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 2ag9_1_B DATA FIRST_RESID 1 DATA SEQUENCE HMSSFSWDNc DEGKDPAVIR SLTLEPDPIV VPGNVTLSVV GSTSVPLSSP DATA SEQUENCE LKVDLVLEKE VAGLWIKIPc TDYIGScTFE HFcDVLDMLI PTGEPcPEPL DATA SEQUENCE RTYGLPcHcP FKEGTYSLPK SEFVVPDLEL PSWLTTGNSR IESVLSSSGK DATA SEQUENCE RLGcIKIAAS LKGI 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.338 175.328 0.017 0.000 0.993 1 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 1 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 2 M N 1.725 121.408 119.600 0.137 0.000 2.251 2 M HA 0.164 4.647 4.480 0.005 0.000 0.343 2 M C 0.253 176.615 176.300 0.104 0.000 1.245 2 M CA 0.946 56.300 55.300 0.090 0.000 1.061 2 M CB 0.079 32.706 32.600 0.046 0.000 1.723 2 M HN 0.469 nan 8.290 nan 0.000 0.449 3 S N 1.261 117.022 115.700 0.102 0.000 2.547 3 S HA 0.804 5.277 4.470 0.005 0.000 0.270 3 S C -1.159 173.505 174.600 0.107 0.000 1.150 3 S CA -0.665 57.602 58.200 0.111 0.000 0.850 3 S CB 1.456 64.745 63.200 0.149 0.000 1.118 3 S HN 0.760 nan 8.310 nan 0.000 0.461 4 S N 1.761 117.523 115.700 0.103 0.000 2.599 4 S HA 0.702 5.175 4.470 0.005 0.000 0.287 4 S C -0.728 173.964 174.600 0.154 0.000 1.105 4 S CA -0.784 57.495 58.200 0.132 0.000 0.899 4 S CB 0.886 64.155 63.200 0.114 0.000 1.100 4 S HN 0.757 nan 8.310 nan 0.000 0.482 5 F N 2.223 122.221 119.950 0.080 0.000 2.623 5 F HA 0.375 4.905 4.527 0.005 0.000 0.386 5 F C 0.499 176.365 175.800 0.110 0.000 1.068 5 F CA 1.287 59.347 58.000 0.101 0.000 1.265 5 F CB 0.121 39.184 39.000 0.106 0.000 1.026 5 F HN 0.768 nan 8.300 nan 0.000 0.568 6 S N 6.817 122.127 115.700 -0.650 0.000 2.547 6 S HA 0.694 5.167 4.470 0.005 0.000 0.270 6 S C -1.569 172.750 174.600 -0.468 0.000 1.150 6 S CA -0.563 57.377 58.200 -0.435 0.000 0.850 6 S CB 0.839 63.900 63.200 -0.233 0.000 1.118 6 S HN 0.897 nan 8.310 nan 0.000 0.461 7 W N 2.149 123.223 121.300 -0.377 0.000 3.025 7 W HA 0.787 5.449 4.660 0.004 0.000 0.343 7 W C -1.929 174.504 176.519 -0.143 0.000 1.246 7 W CA -0.665 56.516 57.345 -0.273 0.000 1.178 7 W CB 0.534 29.852 29.460 -0.237 0.000 1.463 7 W HN 0.742 nan 8.180 nan 0.000 0.578 8 D N 0.204 120.696 120.400 0.153 0.000 2.766 8 D HA 0.148 4.791 4.640 0.005 0.000 0.244 8 D C -1.360 175.046 176.300 0.177 0.000 1.198 8 D CA -0.433 53.567 54.000 0.001 0.000 0.739 8 D CB 1.376 42.040 40.800 -0.226 0.000 1.379 8 D HN 0.288 nan 8.370 nan 0.000 0.437 9 N N 0.990 119.790 118.700 0.167 0.000 2.520 9 N HA 0.107 4.850 4.740 0.005 0.000 0.273 9 N C 1.000 176.535 175.510 0.043 0.000 1.155 9 N CA -0.078 53.048 53.050 0.127 0.000 0.967 9 N CB 1.009 39.573 38.487 0.128 0.000 1.092 9 N HN 0.464 nan 8.380 nan 0.000 0.457 10 c N -0.007 118.610 118.600 0.028 0.000 2.432 10 c HA 0.038 4.611 4.570 0.005 0.000 0.282 10 c C 0.907 174.995 174.090 -0.004 0.000 1.388 10 c CA 0.201 56.529 56.329 -0.001 0.000 1.777 10 c CB -0.423 42.083 42.510 -0.006 0.000 1.882 10 c HN 0.646 nan 8.230 nan 0.000 0.520 11 D N -0.302 120.103 120.400 0.009 0.000 3.250 11 D HA 0.021 4.664 4.640 0.005 0.000 0.252 11 D C 0.518 176.828 176.300 0.018 0.000 1.342 11 D CA 0.113 54.117 54.000 0.006 0.000 0.807 11 D CB 0.238 41.039 40.800 0.002 0.000 1.449 11 D HN 0.465 nan 8.370 nan 0.000 0.610 12 E N -0.131 120.084 120.200 0.026 0.000 2.171 12 E HA -0.172 4.181 4.350 0.005 0.000 0.197 12 E C 1.880 178.497 176.600 0.027 0.000 0.997 12 E CA 1.089 57.511 56.400 0.038 0.000 0.810 12 E CB 0.169 29.897 29.700 0.046 0.000 0.738 12 E HN 0.392 nan 8.360 nan 0.000 0.467 13 G N 1.625 110.436 108.800 0.017 0.000 2.422 13 G HA2 -0.251 3.712 3.960 0.005 0.000 0.218 13 G HA3 -0.251 3.712 3.960 0.005 0.000 0.218 13 G C 1.637 176.546 174.900 0.014 0.000 1.140 13 G CA 0.566 45.675 45.100 0.014 0.000 0.775 13 G HN 0.057 nan 8.290 nan 0.000 0.545 14 K N 0.387 120.795 120.400 0.013 0.000 2.214 14 K HA 0.039 4.361 4.320 0.005 0.000 0.201 14 K C -0.159 176.450 176.600 0.015 0.000 1.049 14 K CA 0.061 56.355 56.287 0.012 0.000 0.978 14 K CB 0.050 32.555 32.500 0.008 0.000 0.842 14 K HN 0.133 nan 8.250 nan 0.000 0.474 15 D N 2.491 122.901 120.400 0.017 0.000 2.372 15 D HA 0.026 4.669 4.640 0.005 0.000 0.243 15 D C -1.499 174.815 176.300 0.024 0.000 1.121 15 D CA -1.346 52.666 54.000 0.019 0.000 0.898 15 D CB 1.173 41.984 40.800 0.018 0.000 1.202 15 D HN 0.123 nan 8.370 nan 0.000 0.428 16 P HA -0.068 nan 4.420 nan 0.000 0.216 16 P C 0.011 177.331 177.300 0.033 0.000 1.153 16 P CA 0.738 63.856 63.100 0.030 0.000 0.844 16 P CB 0.354 32.073 31.700 0.031 0.000 0.787 17 A N 1.222 124.057 122.820 0.024 0.000 2.252 17 A HA 0.525 4.848 4.320 0.005 0.000 0.309 17 A C 0.113 177.708 177.584 0.018 0.000 1.285 17 A CA -0.449 51.597 52.037 0.015 0.000 0.900 17 A CB 0.263 19.258 19.000 -0.009 0.000 1.157 17 A HN 0.089 nan 8.150 nan 0.000 0.536 18 V N 1.014 120.946 119.914 0.029 0.000 3.040 18 V HA 0.725 4.848 4.120 0.005 0.000 0.312 18 V C -0.604 175.511 176.094 0.035 0.000 1.115 18 V CA -1.123 61.205 62.300 0.046 0.000 0.998 18 V CB 1.768 33.631 31.823 0.067 0.000 1.042 18 V HN 0.589 nan 8.190 nan 0.000 0.433 19 I N 3.017 123.616 120.570 0.049 0.000 2.392 19 I HA 0.631 4.804 4.170 0.005 0.000 0.295 19 I C 0.682 176.853 176.117 0.090 0.000 0.985 19 I CA -0.443 60.829 61.300 -0.047 0.000 1.221 19 I CB 1.936 39.772 38.000 -0.274 0.000 1.366 19 I HN 0.764 nan 8.210 nan 0.000 0.467 20 R N 2.166 122.693 120.500 0.044 0.000 2.250 20 R HA 0.222 4.565 4.340 0.005 0.000 0.194 20 R C 0.266 176.711 176.300 0.241 0.000 0.927 20 R CA 0.179 56.387 56.100 0.179 0.000 1.052 20 R CB 0.292 30.654 30.300 