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 3frd_1_X DATA FIRST_RESID 1 DATA SEQUENCE TLSILVAHDL QRVIGFENQL PWHLPNDLKH VKKLSTGHTL VMGRKTFESI DATA SEQUENCE GKPLPNRRNV VLTSDTSFNV EGVDVIHSIE DIYQLPGHVF IFGGQTLFEE DATA SEQUENCE MIDKVDDMYI TVIEGKFRGD TFFPPYTFED WEVASSVEGK LDEKNTIPHT DATA SEQUENCE FLHLIRK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.811 174.700 0.185 0.000 1.109 1 T CA 0.000 62.154 62.100 0.090 0.000 1.349 1 T CB 0.000 68.812 68.868 -0.092 0.000 0.612 2 L N 3.006 124.315 121.223 0.144 0.000 2.377 2 L HA 0.774 5.113 4.340 -0.001 0.000 0.270 2 L C -0.698 176.241 176.870 0.115 0.000 0.991 2 L CA 0.077 54.979 54.840 0.104 0.000 0.851 2 L CB 1.303 43.449 42.059 0.145 0.000 1.218 2 L HN 0.723 nan 8.230 nan 0.000 0.420 3 S N 4.492 120.190 115.700 -0.003 0.000 2.536 3 S HA 0.643 5.112 4.470 -0.001 0.000 0.298 3 S C -0.235 174.485 174.600 0.199 0.000 1.083 3 S CA -0.579 57.688 58.200 0.112 0.000 0.995 3 S CB 1.815 65.076 63.200 0.101 0.000 1.058 3 S HN 0.463 nan 8.310 nan 0.000 0.488 4 I N 2.276 123.011 120.570 0.274 0.000 2.519 4 I HA 0.289 4.458 4.170 -0.001 0.000 0.287 4 I C -0.922 175.438 176.117 0.405 0.000 1.047 4 I CA -0.411 61.095 61.300 0.344 0.000 1.381 4 I CB 0.947 39.093 38.000 0.244 0.000 1.417 4 I HN 0.312 nan 8.210 nan 0.000 0.540 5 L N 8.477 129.983 121.223 0.473 0.000 2.376 5 L HA 0.708 5.047 4.340 -0.001 0.000 0.275 5 L C -1.096 175.952 176.870 0.296 0.000 0.987 5 L CA -0.413 54.668 54.840 0.403 0.000 0.828 5 L CB 1.516 43.841 42.059 0.444 0.000 1.249 5 L HN 0.370 nan 8.230 nan 0.000 0.409 6 V N 4.136 124.089 119.914 0.066 0.000 3.077 6 V HA 0.902 5.022 4.120 -0.001 0.000 0.299 6 V C -1.216 174.815 176.094 -0.105 0.000 1.276 6 V CA -0.021 62.222 62.300 -0.095 0.000 0.993 6 V CB 2.256 33.711 31.823 -0.614 0.000 1.076 6 V HN 1.042 nan 8.190 nan 0.000 0.434 7 A N 4.137 126.951 122.820 -0.011 0.000 2.288 7 A HA 0.943 5.263 4.320 -0.001 0.000 0.320 7 A C -0.875 176.739 177.584 0.051 0.000 1.217 7 A CA -0.112 51.897 52.037 -0.047 0.000 0.840 7 A CB 0.576 19.636 19.000 0.099 0.000 1.179 7 A HN 1.769 nan 8.150 nan 0.000 0.504 8 H N 0.254 119.234 119.070 -0.150 0.000 2.895 8 H HA 0.697 5.252 4.556 -0.001 0.000 0.373 8 H C -0.662 174.555 175.328 -0.185 0.000 1.174 8 H CA -0.770 55.245 56.048 -0.054 0.000 1.144 8 H CB 1.026 30.752 29.762 -0.060 0.000 1.793 8 H HN 0.530 nan 8.280 nan 0.000 0.551 9 D N 1.669 122.169 120.400 0.167 0.000 2.478 9 D HA 0.016 4.655 4.640 -0.001 0.000 0.274 9 D C 1.176 177.624 176.300 0.246 0.000 1.234 9 D CA -0.715 53.338 54.000 0.090 0.000 1.069 9 D CB 0.553 41.498 40.800 0.240 0.000 1.113 9 D HN 0.607 nan 8.370 nan 0.000 0.571 10 L N -1.303 120.019 121.223 0.164 0.000 2.261 10 L HA -0.155 4.184 4.340 -0.001 0.000 0.216 10 L C 1.893 178.849 176.870 0.144 0.000 1.114 10 L CA 1.278 56.201 54.840 0.139 0.000 0.777 10 L CB -0.486 41.624 42.059 0.085 0.000 0.910 10 L HN 0.380 nan 8.230 nan 0.000 0.440 11 Q N -0.650 119.256 119.800 0.175 0.000 2.179 11 Q HA 0.200 4.540 4.340 -0.001 0.000 0.213 11 Q C 0.008 176.162 176.000 0.257 0.000 0.833 11 Q CA -0.239 55.684 55.803 0.199 0.000 0.990 11 Q CB 0.794 29.677 28.738 0.240 0.000 1.132 11 Q HN 0.219 nan 8.270 nan 0.000 0.493 12 R N -0.445 120.139 120.500 0.141 0.000 3.774 12 R HA -0.126 4.213 4.340 -0.001 0.000 0.320 12 R C -0.655 175.699 176.300 0.089 0.000 1.175 12 R CA 0.123 56.235 56.100 0.019 0.000 0.849 12 R CB -2.166 28.149 30.300 0.025 0.000 1.365 12 R HN 0.040 nan 8.270 nan 0.000 0.502 13 V N 1.895 121.768 119.914 -0.069 0.000 2.655 13 V HA 0.012 4.131 4.120 -0.001 0.000 0.300 13 V C 1.769 177.904 176.094 0.068 0.000 1.044 13 V CA 1.201 63.285 62.300 -0.360 0.000 1.095 13 V CB 0.936 32.630 31.823 -0.215 0.000 0.952 13 V HN 0.383 nan 8.190 nan 0.000 0.485 14 I N 1.549 122.108 120.570 -0.020 0.000 4.456 14 I HA 0.663 4.833 4.170 -0.001 0.000 0.329 14 I C 0.755 176.800 176.117 -0.121 0.000 1.313 14 I CA 0.232 61.597 61.300 0.108 0.000 1.205 14 I CB 0.774 38.916 38.000 0.237 0.000 1.179 14 I HN 0.604 nan 8.210 nan 0.000 0.419 15 G N 0.879 109.587 108.800 -0.155 0.000 2.718 15 G HA2 0.588 4.547 3.960 -0.001 0.000 0.295 15 G HA3 0.588 4.547 3.960 -0.001 0.000 0.295 15 G C -2.165 172.720 174.900 -0.025 0.000 1.421 15 G CA -0.475 44.532 45.100 -0.155 0.000 0.902 15 G HN 0.097 nan 8.290 nan 0.000 0.501 16 F N 0.560 120.387 119.950 -0.205 0.000 2.574 16 F HA 0.483 5.009 4.527 -0.001 0.000 0.313 16 F C 0.458 176.201 175.800 -0.094 0.000 1.130 16 F CA -0.526 57.405 58.000 -0.116 0.000 0.936 16 F CB 1.863 40.808 39.000 -0.092 0.000 1.219 16 F HN 0.732 nan 8.300 nan 0.000 0.445 17 E N 4.939 124.706 120.200 -0.722 0.000 2.183 17 