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 2hf7_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 0.000 174.603 174.600 0.006 0.000 1.055 2 S CA 0.000 58.203 58.200 0.006 0.000 1.107 2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 3 P HA 0.457 nan 4.420 nan 0.000 0.271 3 P C -1.122 176.181 177.300 0.005 0.000 1.216 3 P CA 0.021 63.123 63.100 0.005 0.000 0.776 3 P CB 1.203 32.906 31.700 0.004 0.000 0.881 4 S N 2.374 118.077 115.700 0.005 0.000 2.695 4 S HA 0.376 4.837 4.470 -0.015 0.000 0.275 4 S C -2.151 172.452 174.600 0.004 0.000 1.203 4 S CA -1.385 56.818 58.200 0.005 0.000 1.061 4 S CB -0.851 62.352 63.200 0.006 0.000 1.152 4 S HN 0.227 nan 8.310 nan 0.000 0.495 5 P HA 0.102 nan 4.420 nan 0.000 0.269 5 P C 1.015 178.317 177.300 0.003 0.000 1.209 5 P CA -0.598 62.504 63.100 0.003 0.000 0.776 5 P CB 0.533 32.235 31.700 0.003 0.000 0.876 6 L N 1.837 123.062 121.223 0.002 0.000 2.042 6 L HA -0.100 4.231 4.340 -0.015 0.000 0.210 6 L C 0.360 177.231 176.870 0.002 0.000 1.076 6 L CA 1.905 56.746 54.840 0.002 0.000 0.749 6 L CB -0.425 41.634 42.059 0.002 0.000 0.893 6 L HN 0.349 nan 8.230 nan 0.000 0.432 7 N N 0.098 118.799 118.700 0.002 0.000 2.800 7 N HA 0.262 4.993 4.740 -0.015 0.000 0.240 7 N C -1.792 173.719 175.510 0.002 0.000 1.096 7 N CA -0.749 52.302 53.050 0.001 0.000 0.877 7 N CB 1.067 39.554 38.487 0.001 0.000 1.138 7 N HN 0.255 nan 8.380 nan 0.000 0.509 8 P HA 0.058 nan 4.420 nan 0.000 0.222 8 P C 0.794 178.096 177.300 0.003 0.000 1.153 8 P CA 0.676 63.778 63.100 0.003 0.000 0.798 8 P CB 0.605 32.307 31.700 0.004 0.000 0.796 9 G N -0.892 107.909 108.800 0.002 0.000 2.796 9 G HA2 -0.064 3.887 3.960 -0.015 0.000 0.226 9 G HA3 -0.064 3.887 3.960 -0.015 0.000 0.226 9 G C -0.496 174.406 174.900 0.003 0.000 1.381 9 G CA -0.055 45.046 45.100 0.002 0.000 0.867 9 G HN 0.611 nan 8.290 nan 0.000 0.552 10 T N -1.048 113.508 114.554 0.003 0.000 2.665 10 T HA 0.666 5.007 4.350 -0.015 0.000 0.303 10 T C -0.814 173.889 174.700 0.004 0.000 1.334 10 T CA 0.567 62.669 62.100 0.004 0.000 1.011 10 T CB 1.443 70.314 68.868 0.004 0.000 1.573 10 T HN 2.122 nan 8.240 nan 0.000 0.492 11 N N -0.784 117.918 118.700 0.005 0.000 2.708 11 N HA 0.444 5.175 4.740 -0.015 0.000 0.257 11 N C 0.077 175.591 175.510 0.005 0.000 1.373 11 N CA -0.665 52.388 53.050 0.005 0.000 0.843 11 N CB 1.167 39.656 38.487 0.005 0.000 1.503 11 N HN 0.296 nan 8.380 nan 0.000 0.504 12 V N 0.019 119.936 119.914 0.005 0.000 3.041 12 V HA 0.072 4.183 4.120 -0.015 0.000 0.260 12 V C 1.988 178.086 176.094 0.007 0.000 1.105 12 V CA 1.907 64.211 62.300 0.006 0.000 1.125 12 V CB -1.129 30.697 31.823 0.004 0.000 0.730 12 V HN 0.844 nan 8.190 nan 0.000 0.479 13 A N 0.483 123.307 122.820 0.008 0.000 1.877 13 A HA -0.236 4.075 4.320 -0.015 0.000 0.216 13 A C 2.257 179.848 177.584 0.012 0.000 1.186 13 A CA 2.035 54.077 52.037 0.010 0.000 0.620 13 A CB -0.597 18.408 19.000 0.009 0.000 0.822 13 A HN 0.507 nan 8.150 nan 0.000 0.443 14 R N 0.088 120.595 120.500 0.011 0.000 2.081 14 R HA 0.006 4.337 4.340 -0.015 0.000 0.235 14 R C 1.910 178.218 176.300 0.014 0.000 1.131 14 R CA 1.600 57.708 56.100 0.012 0.000 0.960 14 R CB -0.932 29.375 30.300 0.011 0.000 0.856 14 R HN 0.523 nan 8.270 nan 0.000 0.436 15 L N -0.448 120.781 121.223 0.011 0.000 2.042 15 L HA -0.101 4.230 4.340 -0.015 0.000 0.210 15 L C 2.195 179.073 176.870 0.012 0.000 1.076 15 L CA 1.533 56.378 54.840 0.010 0.000 0.749 15 L CB -0.485 41.578 42.059 0.006 0.000 0.893 15 L HN 0.306 nan 8.230 nan 0.000 0.432 16 A N -1.199 121.629 122.820 0.013 0.000 2.218 16 A HA -0.023 4.288 4.320 -0.015 0.000 0.209 16 A C 0.993 178.592 177.584 0.024 0.000 1.168 16 A CA -0.189 51.858 52.037 0.016 0.000 0.804 16 A CB -0.304 18.704 19.000 0.013 0.000 0.834 16 A HN 0.337 nan 8.150 nan 0.000 0.482 17 E N 1.193 121.408 120.200 0.025 0.000 2.465 17 E HA 0.068 4.409 4.350 -0.015 0.000 0.260 17 E C -0.618 176.010 176.600 0.048 0.000 0.980 17 E CA 0.221 56.640 56.400 0.032 0.000 0.927 17 E CB 0.273 29.990 29.700 0.028 0.000 0.934 17 E HN 0.312 nan 8.360 nan 0.000 0.459 18 Q N 1.704 121.539 119.800 0.058 0.000 2.340 18 Q HA 0.423 4.755 4.340 -0.015 0.000 0.268 18 Q C -0.857 175.196 176.000 0.087 0.000 1.031 18 Q CA -0.711 55.146 55.803 0.091 0.000 0.804 18 Q CB 2.067 30.868 28.738 0.105 0.000 1.286 18 Q HN 0.623 nan 8.270 nan 0.000 0.448 19 A N 3.971 126.857 122.820 0.110 0.000 2.425 19 A HA 0.423 4.734 4.320 -0.015 0.000 0.249 19 A C -1.848 175.769 177.584 0.055 0.000 1.084 19 A CA -0.958 51.119 52.037 0.067 0.000 0.781 19 A CB -0.270 18.766 19.000 0.060 0.000 1.019 19 A HN 0.414 nan 8.150 nan 0.000 0.490 20 P HA 0.229 nan 4.420 nan 0.000 0.252 20 P C -0.912 176.343 177.300 -0.074 0.000 1.727 20 P CA 0.251 63.343 63.100 -0.013 0.000 1.134 20 P CB -0.223 31.466 31.700 -0.018 0.000 1.876 21 I N 1.907 122.403 120.570 -0.124 0.000 2.441 21 I HA 0.194 4.356 4.170 -0.015 0.000 0.295 21 I C 0.756 176.713 176.117 -0.266 0.000 0.994 21 I CA -0.983 60.100 61.300 -0.361 0.000 1.144 21 I CB 1.255 38.716 38.000 -0.898 0.000 1.314 21 I HN 0.386 nan 8.210 nan 0.000 0.445 22 H N 5.847 124.731 119.070 -0.311 0.000 3.092 22 H HA 0.141 4.686 4.556 -0.018 0.000 0.263 22 H C -0.933 174.303 175.328 -0.154 0.000 1.611 22 H CA -0.556 55.398 56.048 -0.156 0.000 1.457 22 H CB 0.174 29.884 29.762 -0.087 0.000 1.731 22 H HN 0.470 nan 8.280 nan 0.000 0.532 23 W N 4.831 126.230 121.300 0.165 0.000 2.218 23 W HA 0.274 4.940 4.660 0.011 0.000 0.326 23 W C -0.152 176.386 176.519 0.033 0.000 1.276 23 W CA -0.424 56.957 57.345 0.059 0.000 1.210 23 W CB 0.847 30.341 29.460 0.056 0.000 1.143 23 W HN 0.256 nan 8.180 nan 0.000 0.563 24 V N 0.042 120.110 119.914 0.257 0.000 3.130 24 V HA 0.793 4.904 4.120 -0.015 0.000 0.310 24 V C -0.246 175.923 176.094 0.126 0.000 1.158 24 V CA -1.182 61.195 62.300 0.127 0.000 1.029 24 V CB 1.374 33.192 31.823 -0.009 0.000 1.057 24 V HN 0.531 nan 8.190 nan 0.000 0.436 25 S N 0.667 116.416 115.700 0.081 0.000 2.681 25 S HA 0.620 5.082 4.470 -0.015 0.000 0.299 25 S C 0.818 175.443 174.600 0.043 0.000 1.113 25 S CA -0.095 58.136 58.200 0.052 0.000 1.013 25 S CB 1.493 64.714 63.200 0.035 0.000 1.076 25 S HN 1.067 nan 8.310 nan 0.000 0.534 26 V N 1.458 121.386 119.914 0.024 0.000 2.332 26 V HA -0.180 3.931 4.120 -0.015 0.000 0.248 26 V C 2.974 179.072 176.094 0.006 0.000 1.055 26 V CA 2.441 64.748 62.300 0.012 0.000 1.038 26 V CB -1.757 30.060 31.823 -0.011 0.000 0.651 26 V HN 1.014 nan 8.190 nan 0.000 0.450 27 A N -0.801 122.023 122.820 0.008 0.000 1.908 27 A HA -0.304 4.007 4.320 -0.015 0.000 0.218 27 A C 2.194 179.788 177.584 0.016 0.000 1.181 27 A CA 2.055 54.096 52.037 0.007 0.000 0.627 27 A CB -0.477 18.529 19.000 0.009 0.000 0.818 27 A HN 0.632 nan 8.150 nan 0.000 0.445 28 Q N -0.581 119.236 119.800 0.029 0.000 2.079 28 Q HA -0.088 4.243 4.340 -0.015 0.000 0.200 28 Q C 2.026 178.048 176.000 0.036 0.000 0.974 28 Q CA 1.510 57.336 55.803 0.039 0.000 0.840 28 Q CB -0.319 28.452 28.738 0.055 0.000 0.898 28 Q HN 0.757 nan 8.270 nan 0.000 0.430 29 I N 0.688 121.282 120.570 0.039 0.000 2.179 29 I HA -0.297 3.864 4.170 -0.015 0.000 0.242 29 I C 2.495 178.626 176.117 0.024 0.000 1.088 29 I CA 1.327 62.656 61.300 0.048 