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 3jrm_1_S DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA AEAHGVIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEAD DATA SEQUENCE NLGVAVQHAV LKIIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR TGTDHMYS 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.604 176.600 0.007 0.000 0.988 4 K CA 0.000 56.290 56.287 0.005 0.000 0.838 4 K CB 0.000 32.503 32.500 0.005 0.000 1.064 5 R N 1.414 121.918 120.500 0.006 0.000 2.062 5 R HA -0.005 4.335 4.340 -0.000 0.000 0.229 5 R C 1.799 178.104 176.300 0.008 0.000 1.128 5 R CA 1.636 57.740 56.100 0.007 0.000 0.960 5 R CB -0.233 30.070 30.300 0.005 0.000 0.855 5 R HN 0.663 nan 8.270 nan 0.000 0.432 6 A N 1.498 124.322 122.820 0.006 0.000 1.908 6 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 6 A C 2.391 179.980 177.584 0.009 0.000 1.181 6 A CA 1.847 53.888 52.037 0.006 0.000 0.627 6 A CB -0.777 18.226 19.000 0.004 0.000 0.818 6 A HN 0.411 nan 8.150 nan 0.000 0.445 7 A N -0.410 122.415 122.820 0.009 0.000 1.902 7 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 7 A C 2.188 179.781 177.584 0.015 0.000 1.181 7 A CA 1.532 53.576 52.037 0.011 0.000 0.623 7 A CB -0.580 18.425 19.000 0.009 0.000 0.818 7 A HN 0.485 nan 8.150 nan 0.000 0.443 8 L N -0.580 120.652 121.223 0.015 0.000 2.017 8 L HA -0.188 4.151 4.340 -0.000 0.000 0.208 8 L C 2.520 179.403 176.870 0.021 0.000 1.073 8 L CA 1.427 56.278 54.840 0.018 0.000 0.745 8 L CB -0.480 41.589 42.059 0.015 0.000 0.894 8 L HN 0.384 nan 8.230 nan 0.000 0.432 9 I N -0.747 119.834 120.570 0.018 0.000 2.208 9 I HA -0.312 3.857 4.170 -0.000 0.000 0.245 9 I C 2.652 178.784 176.117 0.026 0.000 1.097 9 I CA 1.059 62.371 61.300 0.020 0.000 1.363 9 I CB -0.229 37.780 38.000 0.015 0.000 1.051 9 I HN 0.336 nan 8.210 nan 0.000 0.413 10 Q N 1.201 121.015 119.800 0.022 0.000 2.084 10 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 10 Q C 1.893 177.912 176.000 0.032 0.000 0.978 10 Q CA 1.689 57.506 55.803 0.024 0.000 0.844 10 Q CB -0.227 28.521 28.738 0.017 0.000 0.898 10 Q HN 0.418 nan 8.270 nan 0.000 0.426 11 N N -0.209 118.510 118.700 0.032 0.000 2.084 11 N HA -0.136 4.604 4.740 -0.000 0.000 0.190 11 N C 1.734 177.281 175.510 0.062 0.000 1.030 11 N CA 1.065 54.139 53.050 0.038 0.000 0.849 11 N CB -0.456 38.052 38.487 0.034 0.000 1.012 11 N HN 0.253 nan 8.380 nan 0.000 0.423 12 L N 0.875 122.138 121.223 0.066 0.000 1.990 12 L HA -0.187 4.153 4.340 -0.000 0.000 0.213 12 L C 2.442 179.385 176.870 0.122 0.000 1.072 12 L CA 1.468 56.364 54.840 0.093 0.000 0.755 12 L CB -0.207 41.885 42.059 0.055 0.000 0.889 12 L HN 0.197 nan 8.230 nan 0.000 0.432 13 R N -0.669 119.881 120.500 0.083 0.000 2.115 13 R HA -0.113 4.226 4.340 -0.000 0.000 0.226 13 R C 1.823 178.173 176.300 0.082 0.000 1.100 13 R CA 1.076 57.228 56.100 0.086 0.000 0.980 13 R CB -0.233 30.101 30.300 0.057 0.000 0.875 13 R HN 0.367 nan 8.270 nan 0.000 0.445 14 D N 0.246 120.681 120.400 0.059 0.000 2.178 14 D HA -0.109 4.530 4.640 -0.000 0.000 0.201 14 D C 1.838 178.150 176.300 0.020 0.000 0.980 14 D CA 1.687 55.707 54.000 0.034 0.000 0.842 14 D CB -0.073 40.740 40.800 0.021 0.000 0.948 14 D HN 0.217 nan 8.370 nan 0.000 0.472 15 S N -1.314 114.412 115.700 0.043 0.000 2.527 15 S HA -0.048 4.422 4.470 -0.000 0.000 0.222 15 S C 0.385 174.872 174.600 -0.189 0.000 0.985 15 S CA -0.039 58.135 58.200 -0.043 0.000 0.921 15 S CB -0.121 63.088 63.200 0.015 0.000 0.772 15 S HN 0.168 nan 8.310 nan 0.000 0.529 16 Y N 2.651 122.955 120.300 0.006 0.000 2.628 16 Y HA 0.389 4.939 4.550 -0.000 0.000 0.354 16 Y C 0.564 176.473 175.900 0.014 0.000 1.061 16 Y CA -0.855 57.247 58.100 0.005 0.000 1.251 16 Y CB 0.912 39.375 38.460 0.006 0.000 1.098 16 Y HN 0.256 nan 8.280 nan 0.000 0.626 17 T N -3.248 111.357 114.554 0.086 0.000 2.884 17 T HA 0.177 4.527 4.350 -0.000 0.000 0.277 17 T C 1.137 175.889 174.700 0.088 0.000 0.976 17 T CA -0.626 61.519 62.100 0.075 0.000 0.956 17 T CB 1.468 70.355 68.868 0.030 0.000 1.113 17 T HN 0.426 nan 8.240 nan 0.000 0.554 18 E N 0.178 120.433 120.200 0.092 0.000 2.265 18 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 18 E C 1.844 178.485 176.600 0.068 0.000 0.996 18 E CA 1.386 57.856 56.400 0.116 0.000 0.832 18 E CB -0.698 29.072 29.700 0.116 0.000 0.756 18 E HN 0.818 nan 8.360 nan 0.000 0.491 19 T N -0.122 114.447 114.554 0.025 0.000 2.867 19 T HA -0.065 4.285 4.350 -0.000 0.000 0.268 19 T C 2.050 176.760 174.700 0.017 0.000 1.057 19 T CA 1.194 63.312 62.100 0.030 0.000 1.136 19 T CB -0.118 68.749 68.868 -0.001 0.000 0.874 19 T HN 0.084 nan 8.240 nan 0.000 0.466 20 S N 2.372 118.067 115.700 -0.009 0.000 2.356 20 S HA -0.136 4.334 4.470 -0.000 0.000 0.223 20 S C 2.551 177.098 174.600 -0.088 0.000 1.032 20 S CA 1.448 59.617 58.200 -0.051 0.000 1.005 20 S CB -0.520 62.659 63.200 -0.034 0.000 0.867 20 S HN 0.754 nan 8.310 nan 0.000 0.449 21 S N 1.312 116.980 115.700 -0.054 0.000 2.406 21 S HA 0.004 4.473 4.470 -0.000 0.000 0.228 21 S C 1.604 175.984 174.600 -0.368 0.000 1.020 21 S CA 0.581 58.660 58.200 -0.201 0.000 0.965 21 S CB -0.656 62.515 63.200 -0.048 0.000 0.798 21 S HN 0.420 nan 8.310 nan 0.000 0.488 22 F N 3.141 122.904 119.950 -0.310 0.000 2.163 22 F HA 0.208 4.735 4.527 -0.000 0.000 0.297 22 F C 2.540 178.162 175.800 -0.298 0.000 1.094 22 F CA 0.340 58.150 58.000 -0.317 0.000 1.290 22 F CB -0.996 37.875 39.000 -0.216 0.000 1.017 22 F HN 0.250 nan 8.300 nan 0.000 0.483 23 A N -0.015 122.646 122.820 -0.264 0.000 1.903 23 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 23 A C 2.342 179.676 177.584 -0.417 0.000 1.191 23 A CA 2.433 54.285 52.037 -0.309 0.000 0.638 23 A CB -1.469 17.423 19.000 -0.180 0.000 0.823 23 A HN 0.264 nan 8.150 nan 0.000 0.451 24 V N 0.374 119.997 119.914 -0.484 0.000 2.295 24 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 24 V C 2.427 178.001 176.094 -0.866 0.000 1.049 24 V CA 1.755 63.640 62.300 -0.691 0.000 1.024 24 V CB -0.641 30.680 31.823 -0.836 0.000 0.648 24 V HN 0.529 nan 8.190 nan 0.000 0.447 25 I N -0.068 120.024 120.570 -0.797 0.000 2.315 25 I HA -0.181 3.988 4.170 -0.000 0.000 0.248 25 I C 2.512 178.373 176.117 -0.426 0.000 1.117 25 I CA 1.502 62.441 61.300 -0.602 0.000 1.404 25 I CB -1.069 36.593 38.000 -0.563 0.000 1.071 25 I HN 0.472 nan 8.210 nan 0.000 0.419 26 E N 0.390 120.230 120.200 -0.599 0.000 2.077 26 E HA -0.272 4.077 4.350 -0.000 0.000 0.193 26 E C 2.024 178.491 176.600 -0.222 0.000 0.989 26 E CA 1.283 57.413 56.400 -0.450 0.000 0.800 26 E CB 0.031 29.398 29.700 -0.555 0.000 0.746 26 E HN 0.335 nan 8.360 nan 0.000 0.452 27 E N 0.327 120.401 120.200 -0.210 0.000 2.051 27 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 27 E C 1.578 178.238 176.600 0.101 0.000 0.991 27 E CA 1.282 57.642 56.400 -0.067 0.000 0.799 27 E CB -0.302 29.346 29.700 -0.087 0.000 0.748 27 E HN 0.263 nan 8.360 nan 0.000 0.449 28 W N 0.676 121.894 121.300 -0.137 0.000 2.342 28 W HA 0.006 4.665 4.660 -0.000 0.000 0.297 28 W C 2.449 178.917 176.519 -0.085 0.000 1.213 28 W CA 1.363 58.647 57.345 -0.103 0.000 1.251 28 W CB -1.271 28.125 29.460 -0.106 0.000 1.136 28 W HN 0.280 nan 8.180 nan 0.000 0.526 29 A N -0.515 122.377 122.820 0.120 0.000 1.968 29 A HA 0.176 4.495 4.320 -0.000 0.000 0.217 29 A C 2.019 179.617 177.584 0.024 0.000 1.169 29 A CA 2.206 54.273 52.037 0.050 0.000 0.638 29 A CB -0.739 18.264 19.000 0.005 0.000 0.812 29 A HN 0.109 nan 8.150 nan 0.000 0.446 30 A N -1.070 121.758 122.820 0.013 0.000 2.686 30 A HA 0.478 4.798 4.320 -0.000 0.000 0.221 30 A C 2.301 179.892 177.584 0.012 0.000 2.249 30 A CA 0.979 53.018 52.037 0.002 0.000 1.005 30 A CB -1.373 