0.104 0.000 1.055 20 R HN 0.632 nan 8.270 nan 0.000 0.537 21 S N -0.120 115.578 115.700 -0.003 0.000 2.543 21 S HA 0.656 5.129 4.470 0.005 0.000 0.271 21 S C -1.765 172.650 174.600 -0.309 0.000 1.148 21 S CA -0.590 57.629 58.200 0.031 0.000 0.914 21 S CB 0.946 64.181 63.200 0.058 0.000 1.096 21 S HN 0.109 nan 8.310 nan 0.000 0.471 22 L N 4.069 125.127 121.223 -0.275 0.000 2.639 22 L HA 0.611 4.954 4.340 0.005 0.000 0.264 22 L C -1.060 175.830 176.870 0.033 0.000 0.948 22 L CA -0.131 54.452 54.840 -0.428 0.000 0.912 22 L CB 2.070 43.335 42.059 -1.323 0.000 1.294 22 L HN 0.914 nan 8.230 nan 0.000 0.412 23 T N 1.891 116.424 114.554 -0.035 0.000 2.893 23 T HA 0.781 5.134 4.350 0.005 0.000 0.293 23 T C -1.249 173.228 174.700 -0.373 0.000 1.027 23 T CA -0.684 61.367 62.100 -0.083 0.000 0.988 23 T CB 2.212 71.060 68.868 -0.034 0.000 1.043 23 T HN 0.328 nan 8.240 nan 0.000 0.461 24 L N 2.270 123.021 121.223 -0.787 0.000 2.464 24 L HA 0.683 5.026 4.340 0.005 0.000 0.266 24 L C -0.991 175.565 176.870 -0.524 0.000 0.965 24 L CA -0.316 54.061 54.840 -0.772 0.000 0.833 24 L CB 1.936 43.269 42.059 -1.209 0.000 1.296 24 L HN 1.015 nan 8.230 nan 0.000 0.405 25 E N 4.613 124.659 120.200 -0.257 0.000 2.433 25 E HA 0.634 4.987 4.350 0.005 0.000 0.278 25 E C -3.082 173.473 176.600 -0.075 0.000 0.976 25 E CA -2.040 54.278 56.400 -0.137 0.000 0.793 25 E CB 2.329 31.977 29.700 -0.087 0.000 1.311 25 E HN 0.228 nan 8.360 nan 0.000 0.460 26 P HA 0.158 nan 4.420 nan 0.000 0.275 26 P C -0.853 176.443 177.300 -0.007 0.000 1.266 26 P CA -0.132 62.955 63.100 -0.021 0.000 0.793 26 P CB 0.575 32.273 31.700 -0.003 0.000 1.074 27 D N 0.408 120.821 120.400 0.022 0.000 2.462 27 D HA 0.355 4.998 4.640 0.005 0.000 0.245 27 D C -1.869 174.466 176.300 0.058 0.000 1.122 27 D CA -1.790 52.248 54.000 0.063 0.000 0.864 27 D CB 0.227 41.081 40.800 0.091 0.000 1.098 27 D HN 0.233 nan 8.370 nan 0.000 0.541 28 P HA 0.378 nan 4.420 nan 0.000 0.276 28 P C -0.175 177.152 177.300 0.045 0.000 1.252 28 P CA -0.557 62.584 63.100 0.068 0.000 0.802 28 P CB 1.160 32.899 31.700 0.064 0.000 1.035 29 I N 0.916 121.516 120.570 0.050 0.000 2.517 29 I HA 0.011 4.184 4.170 0.005 0.000 0.285 29 I C 0.599 176.727 176.117 0.019 0.000 1.106 29 I CA -0.131 61.185 61.300 0.027 0.000 1.402 29 I CB 0.587 38.608 38.000 0.034 0.000 1.399 29 I HN 0.105 nan 8.210 nan 0.000 0.535 30 V N 5.914 125.834 119.914 0.010 0.000 2.350 30 V HA 0.573 4.696 4.120 0.005 0.000 0.276 30 V C -0.237 175.857 176.094 0.000 0.000 1.028 30 V CA -0.565 61.739 62.300 0.005 0.000 0.860 30 V CB 1.184 33.010 31.823 0.006 0.000 0.990 30 V HN 0.369 nan 8.190 nan 0.000 0.453 31 V N 6.891 126.802 119.914 -0.006 0.000 2.417 31 V HA 0.494 4.617 4.120 0.005 0.000 0.291 31 V C -2.132 173.955 176.094 -0.013 0.000 1.024 31 V CA -1.737 60.557 62.300 -0.010 0.000 0.861 31 V CB 1.721 33.534 31.823 -0.017 0.000 0.985 31 V HN 0.800 nan 8.190 nan 0.000 0.436 32 P HA 0.603 nan 4.420 nan 0.000 0.274 32 P C 0.189 177.490 177.300 0.001 0.000 1.237 32 P CA 0.282 63.380 63.100 -0.003 0.000 0.793 32 P CB 0.941 32.639 31.700 -0.002 0.000 0.977 33 G N 0.460 109.263 108.800 0.005 0.000 2.341 33 G HA2 0.188 4.151 3.960 0.005 0.000 0.293 33 G HA3 0.188 4.151 3.960 0.005 0.000 0.293 33 G C -1.746 173.164 174.900 0.017 0.000 1.298 33 G CA -0.744 44.361 45.100 0.008 0.000 0.868 33 G HN 0.420 nan 8.290 nan 0.000 0.540 34 N N -0.995 117.716 118.700 0.018 0.000 2.466 34 N HA 0.757 5.500 4.740 0.005 0.000 0.294 34 N C -0.048 175.481 175.510 0.031 0.000 1.129 34 N CA -0.074 52.996 53.050 0.033 0.000 0.931 34 N CB 2.098 40.599 38.487 0.022 0.000 1.193 34 N HN 1.118 nan 8.380 nan 0.000 0.500 35 V N -2.114 117.837 119.914 0.062 0.000 2.962 35 V HA 0.741 4.864 4.120 0.005 0.000 0.313 35 V C -0.471 175.670 176.094 0.079 0.000 1.099 35 V CA -0.718 61.607 62.300 0.042 0.000 0.971 35 V CB 1.796 33.627 31.823 0.013 0.000 1.028 35 V HN 0.550 nan 8.190 nan 0.000 0.430 36 T N 5.342 119.908 114.554 0.021 0.000 2.770 36 T HA 0.655 5.007 4.350 0.005 0.000 0.283 36 T C -0.571 174.128 174.700 -0.002 0.000 0.988 36 T CA -0.223 61.889 62.100 0.021 0.000 0.957 36 T CB 1.069 69.924 68.868 -0.023 0.000 0.930 36 T HN 0.892 nan 8.240 nan 0.000 0.443 37 L N 2.336 123.604 121.223 0.074 0.000 2.381 37 L HA 0.845 5.188 4.340 0.005 0.000 0.268 37 L C -0.795 176.075 176.870 0.001 0.000 0.997 37 L CA -0.416 54.432 54.840 0.012 0.000 0.818 37 L CB 2.016 44.112 42.059 0.062 0.000 1.310 37 L HN 0.624 nan 8.230 nan 0.000 0.416 38 S N 2.753 118.413 115.700 -0.066 0.000 2.536 38 S HA 0.866 5.339 4.470 0.005 0.000 0.287 38 S C -1.448 173.090 174.600 -0.102 0.000 1.101 38 S CA -0.416 57.738 58.200 -0.077 0.000 0.950 38 S CB 1.958 65.113 63.200 -0.074 0.000 1.056 38 S HN 0.449 nan 8.310 nan 0.000 0.481 39 V N 3.898 123.750 119.914 -0.103 0.000 2.752 39 V HA 0.491 4.614 4.120 0.005 0.000 0.302 39 V C -1.124 174.913 176.094 -0.096 0.000 1.133 39 V CA -0.689 61.533 62.300 -0.130 0.000 0.919 39 V CB 1.962 33.705 31.823 -0.134 0.000 1.026 39 V HN 0.683 nan 8.190 nan 0.000 0.429 40 V N 3.258 123.110 119.914 -0.103 0.000 2.487 40 V HA 0.965 5.088 4.120 0.005 0.000 0.298 40 V C 0.525 176.593 176.094 -0.043 0.000 1.028 40 V CA 0.029 62.304 62.300 -0.042 0.000 0.860 40 V CB 1.743 33.555 31.823 -0.019 0.000 0.991 40 V HN 1.035 nan 8.190 nan 0.000 0.427 41 G N 2.521 111.334 108.800 0.021 0.000 2.680 41 G HA2 0.835 4.797 3.960 0.005 0.000 0.290 41 G HA3 0.835 4.797 3.960 0.005 0.000 0.290 41 G C -0.924 174.041 174.900 0.109 0.000 1.355 41 G CA -0.415 44.699 45.100 0.024 0.000 0.903 