0.000 1.357 29 I CB -0.336 37.722 38.000 0.097 0.000 1.051 29 I HN 0.295 nan 8.210 nan 0.000 0.409 30 E N 1.328 121.524 120.200 -0.006 0.000 2.085 30 E HA -0.311 4.030 4.350 -0.015 0.000 0.194 30 E C 2.074 178.670 176.600 -0.006 0.000 0.994 30 E CA 1.604 57.984 56.400 -0.033 0.000 0.801 30 E CB -0.208 29.465 29.700 -0.046 0.000 0.743 30 E HN 0.443 nan 8.360 nan 0.000 0.453 31 N N 0.241 118.945 118.700 0.007 0.000 2.166 31 N HA -0.180 4.551 4.740 -0.015 0.000 0.186 31 N C 1.951 177.473 175.510 0.020 0.000 1.019 31 N CA 1.715 54.774 53.050 0.014 0.000 0.856 31 N CB -0.144 38.355 38.487 0.020 0.000 0.993 31 N HN 0.213 nan 8.380 nan 0.000 0.426 32 S N 0.217 115.932 115.700 0.026 0.000 2.469 32 S HA -0.034 4.428 4.470 -0.015 0.000 0.238 32 S C 1.821 176.438 174.600 0.028 0.000 0.998 32 S CA 0.519 58.737 58.200 0.030 0.000 0.957 32 S CB -0.292 62.929 63.200 0.035 0.000 0.764 32 S HN 0.375 nan 8.310 nan 0.000 0.514 33 L N 1.058 122.297 121.223 0.026 0.000 2.640 33 L HA 0.439 4.770 4.340 -0.015 0.000 0.230 33 L C 1.139 178.023 176.870 0.024 0.000 1.123 33 L CA -0.182 54.676 54.840 0.030 0.000 0.900 33 L CB -0.403 41.679 42.059 0.039 0.000 1.146 33 L HN 0.296 nan 8.230 nan 0.000 0.484 34 A N 0.542 123.373 122.820 0.018 0.000 2.566 34 A HA 0.353 4.665 4.320 -0.015 0.000 0.245 34 A C 1.510 179.105 177.584 0.018 0.000 1.056 34 A CA 0.897 52.944 52.037 0.016 0.000 0.757 34 A CB -0.326 18.682 19.000 0.014 0.000 0.979 34 A HN 0.625 nan 8.150 nan 0.000 0.508 35 G N 2.158 110.969 108.800 0.018 0.000 2.205 35 G HA2 -0.240 3.711 3.960 -0.015 0.000 0.261 35 G HA3 -0.240 3.711 3.960 -0.015 0.000 0.261 35 G C 0.454 175.367 174.900 0.022 0.000 0.980 35 G CA 0.365 45.476 45.100 0.019 0.000 0.632 35 G HN 0.869 nan 8.290 nan 0.000 0.533 36 R N 1.547 122.063 120.500 0.027 0.000 2.347 36 R HA 0.336 4.667 4.340 -0.015 0.000 0.304 36 R C -1.896 174.427 176.300 0.037 0.000 1.072 36 R CA -1.126 54.993 56.100 0.031 0.000 0.980 36 R CB 0.418 30.740 30.300 0.037 0.000 0.986 36 R HN 0.297 nan 8.270 nan 0.000 0.448 37 P HA 0.135 nan 4.420 nan 0.000 0.271 37 P C -2.452 174.878 177.300 0.050 0.000 1.233 37 P CA -1.281 61.841 63.100 0.037 0.000 0.789 37 P CB -0.473 31.246 31.700 0.032 0.000 0.951 38 P HA 0.041 nan 4.420 nan 0.000 0.264 38 P C -0.105 177.237 177.300 0.069 0.000 1.179 38 P CA 0.957 64.097 63.100 0.067 0.000 0.763 38 P CB 0.038 31.773 31.700 0.058 0.000 0.806 39 M N 0.221 119.871 119.600 0.084 0.000 2.721 39 M HA 0.783 5.255 4.480 -0.015 0.000 0.271 39 M C -1.573 174.787 176.300 0.100 0.000 1.259 39 M CA -1.379 53.968 55.300 0.079 0.000 0.835 39 M CB 2.021 34.658 32.600 0.062 0.000 1.689 39 M HN 0.180 nan 8.290 nan 0.000 0.470 40 A N 1.642 124.528 122.820 0.110 0.000 2.331 40 A HA 0.728 5.040 4.320 -0.015 0.000 0.283 40 A C -0.195 177.439 177.584 0.083 0.000 1.142 40 A CA -0.449 51.700 52.037 0.188 0.000 0.812 40 A CB 0.390 19.528 19.000 0.230 0.000 1.074 40 A HN 1.321 nan 8.150 nan 0.000 0.497 41 V N -0.126 119.835 119.914 0.079 0.000 3.040 41 V HA 1.021 5.132 4.120 -0.015 0.000 0.312 41 V C 0.075 176.169 176.094 -0.000 0.000 1.115 41 V CA -0.088 62.154 62.300 -0.096 0.000 0.998 41 V CB 1.598 33.177 31.823 -0.408 0.000 1.042 41 V HN 1.482 nan 8.190 nan 0.000 0.433 42 G N 0.780 109.521 108.800 -0.099 0.000 2.612 42 G HA2 0.791 4.742 3.960 -0.015 0.000 0.298 42 G HA3 0.791 4.742 3.960 -0.015 0.000 0.298 42 G C -1.937 172.748 174.900 -0.359 0.000 1.336 42 G CA -0.706 44.447 45.100 0.089 0.000 0.953 42 G HN 0.658 nan 8.290 nan 0.000 0.482 43 F N 0.055 119.902 119.950 -0.170 0.000 2.547 43 F HA 0.340 4.857 4.527 -0.016 0.000 0.316 43 F C 0.181 175.888 175.800 -0.155 0.000 1.121 43 F CA -0.746 57.067 58.000 -0.312 0.000 0.911 43 F CB 2.501 41.394 39.000 -0.178 0.000 1.179 43 F HN 0.545 nan 8.300 nan 0.000 0.443 44 D N 1.841 122.112 120.400 -0.215 0.000 2.362 44 D HA 0.139 4.771 4.640 -0.015 0.000 0.238 44 D C 0.741 177.189 176.300 0.247 0.000 1.212 44 D CA 0.457 54.538 54.000 0.134 0.000 0.902 44 D CB 0.837 41.681 40.800 0.073 0.000 1.180 44 D HN 0.475 nan 8.370 nan 0.000 0.445 45 I N 0.027 120.733 120.570 0.227 0.000 2.726 45 I HA 0.022 4.183 4.170 -0.015 0.000 0.243 45 I C 0.341 176.570 176.117 0.186 0.000 1.082 45 I CA 0.016 61.434 61.300 0.196 0.000 1.447 45 I CB -0.130 37.945 38.000 0.125 0.000 1.250 45 I HN 0.327 nan 8.210 nan 0.000 0.453 46 D N 2.588 123.099 120.400 0.185 0.000 2.371 46 D HA 0.009 4.641 4.640 -0.015 0.000 0.256 46 D C -0.119 176.282 176.300 0.169 0.000 1.193 46 D CA 0.617 54.719 54.000 0.170 0.000 0.881 46 D CB 0.940 41.807 40.800 0.112 0.000 1.143 46 D HN 0.213 nan 8.370 nan 0.000 0.473 47 D N 1.226 121.738 120.400 0.187 0.000 3.046 47 D HA -0.157 4.474 4.640 -0.015 0.000 0.210 47 D C 0.924 177.342 176.300 0.195 0.000 1.124 47 D CA 1.323 55.454 54.000 0.219 0.000 0.986 47 D CB -0.810 40.117 40.800 0.211 0.000 1.118 47 D HN 0.405 nan 8.370 nan 0.000 0.416 48 T N -1.512 113.151 114.554 0.182 0.000 3.114 48 T HA 0.118 4.460 4.350 -0.015 0.000 0.240 48 T C 1.927 176.716 174.700 0.149 0.000 0.983 48 T CA 1.137 63.333 62.100 0.161 0.000 1.151 48 T CB 0.534 69.496 68.868 0.156 0.000 0.974 48 T HN 0.160 nan 8.240 nan 0.000 0.442 49 V N -1.417 118.588 119.914 0.152 0.000 3.455 49 V HA 0.537 4.649 4.120 -0.015 0.000 0.250 49 V C 0.194 176.464 176.094 0.293 0.000 1.230 49 V CA -0.018 62.346 62.300 0.108 0.000 1.105 49 V CB -0.105 31.636 31.823 -0.137 0.000 0.850 49 V HN 0.212 nan 8.190 nan 0.000 0.461 50 L N 0.934 122.312 121.223 0.258 0.000 2.356 50 L HA 0.521 4.853 4.340 -0.015 0.000 0.277 50 L C -0.944 176.108 176.870 0.304 0.000 0.996 50 L CA -0.725 54.281 54.840 0.277 0.000 0.822 50 L CB 2.256 44.451 42.059 0.227 0.000 1.256 50 L HN 0.229 nan 8.230 nan 0.000 0.413 51 F N 2.752 122.809 119.950 0.177 0.000 2.509 51 F HA 0.101 4.620 4.527 -0.012 0.000 0.350 51 F C 1.224 177.155 175.800 0.218 0.000 1.220 51 F CA -0.285 57.822 58.000 0.178 0.000 1.151 51 F CB 0.589 39.678 39.000 0.147 0.000 1.379 51 F HN 0.522 nan 8.300 nan 0.000 0.610 52 S N 0.658 116.357 115.700 -0.002 0.000 2.556 52 S HA -0.011 4.451 4.470 -0.015 0.000 0.216 52 S C 1.871 176.579 174.600 0.180 0.000 0.970 52 S CA 0.274 58.584 58.200 0.182 0.000 0.912 52 S CB -0.083 63.367 63.200 0.417 0.000 0.790 52 S HN 0.523 nan 8.310 nan 0.000 0.504 53 S N 3.614 119.126 115.700 -0.313 0.000 2.407 53 S HA -0.049 4.412 4.470 -0.015 0.000 0.235 53 S C -0.776 173.877 174.600 0.089 0.000 1.036 53 S CA 1.695 59.787 58.200 -0.180 0.000 1.013 53 S CB -1.311 61.534 63.200 -0.592 0.000 0.820 53 S HN 0.503 nan 8.310 nan 0.000 0.476 54 P HA -0.085 nan 4.420 nan 0.000 0.215 54 P C 1.730 179.103 177.300 0.122 0.000 1.157 54 P CA 1.440 64.627 63.100 0.145 0.000 0.874 54 P CB -0.440 31.364 31.700 0.173 0.000 0.790 55 G N -1.689 107.209 108.800 0.165 0.000 2.402 55 G HA2 -0.232 3.719 3.960 -0.015 0.000 0.216 55 G HA3 -0.232 3.719 3.960 -0.015 0.000 0.216 55 G C 1.253 176.340 174.900 0.312 0.000 1.162 55 G CA 0.363 45.574 45.100 0.185 0.000 0.777 55 G HN 0.167 nan 8.290 nan 0.000 0.539 56 F N -0.465 119.693 119.950 0.346 0.000 2.186 56 F HA 0.055 4.574 4.527 -0.013 0.000 0.299 56 F C 2.426 178.252 175.800 0.043 0.000 1.090 56 F CA 0.965 59.161 58.000 0.326 0.000 1.307 56 F CB -0.245 38.932 39.000 0.296 0.000 1.019 56 F HN 0.258 nan 8.300 nan 0.000 0.489 57 W N 1.843 123.184 121.300 0.069 0.000 2.354 57 W HA -0.243 4.411 4.660 -0.011 0.000 0.315 57 W C 2.503 178.899 176.519 -0.204 0.000 1.206 57 W CA 1.848 59.138 57.345 -0.092 0.000 1.290 57 W CB -0.676 28.749 29.460 -0.058 0.000 1.152 57 W HN 0.002 nan 8.180 nan 0.000 0.489 58 R N 0.549 120.881 120.500 -0.280 0.000 2.091 58 R HA -0.134 4.197 4.340 -0.015 0.000 0.238 58 R C 2.547 178.622 176.300 -0.375 0.000 1.136 58 R CA 2.215 58.011 56.100 -0.508 0.000 0.959 58 R CB -1.085 28.774 30.300 -0.735 0.000 0.856 58 R HN 0.260 nan 8.270 nan 0.000 0.437 59 G N 0.915 109.696 108.800 -0.032 0.000 2.446 59 G HA2 -0.319 3.633 3.960 -0.015 0.000 0.217 59 G HA3 -0.319 3.633 3.960 -0.015 0.000 0.217 59 G C 1.387 175.930 174.900 -0.595 0.000 1.168 59 G CA 0.919 46.093 45.100 0.123 0.000 0.771 59 G HN 0.334 nan 8.290 nan 0.000 0.551 60 K N 0.480 120.152 120.400 -1.214 0.000 2.026 60 K HA -0.069 4.242 4.320 -0.015 0.000 0.208 60 K C 2.536 178.707 176.600 -0.714 0.000 1.048 60 K CA 1.345 56.865 56.287 -1.279 0.000 0.929 60 K CB -0.177 31.651 32.500 -1.120 0.000 0.713 60 K HN 0.206 nan 8.250 nan 0.000 0.439 61 K N -0.332 119.598 120.400 -0.784 0.000 2.057 61 K HA -0.102 4.209 4.320 -0.015 0.000 0.207 61 K C 2.115 178.420 176.600 -0.492 0.000 1.049 61 K CA 1.994 57.885 56.287 -0.661 0.000 0.931 61 K CB -0.130 31.889 32.500 -0.802 0.000 0.714 61 K HN 0.208 nan 8.250 nan 0.000 0.440 62 T N 0.320 114.542 114.554 -0.554 0.000 2.770 62 T HA -0.051 4.290 4.350 -0.015 0.000 0.263 62 T C 1.406 175.708 174.700 -0.664 0.000 1.039 62 T CA 1.249 62.944 62.100 -0.674 0.000 1.142 62 T CB -0.110 68.194 68.868 -0.940 0.000 0.868 62 T HN 0.086 nan 8.240 nan 0.000 0.435 63 F N 1.129 120.992 119.950 -0.145 0.000 2.653 63 F HA 0.308 4.826 4.527 -0.015 0.000 0.288 63 F C 1.254 177.008 175.800 -0.075 0.000 1.121 63 F CA -0.374 57.581 58.000 -0.076 0.000 1.384 63 F CB 0.406 39.397 39.000 -0.014 0.000 1.115 63 F HN 0.058 nan 8.300 nan 0.000 0.599 64 S N -0.681 115.017 115.700 -0.003 0.000 2.708 64 S HA 0.269 4.730 4.470 -0.015 0.000 0.141 64 S C -2.348 172.193 174.600 -0.098 0.000 1.349 64 S CA -0.874 57.324 58.200 -0.003 0.000 1.206 64 S CB 0.543 63.804 63.200 0.102 0.000 1.603 64 S HN -0.151 nan 8.310 nan 0.000 0.415 65 P HA -0.131 nan 4.420 nan 0.000 0.219 65 P C 0.811 178.052 177.300 -0.098 0.000 1.146 65 P CA 1.428 64.421 63.100 -0.177 0.000 0.808 65 P CB 0.061 31.659 31.700 -0.170 0.000 0.779 66 E N -0.218 119.953 120.200 -0.049 0.000 2.481 66 E HA 0.132 4.473 4.350 -0.015 0.000 0.198 66 E C 0.831 177.438 176.600 0.013 0.000 1.027 66 E CA 0.103 56.495 56.400 -0.015 0.000 0.900 66 E CB 0.082 29.777 29.700 -0.008 0.000 0.993 66 E HN 0.302 nan 8.360 nan 0.000 0.482 67 S N -0.085 115.630 115.700 0.026 0.000 2.790 67 S HA 0.359 4.820 4.470 -0.015 0.000 0.292 67 S C -0.003 174.667 174.600 0.117 0.000 1.197 67 S CA -0.752 57.486 58.200 0.062 0.000 0.851 67 S CB 1.418 64.652 63.200 0.057 0.000 1.217 67 S HN -0.122 nan 8.310 nan 0.000 0.526 68 E N 0.419 120.694 120.200 0.126 0.000 2.465 68 E HA 0.182 4.523 4.350 -0.015 0.000 0.195 68 E C -0.088 176.554 176.600 0.071 0.000 1.028 68 E CA 0.049 56.542 56.400 0.155 0.000 0.899 68 E CB -0.112 29.641 29.700 0.089 0.000 1.032 68 E HN 0.531 nan 8.360 nan 0.000 0.468 69 D N 0.446 120.904 120.400 0.098 0.000 2.263 69 D HA -0.172 4.459 4.640 -0.015 0.000 0.208 69 D C 1.793 178.111 176.300 0.029 0.000 0.971 69 D CA 0.662 54.695 54.000 0.055 0.000 0.867 69 D CB -0.309 40.530 40.800 0.065 0.000 0.929 69 D HN 0.502 nan 8.370 nan 0.000 0.492 70 Y N -0.003 120.231 120.300 -0.110 0.000 2.315 70 Y HA -0.093 4.448 4.550 -0.015 0.000 0.288 70 Y C 1.827 177.531 175.900 -0.326 0.000 1.154 70 Y CA 0.736 58.683 58.100 -0.255 0.000 1.229 70 Y CB -0.764 37.443 38.460 -0.422 0.000 0.980 70 Y HN -0.082 nan 8.280 nan 0.000 0.540 71 L N 0.531 121.275 121.223 -0.799 0.000 2.551 71 L HA -0.017 4.314 4.340 -0.015 0.000 0.228 71 L C 1.286 178.305 176.870 0.248 0.000 1.153 71 L CA 0.710 55.303 54.840 -0.411 0.000 0.851 71 L CB -0.217 41.625 42.059 -0.362 0.000 0.959 71 L HN 0.182 nan 8.230 nan 0.000 0.451 72 K N -0.785 119.687 120.400 0.119 0.000 2.387 72 K HA 0.186 4.497 4.320 -0.015 0.000 0.203 72 K C 0.048 176.753 176.600 0.175 0.000 1.030 72 K CA -0.028 56.374 56.287 0.192 0.000 1.099 72 K CB 0.071 32.627 32.500 0.094 0.000 0.863 72 K HN 0.011 nan 8.250 nan 0.000 0.529 73 N N 2.401 121.181 118.700 0.133 0.000 2.457 73 N HA 0.168 4.899 4.740 -0.015 0.000 0.250 73 N C -2.149 173.398 175.510 0.062 0.000 0.982 73 N CA -2.080 50.992 53.050 0.037 0.000 0.941 73 N CB 1.758 40.203 38.487 -0.070 0.000 1.120 73 N HN -0.208 nan 8.380 nan 0.000 0.505 74 P HA -0.128 nan 4.420 nan 0.000 0.218 74 P C 1.360 178.604 177.300 -0.094 0.000 1.148 74 P CA 0.711 63.849 63.100 0.064 0.000 0.822 74 P CB 0.477 32.183 31.700 0.009 0.000 0.784 75 V N -0.733 119.050 119.914 -0.218 0.000 2.343 75 V HA -0.249 3.862 4.120 -0.015 0.000 0.247 75 V C 2.176 177.879 176.094 -0.651 0.000 1.051 75 V CA 1.810 63.883 62.300 -0.379 0.000 1.036 75 V CB -1.374 30.221 31.823 -0.381 0.000 0.654 75 V HN 0.048 nan 8.190 nan 0.000 0.451 76 F N 0.147 119.503 119.950 -0.990 0.000 2.075 76 F HA -0.166 4.352 4.527 -0.015 0.000 0.297 76 F C 2.075 177.476 175.800 -0.666 0.000 1.113 76 F CA 1.383 58.782 58.000 -1.001 0.000 1.218 76 F CB -0.668 37.842 39.000 -0.817 0.000 0.984 76 F HN 0.157 nan 8.300 nan 0.000 0.472 77 W N 1.153 122.058 121.300 -0.658 0.000 2.342 77 W HA -0.169 4.482 4.660 -0.016 0.000 0.297 77 W C 2.441 178.616 176.519 -0.573 0.000 1.213 77 W CA 1.054 57.999 57.345 -0.666 0.000 1.251 77 W CB -0.434 28.847 29.460 -0.300 0.000 1.136 77 W HN 0.004 nan 8.180 nan 0.000 0.526 78 E N 0.609 120.652 120.200 -0.262 0.000 2.118 78 E HA -0.187 4.154 4.350 -0.015 0.000 0.195 78 E C 1.955 178.309 176.600 -0.410 0.000 0.992 78 E CA 1.203 57.441 56.400 -0.271 0.000 0.804 78 E CB -0.375 29.197 29.700 -0.213 0.000 0.741 78 E HN 0.230 nan 8.360 nan 0.000 0.458 79 K N 0.337 120.338 120.400 -0.665 0.000 2.031 79 K HA -0.048 4.263 4.320 -0.015 0.000 0.205 79 K C 2.083 178.068 176.600 -1.026 0.000 1.049 79 K CA 0.689 56.360 56.287 -1.028 0.000 0.939 79 K CB -0.487 31.006 32.500 -1.677 0.000 0.717 79 K HN 0.101 nan 8.250 nan 0.000 0.438 80 M N 1.742 120.751 119.600 -0.985 0.000 2.159 80 M HA -0.088 4.383 4.480 -0.015 0.000 0.263 80 M C 0.760 176.934 176.300 -0.210 0.000 1.063 80 M CA 1.580 56.514 55.300 -0.609 0.000 1.110 80 M CB -0.185 31.754 32.600 -1.102 0.000 1.374 80 M HN 0.015 nan 8.290 nan 0.000 0.411 81 N N -0.300 118.296 118.700 -0.173 0.000 2.280 81 N HA 0.113 4.844 4.740 -0.015 0.000 0.192 81 N C -0.031 175.460 175.510 -0.031 0.000 1.109 81 N CA 0.324 53.369 53.050 -0.008 0.000 0.855 81 N CB 0.039 38.548 38.487 0.037 0.000 0.974 81 N HN 0.438 nan 8.380 nan 0.000 0.482 82 N N -0.682 117.959 118.700 -0.098 0.000 2.299 82 N HA 0.233 4.964 4.740 -0.015 0.000 0.246 82 N C 0.572 176.069 175.510 -0.022 0.000 1.254 82 N CA 0.198 53.209 53.050 -0.065 0.000 0.879 82 N CB 1.872 40.299 38.487 -0.100 0.000 1.214 82 N HN 0.251 nan 8.380 nan 0.000 0.510 83 G N -0.545 108.279 108.800 0.039 0.000 3.655 83 G HA2 -0.126 