17.617 19.000 -0.017 0.000 1.391 30 A HN 0.666 nan 8.150 nan 0.000 0.536 31 G N -0.612 108.195 108.800 0.012 0.000 2.491 31 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 31 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 31 G C 1.505 176.417 174.900 0.021 0.000 1.180 31 G CA 2.096 47.205 45.100 0.015 0.000 0.774 31 G HN 0.481 nan 8.290 nan 0.000 0.562 32 T N 1.303 115.883 114.554 0.043 0.000 2.708 32 T HA -0.054 4.296 4.350 -0.000 0.000 0.266 32 T C 2.446 177.128 174.700 -0.029 0.000 1.037 32 T CA 1.129 63.235 62.100 0.011 0.000 1.146 32 T CB -0.257 68.619 68.868 0.014 0.000 0.865 32 T HN 0.146 nan 8.240 nan 0.000 0.435 33 L N 0.614 121.824 121.223 -0.022 0.000 2.131 33 L HA -0.111 4.228 4.340 -0.000 0.000 0.210 33 L C 2.975 179.836 176.870 -0.014 0.000 1.092 33 L CA 1.199 56.021 54.840 -0.030 0.000 0.759 33 L CB -0.489 41.559 42.059 -0.018 0.000 0.903 33 L HN 0.308 nan 8.230 nan 0.000 0.435 34 Q N -0.353 119.444 119.800 -0.004 0.000 2.046 34 Q HA -0.265 4.075 4.340 -0.000 0.000 0.200 34 Q C 2.145 178.146 176.000 0.001 0.000 0.975 34 Q CA 1.786 57.589 55.803 -0.001 0.000 0.836 34 Q CB 0.004 28.743 28.738 0.002 0.000 0.896 34 Q HN 0.335 nan 8.270 nan 0.000 0.428 35 E N 1.015 121.216 120.200 0.002 0.000 2.085 35 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 35 E C 1.688 178.297 176.600 0.015 0.000 0.994 35 E CA 1.227 57.631 56.400 0.008 0.000 0.801 35 E CB -0.324 29.379 29.700 0.006 0.000 0.743 35 E HN 0.355 nan 8.360 nan 0.000 0.453 36 I N 0.699 121.272 120.570 0.006 0.000 2.208 36 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 36 I C 2.568 178.695 176.117 0.017 0.000 1.097 36 I CA 1.371 62.684 61.300 0.022 0.000 1.363 36 I CB -0.379 37.618 38.000 -0.005 0.000 1.051 36 I HN 0.187 nan 8.210 nan 0.000 0.413 37 E N 0.934 121.136 120.200 0.003 0.000 2.049 37 E HA -0.229 4.121 4.350 -0.000 0.000 0.198 37 E C 2.253 178.855 176.600 0.002 0.000 1.007 37 E CA 1.780 58.180 56.400 -0.001 0.000 0.809 37 E CB -0.444 29.254 29.700 -0.003 0.000 0.749 37 E HN 0.586 nan 8.360 nan 0.000 0.450 38 G N 1.199 110.003 108.800 0.007 0.000 2.440 38 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 38 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 38 G C 1.743 176.650 174.900 0.012 0.000 1.154 38 G CA 0.804 45.910 45.100 0.009 0.000 0.767 38 G HN 0.215 nan 8.290 nan 0.000 0.552 39 I N 1.379 121.963 120.570 0.024 0.000 2.226 39 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 39 I C 3.287 179.402 176.117 -0.004 0.000 1.100 39 I CA 0.943 62.261 61.300 0.030 0.000 1.374 39 I CB -0.209 37.842 38.000 0.086 0.000 1.057 39 I HN 0.254 nan 8.210 nan 0.000 0.413 40 A N 0.644 123.456 122.820 -0.012 0.000 1.902 40 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 40 A C 2.311 179.877 177.584 -0.029 0.000 1.181 40 A CA 1.495 53.510 52.037 -0.037 0.000 0.623 40 A CB -0.293 18.688 19.000 -0.032 0.000 0.818 40 A HN 0.207 nan 8.150 nan 0.000 0.443 41 K N -0.206 120.186 120.400 -0.014 0.000 2.062 41 K HA 0.073 4.393 4.320 -0.000 0.000 0.205 41 K C 2.305 178.904 176.600 -0.002 0.000 1.051 41 K CA 1.168 57.450 56.287 -0.008 0.000 0.941 41 K CB -0.857 31.642 32.500 -0.002 0.000 0.719 41 K HN 0.425 nan 8.250 nan 0.000 0.440 42 A N 1.811 124.631 122.820 -0.000 0.000 1.892 42 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 42 A C 2.448 180.033 177.584 0.002 0.000 1.188 42 A CA 2.484 54.523 52.037 0.004 0.000 0.631 42 A CB -0.749 18.255 19.000 0.007 0.000 0.822 42 A HN 0.312 nan 8.150 nan 0.000 0.447 43 A N -0.459 122.354 122.820 -0.013 0.000 1.902 43 A HA 0.190 4.510 4.320 -0.000 0.000 0.217 43 A C 2.499 180.089 177.584 0.010 0.000 1.181 43 A CA 2.092 54.118 52.037 -0.019 0.000 0.623 43 A CB -0.977 17.985 19.000 -0.065 0.000 0.818 43 A HN 1.112 nan 8.150 nan 0.000 0.443 44 A N -0.806 122.012 122.820 -0.003 0.000 1.930 44 A HA -0.133 4.186 4.320 -0.000 0.000 0.217 44 A C 2.063 179.684 177.584 0.062 0.000 1.175 44 A CA 1.600 53.647 52.037 0.015 0.000 0.627 44 A CB -0.403 18.588 19.000 -0.015 0.000 0.815 44 A HN 0.541 nan 8.150 nan 0.000 0.443 45 E N 0.104 120.328 120.200 0.039 0.000 2.047 45 E HA -0.142 4.207 4.350 -0.000 0.000 0.191 45 E C 2.314 178.944 176.600 0.049 0.000 0.987 45 E CA 1.136 57.560 56.400 0.039 0.000 0.799 45 E CB -0.262 29.451 29.700 0.023 0.000 0.752 45 E HN 0.487 nan 8.360 nan 0.000 0.449 46 A N 1.166 124.015 122.820 0.047 0.000 1.940 46 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 46 A C 2.143 179.769 177.584 0.069 0.000 1.176 46 A CA 1.779 53.845 52.037 0.048 0.000 0.631 46 A CB -0.995 18.025 19.000 0.033 0.000 0.814 46 A HN 0.444 nan 8.150 nan 0.000 0.446 47 H N -0.324 118.745 119.070 -0.001 0.000 2.387 47 H HA -0.126 4.430 4.556 -0.000 0.000 0.299 47 H C 2.265 177.596 175.328 0.006 0.000 1.090 47 H CA 1.725 57.773 56.048 -0.000 0.000 1.332 47 H CB -0.300 29.452 29.762 -0.016 0.000 1.386 47 H HN 0.443 nan 8.280 nan 0.000 0.516 48 G N 0.234 109.070 108.800 0.060 0.000 2.404 48 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.215 48 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.215 48 G C 1.964 176.853 174.900 -0.018 0.000 1.174 48 G CA 0.923 46.032 45.100 0.015 0.000 0.780 48 G HN 0.330 nan 8.290 nan 0.000 0.537 49 V N 1.208 121.123 119.914 0.003 0.000 2.282 49 V HA -0.217 3.903 4.120 -0.000 0.000 0.249 49 V C 2.808 178.911 176.094 0.014 0.000 1.057 49 V CA 1.876 64.183 62.300 0.013 0.000 1.032 49 V CB -0.401 31.437 31.823 0.026 0.000 0.645 49 V HN 0.400 nan 8.190 nan 0.000 0.447 50 I N -0.574 119.991 120.570 -0.008 0.000 2.315 50 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 50 I C 2.706 178.778 176.117 -0.075 0.000 1.117 50 I CA 1.526 62.828 61.300 0.004 0.000 1.404 50 I CB -0.459 37.523 38.000 -0.031 0.000 1.071 50 I HN 0.205 nan 8.210 nan 0.000 0.419 51 R N 1.293 121.689 120.500 -0.173 0.000 2.105 51 R HA -0.173 4.166 4.340 -0.000 0.000 0.239 51 R C 1.394 177.654 176.300 -0.066 0.000 1.135 51 R CA 1.667 57.667 56.100 -0.167 0.000 0.967 51 R CB -0.192 29.993 30.300 -0.192 0.000 0.861 51 R HN 0.353 nan 8.270 nan 0.000 0.442 52 N N 0.399 119.081 118.700 -0.029 0.000 2.515 52 N HA 0.009 4.749 4.740 -0.000 0.000 0.191 52 N C -0.521 175.009 175.510 0.032 0.000 1.182 52 N CA 0.348 53.400 53.050 0.002 0.000 0.879 52 N CB 0.557 39.047 38.487 0.006 0.000 0.984 52 N HN 0.055 nan 8.380 nan 0.000 0.453 53 S N -0.366 115.375 115.700 0.068 0.000 2.565 53 S HA 0.421 4.890 4.470 -0.000 0.000 0.290 53 S C 0.202 174.905 174.600 0.172 0.000 1.150 53 S CA -0.559 57.726 58.200 0.142 0.000 1.058 53 S CB 2.012 65.377 63.200 0.276 0.000 1.032 53 S HN -0.006 nan 8.310 nan 0.000 0.510 54 T N 2.937 117.589 114.554 0.163 0.000 2.794 54 T HA 0.416 4.766 4.350 -0.000 0.000 0.280 54 T C -1.176 173.679 174.700 0.257 0.000 0.987 54 T CA -0.208 61.993 62.100 0.168 0.000 0.993 54 T CB 0.208 69.125 68.868 0.083 0.000 0.939 54 T HN 0.381 nan 8.240 nan 0.000 0.449 55 Y N 1.608 121.906 120.300 -0.002 0.000 2.320 55 Y HA 0.614 5.163 4.550 -0.001 0.000 0.334 55 Y C 0.827 176.726 175.900 -0.000 0.000 1.055 55 Y CA -0.689 57.411 58.100 0.000 0.000 1.143 55 Y CB 1.380 39.842 38.460 0.003 0.000 1.193 55 Y HN 0.831 nan 8.280 nan 0.000 0.477 56 G N 2.235 111.061 108.800 0.042 0.000 2.788 56 G HA2 0.261 4.221 3.960 -0.000 0.000 0.293 56 G HA3 0.261 4.221 3.960 -0.000 0.000 0.293 56 G C 0.545 175.447 174.900 0.003 0.000 1.305 56 G CA -0.821 44.295 45.100 0.026 0.000 1.005 56 G HN 0.611 nan 8.290 nan 0.000 0.496 57 R N -0.518 119.985 120.500 0.005 0.000 2.185 57 R HA -0.171 4.168 4.340 -0.000 0.000 0.247 57 R C 2.542 178.825 176.300 -0.027 0.000 1.159 57 R CA 1.878 57.977 56.100 -0.002 0.000 0.988 57 R CB -0.560 