41 G HN 1.015 nan 8.290 nan 0.000 0.474 42 S N -1.389 114.367 115.700 0.092 0.000 2.543 42 S HA 0.729 5.201 4.470 0.005 0.000 0.273 42 S C -1.057 173.604 174.600 0.102 0.000 1.152 42 S CA -0.646 57.632 58.200 0.130 0.000 0.910 42 S CB 1.918 65.172 63.200 0.091 0.000 1.105 42 S HN 1.024 nan 8.310 nan 0.000 0.465 43 T N 0.689 115.323 114.554 0.134 0.000 2.886 43 T HA 0.564 4.917 4.350 0.005 0.000 0.292 43 T C 0.862 175.621 174.700 0.098 0.000 1.012 43 T CA -0.008 62.149 62.100 0.095 0.000 0.982 43 T CB 1.432 70.345 68.868 0.075 0.000 1.018 43 T HN 1.082 nan 8.240 nan 0.000 0.451 44 S N 2.710 118.452 115.700 0.071 0.000 2.593 44 S HA 0.315 4.788 4.470 0.005 0.000 0.217 44 S C 0.636 175.273 174.600 0.060 0.000 0.966 44 S CA 0.256 58.492 58.200 0.061 0.000 0.914 44 S CB -0.655 62.573 63.200 0.047 0.000 0.776 44 S HN 0.983 nan 8.310 nan 0.000 0.523 45 V N -3.769 116.186 119.914 0.067 0.000 3.114 45 V HA 0.708 4.830 4.120 0.005 0.000 0.308 45 V C -3.504 172.641 176.094 0.084 0.000 1.168 45 V CA -3.061 59.278 62.300 0.065 0.000 1.015 45 V CB 1.288 33.141 31.823 0.050 0.000 1.050 45 V HN -0.154 nan 8.190 nan 0.000 0.433 46 P HA 0.388 nan 4.420 nan 0.000 0.271 46 P C -0.669 176.698 177.300 0.112 0.000 1.216 46 P CA -0.045 63.122 63.100 0.113 0.000 0.771 46 P CB 0.376 32.132 31.700 0.094 0.000 0.864 47 L N 2.672 123.988 121.223 0.154 0.000 2.302 47 L HA 0.312 4.655 4.340 0.005 0.000 0.285 47 L C 0.774 177.770 176.870 0.210 0.000 1.090 47 L CA -0.119 54.813 54.840 0.153 0.000 0.866 47 L CB -0.044 42.090 42.059 0.126 0.000 1.244 47 L HN 0.442 nan 8.230 nan 0.000 0.435 48 S N 1.087 116.869 115.700 0.137 0.000 2.689 48 S HA 0.491 4.964 4.470 0.005 0.000 0.306 48 S C -0.158 174.507 174.600 0.108 0.000 1.104 48 S CA -0.753 57.518 58.200 0.118 0.000 0.973 48 S CB 2.001 65.248 63.200 0.078 0.000 1.121 48 S HN 0.395 nan 8.310 nan 0.000 0.523 49 S N 2.134 117.892 115.700 0.096 0.000 2.564 49 S HA 0.461 4.934 4.470 0.005 0.000 0.278 49 S C -2.304 172.336 174.600 0.068 0.000 1.333 49 S CA -0.980 57.275 58.200 0.091 0.000 1.048 49 S CB -0.316 62.936 63.200 0.087 0.000 0.900 49 S HN 0.688 nan 8.310 nan 0.000 0.505 50 P HA 0.379 nan 4.420 nan 0.000 0.296 50 P C -1.162 176.171 177.300 0.056 0.000 1.306 50 P CA -0.584 62.559 63.100 0.072 0.000 0.818 50 P CB 0.731 32.470 31.700 0.065 0.000 0.969 51 L N 2.775 124.040 121.223 0.070 0.000 2.334 51 L HA 0.477 4.820 4.340 0.005 0.000 0.277 51 L C 0.762 177.619 176.870 -0.022 0.000 1.075 51 L CA -0.519 54.348 54.840 0.046 0.000 0.804 51 L CB 1.207 43.322 42.059 0.093 0.000 1.174 51 L HN 0.381 nan 8.230 nan 0.000 0.438 52 K N 2.348 122.722 120.400 -0.044 0.000 2.426 52 K HA 0.529 4.852 4.320 0.005 0.000 0.254 52 K C -1.651 174.900 176.600 -0.081 0.000 0.936 52 K CA -0.533 55.696 56.287 -0.097 0.000 0.801 52 K CB 2.440 34.891 32.500 -0.082 0.000 1.139 52 K HN 0.342 nan 8.250 nan 0.000 0.424 53 V N 4.002 123.846 119.914 -0.117 0.000 2.448 53 V HA 0.446 4.569 4.120 0.005 0.000 0.295 53 V C -1.346 174.735 176.094 -0.021 0.000 1.025 53 V CA -0.400 61.882 62.300 -0.030 0.000 0.859 53 V CB 1.588 33.429 31.823 0.029 0.000 0.988 53 V HN 0.807 nan 8.190 nan 0.000 0.431 54 D N 6.021 126.411 120.400 -0.017 0.000 2.375 54 D HA 0.575 5.218 4.640 0.005 0.000 0.247 54 D C -0.870 175.425 176.300 -0.009 0.000 1.061 54 D CA -0.068 53.904 54.000 -0.047 0.000 0.834 54 D CB 2.174 42.940 40.800 -0.056 0.000 1.247 54 D HN 0.530 nan 8.370 nan 0.000 0.489 55 L N 1.176 122.384 121.223 -0.024 0.000 2.370 55 L HA 0.613 4.956 4.340 0.005 0.000 0.266 55 L C -0.577 176.293 176.870 -0.001 0.000 1.002 55 L CA -1.116 53.734 54.840 0.017 0.000 0.818 55 L CB 2.498 44.605 42.059 0.081 0.000 1.325 55 L HN -0.038 nan 8.230 nan 0.000 0.418 56 V N 3.251 123.173 119.914 0.015 0.000 2.443 56 V HA 0.375 4.497 4.120 0.005 0.000 0.293 56 V C -0.655 175.464 176.094 0.042 0.000 1.021 56 V CA -0.413 61.896 62.300 0.015 0.000 0.848 56 V CB 2.078 33.899 31.823 -0.003 0.000 0.998 56 V HN 0.469 nan 8.190 nan 0.000 0.424 57 L N 5.295 126.561 121.223 0.073 0.000 2.282 57 L HA 0.670 5.013 4.340 0.005 0.000 0.288 57 L C -0.140 176.817 176.870 0.145 0.000 1.033 57 L CA 0.506 55.415 54.840 0.116 0.000 0.807 57 L CB 1.361 43.511 42.059 0.151 0.000 1.209 57 L HN 0.680 nan 8.230 nan 0.000 0.423 58 E N 3.063 123.374 120.200 0.184 0.000 2.256 58 E HA 0.523 4.875 4.350 0.005 0.000 0.267 58 E C -1.390 175.467 176.600 0.428 0.000 0.892 58 E CA -1.047 55.520 56.400 0.278 0.000 0.775 58 E CB 2.157 32.016 29.700 0.264 0.000 1.207 58 E HN 0.344 nan 8.360 nan 0.000 0.420 59 K N 1.445 122.078 120.400 0.388 0.000 2.316 59 K HA 0.228 4.551 4.320 0.005 0.000 0.251 59 K C -1.316 175.298 176.600 0.023 0.000 0.934 59 K CA -0.572 55.889 56.287 0.291 0.000 0.802 59 K CB 1.605 34.280 32.500 0.293 0.000 1.171 59 K HN 0.394 nan 8.250 nan 0.000 0.426 60 E N 2.767 122.731 120.200 -0.393 0.000 2.200 60 E HA 0.330 4.682 4.350 0.005 0.000 0.283 60 E C -1.471 174.863 176.600 -0.444 0.000 1.015 60 E CA -0.666 55.169 56.400 -0.942 0.000 0.819 60 E CB 1.332 30.073 29.700 -1.598 0.000 1.081 60 E HN 0.325 nan 8.360 nan 0.000 0.397 61 V N 4.618 124.309 119.914 -0.372 0.000 2.340 61 V HA 0.507 4.630 4.120 0.005 0.000 0.277 61 V C -0.320 175.630 176.094 -0.241 0.000 1.017 61 V CA 0.268 62.434 62.300 -0.223 0.000 0.820 61 V CB 0.372 32.112 31.823 -0.138 0.000 1.028 61 V HN 0.962 nan 8.190 nan 0.000 0.436 62 A N 4.655 127.320 122.820 -0.258 0.000 2.466 62 A HA 0.114 4.437 4.320 0.005 0.000 0.295 62 A C 1.894 179.317 177.584 -0.267 0.000 1.465 62 A CA 1.650 53.530 52.037 -0.261 0.000 0.744 62 A CB -1.594 17.306 19.000 -0.168 0.000 1.098 62 A HN 2.770 nan 8.150 nan 0.000 0.402 63 G N -1.799 106.795 108.800 -0.343 0.000 2.611 63 G HA2 -0.117 3.846 3.960 0.005 0.000 0.208 63 G HA3 -0.117 3.846 3.960 0.005 0.000 0.208 63 G C 0.150 174.912 174.900 -0.229 0.000 1.201 63 G CA 0.144 45.096 45.100 -0.247 0.000 0.739 63 G HN 1.491 nan 8.290 nan 0.000 0.528 64 L N 0.597 121.696 121.223 -0.206 0.000 2.379 64 L HA 0.682 5.025 4.340 0.005 0.000 0.269 64 L C -0.569 176.177 176.870 -0.207 0.000 1.084 64 L CA -0.545 54.233 54.840 -0.103 0.000 0.802 64 L CB 0.987 43.026 42.059 -0.034 0.000 1.175 64 L HN 0.408 nan 8.230 nan 0.000 0.448 65 W N 5.042 126.332 121.300 -0.016 0.000 2.291 65 W HA 0.377 5.041 4.660 0.006 0.000 0.312 65 W C 0.454 176.965 176.519 -0.013 0.000 1.061 65 W CA -0.599 56.742 57.345 -0.007 0.000 1.296 65 W CB 0.728 30.187 29.460 -0.001 0.000 1.223 65 W HN 0.159 nan 8.180 nan 0.000 0.421 66 I N 1.561 122.218 120.570 0.145 0.000 2.365 66 I HA 0.402 4.575 4.170 0.005 0.000 0.291 66 I C 0.034 176.207 176.117 0.093 0.000 1.004 66 I CA -0.991 60.351 61.300 0.070 0.000 1.311 66 I CB 1.123 39.105 38.000 -0.029 0.000 1.401 66 I HN 0.438 nan 8.210 nan 0.000 0.491 67 K N 6.853 127.288 120.400 0.058 0.000 2.368 67 K HA 0.338 4.660 4.320 0.005 0.000 0.282 67 K C -0.804 175.806 176.600 0.016 0.000 1.035 67 K CA -0.481 55.837 56.287 0.051 0.000 0.973 67 K CB 0.741 33.258 32.500 0.027 0.000 0.957 67 K HN 0.600 nan 8.250 nan 0.000 0.474 68 I N 6.876 127.477 120.570 0.052 0.000 2.331 68 I HA 0.281 4.454 4.170 0.005 0.000 0.292 68 I C -2.089 174.051 176.117 0.039 0.000 0.998 68 I CA -3.049 58.275 61.300 0.040 0.000 1.267 68 I CB 0.705 38.818 38.000 0.187 0.000 1.386 68 I HN 0.606 nan 8.210 nan 0.000 0.476 69 P HA 0.105 nan 4.420 nan 0.000 0.274 69 P C -0.399 176.915 177.300 0.024 0.000 1.246 69 P CA -0.505 62.595 63.100 -0.000 0.000 0.795 69 P CB 0.608 32.295 31.700 -0.023 0.000 1.006 70 c N 1.662 120.258 118.600 -0.006 0.000 2.499 70 c HA 0.546 5.119 4.570 0.005 0.000 0.386 70 c C 0.177 174.255 174.090 -0.020 0.000 1.293 70 c CA 0.696 57.017 56.329 -0.014 0.000 1.884 70 c CB -1.601 40.866 42.510 -0.072 0.000 2.509 70 c HN 0.642 nan 8.230 nan 0.000 0.566 71 T N 3.936 118.493 114.554 0.005 0.000 3.335 71 T HA 0.318 4.671 4.350 0.005 0.000 0.321 71 T C -0.520 174.173 174.700 -0.012 0.000 0.960 71 T CA -0.104 61.990 62.100 -0.010 0.000 1.034 71 T CB 0.226 69.118 68.868 0.040 0.000 1.040 71 T HN 0.845 nan 8.240 nan 0.000 0.454 72 D N 3.584 123.914 120.400 -0.117 0.000 2.835 72 D HA -0.189 4.453 4.640 0.005 0.000 0.230 72 D C 0.100 176.423 176.300 0.038 0.000 1.130 72 D CA 1.769 55.700 54.000 -0.116 0.000 0.738 72 D CB -1.766 39.048 40.800 0.023 0.000 1.090 72 D HN 0.898 nan 8.370 nan 0.000 0.433 73 Y N -4.531 115.837 120.300 0.112 0.000 4.916 73 Y HA -0.321 4.232 4.550 0.005 0.000 0.247 73 Y C 0.410 176.423 175.900 0.189 0.000 0.962 73 Y CA 0.367 58.583 58.100 0.193 0.000 1.933 73 Y CB -1.440 37.174 38.460 0.257 0.000 1.451 73 Y HN 0.198 nan 8.280 nan 0.000 0.539 74 I N 0.460 121.168 120.570 0.229 0.000 2.354 74 I HA 0.640 4.812 4.170 0.005 0.000 0.292 74 I C 0.771 176.985 176.117 0.161 0.000 0.989 74 I CA 0.908 62.318 61.300 0.184 0.000 1.188 74 I CB 1.450 39.532 38.000 0.137 0.000 1.342 74 I HN 0.298 nan 8.210 nan 0.000 0.457 75 G N 3.722 112.621 108.800 0.164 0.000 2.337 75 G HA2 -0.128 3.835 3.960 0.005 0.000 0.197 75 G HA3 -0.128 3.835 3.960 0.005 0.000 0.197 75 G C -0.500 174.456 174.900 0.094 0.000 1.238 75 G CA -0.711 44.479 45.100 0.150 0.000 1.119 75 G HN 0.404 nan 8.290 nan 0.000 0.514 76 S N 0.836 116.566 115.700 0.050 0.000 4.120 76 S HA 0.430 4.903 4.470 0.005 0.000 0.196 76 S C 0.617 175.173 174.600 -0.073 0.000 1.447 76 S CA 0.083 58.284 58.200 0.001 0.000 0.939 76 S CB -1.119 62.081 63.200 0.000 0.000 1.496 76 S HN 0.771 nan 8.310 nan 0.000 0.460 77 c N 1.248 119.767 118.600 -0.136 0.000 2.365 77 c HA 0.683 5.256 4.570 0.005 0.000 0.374 77 c C 1.016 174.825 174.090 -0.469 0.000 1.318 77 c CA -0.747 55.384 56.329 -0.330 0.000 2.239 77 c CB 0.782 43.010 42.510 -0.472 0.000 2.144 77 c HN 0.419 nan 8.230 nan 0.000 0.581 78 T N 1.215 115.411 114.554 -0.597 0.000 2.881 78 T HA 0.534 4.887 4.350 0.005 0.000 0.291 78 T C -1.172 173.141 174.700 -0.644 0.000 0.990 78 T CA 0.041 61.846 62.100 -0.493 0.000 0.976 78 T CB 0.345 69.054 68.868 -0.266 0.000 0.970 78 T HN 0.337 nan 8.240 nan 0.000 0.438 79 F N 2.070 121.880 119.950 -0.234 0.000 2.426 79 F HA 0.409 4.939 4.527 0.004 0.000 0.348 79 F C 1.231 176.724 175.800 -0.512 0.000 1.124 79 F CA -1.021 56.734 58.000 -0.407 0.000 1.008 79 F CB 1.474 40.057 39.000 -0.696 0.000 1.139 79 F HN 0.600 nan 8.300 nan 0.000 0.452 80 E N 1.624 121.605 120.200 -0.364 0.000 2.603 80 E HA 0.124 4.476 4.350 0.005 0.000 0.211 80 E C -0.123 176.167 176.600 -0.516 0.000 0.995 80 E CA 0.112 56.233 56.400 -0.464 0.000 0.990 80 E CB 0.356 29.752 29.700 -0.507 0.000 1.036 80 E HN 0.567 nan 8.360 nan 0.000 0.475 81 H N -0.860 118.184 119.070 -0.043 0.000 2.637 81 H HA 0.210 4.769 4.556 0.005 0.000 0.245 81 H C 0.732 176.172 175.328 0.187 0.000 1.190 81 H CA -0.512 55.574 56.048 0.064 0.000 0.934 81 H CB -0.337 29.478 29.762 0.089 0.000 1.950 81 H HN 0.197 nan 8.280 nan 0.000 0.614 82 F N -0.098 119.918 119.950 0.110 0.000 2.146 82 F HA -0.235 4.294 4.527 0.004 0.000 0.298 82 F C 2.286 178.131 175.800 0.075 0.000 1.096 82 F CA 0.599 58.629 58.000 0.048 0.000 1.275 82 F CB 0.065 39.063 39.000 -0.004 0.000 1.008 82 F HN 0.240 nan 8.300 nan 0.000 0.480 