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 2b82_1_B DATA FIRST_RESID 2 DATA SEQUENCE SPSPLNPGTN VARLAEQAPI HWVSVAQIEN SLAGRPPMAV GFDIDDTVLF DATA SEQUENCE SSPGFWRGKK TFSPESEDYL KNPVFWEKMN NGWDEFSIPK EVARQLIDMH DATA SEQUENCE VRRGDAIFFV TGRSPTKTET VSKTLADNFH IPATNMNPVI FAGDKPGQNT DATA SEQUENCE KSQWLQDKNI RIFYGDSDND ITAARDVGAR GIRILRASNS TYKPLPQAGA DATA SEQUENCE FGEEVIVNSE Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.605 174.600 0.008 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.205 63.200 0.008 0.000 0.593 3 P HA 0.743 nan 4.420 nan 0.000 0.274 3 P C -0.588 176.715 177.300 0.006 0.000 1.237 3 P CA -0.343 62.761 63.100 0.006 0.000 0.793 3 P CB 0.900 32.603 31.700 0.006 0.000 0.977 4 S N -0.099 115.604 115.700 0.005 0.000 2.607 4 S HA 0.637 5.093 4.470 -0.023 0.000 0.273 4 S C -2.998 171.604 174.600 0.004 0.000 1.148 4 S CA -1.189 57.014 58.200 0.005 0.000 0.833 4 S CB 0.259 63.462 63.200 0.005 0.000 1.130 4 S HN 0.340 nan 8.310 nan 0.000 0.470 5 P HA 0.216 nan 4.420 nan 0.000 0.266 5 P C 0.813 178.114 177.300 0.003 0.000 1.195 5 P CA -0.576 62.526 63.100 0.003 0.000 0.768 5 P CB 0.331 32.033 31.700 0.003 0.000 0.838 6 L N 2.286 123.510 121.223 0.002 0.000 2.042 6 L HA -0.075 4.251 4.340 -0.023 0.000 0.210 6 L C 0.357 177.227 176.870 0.001 0.000 1.076 6 L CA 1.872 56.713 54.840 0.002 0.000 0.749 6 L CB -0.325 41.734 42.059 0.001 0.000 0.893 6 L HN 0.352 nan 8.230 nan 0.000 0.432 7 N N 0.079 118.780 118.700 0.001 0.000 2.851 7 N HA 0.264 4.990 4.740 -0.023 0.000 0.248 7 N C -1.770 173.741 175.510 0.001 0.000 1.221 7 N CA -0.662 52.389 53.050 0.001 0.000 0.847 7 N CB 0.987 39.474 38.487 0.000 0.000 1.150 7 N HN 0.262 nan 8.380 nan 0.000 0.507 8 P HA 0.041 nan 4.420 nan 0.000 0.222 8 P C 0.848 178.149 177.300 0.002 0.000 1.153 8 P CA 0.723 63.824 63.100 0.002 0.000 0.798 8 P CB 0.566 32.268 31.700 0.003 0.000 0.796 9 G N -0.859 107.942 108.800 0.002 0.000 2.752 9 G HA2 -0.085 3.861 3.960 -0.023 0.000 0.234 9 G HA3 -0.085 3.861 3.960 -0.023 0.000 0.234 9 G C -0.409 174.492 174.900 0.002 0.000 1.367 9 G CA 0.021 45.122 45.100 0.001 0.000 0.879 9 G HN 0.636 nan 8.290 nan 0.000 0.563 10 T N -1.166 113.389 114.554 0.002 0.000 2.661 10 T HA 0.638 4.974 4.350 -0.023 0.000 0.305 10 T C -0.834 173.867 174.700 0.003 0.000 1.441 10 T CA 0.604 62.706 62.100 0.003 0.000 0.999 10 T CB 1.355 70.225 68.868 0.003 0.000 1.650 10 T HN 2.086 nan 8.240 nan 0.000 0.489 11 N N -0.838 117.864 118.700 0.003 0.000 2.732 11 N HA 0.461 5.187 4.740 -0.023 0.000 0.259 11 N C 0.140 175.652 175.510 0.004 0.000 1.402 11 N CA -0.620 52.432 53.050 0.003 0.000 0.829 11 N CB 1.133 39.622 38.487 0.003 0.000 1.495 11 N HN 0.300 nan 8.380 nan 0.000 0.511 12 V N -0.123 119.793 119.914 0.003 0.000 3.041 12 V HA 0.064 4.170 4.120 -0.023 0.000 0.260 12 V C 1.980 178.078 176.094 0.005 0.000 1.105 12 V CA 1.952 64.254 62.300 0.003 0.000 1.125 12 V CB -1.129 30.695 31.823 0.002 0.000 0.730 12 V HN 0.839 nan 8.190 nan 0.000 0.479 13 A N 0.313 123.136 122.820 0.006 0.000 1.877 13 A HA -0.195 4.111 4.320 -0.023 0.000 0.216 13 A C 2.309 179.898 177.584 0.009 0.000 1.186 13 A CA 1.767 53.809 52.037 0.007 0.000 0.620 13 A CB -0.512 18.492 19.000 0.007 0.000 0.822 13 A HN 0.543 nan 8.150 nan 0.000 0.443 14 R N -0.568 119.937 120.500 0.009 0.000 2.081 14 R HA -0.023 4.304 4.340 -0.023 0.000 0.235 14 R C 2.060 178.367 176.300 0.011 0.000 1.131 14 R CA 1.356 57.462 56.100 0.010 0.000 0.960 14 R CB -0.559 29.747 30.300 0.009 0.000 0.856 14 R HN 0.500 nan 8.270 nan 0.000 0.436 15 L N 0.079 121.306 121.223 0.008 0.000 2.083 15 L HA -0.122 4.204 4.340 -0.023 0.000 0.209 15 L C 2.362 179.237 176.870 0.007 0.000 1.083 15 L CA 1.219 56.062 54.840 0.006 0.000 0.752 15 L CB -0.350 41.710 42.059 0.003 0.000 0.899 15 L HN 0.225 nan 8.230 nan 0.000 0.433 16 A N -1.182 121.643 122.820 0.009 0.000 2.238 16 A HA -0.012 4.294 4.320 -0.023 0.000 0.210 16 A C 0.973 178.567 177.584 0.018 0.000 1.179 16 A CA -0.207 51.836 52.037 0.010 0.000 0.827 16 A CB -0.278 18.728 19.000 0.009 0.000 0.856 16 A HN 0.329 nan 8.150 nan 0.000 0.488 17 E N 1.211 121.423 120.200 0.021 0.000 2.415 17 E HA 0.107 4.443 4.350 -0.023 0.000 0.263 17 E C -0.673 175.953 176.600 0.043 0.000 0.995 17 E CA 0.102 56.519 56.400 0.028 0.000 0.915 17 E CB 0.295 30.010 29.700 0.025 0.000 0.951 17 E HN 0.304 nan 8.360 nan 0.000 0.449 18 Q N 1.743 121.576 119.800 0.055 0.000 2.340 18 Q HA 0.426 4.752 4.340 -0.023 0.000 0.268 18 Q C -0.822 175.232 176.000 0.090 0.000 1.031 18 Q CA -0.741 55.115 55.803 0.089 0.000 0.804 18 Q CB 2.020 30.818 28.738 0.101 0.000 1.286 18 Q HN 0.618 nan 8.270 nan 0.000 0.448 19 A N 4.045 126.935 122.820 0.117 0.000 2.462 19 A HA 0.399 4.705 4.320 -0.023 0.000 0.243 19 A C -1.792 175.842 177.584 0.083 0.000 1.076 19 A CA -0.886 51.202 52.037 0.085 0.000 0.773 19 A CB -0.358 18.691 19.000 0.082 0.000 1.010 19 A HN 0.427 nan 8.150 nan 0.000 0.493 20 P HA 0.335 nan 4.420 nan 0.000 0.260 20 P C -0.948 176.329 177.300 -0.039 0.000 1.651 20 P CA 0.575 63.682 63.100 0.012 0.000 1.139 20 P CB -0.190 31.508 31.700 -0.004 0.000 1.756 21 I N 1.662 122.194 120.570 -0.063 0.000 2.569 21 I HA 0.214 4.370 4.170 -0.023 0.000 0.296 21 I C 0.672 176.671 176.117 -0.196 0.000 1.028 21 I CA -1.037 60.107 61.300 -0.260 0.000 1.082 21 I CB 2.254 39.878 38.000 -0.626 0.000 1.264 21 I HN 0.305 nan 8.210 nan 0.000 0.429 22 H N 5.736 124.641 119.070 -0.274 0.000 3.092 22 H HA 0.137 4.678 4.556 -0.026 0.000 0.263 22 H C -1.098 174.134 175.328 -0.160 0.000 1.611 22 H CA -0.601 55.363 56.048 -0.141 0.000 1.457 22 H CB 0.233 29.944 29.762 -0.086 0.000 1.731 22 H HN 0.441 nan 8.280 nan 0.000 0.532 23 W N 5.047 126.472 121.300 0.208 0.000 2.238 23 W HA 0.284 4.951 4.660 0.012 0.000 0.321 23 W C -0.236 176.337 176.519 0.090 0.000 1.293 23 W CA -0.432 56.972 57.345 0.099 0.000 1.204 23 W CB 0.849 30.354 29.460 0.074 0.000 1.167 23 W HN 0.258 nan 8.180 nan 0.000 0.553 24 V N 0.350 120.434 119.914 0.283 0.000 3.078 24 V HA 0.798 4.904 4.120 -0.023 0.000 0.311 24 V C -0.211 175.970 176.094 0.144 0.000 1.138 24 V CA -1.158 61.233 62.300 0.153 0.000 1.007 24 V CB 1.369 33.199 31.823 0.012 0.000 1.045 24 V HN 0.523 nan 8.190 nan 0.000 0.432 25 S N 0.964 116.722 115.700 0.096 0.000 2.681 25 S HA 0.612 5.068 4.470 -0.023 0.000 0.299 25 S C 0.837 175.465 174.600 0.048 0.000 1.113 25 S CA -0.089 58.149 58.200 0.063 0.000 1.013 25 S CB 1.495 64.722 63.200 0.045 0.000 1.076 25 S HN 1.042 nan 8.310 nan 0.000 0.534 26 V N 1.464 121.395 119.914 0.027 0.000 2.332 26 V HA -0.184 3.922 4.120 -0.023 0.000 0.248 26 V C 2.992 179.091 176.094 0.008 0.000 1.055 26 V CA 2.478 64.785 62.300 0.013 0.000 1.038 26 V CB -1.753 30.064 31.823 -0.010 0.000 0.651 26 V HN 1.014 nan 8.190 nan 0.000 0.450 27 A N -0.843 121.983 122.820 0.011 0.000 1.933 27 A HA -0.301 4.005 4.320 -0.023 0.000 0.218 27 A C 2.186 179.780 177.584 0.018 0.000 1.175 27 A CA 2.037 54.080 52.037 0.010 0.000 0.628 27 A CB -0.474 18.534 19.000 0.013 0.000 0.814 27 A HN 0.639 nan 8.150 nan 0.000 0.444 28 Q N -0.627 119.192 119.800 0.031 0.000 2.119 28 Q HA -0.065 4.261 4.340 -0.023 0.000 0.201 28 Q C 1.997 178.019 176.000 0.035 0.000 0.972 28 Q CA 1.418 57.245 55.803 0.040 0.000 0.847 28 Q CB -0.296 