29.739 30.300 -0.001 0.000 0.871 57 R HN 0.519 nan 8.270 nan 0.000 0.458 58 A N 0.641 123.434 122.820 -0.046 0.000 1.948 58 A HA -0.239 4.080 4.320 -0.000 0.000 0.220 58 A C 1.968 179.494 177.584 -0.098 0.000 1.177 58 A CA 1.653 53.651 52.037 -0.066 0.000 0.636 58 A CB -0.364 18.592 19.000 -0.073 0.000 0.815 58 A HN 0.375 nan 8.150 nan 0.000 0.449 59 Q N -0.742 118.968 119.800 -0.151 0.000 2.297 59 Q HA 0.191 4.531 4.340 -0.000 0.000 0.204 59 Q C 2.040 177.990 176.000 -0.083 0.000 0.962 59 Q CA 1.225 56.895 55.803 -0.221 0.000 0.879 59 Q CB -0.550 27.851 28.738 -0.562 0.000 0.947 59 Q HN 0.662 nan 8.270 nan 0.000 0.462 60 A N 0.055 122.856 122.820 -0.032 0.000 2.206 60 A HA -0.075 4.245 4.320 -0.000 0.000 0.211 60 A C 1.464 179.035 177.584 -0.023 0.000 1.158 60 A CA 0.745 52.777 52.037 -0.008 0.000 0.761 60 A CB -0.046 18.957 19.000 0.005 0.000 0.801 60 A HN 0.284 nan 8.150 nan 0.000 0.473 61 E N -1.047 119.134 120.200 -0.033 0.000 2.472 61 E HA 0.124 4.473 4.350 -0.000 0.000 0.196 61 E C 0.278 176.861 176.600 -0.029 0.000 1.033 61 E CA 0.145 56.527 56.400 -0.029 0.000 0.886 61 E CB 0.280 29.962 29.700 -0.029 0.000 0.944 61 E HN 0.433 nan 8.360 nan 0.000 0.492 62 K N 0.135 120.516 120.400 -0.033 0.000 2.501 62 K HA 0.320 4.640 4.320 -0.000 0.000 0.252 62 K C -1.318 175.276 176.600 -0.010 0.000 0.934 62 K CA -0.476 55.798 56.287 -0.023 0.000 0.797 62 K CB 2.006 34.489 32.500 -0.028 0.000 1.270 62 K HN -0.202 nan 8.250 nan 0.000 0.431 63 S N 4.380 120.084 115.700 0.007 0.000 2.439 63 S HA 0.271 4.740 4.470 -0.000 0.000 0.282 63 S C -2.450 172.191 174.600 0.068 0.000 1.170 63 S CA -1.097 57.129 58.200 0.043 0.000 1.054 63 S CB 0.702 63.928 63.200 0.044 0.000 0.956 63 S HN 0.409 nan 8.310 nan 0.000 0.490 64 P HA 0.107 nan 4.420 nan 0.000 0.260 64 P C 0.292 177.632 177.300 0.065 0.000 1.207 64 P CA 0.076 63.221 63.100 0.076 0.000 0.780 64 P CB 0.331 32.094 31.700 0.106 0.000 0.789 65 E N 1.849 122.072 120.200 0.038 0.000 2.268 65 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 65 E C 1.690 178.301 176.600 0.018 0.000 0.995 65 E CA 0.634 57.051 56.400 0.029 0.000 0.836 65 E CB 0.104 29.816 29.700 0.020 0.000 0.763 65 E HN 0.582 nan 8.360 nan 0.000 0.491 66 Q N 0.540 120.349 119.800 0.016 0.000 2.050 66 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 66 Q C 2.175 178.168 176.000 -0.012 0.000 0.980 66 Q CA 1.066 56.874 55.803 0.008 0.000 0.840 66 Q CB 0.093 28.840 28.738 0.014 0.000 0.898 66 Q HN 0.316 nan 8.270 nan 0.000 0.424 67 L N 0.193 121.399 121.223 -0.028 0.000 2.072 67 L HA -0.171 4.169 4.340 -0.000 0.000 0.205 67 L C 2.450 179.225 176.870 -0.159 0.000 1.079 67 L CA 0.736 55.504 54.840 -0.119 0.000 0.752 67 L CB -0.600 41.341 42.059 -0.196 0.000 0.906 67 L HN 0.297 nan 8.230 nan 0.000 0.436 68 L N 0.136 121.313 121.223 -0.077 0.000 2.079 68 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 68 L C 2.713 179.574 176.870 -0.015 0.000 1.081 68 L CA 1.460 56.283 54.840 -0.029 0.000 0.752 68 L CB -1.132 40.951 42.059 0.040 0.000 0.896 68 L HN 0.306 nan 8.230 nan 0.000 0.433 69 G N -0.547 108.248 108.800 -0.007 0.000 2.404 69 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.215 69 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.215 69 G C 1.607 176.513 174.900 0.010 0.000 1.174 69 G CA 0.811 45.916 45.100 0.007 0.000 0.780 69 G HN 0.165 nan 8.290 nan 0.000 0.537 70 V N 0.961 120.871 119.914 -0.007 0.000 2.287 70 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 70 V C 2.951 179.060 176.094 0.025 0.000 1.053 70 V CA 1.644 63.945 62.300 0.001 0.000 1.027 70 V CB -0.453 31.355 31.823 -0.025 0.000 0.646 70 V HN 0.337 nan 8.190 nan 0.000 0.447 71 L N -0.549 120.669 121.223 -0.008 0.000 2.046 71 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 71 L C 2.626 179.553 176.870 0.095 0.000 1.077 71 L CA 1.681 56.545 54.840 0.041 0.000 0.747 71 L CB -0.575 41.462 42.059 -0.037 0.000 0.896 71 L HN 0.339 nan 8.230 nan 0.000 0.432 72 Q N 0.336 120.172 119.800 0.059 0.000 2.170 72 Q HA -0.217 4.123 4.340 -0.000 0.000 0.203 72 Q C 2.217 178.259 176.000 0.070 0.000 0.976 72 Q CA 1.529 57.370 55.803 0.062 0.000 0.858 72 Q CB -0.126 28.639 28.738 0.045 0.000 0.907 72 Q HN 0.247 nan 8.270 nan 0.000 0.433 73 R N -1.450 119.096 120.500 0.077 0.000 2.090 73 R HA -0.150 4.190 4.340 -0.000 0.000 0.228 73 R C 1.956 178.322 176.300 0.109 0.000 1.110 73 R CA 1.238 57.385 56.100 0.077 0.000 0.973 73 R CB -0.353 29.986 30.300 0.066 0.000 0.869 73 R HN 0.392 nan 8.270 nan 0.000 0.440 74 Y N 1.345 121.647 120.300 0.003 0.000 2.200 74 Y HA -0.225 4.324 4.550 -0.000 0.000 0.290 74 Y C 2.319 178.223 175.900 0.006 0.000 1.137 74 Y CA 2.032 60.131 58.100 -0.001 0.000 1.163 74 Y CB -0.289 38.168 38.460 -0.005 0.000 0.988 74 Y HN 0.151 nan 8.280 nan 0.000 0.518 75 Q N -0.182 119.613 119.800 -0.008 0.000 2.170 75 Q HA -0.196 4.144 4.340 -0.000 0.000 0.203 75 Q C 1.401 177.371 176.000 -0.050 0.000 0.976 75 Q CA 1.919 57.670 55.803 -0.085 0.000 0.858 75 Q CB -0.067 28.682 28.738 0.019 0.000 0.907 75 Q HN 0.451 nan 8.270 nan 0.000 0.433 76 D N 0.338 120.742 120.400 0.007 0.000 2.149 76 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 76 D C 1.837 178.140 176.300 0.005 0.000 0.972 76 D CA 0.663 54.697 54.000 0.058 0.000 0.835 76 D CB -0.145 40.689 40.800 0.056 0.000 0.966 76 D HN 0.252 nan 8.370 nan 0.000 0.476 77 L N 0.432 121.620 121.223 -0.059 0.000 1.994 77 L HA -0.164 4.175 4.340 -0.000 0.000 0.208 77 L C 2.196 178.984 176.870 -0.137 0.000 1.071 77 L CA 1.567 56.351 54.840 -0.092 0.000 0.745 77 L CB -0.399 41.604 42.059 -0.093 0.000 0.892 77 L HN 0.030 nan 8.230 nan 0.000 0.431 78 C N -0.472 118.665 119.300 -0.271 0.000 2.401 78 C HA -0.260 4.200 4.460 -0.000 0.000 0.276 78 C C 2.683 177.659 174.990 -0.024 0.000 1.233 78 C CA 1.293 60.163 59.018 -0.246 0.000 1.753 78 C CB -1.640 25.839 27.740 -0.435 0.000 2.029 78 C HN 0.721 nan 8.230 nan 0.000 0.478 79 H N 1.106 120.113 119.070 -0.106 0.000 2.319 79 H HA -0.158 4.398 4.556 -0.000 0.000 0.297 79 H C 1.951 177.315 175.328 0.060 0.000 1.097 79 H CA 1.845 57.877 56.048 -0.027 0.000 1.285 79 H CB -0.112 29.633 29.762 -0.029 0.000 1.368 79 H HN 0.457 nan 8.280 nan 0.000 0.495 80 N N 0.444 119.095 118.700 -0.083 0.000 2.142 80 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 80 N C 2.177 177.742 175.510 0.090 0.000 1.023 80 N CA 1.120 54.115 53.050 -0.093 0.000 0.852 80 N CB -0.493 37.950 38.487 -0.073 0.000 0.998 80 N HN 0.200 nan 8.380 nan 0.000 0.424 81 V N 0.877 120.850 119.914 0.098 0.000 2.407 81 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 81 V C 2.042 178.288 176.094 0.253 0.000 1.055 81 V CA 1.342 63.736 62.300 0.157 0.000 1.049 81 V CB -0.693 31.058 31.823 -0.121 0.000 0.662 81 V HN 0.274 nan 8.190 nan 0.000 0.455 82 Y N 0.001 120.351 120.300 0.084 0.000 2.145 82 Y HA -0.300 4.249 4.550 -0.000 0.000 0.286 82 Y C 2.618 178.595 175.900 0.128 0.000 1.145 82 Y CA 2.219 60.382 58.100 0.105 0.000 1.148 82 Y CB -0.418 38.095 38.460 0.090 0.000 0.981 82 Y HN 0.239 nan 8.280 nan 0.000 0.507 83 C N 0.280 119.780 119.300 0.333 0.000 2.440 83 C HA -0.182 4.278 4.460 -0.000 0.000 0.278 83 C C 2.582 177.636 174.990 0.107 0.000 1.295 83 C CA 1.381 60.528 59.018 0.215 0.000 1.738 83 C CB -1.081 26.751 27.740 0.154 0.000 1.987 83 C HN 0.635 nan 8.230 nan 0.000 0.492 84 Q N 0.637 120.515 119.800 0.130 0.000 2.083 84 Q HA -0.066 4.273 4.340 -0.000 0.000 0.198 84 Q C 2.535 178.541 176.000 0.009 0.000 0.969 84 Q CA 1.589 57.426 55.803 0.058 0.000 0.838 84 Q CB -0.346 28.483 28.738 0.152 0.000 0.900 84 Q HN 0.706 nan 8.270 nan 0.000 0.436 85 A N 1.400 124.340 122.820 0.201 0.000 1.917 