83 c N 0.361 119.140 118.600 0.300 0.000 2.413 83 c HA -0.214 4.359 4.570 0.005 0.000 0.277 83 c C 2.425 176.614 174.090 0.165 0.000 1.228 83 c CA 1.138 57.598 56.329 0.218 0.000 1.731 83 c CB -0.895 41.727 42.510 0.187 0.000 2.042 83 c HN 0.456 nan 8.230 nan 0.000 0.468 84 D N 0.440 120.938 120.400 0.163 0.000 2.144 84 D HA -0.096 4.546 4.640 0.005 0.000 0.199 84 D C 2.148 178.504 176.300 0.094 0.000 0.984 84 D CA 1.046 55.112 54.000 0.109 0.000 0.834 84 D CB -0.449 40.396 40.800 0.074 0.000 0.955 84 D HN 0.296 nan 8.370 nan 0.000 0.465 85 V N 1.041 121.029 119.914 0.124 0.000 2.490 85 V HA -0.189 3.934 4.120 0.005 0.000 0.250 85 V C 2.570 178.684 176.094 0.034 0.000 1.061 85 V CA 0.953 63.301 62.300 0.080 0.000 1.064 85 V CB -0.369 31.520 31.823 0.109 0.000 0.670 85 V HN 0.191 nan 8.190 nan 0.000 0.461 86 L N -0.415 120.828 121.223 0.034 0.000 2.056 86 L HA -0.143 4.200 4.340 0.005 0.000 0.207 86 L C 2.331 179.193 176.870 -0.012 0.000 1.078 86 L CA 1.529 56.337 54.840 -0.055 0.000 0.749 86 L CB -0.660 41.352 42.059 -0.078 0.000 0.901 86 L HN 0.317 nan 8.230 nan 0.000 0.433 87 D N -0.462 119.995 120.400 0.095 0.000 2.219 87 D HA -0.143 4.500 4.640 0.005 0.000 0.205 87 D C 2.259 178.620 176.300 0.102 0.000 0.970 87 D CA 1.133 55.232 54.000 0.164 0.000 0.851 87 D CB 0.070 40.949 40.800 0.131 0.000 0.943 87 D HN 0.338 nan 8.370 nan 0.000 0.488 88 M N -0.022 119.614 119.600 0.061 0.000 2.064 88 M HA -0.067 4.416 4.480 0.005 0.000 0.260 88 M C 2.174 178.494 176.300 0.034 0.000 1.073 88 M CA 1.141 56.464 55.300 0.039 0.000 1.124 88 M CB -0.127 32.489 32.600 0.027 0.000 1.326 88 M HN -0.063 nan 8.290 nan 0.000 0.410 89 L N -0.257 120.977 121.223 0.019 0.000 2.465 89 L HA 0.045 4.388 4.340 0.005 0.000 0.224 89 L C 0.226 177.107 176.870 0.019 0.000 1.145 89 L CA 0.381 55.225 54.840 0.007 0.000 0.834 89 L CB -0.108 41.939 42.059 -0.019 0.000 0.944 89 L HN 0.290 nan 8.230 nan 0.000 0.451 90 I N -0.174 120.428 120.570 0.053 0.000 2.517 90 I HA 0.283 4.456 4.170 0.005 0.000 0.280 90 I C -2.576 173.669 176.117 0.213 0.000 1.061 90 I CA -1.799 59.566 61.300 0.108 0.000 1.091 90 I CB 1.772 39.811 38.000 0.065 0.000 1.205 90 I HN -0.271 nan 8.210 nan 0.000 0.459 91 P HA 0.125 nan 4.420 nan 0.000 0.275 91 P C -0.186 177.117 177.300 0.004 0.000 1.227 91 P CA -0.100 63.036 63.100 0.059 0.000 0.781 91 P CB 0.487 32.203 31.700 0.027 0.000 0.906 92 T N 2.645 117.147 114.554 -0.087 0.000 2.819 92 T HA 0.213 4.566 4.350 0.005 0.000 0.282 92 T C 1.467 176.107 174.700 -0.101 0.000 1.013 92 T CA 1.695 63.685 62.100 -0.185 0.000 1.159 92 T CB -0.754 68.022 68.868 -0.153 0.000 1.007 92 T HN 0.866 nan 8.240 nan 0.000 0.514 93 G N 2.600 111.339 108.800 -0.101 0.000 2.175 93 G HA2 -0.194 3.769 3.960 0.005 0.000 0.244 93 G HA3 -0.194 3.769 3.960 0.005 0.000 0.244 93 G C -0.026 174.864 174.900 -0.016 0.000 0.982 93 G CA -0.302 44.768 45.100 -0.049 0.000 0.641 93 G HN 0.638 nan 8.290 nan 0.000 0.527 94 E N 1.026 121.229 120.200 0.005 0.000 2.283 94 E HA 0.487 4.840 4.350 0.005 0.000 0.271 94 E C -2.180 174.449 176.600 0.048 0.000 1.031 94 E CA -1.785 54.632 56.400 0.028 0.000 0.868 94 E CB 0.859 30.584 29.700 0.043 0.000 1.094 94 E HN 0.157 nan 8.360 nan 0.000 0.401 95 P HA 0.054 nan 4.420 nan 0.000 0.268 95 P C -0.321 177.007 177.300 0.047 0.000 1.205 95 P CA -0.140 62.978 63.100 0.031 0.000 0.771 95 P CB 0.464 32.171 31.700 0.011 0.000 0.858 96 c N 4.367 123.000 118.600 0.054 0.000 2.580 96 c HA 0.312 4.885 4.570 0.005 0.000 0.371 96 c C -1.685 172.421 174.090 0.025 0.000 1.308 96 c CA -0.704 55.655 56.329 0.051 0.000 2.428 96 c CB -0.533 42.019 42.510 0.069 0.000 2.529 96 c HN 0.566 nan 8.230 nan 0.000 0.657 97 P HA 0.207 nan 4.420 nan 0.000 0.276 97 P C -0.494 176.816 177.300 0.017 0.000 1.261 97 P CA -0.257 62.850 63.100 0.012 0.000 0.800 97 P CB 0.362 32.068 31.700 0.010 0.000 1.066 98 E N 1.649 121.848 120.200 -0.001 0.000 2.373 98 E HA 0.086 4.439 4.350 0.005 0.000 0.263 98 E C -1.410 175.195 176.600 0.008 0.000 1.073 98 E CA -1.370 55.017 56.400 -0.022 0.000 0.894 98 E CB -0.061 29.604 29.700 -0.059 0.000 1.008 98 E HN 0.392 nan 8.360 nan 0.000 0.420 99 P HA 0.071 nan 4.420 nan 0.000 0.251 99 P C 1.255 178.627 177.300 0.121 0.000 1.223 99 P CA 0.305 63.425 63.100 0.033 0.000 0.796 99 P CB 0.358 32.097 31.700 0.067 0.000 1.068 100 L N 0.179 121.482 121.223 0.133 0.000 2.021 100 L HA -0.204 4.139 4.340 0.005 0.000 0.215 100 L C 2.998 179.919 176.870 0.085 0.000 1.074 100 L CA 1.802 56.733 54.840 0.152 0.000 0.760 100 L CB -1.085 41.048 42.059 0.123 0.000 0.889 100 L HN -0.015 nan 8.230 nan 0.000 0.433 101 R N -0.135 120.375 120.500 0.017 0.000 2.103 101 R HA -0.178 4.165 4.340 0.005 0.000 0.242 101 R C 2.222 178.453 176.300 -0.115 0.000 1.142 101 R CA 2.147 58.230 56.100 -0.028 0.000 0.960 101 R CB -0.312 29.966 30.300 -0.037 0.000 0.858 101 R HN 0.284 nan 8.270 nan 0.000 0.439 102 T N -0.402 114.006 114.554 -0.243 0.000 2.915 102 T HA -0.112 4.241 4.350 0.005 0.000 0.269 102 T C 0.360 174.638 174.700 -0.704 0.000 1.071 102 T CA 1.098 62.892 62.100 -0.509 0.000 1.132 102 T CB -0.096 68.341 68.868 -0.718 0.000 0.878 102 T HN 0.334 nan 8.240 nan 0.000 0.479 103 Y N 0.115 120.418 120.300 0.005 0.000 2.607 103 Y HA 0.449 5.002 4.550 0.005 0.000 0.266 103 Y C 1.640 177.554 175.900 0.023 0.000 1.178 103 Y CA -1.012 57.095 58.100 0.011 0.000 1.226 103 Y CB -0.233 38.237 38.460 0.015 0.000 1.144 103 Y HN 0.194 nan 8.280 nan 0.000 0.528 104 G N 1.109 109.947 108.800 0.064 0.000 2.258 104 G HA2 -0.317 3.646 3.960 0.005 0.000 