E HA -0.343 4.006 4.350 -0.001 0.000 0.196 17 E C -0.117 176.321 176.600 -0.271 0.000 1.364 17 E CA 0.784 56.854 56.400 -0.551 0.000 0.700 17 E CB -1.015 28.253 29.700 -0.719 0.000 1.106 17 E HN 0.751 nan 8.360 nan 0.000 0.347 18 N N -0.514 118.073 118.700 -0.188 0.000 2.713 18 N HA -0.221 4.519 4.740 -0.001 0.000 0.251 18 N C -0.357 175.075 175.510 -0.130 0.000 1.117 18 N CA 1.899 54.871 53.050 -0.129 0.000 0.770 18 N CB -0.603 37.821 38.487 -0.106 0.000 1.137 18 N HN 0.601 nan 8.380 nan 0.000 0.566 19 Q N -0.536 119.176 119.800 -0.147 0.000 2.552 19 Q HA 0.606 4.946 4.340 -0.001 0.000 0.289 19 Q C 0.064 175.921 176.000 -0.239 0.000 1.097 19 Q CA -0.940 54.767 55.803 -0.159 0.000 0.812 19 Q CB 1.443 30.103 28.738 -0.130 0.000 1.460 19 Q HN 0.122 nan 8.270 nan 0.000 0.452 20 L N 2.139 123.159 121.223 -0.337 0.000 2.410 20 L HA 0.140 4.479 4.340 -0.001 0.000 0.273 20 L C -1.629 174.827 176.870 -0.689 0.000 1.152 20 L CA -1.275 53.156 54.840 -0.681 0.000 0.855 20 L CB 0.264 41.887 42.059 -0.727 0.000 1.129 20 L HN 0.468 nan 8.230 nan 0.000 0.463 21 P HA -0.047 nan 4.420 nan 0.000 0.229 21 P C -0.888 176.190 177.300 -0.370 0.000 1.160 21 P CA 0.547 63.352 63.100 -0.491 0.000 0.777 21 P CB 0.098 31.565 31.700 -0.388 0.000 0.814 22 W N -1.508 119.589 121.300 -0.338 0.000 2.719 22 W HA 0.647 5.307 4.660 -0.001 0.000 0.352 22 W C -0.605 175.894 176.519 -0.033 0.000 1.085 22 W CA -1.173 56.023 57.345 -0.249 0.000 1.187 22 W CB -0.040 29.105 29.460 -0.525 0.000 1.417 22 W HN -0.210 nan 8.180 nan 0.000 0.557 23 H N 1.811 120.993 119.070 0.187 0.000 2.511 23 H HA 0.598 5.153 4.556 -0.001 0.000 0.328 23 H C -1.476 173.924 175.328 0.120 0.000 1.044 23 H CA -0.904 55.220 56.048 0.126 0.000 1.212 23 H CB 1.292 31.092 29.762 0.064 0.000 1.428 23 H HN 0.473 nan 8.280 nan 0.000 0.483 24 L N 8.853 129.866 121.223 -0.350 0.000 2.492 24 L HA 0.322 4.662 4.340 -0.001 0.000 0.259 24 L C -2.166 174.503 176.870 -0.335 0.000 1.229 24 L CA -1.833 52.834 54.840 -0.289 0.000 0.903 24 L CB 1.650 43.548 42.059 -0.269 0.000 1.114 24 L HN 0.557 nan 8.230 nan 0.000 0.494 25 P HA -0.137 nan 4.420 nan 0.000 0.216 25 P C 1.344 178.606 177.300 -0.063 0.000 1.153 25 P CA 1.213 64.198 63.100 -0.191 0.000 0.858 25 P CB 0.282 31.941 31.700 -0.069 0.000 0.789 26 N N -0.492 118.190 118.700 -0.030 0.000 2.137 26 N HA -0.218 4.522 4.740 -0.001 0.000 0.190 26 N C 1.488 177.094 175.510 0.161 0.000 1.017 26 N CA 1.727 54.829 53.050 0.087 0.000 0.859 26 N CB -0.584 38.009 38.487 0.177 0.000 1.002 26 N HN 0.152 nan 8.380 nan 0.000 0.428 27 D N 0.256 120.716 120.400 0.099 0.000 2.234 27 D HA 0.006 4.646 4.640 -0.001 0.000 0.205 27 D C 2.158 178.569 176.300 0.186 0.000 0.962 27 D CA 0.404 54.538 54.000 0.225 0.000 0.855 27 D CB 0.086 40.936 40.800 0.083 0.000 0.951 27 D HN 0.202 nan 8.370 nan 0.000 0.500 28 L N -0.000 121.274 121.223 0.085 0.000 2.109 28 L HA -0.009 4.331 4.340 -0.001 0.000 0.207 28 L C 2.503 179.400 176.870 0.045 0.000 1.086 28 L CA 0.797 55.680 54.840 0.072 0.000 0.760 28 L CB -0.400 41.682 42.059 0.038 0.000 0.910 28 L HN -0.034 nan 8.230 nan 0.000 0.437 29 K N -0.494 119.930 120.400 0.039 0.000 2.074 29 K HA -0.281 4.038 4.320 -0.001 0.000 0.209 29 K C 2.307 178.900 176.600 -0.012 0.000 1.048 29 K CA 1.514 57.809 56.287 0.013 0.000 0.926 29 K CB -0.220 32.296 32.500 0.027 0.000 0.713 29 K HN 0.394 nan 8.250 nan 0.000 0.444 30 H N -0.204 118.811 119.070 -0.090 0.000 2.353 30 H HA -0.093 4.463 4.556 -0.001 0.000 0.300 30 H C 1.887 177.100 175.328 -0.191 0.000 1.090 30 H CA 1.730 57.651 56.048 -0.211 0.000 1.327 30 H CB 0.196 29.813 29.762 -0.243 0.000 1.383 30 H HN 0.071 nan 8.280 nan 0.000 0.508 31 V N 1.493 121.342 119.914 -0.109 0.000 2.295 31 V HA -0.231 3.889 4.120 -0.001 0.000 0.246 31 V C 2.723 178.644 176.094 -0.287 0.000 1.049 31 V CA 2.034 64.221 62.300 -0.188 0.000 1.024 31 V CB -0.573 31.286 31.823 0.060 0.000 0.648 31 V HN 0.356 nan 8.190 nan 0.000 0.447 32 K N 0.178 120.473 120.400 -0.175 0.000 2.044 32 K HA -0.273 4.047 4.320 -0.001 0.000 0.210 32 K C 2.364 178.836 176.600 -0.213 0.000 1.049 32 K CA 1.959 58.147 56.287 -0.165 0.000 0.927 32 K CB -0.198 32.249 32.500 -0.090 0.000 0.713 32 K HN 0.320 nan 8.250 nan 0.000 0.443 33 K N 0.548 120.807 120.400 -0.234 0.000 2.032 33 K HA -0.133 4.186 4.320 -0.001 0.000 0.209 33 K C 2.229 178.633 176.600 -0.327 0.000 1.048 33 K CA 1.448 57.593 56.287 -0.237 0.000 0.927 33 K CB -0.104 32.253 32.500 -0.238 0.000 0.712 33 K HN 0.171 nan 8.250 nan 0.000 0.441 34 L N 0.306 121.208 121.223 -0.536 0.000 2.141 34 L HA -0.152 4.187 4.340 -0.001 0.000 0.209 34 L C 2.375 178.737 176.870 -0.847 0.000 1.094 