85 A HA -0.239 4.080 4.320 -0.000 0.000 0.219 85 A C 1.911 179.477 177.584 -0.030 0.000 1.182 85 A CA 1.500 53.624 52.037 0.146 0.000 0.633 85 A CB -0.399 18.697 19.000 0.160 0.000 0.819 85 A HN 0.227 nan 8.150 nan 0.000 0.448 86 E N -0.538 119.610 120.200 -0.087 0.000 2.204 86 E HA -0.102 4.247 4.350 -0.000 0.000 0.194 86 E C 2.051 178.618 176.600 -0.054 0.000 0.989 86 E CA 1.433 57.773 56.400 -0.100 0.000 0.824 86 E CB -0.559 29.078 29.700 -0.104 0.000 0.756 86 E HN 0.647 nan 8.360 nan 0.000 0.477 87 T N 1.597 116.141 114.554 -0.018 0.000 2.746 87 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 87 T C 2.111 176.807 174.700 -0.007 0.000 1.039 87 T CA 0.841 62.963 62.100 0.037 0.000 1.142 87 T CB -0.128 68.763 68.868 0.040 0.000 0.866 87 T HN 0.138 nan 8.240 nan 0.000 0.444 88 I N 0.633 121.159 120.570 -0.074 0.000 2.252 88 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 88 I C 2.802 178.924 176.117 0.007 0.000 1.102 88 I CA 1.263 62.531 61.300 -0.054 0.000 1.385 88 I CB -0.394 37.535 38.000 -0.119 0.000 1.064 88 I HN 0.115 nan 8.210 nan 0.000 0.414 89 R N 0.235 120.726 120.500 -0.015 0.000 2.091 89 R HA -0.149 4.190 4.340 -0.000 0.000 0.238 89 R C 2.346 178.621 176.300 -0.041 0.000 1.136 89 R CA 2.028 58.120 56.100 -0.015 0.000 0.959 89 R CB -0.552 29.727 30.300 -0.036 0.000 0.856 89 R HN 0.334 nan 8.270 nan 0.000 0.437 90 T N 0.338 114.833 114.554 -0.098 0.000 2.821 90 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 90 T C 1.912 176.550 174.700 -0.103 0.000 1.046 90 T CA 1.137 63.123 62.100 -0.191 0.000 1.139 90 T CB -0.058 68.512 68.868 -0.497 0.000 0.871 90 T HN -0.004 nan 8.240 nan 0.000 0.454 91 V N 1.275 121.186 119.914 -0.005 0.000 2.343 91 V HA -0.138 3.982 4.120 -0.000 0.000 0.247 91 V C 2.298 178.430 176.094 0.063 0.000 1.051 91 V CA 1.508 63.855 62.300 0.079 0.000 1.036 91 V CB -0.537 31.368 31.823 0.138 0.000 0.654 91 V HN 0.475 nan 8.190 nan 0.000 0.451 92 I N 0.261 120.864 120.570 0.055 0.000 2.162 92 I HA -0.157 4.013 4.170 -0.000 0.000 0.238 92 I C 2.717 178.837 176.117 0.004 0.000 1.076 92 I CA 1.396 62.718 61.300 0.037 0.000 1.353 92 I CB -0.731 37.296 38.000 0.044 0.000 1.063 92 I HN 0.244 nan 8.210 nan 0.000 0.408 93 A N 1.550 124.368 122.820 -0.002 0.000 1.948 93 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 93 A C 2.266 179.846 177.584 -0.007 0.000 1.177 93 A CA 2.086 54.121 52.037 -0.004 0.000 0.636 93 A CB -1.128 17.867 19.000 -0.009 0.000 0.815 93 A HN 0.654 nan 8.150 nan 0.000 0.449 94 I N -4.460 116.101 120.570 -0.016 0.000 3.444 94 I HA 0.052 4.222 4.170 -0.000 0.000 0.287 94 I C 1.433 177.553 176.117 0.006 0.000 1.302 94 I CA 0.864 62.160 61.300 -0.007 0.000 1.368 94 I CB -0.150 37.842 38.000 -0.014 0.000 1.048 94 I HN 0.142 nan 8.210 nan 0.000 0.487 95 R N 0.782 121.284 120.500 0.003 0.000 2.508 95 R HA 0.446 4.785 4.340 -0.000 0.000 0.300 95 R C 0.213 176.500 176.300 -0.022 0.000 0.970 95 R CA -0.376 55.723 56.100 -0.001 0.000 1.102 95 R CB 0.626 30.931 30.300 0.008 0.000 1.246 95 R HN 0.297 nan 8.270 nan 0.000 0.539 96 I N 4.674 125.228 120.570 -0.027 0.000 2.664 96 I HA -0.003 4.167 4.170 -0.000 0.000 0.284 96 I C -1.510 174.600 176.117 -0.012 0.000 1.154 96 I CA -1.172 60.103 61.300 -0.042 0.000 1.402 96 I CB 0.317 38.303 38.000 -0.023 0.000 1.395 96 I HN -0.095 nan 8.210 nan 0.000 0.545 97 P HA 0.073 nan 4.420 nan 0.000 0.279 97 P C -0.377 176.933 177.300 0.017 0.000 1.282 97 P CA -0.643 62.452 63.100 -0.009 0.000 0.788 97 P CB 0.451 32.134 31.700 -0.028 0.000 1.139 98 E N -0.076 120.135 120.200 0.018 0.000 2.708 98 E HA -0.179 4.171 4.350 -0.000 0.000 0.260 98 E C -0.220 176.418 176.600 0.063 0.000 0.937 98 E CA 0.291 56.717 56.400 0.043 0.000 0.953 98 E CB -0.095 29.619 29.700 0.023 0.000 0.915 98 E HN 0.402 nan 8.360 nan 0.000 0.487 99 H N 4.101 123.178 119.070 0.011 0.000 2.803 99 H HA 0.197 4.753 4.556 -0.000 0.000 0.330 99 H C -0.693 174.641 175.328 0.011 0.000 1.057 99 H CA 0.542 56.601 56.048 0.018 0.000 1.458 99 H CB 0.472 30.247 29.762 0.022 0.000 1.470 99 H HN 0.360 nan 8.280 nan 0.000 0.560 100 K N 3.178 123.420 120.400 -0.263 0.000 2.551 100 K HA 0.105 4.425 4.320 -0.000 0.000 0.269 100 K C -0.149 176.338 176.600 -0.187 0.000 0.949 100 K CA -0.908 55.310 56.287 -0.115 0.000 0.849 100 K CB 1.770 34.226 32.500 -0.073 0.000 1.411 100 K HN 0.548 nan 8.250 nan 0.000 0.432 101 E N 0.192 120.353 120.200 -0.064 0.000 2.502 101 E HA 0.119 4.469 4.350 -0.000 0.000 0.194 101 E C -0.079 176.493 176.600 -0.047 0.000 1.062 101 E CA 0.175 56.546 56.400 -0.047 0.000 0.867 101 E CB 0.608 30.312 29.700 0.006 0.000 0.888 101 E HN 0.564 nan 8.360 nan 0.000 0.510 102 A N 0.197 122.985 122.820 -0.053 0.000 2.567 102 A HA 0.498 4.817 4.320 -0.000 0.000 0.289 102 A C -0.858 176.698 177.584 -0.046 0.000 1.177 102 A CA -0.180 51.834 52.037 -0.038 0.000 0.694 102 A CB 0.920 19.909 19.000 -0.020 0.000 1.292 102 A HN -0.030 nan 8.150 nan 0.000 0.425 103 D N -0.488 119.891 120.400 -0.035 0.000 2.699 103 D HA -0.125 4.515 4.640 -0.000 0.000 0.239 103 D C -0.161 176.109 176.300 -0.050 0.000 1.136 103 D CA 1.293 55.270 54.000 -0.038 0.000 0.668 103 D CB -1.041 39.737 40.800 -0.036 0.000 1.060 103 D HN 0.481 nan 8.370 nan 0.000 0.429 104 N N 0.120 118.791 118.700 -0.048 0.000 2.338 104 N HA 0.168 4.908 4.740 -0.000 0.000 0.251 104 N C 1.694 177.181 175.510 -0.039 0.000 1.199 104 N CA -0.281 52.739 53.050 -0.051 0.000 0.879 104 N CB 0.230 38.686 38.487 -0.052 0.000 1.159 104 N HN 0.378 nan 8.380 nan 0.000 0.514 105 L N -0.346 120.853 121.223 -0.040 0.000 2.093 105 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 105 L C 2.354 179.194 176.870 -0.050 0.000 1.085 105 L CA 1.486 56.303 54.840 -0.037 0.000 0.755 105 L CB -0.442 41.594 42.059 -0.037 0.000 0.904 105 L HN 0.209 nan 8.230 nan 0.000 0.435 106 G N -0.561 108.200 108.800 -0.064 0.000 2.394 106 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.215 106 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.215 106 G C 1.607 176.450 174.900 -0.095 0.000 1.165 106 G CA 0.579 45.630 45.100 -0.082 0.000 0.784 106 G HN 0.146 nan 8.290 nan 0.000 0.535 107 V N 1.764 121.619 119.914 -0.098 0.000 2.332 107 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 107 V C 3.328 179.342 176.094 -0.134 0.000 1.055 107 V CA 2.091 64.302 62.300 -0.149 0.000 1.038 107 V CB -0.876 30.886 31.823 -0.102 0.000 0.651 107 V HN 0.464 nan 8.190 nan 0.000 0.450 108 A N -0.372 122.426 122.820 -0.036 0.000 1.933 108 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 108 A C 2.391 179.977 177.584 0.002 0.000 1.175 108 A CA 1.975 54.026 52.037 0.023 0.000 0.628 108 A CB -0.624 18.389 19.000 0.021 0.000 0.814 108 A HN 0.350 nan 8.150 nan 0.000 0.444 109 V N 0.012 119.904 119.914 -0.037 0.000 2.295 109 V HA -0.342 3.777 4.120 -0.000 0.000 0.246 109 V C 2.652 178.720 176.094 -0.044 0.000 1.049 109 V CA 2.303 64.580 62.300 -0.038 0.000 1.024 109 V CB -0.973 30.812 31.823 -0.062 0.000 0.648 109 V HN 0.649 nan 8.190 nan 0.000 0.447 110 Q N -0.885 118.854 119.800 -0.102 0.000 2.002 110 Q HA -0.233 4.106 4.340 -0.000 0.000 0.204 110 Q C 2.345 178.289 176.000 -0.094 0.000 0.988 110 Q CA 1.939 57.662 55.803 -0.133 0.000 0.843 110 Q CB -0.342 28.255 28.738 -0.236 0.000 0.908 110 Q HN 0.693 nan 8.270 nan 0.000 0.420 111 H N -0.051 119.027 119.070 0.012 0.000 2.387 111 H HA -0.056 4.499 4.556 -0.000 0.000 0.299 111 H C 2.055 177.396 175.328 0.022 0.000 1.090 111 H CA 1.373 57.432 56.048 0.018 0.000 1.332 111 H CB -0.367 29.404 29.762 0.015 0.000 1.386 111 H HN 0.351 nan 8.280 nan 0.000 0.516 112 A N 0.609 123.500 122.820 0.118 0.000 1.877 112 