0.274 104 G HA3 -0.317 3.646 3.960 0.005 0.000 0.274 104 G C -0.026 174.943 174.900 0.115 0.000 1.021 104 G CA 0.149 45.290 45.100 0.068 0.000 0.798 104 G HN 0.348 nan 8.290 nan 0.000 0.507 105 L N 1.405 122.726 121.223 0.163 0.000 2.350 105 L HA 0.431 4.774 4.340 0.005 0.000 0.275 105 L C -1.078 175.920 176.870 0.213 0.000 1.099 105 L CA -2.075 52.895 54.840 0.216 0.000 0.808 105 L CB 1.011 43.217 42.059 0.245 0.000 1.149 105 L HN 0.021 nan 8.230 nan 0.000 0.442 106 P HA 0.067 nan 4.420 nan 0.000 0.274 106 P C -0.546 176.941 177.300 0.313 0.000 1.231 106 P CA -0.533 62.721 63.100 0.258 0.000 0.790 106 P CB 1.107 32.961 31.700 0.258 0.000 0.951 107 c N 0.331 119.046 118.600 0.193 0.000 2.751 107 c HA 0.622 5.195 4.570 0.005 0.000 0.248 107 c C -0.274 173.645 174.090 -0.285 0.000 1.710 107 c CA -0.715 55.662 56.329 0.080 0.000 1.676 107 c CB -1.979 40.502 42.510 -0.048 0.000 3.106 107 c HN 0.558 nan 8.230 nan 0.000 0.502 108 H N -1.516 117.392 119.070 -0.271 0.000 3.046 108 H HA 0.556 5.115 4.556 0.004 0.000 0.361 108 H C -0.724 173.974 175.328 -1.048 0.000 1.235 108 H CA -0.271 55.533 56.048 -0.406 0.000 1.146 108 H CB 0.972 30.589 29.762 -0.241 0.000 1.859 108 H HN 0.369 nan 8.280 nan 0.000 0.548 109 c N 3.914 122.300 118.600 -0.355 0.000 2.466 109 c HA 0.422 4.994 4.570 0.005 0.000 0.379 109 c C -1.714 172.268 174.090 -0.181 0.000 1.251 109 c CA -0.901 55.264 56.329 -0.273 0.000 2.263 109 c CB 0.057 42.617 42.510 0.083 0.000 2.511 109 c HN 0.569 nan 8.230 nan 0.000 0.573 110 P HA 0.414 nan 4.420 nan 0.000 0.282 110 P C -1.408 175.753 177.300 -0.231 0.000 1.259 110 P CA -0.322 62.727 63.100 -0.086 0.000 0.826 110 P CB 0.669 32.376 31.700 0.012 0.000 1.064 111 F N 0.701 120.680 119.950 0.050 0.000 2.361 111 F HA 0.326 4.855 4.527 0.004 0.000 0.364 111 F C 1.322 177.195 175.800 0.122 0.000 1.120 111 F CA -0.624 57.413 58.000 0.062 0.000 1.102 111 F CB 0.921 39.864 39.000 -0.095 0.000 1.183 111 F HN 0.016 nan 8.300 nan 0.000 0.476 112 K N 3.267 123.848 120.400 0.302 0.000 2.469 112 K HA 0.005 4.328 4.320 0.005 0.000 0.274 112 K C 0.509 177.291 176.600 0.302 0.000 0.983 112 K CA -0.318 56.113 56.287 0.241 0.000 0.974 112 K CB 0.436 33.039 32.500 0.172 0.000 0.913 112 K HN 0.602 nan 8.250 nan 0.000 0.493 113 E N 1.372 121.686 120.200 0.191 0.000 2.437 113 E HA 0.185 4.538 4.350 0.005 0.000 0.263 113 E C 0.456 177.157 176.600 0.168 0.000 1.030 113 E CA 0.045 56.549 56.400 0.172 0.000 0.934 113 E CB 0.621 30.383 29.700 0.104 0.000 0.943 113 E HN 0.751 nan 8.360 nan 0.000 0.444 114 G N 1.280 110.182 108.800 0.170 0.000 2.357 114 G HA2 0.082 4.044 3.960 0.005 0.000 0.289 114 G HA3 0.082 4.044 3.960 0.005 0.000 0.289 114 G C -1.205 173.758 174.900 0.105 0.000 1.302 114 G CA -0.420 44.722 45.100 0.069 0.000 0.936 114 G HN 0.593 nan 8.290 nan 0.000 0.513 115 T N 0.723 115.250 114.554 -0.046 0.000 2.797 115 T HA 0.661 5.013 4.350 0.005 0.000 0.279 115 T C -1.145 173.478 174.700 -0.129 0.000 0.991 115 T CA 0.032 62.145 62.100 0.022 0.000 0.979 115 T CB 0.948 69.820 68.868 0.006 0.000 0.943 115 T HN 0.410 nan 8.240 nan 0.000 0.444 116 Y N 1.048 121.352 120.300 0.007 0.000 2.377 116 Y HA 0.546 5.099 4.550 0.004 0.000 0.339 116 Y C 0.526 176.413 175.900 -0.021 0.000 1.011 116 Y CA -0.902 57.201 58.100 0.005 0.000 1.093 116 Y CB 1.826 40.287 38.460 0.002 0.000 1.201 116 Y HN 0.536 nan 8.280 nan 0.000 0.455 117 S N 3.912 119.667 115.700 0.093 0.000 2.557 117 S HA 0.576 5.049 4.470 0.005 0.000 0.291 117 S C -1.709 172.875 174.600 -0.027 0.000 1.116 117 S CA -0.660 57.547 58.200 0.012 0.000 0.992 117 S CB 1.842 65.029 63.200 -0.022 0.000 1.028 117 S HN 0.491 nan 8.310 nan 0.000 0.484 118 L N 4.219 125.392 121.223 -0.084 0.000 2.415 118 L HA 0.619 4.962 4.340 0.005 0.000 0.268 118 L C -2.999 173.717 176.870 -0.256 0.000 0.984 118 L CA -1.866 52.872 54.840 -0.170 0.000 0.853 118 L CB 1.004 43.029 42.059 -0.056 0.000 1.215 118 L HN 0.311 nan 8.230 nan 0.000 0.419 119 P HA 0.127 nan 4.420 nan 0.000 0.273 119 P C -1.003 176.139 177.300 -0.264 0.000 1.250 119 P CA -0.304 62.581 63.100 -0.359 0.000 0.793 119 P CB 0.362 31.773 31.700 -0.481 0.000 1.011 120 K N 0.769 121.078 120.400 -0.152 0.000 2.466 120 K HA 0.179 4.502 4.320 0.005 0.000 0.278 120 K C -0.274 176.274 176.600 -0.087 0.000 1.048 120 K CA 0.725 56.958 56.287 -0.090 0.000 1.088 120 K CB -0.434 32.030 32.500 -0.060 0.000 0.884 120 K HN 0.381 nan 8.250 nan 0.000 0.478 121 S N 2.243 117.902 115.700 -0.069 0.000 2.547 121 S HA 0.133 4.606 4.470 0.005 0.000 0.281 121 S C -0.790 173.672 174.600 -0.231 0.000 1.118 121 S CA -0.988 57.133 58.200 -0.132 0.000 0.947 121 S CB 1.935 65.044 63.200 -0.150 0.000 1.053 121 S HN 0.618 nan 8.310 nan 0.000 0.482 122 E N 1.770 121.809 120.200 -0.269 0.000 2.338 122 E HA 0.398 4.750 4.350 0.005 0.000 0.272 122 E C -1.470 174.854 176.600 -0.460 0.000 1.029 122 E CA -0.076 56.185 56.400 -0.233 0.000 0.872 122 E CB 0.463 30.084 29.700 -0.131 0.000 1.015 122 E HN 0.454 nan 8.360 nan 0.000 0.417 123 F N 2.288 122.219 119.950 -0.031 0.000 2.577 123 F HA 0.389 4.918 4.527 0.004 0.000 0.318 123 F C -0.429 175.352 175.800 -0.032 0.000 1.065 123 F CA -0.896 57.084 58.000 -0.034 0.000 0.929 123 F CB 1.982 40.955 39.000 -0.045 0.000 1.237 123 F HN 0.133 nan 8.300 nan 0.000 0.468 124 V N 3.509 123.533 119.914 0.184 0.000 2.326 124 V HA 0.354 4.477 4.120 0.005 0.000 0.281 124 V C -0.564 175.579 176.094 0.082 0.000 1.015 124 V CA -0.789 61.565 62.300 0.090 0.000 0.823 124 V CB 1.390 33.241 31.823 0.047 0.000 1.009 124 V HN 0.503 nan 8.190 