34 L CA 1.497 55.896 54.840 -0.734 0.000 0.763 34 L CB -0.169 41.262 42.059 -1.047 0.000 0.908 34 L HN 0.294 nan 8.230 nan 0.000 0.437 35 S N -3.417 111.851 115.700 -0.720 0.000 2.514 35 S HA 0.049 4.518 4.470 -0.001 0.000 0.223 35 S C 0.996 175.509 174.600 -0.144 0.000 1.046 35 S CA -0.302 57.498 58.200 -0.667 0.000 0.914 35 S CB -0.252 62.506 63.200 -0.736 0.000 0.807 35 S HN 0.157 nan 8.310 nan 0.000 0.497 36 T N 2.826 117.313 114.554 -0.113 0.000 2.849 36 T HA 0.410 4.760 4.350 -0.001 0.000 0.289 36 T C 1.309 176.072 174.700 0.104 0.000 1.010 36 T CA 1.336 63.425 62.100 -0.019 0.000 1.161 36 T CB 0.001 68.840 68.868 -0.049 0.000 0.989 36 T HN 1.099 nan 8.240 nan 0.000 0.523 37 G N 2.730 111.523 108.800 -0.013 0.000 2.176 37 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.253 37 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.253 37 G C 0.008 174.670 174.900 -0.396 0.000 0.979 37 G CA 0.496 45.482 45.100 -0.189 0.000 0.641 37 G HN 0.843 nan 8.290 nan 0.000 0.530 38 H N -0.934 118.137 119.070 0.003 0.000 3.971 38 H HA 0.795 5.351 4.556 -0.001 0.000 0.370 38 H C -0.227 175.114 175.328 0.021 0.000 1.647 38 H CA 0.050 56.133 56.048 0.058 0.000 1.211 38 H CB 0.438 30.311 29.762 0.186 0.000 1.343 38 H HN 0.106 nan 8.280 nan 0.000 0.748 39 T N 1.798 116.487 114.554 0.224 0.000 2.812 39 T HA 0.472 4.822 4.350 -0.001 0.000 0.282 39 T C -0.655 174.090 174.700 0.075 0.000 0.990 39 T CA -0.680 61.475 62.100 0.091 0.000 0.960 39 T CB 0.359 69.266 68.868 0.066 0.000 0.948 39 T HN 0.180 nan 8.240 nan 0.000 0.438 40 L N 3.523 124.719 121.223 -0.046 0.000 2.282 40 L HA 0.624 4.963 4.340 -0.001 0.000 0.288 40 L C -0.392 176.462 176.870 -0.027 0.000 1.033 40 L CA -1.007 53.765 54.840 -0.114 0.000 0.807 40 L CB 1.398 43.206 42.059 -0.419 0.000 1.209 40 L HN 0.297 nan 8.230 nan 0.000 0.423 41 V N 5.300 125.238 119.914 0.041 0.000 2.398 41 V HA 0.542 4.661 4.120 -0.001 0.000 0.286 41 V C 0.108 176.253 176.094 0.086 0.000 1.026 41 V CA -0.422 61.894 62.300 0.027 0.000 0.868 41 V CB 1.535 33.354 31.823 -0.006 0.000 0.982 41 V HN 0.816 nan 8.190 nan 0.000 0.443 42 M N 3.564 123.194 119.600 0.051 0.000 2.531 42 M HA 0.840 5.320 4.480 -0.001 0.000 0.286 42 M C 0.019 176.304 176.300 -0.025 0.000 1.232 42 M CA -0.538 54.805 55.300 0.071 0.000 0.877 42 M CB 2.113 34.856 32.600 0.239 0.000 1.726 42 M HN 0.573 nan 8.290 nan 0.000 0.463 43 G N 1.091 109.855 108.800 -0.059 0.000 2.634 43 G HA2 0.226 4.185 3.960 -0.001 0.000 0.255 43 G HA3 0.226 4.185 3.960 -0.001 0.000 0.255 43 G C 0.391 175.276 174.900 -0.025 0.000 1.205 43 G CA -0.540 44.516 45.100 -0.074 0.000 0.884 43 G HN 0.941 nan 8.290 nan 0.000 0.549 44 R N 0.274 120.745 120.500 -0.048 0.000 2.081 44 R HA -0.074 4.265 4.340 -0.001 0.000 0.235 44 R C 2.286 178.650 176.300 0.107 0.000 1.131 44 R CA 1.624 57.728 56.100 0.008 0.000 0.960 44 R CB -0.374 29.910 30.300 -0.026 0.000 0.856 44 R HN 0.625 nan 8.270 nan 0.000 0.436 45 K N -0.675 119.752 120.400 0.045 0.000 2.057 45 K HA -0.074 4.245 4.320 -0.001 0.000 0.207 45 K C 2.116 178.732 176.600 0.028 0.000 1.049 45 K CA 1.955 58.261 56.287 0.032 0.000 0.931 45 K CB -0.166 32.332 32.500 -0.002 0.000 0.714 45 K HN 0.183 nan 8.250 nan 0.000 0.440 46 T N 1.228 115.796 114.554 0.024 0.000 2.708 46 T HA -0.170 4.179 4.350 -0.001 0.000 0.266 46 T C 1.462 176.219 174.700 0.094 0.000 1.037 46 T CA 1.328 63.440 62.100 0.020 0.000 1.146 46 T CB -0.361 68.502 68.868 -0.009 0.000 0.865 46 T HN 0.238 nan 8.240 nan 0.000 0.435 47 F N 1.817 121.789 119.950 0.036 0.000 2.095 47 F HA -0.155 4.371 4.527 -0.001 0.000 0.298 47 F C 2.394 178.239 175.800 0.075 0.000 1.104 47 F CA 1.586 59.633 58.000 0.079 0.000 1.232 47 F CB -0.108 38.956 39.000 0.106 0.000 0.987 47 F HN 0.063 nan 8.300 nan 0.000 0.475 48 E N -0.211 120.001 120.200 0.021 0.000 2.153 48 E HA -0.202 4.147 4.350 -0.001 0.000 0.194 48 E C 2.386 178.895 176.600 -0.153 0.000 0.988 48 E CA 1.257 57.604 56.400 -0.088 0.000 0.811 48 E CB -0.329 29.404 29.700 0.054 0.000 0.746 48 E HN 0.372 nan 8.360 nan 0.000 0.466 49 S N -0.565 115.073 115.700 -0.105 0.000 2.368 49 S HA -0.081 4.388 4.470 -0.001 0.000 0.224 49 S C 1.873 176.395 174.600 -0.130 0.000 1.029 49 S CA 0.948 59.086 58.200 -0.103 0.000 0.988 49 S CB -0.184 62.967 63.200 -0.082 0.000 0.838 49 S HN 0.256 nan 8.310 nan 0.000 0.462 50 I N 0.632 121.113 120.570 -0.149 0.000 2.202 50 I HA 0.059 4.228 4.170 -0.001 0.000 0.242 50 I C 2.352 178.316 176.117 -0.256 0.000 1.091 50 I CA 0.987 62.200 61.300 -0.144 0.000 1.368 50 I CB -0.766 37.198 38.000 -0.061 0.000 1.058 50 I HN 0.591 nan 8.210 nan 0.000 0.410 51 G N 1.513 110.004 108.800 -0.516 