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 1qag_1_A DATA FIRST_RESID 31 DATA SEQUENCE DVQKKTFTKW INARFSKSGK PPINDXFTDL KDGRKLLDLL EGLTGTSLPK DATA SEQUENCE ERGSTRVHAL NNVNRVLQVL HQNNVELVNI GGTDIVDGNH KLTLGLLWSI DATA SEQUENCE ILHWQVKDVX KDVXSDLQQT NSEKILLSWV RQTTRPYSQV NVLNFTTSWT DATA SEQUENCE DGLAFNAVLH RHKPDLFSWD KVVKXSPIER LEHAFSKAQT YLGIEKLLDP DATA SEQUENCE EDVAVRLPDK KSIIXYLTSL FEVLPQ 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 31 D HA 0.000 nan 4.640 nan 0.000 0.175 31 D C 0.000 176.262 176.300 -0.063 0.000 2.045 31 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 31 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 32 V N 1.254 121.111 119.914 -0.095 0.000 2.426 32 V HA -0.031 4.089 4.120 -0.001 0.000 0.242 32 V C 2.032 178.022 176.094 -0.173 0.000 1.036 32 V CA 1.443 63.682 62.300 -0.100 0.000 1.044 32 V CB -0.309 31.462 31.823 -0.088 0.000 0.688 32 V HN 0.266 nan 8.190 nan 0.000 0.462 33 Q N -0.028 119.592 119.800 -0.300 0.000 2.308 33 Q HA -0.272 4.067 4.340 -0.001 0.000 0.209 33 Q C 2.191 177.824 176.000 -0.611 0.000 0.985 33 Q CA 1.455 56.861 55.803 -0.662 0.000 0.881 33 Q CB -0.144 28.086 28.738 -0.848 0.000 0.917 33 Q HN 0.559 nan 8.270 nan 0.000 0.443 34 K N 1.124 121.353 120.400 -0.285 0.000 1.975 34 K HA -0.128 4.191 4.320 -0.001 0.000 0.210 34 K C 1.932 178.465 176.600 -0.110 0.000 1.041 34 K CA 0.923 57.089 56.287 -0.202 0.000 0.942 34 K CB 0.099 32.495 32.500 -0.173 0.000 0.729 34 K HN -0.027 nan 8.250 nan 0.000 0.439 35 K N 0.036 120.387 120.400 -0.081 0.000 2.032 35 K HA -0.230 4.089 4.320 -0.001 0.000 0.218 35 K C 2.256 178.884 176.600 0.047 0.000 1.054 35 K CA 2.555 58.829 56.287 -0.021 0.000 0.941 35 K CB -0.606 31.884 32.500 -0.017 0.000 0.720 35 K HN 0.517 nan 8.250 nan 0.000 0.449 36 T N -0.798 113.797 114.554 0.068 0.000 2.777 36 T HA -0.126 4.224 4.350 -0.001 0.000 0.266 36 T C 1.902 176.825 174.700 0.371 0.000 1.040 36 T CA 0.992 63.207 62.100 0.191 0.000 1.141 36 T CB -0.351 68.633 68.868 0.194 0.000 0.868 36 T HN -0.025 nan 8.240 nan 0.000 0.444 37 F N 2.387 122.369 119.950 0.053 0.000 2.171 37 F HA 0.055 4.581 4.527 -0.001 0.000 0.300 37 F C 2.919 178.777 175.800 0.095 0.000 1.090 37 F CA 0.660 58.697 58.000 0.063 0.000 1.293 37 F CB -1.584 37.428 39.000 0.020 0.000 1.013 37 F HN 0.220 nan 8.300 nan 0.000 0.486 38 T N 0.007 114.694 114.554 0.222 0.000 2.674 38 T HA -0.198 4.151 4.350 -0.001 0.000 0.265 38 T C 2.075 176.850 174.700 0.126 0.000 1.039 38 T CA 1.513 63.679 62.100 0.109 0.000 1.150 38 T CB -0.199 68.681 68.868 0.020 0.000 0.864 38 T HN 0.160 nan 8.240 nan 0.000 0.427 39 K N -0.191 120.293 120.400 0.140 0.000 2.001 39 K HA -0.185 4.135 4.320 -0.001 0.000 0.214 39 K C 2.044 178.729 176.600 0.142 0.000 1.050 39 K CA 1.833 58.192 56.287 0.119 0.000 0.934 39 K CB -0.378 32.195 32.500 0.122 0.000 0.718 39 K HN 0.429 nan 8.250 nan 0.000 0.443 40 W N 1.717 123.018 121.300 0.003 0.000 2.302 40 W HA -0.268 4.392 4.660 -0.001 0.000 0.320 40 W C 1.937 178.371 176.519 -0.141 0.000 1.241 40 W CA 1.677 58.993 57.345 -0.049 0.000 1.264 40 W CB -0.377 29.056 29.460 -0.046 0.000 1.154 40 W HN 0.077 nan 8.180 nan 0.000 0.483 41 I N 1.026 121.767 120.570 0.285 0.000 2.179 41 I HA -0.388 3.781 4.170 -0.001 0.000 0.242 41 I C 2.100 177.930 176.117 -0.480 0.000 1.088 41 I CA 1.919 63.127 61.300 -0.154 0.000 1.357 41 I CB -0.574 37.391 38.000 -0.059 0.000 1.051 41 I HN 0.036 nan 8.210 nan 0.000 0.409 42 N N 1.087 119.687 118.700 -0.166 0.000 2.223 42 N HA -0.142 4.597 4.740 -0.001 0.000 0.185 42 N C 1.763 177.221 175.510 -0.087 0.000 1.016 42 N CA 1.410 54.438 53.050 -0.036 0.000 0.863 42 N CB -0.332 38.183 38.487 0.048 0.000 0.983 42 N HN 0.501 nan 8.380 nan 0.000 0.429 43 A N 1.435 124.146 122.820 -0.182 0.000 1.845 43 A HA -0.107 4.212 4.320 -0.001 0.000 0.215 43 A C 2.236 179.641 177.584 -0.298 0.000 1.195 43 A CA 1.110 53.020 52.037 -0.212 0.000 0.616 43 A CB -0.379 18.464 19.000 -0.261 0.000 0.832 43 A HN 0.044 nan 8.150 nan 0.000 0.443 44 R N -0.885 119.282 120.500 -0.555 0.000 2.113 44 R HA -0.152 4.188 4.340 -0.001 0.000 0.244 44 R C 1.778 177.930 176.300 -0.247 0.000 1.142 44 R CA 1.432 57.190 56.100 -0.570 0.000 0.953 44 R CB -1.322 28.432 30.300 -0.910 0.000 0.860 44 R HN 0.566 nan 8.270 nan 0.000 0.438 45 F N 0.692 120.524 119.950 -0.197 0.000 2.031 45 F HA -0.195 4.331 4.527 -0.001 0.000 0.295 45 F C 2.712 178.448 175.800 -0.105 0.000 1.133 45 F CA 1.537 59.461 58.000 -0.127 0.000 1.188 45 F CB -1.562 37.386 39.000 -0.088 0.000 0.974 45 F HN 0.152 nan 8.300 nan 0.000 0.473 46 S N 0.209 115.983 115.700 0.123 0.000 2.380 46 S HA -0.273 4.196 4.470 -0.001 0.000 0.229 46 S C 1.840 176.441 174.600 0.001 0.000 1.043 46 S CA 1.493 59.716 58.200 0.039 0.000 1.038 46 S CB -0.891 62.318 63.200 0.014 0.000 0.872 46 S HN 0.408 nan 8.310 nan 0.000 0.456 47 K N 1.510 121.892 120.400 -0.031 0.000 2.585 47 K HA 0.038 4.357 4.320 -0.001 0.000 0.194 47 K C 0.536 177.114 176.600 -0.036 0.000 1.037 47 K CA 0.966 57.224 56.287 -0.050 0.000 0.964 47 K CB -0.223 32.221 32.500 -0.094 0.000 0.787 47 K HN 0.686 nan 8.250 nan 0.000 0.488 48 S N -1.754 113.938 115.700 -0.013 0.000 2.977 48 S HA 0.268 4.737 4.470 -0.001 0.000 0.250 48 S C 0.801 175.395 174.600 -0.010 0.000 1.005 48 S CA -0.205 57.989 58.200 -0.010 0.000 1.081 48 S CB 0.899 64.096 63.200 -0.004 0.000 1.018 48 S HN 0.318 nan 8.310 nan 0.000 0.539 49 G N 1.600 110.392 108.800 -0.013 0.000 2.196 49 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.268 49 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.268 49 G C -0.106 174.768 174.900 -0.044 0.000 0.975 49 G CA 0.687 45.772 45.100 -0.025 0.000 0.648 49 G HN 0.632 nan 8.290 nan 0.000 0.538 50 K N 1.056 121.428 120.400 -0.046 0.000 2.130 50 K HA 0.538 4.857 4.320 -0.001 0.000 0.268 50 K C -2.446 174.066 176.600 -0.147 0.000 0.983 50 K CA -2.146 54.056 56.287 -0.141 0.000 0.893 50 K CB 1.383 33.743 32.500 -0.233 0.000 1.066 50 K HN -0.002 nan 8.250 nan 0.000 0.450 51 P HA 0.035 nan 4.420 nan 0.000 0.268 51 P C -2.432 174.800 177.300 -0.114 0.000 1.208 51 P CA -0.863 62.156 63.100 -0.134 0.000 0.777 51 P CB -0.054 31.565 31.700 -0.136 0.000 0.875 52 P HA 0.362 nan 4.420 nan 0.000 0.284 52 P C -0.603 176.755 177.300 0.098 0.000 1.292 52 P CA -0.411 62.774 63.100 0.141 0.000 0.800 52 P CB 0.655 32.417 31.700 0.102 0.000 1.188 53 I N -3.183 117.478 120.570 0.152 0.000 2.797 53 I HA 0.494 4.663 4.170 -0.001 0.000 0.307 53 I C 0.719 176.873 176.117 0.062 0.000 1.033 53 I CA -0.796 60.565 61.300 0.101 0.000 1.071 53 I CB 1.813 39.900 38.000 0.145 0.000 1.255 53 I HN 0.154 nan 8.210 nan 0.000 0.445 54 N N 0.707 119.429 118.700 0.038 0.000 2.335 54 N HA 0.010 4.750 4.740 -0.001 0.000 0.197 54 N C 0.221 175.731 175.510 0.000 0.000 1.045 54 N CA 0.370 53.432 53.050 0.020 0.000 0.928 54 N CB 0.333 38.831 38.487 0.019 0.000 1.118 54 N HN 0.780 nan 8.380 nan 0.000 0.471 58 T N -2.112 112.566 114.554 0.207 0.000 3.606 58 T HA 0.029 4.378 4.350 -0.001 0.000 0.215 58 T C 0.858 175.625 174.700 0.111 0.000 0.899 58 T CA 0.368 62.558 62.100 0.149 0.000 1.057 58 T CB 0.073 69.011 68.868 0.116 0.000 1.109 58 T HN -0.158 nan 8.240 nan 0.000 0.341 59 D N 1.945 122.397 120.400 0.086 0.000 2.357 59 D HA -0.010 4.629 4.640 -0.001 0.000 0.216 59 D C 1.649 178.003 176.300 0.091 0.000 0.973 59 D CA 0.647 54.692 54.000 0.074 0.000 0.912 59 D CB -0.109 40.731 40.800 0.066 