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 112 A C 2.835 180.464 177.584 0.075 0.000 1.186 112 A CA 1.835 53.921 52.037 0.081 0.000 0.620 112 A CB -0.803 18.228 19.000 0.052 0.000 0.822 112 A HN 0.233 nan 8.150 nan 0.000 0.443 113 V N -0.124 119.831 119.914 0.069 0.000 2.453 113 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 113 V C 2.486 178.637 176.094 0.096 0.000 1.048 113 V CA 1.504 63.855 62.300 0.086 0.000 1.049 113 V CB -0.684 31.195 31.823 0.092 0.000 0.672 113 V HN 0.536 nan 8.190 nan 0.000 0.457 114 L N -0.106 121.171 121.223 0.090 0.000 2.131 114 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 114 L C 2.580 179.502 176.870 0.086 0.000 1.092 114 L CA 1.731 56.626 54.840 0.092 0.000 0.759 114 L CB -0.490 41.635 42.059 0.110 0.000 0.903 114 L HN 0.305 nan 8.230 nan 0.000 0.435 115 K N 0.814 121.267 120.400 0.089 0.000 2.057 115 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 115 K C 2.108 178.746 176.600 0.062 0.000 1.050 115 K CA 1.604 57.933 56.287 0.071 0.000 0.935 115 K CB -0.097 32.443 32.500 0.066 0.000 0.715 115 K HN 0.436 nan 8.250 nan 0.000 0.439 116 I N -1.875 118.736 120.570 0.068 0.000 2.546 116 I HA -0.117 4.053 4.170 -0.000 0.000 0.255 116 I C 1.744 177.901 176.117 0.067 0.000 1.163 116 I CA 1.045 62.383 61.300 0.062 0.000 1.457 116 I CB -0.208 37.830 38.000 0.063 0.000 1.092 116 I HN 0.030 nan 8.210 nan 0.000 0.434 117 I N 1.771 122.391 120.570 0.083 0.000 2.394 117 I HA -0.193 3.977 4.170 -0.000 0.000 0.251 117 I C 1.882 178.027 176.117 0.047 0.000 1.136 117 I CA 1.117 62.468 61.300 0.085 0.000 1.425 117 I CB -0.549 37.509 38.000 0.097 0.000 1.079 117 I HN 0.238 nan 8.210 nan 0.000 0.425 118 D N 0.631 121.058 120.400 0.044 0.000 2.123 118 D HA -0.170 4.470 4.640 -0.000 0.000 0.200 118 D C 2.100 178.426 176.300 0.043 0.000 0.976 118 D CA 0.893 54.914 54.000 0.035 0.000 0.831 118 D CB -0.192 40.632 40.800 0.041 0.000 0.974 118 D HN 0.253 nan 8.370 nan 0.000 0.469 119 E N 0.395 120.623 120.200 0.046 0.000 2.110 119 E HA -0.155 4.194 4.350 -0.000 0.000 0.193 119 E C 2.143 178.770 176.600 0.045 0.000 0.988 119 E CA 0.363 56.791 56.400 0.047 0.000 0.804 119 E CB -0.097 29.629 29.700 0.043 0.000 0.745 119 E HN 0.167 nan 8.360 nan 0.000 0.458 120 L N 1.493 122.737 121.223 0.034 0.000 2.017 120 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 120 L C 1.970 178.861 176.870 0.035 0.000 1.073 120 L CA 1.906 56.755 54.840 0.015 0.000 0.745 120 L CB -0.320 41.737 42.059 -0.003 0.000 0.894 120 L HN 0.038 nan 8.230 nan 0.000 0.432 121 E N -0.547 119.679 120.200 0.044 0.000 2.028 121 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 121 E C 2.165 178.853 176.600 0.147 0.000 0.984 121 E CA 1.248 57.705 56.400 0.095 0.000 0.800 121 E CB -0.088 29.596 29.700 -0.027 0.000 0.758 121 E HN 0.387 nan 8.360 nan 0.000 0.448 122 I N 1.133 121.769 120.570 0.109 0.000 2.163 122 I HA -0.175 3.995 4.170 -0.000 0.000 0.240 122 I C 2.235 178.404 176.117 0.086 0.000 1.081 122 I CA 1.500 62.866 61.300 0.109 0.000 1.353 122 I CB -0.736 37.316 38.000 0.086 0.000 1.054 122 I HN -0.034 nan 8.210 nan 0.000 0.407 123 K N 0.155 120.600 120.400 0.075 0.000 2.063 123 K HA 0.022 4.341 4.320 -0.000 0.000 0.204 123 K C 2.131 178.780 176.600 0.082 0.000 1.039 123 K CA 1.255 57.585 56.287 0.072 0.000 0.957 123 K CB -0.208 32.335 32.500 0.071 0.000 0.764 123 K HN 0.135 nan 8.250 nan 0.000 0.447 124 T N 1.124 115.734 114.554 0.092 0.000 2.732 124 T HA -0.008 4.342 4.350 -0.000 0.000 0.261 124 T C 1.581 176.334 174.700 0.088 0.000 1.040 124 T CA 1.039 63.214 62.100 0.125 0.000 1.145 124 T CB -0.121 68.802 68.868 0.092 0.000 0.866 124 T HN 0.054 nan 8.240 nan 0.000 0.427 125 L N 0.728 121.983 121.223 0.053 0.000 2.478 125 L HA 0.195 4.535 4.340 -0.000 0.000 0.223 125 L C 1.819 178.669 176.870 -0.033 0.000 1.140 125 L CA 0.313 55.159 54.840 0.009 0.000 0.842 125 L CB -0.814 41.267 42.059 0.037 0.000 0.953 125 L HN 0.505 nan 8.230 nan 0.000 0.452 126 G N 0.604 109.409 108.800 0.009 0.000 2.305 126 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.287 126 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.287 126 G C 1.040 175.901 174.900 -0.065 0.000 1.036 126 G CA 0.656 45.750 45.100 -0.011 0.000 0.887 126 G HN 0.531 nan 8.290 nan 0.000 0.505 127 S N -1.249 114.449 115.700 -0.003 0.000 2.481 127 S HA 0.335 4.805 4.470 -0.000 0.000 0.231 127 S C 1.602 176.300 174.600 0.164 0.000 0.996 127 S CA 0.898 59.085 58.200 -0.021 0.000 0.942 127 S CB 0.281 63.544 63.200 0.104 0.000 0.768 127 S HN 1.608 nan 8.310 nan 0.000 0.520 128 G N 0.625 109.526 108.800 0.168 0.000 2.539 128 G HA2 0.311 4.271 3.960 -0.000 0.000 0.258 128 G HA3 0.311 4.271 3.960 -0.000 0.000 0.258 128 G C 0.294 175.313 174.900 0.197 0.000 1.202 128 G CA -0.443 44.759 45.100 0.170 0.000 0.851 128 G HN 0.357 nan 8.290 nan 0.000 0.556 129 E N -0.187 120.085 120.200 0.121 0.000 2.106 129 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 129 E C 0.755 177.396 176.600 0.068 0.000 0.984 129 E CA 0.837 57.276 56.400 0.066 0.000 0.806 129 E CB 0.075 29.787 29.700 0.020 0.000 0.750 129 E HN 0.398 nan 8.360 nan 0.000 0.458 130 K N 0.475 120.916 120.400 0.068 0.000 2.513 130 K HA 0.160 4.480 4.320 -0.000 0.000 0.251 130 K C -1.126 175.509 176.600 0.059 0.000 0.939 130 K CA -0.525 55.796 56.287 0.057 0.000 0.793 130 K CB 1.730 34.253 32.500 0.038 0.000 1.241 130 K HN 0.035 nan 8.250 nan 0.000 0.431 131 S N 2.064 117.798 115.700 0.057 0.000 2.617 131 S HA 0.539 5.009 4.470 -0.000 0.000 0.269 131 S C 0.618 175.242 174.600 0.040 0.000 1.292 131 S CA -0.473 57.758 58.200 0.052 0.000 1.010 131 S CB 1.331 64.561 63.200 0.050 0.000 0.944 131 S HN 0.716 nan 8.310 nan 0.000 0.536 132 G N 0.523 109.345 108.800 0.037 0.000 2.588 132 G HA2 0.332 4.292 3.960 -0.000 0.000 0.278 132 G HA3 0.332 4.292 3.960 -0.000 0.000 0.278 132 G C 1.025 175.939 174.900 0.025 0.000 1.307 132 G CA -0.207 44.911 45.100 0.030 0.000 1.016 132 G HN 1.257 nan 8.290 nan 0.000 0.503 133 S N -1.477 114.235 115.700 0.021 0.000 2.547 133 S HA -0.009 4.461 4.470 -0.000 0.000 0.235 133 S C 2.195 176.805 174.600 0.016 0.000 0.980 133 S CA 1.076 59.286 58.200 0.017 0.000 0.941 133 S CB -0.233 62.975 63.200 0.014 0.000 0.763 133 S HN 0.879 nan 8.310 nan 0.000 0.532 134 G N 1.177 109.989 108.800 0.019 0.000 2.509 134 G HA2 0.381 4.341 3.960 -0.000 0.000 0.218 134 G HA3 0.381 4.341 3.960 -0.000 0.000 0.218 134 G C 0.973 175.883 174.900 0.017 0.000 1.124 134 G CA 0.194 45.306 45.100 0.019 0.000 0.776 134 G HN 1.282 nan 8.290 nan 0.000 0.547 135 G N -1.172 107.639 108.800 0.018 0.000 2.725 135 G HA2 0.351 4.311 3.960 -0.000 0.000 0.220 135 G HA3 0.351 4.311 3.960 -0.000 0.000 0.220 135 G C -0.074 174.837 174.900 0.018 0.000 1.357 135 G CA -0.176 44.933 45.100 0.014 0.000 0.866 135 G HN 1.439 nan 8.290 nan 0.000 0.548 136 A N 0.666 123.492 122.820 0.011 0.000 2.399 136 A HA 0.782 5.102 4.320 -0.000 0.000 0.327 136 A C -0.486 177.089 177.584 -0.015 0.000 1.367 136 A CA -0.218 51.825 52.037 0.010 0.000 0.842 136 A CB 1.130 20.141 19.000 0.018 0.000 1.142 136 A HN 0.730 nan 8.150 nan 0.000 0.495 137 P HA -0.013 nan 4.420 nan 0.000 0.231 137 P C 0.764 177.979 177.300 -0.142 0.000 1.168 137 P CA 0.762 63.829 63.100 -0.055 0.000 0.779 137 P CB 0.034 31.726 31.700 -0.013 0.000 0.844 138 T N 1.391 115.883 114.554 -0.105 0.000 2.919 138 T HA 0.175 4.525 4.350 -0.000 0.000 0.302 138 T C -1.502 173.118 174.700 -0.133 0.000 1.031 138 T CA -1.303 60.706 62.100 -0.152 0.000 1.127 138 T CB 0.669 69.530 68.868 -0.012 0.000 0.952 138 T HN -0.096 nan 8.240 nan 0.000 0.540 139 P HA 0.224 nan 4.420 nan 0.000 0.218 139 P C 0.123 177.354 177.300 -0.115 