0.000 2.253 51 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.251 51 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.251 51 G C 0.361 174.985 174.900 -0.461 0.000 0.998 51 G CA 0.546 45.354 45.100 -0.486 0.000 0.621 51 G HN 0.567 nan 8.290 nan 0.000 0.524 52 K N -0.323 119.861 120.400 -0.360 0.000 2.532 52 K HA 0.702 5.021 4.320 -0.001 0.000 0.265 52 K C -3.388 173.260 176.600 0.080 0.000 0.948 52 K CA -2.197 54.036 56.287 -0.090 0.000 0.842 52 K CB 2.453 34.934 32.500 -0.032 0.000 1.392 52 K HN -0.002 nan 8.250 nan 0.000 0.436 53 P HA 0.036 nan 4.420 nan 0.000 0.269 53 P C -0.750 176.616 177.300 0.109 0.000 1.215 53 P CA -0.265 62.986 63.100 0.250 0.000 0.780 53 P CB 0.414 32.222 31.700 0.180 0.000 0.898 54 L N 4.365 125.632 121.223 0.073 0.000 2.290 54 L HA 0.293 4.632 4.340 -0.001 0.000 0.284 54 L C -2.022 174.843 176.870 -0.008 0.000 1.078 54 L CA -2.104 52.743 54.840 0.013 0.000 0.815 54 L CB 0.704 42.741 42.059 -0.037 0.000 1.162 54 L HN 0.185 nan 8.230 nan 0.000 0.435 55 P HA 0.031 nan 4.420 nan 0.000 0.264 55 P C -0.397 176.887 177.300 -0.027 0.000 1.193 55 P CA 0.336 63.429 63.100 -0.012 0.000 0.763 55 P CB 0.244 31.938 31.700 -0.010 0.000 0.810 56 N N 0.076 118.761 118.700 -0.025 0.000 2.990 56 N HA -0.142 4.598 4.740 -0.001 0.000 0.247 56 N C -0.133 175.352 175.510 -0.041 0.000 1.096 56 N CA 0.165 53.196 53.050 -0.032 0.000 0.797 56 N CB -0.775 37.693 38.487 -0.033 0.000 1.114 56 N HN 0.578 nan 8.380 nan 0.000 0.549 57 R N -0.521 119.955 120.500 -0.040 0.000 2.733 57 R HA 0.413 4.753 4.340 -0.001 0.000 0.272 57 R C -1.397 174.883 176.300 -0.033 0.000 1.029 57 R CA -0.959 55.117 56.100 -0.041 0.000 0.888 57 R CB 1.177 31.442 30.300 -0.058 0.000 1.251 57 R HN 0.084 nan 8.270 nan 0.000 0.464 58 R N 1.645 122.131 120.500 -0.024 0.000 2.296 58 R HA 0.171 4.510 4.340 -0.001 0.000 0.323 58 R C -0.843 175.438 176.300 -0.032 0.000 1.067 58 R CA -0.003 56.084 56.100 -0.021 0.000 0.946 58 R CB 0.378 30.670 30.300 -0.012 0.000 0.991 58 R HN 0.576 nan 8.270 nan 0.000 0.448 59 N N 4.189 122.874 118.700 -0.026 0.000 2.439 59 N HA 0.146 4.886 4.740 -0.001 0.000 0.249 59 N C -1.124 174.358 175.510 -0.047 0.000 1.003 59 N CA -0.419 52.617 53.050 -0.023 0.000 0.942 59 N CB 2.094 40.602 38.487 0.037 0.000 1.115 59 N HN 0.191 nan 8.380 nan 0.000 0.505 60 V N 2.791 122.669 119.914 -0.060 0.000 2.459 60 V HA 0.343 4.463 4.120 -0.001 0.000 0.295 60 V C 0.168 176.179 176.094 -0.138 0.000 1.029 60 V CA -0.732 61.508 62.300 -0.100 0.000 0.874 60 V CB 1.967 33.737 31.823 -0.087 0.000 0.985 60 V HN 0.284 nan 8.190 nan 0.000 0.438 61 V N 5.847 125.614 119.914 -0.245 0.000 2.409 61 V HA 0.401 4.520 4.120 -0.001 0.000 0.291 61 V C -0.339 175.519 176.094 -0.393 0.000 1.020 61 V CA -0.625 61.468 62.300 -0.345 0.000 0.848 61 V CB 1.693 33.145 31.823 -0.617 0.000 0.990 61 V HN 0.676 nan 8.190 nan 0.000 0.430 62 L N 5.408 126.464 121.223 -0.278 0.000 2.278 62 L HA 0.718 5.057 4.340 -0.001 0.000 0.287 62 L C 0.089 176.817 176.870 -0.236 0.000 1.072 62 L CA 1.110 55.806 54.840 -0.240 0.000 0.819 62 L CB 1.072 43.038 42.059 -0.155 0.000 1.176 62 L HN 0.847 nan 8.230 nan 0.000 0.435 63 T N 1.329 115.757 114.554 -0.210 0.000 2.894 63 T HA 0.321 4.670 4.350 -0.001 0.000 0.309 63 T C 0.754 175.507 174.700 0.088 0.000 1.208 63 T CA 0.052 62.080 62.100 -0.121 0.000 1.016 63 T CB 1.406 70.102 68.868 -0.288 0.000 1.192 63 T HN 0.665 nan 8.240 nan 0.000 0.491 64 S N 1.725 117.447 115.700 0.037 0.000 2.562 64 S HA 0.081 4.550 4.470 -0.001 0.000 0.221 64 S C 0.465 175.040 174.600 -0.042 0.000 0.975 64 S CA 0.187 58.395 58.200 0.013 0.000 0.918 64 S CB -0.166 63.028 63.200 -0.010 0.000 0.772 64 S HN 0.690 nan 8.310 nan 0.000 0.531 65 D N 2.871 123.290 120.400 0.032 0.000 2.352 65 D HA 0.174 4.813 4.640 -0.001 0.000 0.245 65 D C 1.418 177.756 176.300 0.063 0.000 1.224 65 D CA 0.274 54.308 54.000 0.056 0.000 0.879 65 D CB 1.421 42.310 40.800 0.148 0.000 1.057 65 D HN 0.340 nan 8.370 nan 0.000 0.491 66 T N 0.109 114.614 114.554 -0.082 0.000 3.007 66 T HA -0.103 4.247 4.350 -0.001 0.000 0.270 66 T C 1.693 176.429 174.700 0.059 0.000 1.107 66 T CA 0.668 62.712 62.100 -0.093 0.000 1.118 66 T CB 0.011 68.802 68.868 -0.129 0.000 0.889 66 T HN 0.144 nan 8.240 nan 0.000 0.506 67 S N 0.360 116.108 115.700 0.080 0.000 2.522 67 S HA 0.272 4.741 4.470 -0.001 0.000 0.227 67 S C 0.219 174.884 174.600 0.108 0.000 0.986 67 S CA -0.491 57.753 58.200 0.075 0.000 0.929 67 S CB -0.572 62.658 63.200 0.049 0.000 0.769 67 S HN 0.645 nan 8.310 nan 0.000 0.529 68 F N 3.528 123.504 119.950 0.044 0.000 2.538 68 F HA 0.220 4.747 4.527 -0.001 0.000 0.382 68 F C 0.275 176.085 