3.825 3.960 -0.015 0.000 0.219 83 G HA3 -0.126 3.825 3.960 -0.015 0.000 0.219 83 G C 0.391 175.515 174.900 0.374 0.000 0.933 83 G CA -0.417 44.780 45.100 0.162 0.000 0.856 83 G HN 0.158 nan 8.290 nan 0.000 0.523 84 W N 2.522 123.880 121.300 0.097 0.000 2.525 84 W HA 0.218 4.870 4.660 -0.014 0.000 0.259 84 W C 1.378 178.029 176.519 0.220 0.000 1.253 84 W CA 0.765 58.210 57.345 0.168 0.000 1.262 84 W CB -0.162 29.316 29.460 0.030 0.000 1.122 84 W HN 0.199 nan 8.180 nan 0.000 0.607 85 D N 0.073 120.675 120.400 0.337 0.000 2.378 85 D HA -0.115 4.516 4.640 -0.015 0.000 0.222 85 D C 1.586 177.983 176.300 0.162 0.000 0.980 85 D CA 0.756 54.895 54.000 0.232 0.000 0.907 85 D CB -0.019 40.873 40.800 0.152 0.000 0.899 85 D HN 0.235 nan 8.370 nan 0.000 0.527 86 E N -0.271 120.024 120.200 0.160 0.000 2.333 86 E HA -0.108 4.233 4.350 -0.015 0.000 0.198 86 E C 1.150 177.615 176.600 -0.226 0.000 1.007 86 E CA 0.480 56.843 56.400 -0.061 0.000 0.845 86 E CB -0.111 29.505 29.700 -0.141 0.000 0.766 86 E HN 0.447 nan 8.360 nan 0.000 0.507 87 F N 0.244 120.235 119.950 0.068 0.000 2.695 87 F HA 0.141 4.659 4.527 -0.016 0.000 0.303 87 F C 0.952 176.810 175.800 0.098 0.000 1.091 87 F CA -0.190 57.843 58.000 0.055 0.000 1.300 87 F CB 0.521 39.525 39.000 0.006 0.000 1.071 87 F HN -0.316 nan 8.300 nan 0.000 0.578 88 S N 1.201 117.045 115.700 0.241 0.000 2.565 88 S HA 0.412 4.873 4.470 -0.015 0.000 0.276 88 S C -0.029 174.684 174.600 0.188 0.000 1.326 88 S CA -0.291 58.048 58.200 0.232 0.000 1.045 88 S CB 0.775 64.102 63.200 0.211 0.000 0.918 88 S HN 0.021 nan 8.310 nan 0.000 0.505 89 I N 4.502 125.236 120.570 0.273 0.000 2.312 89 I HA 0.289 4.451 4.170 -0.015 0.000 0.290 89 I C -2.331 173.896 176.117 0.184 0.000 1.008 89 I CA -2.423 58.997 61.300 0.199 0.000 1.226 89 I CB 1.219 39.350 38.000 0.218 0.000 1.371 89 I HN 0.317 nan 8.210 nan 0.000 0.468 90 P HA 0.075 nan 4.420 nan 0.000 0.268 90 P C -0.967 176.444 177.300 0.184 0.000 1.205 90 P CA -0.216 62.936 63.100 0.086 0.000 0.771 90 P CB 0.437 31.975 31.700 -0.269 0.000 0.858 91 K N 2.512 123.089 120.400 0.294 0.000 2.234 91 K HA 0.128 4.439 4.320 -0.015 0.000 0.282 91 K C 1.114 177.836 176.600 0.203 0.000 1.039 91 K CA -0.273 56.144 56.287 0.217 0.000 0.928 91 K CB 0.897 33.505 32.500 0.181 0.000 1.039 91 K HN 0.435 nan 8.250 nan 0.000 0.470 92 E N 1.171 121.458 120.200 0.146 0.000 2.118 92 E HA -0.204 4.138 4.350 -0.015 0.000 0.195 92 E C 1.747 178.375 176.600 0.047 0.000 0.992 92 E CA 1.005 57.475 56.400 0.117 0.000 0.804 92 E CB 0.060 29.843 29.700 0.138 0.000 0.741 92 E HN 0.428 nan 8.360 nan 0.000 0.458 93 V N 1.114 121.010 119.914 -0.030 0.000 2.392 93 V HA -0.287 3.825 4.120 -0.015 0.000 0.249 93 V C 2.118 178.184 176.094 -0.046 0.000 1.059 93 V CA 2.178 64.442 62.300 -0.059 0.000 1.051 93 V CB -0.333 31.438 31.823 -0.086 0.000 0.658 93 V HN 0.333 nan 8.190 nan 0.000 0.455 94 A N -0.087 122.713 122.820 -0.034 0.000 1.930 94 A HA -0.160 4.151 4.320 -0.015 0.000 0.217 94 A C 2.265 179.732 177.584 -0.194 0.000 1.175 94 A CA 1.570 53.482 52.037 -0.207 0.000 0.627 94 A CB -0.551 18.239 19.000 -0.350 0.000 0.815 94 A HN 0.598 nan 8.150 nan 0.000 0.443 95 R N -0.454 120.119 120.500 0.122 0.000 2.083 95 R HA -0.206 4.126 4.340 -0.015 0.000 0.237 95 R C 2.437 178.789 176.300 0.087 0.000 1.137 95 R CA 1.944 58.179 56.100 0.225 0.000 0.951 95 R CB -0.406 30.044 30.300 0.250 0.000 0.851 95 R HN 0.690 nan 8.270 nan 0.000 0.434 96 Q N 0.476 120.301 119.800 0.041 0.000 2.046 96 Q HA -0.089 4.242 4.340 -0.015 0.000 0.200 96 Q C 2.286 178.282 176.000 -0.006 0.000 0.975 96 Q CA 1.206 57.019 55.803 0.017 0.000 0.836 96 Q CB -0.109 28.629 28.738 0.001 0.000 0.896 96 Q HN 0.304 nan 8.270 nan 0.000 0.428 97 L N 0.151 121.354 121.223 -0.033 0.000 2.017 97 L HA -0.205 4.126 4.340 -0.015 0.000 0.208 97 L C 2.296 179.247 176.870 0.133 0.000 1.073 97 L CA 1.092 55.938 54.840 0.009 0.000 0.745 97 L CB -0.359 41.658 42.059 -0.069 0.000 0.894 97 L HN 0.257 nan 8.230 nan 0.000 0.432 98 I N -0.394 120.168 120.570 -0.014 0.000 2.252 98 I HA -0.283 3.879 4.170 -0.015 0.000 0.245 98 I C 2.095 178.255 176.117 0.073 0.000 1.102 98 I CA 1.120 62.404 61.300 -0.026 0.000 1.385 98 I CB -0.389 37.434 38.000 -0.295 0.000 1.064 98 I HN 0.245 nan 8.210 nan 0.000 0.414 99 D N 0.561 120.998 120.400 0.062 0.000 2.104 99 D HA -0.235 4.396 4.640 -0.015 0.000 0.194 99 D C 2.088 178.415 176.300 0.045 0.000 0.994 99 D CA 1.272 55.315 54.000 0.071 0.000 0.830 99 D CB -0.288 40.554 40.800 0.069 0.000 0.959 99 D HN 0.194 nan 8.370 nan 0.000 0.452 100 M N 0.161 119.765 119.600 0.007 0.000 2.117 100 M HA -0.173 4.298 4.480 -0.015 0.000 0.262 100 M C 1.806 178.053 176.300 -0.090 0.000 1.065 100 M CA 1.673 56.932 55.300 -0.068 0.000 1.114 100 M CB -0.463 32.051 32.600 -0.145 0.000 1.361 100 M HN 0.140 nan 8.290 nan 0.000 0.408 101 H N -0.667 118.446 119.070 0.071 0.000 2.363 101 H HA -0.027 4.520 4.556 -0.015 0.000 0.301 101 H C 2.330 177.697 175.328 0.064 0.000 1.074 101 H CA 1.645 57.744 56.048 0.086 0.000 1.354 101 H CB -0.447 29.399 29.762 0.141 0.000 1.397 101 H HN 0.262 nan 8.280 nan 0.000 0.516 102 V N 1.182 121.193 119.914 0.162 0.000 2.332 102 V HA -0.257 3.855 4.120 -0.015 0.000 0.248 102 V C 2.701 178.840 176.094 0.074 0.000 1.055 102 V CA 1.856 64.217 62.300 0.102 0.000 1.038 102 V CB -0.492 31.384 31.823 0.088 0.000 0.651 102 V HN 0.312 nan 8.190 nan 0.000 0.450 103 R N -0.015 120.519 120.500 0.057 0.000 2.105 103 R HA -0.150 4.181 4.340 -0.015 0.000 0.239 103 R C 2.419 178.741 176.300 0.037 0.000 1.135 103 R CA 1.497 57.619 56.100 0.036 0.000 0.967 103 R CB -0.156 30.156 30.300 0.019 0.000 0.861 103 R HN 0.431 nan 8.270 nan 0.000 0.442 104 R N -1.025 119.502 120.500 0.046 0.000 2.280 104 R HA 0.002 4.333 4.340 -0.015 0.000 0.207 104 R C 1.044 177.384 176.300 0.067 0.000 1.043 104 R CA 0.721 56.853 56.100 0.054 0.000 1.006 104 R CB 0.172 30.514 30.300 0.071 0.000 0.885 104 R HN 0.545 nan 8.270 nan 0.000 0.467 105 G N 1.502 110.344 108.800 0.071 0.000 2.136 105 G HA2 -0.220 3.731 3.960 -0.015 0.000 0.242 105 G HA3 -0.220 3.731 3.960 -0.015 0.000 0.242 105 G C -0.473 174.472 174.900 0.076 0.000 0.989 105 G CA 0.072 45.210 45.100 0.063 0.000 0.682 105 G HN 0.266 nan 8.290 nan 0.000 0.522 106 D N 0.679 121.145 120.400 0.110 0.000 2.362 106 D HA 0.537 5.168 4.640 -0.015 0.000 0.242 106 D C 0.867 177.210 176.300 0.072 0.000 1.132 106 D CA 0.851 54.922 54.000 0.118 0.000 0.907 106 D CB 1.134 42.053 40.800 0.198 0.000 1.195 106 D HN 0.689 nan 8.370 nan 0.000 0.429 107 A N 2.277 125.132 122.820 0.058 0.000 2.366 107 A HA 0.362 4.673 4.320 -0.015 0.000 0.272 107 A C -0.152 177.384 177.584 -0.079 0.000 1.135 107 A CA -0.487 51.531 52.037 -0.033 0.000 0.804 107 A CB 0.198 19.217 19.000 0.032 0.000 1.064 107 A HN 0.390 nan 8.150 nan 0.000 0.499 108 I N 2.967 123.399 120.570 -0.231 0.000 2.312 108 I HA 0.346 4.507 4.170 -0.015 0.000 0.290 108 I C -0.803 175.025 176.117 -0.482 0.000 1.008 108 I CA -0.210 60.950 61.300 -0.233 0.000 1.226 108 I CB 0.032 37.914 38.000 -0.196 0.000 1.371 108 I HN 0.450 nan 8.210 nan 0.000 0.468 109 F N 5.892 125.718 119.950 -0.206 0.000 2.480 109 F HA 0.555 5.073 4.527 -0.015 0.000 0.329 109 F C -0.225 175.357 175.800 -0.362 0.000 1.091 109 F CA -0.592 57.304 58.000 -0.174 0.000 0.972 109 F CB 1.691 40.665 39.000 -0.044 0.000 1.150 109 F HN 0.145 nan 8.300 nan 0.000 0.467 110 F N 1.997 122.101 119.950 0.257 0.000 2.467 110 F HA 0.639 5.156 4.527 -0.016 0.000 0.336 110 F C -0.602 175.258 175.800 0.101 0.000 1.123 110 F CA -1.111 56.996 58.000 0.178 0.000 0.964 110 F CB 1.695 40.720 39.000 0.041 0.000 1.136 110 F HN -0.025 nan 8.300 nan 0.000 0.447 111 V N 2.492 122.601 119.914 0.325 0.000 2.409 111 V HA 0.511 4.622 4.120 -0.015 0.000 0.290 111 V C -0.233 175.955 176.094 0.155 0.000 1.017 111 V CA -0.497 61.891 62.300 0.147 0.000 0.841 111 V CB 1.629 33.534 31.823 0.137 0.000 1.003 111 V HN 0.817 nan 8.190 nan 0.000 0.426 112 T N 2.761 117.284 114.554 -0.052 0.000 2.908 112 T HA 0.598 4.939 4.350 -0.015 0.000 0.290 112 T C 1.028 175.712 174.700 -0.026 0.000 1.034 112 T CA 0.347 62.425 62.100 -0.035 0.000 1.010 112 T CB 1.829 70.594 68.868 -0.171 0.000 1.068 112 T HN 0.776 nan 8.240 nan 0.000 0.481 113 G N 2.301 111.132 108.800 0.052 0.000 3.042 113 G HA2 0.132 4.083 3.960 -0.015 0.000 0.212 113 G HA3 0.132 4.083 3.960 -0.015 0.000 0.212 113 G C 0.601 175.497 174.900 -0.005 0.000 1.166 113 G CA -0.274 44.855 45.100 0.049 0.000 0.767 113 G HN 0.659 nan 8.290 nan 0.000 0.546 114 R N 1.054 121.552 120.500 -0.004 0.000 2.638 114 R HA 0.138 4.470 4.340 -0.015 0.000 0.268 114 R C 0.138 176.163 176.300 -0.458 0.000 1.006 114 R CA 0.031 55.996 56.100 -0.224 0.000 1.088 114 R CB 0.396 30.758 30.300 0.103 0.000 0.950 114 R HN 0.112 nan 8.270 nan 0.000 0.419 115 S N 4.410 119.289 115.700 -1.367 0.000 2.549 115 S HA 0.108 4.570 4.470 -0.015 0.000 0.283 115 S C -1.815 172.407 174.600 -0.630 0.000 1.320 115 S CA -0.926 56.684 58.200 -0.984 0.000 1.058 115 S CB 0.615 62.988 63.200 -1.379 0.000 0.882 115 S HN 0.462 nan 8.310 nan 0.000 0.498 116 P HA 0.244 nan 4.420 nan 0.000 0.274 116 P C -0.446 176.566 177.300 -0.479 0.000 1.237 116 P CA -0.354 62.353 63.100 -0.655 0.000 0.793 116 P CB 0.655 32.074 31.700 -0.469 0.000 0.977 117 T N -2.292 111.955 114.554 -0.513 0.000 2.864 117 T HA 0.362 4.703 4.350 -0.015 0.000 0.289 117 T C 1.157 175.706 174.700 -0.253 0.000 1.082 117 T CA -0.924 60.998 62.100 -0.297 0.000 1.009 117 T CB 1.506 70.237 68.868 -0.229 0.000 1.234 117 T HN 0.220 nan 8.240 nan 0.000 0.526 118 K N 0.594 120.893 120.400 -0.168 0.000 2.057 118 K HA 0.023 4.334 4.320 -0.015 0.000 0.207 118 K C 1.070 177.595 176.600 -0.125 0.000 1.049 118 K CA 1.563 57.772 56.287 -0.129 0.000 0.931 118 K CB -0.388 32.056 32.500 -0.094 0.000 0.714 118 K HN 0.866 nan 8.250 nan 0.000 0.440 119 T N -0.217 114.261 114.554 -0.127 0.000 2.901 119 T HA 0.469 4.810 4.350 -0.015 0.000 0.293 119 T C -1.302 173.331 174.700 -0.111 0.000 1.084 119 T CA -1.150 60.890 62.100 -0.100 0.000 1.008 119 T CB 2.426 71.254 68.868 -0.067 0.000 1.170 119 T HN 0.147 nan 8.240 nan 0.000 0.509 120 E N -0.867 119.296 120.200 -0.062 0.000 2.343 120 E HA 0.542 4.883 4.350 -0.015 0.000 0.278 120 E C 0.005 176.620 176.600 0.026 0.000 0.910 120 E CA -0.918 55.477 56.400 -0.009 0.000 0.757 120 E CB 1.403 31.135 29.700 0.054 0.000 1.218 120 E HN 0.696 nan 8.360 nan 0.000 0.435 121 T N -1.197 113.375 114.554 0.030 0.000 3.085 121 T HA 0.158 4.499 4.350 -0.015 0.000 0.264 121 T C 1.147 175.864 174.700 0.029 0.000 1.019 121 T CA 0.281 62.395 62.100 0.024 0.000 0.910 121 T CB -0.134 68.743 68.868 0.014 0.000 1.059 121 T HN 0.225 nan 8.240 nan 0.000 0.542 122 V N 1.931 121.878 119.914 0.055 0.000 2.343 122 V HA -0.172 3.939 4.120 -0.015 0.000 0.247 122 V C 2.902 178.971 176.094 -0.043 0.000 1.051 122 V CA 2.148 64.463 62.300 0.025 0.000 1.036 122 V CB -1.085 30.779 31.823 0.067 0.000 0.654 122 V HN 0.533 nan 8.190 nan 0.000 0.451 123 S N -0.302 115.392 115.700 -0.011 0.000 2.365 123 S HA -0.325 4.137 4.470 -0.015 0.000 0.225 123 S C 2.023 176.600 174.600 -0.039 0.000 1.039 123 S CA 2.228 60.408 58.200 -0.034 0.000 1.033 123 S CB -0.369 62.850 63.200 0.032 0.000 0.887 123 S HN 0.639 nan 8.310 nan 0.000 0.447 124 K N 0.609 120.999 120.400 -0.017 0.000 2.057 124 K HA -0.096 4.215 4.320 -0.015 0.000 0.206 124 K C 2.134 178.708 176.600 -0.044 0.000 1.050 124 K CA 1.588 57.864 56.287 -0.019 0.000 0.935 124 K CB -0.374 32.122 32.500 -0.008 0.000 0.715 124 K HN 0.259 nan 8.250 nan 0.000 0.439 125 T N 1.902 116.425 114.554 -0.051 0.000 2.720 125 T HA -0.152 4.190 4.350 -0.015 0.000 0.268 125 T C 1.752 176.382 174.700 -0.116 0.000 1.037 125 T CA 1.522 63.577 62.100 -0.075 0.000 1.144 125 T CB -0.138 68.701 68.868 -0.047 0.000 0.864 125 T HN 0.165 nan 8.240 nan 0.000 0.444 126 L N 0.508 121.656 121.223 -0.124 0.000 2.027 126 L HA -0.025 4.307 4.340 -0.015 0.000 0.206 126 L C 3.068 179.946 176.870 0.014 0.000 1.074 126 L CA 1.176 55.955 54.840 -0.102 0.000 0.745 126 L CB -0.680 41.079 42.059 -0.500 0.000 0.898 126 L HN 0.228 nan 8.230 nan 0.000 0.433 127 A N -0.065 122.748 122.820 -0.012 0.000 1.902 127 A HA -0.225 4.086 4.320 -0.015 0.000 0.217 127 A C 1.910 179.480 177.584 -0.023 0.000 1.181 127 A CA 2.012 54.068 52.037 0.031 0.000 0.623 127 A CB -0.499 18.520 19.000 0.031 0.000 0.818 127 A HN 0.350 nan 8.150 nan 0.000 0.443 128 D N -0.101 120.256 120.400 -0.072 0.000 2.084 128 D HA -0.108 4.523 4.640 -0.015 0.000 0.196 128 D C 1.696 177.830 176.300 -0.276 0.000 0.985 128 D CA 1.579 55.516 54.000 -0.106 0.000 0.826 128 D CB -0.567 40.184 40.800 -0.083 0.000 0.978 128 D HN 0.536 nan 8.370 nan 0.000 0.456 129 N N -0.688 117.781 118.700 -0.386 0.000 2.270 129 N HA -0.055 4.676 4.740 -0.015 0.000 0.181 129 N C 0.920 175.809 175.510 -1.035 0.000 1.016 129 N CA 0.602 53.247 53.050 -0.675 0.000 0.870 129 N CB -0.044 38.012 38.487 -0.718 0.000 0.979 129 N HN 0.088 nan 8.380 nan 0.000 0.431 130 F N -0.514 119.163 119.950 -0.454 0.000 2.695 130 F HA 0.240 4.758 4.527 -0.016 0.000 0.303 130 F C -0.039 175.599 175.800 -0.270 0.000 1.091 130 F CA -0.279 57.509 58.000 -0.353 0.000 1.300 130 F CB -0.692 38.217 39.000 -0.152 0.000 1.071 130 F HN 0.029 nan 8.300 nan 0.000 0.578 131 H N -0.782 118.345 119.070 0.095 0.000 2.713 131 H HA -0.177 4.370 4.556 -0.015 0.000 0.311 131 H C -0.128 175.249 175.328 0.082 0.000 1.175 131 H CA 0.111 56.197 56.048 0.063 0.000 1.143 131 H CB -2.307 27.482 29.762 0.045 0.000 1.434 131 H HN 0.214 nan 8.280 nan 0.000 0.418 132 I N 1.705 122.360 120.570 0.141 0.000 2.379 132 I HA 0.191 4.352 4.170 -0.015 0.000 0.290 132 I C -1.657 174.512 176.117 0.087 0.000 1.063 132 I CA -1.871 59.500 61.300 0.119 0.000 1.351 132 I CB 0.620 38.696 38.000 0.127 0.000 1.410 132 I HN -0.030 nan 8.210 nan 0.000 0.505 133 P HA 0.045 nan 4.420 nan 0.000 0.269 133 P C 0.630 177.951 177.300 0.035 0.000 1.209 133 P CA -0.138 62.994 63.100 0.052 0.000 0.776 133 P CB 0.878 32.605 31.700 0.046 0.000 0.876 134 A N 2.569 125.406 122.820 0.028 0.000 1.927 134 A HA -0.252 4.059 4.320 -0.015 0.000 0.220 134 A C 2.003 179.591 177.584 0.006 0.000 1.185 134 A CA 2.771 54.818 52.037 0.018 0.000 0.639 134 A CB -2.083 16.928 19.000 0.018 0.000 0.820 134 A HN 0.672 nan 8.150 nan 0.000 0.451 135 T N -2.461 112.099 114.554 0.010 0.000 2.915 135 T HA -0.076 4.265 4.350 -0.015 0.000 0.269 135 T C 1.398 