0.000 1.149 139 P CA 0.720 63.730 63.100 -0.149 0.000 0.817 139 P CB 0.231 31.827 31.700 -0.174 0.000 0.785 140 I N -2.124 118.411 120.570 -0.059 0.000 2.775 140 I HA 0.531 4.700 4.170 -0.000 0.000 0.295 140 I C -0.184 175.997 176.117 0.106 0.000 1.287 140 I CA -1.132 60.175 61.300 0.012 0.000 1.029 140 I CB 2.096 40.090 38.000 -0.010 0.000 1.282 140 I HN -0.116 nan 8.210 nan 0.000 0.426 141 G N 4.935 113.795 108.800 0.100 0.000 2.537 141 G HA2 0.290 4.250 3.960 -0.000 0.000 0.297 141 G HA3 0.290 4.250 3.960 -0.000 0.000 0.297 141 G C 0.651 175.526 174.900 -0.042 0.000 1.310 141 G CA -0.584 44.530 45.100 0.023 0.000 1.027 141 G HN 0.639 nan 8.290 nan 0.000 0.505 142 M N -0.910 118.485 119.600 -0.341 0.000 2.106 142 M HA -0.103 4.377 4.480 -0.000 0.000 0.259 142 M C 0.880 176.945 176.300 -0.392 0.000 1.068 142 M CA 1.648 56.623 55.300 -0.542 0.000 1.100 142 M CB -0.408 31.564 32.600 -1.048 0.000 1.351 142 M HN 0.545 nan 8.290 nan 0.000 0.404 143 Y N -0.593 119.738 120.300 0.051 0.000 2.960 143 Y HA 0.329 4.879 4.550 -0.000 0.000 0.393 143 Y C 1.556 177.519 175.900 0.106 0.000 1.118 143 Y CA -0.657 57.474 58.100 0.050 0.000 1.850 143 Y CB -0.819 37.656 38.460 0.025 0.000 1.827 143 Y HN 0.158 nan 8.280 nan 0.000 0.463 144 A N 0.319 123.260 122.820 0.202 0.000 1.872 144 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 144 A C 2.019 179.721 177.584 0.197 0.000 1.187 144 A CA 1.029 53.216 52.037 0.250 0.000 0.614 144 A CB -0.407 18.760 19.000 0.279 0.000 0.826 144 A HN 0.517 nan 8.150 nan 0.000 0.442 145 L N 0.020 121.333 121.223 0.151 0.000 1.990 145 L HA -0.180 4.159 4.340 -0.000 0.000 0.213 145 L C 2.503 179.438 176.870 0.109 0.000 1.072 145 L CA 2.409 57.320 54.840 0.118 0.000 0.755 145 L CB -1.024 41.095 42.059 0.100 0.000 0.889 145 L HN 0.501 nan 8.230 nan 0.000 0.432 146 R N -0.052 120.515 120.500 0.113 0.000 2.091 146 R HA -0.181 4.158 4.340 -0.000 0.000 0.238 146 R C 2.182 178.520 176.300 0.065 0.000 1.136 146 R CA 1.849 57.996 56.100 0.078 0.000 0.959 146 R CB -0.312 30.044 30.300 0.093 0.000 0.856 146 R HN 0.512 nan 8.270 nan 0.000 0.437 147 E N -1.276 119.000 120.200 0.128 0.000 2.077 147 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 147 E C 1.730 178.322 176.600 -0.012 0.000 0.989 147 E CA 1.457 57.955 56.400 0.164 0.000 0.800 147 E CB -0.327 29.592 29.700 0.366 0.000 0.746 147 E HN 0.389 nan 8.360 nan 0.000 0.452 148 Y N 1.531 121.546 120.300 -0.476 0.000 2.114 148 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 148 Y C 1.958 177.606 175.900 -0.421 0.000 1.143 148 Y CA 1.491 58.996 58.100 -0.993 0.000 1.135 148 Y CB -0.387 37.522 38.460 -0.919 0.000 0.980 148 Y HN -0.064 nan 8.280 nan 0.000 0.499 149 L N -0.828 120.204 121.223 -0.319 0.000 2.079 149 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 149 L C 2.525 179.257 176.870 -0.230 0.000 1.081 149 L CA 1.547 56.202 54.840 -0.308 0.000 0.752 149 L CB -0.762 41.232 42.059 -0.108 0.000 0.896 149 L HN 0.155 nan 8.230 nan 0.000 0.433 150 S N -0.160 115.456 115.700 -0.139 0.000 2.368 150 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 150 S C 2.220 176.769 174.600 -0.086 0.000 1.029 150 S CA 1.171 59.322 58.200 -0.081 0.000 0.988 150 S CB -0.250 62.937 63.200 -0.022 0.000 0.838 150 S HN 0.498 nan 8.310 nan 0.000 0.462 151 A N 1.591 124.354 122.820 -0.095 0.000 1.902 151 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 151 A C 2.102 179.620 177.584 -0.110 0.000 1.181 151 A CA 1.469 53.483 52.037 -0.039 0.000 0.623 151 A CB -0.472 18.585 19.000 0.095 0.000 0.818 151 A HN 0.401 nan 8.150 nan 0.000 0.443 152 R N 0.045 120.382 120.500 -0.271 0.000 2.062 152 R HA -0.112 4.228 4.340 -0.000 0.000 0.229 152 R C 2.616 178.815 176.300 -0.168 0.000 1.128 152 R CA 1.741 57.675 56.100 -0.276 0.000 0.960 152 R CB -0.256 29.713 30.300 -0.552 0.000 0.855 152 R HN 0.680 nan 8.270 nan 0.000 0.432 153 S N -0.656 114.945 115.700 -0.165 0.000 2.399 153 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 153 S C 1.848 176.411 174.600 -0.063 0.000 1.022 153 S CA 1.680 59.819 58.200 -0.101 0.000 0.983 153 S CB -0.473 62.673 63.200 -0.090 0.000 0.803 153 S HN 0.285 nan 8.310 nan 0.000 0.480 154 T N 2.207 116.727 114.554 -0.055 0.000 2.720 154 T HA -0.033 4.317 4.350 -0.000 0.000 0.268 154 T C 1.865 176.551 174.700 -0.024 0.000 1.037 154 T CA 1.566 63.647 62.100 -0.031 0.000 1.144 154 T CB -0.560 68.296 68.868 -0.020 0.000 0.864 154 T HN 0.317 nan 8.240 nan 0.000 0.444 155 V N 1.216 121.114 119.914 -0.027 0.000 2.453 155 V HA -0.101 4.019 4.120 -0.000 0.000 0.247 155 V C 2.447 178.534 176.094 -0.011 0.000 1.048 155 V CA 1.430 63.723 62.300 -0.012 0.000 1.049 155 V CB -0.563 31.258 31.823 -0.003 0.000 0.672 155 V HN 0.516 nan 8.190 nan 0.000 0.457 156 E N 0.105 120.290 120.200 -0.025 0.000 2.058 156 E HA -0.281 4.068 4.350 -0.000 0.000 0.194 156 E C 1.968 178.558 176.600 -0.017 0.000 0.997 156 E CA 1.767 58.155 56.400 -0.021 0.000 0.801 156 E CB -0.207 29.470 29.700 -0.039 0.000 0.746 156 E HN 0.564 nan 8.360 nan 0.000 0.450 157 D N 0.443 120.831 120.400 -0.021 0.000 2.092 157 D HA -0.149 4.490 4.640 -0.000 0.000 0.193 157 D C 1.765 178.060 176.300 -0.009 0.000 0.994 157 D CA 1.260 55.250 54.000 -0.016 0.000 0.828 157 D CB -0.015 40.775 40.800 -0.017 0.000 0.963 157 D HN 0.033 nan 8.370 nan 0.000 0.450 158 K N -0.191 120.205 120.400 -0.007 0.000 2.103 158 K HA -0.087 4.232 4.320 -0.000 0.000 0.207 158 K C 2.229 178.829 176.600 0.000 0.000 1.048 158 K CA 0.650 56.935 56.287 -0.003 0.000 0.930 158 K CB -0.107 32.393 32.500 -0.001 0.000 0.716 158 K HN 0.195 nan 8.250 nan 0.000 0.444 159 L N 0.490 121.714 121.223 0.002 0.000 2.109 159 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 159 L C 2.201 179.072 176.870 0.002 0.000 1.086 159 L CA 0.909 55.752 54.840 0.006 0.000 0.760 159 L CB -0.227 41.841 42.059 0.014 0.000 0.910 159 L HN 0.154 nan 8.230 nan 0.000 0.437 160 L N -1.045 120.176 121.223 -0.003 0.000 2.102 160 L HA 0.203 4.542 4.340 -0.000 0.000 0.202 160 L C 1.240 178.106 176.870 -0.005 0.000 1.076 160 L CA 0.588 55.425 54.840 -0.005 0.000 0.761 160 L CB -0.778 41.276 42.059 -0.009 0.000 0.921 160 L HN 0.393 nan 8.230 nan 0.000 0.444 173 G N 0.496 109.296 108.800 -0.001 0.000 2.634 173 G HA2 0.497 4.457 3.960 -0.000 0.000 0.255 173 G HA3 0.497 4.457 3.960 -0.000 0.000 0.255 173 G C 0.671 175.573 174.900 0.002 0.000 1.205 173 G CA 0.526 45.626 45.100 0.001 0.000 0.884 173 G HN 1.287 nan 8.290 nan 0.000 0.549 174 S N -0.758 114.944 115.700 0.003 0.000 2.562 174 S HA 0.084 4.553 4.470 -0.000 0.000 0.281 174 S C 0.956 175.560 174.600 0.006 0.000 1.333 174 S CA -0.273 57.930 58.200 0.004 0.000 1.052 174 S CB 0.821 64.024 63.200 0.005 0.000 0.884 174 S HN 0.508 nan 8.310 nan 0.000 0.506 175 Q N 2.231 122.034 119.800 0.006 0.000 2.246 175 Q HA 0.129 4.469 4.340 -0.000 0.000 0.202 175 Q C 0.283 176.288 176.000 0.007 0.000 0.883 175 Q CA 0.017 55.823 55.803 0.006 0.000 0.952 175 Q CB 0.283 29.024 28.738 0.005 0.000 1.078 175 Q HN 0.616 nan 8.270 nan 0.000 0.493 176 S N 2.881 118.585 115.700 0.008 0.000 2.465 176 S HA 0.108 4.577 4.470 -0.000 0.000 0.280 176 S C -1.256 173.350 174.600 0.010 0.000 1.232 176 S CA -1.219 56.985 58.200 0.007 0.000 1.066 176 S CB 0.792 63.996 63.200 0.007 0.000 0.929 176 S HN 0.075 nan 8.310 nan 0.000 0.494 177 P HA -0.039 nan 4.420 nan 0.000 0.217 177 P C 1.259 178.564 177.300 0.008 0.000 1.150 177 P CA 0.933 64.039 63.100 0.010 0.000 0.832 177 P CB -0.013 31.692 31.700 0.008 0.000 0.787 178 S N -0.037 115.665 115.700 0.004 0.000 2.387 178 S HA -0.074 4.396 4.470 -0.000 0.000 0.226 178 S C 1.884 176.485 174.600 0.002 0.000 1.026 178 S