28.478 28.738 0.060 0.000 0.903 28 Q HN 0.755 nan 8.270 nan 0.000 0.433 29 I N 0.614 121.205 120.570 0.036 0.000 2.179 29 I HA -0.284 3.872 4.170 -0.023 0.000 0.242 29 I C 2.445 178.574 176.117 0.019 0.000 1.088 29 I CA 1.265 62.590 61.300 0.042 0.000 1.357 29 I CB -0.253 37.799 38.000 0.087 0.000 1.051 29 I HN 0.269 nan 8.210 nan 0.000 0.409 30 E N 1.228 121.423 120.200 -0.007 0.000 2.058 30 E HA -0.300 4.036 4.350 -0.023 0.000 0.194 30 E C 2.083 178.679 176.600 -0.007 0.000 0.997 30 E CA 1.561 57.942 56.400 -0.031 0.000 0.801 30 E CB -0.164 29.510 29.700 -0.043 0.000 0.746 30 E HN 0.410 nan 8.360 nan 0.000 0.450 31 N N 0.063 118.766 118.700 0.006 0.000 2.104 31 N HA -0.181 4.545 4.740 -0.023 0.000 0.190 31 N C 1.932 177.453 175.510 0.018 0.000 1.024 31 N CA 1.722 54.780 53.050 0.013 0.000 0.853 31 N CB -0.120 38.378 38.487 0.019 0.000 1.008 31 N HN 0.209 nan 8.380 nan 0.000 0.424 32 S N 0.209 115.923 115.700 0.023 0.000 2.474 32 S HA -0.030 4.426 4.470 -0.023 0.000 0.235 32 S C 1.838 176.452 174.600 0.023 0.000 0.997 32 S CA 0.538 58.753 58.200 0.026 0.000 0.949 32 S CB -0.269 62.949 63.200 0.029 0.000 0.766 32 S HN 0.366 nan 8.310 nan 0.000 0.517 33 L N 1.008 122.244 121.223 0.021 0.000 2.640 33 L HA 0.441 4.767 4.340 -0.023 0.000 0.230 33 L C 1.150 178.032 176.870 0.020 0.000 1.123 33 L CA -0.169 54.686 54.840 0.025 0.000 0.900 33 L CB -0.376 41.703 42.059 0.034 0.000 1.146 33 L HN 0.295 nan 8.230 nan 0.000 0.484 34 A N 0.492 123.321 122.820 0.015 0.000 2.546 34 A HA 0.364 4.670 4.320 -0.023 0.000 0.243 34 A C 1.494 179.088 177.584 0.015 0.000 1.063 34 A CA 0.895 52.940 52.037 0.013 0.000 0.757 34 A CB -0.278 18.729 19.000 0.011 0.000 0.991 34 A HN 0.610 nan 8.150 nan 0.000 0.503 35 G N 2.145 110.955 108.800 0.016 0.000 2.205 35 G HA2 -0.257 3.689 3.960 -0.023 0.000 0.261 35 G HA3 -0.257 3.689 3.960 -0.023 0.000 0.261 35 G C 0.470 175.381 174.900 0.019 0.000 0.980 35 G CA 0.515 45.625 45.100 0.016 0.000 0.632 35 G HN 0.920 nan 8.290 nan 0.000 0.533 36 R N 1.822 122.336 120.500 0.023 0.000 2.347 36 R HA 0.390 4.716 4.340 -0.023 0.000 0.304 36 R C -1.752 174.568 176.300 0.033 0.000 1.072 36 R CA -1.103 55.013 56.100 0.027 0.000 0.980 36 R CB 0.675 30.993 30.300 0.031 0.000 0.986 36 R HN 0.255 nan 8.270 nan 0.000 0.448 37 P HA 0.110 nan 4.420 nan 0.000 0.271 37 P C -2.512 174.816 177.300 0.047 0.000 1.244 37 P CA -1.309 61.812 63.100 0.035 0.000 0.793 37 P CB -0.330 31.387 31.700 0.029 0.000 0.984 38 P HA 0.027 nan 4.420 nan 0.000 0.263 38 P C -0.097 177.242 177.300 0.065 0.000 1.175 38 P CA 1.010 64.149 63.100 0.066 0.000 0.761 38 P CB 0.011 31.746 31.700 0.058 0.000 0.794 39 M N 0.744 120.392 119.600 0.080 0.000 2.716 39 M HA 0.807 5.273 4.480 -0.023 0.000 0.278 39 M C -1.428 174.928 176.300 0.092 0.000 1.281 39 M CA -1.382 53.960 55.300 0.071 0.000 0.814 39 M CB 2.081 34.713 32.600 0.053 0.000 1.719 39 M HN 0.165 nan 8.290 nan 0.000 0.457 40 A N 1.673 124.550 122.820 0.095 0.000 2.328 40 A HA 0.691 4.997 4.320 -0.023 0.000 0.284 40 A C -0.207 177.419 177.584 0.070 0.000 1.160 40 A CA -0.477 51.658 52.037 0.163 0.000 0.818 40 A CB 0.244 19.349 19.000 0.174 0.000 1.087 40 A HN 1.265 nan 8.150 nan 0.000 0.504 41 V N 0.125 120.084 119.914 0.075 0.000 3.001 41 V HA 1.020 5.127 4.120 -0.023 0.000 0.314 41 V C 0.086 176.188 176.094 0.013 0.000 1.099 41 V CA -0.090 62.156 62.300 -0.091 0.000 0.989 41 V CB 1.639 33.225 31.823 -0.395 0.000 1.040 41 V HN 1.442 nan 8.190 nan 0.000 0.434 42 G N 0.996 109.757 108.800 -0.065 0.000 2.612 42 G HA2 0.775 4.721 3.960 -0.023 0.000 0.298 42 G HA3 0.775 4.721 3.960 -0.023 0.000 0.298 42 G C -1.903 172.866 174.900 -0.218 0.000 1.336 42 G CA -0.683 44.499 45.100 0.138 0.000 0.953 42 G HN 0.649 nan 8.290 nan 0.000 0.482 43 F N 0.180 120.049 119.950 -0.134 0.000 2.529 43 F HA 0.336 4.848 4.527 -0.025 0.000 0.320 43 F C 0.259 175.986 175.800 -0.123 0.000 1.118 43 F CA -0.710 57.128 58.000 -0.270 0.000 0.915 43 F CB 2.481 41.349 39.000 -0.221 0.000 1.161 43 F HN 0.514 nan 8.300 nan 0.000 0.445 44 D N 1.880 122.156 120.400 -0.207 0.000 2.378 44 D HA 0.143 4.769 4.640 -0.023 0.000 0.238 44 D C 0.735 177.178 176.300 0.239 0.000 1.180 44 D CA 0.526 54.586 54.000 0.100 0.000 0.895 44 D CB 0.825 41.627 40.800 0.003 0.000 1.192 44 D HN 0.459 nan 8.370 nan 0.000 0.438 45 I N 0.051 120.752 120.570 0.219 0.000 2.834 45 I HA 0.030 4.186 4.170 -0.023 0.000 0.239 45 I C 0.300 176.530 176.117 0.187 0.000 1.073 45 I CA -0.086 61.330 61.300 0.193 0.000 1.459 45 I CB -0.122 37.950 38.000 0.120 0.000 1.288 45 I HN 0.312 nan 8.210 nan 0.000 0.455 46 D N 2.630 123.148 120.400 0.197 0.000 2.371 46 D HA 0.002 4.628 4.640 -0.023 0.000 0.256 46 D C -0.091 176.307 176.300 0.163 0.000 1.193 46 D CA 0.671 54.785 54.000 0.189 0.000 0.881 46 D CB 0.844 41.755 40.800 0.184 0.000 1.143 46 D HN 0.227 nan 8.370 nan 0.000 0.473 47 D N 1.199 121.699 120.400 0.165 0.000 3.046 47 D HA -0.160 4.466 4.640 -0.023 0.000 0.210 47 D C 0.913 177.315 176.300 0.171 0.000 1.124 47 D CA 1.355 55.466 54.000 0.184 0.000 0.986 47 D CB -0.786 40.111 40.800 0.161 0.000 1.118 47 D HN 0.408 nan 8.370 nan 0.000 0.416 48 T N -1.490 113.163 114.554 0.164 0.000 3.114 48 T HA 0.115 4.451 4.350 -0.023 0.000 0.240 48 T C 1.926 176.712 174.700 0.144 0.000 0.983 48 T CA 1.117 63.303 62.100 0.143 0.000 1.151 48 T CB 0.510 69.455 68.868 0.129 0.000 0.974 48 T HN 0.160 nan 8.240 nan 0.000 0.442 49 V N -1.330 118.676 119.914 0.154 0.000 3.455 49 V HA 0.536 4.642 4.120 -0.023 0.000 0.250 49 V C 0.181 176.449 176.094 0.290 0.000 1.230 49 V CA -0.003 62.371 62.300 0.123 0.000 1.105 49 V CB -0.124 31.643 31.823 -0.094 0.000 0.850 49 V HN 0.217 nan 8.190 nan 0.000 0.461 50 L N 0.814 122.191 121.223 0.255 0.000 2.362 50 L HA 0.522 4.848 4.340 -0.023 0.000 0.275 50 L C -0.972 176.075 176.870 0.295 0.000 0.998 50 L CA -0.716 54.289 54.840 0.275 0.000 0.820 50 L CB 2.291 44.489 42.059 0.230 0.000 1.270 50 L HN 0.215 nan 8.230 nan 0.000 0.415 51 F N 2.681 122.737 119.950 0.177 0.000 2.509 51 F HA 0.107 4.621 4.527 -0.022 0.000 0.350 51 F C 1.178 177.105 175.800 0.212 0.000 1.220 51 F CA -0.234 57.870 58.000 0.173 0.000 1.151 51 F CB 0.600 39.685 39.000 0.141 0.000 1.379 51 F HN 0.517 nan 8.300 nan 0.000 0.610 52 S N 0.620 116.308 115.700 -0.020 0.000 2.557 52 S HA 0.010 4.466 4.470 -0.023 0.000 0.223 52 S C 1.821 176.522 174.600 0.169 0.000 0.969 52 S CA 0.192 58.494 58.200 0.171 0.000 0.927 52 S CB -0.012 63.417 63.200 0.382 0.000 0.806 52 S HN 0.511 nan 8.310 nan 0.000 0.489 53 S N 3.628 119.136 115.700 -0.320 0.000 2.392 53 S HA -0.045 4.411 4.470 -0.023 0.000 0.232 53 S C -0.778 173.879 174.600 0.094 0.000 1.041 53 S CA 1.723 59.815 58.200 -0.180 0.000 1.026 53 S CB -1.293 61.553 63.200 -0.589 0.000 0.845 53 S HN 0.504 nan 8.310 nan 0.000 0.465 54 P HA -0.090 nan 4.420 nan 0.000 0.215 54 P C 1.697 179.044 177.300 0.079 0.000 1.157 54 P CA 1.460 64.625 63.100 0.109 0.000 0.874 54 P CB -0.452 31.321 31.700 0.122 0.000 0.790 55 G N -1.761 107.138 108.800 0.165 0.000 2.408 55 G HA2 -0.227 3.719 3.960 -0.023 0.000 0.217 55 G HA3 -0.227 3.719 3.960 -0.023 0.000 0.217 55 G C 1.263 176.360 174.900 0.327 0.000 1.150 55 G CA 0.311 45.525 45.100 0.191 0.000 0.776 55 G HN 0.172 nan 8.290 