.173 0.000 0.219 12 A C 1.160 178.739 177.584 -0.008 0.000 1.163 12 A CA 1.437 53.475 52.037 0.000 0.000 0.646 12 A CB -0.129 18.857 19.000 -0.024 0.000 0.806 12 A HN 0.646 nan 8.150 nan 0.000 0.448 13 K N -3.315 117.091 120.400 0.010 0.000 2.499 13 K HA 0.680 4.896 4.320 -0.173 0.000 0.277 13 K C 0.022 176.625 176.600 0.006 0.000 1.025 13 K CA -0.962 55.327 56.287 0.002 0.000 0.900 13 K CB 1.542 34.042 32.500 0.001 0.000 1.494 13 K HN 0.079 nan 8.250 nan 0.000 0.442 14 R N -0.626 119.873 120.500 -0.002 0.000 3.895 14 R HA -0.282 3.954 4.340 -0.173 0.000 0.431 14 R C 1.472 177.767 176.300 -0.008 0.000 0.241 14 R CA 1.506 57.601 56.100 -0.007 0.000 1.369 14 R CB -1.777 28.519 30.300 -0.007 0.000 1.017 14 R HN 0.700 nan 8.270 nan 0.000 0.556 15 I N 0.502 121.063 120.570 -0.014 0.000 2.226 15 I HA -0.193 3.874 4.170 -0.173 0.000 0.245 15 I C 2.515 178.629 176.117 -0.005 0.000 1.100 15 I CA 1.895 63.185 61.300 -0.016 0.000 1.374 15 I CB -0.624 37.359 38.000 -0.028 0.000 1.057 15 I HN 0.764 nan 8.210 nan 0.000 0.413 16 G N 0.660 109.465 108.800 0.008 0.000 2.440 16 G HA2 -0.303 3.554 3.960 -0.173 0.000 0.218 16 G HA3 -0.303 3.554 3.960 -0.173 0.000 0.218 16 G C 1.750 176.661 174.900 0.018 0.000 1.154 16 G CA 0.906 46.018 45.100 0.021 0.000 0.767 16 G HN 0.312 nan 8.290 nan 0.000 0.552 17 R N 0.621 121.129 120.500 0.013 0.000 2.081 17 R HA 0.046 4.282 4.340 -0.173 0.000 0.235 17 R C 2.799 179.099 176.300 0.001 0.000 1.131 17 R CA 1.613 57.716 56.100 0.005 0.000 0.960 17 R CB -0.461 29.837 30.300 -0.003 0.000 0.856 17 R HN 0.259 nan 8.270 nan 0.000 0.436 18 A N 1.015 123.834 122.820 -0.002 0.000 1.933 18 A HA -0.128 4.089 4.320 -0.173 0.000 0.218 18 A C 2.157 179.740 177.584 -0.002 0.000 1.175 18 A CA 1.489 53.525 52.037 -0.002 0.000 0.628 18 A CB -0.486 18.511 19.000 -0.006 0.000 0.814 18 A HN 0.397 nan 8.150 nan 0.000 0.444 19 I N -0.293 120.273 120.570 -0.007 0.000 2.179 19 I HA -0.277 3.790 4.170 -0.173 0.000 0.242 19 I C 2.990 179.096 176.117 -0.018 0.000 1.088 19 I CA 1.098 62.386 61.300 -0.020 0.000 1.357 19 I CB -0.371 37.611 38.000 -0.029 0.000 1.051 19 I HN 0.347 nan 8.210 nan 0.000 0.409 20 A N 0.381 123.200 122.820 -0.002 0.000 1.908 20 A HA -0.159 4.057 4.320 -0.173 0.000 0.218 20 A C 2.447 180.055 177.584 0.039 0.000 1.181 20 A CA 1.833 53.878 52.037 0.014 0.000 0.627 20 A CB -1.005 18.008 19.000 0.023 0.000 0.818 20 A HN 0.243 nan 8.150 nan 0.000 0.445 21 V N -0.009 119.921 119.914 0.027 0.000 2.295 21 V HA -0.267 3.750 4.120 -0.173 0.000 0.246 21 V C 2.552 178.694 176.094 0.081 0.000 1.049 21 V CA 2.451 64.779 62.300 0.046 0.000 1.024 21 V CB -0.593 31.241 31.823 0.019 0.000 0.648 21 V HN 0.657 nan 8.190 nan 0.000 0.447 22 K N -0.411 120.016 120.400 0.045 0.000 2.097 22 K HA -0.082 4.134 4.320 -0.173 0.000 0.205 22 K C 2.134 178.764 176.600 0.051 0.000 1.050 22 K CA 1.142 57.455 56.287 0.043 0.000 0.938 22 K CB -0.151 32.361 32.500 0.020 0.000 0.718 22 K HN 0.363 nan 8.250 nan 0.000 0.442 23 L N 0.138 121.371 121.223 0.015 0.000 2.042 23 L HA -0.246 3.991 4.340 -0.173 0.000 0.210 23 L C 2.754 179.717 176.870 0.155 0.000 1.076 23 L CA 1.440 56.273 54.840 -0.013 0.000 0.749 23 L CB -0.669 41.266 42.059 -0.207 0.000 0.893 23 L HN 0.428 nan 8.230 nan 0.000 0.432 24 H N 0.332 119.432 119.070 0.049 0.000 2.353 24 H HA -0.173 4.278 4.556 -0.175 0.000 0.300 24 H C 2.158 177.515 175.328 0.049 0.000 1.090 24 H CA 1.804 57.883 56.048 0.052 0.000 1.327 24 H CB 0.235 30.010 29.762 0.021 0.000 1.383 24 H HN 0.451 nan 8.280 nan 0.000 0.508 25 Q N -0.497 119.369 119.800 0.111 0.000 2.226 25 Q HA -0.078 4.158 4.340 -0.173 0.000 0.204 25 Q C 1.914 177.922 176.000 0.013 0.000 0.975 25 Q CA 1.713 57.546 55.803 0.051 0.000 0.866 25 Q CB 0.184 28.965 28.738 0.072 0.000 0.915 25 Q HN 0.374 nan 8.270 nan 0.000 0.440 26 T N -1.206 113.382 114.554 0.056 0.000 3.118 26 T HA 0.082 4.329 4.350 -0.173 0.000 0.260 26 T C 1.086 175.796 174.700 0.016 0.000 1.139 26 T CA 0.879 63.025 62.100 0.076 0.000 1.085 26 T CB 0.243 69.216 68.868 0.176 0.000 0.934 26 T HN 0.596 nan 8.240 nan 0.000 0.518 27 G N 0.108 108.875 108.800 -0.055 0.000 2.192 27 G HA2 -0.187 3.669 3.960 -0.173 0.000 0.193 27 G HA3 -0.187 3.669 3.960 -0.173 0.000 0.193 27 G C -0.120 174.635 174.900 -0.242 0.000 0.999 27 G CA -0.746 44.245 45.100 -0.181 0.000 0.659 27 G HN 0.475 nan 8.290 nan 0.000 0.503 28 Y N 1.330 121.521 120.300 -0.183 0.000 2.336 28 Y HA 0.588 5.035 4.550 -0.171 0.000 0.331 28 Y C 1.510 177.267 175.900 -0.238 0.000 1.211 28 Y CA -0.193 57.800 58.100 -0.178 0.000 1.346 28 Y CB 0.552 38.950 38.460 -0.104 0.000 1.271 28 Y HN 0.111 nan 8.280 nan 0.000 0.538 29 R N 1.281 121.653 120.500 -0.212 0.000 2.490 29 R HA 0.585 4.821 4.340 -0.173 0.000 0.278 29 R C -1.273 174.832 176.300 -0.326 0.000 1.069 29 R CA -0.634 55.170 56.100 -0.493 0.000 1.080 29 R CB 0.874 30.407 30.300 -1.278 0.000 1.030 29 R HN 0.357 nan 8.270 nan 0.000 0.491 30 V N 2.750 122.589 119.914 -0.125 0.000 2.709 30 V HA 0.260 4.277 4.120 -0.173 0.000 0.308 30 V C -0.397 175.891 176.094 0.323 0.000 1.062 30 V CA -0.951 61.419 62.300 0.117 0.000 0.901 30 V CB 2.255 34.149 31.823 0.119 0.000 1.003 30 V HN 0.443 nan 8.190 nan 0.000 0.425 31 V N 5.576 125.679 119.914 0.314 0.000 2.364 31 V HA 0.401 4.417 4.120 -0.173 0.000 0.272 31 V C 0.070 176.282 176.094 0.197 0.000 1.036 31 V CA -0.205 62.258 62.300 0.271 0.000 0.880 31 V CB 1.221 33.185 31.823 0.236 0.000 0.991 31 V HN 0.676 nan 8.190 nan 0.000 0.460 32 I N 5.905 126.585 120.570 0.184 0.000 2.256 32 I HA 0.203 4.270 4.170 -0.173 0.000 0.294 32 I C 0.653 176.904 176.117 0.222 0.000 1.127 32 I CA -0.113 61.287 61.300 0.166 0.000 1.247 32 I CB -0.066 38.003 38.000 0.114 0.000 1.460 32 I HN 0.670 nan 8.210 nan 0.000 0.511 33 H N 8.020 127.178 119.070 0.147 0.000 2.652 33 H HA 0.257 4.708 4.556 -0.174 0.000 0.349 33 H C -1.395 174.060 175.328 0.212 0.000 1.099 33 H CA 0.036 56.162 56.048 0.130 0.000 1.417 33 H CB 1.045 30.841 29.762 0.057 0.000 1.457 33 H HN 0.564 nan 8.280 nan 0.000 0.568 34 Y N 1.900 121.627 120.300 -0.954 0.000 2.655 34 Y HA 0.266 4.711 4.550 -0.174 0.000 0.336 34 Y C 0.088 175.691 175.900 -0.497 0.000 1.154 34 Y CA -0.921 56.821 58.100 -0.596 0.000 1.055 34 Y CB 1.134 39.466 38.460 -0.213 0.000 1.295 34 Y HN 0.701 nan 8.280 nan 0.000 0.465 35 H N 0.071 119.015 119.070 -0.210 0.000 2.329 35 H HA 0.268 4.720 4.556 -0.173 0.000 0.285 35 H C 0.116 175.483 175.328 0.064 0.000 1.062 35 H CA 0.380 56.355 56.048 -0.122 0.000 1.511 35 H CB 0.612 30.389 29.762 0.024 0.000 1.471 35 H HN 0.724 nan 8.280 nan 0.000 0.613 36 N N 0.454 119.099 118.700 -0.092 0.000 2.388 36 N HA 0.023 4.659 4.740 -0.173 0.000 0.176 36 N C 0.097 175.644 175.510 0.062 0.000 1.062 36 N CA 0.262 53.249 53.050 -0.106 0.000 0.895 36 N CB 0.671 39.038 38.487 -0.200 0.000 1.018 36 N HN 0.042 nan 8.380 nan 0.000 0.456 37 S N 1.221 116.993 115.700 0.120 0.000 3.812 37 S HA 0.341 4.708 4.470 -0.173 0.000 0.195 37 S C 1.341 175.782 174.600 -0.265 0.000 1.460 37 S CA -0.388 57.796 58.200 -0.028 0.000 1.052 37 S CB 0.331 63.524 63.200 -0.012 0.000 1.385 37 S HN 0.311 nan 8.310 nan 0.000 0.490 38 A N 1.856 124.502 122.820 -0.290 0.000 1.877 38 A HA -0.154 4.062 4.320 -0.173 0.000 0.216 38 A C 2.059 179.395 177.584 -0.413 0.000 1.186 38 A CA 1.464 53.144 52.037 -0.595 0.000 0.620 38 A CB -0.426 18.466 19.000 -0.181 0.000 0.822 38 A HN 0.641 nan 8.150 nan 0.000 0.443 39 E N -0.185 119.885 120.200 -0.217 0.000 2.085 39 E HA -0.154 4.093 4.350 -0.173 0.000 0.194 39 E C 2.127 178.632 176.600 -0.158 0.000 0.994 39 E CA 1.152 57.461 56.400 -0.152 0.000 0.801 39 E CB -0.262 29.383 29.700 -0.093 0.000 0.743 39 E HN 0.531 nan 8.360 nan 0.000 0.453 40 A N 1.101 123.826 122.820 -0.159 0.000 1.898 40 A HA -0.061 4.156 4.320 -0.173 0.000 0.216 40 A C 2.385 179.875 177.584 -0.157 0.000 1.181 40 A CA 1.703 53.665 52.037 -0.126 0.000 0.620 40 A CB -0.731 18.215 19.000 -0.091 0.000 0.819 40 A HN 0.419 nan 8.150 nan 0.000 0.442 41 A N -0.538 122.120 122.820 -0.270 0.000 1.877 41 A HA -0.029 4.187 4.320 -0.173 0.000 0.216 41 A C 2.228 179.696 177.584 -0.194 0.000 1.186 41 A CA 1.869 53.743 52.037 -0.270 0.000 0.620 41 A CB -0.958 