CA 0.552 58.752 58.200 0.000 0.000 0.972 178 S CB -1.072 62.127 63.200 -0.001 0.000 0.814 178 S HN 0.045 nan 8.310 nan 0.000 0.477 179 L N 1.546 122.773 121.223 0.007 0.000 2.079 179 L HA -0.051 4.288 4.340 -0.000 0.000 0.210 179 L C 2.023 178.904 176.870 0.018 0.000 1.081 179 L CA 1.379 56.226 54.840 0.011 0.000 0.752 179 L CB -0.592 41.474 42.059 0.011 0.000 0.896 179 L HN 0.253 nan 8.230 nan 0.000 0.433 180 L N -1.027 120.211 121.223 0.025 0.000 2.027 180 L HA -0.167 4.172 4.340 -0.000 0.000 0.206 180 L C 2.295 179.183 176.870 0.030 0.000 1.074 180 L CA 1.758 56.627 54.840 0.048 0.000 0.745 180 L CB -0.589 41.503 42.059 0.055 0.000 0.898 180 L HN 0.254 nan 8.230 nan 0.000 0.433 181 L N -0.614 120.608 121.223 -0.003 0.000 2.131 181 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 181 L C 2.538 179.361 176.870 -0.077 0.000 1.092 181 L CA 1.485 56.293 54.840 -0.053 0.000 0.759 181 L CB -0.518 41.518 42.059 -0.038 0.000 0.903 181 L HN 0.457 nan 8.230 nan 0.000 0.435 182 E N 0.460 120.640 120.200 -0.033 0.000 2.072 182 E HA -0.269 4.081 4.350 -0.000 0.000 0.191 182 E C 2.232 178.821 176.600 -0.017 0.000 0.985 182 E CA 0.991 57.379 56.400 -0.020 0.000 0.801 182 E CB -0.015 29.686 29.700 0.002 0.000 0.750 182 E HN 0.292 nan 8.360 nan 0.000 0.452 183 L N 1.652 122.875 121.223 0.001 0.000 2.043 183 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 183 L C 2.536 179.388 176.870 -0.029 0.000 1.075 183 L CA 2.197 57.063 54.840 0.042 0.000 0.752 183 L CB -0.493 41.645 42.059 0.133 0.000 0.891 183 L HN 0.058 nan 8.230 nan 0.000 0.432 184 R N -1.282 119.037 120.500 -0.302 0.000 2.092 184 R HA -0.209 4.131 4.340 -0.000 0.000 0.231 184 R C 2.346 178.464 176.300 -0.302 0.000 1.119 184 R CA 1.513 57.162 56.100 -0.752 0.000 0.970 184 R CB -0.285 29.375 30.300 -1.066 0.000 0.864 184 R HN 0.421 nan 8.270 nan 0.000 0.440 185 Q N 0.610 120.316 119.800 -0.157 0.000 2.167 185 Q HA -0.022 4.317 4.340 -0.000 0.000 0.202 185 Q C 1.819 177.849 176.000 0.050 0.000 0.970 185 Q CA 1.495 57.264 55.803 -0.056 0.000 0.855 185 Q CB -0.075 28.641 28.738 -0.038 0.000 0.911 185 Q HN 0.484 nan 8.270 nan 0.000 0.438 186 I N 0.385 121.018 120.570 0.104 0.000 2.179 186 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 186 I C 1.496 177.859 176.117 0.410 0.000 1.088 186 I CA 1.421 62.891 61.300 0.284 0.000 1.357 186 I CB -0.273 37.857 38.000 0.217 0.000 1.051 186 I HN 0.184 nan 8.210 nan 0.000 0.409 187 D N 0.943 121.512 120.400 0.282 0.000 2.117 187 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 187 D C 2.239 178.654 176.300 0.192 0.000 0.987 187 D CA 1.593 55.774 54.000 0.302 0.000 0.829 187 D CB -0.264 40.689 40.800 0.254 0.000 0.961 187 D HN 0.349 nan 8.370 nan 0.000 0.460 188 A N 1.231 124.102 122.820 0.084 0.000 1.845 188 A HA -0.201 4.118 4.320 -0.000 0.000 0.215 188 A C 1.903 179.609 177.584 0.203 0.000 1.195 188 A CA 1.913 53.985 52.037 0.059 0.000 0.616 188 A CB -0.639 18.317 19.000 -0.073 0.000 0.832 188 A HN 0.028 nan 8.150 nan 0.000 0.443 189 D N -0.997 119.483 120.400 0.134 0.000 2.149 189 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 189 D C 1.560 177.832 176.300 -0.046 0.000 0.990 189 D CA 1.054 55.072 54.000 0.031 0.000 0.839 189 D CB -0.412 40.358 40.800 -0.050 0.000 0.948 189 D HN 0.477 nan 8.370 nan 0.000 0.460 190 F N 0.093 120.073 119.950 0.051 0.000 2.293 190 F HA -0.102 4.425 4.527 -0.001 0.000 0.300 190 F C 2.360 178.116 175.800 -0.074 0.000 1.086 190 F CA 0.651 58.648 58.000 -0.006 0.000 1.375 190 F CB -0.061 38.946 39.000 0.010 0.000 1.045 190 F HN -0.070 nan 8.300 nan 0.000 0.516 191 M N -1.053 118.616 119.600 0.115 0.000 2.236 191 M HA -0.086 4.394 4.480 -0.000 0.000 0.266 191 M C 2.295 178.571 176.300 -0.040 0.000 1.070 191 M CA 1.036 56.362 55.300 0.044 0.000 1.137 191 M CB -1.255 31.415 32.600 0.117 0.000 1.378 191 M HN 0.221 nan 8.290 nan 0.000 0.426 192 L N 1.147 122.340 121.223 -0.050 0.000 2.012 192 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 192 L C 2.222 178.976 176.870 -0.193 0.000 1.073 192 L CA 2.019 56.727 54.840 -0.220 0.000 0.748 192 L CB -0.661 41.276 42.059 -0.205 0.000 0.891 192 L HN 0.199 nan 8.230 nan 0.000 0.431 193 K N -1.221 119.067 120.400 -0.187 0.000 2.147 193 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 193 K C 1.893 178.349 176.600 -0.242 0.000 1.049 193 K CA 1.415 57.571 56.287 -0.219 0.000 0.936 193 K CB -0.213 32.116 32.500 -0.285 0.000 0.722 193 K HN 0.302 nan 8.250 nan 0.000 0.446 194 V N 1.543 121.306 119.914 -0.251 0.000 2.453 194 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 194 V C 1.890 177.806 176.094 -0.297 0.000 1.048 194 V CA 1.586 63.653 62.300 -0.389 0.000 1.049 194 V CB -0.356 31.261 31.823 -0.343 0.000 0.672 194 V HN 0.315 nan 8.190 nan 0.000 0.457 195 E N 0.371 120.449 120.200 -0.203 0.000 2.038 195 E HA -0.203 4.146 4.350 -0.000 0.000 0.195 195 E C 2.254 178.772 176.600 -0.136 0.000 1.000 195 E CA 1.437 57.743 56.400 -0.155 0.000 0.803 195 E CB -0.238 29.367 29.700 -0.158 0.000 0.750 195 E HN 0.487 nan 8.360 nan 0.000 0.448 196 L N 0.575 121.709 121.223 -0.148 0.000 2.017 196 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 196 L C 2.662 179.482 176.870 -0.084 0.000 1.073 196 L CA 1.030 55.802 54.840 -0.113 0.000 0.745 196 L CB -0.590 41.389 42.059 -0.134 0.000 0.894 196 L HN 0.148 nan 8.230 nan 0.000 0.432 197 A N 0.415 123.154 122.820 -0.135 0.000 1.933 197 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 197 A C 2.442 180.038 177.584 0.020 0.000 1.175 197 A CA 2.259 54.253 52.037 -0.071 0.000 0.628 197 A CB -0.935 17.964 19.000 -0.169 0.000 0.814 197 A HN 0.552 nan 8.150 nan 0.000 0.444 198 T N -2.536 111.981 114.554 -0.061 0.000 2.777 198 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 198 T C 1.848 176.562 174.700 0.024 0.000 1.040 198 T CA 1.939 64.053 62.100 0.023 0.000 1.141 198 T CB -1.197 67.661 68.868 -0.016 0.000 0.868 198 T HN 0.393 nan 8.240 nan 0.000 0.444 199 T N 0.956 115.513 114.554 0.006 0.000 2.652 199 T HA -0.178 4.171 4.350 -0.000 0.000 0.267 199 T C 1.781 176.504 174.700 0.039 0.000 1.039 199 T CA 1.879 63.986 62.100 0.012 0.000 1.153 199 T CB -0.758 68.114 68.868 0.006 0.000 0.863 199 T HN 0.619 nan 8.240 nan 0.000 0.428 200 H N 0.917 119.967 119.070 -0.034 0.000 2.319 200 H HA -0.028 4.528 4.556 -0.000 0.000 0.299 200 H C 2.068 177.382 175.328 -0.025 0.000 1.092 200 H CA 1.406 57.438 56.048 -0.026 0.000 1.302 200 H CB -0.566 29.182 29.762 -0.023 0.000 1.373 200 H HN 0.176 nan 8.280 nan 0.000 0.497 201 L N -0.131 121.126 121.223 0.055 0.000 2.083 201 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 201 L C 2.238 179.041 176.870 -0.111 0.000 1.083 201 L CA 1.821 56.641 54.840 -0.033 0.000 0.752 201 L CB -0.757 41.324 42.059 0.036 0.000 0.899 201 L HN 0.224 nan 8.230 nan 0.000 0.433 202 S N -1.115 114.540 115.700 -0.075 0.000 2.356 202 S HA -0.188 4.281 4.470 -0.000 0.000 0.223 202 S C 1.805 176.347 174.600 -0.098 0.000 1.032 202 S CA 1.731 59.879 58.200 -0.086 0.000 1.005 202 S CB -0.713 62.458 63.200 -0.048 0.000 0.867 202 S HN 0.580 nan 8.310 nan 0.000 0.449 203 T N 2.982 117.473 114.554 -0.106 0.000 2.665 203 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 203 T C 1.884 176.508 174.700 -0.126 0.000 1.035 203 T CA 1.308 63.342 62.100 -0.110 0.000 1.151 203 T CB -0.329 68.459 68.868 -0.133 0.000 0.862 203 T HN 0.227 nan 8.240 nan 0.000 0.438 204 M N 0.702 120.190 119.600 -0.185 0.000 2.117 204 M HA -0.031 4.449 4.480 -0.000 0.000 0.262 204 M C 2.530 178.755 176.300 -0.125 0.000 1.065 204 M CA 1.098 56.302 55.300 -0.160 0.000 1.114 204 M CB -1.361 31.123 32.600 -0.194 0.000 1.361 204 M