0.000 0.900 59 D HN 0.277 nan 8.370 nan 0.000 0.501 60 L N -0.091 121.199 121.223 0.111 0.000 2.375 60 L HA 0.028 4.367 4.340 -0.001 0.000 0.215 60 L C 2.076 179.014 176.870 0.113 0.000 1.108 60 L CA 0.449 55.363 54.840 0.123 0.000 0.830 60 L CB -0.016 42.128 42.059 0.142 0.000 0.959 60 L HN 0.003 nan 8.230 nan 0.000 0.457 61 K N 0.860 121.328 120.400 0.113 0.000 2.001 61 K HA -0.238 4.082 4.320 -0.001 0.000 0.214 61 K C 1.448 178.094 176.600 0.077 0.000 1.050 61 K CA 2.107 58.453 56.287 0.098 0.000 0.934 61 K CB -0.383 32.175 32.500 0.096 0.000 0.718 61 K HN 0.382 nan 8.250 nan 0.000 0.443 62 D N -0.687 119.754 120.400 0.068 0.000 2.411 62 D HA -0.098 4.541 4.640 -0.001 0.000 0.226 62 D C 1.179 177.513 176.300 0.058 0.000 0.988 62 D CA 1.193 55.229 54.000 0.060 0.000 0.938 62 D CB -0.368 40.463 40.800 0.052 0.000 0.883 62 D HN 0.477 nan 8.370 nan 0.000 0.525 63 G N 0.476 109.312 108.800 0.061 0.000 2.328 63 G HA2 -0.485 3.474 3.960 -0.001 0.000 0.256 63 G HA3 -0.485 3.474 3.960 -0.001 0.000 0.256 63 G C 1.327 176.254 174.900 0.045 0.000 1.014 63 G CA 0.481 45.614 45.100 0.054 0.000 0.620 63 G HN 0.469 nan 8.290 nan 0.000 0.530 64 R N 0.213 120.734 120.500 0.035 0.000 2.103 64 R HA -0.079 4.261 4.340 -0.001 0.000 0.234 64 R C 2.552 178.863 176.300 0.019 0.000 1.132 64 R CA 1.700 57.808 56.100 0.013 0.000 0.925 64 R CB -0.393 29.904 30.300 -0.005 0.000 0.842 64 R HN 0.240 nan 8.270 nan 0.000 0.430 65 K N 1.082 121.503 120.400 0.035 0.000 2.034 65 K HA -0.164 4.155 4.320 -0.001 0.000 0.214 65 K C 2.180 178.898 176.600 0.197 0.000 1.051 65 K CA 1.467 57.807 56.287 0.089 0.000 0.931 65 K CB -0.698 31.893 32.500 0.151 0.000 0.715 65 K HN 0.201 nan 8.250 nan 0.000 0.446 66 L N 0.561 121.871 121.223 0.144 0.000 2.191 66 L HA -0.146 4.193 4.340 -0.001 0.000 0.212 66 L C 2.367 179.271 176.870 0.058 0.000 1.103 66 L CA 0.658 55.563 54.840 0.107 0.000 0.769 66 L CB -0.232 41.870 42.059 0.072 0.000 0.908 66 L HN 0.125 nan 8.230 nan 0.000 0.438 67 L N -0.904 120.345 121.223 0.044 0.000 2.109 67 L HA -0.191 4.149 4.340 -0.001 0.000 0.207 67 L C 2.113 178.989 176.870 0.010 0.000 1.086 67 L CA 0.925 55.772 54.840 0.011 0.000 0.760 67 L CB -0.410 41.652 42.059 0.005 0.000 0.910 67 L HN 0.300 nan 8.230 nan 0.000 0.437 68 D N -0.028 120.396 120.400 0.041 0.000 2.075 68 D HA -0.204 4.435 4.640 -0.001 0.000 0.196 68 D C 2.006 178.376 176.300 0.115 0.000 0.985 68 D CA 0.980 55.009 54.000 0.049 0.000 0.834 68 D CB -0.423 40.370 40.800 -0.011 0.000 0.987 68 D HN 0.058 nan 8.370 nan 0.000 0.452 69 L N 0.742 122.124 121.223 0.265 0.000 2.058 69 L HA -0.257 4.082 4.340 -0.001 0.000 0.226 69 L C 2.285 179.092 176.870 -0.106 0.000 1.089 69 L CA 1.696 56.599 54.840 0.105 0.000 0.799 69 L CB -0.607 41.465 42.059 0.022 0.000 0.900 69 L HN 0.066 nan 8.230 nan 0.000 0.442 70 L N -1.225 119.914 121.223 -0.139 0.000 2.141 70 L HA -0.179 4.161 4.340 -0.001 0.000 0.209 70 L C 2.489 179.231 176.870 -0.212 0.000 1.094 70 L CA 1.291 55.962 54.840 -0.282 0.000 0.763 70 L CB -0.518 41.411 42.059 -0.217 0.000 0.908 70 L HN 0.375 nan 8.230 nan 0.000 0.437 71 E N -0.014 120.124 120.200 -0.103 0.000 2.017 71 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 71 E C 2.205 178.761 176.600 -0.074 0.000 0.997 71 E CA 1.174 57.535 56.400 -0.066 0.000 0.804 71 E CB -0.309 29.370 29.700 -0.035 0.000 0.757 71 E HN 0.497 nan 8.360 nan 0.000 0.448 72 G N 0.971 109.733 108.800 -0.064 0.000 2.440 72 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.218 72 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.218 72 G C 1.568 176.401 174.900 -0.111 0.000 1.154 72 G CA 0.658 45.720 45.100 -0.063 0.000 0.767 72 G HN 0.139 nan 8.290 nan 0.000 0.552 73 L N 0.872 121.968 121.223 -0.213 0.000 2.079 73 L HA -0.074 4.266 4.340 -0.001 0.000 0.210 73 L C 3.117 179.861 176.870 -0.209 0.000 1.081 73 L CA 1.851 56.490 54.840 -0.334 0.000 0.752 73 L CB -0.272 41.331 42.059 -0.760 0.000 0.896 73 L HN 0.472 nan 8.230 nan 0.000 0.433 74 T N -4.751 109.714 114.554 -0.149 0.000 3.040 74 T HA 0.234 4.584 4.350 -0.001 0.000 0.250 74 T C 1.346 176.072 174.700 0.044 0.000 1.058 74 T CA 0.320 62.444 62.100 0.039 0.000 0.988 74 T CB 0.497 69.403 68.868 0.063 0.000 0.993 74 T HN 0.384 nan 8.240 nan 0.000 0.519 75 G N 1.550 110.351 108.800 0.001 0.000 2.249 75 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.273 75 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.273 75 G C 0.023 174.930 174.900 0.012 0.000 1.036 75 G CA 0.392 45.497 45.100 0.008 0.000 0.824 75 G HN 0.773 nan 8.290 nan 0.000 0.504 76 T N -0.798 113.759 114.554 0.005 0.000 2.926 76 T HA 0.691 5.040 4.350 -0.001 0.000 0.289 76 T C -0.041 174.657 174.700 -0.002 0.000 1.054 76 T CA -0.119 61.986 62.100 0.009 0.000 1.015 76 T CB 2.072 70.953 68.868 0.021 0.000 1.167 76 T HN 0.292 nan 8.240 nan 0.000 0.526 77 S N 1.003 116.704 115.700 0.000 0.000 2.437 77 S HA 0.667 5.136 4.470 -0.001 0.000 0.305 77 S C -0.909 173.689 174.600 -0.003 0.000 1.109 77 S CA -0.730 57.467 58.200 -0.005 0.000 1.099 77 S CB -0.177 63.020 63.200 -0.004 0.000 1.004 77 S HN 0.421 nan 8.310 nan 0.000 0.475 78 L N 5.639 126.857 121.223 -0.008 0.000 2.362 78 L HA 0.495 4.834 4.340 -0.001 0.000 0.275 78 L C -2.222 174.644 176.870 -0.007 0.000 0.998 78 L CA -2.314 52.522 54.840 -0.006 0.000 0.820 78 L CB 1.727 43.780 42.059 -0.009 0.000 1.270 78 L HN 0.442 nan 8.230 nan 0.000 0.415 79 P HA 0.102 nan 4.420 nan 0.000 0.266 79 P C -1.087 176.210 177.300 -0.005 0.000 1.195 79 P CA -0.153 62.945 63.100 -0.004 0.000 0.768 79 P CB 0.558 32.260 31.700 0.003 0.000 0.838 80 K N 1.739 122.131 120.400 -0.014 0.000 2.471 80 K HA 0.247 4.567 4.320 -0.001 0.000 0.252 80 K C -0.756 175.825 176.600 -0.032 0.000 0.938 80 K CA -0.463 55.814 56.287 -0.017 0.000 0.796 80 K CB 1.262 33.747 32.500 -0.025 0.000 1.161 80 K HN 0.322 nan 8.250 nan 0.000 0.425 81 E N 3.771 123.954 120.200 -0.028 0.000 2.259 81 E HA 0.083 4.433 4.350 -0.001 0.000 0.281 81 E C 0.618 177.130 176.600 -0.148 0.000 1.037 81 E CA -0.335 56.013 56.400 -0.087 0.000 0.854 81 E CB 1.115 30.808 29.700 -0.011 0.000 1.051 81 E HN 0.572 nan 8.360 nan 0.000 0.409 82 R N 2.576 122.952 120.500 -0.207 0.000 2.240 82 R HA 0.042 4.381 4.340 -0.001 0.000 0.203 82 R C 0.709 176.887 176.300 -0.203 0.000 1.011 82 R CA 0.268 56.267 56.100 -0.169 0.000 1.007 82 R CB -0.054 30.172 30.300 -0.124 0.000 0.911 82 R HN 0.351 nan 8.270 nan 0.000 0.468 83 G N 1.318 109.854 108.800 -0.441 0.000 2.441 83 G HA2 0.119 4.078 3.960 -0.001 0.000 0.243 83 G HA3 0.119 4.078 3.960 -0.001 0.000 0.243 83 G C -0.186 174.740 174.900 0.042 0.000 1.281 83 G CA -0.386 44.567 45.100 -0.246 0.000 0.854 83 G HN 0.344 nan 8.290 nan 0.000 0.560 84 S N 0.079 115.829 115.700 0.083 0.000 3.548 84 S HA 0.476 4.945 4.470 -0.001 0.000 0.195 84 S C 0.227 174.891 174.600 0.107 0.000 1.432 84 S CA -0.288 57.964 58.200 0.085 0.000 1.087 84 S CB -0.063 63.163 63.200 0.042 0.000 1.337 84 S HN 1.012 nan 8.310 nan 0.000 0.505 85 T N -1.942 112.708 114.554 0.160 0.000 2.993 85 T HA 0.523 4.872 4.350 -0.001 0.000 0.312 85 T C 0.525 175.240 174.700 0.025 0.000 1.115 85 T CA -1.066 61.082 62.100 0.079 0.000 1.027 85 T CB 1.871 70.775 68.868 0.059 0.000 1.116 85 T HN 0.172 nan 8.240 nan 0.000 0.464 86 R N 1.362 121.865 120.500 0.004 0.000 2.270 86 R HA -0.255 4.084 4.340 -0.001 0.000 0.260 86 R C 1.995 178.264 176.300 -0.051 0.000 1.127 86 R CA 2.774 58.867 