17.699 19.000 -0.572 0.000 0.822 41 A HN 0.394 nan 8.150 nan 0.000 0.443 42 V N -0.565 119.215 119.914 -0.224 0.000 2.427 42 V HA -0.190 3.827 4.120 -0.173 0.000 0.248 42 V C 2.790 178.831 176.094 -0.089 0.000 1.051 42 V CA 2.213 64.434 62.300 -0.131 0.000 1.048 42 V CB -0.629 31.119 31.823 -0.125 0.000 0.666 42 V HN 0.652 nan 8.190 nan 0.000 0.456 43 S N -0.234 115.410 115.700 -0.093 0.000 2.368 43 S HA -0.191 4.175 4.470 -0.173 0.000 0.225 43 S C 1.934 176.497 174.600 -0.062 0.000 1.030 43 S CA 1.958 60.118 58.200 -0.067 0.000 0.999 43 S CB -0.313 62.849 63.200 -0.064 0.000 0.844 43 S HN 0.432 nan 8.310 nan 0.000 0.459 44 L N 1.887 123.069 121.223 -0.069 0.000 2.017 44 L HA 0.126 4.362 4.340 -0.173 0.000 0.208 44 L C 2.485 179.312 176.870 -0.072 0.000 1.073 44 L CA 2.231 57.032 54.840 -0.065 0.000 0.745 44 L CB -1.352 40.673 42.059 -0.057 0.000 0.894 44 L HN 0.295 nan 8.230 nan 0.000 0.432 45 A N -0.740 122.046 122.820 -0.056 0.000 1.908 45 A HA -0.243 3.974 4.320 -0.173 0.000 0.218 45 A C 2.000 179.558 177.584 -0.042 0.000 1.181 45 A CA 1.947 53.960 52.037 -0.039 0.000 0.627 45 A CB -0.938 18.059 19.000 -0.004 0.000 0.818 45 A HN 0.555 nan 8.150 nan 0.000 0.445 46 D N -0.245 120.132 120.400 -0.039 0.000 2.104 46 D HA -0.145 4.391 4.640 -0.173 0.000 0.194 46 D C 1.975 178.253 176.300 -0.037 0.000 0.994 46 D CA 1.518 55.500 54.000 -0.029 0.000 0.830 46 D CB -0.393 40.390 40.800 -0.028 0.000 0.959 46 D HN 0.645 nan 8.370 nan 0.000 0.452 47 E N 0.086 120.254 120.200 -0.053 0.000 2.051 47 E HA -0.112 4.134 4.350 -0.173 0.000 0.192 47 E C 2.417 178.966 176.600 -0.086 0.000 0.991 47 E CA 0.488 56.854 56.400 -0.055 0.000 0.799 47 E CB -0.094 29.572 29.700 -0.057 0.000 0.748 47 E HN 0.291 nan 8.360 nan 0.000 0.449 48 L N 1.187 122.308 121.223 -0.170 0.000 2.056 48 L HA -0.161 4.075 4.340 -0.173 0.000 0.207 48 L C 2.095 178.875 176.870 -0.149 0.000 1.078 48 L CA 0.711 55.326 54.840 -0.374 0.000 0.749 48 L CB -0.459 41.194 42.059 -0.676 0.000 0.901 48 L HN 0.118 nan 8.230 nan 0.000 0.433 49 N N 0.274 118.944 118.700 -0.051 0.000 2.309 49 N HA -0.134 4.503 4.740 -0.173 0.000 0.182 49 N C 1.722 177.255 175.510 0.039 0.000 1.018 49 N CA 0.949 54.019 53.050 0.034 0.000 0.876 49 N CB -0.026 38.485 38.487 0.039 0.000 0.972 49 N HN 0.357 nan 8.380 nan 0.000 0.434 50 K N 0.781 121.191 120.400 0.016 0.000 2.147 50 K HA -0.066 4.150 4.320 -0.173 0.000 0.205 50 K C 1.486 178.110 176.600 0.040 0.000 1.049 50 K CA 0.795 57.095 56.287 0.022 0.000 0.936 50 K CB 0.185 32.689 32.500 0.007 0.000 0.722 50 K HN 0.140 nan 8.250 nan 0.000 0.446 51 E N 0.411 120.648 120.200 0.061 0.000 2.046 51 E HA -0.035 4.212 4.350 -0.173 0.000 0.190 51 E C 0.372 177.037 176.600 0.109 0.000 0.982 51 E CA 1.025 57.484 56.400 0.098 0.000 0.800 51 E CB 0.231 30.029 29.700 0.163 0.000 0.756 51 E HN 0.168 nan 8.360 nan 0.000 0.449 52 R N 0.434 121.024 120.500 0.151 0.000 2.510 52 R HA 0.336 4.572 4.340 -0.173 0.000 0.294 52 R C -0.808 175.559 176.300 0.111 0.000 1.056 52 R CA -0.251 55.913 56.100 0.107 0.000 0.918 52 R CB 1.991 32.335 30.300 0.073 0.000 1.187 52 R HN -0.109 nan 8.270 nan 0.000 0.437 53 S N 2.088 117.833 115.700 0.074 0.000 2.552 53 S HA -0.011 4.356 4.470 -0.173 0.000 0.289 53 S C 0.439 175.097 174.600 0.096 0.000 1.304 53 S CA 0.042 58.286 58.200 0.074 0.000 1.063 53 S CB 0.113 63.344 63.200 0.052 0.000 0.848 53 S HN 0.782 nan 8.310 nan 0.000 0.499 54 N N -0.207 118.562 118.700 0.115 0.000 2.754 54 N HA -0.166 4.471 4.740 -0.173 0.000 0.248 54 N C 0.443 176.102 175.510 0.250 0.000 1.093 54 N CA 1.018 54.166 53.050 0.163 0.000 0.699 54 N CB -1.607 36.959 38.487 0.132 0.000 1.016 54 N HN 0.789 nan 8.380 nan 0.000 0.552 55 T N -4.576 110.114 114.554 0.225 0.000 3.040 55 T HA 0.655 4.902 4.350 -0.173 0.000 0.266 55 T C 0.233 175.063 174.700 0.218 0.000 1.005 55 T CA 0.235 62.437 62.100 0.169 0.000 0.906 55 T CB 0.789 69.764 68.868 0.178 0.000 1.082 55 T HN 0.461 nan 8.240 nan 0.000 0.531 56 A N 1.243 124.247 122.820 0.305 0.000 2.455 56 A HA 0.798 5.015 4.320 -0.173 0.000 0.300 56 A C -0.665 177.083 177.584 0.273 0.000 1.040 56 A CA -0.733 51.471 52.037 0.279 0.000 0.697 56 A CB 1.815 20.860 19.000 0.074 0.000 1.265 56 A HN 0.983 nan 8.150 nan 0.000 0.407 57 V N 0.248 120.328 119.914 0.277 0.000 3.040 57 V HA 0.930 4.947 4.120 -0.173 0.000 0.312 57 V C 0.019 176.196 176.094 0.138 0.000 1.115 57 V CA -0.528 61.855 62.300 0.138 0.000 0.998 57 V CB 1.150 32.987 31.823 0.023 0.000 1.042 57 V HN 1.756 nan 8.190 nan 0.000 0.433 58 V N -0.147 119.840 119.914 0.121 0.000 2.837 58 V HA 0.868 4.884 4.120 -0.173 0.000 0.310 58 V C -0.055 176.153 176.094 0.189 0.000 1.059 58 V CA -0.355 62.057 62.300 0.188 0.000 1.004 58 V CB 1.207 33.155 31.823 0.208 0.000 1.045 58 V HN 1.579 nan 8.190 nan 0.000 0.465 59 C N 4.614 124.037 119.300 0.204 0.000 2.599 59 C HA 0.459 4.816 4.460 -0.173 0.000 0.354 59 C C -0.582 174.325 174.990 -0.138 0.000 1.092 59 C CA -0.313 58.755 59.018 0.084 0.000 1.280 59 C CB 1.001 28.812 27.740 0.118 0.000 1.829 59 C HN 1.110 nan 8.230 nan 0.000 0.454 60 Q N 3.312 122.924 119.800 -0.314 0.000 2.256 60 Q HA 0.725 4.961 4.340 -0.173 0.000 0.254 60 Q C -0.569 175.303 176.000 -0.214 0.000 0.916 60 Q CA 0.223 55.616 55.803 -0.684 0.000 0.932 60 Q CB 1.773 30.146 28.738 -0.608 0.000 1.207 60 Q HN 1.060 nan 8.270 nan 0.000 0.426 61 A N 3.625 126.381 122.820 -0.106 0.000 2.577 61 A HA 0.293 4.509 4.320 -0.173 0.000 0.297 61 A C -1.521 176.127 177.584 0.107 0.000 1.060 61 A CA -0.792 51.290 52.037 0.075 0.000 0.697 61 A CB 1.317 20.384 19.000 0.112 0.000 1.281 61 A HN 0.682 nan 8.150 nan 0.000 0.402 62 D N 1.492 121.874 120.400 -0.031 0.000 2.312 62 D HA 0.420 4.956 4.640 -0.173 0.000 0.252 62 D C 0.363 176.560 176.300 -0.172 0.000 1.150 62 D CA 0.020 53.832 54.000 -0.314 0.000 0.870 62 D CB 0.786 41.467 40.800 -0.198 0.000 1.153 62 D HN 0.384 nan 8.370 nan 0.000 0.457 63 L N 2.813 123.921 121.223 -0.192 0.000 2.769 63 L HA 0.149 4.386 4.340 -0.173 0.000 0.240 63 L C 0.710 177.538 176.870 -0.069 0.000 1.163 63 L CA -0.204 54.575 54.840 -0.103 0.000 0.962 63 L CB 0.085 42.088 42.059 -0.093 0.000 1.258 63 L HN 0.278 nan 8.230 nan 0.000 0.513 64 T N 0.922 115.426 114.554 -0.084 0.000 2.946 64 T HA -0.084 4.162 4.350 -0.173 0.000 0.311 64 T C 0.542 175.236 174.700 -0.011 0.000 1.063 64 T CA 0.162 62.246 62.100 -0.027 0.000 1.139 64 T CB 0.381 69.240 68.868 -0.016 0.000 0.994 64 T HN 0.266 nan 8.240 nan 0.000 0.547 65 N N 1.626 120.329 118.700 0.006 0.000 2.458 65 N HA 0.179 4.815 4.740 -0.173 0.000 0.258 65 N C -0.206 175.311 175.510 0.011 0.000 1.219 65 N CA 0.068 53.124 53.050 0.011 0.000 0.902 65 N CB 0.356 38.852 38.487 0.014 0.000 1.076 65 N HN 0.807 nan 8.380 nan 0.000 0.455 66 S N 2.165 117.872 115.700 0.012 0.000 2.643 66 S HA 0.189 4.555 4.470 -0.173 0.000 0.266 66 S C -0.020 174.588 174.600 0.014 0.000 1.130 66 S CA -0.899 57.309 58.200 0.012 0.000 0.817 66 S CB 0.626 63.832 63.200 0.010 0.000 1.107 66 S HN 0.558 nan 8.310 nan 0.000 0.471 67 N N 0.203 118.911 118.700 0.013 0.000 2.512 67 N HA 0.018 4.655 4.740 -0.173 0.000 0.183 67 N C 1.274 176.791 175.510 0.011 0.000 1.073 67 N CA 0.948 54.006 53.050 0.013 0.000 0.911 67 N CB -0.173 38.321 38.487 0.011 0.000 0.964 67 N HN 0.490 nan 8.380 nan 0.000 0.447 68 V N 0.417 120.336 119.914 0.008 0.000 3.608 68 V HA 0.095 4.111 4.120 -0.173 0.000 0.269 68 V C 1.757 177.853 176.094 0.002 0.000 1.245 68 V CA 0.127 62.430 62.300 0.005 0.000 1.138 68 V CB -0.190 31.636 31.823 0.004 0.000 0.841 68 V HN 0.076 nan 8.190 nan 0.000 0.451 69 L N 1.867 123.092 121.223 0.004 0.000 2.042 69 L HA -0.033 4.203 4.340 -0.173 0.000 0.210 69 L C -0.301 176.568 176.870 -0.002 0.000 1.076 69 L CA 2.637 57.477 54.840 -0.000 0.000 0.749 69 L CB -1.509 40.554 42.059 0.006 0.000 0.893 69 L HN 0.270 nan 8.230 nan 0.000 0.432 70 P HA -0.163 nan 4.420 nan 0.000 0.215 70 P C 1.538 178.828 177.300 -0.017 0.000 1.153 70 P CA 2.049 65.146 63.100 -0.006 0.000 0.853 70 P CB -0.200 31.503 31.700 0.005 0.000 0.788 71 A N -0.801 122.012 122.820 -0.011 0.000 1.930 71 A HA -0.144 4.073 4.320 -0.173 0.000 0.217 71 A C 2.352 179.928 177.584 -0.013 0.000 1.175 71 A CA 1.993 54.022 