nan 0.000 0.436 125 V N 8.776 128.722 119.914 0.053 0.000 2.498 125 V HA 0.329 4.452 4.120 0.005 0.000 0.279 125 V C -1.448 174.651 176.094 0.010 0.000 1.048 125 V CA -1.130 61.181 62.300 0.018 0.000 0.967 125 V CB 1.614 33.436 31.823 -0.002 0.000 0.988 125 V HN 0.744 nan 8.190 nan 0.000 0.473 126 P HA 0.123 nan 4.420 nan 0.000 0.276 126 P C -0.418 176.881 177.300 -0.002 0.000 1.261 126 P CA -0.445 62.656 63.100 0.002 0.000 0.800 126 P CB 0.829 32.529 31.700 -0.001 0.000 1.066 127 D N 1.245 121.645 120.400 -0.000 0.000 2.885 127 D HA 0.012 4.655 4.640 0.005 0.000 0.234 127 D C 0.509 176.809 176.300 0.001 0.000 1.129 127 D CA -0.300 53.698 54.000 -0.003 0.000 0.991 127 D CB -0.903 39.896 40.800 -0.001 0.000 1.137 127 D HN 0.078 nan 8.370 nan 0.000 0.459 128 L N 2.091 123.315 121.223 0.001 0.000 3.062 128 L HA 0.018 4.361 4.340 0.005 0.000 0.264 128 L C -0.440 176.439 176.870 0.015 0.000 1.242 128 L CA 0.276 55.123 54.840 0.012 0.000 1.072 128 L CB -1.274 40.791 42.059 0.009 0.000 1.420 128 L HN 0.075 nan 8.230 nan 0.000 0.412 129 E N 0.268 120.470 120.200 0.004 0.000 6.122 129 E HA -0.204 4.149 4.350 0.005 0.000 0.406 129 E C -1.135 175.445 176.600 -0.033 0.000 0.703 129 E CA 1.139 57.536 56.400 -0.006 0.000 1.006 129 E CB -0.551 29.159 29.700 0.017 0.000 0.811 129 E HN 0.388 nan 8.360 nan 0.000 0.341 130 L N 4.662 125.840 121.223 -0.075 0.000 2.441 130 L HA 0.437 4.780 4.340 0.005 0.000 0.270 130 L C -2.051 174.680 176.870 -0.232 0.000 0.973 130 L CA -2.137 52.609 54.840 -0.157 0.000 0.842 130 L CB 1.901 43.870 42.059 -0.151 0.000 1.239 130 L HN 0.347 nan 8.230 nan 0.000 0.406 131 P HA 0.003 nan 4.420 nan 0.000 0.267 131 P C 0.827 177.841 177.300 -0.476 0.000 1.201 131 P CA -0.036 62.813 63.100 -0.419 0.000 0.775 131 P CB 0.793 32.094 31.700 -0.665 0.000 0.854 132 S N 2.123 117.692 115.700 -0.219 0.000 2.383 132 S HA -0.178 4.295 4.470 0.005 0.000 0.229 132 S C 1.749 176.280 174.600 -0.116 0.000 1.030 132 S CA 0.960 59.088 58.200 -0.119 0.000 1.002 132 S CB -1.283 61.916 63.200 -0.001 0.000 0.829 132 S HN 0.743 nan 8.310 nan 0.000 0.467 133 W N 1.106 122.410 121.300 0.007 0.000 2.421 133 W HA 0.103 4.766 4.660 0.004 0.000 0.270 133 W C 1.684 178.206 176.519 0.006 0.000 1.233 133 W CA 0.257 57.603 57.345 0.001 0.000 1.226 133 W CB -0.597 28.863 29.460 -0.001 0.000 1.121 133 W HN 0.319 nan 8.180 nan 0.000 0.579 134 L N 1.677 122.394 121.223 -0.844 0.000 2.316 134 L HA 0.086 4.429 4.340 0.005 0.000 0.207 134 L C 1.761 178.447 176.870 -0.306 0.000 1.070 134 L CA 1.818 56.213 54.840 -0.741 0.000 0.820 134 L CB -1.102 40.096 42.059 -1.436 0.000 0.992 134 L HN -0.108 nan 8.230 nan 0.000 0.466 135 T N 1.143 115.528 114.554 -0.282 0.000 3.658 135 T HA 0.067 4.419 4.350 0.005 0.000 0.250 135 T C -0.336 174.323 174.700 -0.068 0.000 1.060 135 T CA 0.326 62.340 62.100 -0.143 0.000 0.962 135 T CB -0.799 67.992 68.868 -0.129 0.000 1.075 135 T HN 0.433 nan 8.240 nan 0.000 0.610 136 T N -0.120 114.409 114.554 -0.042 0.000 3.159 136 T HA 0.588 4.941 4.350 0.005 0.000 0.343 136 T C 0.076 174.786 174.700 0.017 0.000 1.364 136 T CA -0.283 61.815 62.100 -0.003 0.000 1.102 136 T CB 1.368 70.237 68.868 0.001 0.000 1.263 136 T HN 0.469 nan 8.240 nan 0.000 0.477 137 G N 3.361 112.174 108.800 0.022 0.000 2.466 137 G HA2 -0.110 3.852 3.960 0.005 0.000 0.218 137 G HA3 -0.110 3.852 3.960 0.005 0.000 0.218 137 G C -1.486 173.438 174.900 0.040 0.000 1.237 137 G CA -0.743 44.367 45.100 0.018 0.000 0.954 137 G HN 0.811 nan 8.290 nan 0.000 0.580 138 N N 0.632 119.343 118.700 0.019 0.000 2.342 138 N HA 0.720 5.463 4.740 0.005 0.000 0.293 138 N C -0.815 174.810 175.510 0.192 0.000 1.026 138 N CA -0.192 52.918 53.050 0.100 0.000 0.857 138 N CB 1.790 40.337 38.487 0.100 0.000 1.256 138 N HN 0.626 nan 8.380 nan 0.000 0.484 139 S N 0.856 116.735 115.700 0.298 0.000 2.568 139 S HA 0.571 5.044 4.470 0.005 0.000 0.293 139 S C -0.340 174.469 174.600 0.349 0.000 1.089 139 S CA -0.689 57.738 58.200 0.378 0.000 0.945 139 S CB 2.350 65.688 63.200 0.230 0.000 1.077 139 S HN 0.418 nan 8.310 nan 0.000 0.485 140 R N 1.003 121.677 120.500 0.290 0.000 2.750 140 R HA 0.762 5.104 4.340 0.005 0.000 0.281 140 R C -1.631 174.685 176.300 0.026 0.000 0.972 140 R CA -0.572 55.534 56.100 0.010 0.000 0.912 140 R CB 1.482 31.549 30.300 -0.388 0.000 1.187 140 R HN 0.641 nan 8.270 nan 0.000 0.464 141 I N 1.269 121.834 120.570 -0.007 0.000 2.656 141 I HA 0.305 4.478 4.170 0.005 0.000 0.292 141 I C -1.439 174.674 176.117 -0.006 0.000 1.144 141 I CA -0.343 60.969 61.300 0.020 0.000 1.038 141 I CB 2.140 40.176 38.000 0.060 0.000 1.244 141 I HN 0.666 nan 8.210 nan 0.000 0.420 142 E N 5.025 125.224 120.200 -0.001 0.000 2.210 142 E HA 0.678 5.030 4.350 0.005 0.000 0.266 142 E C -1.594 175.014 176.600 0.013 0.000 0.883 142 E CA -0.570 55.825 56.400 -0.008 0.000 0.761 142 E CB 1.533 31.214 29.700 -0.031 0.000 1.156 142 E HN 0.510 nan 8.360 nan 0.000 0.412 143 S N 2.529 118.241 115.700 0.019 0.000 2.594 143 S HA 0.576 5.048 4.470 0.005 0.000 0.296 143 S C -0.912 173.698 174.600 0.017 0.000 1.124 143 S CA -0.824 57.393 58.200 0.029 0.000 1.011 143 S CB 1.502 64.732 63.200 0.050 0.000 1.016 143 S HN 0.273 nan 8.310 nan 0.000 0.485 144 V N 4.542 124.461 119.914 0.009 0.000 2.398 144 V HA 0.475 4.598 4.120 0.005 0.000 0.286 144 V C -0.271 175.822 176.094 -0.001 0.000 1.026 144 V CA -0.813 61.487 62.300 -0.000 0.000 0.868 144 V CB 1.531 33.348 31.823 -0.010 0.000 0.982 144 V HN 0.936 nan 8.190 nan 0.000 0.443 145 L N 5.563 126.785 121.223 -0.002 0.000 2.296 145 L HA 