176.090 174.700 -0.012 0.000 1.071 135 T CA 1.345 63.447 62.100 0.004 0.000 1.132 135 T CB -0.431 68.445 68.868 0.014 0.000 0.878 135 T HN 0.571 nan 8.240 nan 0.000 0.479 136 N N 0.126 118.819 118.700 -0.012 0.000 2.356 136 N HA 0.209 4.940 4.740 -0.015 0.000 0.178 136 N C 0.352 175.807 175.510 -0.092 0.000 1.075 136 N CA 0.004 53.033 53.050 -0.036 0.000 0.889 136 N CB 0.037 38.526 38.487 0.003 0.000 0.999 136 N HN 0.370 nan 8.380 nan 0.000 0.464 137 M N 1.677 121.243 119.600 -0.056 0.000 2.235 137 M HA 0.187 4.658 4.480 -0.015 0.000 0.351 137 M C -0.861 175.365 176.300 -0.122 0.000 1.178 137 M CA 0.024 55.294 55.300 -0.050 0.000 1.143 137 M CB 0.490 33.102 32.600 0.020 0.000 1.530 137 M HN -0.065 nan 8.290 nan 0.000 0.461 138 N N 4.168 122.780 118.700 -0.147 0.000 2.235 138 N HA 0.509 5.240 4.740 -0.015 0.000 0.293 138 N C -2.835 172.680 175.510 0.009 0.000 1.083 138 N CA -1.209 51.739 53.050 -0.168 0.000 0.801 138 N CB 1.802 39.949 38.487 -0.566 0.000 1.559 138 N HN 0.400 nan 8.380 nan 0.000 0.472 139 P HA 0.037 nan 4.420 nan 0.000 0.268 139 P C -0.041 177.321 177.300 0.102 0.000 1.205 139 P CA -0.205 62.941 63.100 0.078 0.000 0.771 139 P CB 0.628 32.369 31.700 0.069 0.000 0.858 140 V N 4.400 124.374 119.914 0.098 0.000 2.720 140 V HA -0.088 4.023 4.120 -0.015 0.000 0.307 140 V C 0.870 176.915 176.094 -0.082 0.000 1.071 140 V CA 0.735 63.038 62.300 0.005 0.000 1.199 140 V CB -0.426 31.303 31.823 -0.158 0.000 0.900 140 V HN 0.354 nan 8.190 nan 0.000 0.494 141 I N 5.562 126.008 120.570 -0.207 0.000 2.315 141 I HA 0.338 4.499 4.170 -0.015 0.000 0.291 141 I C -0.466 175.398 176.117 -0.422 0.000 1.006 141 I CA -0.023 61.052 61.300 -0.376 0.000 1.265 141 I CB 0.854 38.474 38.000 -0.634 0.000 1.387 141 I HN 0.430 nan 8.210 nan 0.000 0.475 142 F N 5.762 125.573 119.950 -0.232 0.000 2.350 142 F HA 0.548 5.067 4.527 -0.014 0.000 0.365 142 F C 0.669 176.430 175.800 -0.065 0.000 1.122 142 F CA -0.456 57.469 58.000 -0.124 0.000 1.139 142 F CB 0.971 39.903 39.000 -0.114 0.000 1.220 142 F HN 0.437 nan 8.300 nan 0.000 0.499 143 A N 2.610 125.482 122.820 0.088 0.000 2.306 143 A HA 0.967 5.279 4.320 -0.015 0.000 0.330 143 A C 0.196 177.869 177.584 0.147 0.000 1.146 143 A CA 0.059 52.221 52.037 0.209 0.000 0.827 143 A CB 1.137 20.275 19.000 0.230 0.000 1.178 143 A HN 0.936 nan 8.150 nan 0.000 0.490 144 G N -0.001 108.887 108.800 0.147 0.000 2.335 144 G HA2 0.412 4.363 3.960 -0.015 0.000 0.291 144 G HA3 0.412 4.363 3.960 -0.015 0.000 0.291 144 G C -0.920 174.012 174.900 0.053 0.000 1.261 144 G CA 0.327 45.472 45.100 0.076 0.000 0.871 144 G HN 0.892 nan 8.290 nan 0.000 0.491 145 D N -0.331 120.086 120.400 0.029 0.000 2.440 145 D HA 0.186 4.817 4.640 -0.015 0.000 0.216 145 D C 0.473 176.778 176.300 0.008 0.000 1.150 145 D CA -0.059 53.950 54.000 0.014 0.000 0.832 145 D CB 0.255 41.062 40.800 0.011 0.000 0.992 145 D HN 0.383 nan 8.370 nan 0.000 0.502 146 K N 1.036 121.441 120.400 0.010 0.000 2.168 146 K HA 0.325 4.636 4.320 -0.015 0.000 0.258 146 K C -2.425 174.176 176.600 0.002 0.000 1.010 146 K CA -1.640 54.647 56.287 0.001 0.000 0.929 146 K CB 0.292 32.786 32.500 -0.010 0.000 0.998 146 K HN -0.039 nan 8.250 nan 0.000 0.479 147 P HA -0.081 nan 4.420 nan 0.000 0.262 147 P C 0.487 177.788 177.300 0.001 0.000 1.182 147 P CA 0.963 64.060 63.100 -0.005 0.000 0.761 147 P CB 0.437 32.132 31.700 -0.007 0.000 0.795 148 G N 1.483 110.283 108.800 0.000 0.000 2.205 148 G HA2 -0.253 3.699 3.960 -0.015 0.000 0.261 148 G HA3 -0.253 3.699 3.960 -0.015 0.000 0.261 148 G C 0.185 175.108 174.900 0.038 0.000 0.980 148 G CA -0.228 44.879 45.100 0.011 0.000 0.632 148 G HN 0.579 nan 8.290 nan 0.000 0.533 149 Q N 0.242 120.069 119.800 0.046 0.000 2.260 149 Q HA 0.487 4.819 4.340 -0.015 0.000 0.238 149 Q C -0.265 175.763 176.000 0.046 0.000 0.948 149 Q CA -0.514 55.351 55.803 0.103 0.000 0.895 149 Q CB 0.649 29.449 28.738 0.103 0.000 1.218 149 Q HN 0.320 nan 8.270 nan 0.000 0.470 150 N N 0.613 119.361 118.700 0.081 0.000 2.384 150 N HA 0.263 4.994 4.740 -0.015 0.000 0.301 150 N C -0.562 174.955 175.510 0.012 0.000 1.133 150 N CA -0.251 52.707 53.050 -0.153 0.000 0.853 150 N CB 1.672 39.724 38.487 -0.725 0.000 1.241 150 N HN 0.584 nan 8.380 nan 0.000 0.502 151 T N -1.618 112.899 114.554 -0.061 0.000 2.813 151 T HA 0.166 4.508 4.350 -0.015 0.000 0.297 151 T C 1.352 176.096 174.700 0.074 0.000 1.036 151 T CA -0.244 61.863 62.100 0.012 0.000 1.044 151 T CB 1.122 69.963 68.868 -0.044 0.000 0.993 151 T HN 0.319 nan 8.240 nan 0.000 0.535 152 K N 0.626 121.062 120.400 0.060 0.000 2.044 152 K HA -0.144 4.168 4.320 -0.015 0.000 0.210 152 K C 2.767 179.300 176.600 -0.112 0.000 1.049 152 K CA 1.732 58.013 56.287 -0.010 0.000 0.927 152 K CB -0.594 31.844 32.500 -0.103 0.000 0.713 152 K HN 0.568 nan 8.250 nan 0.000 0.443 153 S N 1.333 116.952 115.700 -0.134 0.000 2.365 153 S HA -0.218 4.244 4.470 -0.015 0.000 0.225 153 S C 1.983 176.485 174.600 -0.163 0.000 1.039 153 S CA 1.441 59.543 58.200 -0.163 0.000 1.033 153 S CB -0.203 62.916 63.200 -0.135 0.000 0.887 153 S HN 0.343 nan 8.310 nan 0.000 0.447 154 Q N -0.790 118.902 119.800 -0.180 0.000 2.084 154 Q HA -0.139 4.193 4.340 -0.015 0.000 0.202 154 Q C 1.990 177.807 176.000 -0.304 0.000 0.978 154 Q CA 1.534 57.173 55.803 -0.274 0.000 0.844 154 Q CB -0.223 28.292 28.738 -0.372 0.000 0.898 154 Q HN 0.656 nan 8.270 nan 0.000 0.426 155 W N 0.707 121.909 121.300 -0.164 0.000 2.388 155 W HA -0.101 4.550 4.660 -0.015 0.000 0.294 155 W C 1.897 178.260 176.519 -0.260 0.000 1.212 155 W CA 0.401 57.634 57.345 -0.187 0.000 1.271 155 W CB -0.080 29.283 29.460 -0.161 0.000 1.126 155 W HN 0.100 nan 8.180 nan 0.000 0.535 156 L N -0.158 121.020 121.223 -0.075 0.000 2.046 156 L HA -0.268 4.063 4.340 -0.015 0.000 0.208 156 L C 2.518 179.291 176.870 -0.162 0.000 1.077 156 L CA 1.385 56.109 54.840 -0.194 0.000 0.747 156 L CB -1.079 40.806 42.059 -0.290 0.000 0.896 156 L HN 0.036 nan 8.230 nan 0.000 0.432 157 Q N 0.667 120.377 119.800 -0.150 0.000 2.020 157 Q HA -0.263 4.068 4.340 -0.015 0.000 0.202 157 Q C 1.763 177.687 176.000 -0.127 0.000 0.982 157 Q CA 2.281 58.002 55.803 -0.137 0.000 0.838 157 Q CB -0.237 28.415 28.738 -0.145 0.000 0.899 157 Q HN 0.424 nan 8.270 nan 0.000 0.423 158 D N -0.849 119.471 120.400 -0.134 0.000 2.123 158 D HA -0.157 4.474 4.640 -0.015 0.000 0.196 158 D C 0.958 177.212 176.300 -0.076 0.000 0.992 158 D CA 1.194 55.131 54.000 -0.105 0.000 0.833 158 D CB 0.140 40.861 40.800 -0.131 0.000 0.954 158 D HN 0.046 nan 8.370 nan 0.000 0.455 159 K N 0.242 120.560 120.400 -0.137 0.000 2.404 159 K HA 0.105 4.416 4.320 -0.015 0.000 0.194 159 K C -0.059 176.400 176.600 -0.235 0.000 1.023 159 K CA 0.064 56.171 56.287 -0.300 0.000 1.094 159 K CB -0.382 31.627 32.500 -0.817 0.000 0.841 159 K HN 0.297 nan 8.250 nan 0.000 0.523 160 N N 0.968 119.579 118.700 -0.148 0.000 2.721 160 N HA -0.196 4.535 4.740 -0.015 0.000 0.249 160 N C -0.751 174.700 175.510 -0.098 0.000 1.072 160 N CA 0.147 53.139 53.050 -0.097 0.000 0.710 160 N CB -1.467 36.991 38.487 -0.048 0.000 0.993 160 N HN 0.255 nan 8.380 nan 0.000 0.547 161 I N 0.709 121.189 120.570 -0.149 0.000 2.517 161 I HA -0.019 4.142 4.170 -0.015 0.000 0.285 161 I C 1.632 