52.037 -0.013 0.000 0.627 71 A CB -1.489 17.506 19.000 -0.008 0.000 0.815 71 A HN 0.111 nan 8.150 nan 0.000 0.443 72 S N -0.859 114.834 115.700 -0.012 0.000 2.368 72 S HA -0.193 4.173 4.470 -0.173 0.000 0.225 72 S C 1.931 176.519 174.600 -0.021 0.000 1.030 72 S CA 1.465 59.657 58.200 -0.013 0.000 0.999 72 S CB -0.636 62.554 63.200 -0.017 0.000 0.844 72 S HN 0.724 nan 8.310 nan 0.000 0.459 73 C N 1.263 120.544 119.300 -0.031 0.000 2.440 73 C HA -0.002 4.354 4.460 -0.173 0.000 0.278 73 C C 2.686 177.664 174.990 -0.020 0.000 1.295 73 C CA 0.490 59.484 59.018 -0.040 0.000 1.738 73 C CB -1.131 26.578 27.740 -0.050 0.000 1.987 73 C HN 0.691 nan 8.230 nan 0.000 0.492 74 E N 1.132 121.319 120.200 -0.022 0.000 2.118 74 E HA -0.280 3.967 4.350 -0.173 0.000 0.195 74 E C 1.999 178.601 176.600 0.003 0.000 0.992 74 E CA 1.585 57.975 56.400 -0.017 0.000 0.804 74 E CB -0.101 29.580 29.700 -0.031 0.000 0.741 74 E HN 0.586 nan 8.360 nan 0.000 0.458 75 E N 0.657 120.858 120.200 0.003 0.000 2.150 75 E HA -0.133 4.113 4.350 -0.173 0.000 0.193 75 E C 1.849 178.470 176.600 0.035 0.000 0.985 75 E CA 1.060 57.469 56.400 0.015 0.000 0.814 75 E CB -0.232 29.473 29.700 0.008 0.000 0.752 75 E HN 0.422 nan 8.360 nan 0.000 0.466 76 I N 0.321 120.910 120.570 0.032 0.000 2.179 76 I HA -0.252 3.814 4.170 -0.173 0.000 0.242 76 I C 1.871 178.043 176.117 0.092 0.000 1.088 76 I CA 0.661 61.992 61.300 0.053 0.000 1.357 76 I CB -0.279 37.727 38.000 0.010 0.000 1.051 76 I HN 0.189 nan 8.210 nan 0.000 0.409 77 I N 0.791 121.424 120.570 0.105 0.000 2.252 77 I HA -0.244 3.823 4.170 -0.173 0.000 0.245 77 I C 2.196 178.466 176.117 0.255 0.000 1.102 77 I CA 1.470 62.885 61.300 0.192 0.000 1.385 77 I CB -1.685 36.429 38.000 0.191 0.000 1.064 77 I HN 0.303 nan 8.210 nan 0.000 0.414 78 N N 1.064 119.854 118.700 0.150 0.000 2.137 78 N HA -0.150 4.487 4.740 -0.173 0.000 0.190 78 N C 2.008 177.603 175.510 0.141 0.000 1.017 78 N CA 1.504 54.633 53.050 0.132 0.000 0.859 78 N CB -0.382 38.129 38.487 0.040 0.000 1.002 78 N HN 0.245 nan 8.380 nan 0.000 0.428 79 S N -0.215 115.541 115.700 0.093 0.000 2.399 79 S HA -0.116 4.250 4.470 -0.173 0.000 0.231 79 S C 2.222 176.827 174.600 0.009 0.000 1.022 79 S CA 0.670 58.894 58.200 0.041 0.000 0.983 79 S CB -0.443 62.780 63.200 0.038 0.000 0.803 79 S HN 0.527 nan 8.310 nan 0.000 0.480 80 C N 0.834 120.180 119.300 0.077 0.000 2.453 80 C HA -0.009 4.347 4.460 -0.173 0.000 0.277 80 C C 2.227 177.198 174.990 -0.032 0.000 1.262 80 C CA 0.421 59.470 59.018 0.051 0.000 1.718 80 C CB -1.616 26.180 27.740 0.093 0.000 2.031 80 C HN 0.576 nan 8.230 nan 0.000 0.480 81 F N 0.942 120.907 119.950 0.025 0.000 2.134 81 F HA -0.076 4.348 4.527 -0.171 0.000 0.299 81 F C 2.651 178.429 175.800 -0.036 0.000 1.097 81 F CA 2.065 60.070 58.000 0.008 0.000 1.264 81 F CB -0.574 38.420 39.000 -0.010 0.000 1.001 81 F HN 0.197 nan 8.300 nan 0.000 0.479 82 R N 0.310 120.869 120.500 0.099 0.000 2.081 82 R HA -0.147 4.090 4.340 -0.173 0.000 0.235 82 R C 2.290 178.521 176.300 -0.115 0.000 1.131 82 R CA 1.381 57.481 56.100 0.001 0.000 0.960 82 R CB -0.436 29.855 30.300 -0.015 0.000 0.856 82 R HN 0.263 nan 8.270 nan 0.000 0.436 83 A N -0.602 122.035 122.820 -0.306 0.000 1.898 83 A HA -0.016 4.200 4.320 -0.173 0.000 0.214 83 A C 1.483 178.731 177.584 -0.561 0.000 1.183 83 A CA 0.983 52.629 52.037 -0.652 0.000 0.622 83 A CB -0.127 18.072 19.000 -1.335 0.000 0.824 83 A HN 0.434 nan 8.150 nan 0.000 0.444 84 F N -2.415 117.534 119.950 -0.002 0.000 2.817 84 F HA 0.380 4.805 4.527 -0.170 0.000 0.333 84 F C 1.669 177.439 175.800 -0.051 0.000 1.085 84 F CA 0.305 58.288 58.000 -0.029 0.000 1.170 84 F CB 0.834 39.805 39.000 -0.048 0.000 1.066 84 F HN 0.358 nan 8.300 nan 0.000 0.564 85 G N 2.166 111.022 108.800 0.093 0.000 2.162 85 G HA2 -0.288 3.568 3.960 -0.173 0.000 0.260 85 G HA3 -0.288 3.568 3.960 -0.173 0.000 0.260 85 G C 0.131 175.048 174.900 0.029 0.000 0.976 85 G CA 0.395 45.558 45.100 0.106 0.000 0.655 85 G HN 0.535 nan 8.290 nan 0.000 0.533 86 R N -2.451 117.865 120.500 -0.307 0.000 2.741 86 R HA 0.657 4.894 4.340 -0.173 0.000 0.276 86 R C -1.511 174.261 176.300 -0.880 0.000 1.028 86 R CA -0.454 55.302 56.100 -0.574 0.000 0.865 86 R CB 0.845 31.042 30.300 -0.172 0.000 1.268 86 R HN 0.768 nan 8.270 nan 0.000 0.475 87 C N 1.725 120.553 119.300 -0.788 0.000 2.781 87 C HA 0.391 4.747 4.460 -0.173 0.000 0.348 87 C C -0.403 174.553 174.990 -0.058 0.000 1.051 87 C CA -0.333 58.464 59.018 -0.368 0.000 1.347 87 C CB 0.362 27.871 27.740 -0.384 0.000 1.846 87 C HN 1.026 nan 8.230 nan 0.000 0.473 88 D N 2.040 122.515 120.400 0.125 0.000 2.338 88 D HA 0.206 4.742 4.640 -0.173 0.000 0.208 88 D C 0.085 176.635 176.300 0.415 0.000 0.997 88 D CA 0.769 54.913 54.000 0.239 0.000 0.880 88 D CB 0.560 41.477 40.800 0.195 0.000 0.980 88 D HN 0.379 nan 8.370 nan 0.000 0.509 89 V N 1.263 121.374 119.914 0.330 0.000 2.686 89 V HA 0.408 4.425 4.120 -0.173 0.000 0.306 89 V C -1.463 174.619 176.094 -0.019 0.000 1.065 89 V CA -0.989 61.360 62.300 0.083 0.000 0.894 89 V CB 2.576 34.359 31.823 -0.067 0.000 1.004 89 V HN -0.046 nan 8.190 nan 0.000 0.424 90 L N 6.137 127.181 121.223 -0.299 0.000 2.356 90 L HA 0.790 5.026 4.340 -0.173 0.000 0.277 90 L C -0.883 175.851 176.870 -0.226 0.000 0.996 90 L CA -0.129 54.547 54.840 -0.273 0.000 0.822 90 L CB 1.927 43.691 42.059 -0.493 0.000 1.256 90 L HN 0.425 nan 8.230 nan 0.000 0.413 91 V N 5.101 124.934 119.914 -0.135 0.000 2.350 91 V HA 0.454 4.471 4.120 -0.173 0.000 0.285 91 V C -0.230 175.817 176.094 -0.078 0.000 1.014 91 V CA -0.701 61.534 62.300 -0.109 0.000 0.831 91 V CB 1.237 33.008 31.823 -0.088 0.000 1.000 91 V HN 0.715 nan 8.190 nan 0.000 0.433 92 N N 3.996 122.647 118.700 -0.083 0.000 2.555 92 N HA 0.126 4.762 4.740 -0.173 0.000 0.244 92 N C 0.682 176.171 175.510 -0.036 0.000 1.114 92 N CA 0.104 53.117 53.050 -0.062 0.000 0.963 92 N CB 0.938 39.385 38.487 -0.068 0.000 1.276 92 N HN 0.791 nan 8.380 nan 0.000 0.510 93 N N 1.308 120.001 118.700 -0.012 0.000 2.516 93 N HA 0.069 4.705 4.740 -0.173 0.000 0.197 93 N C 0.222 175.754 175.510 0.037 0.000 1.064 93 N CA -0.168 52.886 53.050 0.008 0.000 0.866 93 N CB 0.293 38.789 38.487 0.015 0.000 1.255 93 N HN 0.374 nan 8.380 nan 0.000 0.447 94 A N 0.268 123.125 122.820 0.061 0.000 2.565 94 A HA 0.405 4.621 4.320 -0.173 0.000 0.237 94 A C 0.014 177.649 177.584 0.085 0.000 1.053 94 A CA 0.470 52.568 52.037 0.102 0.000 0.755 94 A CB -0.113 18.971 19.000 0.140 0.000 0.980 94 A HN 0.306 nan 8.150 nan 0.000 0.506 95 S N 0.888 116.657 115.700 0.115 0.000 2.582 95 S HA 0.557 4.923 4.470 -0.173 0.000 0.287 95 S C -0.552 174.158 174.600 0.184 0.000 1.146 95 S CA 0.039 58.322 58.200 0.139 0.000 0.941 95 S CB 0.615 63.899 63.200 0.140 0.000 1.115 95 S HN 2.047 nan 8.310 nan 0.000 0.458 96 A N 3.713 126.649 122.820 0.193 0.000 2.354 96 A HA 0.812 5.028 4.320 -0.173 0.000 0.269 96 A C -0.715 177.018 177.584 0.249 0.000 1.109 96 A CA -0.369 51.796 52.037 0.214 0.000 0.800 96 A CB 0.151 19.253 19.000 0.170 0.000 1.045 96 A HN 1.368 nan 8.150 nan 0.000 0.489 97 F N 3.563 123.524 119.950 0.019 0.000 2.787 97 F HA 0.571 4.998 4.527 -0.167 0.000 0.340 97 F C -1.475 174.385 175.800 0.100 0.000 1.232 97 F CA -0.536 57.402 58.000 -0.103 0.000 1.051 97 F CB 1.118 39.973 39.000 -0.243 0.000 1.330 97 F HN 0.768 nan 8.300 nan 0.000 0.522 98 Y N 4.005 124.125 120.300 -0.301 0.000 2.662 98 Y HA 0.709 5.156 4.550 -0.172 0.000 0.334 98 Y C -3.286 172.150 175.900 -0.772 0.000 1.185 98 Y CA -3.006 54.837 58.100 -0.428 0.000 1.074 98 Y CB 0.438 38.774 38.460 -0.207 0.000 1.330 98 Y HN 0.224 nan 8.280 nan 0.000 0.458 99 P HA 0.280 nan 4.420 nan 0.000 0.277 99 P C -0.446 176.646 177.300 -0.348 0.000 1.240 99 P CA -0.198 62.242 63.100 -1.100 0.000 0.798 99 P CB 1.306 32.453 31.700 -0.922 0.000 0.979 100 T N -1.477 112.907 114.554 -0.283 0.000 3.305 100 T HA 0.400 4.646 4.350 -0.173 0.000 0.348 100 T C -2.757 171.895 174.700 -0.080 0.000 1.394 100 T CA -2.223 59.820 62.100 -0.095 0.000 1.549 100 T CB -0.089 68.760 68.868 -0.033 0.000 0.962 100 T HN 0.106 nan 8.240 nan 0.000 0.609 101 P HA 0.231 nan 4.420 nan 0.000 0.266 101 P C 0.912 178.200 177.300 -0.020 0.000 1.195 101 P