175.800 0.017 0.000 1.069 68 F CA -0.068 57.952 58.000 0.034 0.000 1.138 68 F CB 0.088 39.116 39.000 0.047 0.000 1.068 68 F HN -0.045 nan 8.300 nan 0.000 0.556 69 N N 5.579 124.117 118.700 -0.271 0.000 2.653 69 N HA 0.283 5.023 4.740 -0.001 0.000 0.261 69 N C -1.706 173.611 175.510 -0.322 0.000 1.216 69 N CA -0.345 52.600 53.050 -0.175 0.000 0.784 69 N CB 0.977 39.430 38.487 -0.058 0.000 1.327 69 N HN 0.247 nan 8.380 nan 0.000 0.539 70 V N 1.448 121.105 119.914 -0.428 0.000 2.966 70 V HA 0.481 4.600 4.120 -0.001 0.000 0.317 70 V C 0.092 176.113 176.094 -0.122 0.000 1.070 70 V CA -0.734 61.368 62.300 -0.329 0.000 1.008 70 V CB 1.711 33.274 31.823 -0.434 0.000 1.070 70 V HN 0.455 nan 8.190 nan 0.000 0.457 71 E N 1.757 121.926 120.200 -0.053 0.000 2.130 71 E HA 0.550 4.900 4.350 -0.001 0.000 0.284 71 E C 0.766 177.377 176.600 0.018 0.000 1.018 71 E CA 0.636 57.026 56.400 -0.015 0.000 0.817 71 E CB 0.823 30.519 29.700 -0.007 0.000 1.078 71 E HN 0.999 nan 8.360 nan 0.000 0.396 72 G N 1.671 110.476 108.800 0.009 0.000 2.176 72 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.232 72 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.232 72 G C -0.086 174.822 174.900 0.013 0.000 0.986 72 G CA -0.091 45.022 45.100 0.021 0.000 0.643 72 G HN 0.430 nan 8.290 nan 0.000 0.522 73 V N 1.380 121.287 119.914 -0.011 0.000 2.656 73 V HA 0.561 4.680 4.120 -0.001 0.000 0.307 73 V C -1.047 175.032 176.094 -0.024 0.000 1.051 73 V CA -1.094 61.182 62.300 -0.039 0.000 0.893 73 V CB 2.035 33.785 31.823 -0.122 0.000 0.999 73 V HN 0.245 nan 8.190 nan 0.000 0.426 74 D N 2.632 123.005 120.400 -0.044 0.000 2.168 74 D HA 0.437 5.077 4.640 -0.001 0.000 0.246 74 D C -0.486 175.756 176.300 -0.096 0.000 1.050 74 D CA -0.132 53.838 54.000 -0.050 0.000 0.857 74 D CB 2.716 43.484 40.800 -0.054 0.000 1.169 74 D HN 0.306 nan 8.370 nan 0.000 0.453 75 V N 2.949 122.800 119.914 -0.106 0.000 2.532 75 V HA 0.614 4.733 4.120 -0.001 0.000 0.295 75 V C -0.257 175.611 176.094 -0.378 0.000 1.041 75 V CA -0.458 61.689 62.300 -0.255 0.000 0.926 75 V CB 1.256 32.986 31.823 -0.154 0.000 0.992 75 V HN 0.517 nan 8.190 nan 0.000 0.457 76 I N 3.129 123.413 120.570 -0.477 0.000 3.042 76 I HA 0.645 4.814 4.170 -0.001 0.000 0.310 76 I C -0.308 175.479 176.117 -0.550 0.000 1.117 76 I CA -0.719 60.297 61.300 -0.473 0.000 1.003 76 I CB 2.442 40.297 38.000 -0.241 0.000 1.228 76 I HN 0.587 nan 8.210 nan 0.000 0.443 77 H N 1.510 120.532 119.070 -0.079 0.000 3.233 77 H HA 0.316 4.871 4.556 -0.001 0.000 0.263 77 H C -0.118 175.176 175.328 -0.056 0.000 1.168 77 H CA 0.232 56.238 56.048 -0.070 0.000 1.159 77 H CB 0.730 30.465 29.762 -0.045 0.000 1.593 77 H HN 0.774 nan 8.280 nan 0.000 0.580 78 S N -0.351 115.363 115.700 0.023 0.000 2.588 78 S HA 0.335 4.804 4.470 -0.001 0.000 0.275 78 S C 0.860 175.427 174.600 -0.054 0.000 1.130 78 S CA -0.758 57.442 58.200 -0.001 0.000 0.855 78 S CB 1.440 64.655 63.200 0.024 0.000 1.116 78 S HN -0.108 nan 8.310 nan 0.000 0.472 79 I N 1.254 121.788 120.570 -0.060 0.000 2.264 79 I HA -0.122 4.047 4.170 -0.001 0.000 0.248 79 I C 2.404 178.387 176.117 -0.223 0.000 1.111 79 I CA 1.388 62.608 61.300 -0.133 0.000 1.382 79 I CB -1.087 36.865 38.000 -0.081 0.000 1.060 79 I HN 0.767 nan 8.210 nan 0.000 0.418 80 E N 0.954 121.127 120.200 -0.046 0.000 2.130 80 E HA -0.234 4.116 4.350 -0.001 0.000 0.196 80 E C 1.679 178.283 176.600 0.006 0.000 0.998 80 E CA 1.142 57.596 56.400 0.089 0.000 0.806 80 E CB -0.325 29.461 29.700 0.143 0.000 0.738 80 E HN 0.496 nan 8.360 nan 0.000 0.459 81 D N 0.556 120.926 120.400 -0.050 0.000 2.158 81 D HA -0.171 4.468 4.640 -0.001 0.000 0.197 81 D C 2.087 178.327 176.300 -0.100 0.000 0.995 81 D CA 0.707 54.674 54.000 -0.055 0.000 0.846 81 D CB -0.334 40.420 40.800 -0.077 0.000 0.941 81 D HN 0.271 nan 8.370 nan 0.000 0.456 82 I N 0.223 120.653 120.570 -0.235 0.000 2.264 82 I HA -0.305 3.864 4.170 -0.001 0.000 0.248 82 I C 1.860 177.882 176.117 -0.159 0.000 1.111 82 I CA 1.043 62.190 61.300 -0.256 0.000 1.382 82 I CB -0.300 37.459 38.000 -0.402 0.000 1.060 82 I HN 0.017 nan 8.210 nan 0.000 0.418 83 Y N 0.181 120.489 120.300 0.013 0.000 2.571 83 Y HA -0.149 4.401 4.550 -0.000 0.000 0.294 83 Y C 2.243 178.151 175.900 0.013 0.000 1.141 83 Y CA 0.551 58.661 58.100 0.017 0.000 1.308 83 Y CB -0.546 37.925 38.460 0.018 0.000 1.002 83 Y HN 0.214 nan 8.280 nan 0.000 0.551 84 Q N -0.319 119.553 119.800 0.121 0.000 2.356 84 Q HA 0.216 4.555 4.340 -0.001 0.000 0.205 84 Q C -0.067 175.960 176.000 0.044 0.000 0.901 84 Q CA 0.082 55.930 55.803 0.076 0.000 0.938 84 Q CB 0.172 28.943 28.738 0.054 0.000 1.081 84 Q HN 0.359 nan 8.270 nan 0.000 0.517 85 