177.694 176.117 -0.092 0.000 1.106 161 I CA -0.014 61.216 61.300 -0.116 0.000 1.402 161 I CB 0.647 38.559 38.000 -0.146 0.000 1.399 161 I HN 0.179 nan 8.210 nan 0.000 0.535 162 R N 6.144 126.601 120.500 -0.071 0.000 2.206 162 R HA 0.385 4.717 4.340 -0.015 0.000 0.198 162 R C 0.070 176.308 176.300 -0.103 0.000 0.986 162 R CA 0.582 56.640 56.100 -0.070 0.000 1.029 162 R CB 0.106 30.383 30.300 -0.038 0.000 0.966 162 R HN 0.504 nan 8.270 nan 0.000 0.487 163 I N 0.261 120.739 120.570 -0.155 0.000 2.569 163 I HA 0.293 4.454 4.170 -0.015 0.000 0.290 163 I C -1.358 174.554 176.117 -0.342 0.000 1.088 163 I CA -1.009 60.117 61.300 -0.291 0.000 1.047 163 I CB 2.521 40.290 38.000 -0.386 0.000 1.237 163 I HN -0.229 nan 8.210 nan 0.000 0.421 164 F N 6.519 126.139 119.950 -0.550 0.000 2.507 164 F HA 0.558 5.077 4.527 -0.013 0.000 0.328 164 F C -1.334 174.145 175.800 -0.535 0.000 1.136 164 F CA -0.702 57.013 58.000 -0.474 0.000 0.930 164 F CB 1.125 39.976 39.000 -0.248 0.000 1.166 164 F HN 0.199 nan 8.300 nan 0.000 0.436 165 Y N 3.589 123.352 120.300 -0.895 0.000 2.330 165 Y HA 0.710 5.250 4.550 -0.016 0.000 0.336 165 Y C 0.622 176.138 175.900 -0.641 0.000 1.036 165 Y CA -0.647 57.084 58.100 -0.616 0.000 1.125 165 Y CB 1.829 39.953 38.460 -0.561 0.000 1.194 165 Y HN 0.771 nan 8.280 nan 0.000 0.469 166 G N 1.168 109.883 108.800 -0.142 0.000 2.632 166 G HA2 0.229 4.180 3.960 -0.015 0.000 0.292 166 G HA3 0.229 4.180 3.960 -0.015 0.000 0.292 166 G C -0.716 174.219 174.900 0.058 0.000 1.465 166 G CA -0.760 44.302 45.100 -0.062 0.000 0.824 166 G HN 0.547 nan 8.290 nan 0.000 0.509 167 D N -0.834 119.623 120.400 0.095 0.000 2.327 167 D HA 0.078 4.710 4.640 -0.015 0.000 0.205 167 D C 0.804 177.161 176.300 0.096 0.000 0.989 167 D CA 0.295 54.356 54.000 0.100 0.000 0.873 167 D CB 0.415 41.284 40.800 0.115 0.000 0.955 167 D HN 0.183 nan 8.370 nan 0.000 0.515 168 S N 0.711 116.486 115.700 0.125 0.000 2.654 168 S HA 0.147 4.609 4.470 -0.015 0.000 0.283 168 S C 0.373 175.072 174.600 0.165 0.000 1.180 168 S CA -0.655 57.621 58.200 0.126 0.000 1.021 168 S CB 2.055 65.355 63.200 0.166 0.000 1.018 168 S HN -0.073 nan 8.310 nan 0.000 0.532 169 D N 2.321 122.834 120.400 0.188 0.000 2.133 169 D HA -0.169 4.462 4.640 -0.015 0.000 0.195 169 D C 1.915 178.330 176.300 0.192 0.000 0.997 169 D CA 1.319 55.515 54.000 0.327 0.000 0.840 169 D CB -0.360 40.671 40.800 0.385 0.000 0.947 169 D HN 0.716 nan 8.370 nan 0.000 0.452 170 N N 0.650 119.436 118.700 0.145 0.000 2.364 170 N HA -0.170 4.561 4.740 -0.015 0.000 0.183 170 N C 0.751 176.324 175.510 0.104 0.000 1.022 170 N CA 0.956 54.060 53.050 0.090 0.000 0.883 170 N CB -0.111 38.438 38.487 0.103 0.000 0.965 170 N HN 0.142 nan 8.380 nan 0.000 0.438 171 D N 1.255 121.767 120.400 0.186 0.000 2.123 171 D HA -0.031 4.601 4.640 -0.015 0.000 0.200 171 D C 2.137 178.582 176.300 0.242 0.000 0.976 171 D CA 0.545 54.737 54.000 0.321 0.000 0.831 171 D CB 0.057 41.053 40.800 0.328 0.000 0.974 171 D HN 0.273 nan 8.370 nan 0.000 0.469 172 I N 1.513 122.161 120.570 0.130 0.000 2.233 172 I HA -0.173 3.988 4.170 -0.015 0.000 0.243 172 I C 2.679 178.735 176.117 -0.101 0.000 1.093 172 I CA 1.257 62.583 61.300 0.045 0.000 1.380 172 I CB -1.698 36.365 38.000 0.105 0.000 1.067 172 I HN 0.070 nan 8.210 nan 0.000 0.413 173 T N -0.289 114.141 114.554 -0.206 0.000 2.867 173 T HA -0.016 4.325 4.350 -0.015 0.000 0.268 173 T C 2.063 176.663 174.700 -0.168 0.000 1.057 173 T CA 1.086 63.015 62.100 -0.285 0.000 1.136 173 T CB -0.472 68.184 68.868 -0.352 0.000 0.874 173 T HN 0.258 nan 8.240 nan 0.000 0.466 174 A N 2.034 124.784 122.820 -0.117 0.000 1.877 174 A HA 0.296 4.607 4.320 -0.015 0.000 0.216 174 A C 2.863 180.342 177.584 -0.174 0.000 1.186 174 A CA 1.973 53.922 52.037 -0.148 0.000 0.620 174 A CB -1.477 17.413 19.000 -0.183 0.000 0.822 174 A HN 0.764 nan 8.150 nan 0.000 0.443 175 A N -0.264 122.474 122.820 -0.137 0.000 1.877 175 A HA -0.181 4.130 4.320 -0.015 0.000 0.216 175 A C 2.276 179.792 177.584 -0.113 0.000 1.186 175 A CA 1.601 53.567 52.037 -0.118 0.000 0.620 175 A CB -0.483 18.504 19.000 -0.023 0.000 0.822 175 A HN 0.542 nan 8.150 nan 0.000 0.443 176 R N -0.596 119.836 120.500 -0.114 0.000 2.092 176 R HA -0.092 4.239 4.340 -0.015 0.000 0.231 176 R C 1.430 177.664 176.300 -0.110 0.000 1.119 176 R CA 1.221 57.255 56.100 -0.110 0.000 0.970 176 R CB -0.407 29.812 30.300 -0.135 0.000 0.864 176 R HN 0.441 nan 8.270 nan 0.000 0.440 177 D N 0.202 120.528 120.400 -0.123 0.000 2.221 177 D HA -0.121 4.510 4.640 -0.015 0.000 0.204 177 D C 1.566 177.805 176.300 -0.101 0.000 0.982 177 D CA 1.268 55.202 54.000 -0.110 0.000 0.857 177 D CB 0.167 40.898 40.800 -0.114 0.000 0.934 177 D HN 0.239 nan 8.370 nan 0.000 0.475 178 V N -4.533 115.315 119.914 -0.109 0.000 3.319 178 V HA 0.559 4.670 4.120 -0.015 0.000 0.317 178 V C 1.286 177.326 176.094 -0.090 0.000 1.411 178 V CA 0.323 62.561 62.300 -0.104 0.000 1.112 178 V CB 0.202 31.951 31.823 -0.124 0.000 1.031 178 V HN 0.148 nan 8.190 nan 0.000 0.448 179 G N 0.217 108.968 108.800 -0.083 0.000 2.143 179 G HA2 -0.082 3.870 3.960 -0.015 0.000 0.248 179 G HA3 -0.082 3.870 3.960 -0.015 0.000 0.248 179 G C 0.394 175.252 174.900 -0.069 0.000 0.991 179 G CA 0.387 45.446 45.100 -0.069 0.000 0.689 179 G HN 1.633 nan 8.290 nan 0.000 0.522 180 A N -0.466 122.304 122.820 -0.083 0.000 2.287 180 A HA 0.774 5.085 4.320 -0.015 0.000 0.273 180 A C 0.771 178.307 177.584 -0.080 0.000 1.091 180 A CA 0.168 52.154 52.037 -0.085 0.000 0.817 180 A CB 0.420 19.360 19.000 -0.100 0.000 1.069 180 A HN 0.742 nan 8.150 nan 0.000 0.492 181 R N 0.973 121.417 120.500 -0.092 0.000 2.220 181 R HA 0.377 4.708 4.340 -0.015 0.000 0.340 181 R C 0.208 176.424 176.300 -0.139 0.000 1.076 181 R CA 0.209 56.247 56.100 -0.103 0.000 0.920 181 R CB 0.093 30.328 30.300 -0.109 0.000 1.062 181 R HN 0.801 nan 8.270 nan 0.000 0.469 182 G N 5.411 114.155 108.800 -0.093 0.000 2.339 182 G HA2 0.429 4.381 3.960 -0.015 0.000 0.287 182 G HA3 0.429 4.381 3.960 -0.015 0.000 0.287 182 G C -0.389 174.447 174.900 -0.107 0.000 1.163 182 G CA -0.559 44.495 45.100 -0.076 0.000 0.872 182 G HN 0.579 nan 8.290 nan 0.000 0.464 183 I N 1.618 122.081 120.570 -0.179 0.000 2.436 183 I HA 0.361 4.522 4.170 -0.015 0.000 0.289 183 I C 0.042 176.159 176.117 -0.001 0.000 1.010 183 I CA -1.043 60.193 61.300 -0.107 0.000 1.098 183 I CB 2.360 40.273 38.000 -0.145 0.000 1.266 183 I HN 0.390 nan 8.210 nan 0.000 0.434 184 R N 6.133 126.651 120.500 0.030 0.000 2.349 184 R HA 0.630 4.961 4.340 -0.015 0.000 0.299 184 R C -1.258 175.097 176.300 0.091 0.000 1.027 184 R CA -0.040 56.092 56.100 0.053 0.000 0.958 184 R CB 0.781 31.094 30.300 0.021 0.000 1.047 184 R HN 0.560 nan 8.270 nan 0.000 0.468 185 I N 5.026 125.657 120.570 0.101 0.000 2.441 185 I HA 0.258 4.419 4.170 -0.015 0.000 0.295 185 I C -0.241 175.941 176.117 0.108 0.000 0.994 185 I CA -0.965 60.401 61.300 0.110 0.000 1.144 185 I CB 1.676 39.742 38.000 0.109 0.000 1.314 185 I HN 0.461 nan 8.210 nan 0.000 0.445 186 L N 5.808 127.104 121.223 0.122 0.000 2.410 186 L HA 0.261 4.592 4.340 -0.015 0.000 0.273 186 L C 0.639 177.581 176.870 0.120 0.000 1.152 186 L CA -0.050 54.865 54.840 0.125 0.000 0.855 186 L CB 0.177 42.327 