CA -0.501 62.572 63.100 -0.045 0.000 0.768 101 P CB 0.895 32.570 31.700 -0.042 0.000 0.838 102 L N 1.326 122.545 121.223 -0.005 0.000 2.240 102 L HA 0.022 4.258 4.340 -0.173 0.000 0.211 102 L C 0.730 177.600 176.870 -0.001 0.000 1.106 102 L CA 0.844 55.684 54.840 0.000 0.000 0.793 102 L CB -0.035 42.029 42.059 0.008 0.000 0.927 102 L HN 0.150 nan 8.230 nan 0.000 0.446 103 V N -0.619 119.294 119.914 -0.001 0.000 2.555 103 V HA 0.333 4.350 4.120 -0.173 0.000 0.302 103 V C -0.465 175.626 176.094 -0.005 0.000 1.038 103 V CA -0.680 61.620 62.300 -0.001 0.000 0.887 103 V CB 1.914 33.739 31.823 0.002 0.000 0.991 103 V HN 0.097 nan 8.190 nan 0.000 0.434 114 K N 2.485 122.844 120.400 -0.069 0.000 2.382 114 K HA 0.423 4.639 4.320 -0.173 0.000 0.275 114 K C 0.846 177.436 176.600 -0.016 0.000 1.009 114 K CA 0.367 56.628 56.287 -0.043 0.000 0.970 114 K CB 0.850 33.313 32.500 -0.062 0.000 0.934 114 K HN 0.321 nan 8.250 nan 0.000 0.479 115 T N -1.353 113.201 114.554 -0.000 0.000 2.856 115 T HA -0.019 4.228 4.350 -0.173 0.000 0.306 115 T C 1.265 175.979 174.700 0.022 0.000 1.062 115 T CA -0.787 61.318 62.100 0.008 0.000 1.083 115 T CB 1.152 70.026 68.868 0.010 0.000 0.984 115 T HN 0.321 nan 8.240 nan 0.000 0.542 116 V N 1.097 121.023 119.914 0.020 0.000 2.490 116 V HA -0.118 3.899 4.120 -0.173 0.000 0.250 116 V C 2.642 178.756 176.094 0.034 0.000 1.061 116 V CA 2.534 64.852 62.300 0.029 0.000 1.064 116 V CB -0.937 30.897 31.823 0.018 0.000 0.670 116 V HN 1.088 nan 8.190 nan 0.000 0.461 117 E N -0.672 119.544 120.200 0.026 0.000 2.058 117 E HA -0.246 4.000 4.350 -0.173 0.000 0.194 117 E C 2.118 178.741 176.600 0.038 0.000 0.997 117 E CA 2.070 58.486 56.400 0.025 0.000 0.801 117 E CB -0.258 29.454 29.700 0.019 0.000 0.746 117 E HN 0.661 nan 8.360 nan 0.000 0.450 118 T N 0.762 115.342 114.554 0.045 0.000 2.777 118 T HA -0.148 4.098 4.350 -0.173 0.000 0.266 118 T C 1.820 176.583 174.700 0.105 0.000 1.040 118 T CA 1.412 63.550 62.100 0.063 0.000 1.141 118 T CB -0.156 68.744 68.868 0.052 0.000 0.868 118 T HN 0.284 nan 8.240 nan 0.000 0.444 119 Q N 0.278 120.152 119.800 0.123 0.000 2.084 119 Q HA -0.063 4.173 4.340 -0.173 0.000 0.202 119 Q C 2.559 178.621 176.000 0.104 0.000 0.978 119 Q CA 1.086 57.007 55.803 0.197 0.000 0.844 119 Q CB -0.395 28.465 28.738 0.203 0.000 0.898 119 Q HN 0.336 nan 8.270 nan 0.000 0.426 120 V N 1.070 121.021 119.914 0.062 0.000 2.295 120 V HA -0.302 3.715 4.120 -0.173 0.000 0.246 120 V C 2.294 178.406 176.094 0.031 0.000 1.049 120 V CA 1.929 64.248 62.300 0.031 0.000 1.024 120 V CB -0.999 30.836 31.823 0.020 0.000 0.648 120 V HN 0.418 nan 8.190 nan 0.000 0.447 121 A N -0.627 122.218 122.820 0.041 0.000 1.902 121 A HA -0.243 3.974 4.320 -0.173 0.000 0.217 121 A C 2.185 179.796 177.584 0.044 0.000 1.181 121 A CA 1.979 54.038 52.037 0.036 0.000 0.623 121 A CB -0.418 18.604 19.000 0.036 0.000 0.818 121 A HN 0.647 nan 8.150 nan 0.000 0.443 122 E N -0.406 119.840 120.200 0.077 0.000 2.028 122 E HA -0.061 4.185 4.350 -0.173 0.000 0.190 122 E C 2.028 178.661 176.600 0.055 0.000 0.984 122 E CA 1.034 57.491 56.400 0.095 0.000 0.800 122 E CB -0.226 29.596 29.700 0.203 0.000 0.758 122 E HN 0.595 nan 8.360 nan 0.000 0.448 123 L N 0.826 122.056 121.223 0.011 0.000 2.044 123 L HA -0.140 4.096 4.340 -0.173 0.000 0.205 123 L C 2.336 179.205 176.870 -0.002 0.000 1.075 123 L CA 0.539 55.361 54.840 -0.030 0.000 0.747 123 L CB -0.210 41.785 42.059 -0.107 0.000 0.903 123 L HN 0.190 nan 8.230 nan 0.000 0.435 124 I N -0.179 120.388 120.570 -0.005 0.000 2.406 124 I HA -0.073 3.994 4.170 -0.173 0.000 0.249 124 I C 2.619 178.734 176.117 -0.003 0.000 1.122 124 I CA 1.341 62.633 61.300 -0.013 0.000 1.431 124 I CB -1.935 36.055 38.000 -0.017 0.000 1.087 124 I HN 0.200 nan 8.210 nan 0.000 0.424 125 G N 1.529 110.334 108.800 0.008 0.000 2.453 125 G HA2 -0.283 3.573 3.960 -0.173 0.000 0.215 125 G HA3 -0.283 3.573 3.960 -0.173 0.000 0.215 125 G C 1.758 176.664 174.900 0.010 0.000 1.201 125 G CA 1.909 47.015 45.100 0.011 0.000 0.784 125 G HN 0.459 nan 8.290 nan 0.000 0.545 126 T N -0.953 113.611 114.554 0.017 0.000 2.777 126 T HA -0.074 4.172 4.350 -0.173 0.000 0.266 126 T C 2.042 176.753 174.700 0.019 0.000 1.040 126 T CA 1.406 63.519 62.100 0.021 0.000 1.141 126 T CB -0.273 68.628 68.868 0.055 0.000 0.868 126 T HN 0.201 nan 8.240 nan 0.000 0.444 127 N N 1.212 119.921 118.700 0.015 0.000 2.446 127 N HA 0.283 4.919 4.740 -0.173 0.000 0.179 127 N C 1.581 177.077 175.510 -0.024 0.000 1.054 127 N CA 1.048 54.092 53.050 -0.009 0.000 0.905 127 N CB 0.262 38.721 38.487 -0.048 0.000 0.973 127 N HN 0.671 nan 8.380 nan 0.000 0.448 128 A N -0.104 122.709 122.820 -0.010 0.000 1.773 128 A HA 0.203 4.420 4.320 -0.173 0.000 0.210 128 A C 1.616 179.225 177.584 0.042 0.000 1.775 128 A CA -0.124 51.911 52.037 -0.002 0.000 1.157 128 A CB 0.103 19.084 19.000 -0.031 0.000 1.119 128 A HN -0.040 nan 8.150 nan 0.000 0.501 129 I N 1.266 121.859 120.570 0.037 0.000 2.286 129 I HA -0.087 3.979 4.170 -0.173 0.000 0.245 129 I C 2.860 179.062 176.117 0.142 0.000 1.104 129 I CA 1.681 63.039 61.300 0.096 0.000 1.397 129 I CB -1.708 36.325 38.000 0.055 0.000 1.072 129 I HN 0.344 nan 8.210 nan 0.000 0.417 130 A N 1.716 124.571 122.820 0.058 0.000 1.902 130 A HA -0.106 4.111 4.320 -0.173 0.000 0.217 130 A C 0.252 177.842 177.584 0.009 0.000 1.181 130 A CA 1.619 53.666 52.037 0.016 0.000 0.623 130 A CB -1.986 16.994 19.000 -0.033 0.000 0.818 130 A HN 0.268 nan 8.150 nan 0.000 0.443 131 P HA -0.175 nan 4.420 nan 0.000 0.215 131 P C 1.485 178.809 177.300 0.040 0.000 1.153 131 P CA 1.204 64.308 63.100 0.005 0.000 0.853 131 P CB -0.162 31.543 31.700 0.008 0.000 0.788 132 F N 0.108 120.033 119.950 -0.042 0.000 2.102 132 F HA -0.162 4.260 4.527 -0.174 0.000 0.298 132 F C 1.881 177.667 175.800 -0.023 0.000 1.105 132 F CA 1.545 59.526 58.000 -0.031 0.000 1.239 132 F CB -0.979 38.005 39.000 -0.026 0.000 0.991 132 F HN -0.251 nan 8.300 nan 0.000 0.474 133 L N -0.151 120.958 121.223 -0.189 0.000 2.056 133 L HA -0.184 4.052 4.340 -0.173 0.000 0.207 133 L C 2.511 179.262 176.870 -0.198 0.000 1.078 133 L CA 0.983 55.655 54.840 -0.281 0.000 0.749 133 L CB -0.760 41.263 42.059 -0.062 0.000 0.901 133 L HN 0.225 nan 8.230 nan 0.000 0.433 134 L N -0.737 120.418 121.223 -0.112 0.000 2.042 134 L HA -0.224 4.013 4.340 -0.173 0.000 0.210 134 L C 2.622 179.463 176.870 -0.049 0.000 1.076 134 L CA 1.513 56.313 54.840 -0.066 0.000 0.749 134 L CB -0.837 41.182 42.059 -0.066 0.000 0.893 134 L HN 0.263 nan 8.230 nan 0.000 0.432 135 T N -0.490 113.999 114.554 -0.108 0.000 2.708 135 T HA -0.202 4.044 4.350 -0.173 0.000 0.266 135 T C 1.941 176.589 174.700 -0.086 0.000 1.037 135 T CA 1.434 63.480 62.100 -0.091 0.000 1.146 135 T CB -0.168 68.637 68.868 -0.105 0.000 0.865 135 T HN 0.218 nan 8.240 nan 0.000 0.435 136 M N 0.998 120.449 119.600 -0.248 0.000 2.065 136 M HA -0.126 4.251 4.480 -0.173 0.000 0.259 136 M C 2.692 178.916 176.300 -0.126 0.000 1.069 136 M CA 1.501 56.654 55.300 -0.246 0.000 1.110 136 M CB -0.519 31.846 32.600 -0.391 0.000 1.328 136 M HN 0.156 nan 8.290 nan 0.000 0.405 137 S N 0.166 115.813 115.700 -0.089 0.000 2.368 137 S HA -0.125 4.241 4.470 -0.173 0.000 0.224 137 S C 1.606 176.222 174.600 0.025 0.000 1.029 137 S CA 1.136 59.311 58.200 -0.041 0.000 0.988 137 S CB -0.482 62.704 63.200 -0.022 0.000 0.838 137 S HN 0.418 nan 8.310 nan 0.000 0.462 138 F N 2.575 122.492 119.950 -0.056 0.000 2.095 138 F HA -0.179 4.247 4.527 -0.168 0.000 0.298 138 F C 2.333 178.112 175.800 -0.035 0.000 1.104 138 F CA 1.344 59.343 58.000 -0.002 0.000 1.232 138 F CB -0.614 38.377 39.000 -0.015 0.000 0.987 138 F HN 0.185 nan 8.300 nan 0.000 0.475 139 A N -0.418 122.458 122.820 0.093 0.000 1.930 139 A HA -0.226 3.991 4.320 -0.173 0.000 0.217 139 A C 2.057 179.501 177.584 -0.233 0.000 1.175 139 A CA 1.619 53.594 52.037 -0.104 0.000 0.627 139 A CB -0.960 17.958 19.000 -0.137 0.000 0.815 139 A HN 0.533 nan 8.150 nan 0.000 0.443 140 Q N -0.285 119.406 119.800 -0.181 0.000 2.124 140 Q HA -0.106 4.130 4.340 -0.173 0.000 0.202 140 Q C 2.059 177.943 176.000 -0.194 0.000 0.977 140 Q CA 1.422 57.117 55.803 -0.180 0.000 0.850 140 Q CB -0.186 28.467 28.738 -0.142 