L N 3.195 124.437 121.223 0.032 0.000 2.455 85 L HA 0.192 4.532 4.340 -0.001 0.000 0.272 85 L C -1.804 175.089 176.870 0.039 0.000 1.174 85 L CA -1.479 53.373 54.840 0.021 0.000 0.869 85 L CB 0.031 42.092 42.059 0.003 0.000 1.130 85 L HN 0.062 nan 8.230 nan 0.000 0.474 86 P HA 0.406 nan 4.420 nan 0.000 0.278 86 P C 0.159 177.493 177.300 0.056 0.000 1.238 86 P CA 0.175 63.299 63.100 0.041 0.000 0.794 86 P CB 1.603 33.320 31.700 0.027 0.000 0.955 87 G N 0.709 109.551 108.800 0.070 0.000 2.548 87 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.208 87 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.208 87 G C -1.110 173.889 174.900 0.164 0.000 1.308 87 G CA -0.592 44.572 45.100 0.106 0.000 0.924 87 G HN 0.898 nan 8.290 nan 0.000 0.540 88 H N -0.143 118.988 119.070 0.102 0.000 2.782 88 H HA 0.470 5.026 4.556 -0.000 0.000 0.285 88 H C -0.189 175.098 175.328 -0.068 0.000 1.093 88 H CA -0.410 55.627 56.048 -0.019 0.000 1.410 88 H CB 0.535 30.284 29.762 -0.021 0.000 1.439 88 H HN 0.362 nan 8.280 nan 0.000 0.469 89 V N 7.788 127.633 119.914 -0.114 0.000 2.328 89 V HA 0.111 4.230 4.120 -0.001 0.000 0.278 89 V C -0.442 175.451 176.094 -0.336 0.000 1.021 89 V CA -0.479 61.743 62.300 -0.129 0.000 0.838 89 V CB 0.377 32.191 31.823 -0.014 0.000 0.999 89 V HN 0.595 nan 8.190 nan 0.000 0.447 90 F N 5.032 124.878 119.950 -0.174 0.000 2.404 90 F HA 0.438 4.965 4.527 -0.000 0.000 0.358 90 F C 0.601 176.431 175.800 0.050 0.000 1.120 90 F CA -0.712 57.231 58.000 -0.096 0.000 1.144 90 F CB 0.744 39.635 39.000 -0.182 0.000 1.133 90 F HN 0.249 nan 8.300 nan 0.000 0.495 91 I N 4.877 125.606 120.570 0.266 0.000 2.505 91 I HA -0.117 4.052 4.170 -0.001 0.000 0.287 91 I C 0.518 176.921 176.117 0.477 0.000 1.104 91 I CA 0.675 62.150 61.300 0.291 0.000 1.387 91 I CB -0.388 37.775 38.000 0.271 0.000 1.404 91 I HN 0.757 nan 8.210 nan 0.000 0.528 92 F N 4.490 124.508 119.950 0.113 0.000 2.682 92 F HA 0.443 4.969 4.527 -0.001 0.000 0.308 92 F C 0.997 176.792 175.800 -0.009 0.000 1.093 92 F CA 0.427 58.513 58.000 0.143 0.000 1.244 92 F CB 0.808 39.854 39.000 0.077 0.000 1.052 92 F HN 0.648 nan 8.300 nan 0.000 0.573 93 G N 0.375 108.852 108.800 -0.538 0.000 2.423 93 G HA2 0.234 4.194 3.960 -0.001 0.000 0.684 93 G HA3 0.234 4.194 3.960 -0.001 0.000 0.684 93 G C -0.317 174.269 174.900 -0.523 0.000 1.309 93 G CA -0.672 43.796 45.100 -1.054 0.000 0.950 93 G HN 0.463 nan 8.290 nan 0.000 0.587 94 G N -1.498 107.058 108.800 -0.405 0.000 3.134 94 G HA2 0.536 4.495 3.960 -0.001 0.000 0.158 94 G HA3 0.536 4.495 3.960 -0.001 0.000 0.158 94 G C 1.139 175.864 174.900 -0.293 0.000 1.334 94 G CA 1.093 45.976 45.100 -0.363 0.000 1.001 94 G HN 1.095 nan 8.290 nan 0.000 0.600 95 Q N -0.545 119.269 119.800 0.024 0.000 2.112 95 Q HA -0.188 4.152 4.340 -0.001 0.000 0.206 95 Q C 2.499 178.539 176.000 0.066 0.000 0.987 95 Q CA 3.124 59.027 55.803 0.165 0.000 0.858 95 Q CB -0.629 28.211 28.738 0.170 0.000 0.905 95 Q HN 0.632 nan 8.270 nan 0.000 0.420 96 T N -0.702 113.847 114.554 -0.009 0.000 2.674 96 T HA -0.181 4.169 4.350 -0.001 0.000 0.265 96 T C 1.919 176.594 174.700 -0.042 0.000 1.039 96 T CA 1.276 63.366 62.100 -0.018 0.000 1.150 96 T CB -0.558 68.292 68.868 -0.030 0.000 0.864 96 T HN 0.337 nan 8.240 nan 0.000 0.427 97 L N -0.650 120.497 121.223 -0.127 0.000 2.056 97 L HA 0.092 4.432 4.340 -0.001 0.000 0.207 97 L C 2.677 179.520 176.870 -0.045 0.000 1.078 97 L CA 1.487 56.246 54.840 -0.134 0.000 0.749 97 L CB -0.466 41.456 42.059 -0.228 0.000 0.901 97 L HN 0.303 nan 8.230 nan 0.000 0.433 98 F N 0.542 120.508 119.950 0.027 0.000 2.095 98 F HA -0.295 4.231 4.527 -0.001 0.000 0.298 98 F C 2.516 178.248 175.800 -0.113 0.000 1.104 98 F CA 1.235 59.222 58.000 -0.022 0.000 1.232 98 F CB -0.153 38.825 39.000 -0.036 0.000 0.987 98 F HN 0.160 nan 8.300 nan 0.000 0.475 99 E N 0.076 120.328 120.200 0.086 0.000 2.150 99 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 99 E C 1.910 178.532 176.600 0.036 0.000 0.985 99 E CA 1.132 57.541 56.400 0.016 0.000 0.814 99 E CB -0.182 29.528 29.700 0.017 0.000 0.752 99 E HN 0.531 nan 8.360 nan 0.000 0.466 100 E N -0.270 119.956 120.200 0.043 0.000 2.152 100 E HA -0.081 4.269 4.350 -0.001 0.000 0.192 100 E C 1.608 178.255 176.600 0.077 0.000 0.983 100 E CA 0.732 57.159 56.400 0.045 0.000 0.818 100 E CB 0.204 29.916 29.700 0.019 0.000 0.758 100 E HN 0.186 nan 8.360 nan 0.000 0.467 101 M N -0.337 119.324 119.600 0.102 0.000 2.331 101 M HA 0.155 4.634 4.480 -0.001 0.000 0.266 101 M C 2.010 178.417 176.300 0.177 0.000 1.055 101 M CA 0.099 55.484 55.300 0.142 0.000 1.048 101 M CB 0.020 32.707 32.600 0.146 0.000 1.460 101 M HN 0.112 