56.100 -0.011 0.000 0.969 86 R CB -1.464 28.827 30.300 -0.016 0.000 0.918 86 R HN 0.723 nan 8.270 nan 0.000 0.455 87 V N -0.345 119.484 119.914 -0.142 0.000 2.231 87 V HA -0.356 3.763 4.120 -0.001 0.000 0.250 87 V C 2.275 178.247 176.094 -0.203 0.000 1.058 87 V CA 2.380 64.541 62.300 -0.230 0.000 1.022 87 V CB -1.063 30.511 31.823 -0.415 0.000 0.640 87 V HN 0.470 nan 8.190 nan 0.000 0.445 88 H N 0.554 119.631 119.070 0.012 0.000 2.387 88 H HA -0.040 4.515 4.556 -0.001 0.000 0.299 88 H C 2.443 177.779 175.328 0.014 0.000 1.090 88 H CA 1.753 57.808 56.048 0.011 0.000 1.332 88 H CB -0.715 29.052 29.762 0.009 0.000 1.386 88 H HN 0.499 nan 8.280 nan 0.000 0.516 89 A N 1.424 124.312 122.820 0.112 0.000 1.865 89 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 89 A C 2.750 180.366 177.584 0.055 0.000 1.191 89 A CA 1.527 53.609 52.037 0.075 0.000 0.623 89 A CB -1.028 18.006 19.000 0.057 0.000 0.826 89 A HN 0.290 nan 8.150 nan 0.000 0.444 90 L N -0.255 120.988 121.223 0.032 0.000 2.042 90 L HA -0.236 4.104 4.340 -0.001 0.000 0.210 90 L C 2.487 179.376 176.870 0.032 0.000 1.076 90 L CA 1.374 56.229 54.840 0.025 0.000 0.749 90 L CB -0.784 41.279 42.059 0.007 0.000 0.893 90 L HN 0.420 nan 8.230 nan 0.000 0.432 91 N N 0.215 118.938 118.700 0.038 0.000 2.043 91 N HA -0.187 4.553 4.740 -0.001 0.000 0.193 91 N C 1.653 177.195 175.510 0.053 0.000 1.037 91 N CA 1.485 54.567 53.050 0.053 0.000 0.851 91 N CB -0.404 38.139 38.487 0.092 0.000 1.027 91 N HN 0.383 nan 8.380 nan 0.000 0.422 92 N N 0.967 119.704 118.700 0.062 0.000 2.039 92 N HA -0.092 4.648 4.740 -0.001 0.000 0.193 92 N C 1.960 177.490 175.510 0.034 0.000 1.044 92 N CA 0.688 53.766 53.050 0.046 0.000 0.847 92 N CB -0.751 37.766 38.487 0.049 0.000 1.030 92 N HN 0.000 nan 8.380 nan 0.000 0.422 93 V N 2.335 122.272 119.914 0.038 0.000 2.568 93 V HA -0.200 3.920 4.120 -0.001 0.000 0.253 93 V C 1.865 177.970 176.094 0.019 0.000 1.072 93 V CA 1.297 63.616 62.300 0.032 0.000 1.084 93 V CB -0.506 31.342 31.823 0.042 0.000 0.676 93 V HN 0.317 nan 8.190 nan 0.000 0.469 94 N N 0.061 118.775 118.700 0.024 0.000 2.171 94 N HA -0.129 4.610 4.740 -0.001 0.000 0.184 94 N C 1.995 177.507 175.510 0.004 0.000 1.021 94 N CA 1.223 54.285 53.050 0.021 0.000 0.854 94 N CB -0.340 38.166 38.487 0.032 0.000 0.994 94 N HN 0.432 nan 8.380 nan 0.000 0.426 95 R N 0.816 121.321 120.500 0.009 0.000 2.091 95 R HA -0.059 4.281 4.340 -0.001 0.000 0.238 95 R C 2.028 178.314 176.300 -0.023 0.000 1.136 95 R CA 0.899 57.000 56.100 0.002 0.000 0.959 95 R CB -0.250 30.056 30.300 0.010 0.000 0.856 95 R HN -0.044 nan 8.270 nan 0.000 0.437 96 V N 1.319 121.219 119.914 -0.023 0.000 2.214 96 V HA -0.328 3.791 4.120 -0.001 0.000 0.247 96 V C 2.335 178.370 176.094 -0.098 0.000 1.051 96 V CA 2.208 64.484 62.300 -0.040 0.000 1.003 96 V CB -0.530 31.283 31.823 -0.017 0.000 0.635 96 V HN 0.347 nan 8.190 nan 0.000 0.447 97 L N -0.729 120.415 121.223 -0.131 0.000 2.043 97 L HA -0.294 4.046 4.340 -0.001 0.000 0.212 97 L C 2.616 179.152 176.870 -0.558 0.000 1.075 97 L CA 1.902 56.543 54.840 -0.331 0.000 0.752 97 L CB -0.719 41.224 42.059 -0.194 0.000 0.891 97 L HN 0.362 nan 8.230 nan 0.000 0.432 98 Q N -0.040 119.629 119.800 -0.218 0.000 2.014 98 Q HA -0.205 4.135 4.340 -0.001 0.000 0.207 98 Q C 2.189 178.144 176.000 -0.075 0.000 0.993 98 Q CA 2.403 58.160 55.803 -0.077 0.000 0.850 98 Q CB -0.430 28.312 28.738 0.007 0.000 0.916 98 Q HN 0.322 nan 8.270 nan 0.000 0.417 99 V N 0.543 120.423 119.914 -0.058 0.000 2.231 99 V HA -0.337 3.782 4.120 -0.001 0.000 0.248 99 V C 2.326 178.433 176.094 0.021 0.000 1.054 99 V CA 2.188 64.492 62.300 0.006 0.000 1.015 99 V CB -0.939 30.894 31.823 0.017 0.000 0.638 99 V HN 0.421 nan 8.190 nan 0.000 0.444 100 L N -0.676 120.527 121.223 -0.033 0.000 2.034 100 L HA -0.292 4.047 4.340 -0.001 0.000 0.217 100 L C 2.699 179.567 176.870 -0.003 0.000 1.077 100 L CA 2.087 56.925 54.840 -0.004 0.000 0.769 100 L CB -1.291 40.726 42.059 -0.071 0.000 0.890 100 L HN 0.434 nan 8.230 nan 0.000 0.435 101 H N -0.170 118.903 119.070 0.005 0.000 2.319 101 H HA -0.227 4.329 4.556 -0.001 0.000 0.297 101 H C 2.363 177.680 175.328 -0.017 0.000 1.097 101 H CA 1.629 57.670 56.048 -0.012 0.000 1.285 101 H CB -0.553 29.212 29.762 0.004 0.000 1.368 101 H HN 0.409 nan 8.280 nan 0.000 0.495 102 Q N 0.138 120.010 119.800 0.119 0.000 2.197 102 Q HA -0.102 4.237 4.340 -0.001 0.000 0.207 102 Q C 1.203 177.225 176.000 0.037 0.000 0.984 102 Q CA 1.093 56.940 55.803 0.073 0.000 0.869 102 Q CB 0.096 28.876 28.738 0.070 0.000 0.906 102 Q HN 0.381 nan 8.270 nan 0.000 0.426 103 N N 0.511 119.213 118.700 0.004 0.000 2.313 103 N HA 0.020 4.759 4.740 -0.001 0.000 0.207 103 N C -0.655 174.725 175.510 -0.217 0.000 1.141 103 N CA 0.148 53.135 53.050 -0.106 0.000 0.830 103 N CB 0.308 38.680 38.487 -0.191 0.000 1.008 103 N HN 0.258 nan 8.380 nan 0.000 0.481 104 N N 0.103 118.745 118.700 -0.097 0.000 2.758 104 N HA -0.144 4.595 4.740 -0.001 0.000 0.248 104 N C -1.102 174.325 175.510 -0.138 0.000 1.076 104 N CA 0.340 53.343 53.050 -0.079 0.000 0.696 104 N CB -1.013 37.444 38.487 -0.050 0.000 0.979 104 N HN -0.044 nan 8.380 nan 0.000 0.550 105 V N 1.255 121.089 119.914 -0.133 0.000 2.315 105 V HA 0.159 4.279 4.120 -0.001 0.000 0.265 105 V C -0.021 176.121 176.094 0.081 0.000 1.019 105 V CA -0.597 61.631 62.300 -0.121 0.000 0.824 105 V CB 1.229 32.894 31.823 -0.264 0.000 1.072 105 V HN 0.165 nan 8.190 nan 0.000 0.448 106 E N 3.794 124.052 120.200 0.096 0.000 2.319 106 E HA 0.629 4.978 4.350 -0.001 0.000 0.268 106 E C -0.739 175.940 176.600 0.131 0.000 1.050 106 E CA -0.654 55.836 56.400 0.150 0.000 0.878 106 E CB 1.155 30.849 29.700 -0.011 0.000 1.066 106 E HN 0.165 nan 8.360 nan 0.000 0.406 107 L N 2.562 123.893 121.223 0.180 0.000 2.334 107 L HA 0.268 4.607 4.340 -0.001 0.000 0.276 107 L C 1.181 178.105 176.870 0.090 0.000 1.014 107 L CA -0.940 53.980 54.840 0.134 0.000 0.815 107 L CB 1.318 43.469 42.059 0.154 0.000 1.268 107 L HN 0.716 nan 8.230 nan 0.000 0.428 108 V N 2.344 122.304 119.914 0.076 0.000 2.270 108 V HA -0.151 3.968 4.120 -0.001 0.000 0.196 108 V C 0.955 177.079 176.094 0.050 0.000 0.926 108 V CA 0.950 63.282 62.300 0.054 0.000 1.068 108 V CB -0.637 31.218 31.823 0.055 0.000 0.681 108 V HN 0.919 nan 8.190 nan 0.000 0.475 109 N N 0.762 119.492 118.700 0.049 0.000 3.331 109 N HA 0.437 5.176 4.740 -0.001 0.000 0.303 109 N C -0.808 174.733 175.510 0.052 0.000 1.326 109 N CA -0.086 52.989 53.050 0.042 0.000 1.207 109 N CB -0.753 37.753 38.487 0.031 0.000 1.477 109 N HN 0.615 nan 8.380 nan 0.000 0.541 110 I N 0.090 120.700 120.570 0.067 0.000 2.582 110 I HA 0.632 4.801 4.170 -0.001 0.000 0.292 110 I C 0.310 176.475 176.117 0.080 0.000 1.066 110 I CA -1.040 60.304 61.300 0.074 0.000 1.053 110 I CB 2.326 40.379 38.000 0.090 0.000 1.241 110 I HN 0.253 nan 8.210 nan 0.000 0.421 111 G N 2.252 111.092 108.800 0.067 0.000 2.692 111 G HA2 0.481 4.441 3.960 -0.001 0.000 0.291 111 G HA3 0.481 4.441 3.960 -0.001 0.000 0.291 111 G C 0.484 175.416 174.900 0.053 0.000 1.423 111 G CA -0.049 45.091 45.100 0.065 0.000 0.843 111 G HN 0.787 nan 8.290 nan 0.000 0.486 112 G N 0.376 109.206 108.800 0.049 0.000 2.833 112 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.226 112 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.226 112 G C 1.993 176.917 174.900 0.040 0.000 1.228 112 G CA 3.342 48.467 45.100 0.042 0.000 0.779 112 G HN 