nan 0.000 0.542 56 F N -0.635 119.531 119.950 0.359 0.000 2.186 56 F HA 0.065 4.579 4.527 -0.021 0.000 0.299 56 F C 2.418 178.281 175.800 0.105 0.000 1.090 56 F CA 0.925 59.148 58.000 0.372 0.000 1.307 56 F CB -0.199 38.994 39.000 0.322 0.000 1.019 56 F HN 0.238 nan 8.300 nan 0.000 0.489 57 W N 1.390 122.733 121.300 0.072 0.000 2.355 57 W HA -0.259 4.389 4.660 -0.019 0.000 0.309 57 W C 2.538 178.925 176.519 -0.219 0.000 1.206 57 W CA 1.580 58.864 57.345 -0.102 0.000 1.284 57 W CB -0.412 29.004 29.460 -0.073 0.000 1.145 57 W HN -0.039 nan 8.180 nan 0.000 0.502 58 R N 0.867 121.219 120.500 -0.246 0.000 2.091 58 R HA -0.114 4.212 4.340 -0.023 0.000 0.238 58 R C 2.537 178.619 176.300 -0.364 0.000 1.136 58 R CA 2.547 58.349 56.100 -0.498 0.000 0.959 58 R CB -1.360 28.451 30.300 -0.815 0.000 0.856 58 R HN 0.195 nan 8.270 nan 0.000 0.437 59 G N 0.418 109.190 108.800 -0.048 0.000 2.446 59 G HA2 -0.322 3.624 3.960 -0.023 0.000 0.217 59 G HA3 -0.322 3.624 3.960 -0.023 0.000 0.217 59 G C 1.409 176.067 174.900 -0.404 0.000 1.168 59 G CA 0.950 46.195 45.100 0.242 0.000 0.771 59 G HN 0.411 nan 8.290 nan 0.000 0.551 60 K N 0.514 120.277 120.400 -1.061 0.000 2.026 60 K HA -0.081 4.225 4.320 -0.023 0.000 0.208 60 K C 2.516 178.724 176.600 -0.654 0.000 1.048 60 K CA 1.359 56.902 56.287 -1.240 0.000 0.929 60 K CB -0.171 31.595 32.500 -1.223 0.000 0.713 60 K HN 0.209 nan 8.250 nan 0.000 0.439 61 K N -0.392 119.603 120.400 -0.675 0.000 2.097 61 K HA -0.096 4.210 4.320 -0.023 0.000 0.206 61 K C 2.065 178.416 176.600 -0.415 0.000 1.049 61 K CA 1.863 57.813 56.287 -0.561 0.000 0.933 61 K CB -0.069 32.031 32.500 -0.667 0.000 0.717 61 K HN 0.209 nan 8.250 nan 0.000 0.442 62 T N 0.213 114.509 114.554 -0.431 0.000 2.851 62 T HA -0.027 4.309 4.350 -0.023 0.000 0.262 62 T C 1.362 175.708 174.700 -0.591 0.000 1.043 62 T CA 1.146 62.916 62.100 -0.549 0.000 1.140 62 T CB -0.081 68.352 68.868 -0.725 0.000 0.872 62 T HN 0.083 nan 8.240 nan 0.000 0.446 63 F N 1.150 121.038 119.950 -0.104 0.000 2.653 63 F HA 0.301 4.814 4.527 -0.024 0.000 0.288 63 F C 1.217 176.981 175.800 -0.059 0.000 1.121 63 F CA -0.310 57.661 58.000 -0.048 0.000 1.384 63 F CB 0.505 39.513 39.000 0.013 0.000 1.115 63 F HN 0.050 nan 8.300 nan 0.000 0.599 64 S N -0.449 115.265 115.700 0.023 0.000 2.708 64 S HA 0.266 4.722 4.470 -0.023 0.000 0.141 64 S C -2.367 172.174 174.600 -0.099 0.000 1.349 64 S CA -0.865 57.337 58.200 0.004 0.000 1.206 64 S CB 0.592 63.855 63.200 0.106 0.000 1.603 64 S HN -0.132 nan 8.310 nan 0.000 0.415 65 P HA -0.054 nan 4.420 nan 0.000 0.222 65 P C 0.620 177.854 177.300 -0.110 0.000 1.147 65 P CA 1.198 64.189 63.100 -0.183 0.000 0.790 65 P CB 0.088 31.682 31.700 -0.176 0.000 0.780 66 E N -0.611 119.555 120.200 -0.057 0.000 2.489 66 E HA 0.090 4.426 4.350 -0.023 0.000 0.204 66 E C 0.952 177.556 176.600 0.006 0.000 1.006 66 E CA -0.068 56.318 56.400 -0.023 0.000 0.936 66 E CB 0.469 30.159 29.700 -0.016 0.000 1.002 66 E HN 0.290 nan 8.360 nan 0.000 0.488 67 S N -0.629 115.083 115.700 0.020 0.000 2.903 67 S HA 0.317 4.773 4.470 -0.023 0.000 0.314 67 S C -0.011 174.653 174.600 0.108 0.000 1.177 67 S CA -0.830 57.403 58.200 0.055 0.000 0.859 67 S CB 1.110 64.341 63.200 0.051 0.000 1.265 67 S HN -0.134 nan 8.310 nan 0.000 0.584 68 E N 0.315 120.586 120.200 0.118 0.000 2.501 68 E HA 0.212 4.548 4.350 -0.023 0.000 0.200 68 E C -0.125 176.518 176.600 0.071 0.000 1.016 68 E CA 0.035 56.528 56.400 0.154 0.000 0.921 68 E CB -0.084 29.669 29.700 0.088 0.000 1.034 68 E HN 0.537 nan 8.360 nan 0.000 0.468 69 D N 0.472 120.928 120.400 0.093 0.000 2.263 69 D HA -0.169 4.457 4.640 -0.023 0.000 0.208 69 D C 1.800 178.106 176.300 0.009 0.000 0.971 69 D CA 0.697 54.725 54.000 0.046 0.000 0.867 69 D CB -0.287 40.550 40.800 0.062 0.000 0.929 69 D HN 0.483 nan 8.370 nan 0.000 0.492 70 Y N -0.014 120.209 120.300 -0.128 0.000 2.256 70 Y HA -0.124 4.411 4.550 -0.024 0.000 0.288 70 Y C 1.852 177.511 175.900 -0.403 0.000 1.155 70 Y CA 0.830 58.754 58.100 -0.293 0.000 1.203 70 Y CB -0.805 37.395 38.460 -0.433 0.000 0.980 70 Y HN -0.072 nan 8.280 nan 0.000 0.530 71 L N 0.382 121.063 121.223 -0.904 0.000 2.456 71 L HA -0.060 4.266 4.340 -0.023 0.000 0.224 71 L C 1.375 178.325 176.870 0.134 0.000 1.148 71 L CA 0.960 55.481 54.840 -0.531 0.000 0.825 71 L CB -0.250 41.541 42.059 -0.447 0.000 0.937 71 L HN 0.190 nan 8.230 nan 0.000 0.450 72 K N -0.730 119.707 120.400 0.061 0.000 2.438 72 K HA 0.186 4.492 4.320 -0.023 0.000 0.205 72 K C -0.035 176.653 176.600 0.148 0.000 1.033 72 K CA -0.062 56.335 56.287 0.183 0.000 1.089 72 K CB 0.118 32.675 32.500 0.096 0.000 0.857 72 K HN 0.020 nan 8.250 nan 0.000 0.522 73 N N 2.888 121.626 118.700 0.063 0.000 2.439 73 N HA 0.110 4.836 4.740 -0.023 0.000 0.249 73 N C -1.779 173.730 175.510 -0.001 0.000 1.003 73 N CA -1.863 51.172 53.050 -0.023 0.000 0.942 73 N CB 1.580 39.976 38.487 -0.151 0.000 1.115 73 N HN -0.125 nan 8.380 nan 0.000 0.505 74 P HA -0.121 nan 4.420 nan 0.000 0.219 74 P C 1.272 178.513 177.300 -0.099 0.000 1.146 74 P CA 0.781 63.914 63.100 0.056 0.000 0.808 74 P CB 0.508 32.217 31.700 0.015 0.000 0.779 75 V N -0.410 119.365 119.914 -0.233 0.000 2.427 75 V HA -0.210 3.896 4.120 -0.023 0.000 0.248 75 V C 2.422 178.132 176.094 -0.639 0.000 1.051 75 V CA 1.610 63.696 62.300 -0.357 0.000 1.048 75 V CB -1.552 30.098 31.823 -0.289 0.000 0.666 75 V HN -0.017 nan 8.190 nan 0.000 0.456 76 F N 0.369 119.664 119.950 -1.092 0.000 2.102 76 F HA -0.186 4.327 4.527 -0.024 0.000 0.298 76 F C 2.038 177.436 175.800 -0.668 0.000 1.105 76 F CA 1.437 58.808 58.000 -1.049 0.000 1.239 76 F CB -0.593 37.841 39.000 -0.942 0.000 0.991 76 F HN 0.167 nan 8.300 nan 0.000 0.474 77 W N 0.975 121.883 121.300 -0.652 0.000 2.363 77 W HA -0.130 4.515 4.660 -0.024 0.000 0.296 77 W C 2.471 178.651 176.519 -0.565 0.000 1.212 77 W CA 0.890 57.841 57.345 -0.657 0.000 1.260 77 W CB -0.379 28.888 29.460 -0.322 0.000 1.131 77 W HN -0.016 nan 8.180 nan 0.000 0.530 78 E N 0.743 120.782 120.200 -0.267 0.000 2.058 78 E HA -0.194 4.142 4.350 -0.023 0.000 0.194 78 E C 2.024 178.378 176.600 -0.411 0.000 0.997 78 E CA 1.212 57.443 56.400 -0.281 0.000 0.801 78 E CB -0.307 29.261 29.700 -0.219 0.000 0.746 78 E HN 0.203 nan 8.360 nan 0.000 0.450 79 K N 0.354 120.374 120.400 -0.633 0.000 2.057 79 K HA -0.101 4.205 4.320 -0.023 0.000 0.207 79 K C 2.082 178.090 176.600 -0.986 0.000 1.049 79 K CA 0.792 56.468 56.287 -1.020 0.000 0.931 79 K CB -0.481 31.026 32.500 -1.655 0.000 0.714 79 K HN 0.105 nan 8.250 nan 0.000 0.440 80 M N 1.697 120.786 119.600 -0.852 0.000 2.159 80 M HA -0.083 4.383 4.480 -0.023 0.000 0.263 80 M C 0.830 177.037 176.300 -0.155 0.000 1.063 80 M CA 1.553 56.574 55.300 -0.465 0.000 1.110 80 M CB -0.157 31.938 32.600 -0.841 0.000 1.374 80 M HN 0.017 nan 8.290 nan 0.000 0.411 81 N N -0.273 118.327 118.700 -0.167 0.000 2.336 81 N HA 0.104 4.830 4.740 -0.023 0.000 0.189 81 N C -0.015 175.451 175.510 -0.072 0.000 1.113 81 N CA 0.359 53.382 53.050 -0.045 0.000 0.858 81 N CB 0.027 38.447 38.487 -0.112 0.000 0.970 81 N HN 0.445 nan 8.380 nan 0.000 0.471 82 N N -0.739 117.883 118.700 -0.130 0.000 2.305 82 N HA 0.229 4.955 4.740 -0.023 0.000 0.248 82 N C 0.568 176.037 175.510 -0.069 0.000 1.290 82 N CA 0.198 