0.766 5.109 4.340 0.005 0.000 0.286 145 L C 0.059 176.926 176.870 -0.005 0.000 1.023 145 L CA 0.297 55.135 54.840 -0.004 0.000 0.812 145 L CB 1.644 43.698 42.059 -0.009 0.000 1.223 145 L HN 0.958 nan 8.230 nan 0.000 0.421 146 S N 2.492 118.187 115.700 -0.008 0.000 2.671 146 S HA 0.670 5.142 4.470 0.005 0.000 0.277 146 S C -0.907 173.694 174.600 0.002 0.000 1.165 146 S CA -0.730 57.468 58.200 -0.004 0.000 0.822 146 S CB 2.089 65.283 63.200 -0.011 0.000 1.150 146 S HN 0.539 nan 8.310 nan 0.000 0.479 147 S N 0.005 115.710 115.700 0.008 0.000 2.649 147 S HA 0.574 5.047 4.470 0.005 0.000 0.274 147 S C -0.518 174.090 174.600 0.013 0.000 1.176 147 S CA 0.024 58.234 58.200 0.016 0.000 0.988 147 S CB 0.540 63.759 63.200 0.032 0.000 1.071 147 S HN 1.760 nan 8.310 nan 0.000 0.478 148 S N 3.013 118.719 115.700 0.010 0.000 3.614 148 S HA -0.164 4.309 4.470 0.005 0.000 0.360 148 S C 1.225 175.826 174.600 0.003 0.000 1.023 148 S CA 1.402 59.607 58.200 0.008 0.000 1.114 148 S CB -1.816 61.393 63.200 0.015 0.000 0.907 148 S HN 2.332 nan 8.310 nan 0.000 0.470 149 G N -0.939 107.859 108.800 -0.003 0.000 2.179 149 G HA2 -0.321 3.642 3.960 0.005 0.000 0.260 149 G HA3 -0.321 3.642 3.960 0.005 0.000 0.260 149 G C -0.139 174.760 174.900 -0.002 0.000 0.977 149 G CA 0.721 45.818 45.100 -0.005 0.000 0.641 149 G HN 0.613 nan 8.290 nan 0.000 0.533 150 K N 0.323 120.724 120.400 0.002 0.000 2.234 150 K HA 0.596 4.919 4.320 0.005 0.000 0.277 150 K C 0.426 177.028 176.600 0.004 0.000 1.038 150 K CA -0.890 55.400 56.287 0.005 0.000 0.888 150 K CB 1.037 33.543 32.500 0.010 0.000 1.091 150 K HN 0.327 nan 8.250 nan 0.000 0.467 151 R N 3.825 124.326 120.500 0.002 0.000 2.446 151 R HA -0.009 4.334 4.340 0.005 0.000 0.314 151 R C 0.168 176.472 176.300 0.007 0.000 1.003 151 R CA 0.282 56.383 56.100 0.002 0.000 1.018 151 R CB 0.118 30.419 30.300 0.001 0.000 0.945 151 R HN 0.516 nan 8.270 nan 0.000 0.419 152 L N 3.023 124.250 121.223 0.006 0.000 2.362 152 L HA 0.440 4.783 4.340 0.005 0.000 0.204 152 L C 1.104 177.979 176.870 0.008 0.000 1.060 152 L CA 1.489 56.335 54.840 0.010 0.000 0.827 152 L CB -0.763 41.301 42.059 0.008 0.000 1.027 152 L HN 0.876 nan 8.230 nan 0.000 0.474 153 G N -2.237 106.566 108.800 0.004 0.000 2.645 153 G HA2 0.473 4.436 3.960 0.005 0.000 0.292 153 G HA3 0.473 4.436 3.960 0.005 0.000 0.292 153 G C -2.009 172.896 174.900 0.007 0.000 1.415 153 G CA -0.189 44.915 45.100 0.006 0.000 0.785 153 G HN -0.027 nan 8.290 nan 0.000 0.483 154 c N 0.506 119.115 118.600 0.015 0.000 3.050 154 c HA 0.685 5.258 4.570 0.005 0.000 0.416 154 c C -1.048 173.062 174.090 0.033 0.000 0.994 154 c CA -0.719 55.620 56.329 0.016 0.000 1.222 154 c CB -0.431 42.084 42.510 0.008 0.000 1.612 154 c HN 1.002 nan 8.230 nan 0.000 0.550 155 I N 3.286 123.877 120.570 0.035 0.000 2.865 155 I HA 0.753 4.925 4.170 0.005 0.000 0.302 155 I C -1.158 174.986 176.117 0.045 0.000 1.140 155 I CA -0.678 60.661 61.300 0.066 0.000 1.021 155 I CB 2.260 40.307 38.000 0.078 0.000 1.233 155 I HN 0.752 nan 8.210 nan 0.000 0.427 156 K N 5.424 125.855 120.400 0.051 0.000 2.426 156 K HA 0.779 5.101 4.320 0.005 0.000 0.254 156 K C -1.662 174.943 176.600 0.008 0.000 0.936 156 K CA -0.685 55.602 56.287 0.000 0.000 0.801 156 K CB 2.449 34.917 32.500 -0.053 0.000 1.139 156 K HN 0.736 nan 8.250 nan 0.000 0.424 157 I N 1.488 122.047 120.570 -0.018 0.000 2.740 157 I HA 0.601 4.773 4.170 0.005 0.000 0.303 157 I C -0.699 175.354 176.117 -0.108 0.000 1.044 157 I CA -1.298 59.957 61.300 -0.076 0.000 1.064 157 I CB 2.259 40.236 38.000 -0.038 0.000 1.249 157 I HN 0.843 nan 8.210 nan 0.000 0.433 158 A N 3.649 126.361 122.820 -0.180 0.000 2.343 158 A HA 0.976 5.299 4.320 0.005 0.000 0.316 158 A C -0.735 176.836 177.584 -0.021 0.000 1.104 158 A CA -0.377 51.615 52.037 -0.075 0.000 0.768 158 A CB 1.480 20.434 19.000 -0.077 0.000 1.213 158 A HN 0.951 nan 8.150 nan 0.000 0.456 159 A N 1.004 123.894 122.820 0.117 0.000 2.599 159 A HA 0.880 5.203 4.320 0.005 0.000 0.290 159 A C -0.607 177.084 177.584 0.179 0.000 1.101 159 A CA -0.440 51.718 52.037 0.203 0.000 0.674 159 A CB 1.091 20.261 19.000 0.284 0.000 1.277 159 A HN 1.209 nan 8.150 nan 0.000 0.419 160 S N 0.275 116.073 115.700 0.164 0.000 2.538 160 S HA 0.698 5.171 4.470 0.005 0.000 0.288 160 S C -1.084 173.568 174.600 0.087 0.000 1.108 160 S CA -0.590 57.681 58.200 0.119 0.000 0.971 160 S CB 1.199 64.463 63.200 0.107 0.000 1.041 160 S HN 0.535 nan 8.310 nan 0.000 0.483 161 L N 2.628 123.885 121.223 0.057 0.000 2.334 161 L HA 0.674 5.017 4.340 0.005 0.000 0.273 161 L C -0.082 176.794 176.870 0.010 0.000 1.013 161 L CA -0.479 54.377 54.840 0.026 0.000 0.816 161 L CB 1.200 43.259 42.059 0.001 0.000 1.278 161 L HN 0.766 nan 8.230 nan 0.000 0.431 162 K N 0.118 120.520 120.400 0.004 0.000 2.731 162 K HA 0.392 4.715 4.320 0.005 0.000 0.257 162 K C 0.711 177.307 176.600 -0.008 0.000 1.032 162 K CA -0.320 55.966 56.287 -0.001 0.000 0.983 162 K CB 1.209 33.715 32.500 0.011 0.000 1.248 162 K HN 0.705 nan 8.250 nan 0.000 0.484 163 G N 3.338 112.127 108.800 -0.019 0.000 2.564 163 G HA2 0.002 3.965 3.960 0.005 0.000 0.216 163 G HA3 0.002 3.965 3.960 0.005 0.000 0.216 163 G C 0.360 175.254 174.900 -0.010 0.000 1.124 163 G CA 1.387 46.476 45.100 -0.019 0.000 0.764 163 G HN 0.573 nan 8.290 nan 0.000 0.550 164 I N 0.000 120.567 120.570 -0.005 0.000 2.984 164 I HA 0.000 4.173 4.170 0.005 0.000 0.288 164 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 164 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 164 I HN 0.000 nan 8.210 nan 0.000 0.494