0.000 0.901 140 Q HN 0.463 nan 8.270 nan 0.000 0.429 141 R N 0.048 120.415 120.500 -0.223 0.000 2.235 141 R HA 0.021 4.257 4.340 -0.173 0.000 0.213 141 R C 0.444 176.605 176.300 -0.231 0.000 1.059 141 R CA 0.354 56.271 56.100 -0.306 0.000 0.997 141 R CB -0.016 30.056 30.300 -0.380 0.000 0.884 141 R HN 0.397 nan 8.270 nan 0.000 0.462 153 N N 1.831 120.560 118.700 0.048 0.000 2.725 153 N HA 0.380 5.017 4.740 -0.173 0.000 0.248 153 N C -1.465 174.106 175.510 0.102 0.000 1.402 153 N CA -0.373 52.713 53.050 0.061 0.000 0.766 153 N CB 0.295 38.809 38.487 0.046 0.000 1.223 153 N HN 0.724 nan 8.380 nan 0.000 0.515 154 L N 1.430 122.727 121.223 0.123 0.000 2.305 154 L HA 0.618 4.854 4.340 -0.173 0.000 0.281 154 L C 0.454 177.424 176.870 0.166 0.000 1.085 154 L CA -0.425 54.542 54.840 0.211 0.000 0.813 154 L CB 1.194 43.402 42.059 0.248 0.000 1.157 154 L HN 0.559 nan 8.230 nan 0.000 0.436 155 S N 3.249 119.028 115.700 0.131 0.000 2.588 155 S HA 0.718 5.084 4.470 -0.173 0.000 0.269 155 S C -1.106 173.360 174.600 -0.223 0.000 1.157 155 S CA -0.900 57.282 58.200 -0.029 0.000 0.824 155 S CB 1.593 64.767 63.200 -0.042 0.000 1.126 155 S HN 0.416 nan 8.310 nan 0.000 0.464 156 I N 1.425 121.844 120.570 -0.251 0.000 2.509 156 I HA 0.617 4.683 4.170 -0.173 0.000 0.293 156 I C -1.165 174.841 176.117 -0.185 0.000 1.020 156 I CA -1.149 59.961 61.300 -0.318 0.000 1.088 156 I CB 2.225 40.013 38.000 -0.352 0.000 1.267 156 I HN 0.520 nan 8.210 nan 0.000 0.430 157 V N 5.044 124.858 119.914 -0.166 0.000 2.444 157 V HA 0.401 4.418 4.120 -0.173 0.000 0.294 157 V C -0.479 175.556 176.094 -0.099 0.000 1.022 157 V CA -0.797 61.435 62.300 -0.113 0.000 0.850 157 V CB 1.719 33.484 31.823 -0.097 0.000 0.992 157 V HN 0.623 nan 8.190 nan 0.000 0.426 158 N N 4.325 122.979 118.700 -0.078 0.000 2.421 158 N HA 0.431 5.067 4.740 -0.173 0.000 0.285 158 N C -0.852 174.626 175.510 -0.054 0.000 1.027 158 N CA -0.578 52.433 53.050 -0.065 0.000 0.918 158 N CB 2.135 40.587 38.487 -0.059 0.000 1.152 158 N HN 0.420 nan 8.380 nan 0.000 0.485 159 L N 2.604 123.798 121.223 -0.047 0.000 2.283 159 L HA 0.254 4.490 4.340 -0.173 0.000 0.287 159 L C 0.673 177.515 176.870 -0.047 0.000 1.073 159 L CA -0.060 54.755 54.840 -0.042 0.000 0.822 159 L CB -0.225 41.814 42.059 -0.034 0.000 1.186 159 L HN 0.555 nan 8.230 nan 0.000 0.436 160 C N 2.486 121.753 119.300 -0.056 0.000 2.123 160 C HA 0.544 4.901 4.460 -0.173 0.000 0.304 160 C C 0.411 175.359 174.990 -0.069 0.000 2.981 160 C CA -0.436 58.538 59.018 -0.073 0.000 1.895 160 C CB 1.559 29.252 27.740 -0.078 0.000 2.561 160 C HN 0.789 nan 8.230 nan 0.000 0.336 161 D N -1.336 119.015 120.400 -0.082 0.000 2.738 161 D HA 0.360 4.896 4.640 -0.173 0.000 0.218 161 D C 0.092 176.351 176.300 -0.068 0.000 1.345 161 D CA -0.118 53.843 54.000 -0.064 0.000 0.943 161 D CB 1.456 42.242 40.800 -0.022 0.000 1.514 161 D HN 0.531 nan 8.370 nan 0.000 0.585 162 A N 3.777 126.565 122.820 -0.054 0.000 2.125 162 A HA -0.071 4.146 4.320 -0.173 0.000 0.219 162 A C 1.467 179.038 177.584 -0.022 0.000 1.156 162 A CA 0.895 52.909 52.037 -0.039 0.000 0.671 162 A CB -0.165 18.819 19.000 -0.028 0.000 0.794 162 A HN 0.548 nan 8.150 nan 0.000 0.459 163 M N 0.378 119.971 119.600 -0.012 0.000 2.549 163 M HA 0.080 4.456 4.480 -0.173 0.000 0.273 163 M C 1.591 177.918 176.300 0.045 0.000 1.213 163 M CA 0.195 55.512 55.300 0.028 0.000 0.976 163 M CB -0.431 32.195 32.600 0.044 0.000 1.457 163 M HN 0.368 nan 8.290 nan 0.000 0.485 164 V N -1.785 118.121 119.914 -0.014 0.000 2.594 164 V HA -0.148 3.868 4.120 -0.173 0.000 0.253 164 V C 1.185 177.361 176.094 0.136 0.000 1.069 164 V CA 1.714 63.999 62.300 -0.026 0.000 1.082 164 V CB -0.619 30.968 31.823 -0.394 0.000 0.680 164 V HN 0.265 nan 8.190 nan 0.000 0.469 165 D N -0.059 120.398 120.400 0.095 0.000 2.339 165 D HA 0.118 4.654 4.640 -0.173 0.000 0.217 165 D C 0.802 177.171 176.300 0.115 0.000 1.050 165 D CA 0.462 54.544 54.000 0.138 0.000 0.856 165 D CB 0.370 41.229 40.800 0.097 0.000 0.922 165 D HN 0.623 nan 8.370 nan 0.000 0.518 166 Q N 0.879 120.744 119.800 0.109 0.000 3.048 166 Q HA 0.210 4.446 4.340 -0.173 0.000 0.337 166 Q C -2.485 173.595 176.000 0.132 0.000 0.845 166 Q CA -1.224 54.645 55.803 0.110 0.000 0.942 166 Q CB 2.244 31.040 28.738 0.096 0.000 1.454 166 Q HN 0.079 nan 8.270 nan 0.000 0.392 167 P HA 0.122 nan 4.420 nan 0.000 0.276 167 P C -0.218 177.188 177.300 0.176 0.000 1.252 167 P CA -0.437 62.767 63.100 0.173 0.000 0.802 167 P CB 0.959 32.785 31.700 0.209 0.000 1.035 168 C N 1.827 121.212 119.300 0.141 0.000 2.642 168 C HA 0.121 4.477 4.460 -0.173 0.000 0.420 168 C C 1.251 176.420 174.990 0.298 0.000 1.349 168 C CA -0.222 58.880 59.018 0.139 0.000 1.821 168 C CB -1.338 26.245 27.740 -0.262 0.000 2.637 168 C HN 0.584 nan 8.230 nan 0.000 0.605 169 M N 4.055 123.828 119.600 0.288 0.000 2.260 169 M HA 0.356 4.733 4.480 -0.173 0.000 0.348 169 M C 0.956 177.457 176.300 0.335 0.000 1.342 169 M CA 1.225 56.680 55.300 0.258 0.000 1.040 169 M CB -0.511 32.202 32.600 0.187 0.000 1.810 169 M HN 1.220 nan 8.290 nan 0.000 0.453 170 A N 4.097 127.044 122.820 0.212 0.000 2.952 170 A HA -0.211 4.005 4.320 -0.173 0.000 0.252 170 A C 0.155 177.724 177.584 -0.025 0.000 1.323 170 A CA 1.190 53.273 52.037 0.076 0.000 0.957 170 A CB -2.727 16.269 19.000 -0.006 0.000 1.130 170 A HN 0.791 nan 8.150 nan 0.000 0.799 171 F N 0.578 120.560 119.950 0.054 0.000 2.963 171 F HA 0.321 4.746 4.527 -0.170 0.000 0.321 171 F C 1.702 177.575 175.800 0.122 0.000 1.234 171 F CA 0.665 58.706 58.000 0.069 0.000 1.296 171 F CB 0.315 39.374 39.000 0.098 0.000 0.981 171 F HN 0.172 nan 8.300 nan 0.000 0.507 172 S N 0.274 116.076 115.700 0.170 0.000 2.353 172 S HA -0.180 4.186 4.470 -0.173 0.000 0.222 172 S C 2.260 176.921 174.600 0.102 0.000 1.035 172 S CA 1.350 59.623 58.200 0.122 0.000 1.025 172 S CB -0.237 62.998 63.200 0.058 0.000 0.902 172 S HN 0.461 nan 8.310 nan 0.000 0.440 173 L N -0.199 121.065 121.223 0.069 0.000 2.046 173 L HA -0.141 4.095 4.340 -0.173 0.000 0.208 173 L C 2.356 179.262 176.870 0.060 0.000 1.077 173 L CA 1.602 56.464 54.840 0.037 0.000 0.747 173 L CB -0.551 41.509 42.059 0.003 0.000 0.896 173 L HN 0.384 nan 8.230 nan 0.000 0.432 174 Y N 0.880 121.195 120.300 0.025 0.000 2.128 174 Y HA -0.345 4.100 4.550 -0.175 0.000 0.284 174 Y C 2.478 178.458 175.900 0.133 0.000 1.154 174 Y CA 2.182 60.337 58.100 0.093 0.000 1.149 174 Y CB -0.524 38.081 38.460 0.242 0.000 0.976 174 Y HN 0.218 nan 8.280 nan 0.000 0.505 175 N N -0.323 118.420 118.700 0.072 0.000 2.166 175 N HA -0.213 4.423 4.740 -0.173 0.000 0.186 175 N C 1.849 177.382 175.510 0.039 0.000 1.019 175 N CA 1.556 54.622 53.050 0.027 0.000 0.856 175 N CB -0.172 38.446 38.487 0.219 0.000 0.993 175 N HN 0.462 nan 8.380 nan 0.000 0.426 176 M N 0.158 119.766 119.600 0.013 0.000 2.108 176 M HA -0.096 4.280 4.480 -0.173 0.000 0.261 176 M C 2.345 178.628 176.300 -0.028 0.000 1.066 176 M CA 1.753 57.049 55.300 -0.007 0.000 1.107 176 M CB -0.519 32.069 32.600 -0.021 0.000 1.356 176 M HN 0.215 nan 8.290 nan 0.000 0.406 177 G N 0.384 109.129 108.800 -0.093 0.000 2.446 177 G HA2 -0.198 3.658 3.960 -0.173 0.000 0.217 177 G HA3 -0.198 3.658 3.960 -0.173 0.000 0.217 177 G C 1.683 176.492 174.900 -0.152 0.000 1.168 177 G CA 0.798 45.827 45.100 -0.118 0.000 0.771 177 G HN 0.237 nan 8.290 nan 0.000 0.551 178 K N 0.111 120.344 120.400 -0.277 0.000 2.103 178 K HA -0.006 4.211 4.320 -0.173 0.000 0.204 178 K C 2.079 178.583 176.600 -0.161 0.000 1.052 178 K CA 0.655 56.783 56.287 -0.265 0.000 0.945 178 K CB -0.574 31.681 32.500 -0.409 0.000 0.722 178 K HN 0.442 nan 8.250 nan 0.000 0.443 179 H N 0.468 119.458 119.070 -0.132 0.000 2.353 179 H HA -0.051 4.404 4.556 -0.169 0.000 0.300 179 H C 1.929 177.215 175.328 -0.070 0.000 1.090 179 H CA 1.536 57.536 56.048 -0.080 0.000 1.327 179 H CB 0.143 29.869 29.762 -0.060 0.000 1.383 179 H HN 0.188 nan 8.280 nan 0.000 0.508 180 A N 1.083 123.930 122.820 0.045 0.000 1.940 180 A HA -0.158 4.059 4.320 -0.173 0.000 0.219 180 A C 2.465 180.035 177.584 -0.022 0.000 1.176 180 A CA 1.274 53.308 52.037 -0.005 0.000 0.631 180 A CB -0.705 18.275 19.000 -0.033 0.000 0.814 180 A HN 0.287 nan 8.150 nan 0.000 0.446 