1.481 nan 8.290 nan 0.000 0.651 113 T N 0.221 114.793 114.554 0.032 0.000 2.680 113 T HA -0.233 4.117 4.350 -0.001 0.000 0.268 113 T C 1.796 176.514 174.700 0.029 0.000 1.033 113 T CA 1.891 64.006 62.100 0.026 0.000 1.152 113 T CB -0.604 68.275 68.868 0.017 0.000 0.859 113 T HN 0.358 nan 8.240 nan 0.000 0.452 114 D N 1.317 121.737 120.400 0.033 0.000 2.127 114 D HA -0.105 4.534 4.640 -0.001 0.000 0.190 114 D C 2.183 178.512 176.300 0.049 0.000 1.000 114 D CA 1.265 55.285 54.000 0.034 0.000 0.839 114 D CB -0.224 40.601 40.800 0.042 0.000 0.955 114 D HN 0.311 nan 8.370 nan 0.000 0.446 115 I N 0.975 121.584 120.570 0.065 0.000 2.233 115 I HA -0.158 4.011 4.170 -0.001 0.000 0.243 115 I C 2.679 178.845 176.117 0.082 0.000 1.093 115 I CA 0.585 61.938 61.300 0.088 0.000 1.380 115 I CB -1.334 36.718 38.000 0.088 0.000 1.067 115 I HN -0.105 nan 8.210 nan 0.000 0.413 116 V N 1.082 121.033 119.914 0.062 0.000 2.568 116 V HA -0.242 3.878 4.120 -0.001 0.000 0.253 116 V C 1.813 177.938 176.094 0.052 0.000 1.072 116 V CA 1.735 64.069 62.300 0.056 0.000 1.084 116 V CB -0.691 31.156 31.823 0.041 0.000 0.676 116 V HN 0.366 nan 8.190 nan 0.000 0.469 117 D N -0.431 119.994 120.400 0.043 0.000 2.354 117 D HA 0.202 4.841 4.640 -0.001 0.000 0.209 117 D C 1.709 178.027 176.300 0.030 0.000 1.015 117 D CA 1.127 55.143 54.000 0.027 0.000 0.867 117 D CB 0.818 41.622 40.800 0.006 0.000 0.933 117 D HN 0.533 nan 8.370 nan 0.000 0.520 118 G N 2.177 111.013 108.800 0.060 0.000 2.140 118 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.211 118 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.211 118 G C 0.055 174.954 174.900 -0.001 0.000 1.013 118 G CA -0.134 45.021 45.100 0.092 0.000 0.705 118 G HN 0.407 nan 8.290 nan 0.000 0.508 119 N N 0.292 118.977 118.700 -0.024 0.000 2.406 119 N HA 0.133 4.873 4.740 -0.001 0.000 0.274 119 N C 1.791 177.243 175.510 -0.096 0.000 1.249 119 N CA -0.354 52.634 53.050 -0.103 0.000 0.951 119 N CB 0.270 38.730 38.487 -0.045 0.000 1.241 119 N HN 0.331 nan 8.380 nan 0.000 0.485 120 H N 2.795 121.599 119.070 -0.443 0.000 2.296 120 H HA -0.245 4.311 4.556 -0.001 0.000 0.291 120 H C 1.830 176.962 175.328 -0.326 0.000 1.074 120 H CA 1.364 56.878 56.048 -0.889 0.000 1.176 120 H CB -0.294 28.922 29.762 -0.911 0.000 1.357 120 H HN 0.552 nan 8.280 nan 0.000 0.520 121 K N 0.789 121.163 120.400 -0.042 0.000 2.071 121 K HA -0.194 4.125 4.320 -0.001 0.000 0.217 121 K C 2.317 178.960 176.600 0.072 0.000 1.054 121 K CA 1.889 58.186 56.287 0.016 0.000 0.937 121 K CB -0.569 31.927 32.500 -0.006 0.000 0.719 121 K HN 0.263 nan 8.250 nan 0.000 0.454 122 L N 0.045 121.306 121.223 0.063 0.000 2.240 122 L HA -0.099 4.240 4.340 -0.001 0.000 0.211 122 L C 2.399 179.364 176.870 0.159 0.000 1.106 122 L CA 0.965 55.867 54.840 0.102 0.000 0.793 122 L CB -0.446 41.655 42.059 0.070 0.000 0.927 122 L HN 0.230 nan 8.230 nan 0.000 0.446 123 T N 0.609 115.282 114.554 0.198 0.000 2.708 123 T HA -0.153 4.196 4.350 -0.001 0.000 0.266 123 T C 2.000 176.900 174.700 0.333 0.000 1.037 123 T CA 1.217 63.489 62.100 0.286 0.000 1.146 123 T CB -0.173 68.963 68.868 0.446 0.000 0.865 123 T HN 0.176 nan 8.240 nan 0.000 0.435 124 L N 0.651 122.117 121.223 0.404 0.000 1.976 124 L HA -0.025 4.314 4.340 -0.001 0.000 0.209 124 L C 3.112 180.237 176.870 0.424 0.000 1.071 124 L CA 1.538 56.644 54.840 0.443 0.000 0.746 124 L CB -1.337 40.923 42.059 0.334 0.000 0.890 124 L HN 0.359 nan 8.230 nan 0.000 0.432 125 G N 0.384 109.370 108.800 0.310 0.000 2.550 125 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.222 125 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.222 125 G C 1.601 176.667 174.900 0.276 0.000 1.113 125 G CA 1.392 46.665 45.100 0.289 0.000 0.748 125 G HN 0.300 nan 8.290 nan 0.000 0.585 126 L N -0.289 121.066 121.223 0.220 0.000 2.049 126 L HA 0.280 4.619 4.340 -0.001 0.000 0.203 126 L C 2.610 179.543 176.870 0.105 0.000 1.074 126 L CA 1.110 56.040 54.840 0.149 0.000 0.749 126 L CB -0.439 41.697 42.059 0.128 0.000 0.907 126 L HN 0.188 nan 8.230 nan 0.000 0.439 127 L N -0.728 120.570 121.223 0.124 0.000 1.971 127 L HA -0.311 4.028 4.340 -0.001 0.000 0.215 127 L C 2.542 179.284 176.870 -0.213 0.000 1.072 127 L CA 2.255 57.083 54.840 -0.020 0.000 0.758 127 L CB -0.726 41.361 42.059 0.046 0.000 0.889 127 L HN 0.672 nan 8.230 nan 0.000 0.433 128 W N 0.733 121.875 121.300 -0.263 0.000 2.308 128 W HA -0.327 4.332 4.660 -0.001 0.000 0.301 128 W C 2.691 179.098 176.519 -0.186 0.000 1.220 128 W CA 2.023 59.154 57.345 -0.357 0.000 1.240 128 W CB -0.348 29.134 29.460 0.036 0.000 1.142 128 W HN 0.484 nan 8.180 nan 0.000 0.521 129 S N 0.536 116.124 115.700 -0.188 0.000 2.383 129 S HA -0.254 4.215 4.470 -0.001 0.000 0.229 129 S C 1.819 176.305 174.600 -0.190 0.000 1.030 129 S CA 1.669 59.755 58.200 -0.190 0.000 1.002 129 S CB -0.984 62.224 63.200 0.014 0.000 0.829 129 S HN 0.371 nan 8.310 nan 0.000 0.467 130 I N 1.227 121.721 120.570 -0.127 0.000 2.133 130 I HA -0.092 4.077 4.170 -0.001 0.000 0.238 130 I C 2.515 178.603 176.117 -0.048 0.000 1.074 130 I CA 1.322 62.670 61.300 0.081 0.000 1.342 130 I CB -0.484 37.519 38.000 0.005 0.000 1.053 130 I HN 0.251 nan 8.210 nan 0.000 0.404 131 I N 0.430 120.673 120.570 -0.546 0.000 2.113 131 I HA -0.350 3.819 4.170 -0.001 0.000 0.242 131 I C 2.544 178.283 176.117 -0.631 0.000 1.064 131 I CA 1.419 62.218 61.300 -0.836 0.000 1.320 131 I CB -0.448 36.714 38.000 -1.398 0.000 1.028 131 I HN 0.278 nan 8.210 nan 0.000 0.406 132 L N 0.508 121.148 121.223 -0.971 0.000 1.990 132 L HA -0.308 4.031 4.340 -0.001 0.000 0.213 132 L C 2.553 179.206 176.870 -0.361 0.000 1.072 132 L CA 2.321 56.662 54.840 -0.831 0.000 0.755 132 L CB -1.184 40.247 42.059 -1.047 0.000 0.889 132 L HN 0.314 nan 8.230 nan 0.000 0.432 133 H N -1.855 117.021 119.070 -0.323 0.000 2.326 133 H HA -0.177 4.378 4.556 -0.001 0.000 0.301 133 H C 1.857 176.979 175.328 -0.344 0.000 1.081 133 H CA 2.277 58.126 56.048 -0.332 0.000 1.334 133 H CB -0.246 29.254 29.762 -0.437 0.000 1.385 133 H HN 0.443 nan 8.280 nan 0.000 0.504 134 W N 0.499 121.743 121.300 -0.094 0.000 2.770 134 W HA 0.016 4.676 4.660 -0.001 0.000 0.256 134 W C 1.933 178.415 176.519 -0.063 0.000 1.291 134 W CA 0.960 58.264 57.345 -0.068 0.000 1.396 134 W CB 0.261 29.758 29.460 0.062 0.000 1.114 134 W HN 0.446 nan 8.180 nan 0.000 0.637 135 Q N -0.568 119.283 119.800 0.085 0.000 2.418 135 Q HA -0.065 4.275 4.340 -0.001 0.000 0.176 135 Q C 2.138 178.113 176.000 -0.042 0.000 0.747 135 Q CA 0.437 56.280 55.803 0.067 0.000 0.776 135 Q CB -0.328 28.508 28.738 0.164 0.000 1.118 135 Q HN -0.223 nan 8.270 nan 0.000 0.570 136 V N 2.359 122.218 119.914 -0.091 0.000 2.242 136 V HA -0.403 3.717 4.120 -0.001 0.000 0.257 136 V C 2.351 178.394 176.094 -0.086 0.000 1.073 136 V CA 2.580 64.829 62.300 -0.085 0.000 1.058 136 V CB -0.693 31.040 31.823 -0.149 0.000 0.664 136 V HN 0.421 nan 8.190 nan 0.000 0.451 137 K N -0.910 119.400 120.400 -0.150 0.000 2.155 137 K HA -0.169 4.150 4.320 -0.001 0.000 0.203 137 K C 2.073 178.575 176.600 -0.164 0.000 1.052 137 K CA 1.258 57.454 56.287 -0.153 0.000 0.948 137 K CB -0.410 31.963 32.500 -0.212 0.000 0.728 137 K HN 0.637 nan 8.250 nan 0.000 0.448 138 D N 0.992 121.276 120.400 -0.194 0.000 2.084 138 D HA -0.118 4.521 4.640 -0.001 0.000 0.194 138 D C 0.834 177.085 176.300 -0.082 0.000 0.990 138 D CA 0.690 54.593 54.000 -0.162 0.000 0.826 138 D CB 0.052 40.772 40.800 -0.133 0.000 0.971 138 D HN -0.187 nan 8.370 nan 0.000 0.453 142 D N 1.756 122.148 120.400 -0.014 0.000 2.097 142 D HA -0.052 4.587 4.640 -0.001 0.000 0.197 142 D C 1.228 177.527 176.300 -0.002 0.000 0.984 142 D CA 0.808 54.804 54.000 -0.007 0.000 0.826 142 D CB -0.083 40.715 40.800 -0.004 0.000 0.973 142 D HN -0.065 nan 8.370 nan 0.000 0.460 146 D N 1.881 122.279 120.400 -0.003 0.000 2.144 146 D HA 0.068 4.707 4.640 -0.001 0.000 0.200 146 D C 1.724 178.025 176.300 0.001 0.000 0.978 146 D CA 0.849 54.849 54.000 0.000 0.000 0.833 146 D CB -0.116 40.687 40.800 0.005 0.000 0.961 146 D HN 0.159 nan 8.370 nan 0.000 0.470 147 L N 0.426 121.651 121.223 0.002 0.000 2.131 147 L HA -0.010 4.329 4.340 -0.001 0.000 0.206 147 L C 2.151 179.019 176.870 -0.004 0.000 1.087 147 L CA 1.224 56.067 54.840 0.005 0.000 0.767 147 L CB -0.378 41.687 42.059 0.010 0.000 0.917 147 L HN -0.010 nan 8.230 nan 0.000 0.441 148 Q N -0.547 119.245 119.800 -0.013 0.000 2.364 148 Q HA -0.234 4.105 4.340 -0.001 0.000 0.209 148 Q C 1.859 177.843 176.000 -0.028 0.000 0.977 148 Q CA 1.508 57.296 55.803 -0.026 0.000 0.885 148 Q CB 0.180 28.898 28.738 -0.032 0.000 0.941 148 Q HN 0.735 nan 8.270 nan 0.000 0.464 149 Q N -1.322 118.467 119.800 -0.019 0.000 2.297 149 Q HA -0.022 4.317 4.340 -0.001 0.000 0.203 149 Q C 1.581 177.573 176.000 -0.014 0.000 0.931 149 Q CA 1.318 57.109 55.803 -0.019 0.000 0.885 149 Q CB 0.037 28.767 28.738 -0.014 0.000 0.991 149 Q HN 0.237 nan 8.270 nan 0.000 0.498 150 T N -0.299 114.251 114.554 -0.006 0.000 3.246 150 T HA 0.033 4.383 4.350 -0.001 0.000 0.231 150 T C 1.161 175.865 174.700 0.006 0.000 0.986 150 T CA 0.403 62.504 62.100 0.001 0.000 1.340 150 T CB -0.859 68.013 68.868 0.007 0.000 1.063 150 T HN 0.212 nan 8.240 nan 0.000 0.427 151 N N 2.382 121.089 118.700 0.012 0.000 2.715 151 N HA 0.116 4.855 4.740 -0.001 0.000 0.254 151 N C 1.399 176.919 175.510 0.017 0.000 1.306 151 N CA -0.082 52.982 53.050 0.023 0.000 0.956 151 N CB 0.041 38.547 38.487 0.032 0.000 1.296 151 N HN 0.486 nan 8.380 nan 0.000 0.512 152 S N 1.379 117.077 115.700 -0.003 0.000 2.326 152 S HA -0.219 4.250 4.470 -0.001 0.000 0.211 152 S C 1.838 176.427 174.600 -0.019 0.000 1.031 152 S CA 1.061 59.242 58.200 -0.032 0.000 0.985 152 S CB -0.217 62.948 63.200 -0.058 0.000 0.961 152 S HN 0.517 nan 8.310 nan 0.000 0.436 153 E N 0.920 121.110 120.200 -0.016 0.000 2.147 153 E HA -0.291 4.059 4.350 -0.001 0.000 0.199 153 E C 2.210 178.914 176.600 0.174 0.000 1.005 153 E CA 1.577 57.989 56.400 0.021 0.000 0.810 153 E CB -0.318 29.404 29.700 0.036 0.000 0.736 153 E HN 0.672 nan 8.360 nan 0.000 0.460 154 K N -0.051 120.430 120.400 0.135 0.000 2.062 154 K HA -0.129 4.190 4.320 -0.001 0.000 0.205 154 K C 2.077 178.772 176.600 0.159 0.000 1.051 154 K CA 1.145 57.525 56.287 0.154 0.000 0.941 154 K CB -0.072 32.488 32.500 0.101 0.000 0.719 154 K HN 0.153 nan 8.250 nan 0.000 0.440 155 I N 1.359 121.998 120.570 0.115 0.000 2.493 155 I HA -0.185 3.984 4.170 -0.001 0.000 0.254 155 I C 1.902 178.115 176.117 0.161 0.000 1.160 155 I CA 0.573 61.941 61.300 0.114 0.000 1.445 155 I CB -0.049 37.987 38.000 0.059 0.000 1.086 155 I HN 0.218 nan 8.210 nan 0.000 0.433 156 L N -0.854 120.464 121.223 0.159 0.000 2.341 156 L HA 0.012 4.351 4.340 -0.001 0.000 0.214 156 L C 1.963 179.141 176.870 0.514 0.000 1.115 156 L CA 1.297 56.261 54.840 0.206 0.000 0.820 156 L CB -0.341 41.718 42.059 0.001 0.000 0.944 156 L HN 0.206 nan 8.230 nan 0.000 0.452 157 L N -0.666 120.862 121.223 0.508 0.000 2.095 157 L HA -0.044 4.295 4.340 -0.001 0.000 0.204 157 L C 2.581 179.615 176.870 0.272 0.000 1.080 157 L CA 1.713 56.798 54.840 0.410 0.000 0.759 157 L CB -0.523 41.671 42.059 0.225 0.000 0.914 157 L HN 0.467 nan 8.230 nan 0.000 0.439 158 S N -1.610 114.233 115.700 0.239 0.000 2.507 158 S HA -0.230 4.239 4.470 -0.001 0.000 0.235 158 S C 1.739 176.473 174.600 0.223 0.000 0.988 158 S CA 0.680 58.986 58.200 0.177 0.000 0.944 158 S CB -0.962 62.324 63.200 0.143 0.000 0.762 158 S HN 0.683 nan 8.310 nan 0.000 0.526 159 W N 1.551 122.934 121.300 0.138 0.000 2.444 159 W HA 0.123 4.782 4.660 -0.001 0.000 0.308 159 W C 2.001 178.630 176.519 0.183 0.000 1.183 159 W CA 0.876 58.315 57.345 0.156 0.000 1.340 159 W CB -0.430 29.122 29.460 0.154 0.000 1.138 159 W HN 0.088 nan 8.180 nan 0.000 0.510 160 V N 1.738 121.922 119.914 0.451 0.000 2.407 160 V HA -0.297 3.822 4.120 -0.001 0.000 0.248 160 V C 2.473 178.568 176.094 0.002 0.000 1.055 160 V CA 2.238 64.695 62.300 0.261 0.000 1.049 160 V CB -0.834 31.332 31.823 0.572 0.000 0.662 160 V HN 0.164 nan 8.190 nan 0.000 0.455 161 R N -0.448 120.068 120.500 0.026 0.000 2.081 161 R HA -0.232 4.107 4.340 -0.001 0.000 0.235 161 R C 2.438 178.693 176.300 -0.076 0.000 1.131 161 R CA 1.974 58.052 56.100 -0.037 0.000 0.960 161 R CB -0.316 29.979 30.300 -0.010 0.000 0.856 161 R HN 0.617 nan 8.270 nan 0.000 0.436 162 Q N -0.149 119.596 119.800 -0.092 0.000 2.119 162 Q HA -0.114 4.226 4.340 -0.001 0.000 0.201 162 Q C 1.504 177.384 176.000 -0.200 0.000 0.972 162 Q CA 1.685 57.416 55.803 -0.121 0.000 0.847 162 Q CB 0.157 28.835 28.738 -0.100 0.000 0.903 162 Q HN 0.189 nan 8.270 nan 0.000 0.433 163 T N 0.063 114.406 114.554 -0.352 0.000 2.777 163 T HA -0.106 4.243 4.350 -0.001 0.000 0.266 163 T C 1.597 176.153 174.700 -0.241 0.000 1.040 163 T CA 1.734 63.584 62.100 -0.417 0.000 1.141 163 T CB -0.273 68.143 68.868 -0.752 0.000 0.868 163 T HN 0.590 nan 8.240 nan 0.000 0.444 164 T N 0.034 114.479 114.554 -0.182 0.000 3.206 164 T HA 0.261 4.610 4.350 -0.001 0.000 0.253 164 T C 1.527 176.238 174.700 0.017 0.000 1.042 164 T CA -0.257 61.782 62.100 -0.101 0.000 0.931 164 T CB 0.004 68.762 68.868 -0.182 0.000 1.029 164 T HN 0.224 nan 8.240 nan 0.000 0.564 165 R N 2.142 122.623 120.500 -0.031 0.000 2.094 165 R HA -0.054 4.285 4.340 -0.001 0.000 0.239 165 R C -0.557 175.716 176.300 -0.045 0.000 1.137 165 R CA 1.853 57.929 56.100 -0.039 0.000 0.943 165 R CB -1.322 28.943 30.300 -0.059 0.000 0.850 165 R HN 0.356 nan 8.270 nan 0.000 0.433 166 P HA -0.180 nan 4.420 nan 0.000 0.217 166 P C -0.210 176.866 177.300 -0.373 0.000 1.151 166 P CA 1.315 64.259 63.100 -0.259 0.000 0.849 166 P CB -0.319 31.141 31.700 -0.399 0.000 0.787 167 Y N 0.705 120.843 120.300 -0.269 0.000 2.697 167 Y HA 0.090 4.640 4.550 -0.001 0.000 0.349 167 Y C 2.276 178.140 175.900 -0.060 0.000 1.120 167 Y CA 0.150 58.081 58.100 -0.282 0.000 1.468 167 Y CB -0.481 37.661 38.460 -0.529 0.000 1.182 167 Y HN -0.063 nan 8.280 nan 0.000 0.525 168 S N 2.492 118.238 115.700 0.075 0.000 2.365 168 S HA -0.289 4.180 4.470 -0.001 0.000 0.221 168 S C 1.516 176.186 174.600 0.116 0.000 1.037 168 S CA 1.878 60.126 58.200 0.081 0.000 1.060 168 S CB -0.037 63.208 63.200 0.075 0.000 0.974 168 S HN 0.837 nan 8.310 nan 0.000 0.427 169 Q N 0.640 120.562 119.800 0.203 0.000 2.408 169 Q HA 0.294 4.633 4.340 -0.001 0.000 0.214 169 Q C -0.660 175.420 176.000 0.132 0.000 0.957 169 Q CA 0.064 55.955 55.803 0.146 0.000 0.965 169 Q CB -0.139 28.675 28.738 0.127 0.000 0.991 169 Q HN 0.271 nan 8.270 nan 0.000 0.505 170 V N 1.458 121.444 119.914 0.120 0.000 2.443 170 V HA 0.397 4.516 4.120 -0.001 0.000 0.293 170 V C -0.977 175.081 176.094 -0.060 0.000 1.021 170 V CA -0.913 61.401 62.300 0.025 0.000 0.848 170 V CB 1.817 33.669 31.823 0.048 0.000 0.998 170 V HN 0.196 nan 8.190 nan 0.000 0.424 171 N N 3.971 122.597 118.700 -0.123 0.000 2.549 171 N HA 0.462 5.202 