nan 8.290 nan 0.000 0.519 102 I N 1.476 122.133 120.570 0.146 0.000 2.248 102 I HA -0.308 3.862 4.170 -0.001 0.000 0.248 102 I C 1.026 177.303 176.117 0.267 0.000 1.107 102 I CA 1.697 63.095 61.300 0.163 0.000 1.373 102 I CB 0.102 38.119 38.000 0.028 0.000 1.055 102 I HN 0.179 nan 8.210 nan 0.000 0.418 103 D N 0.632 121.150 120.400 0.196 0.000 2.349 103 D HA -0.042 4.597 4.640 -0.001 0.000 0.224 103 D C 1.512 177.908 176.300 0.159 0.000 1.029 103 D CA 0.420 54.525 54.000 0.174 0.000 0.879 103 D CB 0.173 41.038 40.800 0.109 0.000 0.906 103 D HN 0.380 nan 8.370 nan 0.000 0.528 104 K N 0.149 120.668 120.400 0.198 0.000 2.435 104 K HA 0.113 4.433 4.320 -0.001 0.000 0.199 104 K C 0.937 177.669 176.600 0.219 0.000 1.153 104 K CA 0.080 56.486 56.287 0.198 0.000 0.974 104 K CB 0.751 33.404 32.500 0.255 0.000 0.997 104 K HN 0.091 nan 8.250 nan 0.000 0.547 105 V N 0.602 120.674 119.914 0.263 0.000 3.003 105 V HA 0.153 4.273 4.120 -0.001 0.000 0.305 105 V C 0.888 177.152 176.094 0.284 0.000 1.078 105 V CA -0.249 62.212 62.300 0.269 0.000 1.083 105 V CB 0.839 32.829 31.823 0.277 0.000 1.039 105 V HN -0.008 nan 8.190 nan 0.000 0.481 106 D N 1.647 122.190 120.400 0.237 0.000 2.120 106 D HA 0.026 4.665 4.640 -0.001 0.000 0.202 106 D C 0.371 176.863 176.300 0.319 0.000 0.972 106 D CA 1.729 55.855 54.000 0.211 0.000 0.837 106 D CB 0.065 40.957 40.800 0.154 0.000 0.989 106 D HN 0.990 nan 8.370 nan 0.000 0.469 107 D N -0.890 119.704 120.400 0.324 0.000 2.596 107 D HA 0.390 5.029 4.640 -0.001 0.000 0.262 107 D C -0.710 175.672 176.300 0.137 0.000 1.210 107 D CA -0.669 53.514 54.000 0.306 0.000 0.873 107 D CB 1.334 42.299 40.800 0.275 0.000 1.408 107 D HN -0.161 nan 8.370 nan 0.000 0.441 108 M N 0.134 119.696 119.600 -0.064 0.000 2.393 108 M HA 0.356 4.836 4.480 -0.001 0.000 0.299 108 M C -1.516 174.686 176.300 -0.163 0.000 1.103 108 M CA -0.788 54.429 55.300 -0.138 0.000 0.910 108 M CB 2.526 34.849 32.600 -0.461 0.000 1.659 108 M HN 0.278 nan 8.290 nan 0.000 0.445 109 Y N 3.510 123.861 120.300 0.085 0.000 2.504 109 Y HA 0.543 5.092 4.550 -0.001 0.000 0.339 109 Y C -0.200 175.718 175.900 0.030 0.000 0.974 109 Y CA -0.379 57.788 58.100 0.111 0.000 1.232 109 Y CB 0.501 39.049 38.460 0.146 0.000 1.108 109 Y HN 0.491 nan 8.280 nan 0.000 0.509 110 I N 3.191 123.790 120.570 0.048 0.000 2.378 110 I HA 0.296 4.466 4.170 -0.001 0.000 0.291 110 I C -0.292 175.769 176.117 -0.092 0.000 0.992 110 I CA -0.651 60.558 61.300 -0.152 0.000 1.154 110 I CB 1.813 39.610 38.000 -0.338 0.000 1.315 110 I HN 0.440 nan 8.210 nan 0.000 0.448 111 T N 5.711 120.177 114.554 -0.147 0.000 2.738 111 T HA 0.265 4.615 4.350 -0.001 0.000 0.298 111 T C 0.071 174.498 174.700 -0.455 0.000 0.962 111 T CA -0.408 61.545 62.100 -0.245 0.000 0.972 111 T CB 0.958 69.726 68.868 -0.166 0.000 0.928 111 T HN 0.191 nan 8.240 nan 0.000 0.474 112 V N 5.911 125.558 119.914 -0.446 0.000 2.405 112 V HA 0.175 4.294 4.120 -0.001 0.000 0.264 112 V C 0.467 176.325 176.094 -0.394 0.000 1.048 112 V CA -0.684 61.339 62.300 -0.461 0.000 0.966 112 V CB -0.025 31.637 31.823 -0.269 0.000 1.015 112 V HN 0.709 nan 8.190 nan 0.000 0.477 113 I N 5.152 125.435 120.570 -0.478 0.000 2.396 113 I HA 0.223 4.393 4.170 -0.001 0.000 0.289 113 I C 0.940 176.932 176.117 -0.208 0.000 1.056 113 I CA -0.025 60.989 61.300 -0.477 0.000 1.365 113 I CB 0.844 38.242 38.000 -1.004 0.000 1.407 113 I HN 0.607 nan 8.210 nan 0.000 0.509 114 E N 5.966 126.092 120.200 -0.123 0.000 2.392 114 E HA 0.378 4.727 4.350 -0.001 0.000 0.307 114 E C 0.566 177.162 176.600 -0.006 0.000 1.505 114 E CA -0.133 56.233 56.400 -0.055 0.000 1.716 114 E CB 0.649 30.308 29.700 -0.069 0.000 1.450 114 E HN 0.832 nan 8.360 nan 0.000 0.484 115 G N 0.407 109.242 108.800 0.059 0.000 2.727 115 G HA2 0.535 4.495 3.960 -0.001 0.000 0.289 115 G HA3 0.535 4.495 3.960 -0.001 0.000 0.289 115 G C -1.073 173.875 174.900 0.080 0.000 1.418 115 G CA -0.798 44.320 45.100 0.029 0.000 0.818 115 G HN -0.013 nan 8.290 nan 0.000 0.486 116 K N 0.407 120.747 120.400 -0.100 0.000 2.483 116 K HA 0.495 4.815 4.320 -0.001 0.000 0.256 116 K C -1.443 175.072 176.600 -0.141 0.000 0.961 116 K CA -0.237 56.050 56.287 0.001 0.000 0.873 116 K CB 1.628 34.119 32.500 -0.014 0.000 1.107 116 K HN 0.305 nan 8.250 nan 0.000 0.432 117 F N 0.941 120.932 119.950 0.069 0.000 2.483 117 F HA 0.436 4.962 4.527 -0.001 0.000 0.329 117 F C 0.798 176.571 175.800 -0.045 0.000 1.064 117 F CA -1.102 56.922 58.000 0.040 0.000 0.986 117 F CB 1.284 40.373 39.000 0.150 0.000 1.218 117 F HN 0.304 nan 8.300 nan 0.000 0.484 118 R N 1.058 121.555 120.500 -0.006 0.000 2.442 118 R HA 0.537 4.877 4.340 -0.001 0.000 