53.185 53.050 -0.104 0.000 0.873 82 N CB 1.917 40.321 38.487 -0.139 0.000 1.261 82 N HN 0.250 nan 8.380 nan 0.000 0.504 83 G N -0.515 108.279 108.800 -0.011 0.000 3.751 83 G HA2 -0.119 3.827 3.960 -0.023 0.000 0.216 83 G HA3 -0.119 3.827 3.960 -0.023 0.000 0.216 83 G C 0.369 175.443 174.900 0.290 0.000 0.911 83 G CA -0.370 44.785 45.100 0.092 0.000 0.869 83 G HN 0.155 nan 8.290 nan 0.000 0.462 84 W N 2.599 123.954 121.300 0.090 0.000 2.525 84 W HA 0.237 4.883 4.660 -0.023 0.000 0.259 84 W C 1.305 177.953 176.519 0.216 0.000 1.253 84 W CA 0.718 58.183 57.345 0.200 0.000 1.262 84 W CB -0.187 29.351 29.460 0.131 0.000 1.122 84 W HN 0.190 nan 8.180 nan 0.000 0.607 85 D N 0.127 120.718 120.400 0.318 0.000 2.371 85 D HA -0.114 4.512 4.640 -0.023 0.000 0.221 85 D C 1.651 178.029 176.300 0.130 0.000 0.986 85 D CA 0.718 54.849 54.000 0.219 0.000 0.899 85 D CB -0.014 40.876 40.800 0.151 0.000 0.902 85 D HN 0.195 nan 8.370 nan 0.000 0.530 86 E N -0.133 120.110 120.200 0.072 0.000 2.209 86 E HA -0.138 4.198 4.350 -0.023 0.000 0.196 86 E C 1.311 177.786 176.600 -0.208 0.000 0.993 86 E CA 0.598 56.922 56.400 -0.126 0.000 0.819 86 E CB -0.176 29.365 29.700 -0.265 0.000 0.745 86 E HN 0.434 nan 8.360 nan 0.000 0.477 87 F N 0.381 120.387 119.950 0.093 0.000 2.727 87 F HA 0.125 4.638 4.527 -0.024 0.000 0.302 87 F C 0.965 176.839 175.800 0.125 0.000 1.097 87 F CA -0.076 57.974 58.000 0.084 0.000 1.330 87 F CB 0.354 39.384 39.000 0.050 0.000 1.084 87 F HN -0.327 nan 8.300 nan 0.000 0.578 88 S N 1.254 117.120 115.700 0.278 0.000 2.548 88 S HA 0.405 4.862 4.470 -0.023 0.000 0.277 88 S C 0.005 174.731 174.600 0.211 0.000 1.315 88 S CA -0.303 58.052 58.200 0.259 0.000 1.050 88 S CB 0.648 63.985 63.200 0.228 0.000 0.918 88 S HN 0.013 nan 8.310 nan 0.000 0.497 89 I N 4.816 125.554 120.570 0.281 0.000 2.312 89 I HA 0.289 4.445 4.170 -0.023 0.000 0.290 89 I C -2.330 173.900 176.117 0.188 0.000 1.008 89 I CA -2.474 58.946 61.300 0.201 0.000 1.226 89 I CB 1.188 39.309 38.000 0.202 0.000 1.371 89 I HN 0.311 nan 8.210 nan 0.000 0.468 90 P HA 0.057 nan 4.420 nan 0.000 0.266 90 P C -0.920 176.498 177.300 0.197 0.000 1.195 90 P CA -0.156 63.005 63.100 0.101 0.000 0.768 90 P CB 0.426 31.963 31.700 -0.271 0.000 0.838 91 K N 2.562 123.144 120.400 0.303 0.000 2.234 91 K HA 0.119 4.425 4.320 -0.023 0.000 0.282 91 K C 1.140 177.863 176.600 0.205 0.000 1.039 91 K CA -0.260 56.161 56.287 0.222 0.000 0.928 91 K CB 0.861 33.472 32.500 0.185 0.000 1.039 91 K HN 0.442 nan 8.250 nan 0.000 0.470 92 E N 1.153 121.438 120.200 0.143 0.000 2.118 92 E HA -0.200 4.136 4.350 -0.023 0.000 0.195 92 E C 1.742 178.365 176.600 0.038 0.000 0.992 92 E CA 0.988 57.453 56.400 0.109 0.000 0.804 92 E CB 0.081 29.855 29.700 0.123 0.000 0.741 92 E HN 0.427 nan 8.360 nan 0.000 0.458 93 V N 1.023 120.912 119.914 -0.040 0.000 2.392 93 V HA -0.278 3.828 4.120 -0.023 0.000 0.249 93 V C 2.092 178.160 176.094 -0.044 0.000 1.059 93 V CA 2.172 64.434 62.300 -0.064 0.000 1.051 93 V CB -0.294 31.476 31.823 -0.087 0.000 0.658 93 V HN 0.329 nan 8.190 nan 0.000 0.455 94 A N -0.180 122.623 122.820 -0.028 0.000 1.929 94 A HA -0.136 4.170 4.320 -0.023 0.000 0.216 94 A C 2.265 179.733 177.584 -0.194 0.000 1.176 94 A CA 1.467 53.393 52.037 -0.186 0.000 0.628 94 A CB -0.532 18.287 19.000 -0.301 0.000 0.816 94 A HN 0.587 nan 8.150 nan 0.000 0.444 95 R N -0.431 120.141 120.500 0.119 0.000 2.083 95 R HA -0.200 4.126 4.340 -0.023 0.000 0.237 95 R C 2.423 178.774 176.300 0.084 0.000 1.137 95 R CA 1.951 58.186 56.100 0.225 0.000 0.951 95 R CB -0.382 30.072 30.300 0.257 0.000 0.851 95 R HN 0.683 nan 8.270 nan 0.000 0.434 96 Q N 0.388 120.212 119.800 0.040 0.000 2.079 96 Q HA -0.074 4.252 4.340 -0.023 0.000 0.200 96 Q C 2.255 178.250 176.000 -0.009 0.000 0.974 96 Q CA 1.114 56.927 55.803 0.016 0.000 0.840 96 Q CB -0.048 28.691 28.738 0.002 0.000 0.898 96 Q HN 0.316 nan 8.270 nan 0.000 0.430 97 L N 0.105 121.306 121.223 -0.036 0.000 2.056 97 L HA -0.184 4.142 4.340 -0.023 0.000 0.207 97 L C 2.259 179.202 176.870 0.122 0.000 1.078 97 L CA 1.013 55.854 54.840 0.001 0.000 0.749 97 L CB -0.316 41.700 42.059 -0.072 0.000 0.901 97 L HN 0.254 nan 8.230 nan 0.000 0.433 98 I N -0.292 120.258 120.570 -0.034 0.000 2.252 98 I HA -0.283 3.874 4.170 -0.023 0.000 0.245 98 I C 2.085 178.236 176.117 0.057 0.000 1.102 98 I CA 1.109 62.375 61.300 -0.057 0.000 1.385 98 I CB -0.395 37.408 38.000 -0.327 0.000 1.064 98 I HN 0.246 nan 8.210 nan 0.000 0.414 99 D N 0.579 121.011 120.400 0.053 0.000 2.133 99 D HA -0.244 4.382 4.640 -0.023 0.000 0.195 99 D C 2.071 178.394 176.300 0.038 0.000 0.997 99 D CA 1.295 55.334 54.000 0.065 0.000 0.840 99 D CB -0.300 40.539 40.800 0.066 0.000 0.947 99 D HN 0.235 nan 8.370 nan 0.000 0.452 100 M N 0.137 119.737 119.600 -0.001 0.000 2.132 100 M HA -0.160 4.306 4.480 -0.023 0.000 0.263 100 M C 1.772 178.006 176.300 -0.110 0.000 1.065 100 M CA 1.633 56.884 55.300 -0.081 0.000 1.122 100 M CB -0.416 32.090 32.600 -0.157 0.000 1.365 100 M HN 0.115 nan 8.290 nan 0.000 0.411 101 H N -0.532 118.586 119.070 0.080 0.000 2.428 101 H HA -0.021 4.520 4.556 -0.024 0.000 0.296 101 H C 2.289 177.659 175.328 0.070 0.000 1.062 101 H CA 1.542 57.647 56.048 0.096 0.000 1.350 101 H CB -0.332 29.526 29.762 0.161 0.000 1.403 101 H HN 0.278 nan 8.280 nan 0.000 0.533 102 V N 1.096 121.100 119.914 0.150 0.000 2.343 102 V HA -0.231 3.875 4.120 -0.023 0.000 0.247 102 V C 2.581 178.715 176.094 0.068 0.000 1.051 102 V CA 1.433 63.792 62.300 0.097 0.000 1.036 102 V CB -0.369 31.504 31.823 0.085 0.000 0.654 102 V HN 0.323 nan 8.190 nan 0.000 0.451 103 R N -0.136 120.392 120.500 0.047 0.000 2.103 103 R HA -0.156 4.170 4.340 -0.023 0.000 0.242 103 R C 2.463 178.782 176.300 0.031 0.000 1.142 103 R CA 1.585 57.702 56.100 0.028 0.000 0.960 103 R CB -0.323 29.982 30.300 0.008 0.000 0.858 103 R HN 0.478 nan 8.270 nan 0.000 0.439 104 R N -0.762 119.761 120.500 0.038 0.000 2.235 104 R HA -0.012 4.314 4.340 -0.023 0.000 0.213 104 R C 1.131 177.471 176.300 0.068 0.000 1.059 104 R CA 0.705 56.835 56.100 0.050 0.000 0.997 104 R CB 0.161 30.501 30.300 0.065 0.000 0.884 104 R HN 0.462 nan 8.270 nan 0.000 0.462 105 G N 1.726 110.570 108.800 0.073 0.000 2.147 105 G HA2 -0.220 3.726 3.960 -0.023 0.000 0.244 105 G HA3 -0.220 3.726 3.960 -0.023 0.000 0.244 105 G C -0.491 174.458 174.900 0.082 0.000 1.005 105 G CA 0.092 45.232 45.100 0.067 0.000 0.713 105 G HN 0.262 nan 8.290 nan 0.000 0.515 106 D N 0.544 121.017 120.400 0.120 0.000 2.362 106 D HA 0.536 5.162 4.640 -0.023 0.000 0.242 106 D C 0.865 177.214 176.300 0.083 0.000 1.132 106 D CA 0.806 54.883 54.000 0.128 0.000 0.907 106 D CB 1.163 42.089 40.800 0.210 0.000 1.195 106 D HN 0.668 nan 8.370 nan 0.000 0.429 107 A N 2.199 125.062 122.820 0.073 0.000 2.362 107 A HA 0.418 4.724 4.320 -0.023 0.000 0.276 107 A C 0.153 177.723 177.584 -0.023 0.000 1.153 107 A CA -0.347 51.694 52.037 0.006 0.000 0.813 107 A CB 0.003 19.052 19.000 0.081 0.000 1.081 107 A HN 0.512 nan 8.150 nan 0.000 0.507 108 I N 2.589 123.051 120.570 -0.180 0.000 2.339 108 I HA 0.395 4.551 4.170 -0.023 0.000 0.290 108 I C -0.979 174.881 176.117 -0.427 0.000 0.994 108 I CA -0.094 61.099 61.300 -0.178 0.000 1.191 108 I CB 1.128 39.046 38.000 -0.136 0.000 1.343 