4.740 -0.001 0.000 0.281 171 N C -1.264 174.113 175.510 -0.222 0.000 1.084 171 N CA -0.216 52.752 53.050 -0.137 0.000 0.862 171 N CB 1.912 40.345 38.487 -0.091 0.000 1.333 171 N HN 0.327 nan 8.380 nan 0.000 0.523 172 V N 4.926 124.683 119.914 -0.263 0.000 2.364 172 V HA 0.296 4.416 4.120 -0.001 0.000 0.272 172 V C 0.625 176.587 176.094 -0.220 0.000 1.036 172 V CA -0.475 61.614 62.300 -0.352 0.000 0.880 172 V CB 1.253 32.808 31.823 -0.446 0.000 0.991 172 V HN 0.615 nan 8.190 nan 0.000 0.460 173 L N 4.018 125.127 121.223 -0.191 0.000 2.642 173 L HA 0.337 4.677 4.340 -0.001 0.000 0.233 173 L C 0.583 177.386 176.870 -0.112 0.000 1.077 173 L CA 0.579 55.350 54.840 -0.115 0.000 0.879 173 L CB -0.648 41.367 42.059 -0.074 0.000 1.151 173 L HN 0.878 nan 8.230 nan 0.000 0.495 174 N N -2.160 116.458 118.700 -0.137 0.000 3.344 174 N HA 0.280 5.019 4.740 -0.001 0.000 0.296 174 N C -0.733 174.736 175.510 -0.068 0.000 1.571 174 N CA -0.599 52.396 53.050 -0.091 0.000 0.844 174 N CB 0.118 38.633 38.487 0.047 0.000 1.718 174 N HN -0.215 nan 8.380 nan 0.000 0.589 175 F N -0.467 119.667 119.950 0.306 0.000 2.923 175 F HA 0.416 4.942 4.527 -0.001 0.000 0.314 175 F C 0.744 176.642 175.800 0.163 0.000 1.196 175 F CA -0.153 57.994 58.000 0.246 0.000 1.320 175 F CB -0.167 38.853 39.000 0.034 0.000 0.953 175 F HN 0.738 nan 8.300 nan 0.000 0.505 176 T N -5.451 109.327 114.554 0.374 0.000 3.359 176 T HA 0.012 4.361 4.350 -0.001 0.000 0.160 176 T C 1.938 176.783 174.700 0.241 0.000 0.924 176 T CA 0.685 62.935 62.100 0.250 0.000 0.951 176 T CB -0.405 68.560 68.868 0.161 0.000 1.404 176 T HN 0.045 nan 8.240 nan 0.000 0.309 177 T N 1.833 116.473 114.554 0.144 0.000 2.821 177 T HA -0.057 4.292 4.350 -0.001 0.000 0.267 177 T C 2.116 176.829 174.700 0.020 0.000 1.046 177 T CA 1.655 63.801 62.100 0.077 0.000 1.139 177 T CB -1.131 67.758 68.868 0.035 0.000 0.871 177 T HN 0.343 nan 8.240 nan 0.000 0.454 178 S N 0.557 116.234 115.700 -0.039 0.000 2.493 178 S HA -0.047 4.422 4.470 -0.001 0.000 0.243 178 S C 0.826 175.123 174.600 -0.505 0.000 0.991 178 S CA 0.877 58.900 58.200 -0.295 0.000 0.957 178 S CB -0.576 62.357 63.200 -0.445 0.000 0.756 178 S HN 0.815 nan 8.310 nan 0.000 0.521 179 W N 1.167 122.370 121.300 -0.161 0.000 3.127 179 W HA 0.274 4.933 4.660 -0.001 0.000 0.344 179 W C 1.830 178.233 176.519 -0.193 0.000 1.151 179 W CA -0.262 56.904 57.345 -0.298 0.000 1.765 179 W CB -0.853 28.324 29.460 -0.472 0.000 1.085 179 W HN 0.079 nan 8.180 nan 0.000 0.596 180 T N 0.354 114.946 114.554 0.063 0.000 2.821 180 T HA -0.208 4.141 4.350 -0.001 0.000 0.267 180 T C 1.389 176.111 174.700 0.037 0.000 1.046 180 T CA 1.841 63.981 62.100 0.067 0.000 1.139 180 T CB -0.405 68.494 68.868 0.051 0.000 0.871 180 T HN 0.247 nan 8.240 nan 0.000 0.454 181 D N 1.180 121.576 120.400 -0.006 0.000 2.371 181 D HA 0.068 4.708 4.640 -0.001 0.000 0.221 181 D C 1.703 178.002 176.300 -0.001 0.000 0.986 181 D CA 0.842 54.834 54.000 -0.014 0.000 0.899 181 D CB -0.813 39.965 40.800 -0.038 0.000 0.902 181 D HN 0.519 nan 8.370 nan 0.000 0.530 182 G N 0.732 109.547 108.800 0.025 0.000 2.168 182 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.263 182 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.263 182 G C 0.943 175.907 174.900 0.106 0.000 0.977 182 G CA 0.597 45.750 45.100 0.088 0.000 0.659 182 G HN 0.441 nan 8.290 nan 0.000 0.533 183 L N -0.212 121.038 121.223 0.046 0.000 2.049 183 L HA 0.133 4.472 4.340 -0.001 0.000 0.203 183 L C 3.302 180.280 176.870 0.181 0.000 1.074 183 L CA 1.651 56.556 54.840 0.109 0.000 0.749 183 L CB -0.737 41.361 42.059 0.065 0.000 0.907 183 L HN 0.375 nan 8.230 nan 0.000 0.439 184 A N -0.068 122.730 122.820 -0.037 0.000 1.948 184 A HA -0.266 4.053 4.320 -0.001 0.000 0.220 184 A C 2.038 179.715 177.584 0.154 0.000 1.177 184 A CA 1.701 53.608 52.037 -0.217 0.000 0.636 184 A CB -0.776 17.673 19.000 -0.918 0.000 0.815 184 A HN 0.311 nan 8.150 nan 0.000 0.449 185 F N 0.790 120.951 119.950 0.351 0.000 2.134 185 F HA -0.137 4.390 4.527 -0.001 0.000 0.299 185 F C 2.386 178.408 175.800 0.369 0.000 1.097 185 F CA 1.126 59.433 58.000 0.511 0.000 1.264 185 F CB -0.699 38.570 39.000 0.449 0.000 1.001 185 F HN 0.298 nan 8.300 nan 0.000 0.479 186 N N 0.120 119.129 118.700 0.515 0.000 2.142 186 N HA -0.118 4.621 4.740 -0.001 0.000 0.186 186 N C 2.087 177.866 175.510 0.449 0.000 1.023 186 N CA 1.265 54.624 53.050 0.516 0.000 0.852 186 N CB -0.541 38.300 38.487 0.589 0.000 0.998 186 N HN 0.216 nan 8.380 nan 0.000 0.424 187 A N 1.357 124.294 122.820 0.195 0.000 1.917 187 A HA -0.142 4.178 4.320 -0.001 0.000 0.219 187 A C 2.567 179.924 177.584 -0.379 0.000 1.182 187 A CA 1.548 53.238 52.037 -0.578 0.000 0.633 187 A CB -0.910 17.674 19.000 -0.693 0.000 0.819 187 A HN 0.115 nan 8.150 nan 0.000 0.448 188 V N -0.016 119.915 119.914 0.028 0.000 2.287 188 V HA -0.274 3.846 4.120 -0.001 0.000 0.248 188 V C 2.542 178.762 176.094 0.210 0.000 1.053 188 V CA 1.942 64.343 62.300 0.169 0.000 1.027 188 V CB -0.784 31.325 31.823 0.476 0.000 0.646 188 V HN 0.569 nan 8.190 nan 0.000 0.447 189 L N -0.895 120.515 121.223 0.313 0.000 1.948 189 L HA -0.229 4.111 4.340 -0.001 0.000 0.212 189 L C 2.622 179.681 176.870 0.315 0.000 1.074 189 L CA 2.315 57.370 54.840 0.359 0.000 0.753 189 L CB -0.993 41.338 42.059 0.453 0.000 0.888 189 L HN 0.479 nan 8.230 nan 0.000 0.432 190 H N 0.467 119.692 119.070 0.258 0.000 2.261 190 H HA -0.332 4.224 4.556 -0.001 0.000 0.290 190 H C 2.355 177.636 175.328 -0.078 0.000 1.081 190 H CA 2.685 58.718 56.048 -0.026 0.000 1.196 190 H CB -0.024 29.633 29.762 -0.175 0.000 1.350 190 H HN 0.095 nan 8.280 nan 0.000 0.498 191 R N 0.805 121.250 120.500 -0.092 0.000 2.246 191 R HA -0.223 4.116 4.340 -0.001 0.000 0.266 191 R C 0.561 176.663 176.300 -0.331 0.000 1.163 191 R CA 2.330 58.319 56.100 -0.186 0.000 0.992 191 R CB -1.006 29.072 30.300 -0.370 0.000 0.895 191 R HN 0.617 nan 8.270 nan 0.000 0.465 192 H N -1.381 117.674 119.070 -0.025 0.000 2.474 192 H HA 0.345 4.900 4.556 -0.001 0.000 0.250 192 H C -0.722 174.577 175.328 -0.049 0.000 1.307 192 H CA -0.298 55.735 56.048 -0.026 0.000 1.058 192 H CB 0.505 30.280 29.762 0.022 0.000 1.693 192 H HN 0.014 nan 8.280 nan 0.000 0.552 193 K N 0.254 120.621 120.400 -0.056 0.000 2.168 193 K HA -0.015 4.304 4.320 -0.001 0.000 0.202 193 K C -2.904 173.518 176.600 -0.297 0.000 1.839 193 K CA -0.251 55.977 56.287 -0.098 0.000 0.633 193 K CB -0.649 31.853 32.500 0.003 0.000 1.431 193 K HN 0.070 nan 8.250 nan 0.000 0.321 194 P HA -0.070 nan 4.420 nan 0.000 0.226 194 P C 0.075 177.170 177.300 -0.342 0.000 1.153 194 P CA 1.280 63.889 63.100 -0.817 0.000 0.777 194 P CB 0.063 31.429 31.700 -0.557 0.000 0.794 195 D N -1.649 118.642 120.400 -0.182 0.000 2.355 195 D HA -0.078 4.561 4.640 -0.001 0.000 0.218 195 D C 1.628 177.914 176.300 -0.022 0.000 1.004 195 D CA 0.027 53.985 54.000 -0.070 0.000 0.880 195 D CB -0.819 39.947 40.800 -0.056 0.000 0.911 195 D HN -0.023 nan 8.370 nan 0.000 0.528 196 L N 0.038 121.247 121.223 -0.023 0.000 2.141 196 L HA 0.176 4.516 4.340 -0.001 0.000 0.209 196 L C -0.147 176.985 176.870 0.437 0.000 1.094 196 L CA 1.232 56.158 54.840 0.144 0.000 0.763 196 L CB -0.610 41.618 42.059 0.282 0.000 0.908 196 L HN 0.246 nan 8.230 nan 0.000 0.437 197 F N -4.318 115.773 119.950 0.234 0.000 2.799 197 F HA 0.403 4.929 4.527 -0.001 0.000 0.316 197 F C -0.368 175.635 175.800 0.338 0.000 1.155 197 F CA -1.298 56.874 58.000 0.286 0.000 0.916 197 F CB 0.123 39.355 39.000 0.387 0.000 1.294 197 F HN -0.330 nan 8.300 nan 0.000 0.447 198 S N 2.743 118.636 115.700 0.322 0.000 2.505 198 S HA 0.075 4.545 4.470 -0.001 0.000 0.276 198 S C 0.599 175.307 174.600 0.180 0.000 1.274 198 S CA -0.353 57.963 58.200 0.193 0.000 1.053 198 S CB 0.253 63.533 63.200 0.134 0.000 0.919 198 S HN 0.876 nan 8.310 nan 0.000 0.490 199 W N 4.904 126.099 121.300 -0.176 0.000 2.388 199 W HA -0.114 4.546 4.660 -0.001 0.000 0.294 199 W C 0.629 177.112 176.519 -0.059 0.000 1.212 199 W CA 1.184 58.380 57.345 -0.249 0.000 1.271 199 W CB -0.164 29.057 29.460 -0.399 0.000 1.126 199 W HN 0.739 nan 8.180 nan 0.000 0.535 200 D N 0.557 120.904 120.400 -0.089 0.000 2.144 200 D HA -0.204 4.435 4.640 -0.001 0.000 0.200 200 D C 2.009 178.190 176.300 -0.198 0.000 0.978 200 D CA 1.466 55.352 54.000 -0.189 0.000 0.833 200 D CB -0.372 40.400 40.800 -0.045 0.000 0.961 200 D HN 0.223 nan 8.370 nan 0.000 0.470 201 K N 0.847 121.185 120.400 -0.104 0.000 2.152 201 K HA -0.115 4.205 4.320 -0.001 0.000 0.206 201 K C 1.859 178.358 176.600 -0.170 0.000 1.048 201 K CA 0.747 56.980 56.287 -0.090 0.000 0.933 201 K CB 0.135 32.629 32.500 -0.010 0.000 0.721 201 K HN -0.055 nan 8.250 nan 0.000 0.447 202 V N 0.795 120.569 119.914 -0.233 0.000 2.255 202 V HA -0.214 3.906 4.120 -0.001 0.000 0.243 202 V C 2.287 178.155 176.094 -0.375 0.000 1.038 202 V CA 1.584 63.698 62.300 -0.310 0.000 1.008 202 V CB -0.262 31.374 31.823 -0.312 0.000 0.645 202 V HN 0.150 nan 8.190 nan 0.000 0.449 203 V N -0.299 119.280 119.914 -0.559 0.000 2.764 203 V HA -0.219 3.900 4.120 -0.001 0.000 0.261 203 V C 1.481 177.426 176.094 -0.249 0.000 1.108 203 V CA 1.432 63.470 62.300 -0.437 0.000 1.129 203 V CB -0.921 30.622 31.823 -0.466 0.000 0.701 203 V HN 0.389 nan 8.190 nan 0.000 0.495 207 P HA -0.058 nan 4.420 nan 0.000 0.216 207 P C 1.405 178.691 177.300 -0.023 0.000 1.150 207 P CA 0.812 63.896 63.100 -0.026 0.000 0.843 207 P CB -0.008 31.686 31.700 -0.010 0.000 0.787 208 I N -0.124 120.435 120.570 -0.018 0.000 2.252 208 I HA -0.176 3.993 4.170 -0.001 0.000 0.245 208 I C 2.082 178.180 176.117 -0.032 0.000 1.102 208 I CA 1.628 62.921 61.300 -0.013 0.000 1.385 208 I CB -1.283 36.716 38.000 -0.001 0.000 1.064 208 I HN 0.121 nan 8.210 nan 0.000 0.414 209 E N 0.273 120.451 120.200 -0.038 0.000 2.047 209 E HA -0.200 4.149 4.350 -0.001 0.000 0.191 209 E C 2.241 178.810 176.600 -0.052 0.000 0.987 209 E CA 0.785 57.159 56.400 -0.043 0.000 0.799 209 E CB -0.269 29.396 29.700 -0.059 0.000 0.752 209 E HN 0.422 nan 8.360 nan 0.000 0.449 210 R N 0.437 120.897 120.500 -0.067 0.000 2.154 210 R HA -0.176 4.163 4.340 -0.001 0.000 0.248 210 R C 2.307 178.565 176.300 -0.070 0.000 1.155 210 R CA 1.158 57.226 56.100 -0.053 0.000 0.979 210 R CB -0.257 30.014 30.300 -0.049 0.000 0.869 210 R HN 0.193 nan 8.270 nan 0.000 0.452 211 L N -0.521 120.599 121.223 -0.172 0.000 2.130 211 L HA -0.026 4.313 4.340 -0.001 0.000 0.200 211 L C 2.115 178.629 176.870 -0.593 0.000 1.075 211 L CA 0.838 55.363 54.840 -0.524 0.000 0.768 211 L CB -0.369 41.421 42.059 -0.448 0.000 0.933 211 L HN 0.034 nan 8.230 nan 0.000 0.451 212 E N -0.497 119.570 120.200 -0.221 0.000 2.169 212 E HA -0.327 4.023 4.350 -0.001 0.000 0.202 212 E C 1.966 178.544 176.600 -0.037 0.000 1.016 212 E CA 1.645 58.012 56.400 -0.055 0.000 0.817 212 E CB -0.234 29.469 29.700 0.005 0.000 0.736 212 E HN 0.486 nan 8.360 nan 0.000 0.462 213 H N 0.079 119.051 119.070 -0.162 0.000 2.267 213 H HA -0.090 4.466 4.556 -0.001 0.000 0.302 213 H C 2.162 177.395 175.328 -0.159 0.000 1.056 213 H CA 1.582 57.542 56.048 -0.147 0.000 1.269 213 H CB -0.136 29.528 29.762 -0.164 0.000 1.385 213 H HN 0.172 nan 8.280 nan 0.000 0.501 214 A N 1.202 123.831 122.820 -0.318 0.000 1.896 214 A HA -0.247 4.072 4.320 -0.001 0.000 0.220 214 A C 2.348 179.899 177.584 -0.056 0.000 1.206 214 A CA 2.186 54.063 52.037 -0.267 0.000 0.647 214 A CB -1.271 17.670 19.000 -0.098 0.000 0.828 214 A HN 0.467 nan 8.150 nan 0.000 0.455 215 F N 0.056 119.956 119.950 -0.084 0.000 2.126 215 F HA -0.110 4.416 4.527 -0.001 0.000 0.299 215 F C 2.968 178.722 175.800 -0.076 0.000 1.096 215 F CA 0.937 58.897 58.000 -0.066 0.000 1.255 215 F CB -1.345 37.584 39.000 -0.118 0.000 0.997 215 F HN 0.231 nan 8.300 nan 0.000 0.479 216 S N -0.439 115.296 115.700 0.059 0.000 2.355 216 S HA -0.131 4.338 4.470 -0.001 0.000 0.222 216 S C 2.241 176.753 174.600 -0.147 0.000 1.031 216 S CA 0.882 59.055 58.200 -0.045 0.000 0.993 216 S CB -0.062 63.101 63.200 -0.061 0.000 0.859 216 S HN 0.125 nan 8.310 nan 0.000 0.453 217 K N 1.513 121.774 120.400 -0.232 0.000 1.965 217 K HA -0.048 4.271 4.320 -0.001 0.000 0.218 217 K C 2.347 178.908 176.600 -0.064 0.000 1.048 217 K CA 1.397 57.565 56.287 -0.198 0.000 0.960 217 K CB -1.296 31.014 32.500 -0.316 0.000 0.732 217 K HN 0.360 nan 8.250 nan 0.000 0.444 218 A N 2.053 124.889 122.820 0.028 0.000 1.985 218 A HA -0.305 4.014 4.320 -0.001 0.000 0.223 218 A C 2.268 179.866 177.584 0.024 0.000 1.189 218 A CA 2.175 54.259 52.037 0.079 0.000 0.658 218 A CB -0.591 18.483 19.000 0.123 0.000 0.820 218 A HN 0.446 nan 8.150 nan 0.000 0.464 219 Q N -1.001 118.794 119.800 -0.007 0.000 1.993 219 Q HA -0.153 4.187 4.340 -0.001 0.000 0.202 219 Q C 2.267 178.205 176.000 -0.103 0.000 0.984 219 Q CA 2.456 58.235 55.803 -0.039 0.000 0.837 219 Q CB -0.512 28.207 28.738 -0.032 0.000 0.902 219 Q HN 0.729 nan 8.270 nan 0.000 0.423 220 T N 0.025 114.437 114.554 -0.236 0.000 2.777 220 T HA -0.140 4.210 4.350 -0.001 0.000 0.266 220 T C 1.352 175.884 174.700 -0.278 0.000 1.040 220 T CA 1.481 63.366 62.100 -0.360 0.000 1.141 220 T CB -0.393 68.054 68.868 -0.701 0.000 0.868 220 T HN 0.304 nan 8.240 nan 0.000 0.444 221 Y N 0.121 120.432 120.300 0.019 0.000 2.466 221 Y HA 0.508 5.057 4.550 -0.001 0.000 0.272 221 Y C 1.571 177.485 175.900 0.022 0.000 1.169 221 Y CA -0.637 57.480 58.100 0.028 0.000 1.285 221 Y CB -0.103 38.387 38.460 0.050 0.000 1.078 221 Y HN 0.136 nan 8.280 nan 0.000 0.523 222 L N -1.989 119.297 121.223 0.106 0.000 3.217 222 L HA 0.338 4.677 4.340 -0.001 0.000 0.288 222 L C 1.629 178.505 176.870 0.010 0.000 1.202 222 L CA 0.496 55.371 54.840 0.059 0.000 1.027 222 L CB 0.782 42.873 42.059 0.053 0.000 1.427 222 L HN 0.251 nan 8.230 nan 0.000 0.600 223 G N 1.101 109.899 108.800 -0.003 0.000 2.220 223 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.269 223 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.269 223 G C 0.435 175.316 174.900 -0.032 0.000 0.977 223 G CA 0.072 45.161 45.100 -0.018 0.000 0.634 223 G HN 0.153 nan 8.290 nan 0.000 0.539 224 I N 1.961 122.506 120.570 -0.042 0.000 2.668 224 I HA 0.151 4.320 4.170 -0.001 0.000 0.285 224 I C 0.933 177.033 176.117 -0.028 0.000 1.168 224 I CA -0.424 60.833 61.300 -0.073 0.000 1.424 224 I CB 0.357 38.263 38.000 -0.156 0.000 1.377 224 I HN 0.187 nan 8.210 nan 0.000 0.560 225 E N 6.223 126.410 120.200 -0.021 0.000 2.383 225 E HA 0.043 4.392 4.350 -0.001 0.000 0.264 225 E C 0.093 176.721 176.600 0.046 0.000 1.050 225 E CA -0.335 56.064 56.400 -0.001 0.000 0.896 225 E CB 0.674 30.364 29.700 -0.017 0.000 0.982 225 E HN 0.274 nan 8.360 nan 0.000 0.424 226 K N 3.182 123.573 120.400 -0.014 0.000 2.243 226 K HA 0.067 4.387 4.320 -0.001 0.000 0.232 226 K C 1.286 177.752 176.600 -0.223 0.000 1.237 226 K CA -0.137 56.076 56.287 -0.123 0.000 1.161 226 K CB -0.223 32.214 