42.059 0.153 0.000 1.129 186 L HN 0.555 nan 8.230 nan 0.000 0.463 187 R N 2.966 123.534 120.500 0.112 0.000 2.389 187 R HA 0.413 4.744 4.340 -0.015 0.000 0.295 187 R C -0.100 176.290 176.300 0.150 0.000 1.075 187 R CA -0.464 55.718 56.100 0.136 0.000 1.005 187 R CB 0.879 31.236 30.300 0.094 0.000 0.987 187 R HN 0.747 nan 8.270 nan 0.000 0.452 188 A N 2.811 125.754 122.820 0.206 0.000 2.483 188 A HA 0.036 4.347 4.320 -0.015 0.000 0.238 188 A C 1.200 178.884 177.584 0.166 0.000 1.070 188 A CA 0.356 52.494 52.037 0.169 0.000 0.770 188 A CB 0.360 19.437 19.000 0.127 0.000 1.008 188 A HN 1.003 nan 8.150 nan 0.000 0.497 189 S N 1.166 116.927 115.700 0.103 0.000 2.474 189 S HA -0.147 4.315 4.470 -0.015 0.000 0.235 189 S C 0.967 175.627 174.600 0.099 0.000 0.997 189 S CA 1.001 59.253 58.200 0.086 0.000 0.949 189 S CB -0.436 62.795 63.200 0.053 0.000 0.766 189 S HN 0.908 nan 8.310 nan 0.000 0.517 190 N N 1.404 120.177 118.700 0.123 0.000 2.322 190 N HA 0.140 4.871 4.740 -0.015 0.000 0.194 190 N C 0.178 175.910 175.510 0.369 0.000 1.126 190 N CA 0.090 53.237 53.050 0.162 0.000 0.845 190 N CB -0.363 38.165 38.487 0.069 0.000 0.976 190 N HN 0.289 nan 8.380 nan 0.000 0.475 191 S N 0.324 116.286 115.700 0.436 0.000 2.563 191 S HA 0.042 4.504 4.470 -0.015 0.000 0.284 191 S C 1.331 176.042 174.600 0.186 0.000 1.331 191 S CA 0.187 58.589 58.200 0.337 0.000 1.047 191 S CB 0.350 63.715 63.200 0.275 0.000 0.859 191 S HN 0.522 nan 8.310 nan 0.000 0.514 192 T N 2.260 116.894 114.554 0.133 0.000 3.129 192 T HA 0.064 4.406 4.350 -0.015 0.000 0.251 192 T C 0.323 175.169 174.700 0.244 0.000 1.117 192 T CA 0.103 62.311 62.100 0.180 0.000 1.034 192 T CB -0.275 68.737 68.868 0.239 0.000 0.968 192 T HN 0.591 nan 8.240 nan 0.000 0.526 193 Y N 3.116 123.444 120.300 0.046 0.000 2.535 193 Y HA 0.505 5.048 4.550 -0.012 0.000 0.349 193 Y C -0.294 175.640 175.900 0.057 0.000 0.992 193 Y CA -2.068 56.053 58.100 0.035 0.000 1.248 193 Y CB -0.109 38.333 38.460 -0.031 0.000 1.124 193 Y HN -0.031 nan 8.280 nan 0.000 0.520 194 K N 6.368 126.873 120.400 0.175 0.000 2.395 194 K HA 0.518 4.829 4.320 -0.015 0.000 0.247 194 K C -2.376 174.235 176.600 0.019 0.000 0.973 194 K CA -1.713 54.597 56.287 0.038 0.000 0.828 194 K CB 1.413 33.961 32.500 0.081 0.000 1.272 194 K HN 0.515 nan 8.250 nan 0.000 0.439 195 P HA 0.270 nan 4.420 nan 0.000 0.274 195 P C -0.203 177.038 177.300 -0.098 0.000 1.246 195 P CA -0.531 62.548 63.100 -0.036 0.000 0.795 195 P CB 0.588 32.276 31.700 -0.020 0.000 1.006 196 L N 1.867 123.057 121.223 -0.055 0.000 2.485 196 L HA 0.136 4.468 4.340 -0.015 0.000 0.275 196 L C -1.701 175.127 176.870 -0.071 0.000 1.207 196 L CA -1.534 53.271 54.840 -0.059 0.000 0.855 196 L CB -0.653 41.404 42.059 -0.004 0.000 1.114 196 L HN 0.307 nan 8.230 nan 0.000 0.485 197 P HA 0.041 nan 4.420 nan 0.000 0.272 197 P C -0.956 176.314 177.300 -0.050 0.000 1.230 197 P CA -0.437 62.624 63.100 -0.065 0.000 0.788 197 P CB 0.403 32.076 31.700 -0.046 0.000 0.949 198 Q N 0.846 120.600 119.800 -0.076 0.000 2.472 198 Q HA 0.352 4.683 4.340 -0.015 0.000 0.227 198 Q C -0.173 175.756 176.000 -0.119 0.000 1.156 198 Q CA -0.244 55.502 55.803 -0.095 0.000 0.924 198 Q CB 0.280 28.942 28.738 -0.127 0.000 1.354 198 Q HN 0.467 nan 8.270 nan 0.000 0.525 199 A N 0.936 123.709 122.820 -0.079 0.000 2.548 199 A HA 0.374 4.686 4.320 -0.015 0.000 0.247 199 A C 1.299 178.774 177.584 -0.182 0.000 1.067 199 A CA 0.986 52.967 52.037 -0.094 0.000 0.757 199 A CB -0.199 18.768 19.000 -0.055 0.000 0.996 199 A HN 0.937 nan 8.150 nan 0.000 0.504 200 G N 0.882 109.578 108.800 -0.174 0.000 2.176 200 G HA2 0.043 3.994 3.960 -0.015 0.000 0.232 200 G HA3 0.043 3.994 3.960 -0.015 0.000 0.232 200 G C 1.059 175.831 174.900 -0.213 0.000 0.986 200 G CA 0.811 45.791 45.100 -0.200 0.000 0.643 200 G HN 2.007 nan 8.290 nan 0.000 0.522 201 A N -0.564 122.057 122.820 -0.332 0.000 2.125 201 A HA 0.420 4.731 4.320 -0.015 0.000 0.219 201 A C 1.499 178.652 177.584 -0.717 0.000 1.156 201 A CA 1.861 53.558 52.037 -0.568 0.000 0.671 201 A CB -0.397 18.131 19.000 -0.788 0.000 0.794 201 A HN 0.813 nan 8.150 nan 0.000 0.459 202 F N -1.461 118.467 119.950 -0.037 0.000 2.654 202 F HA 0.421 4.941 4.527 -0.012 0.000 0.303 202 F C 1.631 177.414 175.800 -0.028 0.000 1.099 202 F CA -0.061 57.922 58.000 -0.028 0.000 1.270 202 F CB 0.049 39.036 39.000 -0.021 0.000 1.024 202 F HN 0.257 nan 8.300 nan 0.000 0.548 203 G N 0.578 109.406 108.800 0.048 0.000 2.148 203 G HA2 -0.284 3.667 3.960 -0.015 0.000 0.254 203 G HA3 -0.284 3.667 3.960 -0.015 0.000 0.254 203 G C 0.359 175.295 174.900 0.061 0.000 0.981 203 G CA 0.403 45.525 45.100 0.035 0.000 0.670 203 G HN 0.423 nan 8.290 nan 0.000 0.528 204 E N 1.113 121.351 120.200 0.064 0.000 2.392 204 E HA 0.297 4.639 4.350 -0.015 0.000 0.256 204 E C 0.114 176.688 176.600 -0.045 0.000 1.145 204 E CA -0.324 56.097 56.400 0.034 0.000 0.929 204 E CB 0.755 30.489 29.700 0.058 0.000 0.998 204 E HN 0.500 nan 8.360 nan 0.000 0.442 205 E N 0.217 120.349 120.200 -0.113 0.000 2.414 205 E HA 0.204 4.546 4.350 -0.015 0.000 0.263 205 E C -0.695 175.814 176.600 -0.151 0.000 1.000 205 E CA -0.133 56.114 56.400 -0.256 0.000 0.914 205 E CB 1.149 30.677 29.700 -0.288 0.000 0.948 205 E HN 0.257 nan 8.360 nan 0.000 0.444 206 V N 4.728 124.540 119.914 -0.170 0.000 2.540 206 V HA 0.287 4.398 4.120 -0.015 0.000 0.302 206 V C 0.022 176.207 176.094 0.153 0.000 1.035 206 V CA -0.735 61.513 62.300 -0.087 0.000 0.873 206 V CB 1.460 33.054 31.823 -0.381 0.000 0.992 206 V HN 0.562 nan 8.190 nan 0.000 0.428 207 I N 4.916 125.603 120.570 0.194 0.000 2.471 207 I HA 0.177 4.339 4.170 -0.015 0.000 0.286 207 I C 0.536 176.837 176.117 0.306 0.000 1.079 207 I CA -0.369 61.060 61.300 0.215 0.000 1.398 207 I CB 1.416 39.489 38.000 0.122 0.000 1.403 207 I HN 0.598 nan 8.210 nan 0.000 0.530 208 V N 4.817 124.878 119.914 0.245 0.000 2.788 208 V HA 0.052 4.163 4.120 -0.015 0.000 0.307 208 V C 0.841 176.885 176.094 -0.083 0.000 1.069 208 V CA -0.605 61.690 62.300 -0.008 0.000 1.173 208 V CB 0.319 32.052 31.823 -0.149 0.000 0.925 208 V HN 1.025 nan 8.190 nan 0.000 0.492 209 N N 1.725 120.329 118.700 -0.160 0.000 2.714 209 N HA -0.190 4.542 4.740 -0.015 0.000 0.250 209 N C 0.904 176.218 175.510 -0.327 0.000 1.117 209 N CA 1.379 54.312 53.050 -0.194 0.000 0.719 209 N CB -1.832 36.546 38.487 -0.183 0.000 1.081 209 N HN 1.287 nan 8.380 nan 0.000 0.557 210 S N -0.738 114.881 115.700 -0.135 0.000 2.634 210 S HA 0.013 4.474 4.470 -0.015 0.000 0.221 210 S C 1.376 175.935 174.600 -0.068 0.000 0.952 210 S CA 0.001 58.129 58.200 -0.119 0.000 0.930 210 S CB 0.288 63.495 63.200 0.012 0.000 0.780 210 S HN 0.432 nan 8.310 nan 0.000 0.498 211 E N 1.201 121.372 120.200 -0.048 0.000 2.482 211 E HA -0.024 4.317 4.350 -0.015 0.000 0.196 211 E C 0.301 176.971 176.600 0.116 0.000 1.047 211 E CA 0.151 56.594 56.400 0.072 0.000 0.869 211 E CB -0.503 29.272 29.700 0.125 0.000 0.836 211 E HN 0.856 nan 8.360 nan 0.000 0.520 212 Y N 0.000 120.314 120.300 0.023 0.000 2.660 212 Y HA 0.000 4.535 4.550 -0.025 0.000 0.201 212 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 212 Y CB 0.000 38.440 38.460 -0.034 0.000 1.050 212 Y HN 0.000 nan 8.280 nan 0.000 0.758