108 I HN 0.556 nan 8.210 nan 0.000 0.458 109 F N 5.327 125.167 119.950 -0.184 0.000 2.538 109 F HA 0.572 5.084 4.527 -0.024 0.000 0.325 109 F C -0.455 175.132 175.800 -0.356 0.000 1.066 109 F CA -0.597 57.311 58.000 -0.152 0.000 0.946 109 F CB 1.618 40.599 39.000 -0.033 0.000 1.199 109 F HN 0.144 nan 8.300 nan 0.000 0.473 110 F N 1.655 121.754 119.950 0.249 0.000 2.449 110 F HA 0.627 5.139 4.527 -0.024 0.000 0.342 110 F C -0.672 175.173 175.800 0.074 0.000 1.127 110 F CA -1.079 57.018 58.000 0.161 0.000 0.975 110 F CB 1.728 40.735 39.000 0.012 0.000 1.146 110 F HN -0.035 nan 8.300 nan 0.000 0.444 111 V N 2.490 122.585 119.914 0.301 0.000 2.349 111 V HA 0.467 4.573 4.120 -0.023 0.000 0.284 111 V C -0.222 175.959 176.094 0.146 0.000 1.014 111 V CA -0.488 61.880 62.300 0.113 0.000 0.826 111 V CB 1.537 33.396 31.823 0.061 0.000 1.009 111 V HN 0.810 nan 8.190 nan 0.000 0.431 112 T N 2.860 117.383 114.554 -0.052 0.000 2.885 112 T HA 0.561 4.897 4.350 -0.023 0.000 0.285 112 T C 1.170 175.854 174.700 -0.027 0.000 1.019 112 T CA 0.368 62.456 62.100 -0.020 0.000 1.010 112 T CB 1.781 70.570 68.868 -0.132 0.000 1.022 112 T HN 0.767 nan 8.240 nan 0.000 0.466 113 G N 2.713 111.545 108.800 0.053 0.000 2.744 113 G HA2 0.057 4.003 3.960 -0.023 0.000 0.211 113 G HA3 0.057 4.003 3.960 -0.023 0.000 0.211 113 G C 0.681 175.545 174.900 -0.060 0.000 1.143 113 G CA -0.138 44.983 45.100 0.035 0.000 0.788 113 G HN 0.675 nan 8.290 nan 0.000 0.534 114 R N 0.900 121.356 120.500 -0.074 0.000 2.697 114 R HA 0.156 4.482 4.340 -0.023 0.000 0.265 114 R C 0.062 176.038 176.300 -0.541 0.000 1.009 114 R CA 0.034 55.882 56.100 -0.420 0.000 1.099 114 R CB 0.371 30.682 30.300 0.019 0.000 0.965 114 R HN 0.092 nan 8.270 nan 0.000 0.428 115 S N 3.905 118.827 115.700 -1.298 0.000 2.564 115 S HA 0.167 4.623 4.470 -0.023 0.000 0.278 115 S C -1.941 172.369 174.600 -0.484 0.000 1.333 115 S CA -1.066 56.641 58.200 -0.822 0.000 1.048 115 S CB 0.830 63.374 63.200 -1.092 0.000 0.900 115 S HN 0.445 nan 8.310 nan 0.000 0.505 116 P HA 0.164 nan 4.420 nan 0.000 0.271 116 P C -0.356 176.729 177.300 -0.359 0.000 1.218 116 P CA -0.207 62.677 63.100 -0.361 0.000 0.780 116 P CB 0.415 32.016 31.700 -0.166 0.000 0.901 117 T N -1.766 112.518 114.554 -0.449 0.000 2.907 117 T HA 0.344 4.680 4.350 -0.023 0.000 0.290 117 T C 1.064 175.616 174.700 -0.247 0.000 1.066 117 T CA -0.891 61.030 62.100 -0.298 0.000 1.012 117 T CB 1.931 70.622 68.868 -0.294 0.000 1.184 117 T HN 0.286 nan 8.240 nan 0.000 0.522 118 K N 0.506 120.804 120.400 -0.170 0.000 2.057 118 K HA -0.044 4.262 4.320 -0.023 0.000 0.207 118 K C 0.789 177.310 176.600 -0.133 0.000 1.049 118 K CA 1.618 57.829 56.287 -0.127 0.000 0.931 118 K CB -0.392 32.052 32.500 -0.094 0.000 0.714 118 K HN 0.876 nan 8.250 nan 0.000 0.440 119 T N -0.892 113.571 114.554 -0.151 0.000 2.916 119 T HA 0.499 4.835 4.350 -0.023 0.000 0.292 119 T C -1.254 173.335 174.700 -0.185 0.000 1.064 119 T CA -1.049 60.970 62.100 -0.136 0.000 1.011 119 T CB 2.066 70.877 68.868 -0.095 0.000 1.152 119 T HN 0.260 nan 8.240 nan 0.000 0.510 120 E N -0.858 119.257 120.200 -0.142 0.000 2.352 120 E HA 0.521 4.857 4.350 -0.023 0.000 0.280 120 E C -0.104 176.482 176.600 -0.023 0.000 0.930 120 E CA -0.926 55.403 56.400 -0.119 0.000 0.765 120 E CB 1.292 30.866 29.700 -0.210 0.000 1.219 120 E HN 0.681 nan 8.360 nan 0.000 0.434 121 T N -1.200 113.355 114.554 0.002 0.000 3.132 121 T HA 0.173 4.509 4.350 -0.023 0.000 0.274 121 T C 1.094 175.814 174.700 0.033 0.000 1.011 121 T CA 0.274 62.381 62.100 0.012 0.000 0.899 121 T CB -0.097 68.767 68.868 -0.006 0.000 1.089 121 T HN 0.230 nan 8.240 nan 0.000 0.543 122 V N 1.752 121.718 119.914 0.087 0.000 2.358 122 V HA -0.151 3.955 4.120 -0.023 0.000 0.246 122 V C 2.885 178.972 176.094 -0.012 0.000 1.047 122 V CA 2.066 64.410 62.300 0.073 0.000 1.035 122 V CB -1.002 30.929 31.823 0.180 0.000 0.658 122 V HN 0.527 nan 8.190 nan 0.000 0.452 123 S N -0.329 115.385 115.700 0.023 0.000 2.370 123 S HA -0.291 4.165 4.470 -0.023 0.000 0.226 123 S C 2.020 176.599 174.600 -0.035 0.000 1.033 123 S CA 2.094 60.281 58.200 -0.022 0.000 1.011 123 S CB -0.336 62.888 63.200 0.040 0.000 0.852 123 S HN 0.636 nan 8.310 nan 0.000 0.457 124 K N 0.736 121.127 120.400 -0.014 0.000 2.026 124 K HA -0.121 4.185 4.320 -0.023 0.000 0.208 124 K C 2.122 178.695 176.600 -0.044 0.000 1.048 124 K CA 1.697 57.972 56.287 -0.020 0.000 0.929 124 K CB -0.454 32.039 32.500 -0.012 0.000 0.713 124 K HN 0.256 nan 8.250 nan 0.000 0.439 125 T N 2.040 116.565 114.554 -0.049 0.000 2.665 125 T HA -0.170 4.166 4.350 -0.023 0.000 0.268 125 T C 1.791 176.426 174.700 -0.110 0.000 1.035 125 T CA 1.673 63.730 62.100 -0.072 0.000 1.151 125 T CB -0.167 68.675 68.868 -0.044 0.000 0.862 125 T HN 0.174 nan 8.240 nan 0.000 0.438 126 L N 0.488 121.640 121.223 -0.118 0.000 2.044 126 L HA -0.010 4.316 4.340 -0.023 0.000 0.205 126 L C 3.088 179.956 176.870 -0.003 0.000 1.075 126 L CA 1.177 55.958 54.840 -0.098 0.000 0.747 126 L CB -0.709 41.074 42.059 -0.460 0.000 0.903 126 L HN 0.227 nan 8.230 nan 0.000 0.435 127 A N -0.054 122.749 122.820 -0.028 0.000 1.902 127 A HA -0.226 4.081 4.320 -0.023 0.000 0.217 127 A C 1.900 179.472 177.584 -0.019 0.000 1.181 127 A CA 2.024 54.072 52.037 0.019 0.000 0.623 127 A CB -0.493 18.520 19.000 0.021 0.000 0.818 127 A HN 0.354 nan 8.150 nan 0.000 0.443 128 D N -0.135 120.226 120.400 -0.065 0.000 2.084 128 D HA -0.106 4.520 4.640 -0.023 0.000 0.196 128 D C 1.726 177.883 176.300 -0.239 0.000 0.985 128 D CA 1.565 55.510 54.000 -0.091 0.000 0.826 128 D CB -0.604 40.151 40.800 -0.076 0.000 0.978 128 D HN 0.528 nan 8.370 nan 0.000 0.456 129 N N -0.681 117.810 118.700 -0.348 0.000 2.244 129 N HA -0.075 4.651 4.740 -0.023 0.000 0.183 129 N C 0.944 175.866 175.510 -0.981 0.000 1.016 129 N CA 0.666 53.340 53.050 -0.626 0.000 0.866 129 N CB -0.054 38.024 38.487 -0.683 0.000 0.980 129 N HN 0.086 nan 8.380 nan 0.000 0.430 130 F N -0.527 119.159 119.950 -0.440 0.000 2.664 130 F HA 0.238 4.750 4.527 -0.025 0.000 0.303 130 F C -0.062 175.559 175.800 -0.299 0.000 1.092 130 F CA -0.280 57.495 58.000 -0.375 0.000 1.305 130 F CB -0.688 38.208 39.000 -0.174 0.000 1.054 130 F HN 0.028 nan 8.300 nan 0.000 0.565 131 H N -0.706 118.420 119.070 0.093 0.000 2.692 131 H HA -0.176 4.366 4.556 -0.024 0.000 0.316 131 H C -0.181 175.194 175.328 0.079 0.000 1.176 131 H CA 0.083 56.168 56.048 0.062 0.000 1.142 131 H CB -2.328 27.460 29.762 0.044 0.000 1.475 131 H HN 0.220 nan 8.280 nan 0.000 0.423 132 I N 1.542 122.194 120.570 0.138 0.000 2.352 132 I HA 0.220 4.376 4.170 -0.023 0.000 0.290 132 I C -1.628 174.541 176.117 0.086 0.000 1.036 132 I CA -1.928 59.441 61.300 0.115 0.000 1.336 132 I CB 0.741 38.813 38.000 0.119 0.000 1.407 132 I HN -0.012 nan 8.210 nan 0.000 0.497 133 P HA 0.064 nan 4.420 nan 0.000 0.270 133 P C 0.560 177.882 177.300 0.037 0.000 1.223 133 P CA -0.183 62.948 63.100 0.052 0.000 0.785 133 P CB 0.842 32.570 31.700 0.046 0.000 0.923 134 A N 1.631 124.469 122.820 0.029 0.000 1.917 134 A HA -0.221 4.085 4.320 -0.023 0.000 0.219 134 A C 2.280 179.868 177.584 0.008 0.000 1.182 134 A CA 2.564 54.612 52.037 0.018 0.000 0.633 134 A CB -1.841 17.169 19.000 0.017 0.000 0.819 134 A HN 0.580 nan 8.150 nan 0.000 