181 L N -0.192 121.006 121.223 -0.041 0.000 2.093 181 L HA -0.085 4.151 4.340 -0.173 0.000 0.208 181 L C 2.374 179.219 176.870 -0.042 0.000 1.085 181 L CA 1.616 56.431 54.840 -0.042 0.000 0.755 181 L CB -0.435 41.586 42.059 -0.064 0.000 0.904 181 L HN 0.161 nan 8.230 nan 0.000 0.435 182 V N -0.113 119.766 119.914 -0.058 0.000 2.295 182 V HA -0.229 3.787 4.120 -0.173 0.000 0.246 182 V C 2.614 178.695 176.094 -0.021 0.000 1.049 182 V CA 1.819 64.088 62.300 -0.052 0.000 1.024 182 V CB -1.635 30.140 31.823 -0.080 0.000 0.648 182 V HN 0.610 nan 8.190 nan 0.000 0.447 183 G N -0.084 108.712 108.800 -0.006 0.000 2.440 183 G HA2 -0.282 3.574 3.960 -0.173 0.000 0.218 183 G HA3 -0.282 3.574 3.960 -0.173 0.000 0.218 183 G C 1.593 176.496 174.900 0.005 0.000 1.154 183 G CA 1.254 46.355 45.100 0.001 0.000 0.767 183 G HN 0.449 nan 8.290 nan 0.000 0.552 184 L N 1.025 122.252 121.223 0.008 0.000 2.017 184 L HA -0.031 4.206 4.340 -0.173 0.000 0.208 184 L C 2.907 179.792 176.870 0.025 0.000 1.073 184 L CA 2.725 57.587 54.840 0.037 0.000 0.745 184 L CB -1.081 41.013 42.059 0.058 0.000 0.894 184 L HN 0.202 nan 8.230 nan 0.000 0.432 185 T N -0.547 114.008 114.554 0.000 0.000 2.665 185 T HA -0.260 3.987 4.350 -0.173 0.000 0.268 185 T C 1.816 176.513 174.700 -0.005 0.000 1.035 185 T CA 2.045 64.137 62.100 -0.012 0.000 1.151 185 T CB -0.262 68.590 68.868 -0.026 0.000 0.862 185 T HN 0.509 nan 8.240 nan 0.000 0.438 186 Q N 0.520 120.319 119.800 -0.001 0.000 2.016 186 Q HA -0.040 4.197 4.340 -0.173 0.000 0.200 186 Q C 2.838 178.846 176.000 0.012 0.000 0.978 186 Q CA 1.456 57.260 55.803 0.002 0.000 0.833 186 Q CB -0.219 28.520 28.738 0.003 0.000 0.895 186 Q HN 0.368 nan 8.270 nan 0.000 0.427 187 S N 0.659 116.372 115.700 0.021 0.000 2.368 187 S HA -0.162 4.204 4.470 -0.173 0.000 0.225 187 S C 2.022 176.650 174.600 0.046 0.000 1.030 187 S CA 1.118 59.339 58.200 0.035 0.000 0.999 187 S CB -0.265 62.962 63.200 0.044 0.000 0.844 187 S HN 0.493 nan 8.310 nan 0.000 0.459 188 A N 1.284 124.132 122.820 0.047 0.000 1.929 188 A HA 0.262 4.479 4.320 -0.173 0.000 0.216 188 A C 2.317 179.922 177.584 0.034 0.000 1.176 188 A CA 1.444 53.508 52.037 0.046 0.000 0.628 188 A CB -0.948 18.072 19.000 0.035 0.000 0.816 188 A HN 0.489 nan 8.150 nan 0.000 0.444 189 A N -0.042 122.787 122.820 0.015 0.000 1.883 189 A HA -0.098 4.119 4.320 -0.173 0.000 0.217 189 A C 2.181 179.774 177.584 0.014 0.000 1.186 189 A CA 1.567 53.607 52.037 0.005 0.000 0.624 189 A CB -0.632 18.360 19.000 -0.013 0.000 0.822 189 A HN 0.467 nan 8.150 nan 0.000 0.444 190 L N -1.125 120.108 121.223 0.017 0.000 2.017 190 L HA -0.208 4.028 4.340 -0.173 0.000 0.208 190 L C 2.738 179.633 176.870 0.041 0.000 1.073 190 L CA 2.040 56.892 54.840 0.019 0.000 0.745 190 L CB -0.342 41.729 42.059 0.020 0.000 0.894 190 L HN 0.616 nan 8.230 nan 0.000 0.432 191 E N -0.020 120.219 120.200 0.064 0.000 2.158 191 E HA -0.131 4.116 4.350 -0.173 0.000 0.191 191 E C 2.088 178.794 176.600 0.176 0.000 0.982 191 E CA 0.535 56.995 56.400 0.101 0.000 0.823 191 E CB 0.182 29.941 29.700 0.098 0.000 0.766 191 E HN 0.468 nan 8.360 nan 0.000 0.468 192 L N -0.007 121.312 121.223 0.161 0.000 2.567 192 L HA 0.230 4.466 4.340 -0.173 0.000 0.225 192 L C 2.318 179.325 176.870 0.229 0.000 1.119 192 L CA 0.263 55.256 54.840 0.256 0.000 0.871 192 L CB 0.004 42.149 42.059 0.142 0.000 1.036 192 L HN 0.138 nan 8.230 nan 0.000 0.459 193 A N 1.488 124.373 122.820 0.109 0.000 1.917 193 A HA -0.133 4.083 4.320 -0.173 0.000 0.219 193 A C -0.085 177.512 177.584 0.022 0.000 1.182 193 A CA 1.622 53.685 52.037 0.044 0.000 0.633 193 A CB -1.626 17.369 19.000 -0.008 0.000 0.819 193 A HN 0.280 nan 8.150 nan 0.000 0.448 194 P HA -0.108 nan 4.420 nan 0.000 0.222 194 P C 0.364 177.521 177.300 -0.238 0.000 1.147 194 P CA 0.935 63.932 63.100 -0.170 0.000 0.790 194 P CB -0.181 31.338 31.700 -0.301 0.000 0.780 195 Y N -1.535 118.774 120.300 0.014 0.000 2.490 195 Y HA 0.330 4.775 4.550 -0.174 0.000 0.281 195 Y C 1.856 177.773 175.900 0.027 0.000 1.174 195 Y CA 0.431 58.543 58.100 0.020 0.000 1.295 195 Y CB -0.603 37.873 38.460 0.028 0.000 1.062 195 Y HN -0.030 nan 8.280 nan 0.000 0.522 196 G N 1.132 110.011 108.800 0.132 0.000 2.160 196 G HA2 -0.310 3.546 3.960 -0.173 0.000 0.251 196 G HA3 -0.310 3.546 3.960 -0.173 0.000 0.251 196 G C -0.056 174.914 174.900 0.117 0.000 1.008 196 G CA 0.089 45.246 45.100 0.095 0.000 0.724 196 G HN 0.366 nan 8.290 nan 0.000 0.514 197 I N 1.055 121.718 120.570 0.155 0.000 2.307 197 I HA 0.354 4.420 4.170 -0.173 0.000 0.289 197 I C 0.981 177.146 176.117 0.081 0.000 1.021 197 I CA -0.732 60.662 61.300 0.157 0.000 1.224 197 I CB 0.825 38.960 38.000 0.227 0.000 1.376 197 I HN 0.032 nan 8.210 nan 0.000 0.470 198 R N 4.908 125.430 120.500 0.037 0.000 2.490 198 R HA 0.639 4.875 4.340 -0.173 0.000 0.278 198 R C -0.982 175.296 176.300 -0.037 0.000 1.069 198 R CA -0.624 55.469 56.100 -0.012 0.000 1.080 198 R CB 1.596 31.875 30.300 -0.034 0.000 1.030 198 R HN 0.337 nan 8.270 nan 0.000 0.491 199 V N 3.426 123.313 119.914 -0.044 0.000 2.524 199 V HA 0.346 4.363 4.120 -0.173 0.000 0.297 199 V C -0.571 175.491 176.094 -0.053 0.000 1.035 199 V CA -0.889 61.376 62.300 -0.060 0.000 0.867 199 V CB 1.450 33.247 31.823 -0.044 0.000 1.004 199 V HN 0.801 nan 8.190 nan 0.000 0.426 200 N N 2.119 120.782 118.700 -0.061 0.000 2.697 200 N HA 0.782 5.419 4.740 -0.173 0.000 0.272 200 N C -0.319 175.163 175.510 -0.045 0.000 1.381 200 N CA -0.377 52.646 53.050 -0.045 0.000 0.797 200 N CB 2.851 41.313 38.487 -0.041 0.000 1.523 200 N HN 0.790 nan 8.380 nan 0.000 0.518 201 G N -0.611 108.171 108.800 -0.030 0.000 2.574 201 G HA2 0.603 4.459 3.960 -0.173 0.000 0.299 201 G HA3 0.603 4.459 3.960 -0.173 0.000 0.299 201 G C -1.459 173.431 174.900 -0.017 0.000 1.298 201 G CA -0.330 44.750 45.100 -0.033 0.000 0.952 201 G HN 0.247 nan 8.290 nan 0.000 0.477 202 V N 0.428 120.327 119.914 -0.024 0.000 2.483 202 V HA 0.691 4.707 4.120 -0.173 0.000 0.297 202 V C 0.087 176.162 176.094 -0.032 0.000 1.027 202 V CA -0.713 61.578 62.300 -0.016 0.000 0.855 202 V CB 1.556 33.373 31.823 -0.011 0.000 0.995 202 V HN 1.168 nan 8.190 nan 0.000 0.424 203 A N 7.315 130.116 122.820 -0.032 0.000 2.508 203 A HA 0.816 5.032 4.320 -0.173 0.000 0.336 203 A C -2.715 174.841 177.584 -0.046 0.000 1.360 203 A CA -1.631 50.379 52.037 -0.045 0.000 0.841 203 A CB 0.441 19.413 19.000 -0.047 0.000 1.136 203 A HN 0.591 nan 8.150 nan 0.000 0.489 204 P HA 0.251 nan 4.420 nan 0.000 0.272 204 P C 0.998 178.252 177.300 -0.076 0.000 1.230 204 P CA 0.281 63.341 63.100 -0.068 0.000 0.788 204 P CB 1.180 32.827 31.700 -0.088 0.000 0.949 205 G N 0.425 109.184 108.800 -0.069 0.000 2.548 205 G HA2 0.200 4.056 3.960 -0.173 0.000 0.221 205 G HA3 0.200 4.056 3.960 -0.173 0.000 0.221 205 G C -0.546 174.279 174.900 -0.124 0.000 1.796 205 G CA 0.094 45.155 45.100 -0.065 0.000 0.889 205 G HN 0.437 nan 8.290 nan 0.000 0.599 206 V N 0.866 120.724 119.914 -0.093 0.000 2.409 206 V HA 0.599 4.615 4.120 -0.173 0.000 0.291 206 V C 0.190 176.222 176.094 -0.103 0.000 1.020 206 V CA -0.285 61.924 62.300 -0.150 0.000 0.848 206 V CB 1.162 32.930 31.823 -0.093 0.000 0.990 206 V HN 0.546 nan 8.190 nan 0.000 0.430 207 S N 4.508 120.127 115.700 -0.135 0.000 3.831 207 S HA 0.612 4.979 4.470 -0.173 0.000 0.222 207 S C -0.094 174.446 174.600 -0.099 0.000 1.036 207 S CA -0.659 57.484 58.200 -0.095 0.000 1.519 207 S CB 0.483 63.629 63.200 -0.091 0.000 1.039 207 S HN 0.510 nan 8.310 nan 0.000 0.690 208 L N 3.040 124.212 121.223 -0.085 0.000 2.559 208 L HA 0.141 4.378 4.340 -0.173 0.000 0.274 208 L C -0.219 176.597 176.870 -0.091 0.000 1.205 208 L CA -0.491 54.309 54.840 -0.067 0.000 0.907 208 L CB -0.029 42.000 42.059 -0.050 0.000 1.153 208 L HN 0.452 nan 8.230 nan 0.000 0.490 209 L N 4.947 126.129 121.223 -0.067 0.000 2.453 209 L HA 0.374 4.610 4.340 -0.173 0.000 0.261 209 L C -1.742 175.105 176.870 -0.037 0.000 1.179 209 L CA -1.566 53.231 54.840 -0.071 0.000 0.813 209 L CB -0.087 41.953 42.059 -0.032 0.000 1.110 209 L HN 0.370 nan 8.230 nan 0.000 0.466 210 P HA 0.079 nan 4.420 nan 0.000 0.272 210 P C 1.110 178.421 177.300 0.019 0.000 1.230 210 P CA -0.467 62.639 63.100 0.011 0.000 