HN 0.143 nan 8.290 nan 0.000 0.408 205 V N 0.249 120.053 119.914 -0.185 0.000 2.343 205 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 205 V C 2.528 178.595 176.094 -0.044 0.000 1.051 205 V CA 1.589 63.753 62.300 -0.227 0.000 1.036 205 V CB -0.662 30.923 31.823 -0.396 0.000 0.654 205 V HN 0.444 nan 8.190 nan 0.000 0.451 206 R N 0.050 120.528 120.500 -0.037 0.000 2.075 206 R HA -0.093 4.246 4.340 -0.000 0.000 0.232 206 R C 2.468 178.793 176.300 0.043 0.000 1.126 206 R CA 1.396 57.505 56.100 0.015 0.000 0.963 206 R CB -0.611 29.687 30.300 -0.003 0.000 0.858 206 R HN 0.529 nan 8.270 nan 0.000 0.435 207 A N 0.831 123.662 122.820 0.019 0.000 1.908 207 A HA -0.133 4.186 4.320 -0.000 0.000 0.218 207 A C 2.347 179.982 177.584 0.086 0.000 1.181 207 A CA 1.578 53.637 52.037 0.037 0.000 0.627 207 A CB -0.516 18.488 19.000 0.007 0.000 0.818 207 A HN 0.126 nan 8.150 nan 0.000 0.445 208 V N -0.033 119.948 119.914 0.111 0.000 2.453 208 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 208 V C 2.370 178.610 176.094 0.244 0.000 1.048 208 V CA 1.717 64.136 62.300 0.198 0.000 1.049 208 V CB -0.725 31.266 31.823 0.279 0.000 0.672 208 V HN 0.553 nan 8.190 nan 0.000 0.457 209 I N 0.845 121.550 120.570 0.225 0.000 2.127 209 I HA -0.292 3.878 4.170 -0.000 0.000 0.241 209 I C 2.490 178.728 176.117 0.203 0.000 1.075 209 I CA 2.218 63.641 61.300 0.206 0.000 1.334 209 I CB -0.519 37.577 38.000 0.159 0.000 1.040 209 I HN 0.397 nan 8.210 nan 0.000 0.405 210 N N 1.039 119.831 118.700 0.154 0.000 2.043 210 N HA -0.195 4.545 4.740 -0.000 0.000 0.193 210 N C 1.816 177.419 175.510 0.154 0.000 1.037 210 N CA 1.974 55.105 53.050 0.136 0.000 0.851 210 N CB -0.207 38.336 38.487 0.093 0.000 1.027 210 N HN 0.336 nan 8.380 nan 0.000 0.422 211 A N -0.867 122.045 122.820 0.153 0.000 1.908 211 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 211 A C 2.246 179.936 177.584 0.177 0.000 1.181 211 A CA 1.481 53.602 52.037 0.140 0.000 0.627 211 A CB -1.239 17.840 19.000 0.131 0.000 0.818 211 A HN 0.608 nan 8.150 nan 0.000 0.445 212 Y N 0.302 120.677 120.300 0.125 0.000 2.133 212 Y HA -0.105 4.445 4.550 -0.000 0.000 0.287 212 Y C 2.021 178.055 175.900 0.224 0.000 1.134 212 Y CA 1.886 60.077 58.100 0.153 0.000 1.133 212 Y CB -0.221 38.312 38.460 0.122 0.000 0.987 212 Y HN 0.198 nan 8.280 nan 0.000 0.502 213 L N -0.307 121.147 121.223 0.384 0.000 2.141 213 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 213 L C 2.209 179.254 176.870 0.291 0.000 1.094 213 L CA 1.005 56.062 54.840 0.361 0.000 0.763 213 L CB -0.512 41.732 42.059 0.308 0.000 0.908 213 L HN 0.320 nan 8.230 nan 0.000 0.437 214 L N -0.522 120.803 121.223 0.171 0.000 2.291 214 L HA -0.088 4.251 4.340 -0.000 0.000 0.214 214 L C 1.475 178.347 176.870 0.003 0.000 1.120 214 L CA 0.728 55.621 54.840 0.089 0.000 0.799 214 L CB -0.241 41.855 42.059 0.061 0.000 0.925 214 L HN 0.382 nan 8.230 nan 0.000 0.446 215 N N -1.094 117.591 118.700 -0.025 0.000 2.159 215 N HA -0.025 4.715 4.740 -0.000 0.000 0.217 215 N C 1.468 176.843 175.510 -0.225 0.000 1.223 215 N CA 0.002 52.977 53.050 -0.124 0.000 0.896 215 N CB 0.370 38.813 38.487 -0.073 0.000 1.064 215 N HN 0.490 nan 8.380 nan 0.000 0.518 216 W N 2.057 123.143 121.300 -0.357 0.000 2.374 216 W HA 0.009 4.669 4.660 -0.000 0.000 0.288 216 W C 1.039 177.406 176.519 -0.253 0.000 1.218 216 W CA 0.371 57.421 57.345 -0.491 0.000 1.245 216 W CB -0.585 28.495 29.460 -0.633 0.000 1.126 216 W HN -0.083 nan 8.180 nan 0.000 0.545 217 K N 0.840 120.583 120.400 -1.095 0.000 2.057 217 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 217 K C 2.242 178.582 176.600 -0.433 0.000 1.049 217 K CA 1.655 57.337 56.287 -1.008 0.000 0.931 217 K CB -0.131 31.742 32.500 -1.046 0.000 0.714 217 K HN -0.098 nan 8.250 nan 0.000 0.440 218 K N 0.852 121.053 120.400 -0.331 0.000 2.217 218 K HA -0.028 4.291 4.320 -0.000 0.000 0.202 218 K C 2.105 178.622 176.600 -0.138 0.000 1.051 218 K CA 0.757 56.926 56.287 -0.197 0.000 0.952 218 K CB -0.145 32.256 32.500 -0.164 0.000 0.736 218 K HN 0.176 nan 8.250 nan 0.000 0.453 219 L N 0.776 121.922 121.223 -0.128 0.000 2.042 219 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 219 L C 2.225 179.082 176.870 -0.022 0.000 1.076 219 L CA 0.972 55.775 54.840 -0.063 0.000 0.749 219 L CB -0.450 41.580 42.059 -0.048 0.000 0.893 219 L HN 0.076 nan 8.230 nan 0.000 0.432 220 I N -1.300 119.269 120.570 -0.002 0.000 2.296 220 I HA -0.086 4.084 4.170 -0.000 0.000 0.242 220 I C 0.965 177.073 176.117 -0.014 0.000 1.087 220 I CA 1.059 62.380 61.300 0.034 0.000 1.393 220 I CB -0.722 37.347 38.000 0.115 0.000 1.093 220 I HN 0.270 nan 8.210 nan 0.000 0.421 221 Q N 2.041 121.804 119.800 -0.061 0.000 2.644 221 Q HA 0.267 4.607 4.340 -0.000 0.000 0.245 221 Q C -1.838 174.107 176.000 -0.091 0.000 1.064 221 Q CA -1.706 54.055 55.803 -0.070 0.000 0.860 221 Q CB 1.208 29.899 28.738 -0.079 0.000 1.145 221 Q HN 0.275 nan 8.270 nan 0.000 0.515 222 P HA -0.007 nan 4.420 nan 0.000 0.245 222 P C -0.180 177.074 177.300 -0.077 0.000 1.212 222 P CA 0.439 63.487 63.100 -0.087 0.000 0.774 222 P CB 0.760 32.408 31.700 -0.086 0.000 0.999 223 R N -0.531 119.928 120.500 -0.068 0.000 2.651 223 R HA 0.539 4.879 4.340 -0.000 0.000 0.278 223 R C -0.764 175.502 176.300 -0.058 0.000 1.010 223 R CA -0.380 55.684 56.100 -0.059 0.000 0.896 223 R CB 2.174 32.443 30.300 -0.052 0.000 1.211 223 R HN -0.100 nan 8.270 nan 0.000 0.456 224 T N -1.290 113.231 114.554 -0.054 0.000 3.109 224 T HA 0.531 4.881 4.350 -0.000 0.000 0.311 224 T C -0.288 174.386 174.700 -0.044 0.000 1.011 224 T CA -0.969 61.100 62.100 -0.052 0.000 1.026 224 T CB 1.927 70.760 68.868 -0.057 0.000 1.047 224 T HN 0.655 nan 8.240 nan 0.000 0.448 225 G N 1.661 110.434 108.800 -0.044 0.000 2.744 225 G HA2 0.510 4.470 3.960 -0.000 0.000 0.309 225 G HA3 0.510 4.470 3.960 -0.000 0.000 0.309 225 G C -0.296 174.583 174.900 -0.036 0.000 1.328 225 G CA -0.682 44.398 45.100 -0.032 0.000 1.034 225 G HN 0.743 nan 8.290 nan 0.000 0.518 226 T N 2.416 116.957 114.554 -0.023 0.000 2.776 226 T HA 0.150 4.500 4.350 -0.000 0.000 0.292 226 T C 0.122 174.835 174.700 0.022 0.000 0.921 226 T CA -0.041 62.021 62.100 -0.064 0.000 1.038 226 T CB 0.732 69.557 68.868 -0.071 0.000 0.910 226 T HN 0.383 nan 8.240 nan 0.000 0.536 227 D N 1.706 122.109 120.400 0.006 0.000 2.519 227 D HA 0.031 4.671 4.640 -0.000 0.000 0.238 227 D C 1.428 177.825 176.300 0.162 0.000 1.192 227 D CA -0.139 53.967 54.000 0.177 0.000 0.835 227 D CB -0.008 40.832 40.800 0.066 0.000 0.975 227 D HN 0.514 nan 8.370 nan 0.000 0.490 228 H N 0.377 119.503 119.070 0.094 0.000 2.431 228 H HA -0.094 4.462 4.556 -0.000 0.000 0.297 228 H C 1.812 177.151 175.328 0.018 0.000 1.115 228 H CA 0.988 57.063 56.048 0.044 0.000 1.277 228 H CB 0.103 29.875 29.762 0.016 0.000 1.372 228 H HN 0.317 nan 8.280 nan 0.000 0.516 229 M N -0.464 119.206 119.600 0.116 0.000 2.476 229 M HA -0.048 4.432 4.480 -0.000 0.000 0.262 229 M C -0.120 176.001 176.300 -0.297 0.000 1.079 229 M CA 0.808 56.019 55.300 -0.149 0.000 1.104 229 M CB 0.147 32.533 32.600 -0.357 0.000 1.409 229 M HN 0.043 nan 8.290 nan 0.000 0.467 230 Y N -1.247 119.072 120.300 0.031 0.000 2.429 230 Y HA 0.513 5.063 4.550 -0.000 0.000 0.342 230 Y C 0.190 176.101 175.900 0.019 0.000 1.004 230 Y CA -0.720 57.390 58.100 0.017 0.000 1.075 230 Y CB 1.688 40.152 38.460 0.007 0.000 1.214 230 Y HN -0.181 nan 8.280 nan 0.000 0.455 231 S N 0.000 115.793 115.700 0.156 0.000 2.498 231 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 231 S CA 0.000 58.258 58.200 0.097 0.000 1.107 231 S CB 0.000 63.236 63.200 0.060 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517