0.448 135 T N -0.275 114.286 114.554 0.011 0.000 2.821 135 T HA -0.112 4.224 4.350 -0.023 0.000 0.267 135 T C 1.713 176.406 174.700 -0.011 0.000 1.046 135 T CA 1.647 63.750 62.100 0.004 0.000 1.139 135 T CB -0.544 68.332 68.868 0.014 0.000 0.871 135 T HN 0.630 nan 8.240 nan 0.000 0.454 136 N N 0.184 118.880 118.700 -0.005 0.000 2.376 136 N HA 0.053 4.779 4.740 -0.023 0.000 0.177 136 N C 0.641 176.105 175.510 -0.076 0.000 1.024 136 N CA 0.200 53.236 53.050 -0.023 0.000 0.893 136 N CB -0.082 38.415 38.487 0.016 0.000 0.980 136 N HN 0.379 nan 8.380 nan 0.000 0.439 137 M N 1.748 121.322 119.600 -0.044 0.000 2.233 137 M HA 0.148 4.614 4.480 -0.023 0.000 0.350 137 M C -0.782 175.445 176.300 -0.121 0.000 1.176 137 M CA 0.075 55.353 55.300 -0.037 0.000 1.150 137 M CB 0.478 33.094 32.600 0.027 0.000 1.530 137 M HN -0.054 nan 8.290 nan 0.000 0.459 138 N N 4.266 122.869 118.700 -0.162 0.000 2.225 138 N HA 0.513 5.239 4.740 -0.023 0.000 0.298 138 N C -2.818 172.685 175.510 -0.010 0.000 1.076 138 N CA -1.274 51.655 53.050 -0.203 0.000 0.792 138 N CB 1.748 39.829 38.487 -0.676 0.000 1.498 138 N HN 0.407 nan 8.380 nan 0.000 0.474 139 P HA 0.020 nan 4.420 nan 0.000 0.265 139 P C -0.060 177.302 177.300 0.102 0.000 1.193 139 P CA -0.144 63.003 63.100 0.080 0.000 0.765 139 P CB 0.582 32.330 31.700 0.081 0.000 0.823 140 V N 4.872 124.839 119.914 0.087 0.000 2.720 140 V HA -0.100 4.006 4.120 -0.023 0.000 0.307 140 V C 0.900 176.917 176.094 -0.128 0.000 1.071 140 V CA 0.730 63.004 62.300 -0.044 0.000 1.199 140 V CB -0.377 31.271 31.823 -0.292 0.000 0.900 140 V HN 0.363 nan 8.190 nan 0.000 0.494 141 I N 5.803 126.225 120.570 -0.247 0.000 2.297 141 I HA 0.285 4.441 4.170 -0.023 0.000 0.291 141 I C -0.393 175.410 176.117 -0.522 0.000 1.033 141 I CA 0.050 61.084 61.300 -0.443 0.000 1.253 141 I CB 0.451 38.049 38.000 -0.670 0.000 1.396 141 I HN 0.439 nan 8.210 nan 0.000 0.476 142 F N 5.503 125.258 119.950 -0.326 0.000 2.406 142 F HA 0.301 4.814 4.527 -0.022 0.000 0.358 142 F C 1.311 176.958 175.800 -0.255 0.000 1.161 142 F CA -0.271 57.583 58.000 -0.244 0.000 1.185 142 F CB 0.978 39.856 39.000 -0.203 0.000 1.421 142 F HN 0.579 nan 8.300 nan 0.000 0.576 143 A N 2.783 125.520 122.820 -0.139 0.000 2.119 143 A HA 0.440 4.746 4.320 -0.023 0.000 0.216 143 A C 1.561 179.180 177.584 0.058 0.000 1.152 143 A CA 0.726 52.758 52.037 -0.008 0.000 0.708 143 A CB -0.910 18.101 19.000 0.019 0.000 0.805 143 A HN 0.999 nan 8.150 nan 0.000 0.460 144 G N -0.959 107.826 108.800 -0.025 0.000 2.782 144 G HA2 -0.055 3.891 3.960 -0.023 0.000 0.228 144 G HA3 -0.055 3.891 3.960 -0.023 0.000 0.228 144 G C -0.633 174.256 174.900 -0.017 0.000 1.372 144 G CA 0.070 45.127 45.100 -0.072 0.000 0.862 144 G HN 0.926 nan 8.290 nan 0.000 0.547 145 D N -0.508 119.885 120.400 -0.012 0.000 2.788 145 D HA 0.622 5.248 4.640 -0.023 0.000 0.247 145 D C -0.522 175.802 176.300 0.040 0.000 1.236 145 D CA -0.669 53.353 54.000 0.036 0.000 0.898 145 D CB 0.857 41.696 40.800 0.065 0.000 1.401 145 D HN 0.498 nan 8.370 nan 0.000 0.549 146 K N 4.401 124.828 120.400 0.044 0.000 2.656 146 K HA 0.354 4.660 4.320 -0.023 0.000 0.241 146 K C -2.602 174.022 176.600 0.041 0.000 0.967 146 K CA -1.847 54.463 56.287 0.039 0.000 0.946 146 K CB 1.923 34.441 32.500 0.029 0.000 1.164 146 K HN 0.291 nan 8.250 nan 0.000 0.459 147 P HA -0.105 nan 4.420 nan 0.000 0.261 147 P C 0.826 178.147 177.300 0.035 0.000 1.173 147 P CA 1.255 64.382 63.100 0.046 0.000 0.760 147 P CB 0.541 32.268 31.700 0.046 0.000 0.783 148 G N 1.468 110.289 108.800 0.035 0.000 2.217 148 G HA2 -0.235 3.711 3.960 -0.023 0.000 0.246 148 G HA3 -0.235 3.711 3.960 -0.023 0.000 0.246 148 G C 0.014 174.924 174.900 0.017 0.000 0.990 148 G CA 0.105 45.220 45.100 0.025 0.000 0.627 148 G HN 0.697 nan 8.290 nan 0.000 0.522 149 Q N -0.017 119.795 119.800 0.019 0.000 2.347 149 Q HA 0.528 4.854 4.340 -0.023 0.000 0.271 149 Q C -1.307 174.703 176.000 0.016 0.000 1.064 149 Q CA -0.950 54.859 55.803 0.010 0.000 0.800 149 Q CB 1.142 29.884 28.738 0.006 0.000 1.304 149 Q HN 0.097 nan 8.270 nan 0.000 0.438 150 N N 1.836 120.537 118.700 0.001 0.000 2.469 150 N HA 0.056 4.782 4.740 -0.023 0.000 0.239 150 N C 0.512 176.025 175.510 0.005 0.000 1.053 150 N CA 0.232 53.285 53.050 0.003 0.000 0.937 150 N CB 1.247 39.721 38.487 -0.022 0.000 1.163 150 N HN 0.786 nan 8.380 nan 0.000 0.509 151 T N 0.531 115.109 114.554 0.039 0.000 3.051 151 T HA -0.007 4.329 4.350 -0.023 0.000 0.269 151 T C 1.262 176.047 174.700 0.142 0.000 1.127 151 T CA 0.965 63.112 62.100 0.079 0.000 1.107 151 T CB 0.121 69.054 68.868 0.108 0.000 0.898 151 T HN 0.389 nan 8.240 nan 0.000 0.517 152 K N 1.015 121.458 120.400 0.073 0.000 2.243 152 K HA 0.130 4.436 4.320 -0.023 0.000 0.201 152 K C 2.679 179.251 176.600 -0.047 0.000 1.051 152 K CA 0.812 57.125 56.287 0.044 0.000 0.970 152 K CB -0.039 32.408 32.500 -0.089 0.000 0.755 152 K HN 0.289 nan 8.250 nan 0.000 0.465 153 S N 1.754 117.398 115.700 -0.093 0.000 2.365 153 S HA -0.235 4.221 4.470 -0.023 0.000 0.225 153 S C 1.997 176.503 174.600 -0.156 0.000 1.039 153 S CA 1.515 59.628 58.200 -0.144 0.000 1.033 153 S CB -0.233 62.893 63.200 -0.123 0.000 0.887 153 S HN 0.245 nan 8.310 nan 0.000 0.447 154 Q N 0.125 119.820 119.800 -0.176 0.000 2.170 154 Q HA -0.051 4.275 4.340 -0.023 0.000 0.203 154 Q C 1.589 177.394 176.000 -0.324 0.000 0.976 154 Q CA 1.526 57.161 55.803 -0.279 0.000 0.858 154 Q CB -0.412 28.104 28.738 -0.371 0.000 0.907 154 Q HN 0.712 nan 8.270 nan 0.000 0.433 155 W N -0.228 120.967 121.300 -0.176 0.000 2.388 155 W HA -0.045 4.601 4.660 -0.023 0.000 0.294 155 W C 1.748 178.099 176.519 -0.280 0.000 1.212 155 W CA 0.586 57.810 57.345 -0.201 0.000 1.271 155 W CB -0.157 29.196 29.460 -0.178 0.000 1.126 155 W HN 0.120 nan 8.180 nan 0.000 0.535 156 L N -0.031 121.125 121.223 -0.112 0.000 2.046 156 L HA -0.257 4.069 4.340 -0.023 0.000 0.208 156 L C 2.579 179.331 176.870 -0.196 0.000 1.077 156 L CA 1.552 56.252 54.840 -0.233 0.000 0.747 156 L CB -1.144 40.719 42.059 -0.326 0.000 0.896 156 L HN 0.129 nan 8.230 nan 0.000 0.432 157 Q N 0.495 120.190 119.800 -0.174 0.000 2.050 157 Q HA -0.284 4.042 4.340 -0.023 0.000 0.202 157 Q C 1.846 177.754 176.000 -0.153 0.000 0.980 157 Q CA 2.271 57.980 55.803 -0.157 0.000 0.840 157 Q CB -0.023 28.623 28.738 -0.154 0.000 0.898 157 Q HN 0.408 nan 8.270 nan 0.000 0.424 158 D N -0.296 120.004 120.400 -0.167 0.000 2.144 158 D HA -0.153 4.473 4.640 -0.023 0.000 0.199 158 D C 1.083 177.306 176.300 -0.128 0.000 0.984 158 D CA 1.100 55.012 54.000 -0.147 0.000 0.834 158 D CB 0.204 40.897 40.800 -0.179 0.000 0.955 158 D HN 0.047 nan 8.370 nan 0.000 0.465 159 K N 0.213 120.495 120.400 -0.197 0.000 2.387 159 K HA 0.130 4.436 4.320 -0.023 0.000 0.198 159 K C -0.084 176.343 176.600 -0.288 0.000 1.022 159 K CA 0.000 56.076 56.287 -0.352 0.000 1.128 159 K CB -0.333 31.658 32.500 -0.848 0.000 0.853 159 K HN 0.257 nan 8.250 nan 0.000 0.523 160 N N 0.932 119.522 118.700 -0.184 0.000 2.735 160 N HA -0.195 4.531 4.740 -0.023 0.000 0.248 160 N C -0.732 174.703 175.510 -0.126 0.000 1.083 160 N CA 0.195 53.171 53.050 -0.124 0.000 0.703 160 N CB -1.524 36.922 38.487 -0.069 0.000 1.005 160 N HN 0.261 nan 8.380 nan 0.000 0.550 161 I N 0.632 121.094 120.570 -0.179 0.000 2.533 161 I HA 0.011 4.167 4.170 -0.023 0.000 0.284 161 I C 1.599 177.647 176.117 -0.114 0.000 1.109 161 I CA -0.063 61.149 61.300 -0.147 0.000 1.412 161 I CB 0.700 38.588 38.000 -0.188 0.000 1.396 161 I HN 0.173 nan 8.210 nan 0.000 0.543 162 R N 6.057 126.504 120.500 -0.088 0.000 2.254 162 R HA 0.408 4.734 4.340 -0.023 0.000 0.193 162 R C 0.009 176.240 176.300 -0.115 0.000 0.929 162 R CA 0.496 56.546 56.100 -0.084 0.000 1.038 162 R CB 0.200 30.470 30.300 -0.050 0.000 1.009 162 R HN 0.500 nan 8.270 nan 0.000 0.512 163 I N 0.372 120.844 120.570 -0.163 0.000 2.569 163 I HA 0.296 4.452 4.170 -0.023 0.000 0.290 163 I C -1.371 174.549 176.117 -0.328 0.000 1.088 163 I CA -0.998 60.125 61.300 -0.296 0.000 1.047 163 I CB 2.527 40.294 38.000 -0.388 0.000 1.237 163 I HN -0.232 nan 8.210 nan 0.000 0.421 164 F N 6.556 126.181 119.950 -0.542 0.000 2.507 164 F HA 0.545 5.059 4.527 -0.021 0.000 0.328 164 F C -1.248 174.232 175.800 -0.534 0.000 1.136 164 F CA -0.766 56.950 58.000 -0.474 0.000 0.930 164 F CB 1.076 39.920 39.000 -0.260 0.000 1.166 164 F HN 0.196 nan 8.300 nan 0.000 0.436 165 Y N 3.643 123.411 120.300 -0.887 0.000 2.320 165 Y HA 0.687 5.222 4.550 -0.025 0.000 0.334 165 Y C 0.679 176.148 175.900 -0.719 0.000 1.055 165 Y CA -0.511 57.191 58.100 -0.663 0.000 1.143 165 Y CB 1.655 39.732 38.460 -0.639 0.000 1.193 165 Y HN 0.761 nan 8.280 nan 0.000 0.477 166 G N 1.227 109.897 108.800 -0.215 0.000 2.601 166 G HA2 0.224 4.170 3.960 -0.023 0.000 0.291 166 G HA3 0.224 4.170 3.960 -0.023 0.000 0.291 166 G C -0.701 174.204 174.900 0.007 0.000 1.456 166 G CA -0.715 44.308 45.100 -0.128 0.000 0.804 166 G HN 0.525 nan 8.290 nan 0.000 0.499 167 D N -0.962 119.468 120.400 0.050 0.000 2.355 167 D HA 0.086 4.712 4.640 -0.023 0.000 0.206 167 D C 0.827 177.161 176.300 0.056 0.000 1.010 167 D CA 0.337 54.373 54.000 0.061 0.000 0.875 167 D CB 0.385 41.231 40.800 0.076 0.000 0.966 167 D HN 0.189 nan 8.370 nan 0.000 0.512 168 S N 0.798 116.546 115.700 0.081 0.000 2.654 168 S HA 0.144 4.600 4.470 -0.023 0.000 0.283 168 S C 0.441 175.114 174.600 0.121 0.000 1.180 168 S CA -0.668 57.582 58.200 0.084 0.000 1.021 168 S CB 2.032 65.310 63.200 0.129 0.000 1.018 168 S HN -0.035 nan 8.310 nan 0.000 0.532 169 D N 1.764 122.256 120.400 0.152 0.000 2.123 169 D HA -0.119 4.507 4.640 -0.023 0.000 0.196 169 D C 1.331 177.689 176.300 0.096 0.000 0.992 169 D CA 1.259 55.417 54.000 0.263 0.000 0.833 169 D CB -0.258 40.758 40.800 0.360 0.000 0.954 169 D HN 0.357 nan 8.370 nan 0.000 0.455 170 N N 0.954 119.710 118.700 0.093 0.000 2.364 170 N HA -0.105 4.621 4.740 -0.023 0.000 0.183 170 N C 1.115 176.663 175.510 0.064 0.000 1.022 170 N CA 0.650 53.731 53.050 0.051 0.000 0.883 170 N CB -0.118 38.419 38.487 0.084 0.000 0.965 170 N HN 0.274 nan 8.380 nan 0.000 0.438 171 D N 0.715 121.199 120.400 0.141 0.000 2.097 171 D HA -0.067 4.559 4.640 -0.023 0.000 0.197 171 D C 1.943 178.355 176.300 0.187 0.000 0.984 171 D CA 0.553 54.721 54.000 0.281 0.000 0.826 171 D CB 0.004 40.956 40.800 0.254 0.000 0.973 171 D HN 0.168 nan 8.370 nan 0.000 0.460 172 I N 1.460 122.050 120.570 0.034 0.000 2.252 172 I HA -0.176 3.980 4.170 -0.023 0.000 0.245 172 I C 2.630 178.605 176.117 -0.237 0.000 1.102 172 I CA 1.302 62.552 61.300 -0.085 0.000 1.385 172 I CB -1.700 36.250 38.000 -0.084 0.000 1.064 172 I HN 0.082 nan 8.210 nan 0.000 0.414 173 T N -0.606 113.736 114.554 -0.355 0.000 2.951 173 T HA 0.056 4.393 4.350 -0.023 0.000 0.268 173 T C 2.055 176.633 174.700 -0.203 0.000 1.073 173 T CA 0.913 62.790 62.100 -0.372 0.000 1.134 173 T CB -0.375 68.243 68.868 -0.418 0.000 0.884 173 T HN 0.248 nan 8.240 nan 0.000 0.479 174 A N 2.038 124.773 122.820 -0.142 0.000 1.883 174 A HA 0.269 4.575 4.320 -0.023 0.000 0.217 174 A C 2.851 180.328 177.584 -0.178 0.000 1.186 174 A CA 1.974 53.917 52.037 -0.156 0.000 0.624 174 A CB -1.482 17.405 19.000 -0.189 0.000 0.822 174 A HN 0.756 nan 8.150 nan 0.000 0.444 175 A N -0.371 122.367 122.820 -0.137 0.000 1.877 175 A HA -0.196 4.110 4.320 -0.023 0.000 0.216 175 A C 2.257 179.766 177.584 -0.126 0.000 1.186 175 A CA 1.892 53.857 52.037 -0.119 0.000 0.620 175 A CB -0.540 18.431 19.000 -0.047 0.000 0.822 175 A HN 0.555 nan 8.150 nan 0.000 0.443 176 R N -0.449 119.968 120.500 -0.140 0.000 2.105 176 R HA -0.182 4.144 4.340 -0.023 0.000 0.239 176 R C 1.436 177.665 176.300 -0.117 0.000 1.135 176 R CA 1.806 57.827 56.100 -0.131 0.000 0.967 176 R CB -0.367 29.830 30.300 -0.171 0.000 0.861 176 R HN 0.451 nan 8.270 nan 0.000 0.442 177 D N -0.309 120.014 120.400 -0.128 0.000 2.182 177 D HA -0.144 4.482 4.640 -0.023 0.000 0.201 177 D C 1.579 177.816 176.300 -0.105 0.000 0.986 177 D CA 1.724 55.657 54.000 -0.111 0.000 0.847 177 D CB 0.129 40.859 40.800 -0.117 0.000 0.942 177 D HN 0.347 nan 8.370 nan 0.000 0.467 178 V N -4.429 115.415 119.914 -0.115 0.000 3.578 178 V HA 0.537 4.643 4.120 -0.023 0.000 0.290 178 V C 1.311 177.348 176.094 -0.096 0.000 1.376 178 V CA 0.526 62.760 62.300 -0.111 0.000 1.083 178 V CB 0.289 32.031 31.823 -0.134 0.000 0.911 178 V HN 0.180 nan 8.190 nan 0.000 0.433 179 G N 0.240 108.987 108.800 -0.089 0.000 2.136 179 G HA2 -0.077 3.869 3.960 -0.023 0.000 0.242 179 G HA3 -0.077 3.869 3.960 -0.023 0.000 0.242 179 G C 0.387 175.241 174.900 -0.077 0.000 0.989 179 G CA 0.367 45.422 45.100 -0.075 0.000 0.682 179 G HN 1.632 nan 8.290 nan 0.000 0.522 180 A N -0.422 122.342 122.820 -0.093 0.000 2.287 180 A HA 0.771 5.077 4.320 -0.023 0.000 0.273 180 A C 0.789 178.315 177.584 -0.096 0.000 1.091 180 A CA 0.210 52.189 52.037 -0.097 0.000 0.817 180 A CB 0.402 19.335 19.000 -0.112 0.000 1.069 180 A HN 0.779 nan 8.150 nan 0.000 0.492 181 R N 0.986 121.420 120.500 -0.110 0.000 2.220 181 R HA 0.368 4.694 4.340 -0.023 0.000 0.340 181 R C 0.192 176.392 176.300 -0.167 0.000 1.076 181 R CA 0.233 56.258 56.100 -0.124 0.000 0.920 181 R CB 0.024 30.249 30.300 -0.125 0.000 1.062 181 R HN 0.790 nan 8.270 nan 0.000 0.469 182 G N 5.500 114.223 108.800 -0.129 0.000 2.325 182 G HA2 0.430 4.376 3.960 -0.023 0.000 0.298 182 G HA3 0.430 4.376 3.960 -0.023 0.000 0.298 182 G C -0.373 174.438 174.900 -0.149 0.000 1.134 182 G CA -0.592 44.434 45.100 -0.123 0.000 0.876 182 G HN 0.587 nan 8.290 nan 0.000 0.452 183 I N 1.690 122.130 120.570 -0.216 0.000 2.436 183 I HA 0.354 4.510 4.170 -0.023 0.000 0.289 183 I C 0.084 176.179 176.117 -0.036 0.000 1.010 183 I CA -1.040 60.178 61.300 -0.138 0.000 1.098 183 I CB 2.293 40.195 38.000 -0.162 0.000 1.266 183 I HN 0.379 nan 8.210 nan 0.000 0.434 184 R N 5.294 125.790 120.500 -0.007 0.000 2.357 184 R HA 0.581 4.907 4.340 -0.023 0.000 0.296 184 R C -1.263 175.073 176.300 0.060 0.000 1.052 184 R CA -0.137 55.974 56.100 0.019 0.000 0.988 184 R CB 0.689 30.986 30.300 -0.005 0.000 1.025 184 R HN 0.460 nan 8.270 nan 0.000 0.469 185 I N 4.841 125.454 120.570 0.071 0.000 2.412 185 I HA 0.261 4.417 4.170 -0.023 0.000 0.296 185 I C -0.362 175.809 176.117 0.089 0.000 0.987 185 I CA -0.472 60.880 61.300 0.086 0.000 1.180 185 I CB 1.684 39.734 38.000 0.084 0.000 1.340 185 I HN 0.526 nan 8.210 nan 0.000 0.455 186 L N 5.773 127.063 121.223 0.111 0.000 2.410 186 L HA 0.273 4.599 4.340 -0.023 0.000 0.273 186 L C 0.794 177.731 176.870 0.112 0.000 1.144 186 L CA -0.164 54.747 