0.788 210 P CB 0.512 32.240 31.700 0.046 0.000 0.949 211 V N -0.234 119.692 119.914 0.021 0.000 2.392 211 V HA -0.261 3.755 4.120 -0.173 0.000 0.249 211 V C 1.908 178.018 176.094 0.025 0.000 1.059 211 V CA 2.173 64.485 62.300 0.019 0.000 1.051 211 V CB -2.197 29.636 31.823 0.017 0.000 0.658 211 V HN 0.529 nan 8.190 nan 0.000 0.455 212 A N -0.255 122.585 122.820 0.034 0.000 2.119 212 A HA 0.206 4.423 4.320 -0.173 0.000 0.217 212 A C 1.512 179.122 177.584 0.043 0.000 1.153 212 A CA 1.086 53.145 52.037 0.036 0.000 0.692 212 A CB -0.436 18.588 19.000 0.041 0.000 0.799 212 A HN 0.683 nan 8.150 nan 0.000 0.458 213 M N 0.762 120.391 119.600 0.048 0.000 2.211 213 M HA 0.448 4.825 4.480 -0.173 0.000 0.356 213 M C 0.579 176.911 176.300 0.054 0.000 1.216 213 M CA -0.190 55.146 55.300 0.061 0.000 1.134 213 M CB 0.787 33.428 32.600 0.069 0.000 1.564 213 M HN 0.251 nan 8.290 nan 0.000 0.463 214 G N 2.441 111.276 108.800 0.058 0.000 2.569 214 G HA2 0.077 3.933 3.960 -0.173 0.000 0.249 214 G HA3 0.077 3.933 3.960 -0.173 0.000 0.249 214 G C 0.287 175.219 174.900 0.054 0.000 1.216 214 G CA -0.369 44.760 45.100 0.048 0.000 0.845 214 G HN 0.944 nan 8.290 nan 0.000 0.568 215 E N 0.000 120.226 120.200 0.042 0.000 2.118 215 E HA -0.185 4.062 4.350 -0.173 0.000 0.195 215 E C 2.122 178.751 176.600 0.049 0.000 0.992 215 E CA 1.881 58.306 56.400 0.042 0.000 0.804 215 E CB -0.079 29.639 29.700 0.030 0.000 0.741 215 E HN 0.739 nan 8.360 nan 0.000 0.458 216 E N 0.121 120.347 120.200 0.043 0.000 2.085 216 E HA -0.274 3.972 4.350 -0.173 0.000 0.194 216 E C 2.022 178.656 176.600 0.055 0.000 0.994 216 E CA 1.419 57.842 56.400 0.039 0.000 0.801 216 E CB -0.139 29.578 29.700 0.029 0.000 0.743 216 E HN 0.408 nan 8.360 nan 0.000 0.453 217 E N 0.285 120.534 120.200 0.080 0.000 2.106 217 E HA -0.192 4.054 4.350 -0.173 0.000 0.192 217 E C 1.941 178.666 176.600 0.209 0.000 0.984 217 E CA 1.016 57.495 56.400 0.132 0.000 0.806 217 E CB 0.148 29.939 29.700 0.152 0.000 0.750 217 E HN 0.158 nan 8.360 nan 0.000 0.458 218 K N 0.477 120.975 120.400 0.163 0.000 2.032 218 K HA -0.169 4.048 4.320 -0.173 0.000 0.209 218 K C 1.839 178.537 176.600 0.164 0.000 1.048 218 K CA 1.561 57.950 56.287 0.170 0.000 0.927 218 K CB -0.101 32.456 32.500 0.094 0.000 0.712 218 K HN 0.143 nan 8.250 nan 0.000 0.441 219 D N 0.758 121.217 120.400 0.098 0.000 2.178 219 D HA -0.153 4.383 4.640 -0.173 0.000 0.201 219 D C 1.751 178.077 176.300 0.043 0.000 0.980 219 D CA 0.979 55.017 54.000 0.064 0.000 0.842 219 D CB -0.032 40.789 40.800 0.035 0.000 0.948 219 D HN 0.184 nan 8.370 nan 0.000 0.472 220 K N -0.311 120.102 120.400 0.020 0.000 2.063 220 K HA -0.178 4.039 4.320 -0.173 0.000 0.208 220 K C 2.088 178.591 176.600 -0.162 0.000 1.048 220 K CA 1.174 57.404 56.287 -0.095 0.000 0.928 220 K CB -0.177 32.230 32.500 -0.155 0.000 0.713 220 K HN 0.160 nan 8.250 nan 0.000 0.442 221 W N 0.878 122.176 121.300 -0.003 0.000 2.409 221 W HA -0.018 4.539 4.660 -0.172 0.000 0.299 221 W C 2.411 178.921 176.519 -0.016 0.000 1.203 221 W CA 0.879 58.218 57.345 -0.011 0.000 1.298 221 W CB -0.060 29.392 29.460 -0.013 0.000 1.127 221 W HN 0.062 nan 8.180 nan 0.000 0.528 222 R N 0.207 120.829 120.500 0.203 0.000 2.091 222 R HA -0.131 4.105 4.340 -0.173 0.000 0.238 222 R C 2.083 178.418 176.300 0.058 0.000 1.136 222 R CA 1.511 57.678 56.100 0.112 0.000 0.959 222 R CB -0.509 29.837 30.300 0.077 0.000 0.856 222 R HN 0.155 nan 8.270 nan 0.000 0.437 223 R N 0.735 121.250 120.500 0.025 0.000 2.241 223 R HA -0.104 4.133 4.340 -0.173 0.000 0.224 223 R C 1.751 178.038 176.300 -0.022 0.000 1.101 223 R CA 1.064 57.159 56.100 -0.008 0.000 0.995 223 R CB -0.038 30.243 30.300 -0.032 0.000 0.870 223 R HN 0.248 nan 8.270 nan 0.000 0.463 224 K N 0.220 120.609 120.400 -0.018 0.000 2.366 224 K HA 0.033 4.249 4.320 -0.173 0.000 0.198 224 K C 0.326 176.927 176.600 0.002 0.000 1.044 224 K CA 0.428 56.699 56.287 -0.027 0.000 0.973 224 K CB 0.380 32.864 32.500 -0.027 0.000 0.767 224 K HN -0.069 nan 8.250 nan 0.000 0.475 225 V N 3.208 123.137 119.914 0.025 0.000 2.408 225 V HA 0.050 4.067 4.120 -0.173 0.000 0.267 225 V C -1.718 174.378 176.094 0.003 0.000 1.047 225 V CA -1.287 61.028 62.300 0.024 0.000 0.937 225 V CB 1.099 32.944 31.823 0.036 0.000 0.999 225 V HN 0.004 nan 8.190 nan 0.000 0.472 226 P HA -0.104 nan 4.420 nan 0.000 0.215 226 P C 0.602 177.897 177.300 -0.009 0.000 1.153 226 P CA 0.644 63.736 63.100 -0.013 0.000 0.853 226 P CB 0.204 31.894 31.700 -0.017 0.000 0.788 227 L N -0.276 120.943 121.223 -0.005 0.000 2.387 227 L HA 0.444 4.681 4.340 -0.173 0.000 0.267 227 L C 1.081 177.950 176.870 -0.003 0.000 1.197 227 L CA 0.403 55.239 54.840 -0.006 0.000 1.070 227 L CB -1.202 40.852 42.059 -0.008 0.000 1.349 227 L HN 0.286 nan 8.230 nan 0.000 0.422 228 G N 2.408 111.206 108.800 -0.003 0.000 2.175 228 G HA2 -0.272 3.584 3.960 -0.173 0.000 0.244 228 G HA3 -0.272 3.584 3.960 -0.173 0.000 0.244 228 G C 0.572 175.474 174.900 0.003 0.000 0.982 228 G CA -0.068 45.031 45.100 -0.001 0.000 0.641 228 G HN 0.537 nan 8.290 nan 0.000 0.527 229 R N -1.495 119.008 120.500 0.005 0.000 3.333 229 R HA -0.189 4.047 4.340 -0.173 0.000 0.256 229 R C 0.401 176.712 176.300 0.019 0.000 1.010 229 R CA 1.835 57.941 56.100 0.011 0.000 0.680 229 R CB -1.599 28.703 30.300 0.004 0.000 1.102 229 R HN 0.925 nan 8.270 nan 0.000 0.440 230 R N 0.783 121.295 120.500 0.021 0.000 2.739 230 R HA 0.207 4.443 4.340 -0.173 0.000 0.271 230 R C -0.577 175.737 176.300 0.022 0.000 1.010 230 R CA -0.779 55.335 56.100 0.023 0.000 0.897 230 R CB 1.061 31.368 30.300 0.012 0.000 1.236 230 R HN 0.200 nan 8.270 nan 0.000 0.466 231 E N 2.541 122.754 120.200 0.020 0.000 2.374 231 E HA 0.364 4.610 4.350 -0.173 0.000 0.260 231 E C -0.745 175.850 176.600 -0.009 0.000 1.101 231 E CA -0.378 56.025 56.400 0.005 0.000 0.907 231 E CB 0.965 30.661 29.700 -0.007 0.000 1.014 231 E HN 0.620 nan 8.360 nan 0.000 0.427 232 A N 2.508 125.315 122.820 -0.021 0.000 2.511 232 A HA 0.210 4.426 4.320 -0.173 0.000 0.242 232 A C 0.620 178.189 177.584 -0.024 0.000 1.069 232 A CA 0.175 52.198 52.037 -0.023 0.000 0.763 232 A CB -0.215 18.766 19.000 -0.031 0.000 1.001 232 A HN 0.742 nan 8.150 nan 0.000 0.498 233 S N 1.982 117.671 115.700 -0.018 0.000 2.584 233 S HA 0.394 4.760 4.470 -0.173 0.000 0.270 233 S C 1.340 175.927 174.600 -0.021 0.000 1.346 233 S CA -0.130 58.060 58.200 -0.017 0.000 1.018 233 S CB 0.991 64.185 63.200 -0.011 0.000 0.899 233 S HN 1.642 nan 8.310 nan 0.000 0.542 234 A N 0.819 123.627 122.820 -0.020 0.000 1.940 234 A HA -0.127 4.089 4.320 -0.173 0.000 0.219 234 A C 2.147 179.723 177.584 -0.014 0.000 1.176 234 A CA 1.736 53.761 52.037 -0.020 0.000 0.631 234 A CB -1.154 17.836 19.000 -0.017 0.000 0.814 234 A HN 1.016 nan 8.150 nan 0.000 0.446 235 E N -0.397 119.798 120.200 -0.009 0.000 2.110 235 E HA -0.256 3.990 4.350 -0.173 0.000 0.193 235 E C 2.148 178.745 176.600 -0.005 0.000 0.988 235 E CA 1.346 57.744 56.400 -0.004 0.000 0.804 235 E CB -0.145 29.555 29.700 -0.001 0.000 0.745 235 E HN 0.780 nan 8.360 nan 0.000 0.458 236 Q N -0.103 119.692 119.800 -0.009 0.000 2.124 236 Q HA -0.169 4.068 4.340 -0.173 0.000 0.202 236 Q C 2.217 178.210 176.000 -0.011 0.000 0.977 236 Q CA 1.141 56.937 55.803 -0.011 0.000 0.850 236 Q CB 0.022 28.751 28.738 -0.015 0.000 0.901 236 Q HN 0.366 nan 8.270 nan 0.000 0.429 237 I N 0.642 121.202 120.570 -0.016 0.000 2.179 237 I HA -0.216 3.850 4.170 -0.173 0.000 0.242 237 I C 2.365 178.477 176.117 -0.008 0.000 1.088 237 I CA 1.337 62.627 61.300 -0.017 0.000 1.357 237 I CB -1.637 36.346 38.000 -0.028 0.000 1.051 237 I HN 0.118 nan 8.210 nan 0.000 0.409 238 A N 0.590 123.405 122.820 -0.008 0.000 1.940 238 A HA -0.232 3.984 4.320 -0.173 0.000 0.219 238 A C 1.996 179.586 177.584 0.010 0.000 1.176 238 A CA 1.945 53.979 52.037 -0.004 0.000 0.631 238 A CB -0.655 18.342 19.000 -0.005 0.000 0.814 238 A HN 0.368 nan 8.150 nan 0.000 0.446 239 D N 0.018 120.428 120.400 0.016 0.000 2.149 239 D HA -0.099 4.437 4.640 -0.173 0.000 0.198 239 D C 2.198 178.538 176.300 0.066 0.000 0.990 239 D CA 1.552 55.572 54.000 0.033 0.000 0.839 239 D CB -0.327 40.483 40.800 0.016 0.000 0.948 239 D HN 0.455 nan 8.370 nan 0.000 0.460 