32.500 -0.106 0.000 1.505 226 K HN 0.327 nan 8.250 nan 0.000 0.271 227 L N 1.056 122.173 121.223 -0.177 0.000 1.989 227 L HA -0.174 4.165 4.340 -0.001 0.000 0.211 227 L C 1.100 177.747 176.870 -0.373 0.000 1.071 227 L CA 1.317 56.045 54.840 -0.186 0.000 0.749 227 L CB -0.481 41.587 42.059 0.014 0.000 0.890 227 L HN 0.421 nan 8.230 nan 0.000 0.431 228 L N -0.675 120.083 121.223 -0.775 0.000 2.439 228 L HA 0.329 4.669 4.340 -0.001 0.000 0.259 228 L C -0.854 175.695 176.870 -0.536 0.000 1.129 228 L CA -0.626 53.822 54.840 -0.652 0.000 0.803 228 L CB 0.514 42.128 42.059 -0.742 0.000 1.161 228 L HN -0.053 nan 8.230 nan 0.000 0.462 229 D N -0.187 120.110 120.400 -0.172 0.000 2.481 229 D HA 0.320 4.959 4.640 -0.001 0.000 0.244 229 D C -1.835 174.580 176.300 0.191 0.000 1.057 229 D CA -1.608 52.404 54.000 0.021 0.000 0.848 229 D CB 2.351 43.153 40.800 0.003 0.000 1.388 229 D HN 0.112 nan 8.370 nan 0.000 0.475 230 P HA -0.165 nan 4.420 nan 0.000 0.213 230 P C 0.672 178.058 177.300 0.143 0.000 1.170 230 P CA 1.425 64.662 63.100 0.228 0.000 0.902 230 P CB 0.353 32.132 31.700 0.132 0.000 0.789 231 E N -0.458 119.799 120.200 0.095 0.000 2.233 231 E HA -0.199 4.150 4.350 -0.001 0.000 0.199 231 E C 1.542 178.183 176.600 0.069 0.000 1.004 231 E CA 1.365 57.805 56.400 0.067 0.000 0.819 231 E CB -0.952 28.776 29.700 0.046 0.000 0.738 231 E HN 0.381 nan 8.360 nan 0.000 0.478 232 D N -0.565 119.882 120.400 0.079 0.000 2.213 232 D HA -0.031 4.609 4.640 -0.001 0.000 0.205 232 D C 1.774 178.134 176.300 0.101 0.000 0.961 232 D CA 0.712 54.754 54.000 0.069 0.000 0.853 232 D CB 0.176 41.001 40.800 0.041 0.000 0.967 232 D HN 0.124 nan 8.370 nan 0.000 0.496 233 V N 0.756 120.764 119.914 0.156 0.000 2.992 233 V HA 0.130 4.249 4.120 -0.001 0.000 0.250 233 V C 1.363 177.551 176.094 0.156 0.000 1.090 233 V CA 0.682 63.104 62.300 0.204 0.000 1.101 233 V CB -0.318 31.726 31.823 0.367 0.000 0.743 233 V HN 0.091 nan 8.190 nan 0.000 0.468 234 A N 1.986 124.880 122.820 0.124 0.000 3.004 234 A HA 0.572 4.891 4.320 -0.001 0.000 0.286 234 A C -0.135 177.488 177.584 0.065 0.000 1.632 234 A CA 0.037 52.124 52.037 0.084 0.000 1.339 234 A CB -0.654 18.386 19.000 0.066 0.000 1.136 234 A HN 0.692 nan 8.150 nan 0.000 0.577 235 V N -0.875 119.078 119.914 0.065 0.000 3.120 235 V HA 0.542 4.662 4.120 -0.001 0.000 0.303 235 V C 0.792 176.915 176.094 0.049 0.000 1.238 235 V CA -1.259 61.072 62.300 0.051 0.000 1.008 235 V CB 1.279 33.133 31.823 0.052 0.000 1.064 235 V HN 0.620 nan 8.190 nan 0.000 0.434 236 R N 1.560 122.082 120.500 0.038 0.000 2.168 236 R HA -0.064 4.275 4.340 -0.001 0.000 0.242 236 R C 0.563 176.889 176.300 0.044 0.000 1.123 236 R CA 2.144 58.264 56.100 0.034 0.000 0.928 236 R CB -0.799 29.518 30.300 0.028 0.000 0.873 236 R HN 0.604 nan 8.270 nan 0.000 0.434 237 L N 1.415 122.666 121.223 0.047 0.000 2.345 237 L HA 0.483 4.822 4.340 -0.001 0.000 0.274 237 L C -2.612 174.296 176.870 0.063 0.000 0.999 237 L CA -2.807 52.067 54.840 0.056 0.000 0.849 237 L CB 1.574 43.661 42.059 0.047 0.000 1.220 237 L HN 0.068 nan 8.230 nan 0.000 0.422 238 P HA 0.269 nan 4.420 nan 0.000 0.285 238 P C -1.159 176.188 177.300 0.079 0.000 1.269 238 P CA -0.624 62.527 63.100 0.085 0.000 0.844 238 P CB 0.799 32.569 31.700 0.116 0.000 1.094 239 D N 0.545 120.982 120.400 0.062 0.000 2.412 239 D HA -0.039 4.601 4.640 -0.001 0.000 0.257 239 D C 1.298 177.628 176.300 0.050 0.000 1.217 239 D CA 0.326 54.354 54.000 0.047 0.000 0.897 239 D CB 0.574 41.390 40.800 0.027 0.000 1.132 239 D HN 0.293 nan 8.370 nan 0.000 0.493 240 K N 3.688 124.121 120.400 0.054 0.000 2.026 240 K HA -0.188 4.131 4.320 -0.001 0.000 0.208 240 K C 1.534 178.135 176.600 0.001 0.000 1.048 240 K CA 1.153 57.476 56.287 0.060 0.000 0.929 240 K CB 0.137 32.684 32.500 0.079 0.000 0.713 240 K HN 0.299 nan 8.250 nan 0.000 0.439 241 K N 0.092 120.484 120.400 -0.013 0.000 2.057 241 K HA -0.079 4.240 4.320 -0.001 0.000 0.207 241 K C 2.278 178.850 176.600 -0.047 0.000 1.049 241 K CA 1.675 57.936 56.287 -0.045 0.000 0.931 241 K CB -0.090 32.389 32.500 -0.034 0.000 0.714 241 K HN 0.075 nan 8.250 nan 0.000 0.440 242 S N 1.044 116.731 115.700 -0.022 0.000 2.382 242 S HA -0.102 4.368 4.470 -0.001 0.000 0.228 242 S C 1.897 176.497 174.600 0.001 0.000 1.027 242 S CA 0.982 59.172 58.200 -0.018 0.000 0.991 242 S CB -0.158 63.033 63.200 -0.015 0.000 0.823 242 S HN 0.185 nan 8.310 nan 0.000 0.469 243 I N 1.223 121.797 120.570 0.007 0.000 2.090 243 I HA -0.129 4.040 4.170 -0.001 0.000 0.236 243 I C 1.110 177.197 176.117 -0.051 0.000 1.064 243 I CA 0.831 62.145 61.300 0.023 0.000 1.324 243 I CB -0.298 37.659 38.000 -0.073 0.000 1.044 243 I HN 0.187 nan 8.210 nan 0.000 0.399 247 L N 1.176 122.417 121.223 0.031 0.000 2.042 247 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 247 L C 2.044 178.878 176.870 -0.061 0.000 1.076 247 L CA 2.906 57.761 54.840 0.025 0.000 0.749 247 L CB -0.727 41.327 42.059 -0.009 0.000 0.893 247 L HN 0.644 nan 8.230 nan 0.000 0.432 248 T N -4.812 109.660 114.554 -0.136 0.000 2.951 248 T HA -0.096 4.254 4.350 -0.001 0.000 0.268 248 T C 2.034 176.680 174.700 -0.090 0.000 1.073 248 T CA 1.138 63.143 62.100 -0.158 0.000 1.134 248 T CB -0.112 68.636 68.868 -0.200 0.000 0.884 248 T HN 0.159 nan 8.240 nan 0.000 0.479 249 S N 1.348 116.955 115.700 -0.155 0.000 2.338 249 S HA 0.093 4.562 4.470 -0.001 0.000 0.218 249 S C 1.927 176.428 174.600 -0.164 0.000 1.032 249 S CA 0.966 59.058 58.200 -0.181 0.000 0.999 249 S CB -0.609 62.415 63.200 -0.293 0.000 0.905 249 S HN 0.415 nan 8.310 nan 0.000 0.439 250 L N 0.238 121.309 121.223 -0.254 0.000 1.978 250 L HA -0.215 4.125 4.340 -0.001 0.000 0.218 250 L C 2.267 179.153 176.870 0.026 0.000 1.075 250 L CA 2.029 56.789 54.840 -0.134 0.000 0.767 250 L CB -0.626 41.386 42.059 -0.079 0.000 0.890 250 L HN 0.342 nan 8.230 nan 0.000 0.434 251 F N 0.834 120.731 119.950 -0.089 0.000 2.120 251 F HA -0.287 4.239 4.527 -0.001 0.000 0.300 251 F C 2.511 178.245 175.800 -0.110 0.000 1.095 251 F CA 1.871 59.806 58.000 -0.109 0.000 1.249 251 F CB -0.218 38.582 39.000 -0.333 0.000 0.995 251 F HN 0.051 nan 8.300 nan 0.000 0.480 252 E N 0.304 120.574 120.200 0.116 0.000 2.049 252 E HA -0.211 4.139 4.350 -0.001 0.000 0.198 252 E C 2.176 178.694 176.600 -0.136 0.000 1.007 252 E CA 1.567 57.969 56.400 0.003 0.000 0.809 252 E CB -0.953 28.758 29.700 0.019 0.000 0.749 252 E HN 0.313 nan 8.360 nan 0.000 0.450 253 V N 1.043 120.896 119.914 -0.101 0.000 3.633 253 V HA 0.095 4.215 4.120 -0.001 0.000 0.283 253 V C 0.802 176.838 176.094 -0.096 0.000 1.305 253 V CA -0.092 62.154 62.300 -0.090 0.000 1.153 253 V CB -0.167 31.624 31.823 -0.054 0.000 0.950 253 V HN 0.064 nan 8.190 nan 0.000 0.432 254 L N 2.392 123.526 121.223 -0.148 0.000 2.417 254 L HA 0.379 4.718 4.340 -0.001 0.000 0.268 254 L C -1.860 174.912 176.870 -0.163 0.000 1.158 254 L CA -1.129 53.651 54.840 -0.100 0.000 0.819 254 L CB 1.339 43.374 42.059 -0.040 0.000 1.112 254 L HN 0.207 nan 8.230 nan 0.000 0.458 255 P HA 0.311 nan 4.420 nan 0.000 0.283 255 P C -1.505 175.606 177.300 -0.314 0.000 1.271 255 P CA -0.519 62.492 63.100 -0.149 0.000 0.841 255 P CB 1.437 33.098 31.700 -0.065 0.000 1.122 256 Q N 0.000 119.621 119.800 -0.298 0.000 2.315 256 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 256 Q CA 0.000 55.549 55.803 -0.424 0.000 1.022 256 Q CB 0.000 28.565 28.738 -0.288 0.000 1.108 256 Q HN 0.000 nan 8.270 nan 0.000 0.481