54.840 0.118 0.000 0.863 186 L CB 0.025 42.178 42.059 0.157 0.000 1.140 186 L HN 0.552 nan 8.230 nan 0.000 0.463 187 R N 3.212 123.770 120.500 0.097 0.000 2.442 187 R HA 0.374 4.700 4.340 -0.023 0.000 0.291 187 R C -0.032 176.351 176.300 0.137 0.000 1.069 187 R CA -0.450 55.718 56.100 0.113 0.000 1.022 187 R CB 0.784 31.119 30.300 0.057 0.000 0.976 187 R HN 0.747 nan 8.270 nan 0.000 0.443 188 A N 2.937 125.876 122.820 0.198 0.000 2.531 188 A HA 0.015 4.321 4.320 -0.023 0.000 0.236 188 A C 1.220 178.901 177.584 0.162 0.000 1.062 188 A CA 0.421 52.568 52.037 0.183 0.000 0.760 188 A CB 0.328 19.454 19.000 0.210 0.000 0.995 188 A HN 0.997 nan 8.150 nan 0.000 0.501 189 S N 1.124 116.887 115.700 0.104 0.000 2.481 189 S HA -0.139 4.317 4.470 -0.023 0.000 0.231 189 S C 0.947 175.597 174.600 0.083 0.000 0.996 189 S CA 0.942 59.189 58.200 0.079 0.000 0.942 189 S CB -0.425 62.804 63.200 0.049 0.000 0.768 189 S HN 0.909 nan 8.310 nan 0.000 0.520 190 N N 1.377 120.143 118.700 0.110 0.000 2.270 190 N HA 0.142 4.868 4.740 -0.023 0.000 0.198 190 N C 0.170 175.870 175.510 0.316 0.000 1.117 190 N CA 0.066 53.194 53.050 0.131 0.000 0.845 190 N CB -0.338 38.172 38.487 0.039 0.000 0.980 190 N HN 0.283 nan 8.380 nan 0.000 0.486 191 S N 0.282 116.208 115.700 0.376 0.000 2.563 191 S HA 0.046 4.502 4.470 -0.023 0.000 0.284 191 S C 1.340 176.007 174.600 0.112 0.000 1.331 191 S CA 0.205 58.555 58.200 0.250 0.000 1.047 191 S CB 0.365 63.683 63.200 0.197 0.000 0.859 191 S HN 0.521 nan 8.310 nan 0.000 0.514 192 T N 2.168 116.752 114.554 0.050 0.000 3.100 192 T HA 0.062 4.398 4.350 -0.023 0.000 0.253 192 T C 0.412 175.225 174.700 0.189 0.000 1.118 192 T CA 0.105 62.259 62.100 0.090 0.000 1.058 192 T CB -0.255 68.691 68.868 0.130 0.000 0.953 192 T HN 0.594 nan 8.240 nan 0.000 0.515 193 Y N 3.186 123.484 120.300 -0.003 0.000 2.600 193 Y HA 0.490 5.027 4.550 -0.021 0.000 0.351 193 Y C -0.318 175.600 175.900 0.030 0.000 1.042 193 Y CA -1.934 56.165 58.100 -0.001 0.000 1.333 193 Y CB -0.254 38.164 38.460 -0.070 0.000 1.172 193 Y HN -0.024 nan 8.280 nan 0.000 0.517 194 K N 6.385 126.936 120.400 0.252 0.000 2.385 194 K HA 0.515 4.821 4.320 -0.023 0.000 0.248 194 K C -2.354 174.301 176.600 0.091 0.000 0.955 194 K CA -1.708 54.634 56.287 0.091 0.000 0.816 194 K CB 1.424 33.981 32.500 0.094 0.000 1.250 194 K HN 0.494 nan 8.250 nan 0.000 0.434 195 P HA 0.283 nan 4.420 nan 0.000 0.274 195 P C -0.206 177.046 177.300 -0.080 0.000 1.246 195 P CA -0.552 62.541 63.100 -0.011 0.000 0.795 195 P CB 0.601 32.300 31.700 -0.002 0.000 1.006 196 L N 1.823 123.015 121.223 -0.051 0.000 2.485 196 L HA 0.164 4.490 4.340 -0.023 0.000 0.275 196 L C -1.706 175.121 176.870 -0.072 0.000 1.207 196 L CA -1.592 53.209 54.840 -0.065 0.000 0.855 196 L CB -0.594 41.459 42.059 -0.011 0.000 1.114 196 L HN 0.315 nan 8.230 nan 0.000 0.485 197 P HA 0.066 nan 4.420 nan 0.000 0.272 197 P C -0.981 176.295 177.300 -0.039 0.000 1.230 197 P CA -0.522 62.541 63.100 -0.062 0.000 0.788 197 P CB 0.419 32.089 31.700 -0.049 0.000 0.949 198 Q N 0.757 120.524 119.800 -0.054 0.000 2.553 198 Q HA 0.343 4.669 4.340 -0.023 0.000 0.221 198 Q C -0.130 175.820 176.000 -0.084 0.000 1.219 198 Q CA -0.205 55.555 55.803 -0.071 0.000 0.955 198 Q CB 0.028 28.703 28.738 -0.105 0.000 1.399 198 Q HN 0.472 nan 8.270 nan 0.000 0.551 199 A N 0.784 123.571 122.820 -0.056 0.000 2.548 199 A HA 0.380 4.686 4.320 -0.023 0.000 0.247 199 A C 1.315 178.806 177.584 -0.155 0.000 1.067 199 A CA 0.960 52.951 52.037 -0.076 0.000 0.757 199 A CB -0.173 18.791 19.000 -0.059 0.000 0.996 199 A HN 0.922 nan 8.150 nan 0.000 0.504 200 G N 0.880 109.595 108.800 -0.142 0.000 2.176 200 G HA2 0.034 3.980 3.960 -0.023 0.000 0.232 200 G HA3 0.034 3.980 3.960 -0.023 0.000 0.232 200 G C 1.025 175.830 174.900 -0.158 0.000 0.986 200 G CA 0.774 45.771 45.100 -0.172 0.000 0.643 200 G HN 2.003 nan 8.290 nan 0.000 0.522 201 A N -0.552 122.126 122.820 -0.237 0.000 2.168 201 A HA 0.524 4.830 4.320 -0.023 0.000 0.215 201 A C 1.459 178.695 177.584 -0.581 0.000 1.152 201 A CA 1.614 53.398 52.037 -0.422 0.000 0.716 201 A CB -0.387 18.284 19.000 -0.547 0.000 0.794 201 A HN 0.721 nan 8.150 nan 0.000 0.465 202 F N -1.190 118.733 119.950 -0.045 0.000 2.639 202 F HA 0.398 4.912 4.527 -0.022 0.000 0.302 202 F C 1.678 177.457 175.800 -0.035 0.000 1.097 202 F CA 0.152 58.131 58.000 -0.034 0.000 1.294 202 F CB 0.114 39.096 39.000 -0.030 0.000 1.027 202 F HN 0.264 nan 8.300 nan 0.000 0.550 203 G N 0.636 109.469 108.800 0.055 0.000 2.155 203 G HA2 -0.286 3.660 3.960 -0.023 0.000 0.257 203 G HA3 -0.286 3.660 3.960 -0.023 0.000 0.257 203 G C 0.317 175.250 174.900 0.055 0.000 0.983 203 G CA 0.406 45.529 45.100 0.037 0.000 0.676 203 G HN 0.421 nan 8.290 nan 0.000 0.528 204 E N 1.092 121.324 120.200 0.055 0.000 2.374 204 E HA 0.330 4.666 4.350 -0.023 0.000 0.260 204 E C 0.109 176.665 176.600 -0.073 0.000 1.101 204 E CA -0.397 56.008 56.400 0.009 0.000 0.907 204 E CB 0.805 30.523 29.700 0.029 0.000 1.014 204 E HN 0.495 nan 8.360 nan 0.000 0.427 205 E N 0.312 120.419 120.200 -0.155 0.000 2.414 205 E HA 0.211 4.547 4.350 -0.023 0.000 0.263 205 E C -0.683 175.811 176.600 -0.177 0.000 1.000 205 E CA -0.142 56.089 56.400 -0.282 0.000 0.914 205 E CB 1.156 30.653 29.700 -0.337 0.000 0.948 205 E HN 0.263 nan 8.360 nan 0.000 0.444 206 V N 4.662 124.453 119.914 -0.206 0.000 2.487 206 V HA 0.286 4.392 4.120 -0.023 0.000 0.298 206 V C 0.010 176.164 176.094 0.101 0.000 1.028 206 V CA -0.742 61.467 62.300 -0.152 0.000 0.860 206 V CB 1.424 32.941 31.823 -0.509 0.000 0.991 206 V HN 0.556 nan 8.190 nan 0.000 0.427 207 I N 4.941 125.613 120.570 0.169 0.000 2.471 207 I HA 0.182 4.338 4.170 -0.023 0.000 0.286 207 I C 0.548 176.871 176.117 0.343 0.000 1.079 207 I CA -0.372 61.059 61.300 0.219 0.000 1.398 207 I CB 1.359 39.432 38.000 0.121 0.000 1.403 207 I HN 0.591 nan 8.210 nan 0.000 0.530 208 V N 4.647 124.743 119.914 0.303 0.000 2.872 208 V HA 0.073 4.179 4.120 -0.023 0.000 0.307 208 V C 0.834 176.916 176.094 -0.020 0.000 1.072 208 V CA -0.608 61.738 62.300 0.077 0.000 1.148 208 V CB 0.372 32.150 31.823 -0.075 0.000 0.954 208 V HN 1.021 nan 8.190 nan 0.000 0.490 209 N N 1.653 120.298 118.700 -0.091 0.000 2.714 209 N HA -0.191 4.535 4.740 -0.023 0.000 0.250 209 N C 0.903 176.259 175.510 -0.257 0.000 1.117 209 N CA 1.399 54.374 53.050 -0.125 0.000 0.719 209 N CB -1.885 36.529 38.487 -0.122 0.000 1.081 209 N HN 1.294 nan 8.380 nan 0.000 0.557 210 S N -0.776 114.871 115.700 -0.089 0.000 2.634 210 S HA 0.017 4.473 4.470 -0.023 0.000 0.221 210 S C 1.394 175.970 174.600 -0.040 0.000 0.952 210 S CA 0.012 58.157 58.200 -0.092 0.000 0.930 210 S CB 0.297 63.511 63.200 0.023 0.000 0.780 210 S HN 0.424 nan 8.310 nan 0.000 0.498 211 E N 1.288 121.485 120.200 -0.004 0.000 2.418 211 E HA -0.051 4.285 4.350 -0.023 0.000 0.197 211 E C 0.375 177.066 176.600 0.152 0.000 1.026 211 E CA 0.270 56.732 56.400 0.104 0.000 0.862 211 E CB -0.528 29.263 29.700 0.152 0.000 0.799 211 E HN 0.865 nan 8.360 nan 0.000 0.518 212 Y N 0.000 120.326 120.300 0.043 0.000 2.660 212 Y HA 0.000 4.530 4.550 -0.033 0.000 0.201 212 Y CA 0.000 58.114 58.100 0.024 0.000 1.940 212 Y CB 0.000 38.452 38.460 -0.014 0.000 1.050 212 Y HN 0.000 nan 8.280 nan 0.000 0.758