240 A N 0.398 123.250 122.820 0.054 0.000 1.929 240 A HA -0.085 4.132 4.320 -0.173 0.000 0.216 240 A C 2.531 180.188 177.584 0.120 0.000 1.176 240 A CA 0.891 52.987 52.037 0.099 0.000 0.628 240 A CB -0.557 18.474 19.000 0.052 0.000 0.816 240 A HN 0.135 nan 8.150 nan 0.000 0.444 241 V N 0.014 119.956 119.914 0.047 0.000 2.295 241 V HA -0.257 3.760 4.120 -0.173 0.000 0.246 241 V C 2.363 178.456 176.094 -0.002 0.000 1.049 241 V CA 1.998 64.301 62.300 0.005 0.000 1.024 241 V CB -0.735 31.069 31.823 -0.032 0.000 0.648 241 V HN 0.492 nan 8.190 nan 0.000 0.447 242 I N -0.509 120.074 120.570 0.021 0.000 2.286 242 I HA -0.206 3.861 4.170 -0.173 0.000 0.248 242 I C 2.157 178.316 176.117 0.069 0.000 1.115 242 I CA 1.344 62.658 61.300 0.023 0.000 1.392 242 I CB -0.858 37.166 38.000 0.041 0.000 1.065 242 I HN 0.352 nan 8.210 nan 0.000 0.418 243 F N 0.965 120.910 119.950 -0.007 0.000 2.095 243 F HA -0.225 4.299 4.527 -0.006 0.000 0.298 243 F C 2.217 178.019 175.800 0.005 0.000 1.104 243 F CA 1.750 59.752 58.000 0.003 0.000 1.232 243 F CB -0.575 38.425 39.000 0.001 0.000 0.987 243 F HN -0.030 nan 8.300 nan 0.000 0.475 244 L N 0.149 121.239 121.223 -0.221 0.000 2.141 244 L HA -0.149 4.088 4.340 -0.173 0.000 0.209 244 L C 2.456 179.179 176.870 -0.246 0.000 1.094 244 L CA 1.189 55.836 54.840 -0.321 0.000 0.763 244 L CB -0.715 41.283 42.059 -0.101 0.000 0.908 244 L HN 0.311 nan 8.230 nan 0.000 0.437 245 V N -3.679 116.142 119.914 -0.156 0.000 3.129 245 V HA 0.034 4.051 4.120 -0.173 0.000 0.259 245 V C 1.473 177.535 176.094 -0.052 0.000 1.116 245 V CA 0.393 62.636 62.300 -0.095 0.000 1.127 245 V CB -0.604 31.157 31.823 -0.104 0.000 0.742 245 V HN 0.406 nan 8.190 nan 0.000 0.474 246 S N 0.751 116.390 115.700 -0.101 0.000 2.624 246 S HA 0.498 4.865 4.470 -0.173 0.000 0.263 246 S C 1.476 176.029 174.600 -0.078 0.000 1.287 246 S CA 0.184 58.355 58.200 -0.049 0.000 0.990 246 S CB 0.896 64.080 63.200 -0.026 0.000 0.950 246 S HN 0.650 nan 8.310 nan 0.000 0.561 247 G N 0.281 109.066 108.800 -0.024 0.000 2.498 247 G HA2 -0.074 3.782 3.960 -0.173 0.000 0.219 247 G HA3 -0.074 3.782 3.960 -0.173 0.000 0.219 247 G C 1.164 176.050 174.900 -0.023 0.000 1.119 247 G CA 0.518 45.608 45.100 -0.017 0.000 0.766 247 G HN 0.710 nan 8.290 nan 0.000 0.552 248 S N 0.171 115.853 115.700 -0.029 0.000 2.603 248 S HA 0.263 4.629 4.470 -0.173 0.000 0.229 248 S C 1.754 176.303 174.600 -0.086 0.000 0.972 248 S CA 0.608 58.826 58.200 0.030 0.000 0.935 248 S CB 0.174 63.494 63.200 0.200 0.000 0.769 248 S HN 0.549 nan 8.310 nan 0.000 0.536 249 A N 1.149 123.801 122.820 -0.282 0.000 2.606 249 A HA 0.201 4.417 4.320 -0.173 0.000 0.290 249 A C 1.563 179.074 177.584 -0.121 0.000 1.174 249 A CA -0.449 51.379 52.037 -0.348 0.000 0.958 249 A CB -0.063 18.482 19.000 -0.759 0.000 1.194 249 A HN 0.489 nan 8.150 nan 0.000 0.526 250 Q N -1.369 118.412 119.800 -0.032 0.000 2.437 250 Q HA -0.127 4.109 4.340 -0.173 0.000 0.210 250 Q C 0.929 176.984 176.000 0.092 0.000 0.972 250 Q CA 1.287 57.101 55.803 0.019 0.000 0.903 250 Q CB -0.399 28.362 28.738 0.038 0.000 0.967 250 Q HN 0.653 nan 8.270 nan 0.000 0.486 251 Y N 0.859 121.146 120.300 -0.022 0.000 2.458 251 Y HA 0.374 4.816 4.550 -0.180 0.000 0.256 251 Y C 0.167 176.065 175.900 -0.004 0.000 1.159 251 Y CA -0.669 57.428 58.100 -0.004 0.000 1.261 251 Y CB 0.708 39.173 38.460 0.008 0.000 1.119 251 Y HN -0.030 nan 8.280 nan 0.000 0.524 252 I N 1.064 121.646 120.570 0.020 0.000 2.312 252 I HA 0.229 4.295 4.170 -0.173 0.000 0.291 252 I C 0.082 176.159 176.117 -0.067 0.000 1.031 252 I CA -0.007 61.286 61.300 -0.012 0.000 1.293 252 I CB 1.075 39.079 38.000 0.007 0.000 1.403 252 I HN -0.070 nan 8.210 nan 0.000 0.484 253 T N 3.618 118.123 114.554 -0.082 0.000 2.956 253 T HA 0.538 4.785 4.350 -0.173 0.000 0.312 253 T C 0.361 175.030 174.700 -0.051 0.000 1.151 253 T CA 0.302 62.360 62.100 -0.070 0.000 1.024 253 T CB 1.483 70.300 68.868 -0.085 0.000 1.140 253 T HN 0.942 nan 8.240 nan 0.000 0.473 254 G N 2.378 111.158 108.800 -0.035 0.000 2.143 254 G HA2 -0.197 3.659 3.960 -0.173 0.000 0.248 254 G HA3 -0.197 3.659 3.960 -0.173 0.000 0.248 254 G C 0.079 174.972 174.900 -0.013 0.000 0.991 254 G CA 0.391 45.477 45.100 -0.023 0.000 0.689 254 G HN 0.953 nan 8.290 nan 0.000 0.522 255 S N -0.301 115.394 115.700 -0.007 0.000 2.489 255 S HA 0.741 5.108 4.470 -0.173 0.000 0.291 255 S C 0.169 174.773 174.600 0.007 0.000 1.151 255 S CA -0.479 57.727 58.200 0.010 0.000 1.082 255 S CB 1.604 64.825 63.200 0.035 0.000 1.019 255 S HN 0.371 nan 8.310 nan 0.000 0.492 256 I N 3.355 123.928 120.570 0.005 0.000 2.382 256 I HA 0.388 4.454 4.170 -0.173 0.000 0.286 256 I C -0.716 175.405 176.117 0.008 0.000 1.002 256 I CA -0.404 60.895 61.300 -0.003 0.000 1.135 256 I CB 1.135 39.122 38.000 -0.022 0.000 1.288 256 I HN 0.448 nan 8.210 nan 0.000 0.448 257 I N 6.792 127.374 120.570 0.019 0.000 2.312 257 I HA 0.222 4.288 4.170 -0.173 0.000 0.291 257 I C 0.286 176.404 176.117 0.001 0.000 1.031 257 I CA -0.657 60.657 61.300 0.023 0.000 1.293 257 I CB 0.558 38.590 38.000 0.053 0.000 1.403 257 I HN 0.452 nan 8.210 nan 0.000 0.484 258 K N 5.210 125.605 120.400 -0.007 0.000 2.401 258 K HA 0.281 4.497 4.320 -0.173 0.000 0.278 258 K C -0.520 176.070 176.600 -0.017 0.000 1.018 258 K CA -0.154 56.124 56.287 -0.015 0.000 0.981 258 K CB 1.214 33.706 32.500 -0.014 0.000 0.933 258 K HN 0.366 nan 8.250 nan 0.000 0.477 259 V N 4.153 124.055 119.914 -0.021 0.000 2.313 259 V HA 0.040 4.057 4.120 -0.173 0.000 0.262 259 V C -0.273 175.806 176.094 -0.025 0.000 1.011 259 V CA -0.441 61.845 62.300 -0.023 0.000 0.858 259 V CB 0.386 32.196 31.823 -0.022 0.000 1.104 259 V HN 0.905 nan 8.190 nan 0.000 0.456 260 D N 1.266 121.654 120.400 -0.019 0.000 2.539 260 D HA 0.154 4.690 4.640 -0.173 0.000 0.232 260 D C 1.371 177.668 176.300 -0.005 0.000 1.256 260 D CA 0.428 54.419 54.000 -0.014 0.000 0.810 260 D CB 0.707 41.501 40.800 -0.011 0.000 1.090 260 D HN 0.591 nan 8.370 nan 0.000 0.519 261 G N 0.566 109.361 108.800 -0.008 0.000 2.203 261 G HA2 -0.109 3.748 3.960 -0.173 0.000 0.263 261 G HA3 -0.109 3.748 3.960 -0.173 0.000 0.263 261 G C 1.272 176.170 174.900 -0.003 0.000 1.012 261 G CA 0.806 45.903 45.100 -0.005 0.000 0.749 261 G HN 1.451 nan 8.290 nan 0.000 0.512 262 G N -1.762 107.036 108.800 -0.003 0.000 2.176 262 G HA2 -0.164 3.693 3.960 -0.173 0.000 0.253 262 G HA3 -0.164 3.693 3.960 -0.173 0.000 0.253 262 G C 1.187 176.090 174.900 0.004 0.000 0.979 262 G CA 1.077 46.176 45.100 -0.002 0.000 0.641 262 G HN 1.604 nan 8.290 nan 0.000 0.530 263 L N 2.173 123.405 121.223 0.014 0.000 2.043 263 L HA -0.035 4.202 4.340 -0.173 0.000 0.212 263 L C 2.900 179.789 176.870 0.032 0.000 1.075 263 L CA 3.449 58.308 54.840 0.032 0.000 0.752 263 L CB -0.623 41.471 42.059 0.059 0.000 0.891 263 L HN 0.825 nan 8.230 nan 0.000 0.432 264 S N -1.519 114.198 115.700 0.028 0.000 2.507 264 S HA -0.092 4.274 4.470 -0.173 0.000 0.235 264 S C 1.786 176.403 174.600 0.028 0.000 0.988 264 S CA 1.048 59.267 58.200 0.031 0.000 0.944 264 S CB -0.790 62.423 63.200 0.022 0.000 0.762 264 S HN 0.544 nan 8.310 nan 0.000 0.526 265 L N 1.189 122.421 121.223 0.016 0.000 2.509 265 L HA 0.244 4.480 4.340 -0.173 0.000 0.222 265 L C 0.061 176.935 176.870 0.007 0.000 1.123 265 L CA -0.097 54.752 54.840 0.016 0.000 0.856 265 L CB -0.170 41.894 42.059 0.007 0.000 0.985 265 L HN 0.173 nan 8.230 nan 0.000 0.456 266 V N 0.765 120.670 119.914 -0.015 0.000 2.432 266 V HA 0.066 4.082 4.120 -0.173 0.000 0.271 266 V C 0.190 176.251 176.094 -0.055 0.000 1.046 266 V CA -0.832 61.416 62.300 -0.087 0.000 0.945 266 V CB 0.259 32.021 31.823 -0.101 0.000 0.992 266 V HN 0.371 nan 8.190 nan 0.000 0.471 267 H N 3.572 122.647 119.070 0.009 0.000 2.745 267 H HA 0.638 5.091 4.556 -0.172 0.000 0.373 267 H C 0.508 175.837 175.328 0.001 0.000 1.226 267 H CA 0.079 56.132 56.048 0.008 0.000 1.435 267 H CB 0.316 30.082 29.762 0.006 0.000 1.461 267 H HN 0.757 nan 8.280 nan 0.000 0.616 268 A N 0.000 122.957 122.820 0.228 0.000 2.254 268 A HA 0.000 4.216 4.320 -0.173 0.000 0.244 268 A CA 0.000 52.121 52.037 0.141 0.000 0.836 268 A CB 0.000 19.056 19.000 0.094 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486