0.291 118 R C -0.382 175.756 176.300 -0.270 0.000 1.069 118 R CA 0.074 56.054 56.100 -0.200 0.000 1.022 118 R CB 0.130 30.160 30.300 -0.450 0.000 0.976 118 R HN 0.857 nan 8.270 nan 0.000 0.443 119 G N 1.790 110.542 108.800 -0.079 0.000 2.642 119 G HA2 0.274 4.234 3.960 -0.001 0.000 0.293 119 G HA3 0.274 4.234 3.960 -0.001 0.000 0.293 119 G C -1.013 174.064 174.900 0.295 0.000 1.341 119 G CA -0.575 44.550 45.100 0.042 0.000 0.916 119 G HN 0.750 nan 8.290 nan 0.000 0.474 120 D N -1.959 118.644 120.400 0.339 0.000 2.520 120 D HA 0.176 4.816 4.640 -0.001 0.000 0.223 120 D C 0.664 177.135 176.300 0.285 0.000 1.186 120 D CA 0.318 54.523 54.000 0.342 0.000 0.821 120 D CB 0.531 41.485 40.800 0.257 0.000 1.072 120 D HN 0.571 nan 8.370 nan 0.000 0.518 121 T N -2.547 112.089 114.554 0.136 0.000 2.916 121 T HA 0.710 5.060 4.350 -0.001 0.000 0.305 121 T C -1.044 173.653 174.700 -0.005 0.000 1.119 121 T CA -0.779 61.430 62.100 0.182 0.000 1.008 121 T CB 1.558 70.489 68.868 0.106 0.000 1.129 121 T HN -0.048 nan 8.240 nan 0.000 0.480 122 F N 0.876 120.923 119.950 0.161 0.000 2.578 122 F HA 0.638 5.164 4.527 -0.001 0.000 0.311 122 F C -0.534 175.401 175.800 0.224 0.000 1.094 122 F CA -1.347 56.759 58.000 0.177 0.000 0.923 122 F CB 1.972 41.041 39.000 0.114 0.000 1.230 122 F HN 0.709 nan 8.300 nan 0.000 0.450 123 F N 5.746 125.825 119.950 0.214 0.000 2.429 123 F HA 0.443 4.970 4.527 -0.001 0.000 0.348 123 F C -1.997 173.880 175.800 0.128 0.000 1.109 123 F CA -2.336 55.731 58.000 0.111 0.000 1.232 123 F CB 0.654 39.619 39.000 -0.058 0.000 1.157 123 F HN 0.144 nan 8.300 nan 0.000 0.564 124 P HA 0.153 nan 4.420 nan 0.000 0.271 124 P C -2.757 174.551 177.300 0.013 0.000 1.218 124 P CA -1.278 61.722 63.100 -0.166 0.000 0.780 124 P CB -0.022 31.526 31.700 -0.252 0.000 0.901 125 P HA 0.100 nan 4.420 nan 0.000 0.267 125 P C -1.002 176.378 177.300 0.132 0.000 1.200 125 P CA 0.601 63.718 63.100 0.028 0.000 0.772 125 P CB -0.074 31.614 31.700 -0.019 0.000 0.855 126 Y N -2.041 118.263 120.300 0.007 0.000 2.581 126 Y HA 0.711 5.260 4.550 -0.001 0.000 0.337 126 Y C -0.910 174.981 175.900 -0.015 0.000 1.108 126 Y CA -1.182 56.946 58.100 0.047 0.000 1.033 126 Y CB 0.875 39.361 38.460 0.044 0.000 1.318 126 Y HN 0.310 nan 8.280 nan 0.000 0.459 127 T N 1.538 116.197 114.554 0.176 0.000 2.856 127 T HA 0.423 4.773 4.350 -0.001 0.000 0.283 127 T C -0.263 174.541 174.700 0.173 0.000 1.008 127 T CA -0.546 61.590 62.100 0.061 0.000 0.997 127 T CB 0.455 69.378 68.868 0.092 0.000 0.992 127 T HN 0.587 nan 8.240 nan 0.000 0.454 128 F N 1.718 121.813 119.950 0.241 0.000 2.604 128 F HA 0.152 4.678 4.527 -0.001 0.000 0.298 128 F C 2.313 178.219 175.800 0.177 0.000 1.131 128 F CA 0.561 58.717 58.000 0.259 0.000 1.457 128 F CB -0.124 38.978 39.000 0.169 0.000 1.095 128 F HN 0.762 nan 8.300 nan 0.000 0.574 129 E N 0.271 120.626 120.200 0.257 0.000 2.333 129 E HA -0.216 4.134 4.350 -0.001 0.000 0.198 129 E C 0.792 177.438 176.600 0.076 0.000 1.007 129 E CA 1.528 58.013 56.400 0.142 0.000 0.845 129 E CB -0.019 29.736 29.700 0.092 0.000 0.766 129 E HN 0.287 nan 8.360 nan 0.000 0.507 130 D N -1.391 119.051 120.400 0.070 0.000 2.449 130 D HA 0.108 4.748 4.640 -0.001 0.000 0.210 130 D C -0.894 175.163 176.300 -0.403 0.000 1.094 130 D CA 0.255 54.137 54.000 -0.197 0.000 0.846 130 D CB 0.220 40.845 40.800 -0.291 0.000 1.003 130 D HN 0.131 nan 8.370 nan 0.000 0.504 131 W N 1.265 122.636 121.300 0.118 0.000 2.883 131 W HA 0.358 5.018 4.660 0.000 0.000 0.335 131 W C -0.227 176.408 176.519 0.195 0.000 1.083 131 W CA -1.031 56.387 57.345 0.122 0.000 1.233 131 W CB 1.533 31.049 29.460 0.094 0.000 1.412 131 W HN -0.322 nan 8.180 nan 0.000 0.490 132 E N 1.458 121.865 120.200 0.345 0.000 2.183 132 E HA 0.552 4.901 4.350 -0.001 0.000 0.271 132 E C -1.408 175.296 176.600 0.173 0.000 0.919 132 E CA -0.720 55.808 56.400 0.213 0.000 0.781 132 E CB 1.647 31.404 29.700 0.096 0.000 1.140 132 E HN 0.253 nan 8.360 nan 0.000 0.402 133 V N 5.032 125.021 119.914 0.126 0.000 2.352 133 V HA 0.174 4.293 4.120 -0.001 0.000 0.253 133 V C 1.107 177.202 176.094 0.002 0.000 1.083 133 V CA 0.555 62.900 62.300 0.074 0.000 0.993 133 V CB -0.067 31.769 31.823 0.022 0.000 1.111 133 V HN 0.919 nan 8.190 nan 0.000 0.490 134 A N 4.389 127.164 122.820 -0.075 0.000 1.969 134 A HA 0.139 4.458 4.320 -0.001 0.000 0.218 134 A C 1.108 178.687 177.584 -0.010 0.000 1.169 134 A CA 1.226 53.195 52.037 -0.114 0.000 0.635 134 A CB 0.007 18.779 19.000 -0.380 0.000 0.810 134 A HN 0.934 nan 8.150 nan 0.000 0.445 135 S N -2.776 112.947 115.700 0.038 0.000 2.567 135 S HA 0.594 5.063 4.470 -0.001 0.000 0.270 135 S C -0.766 173.888 174.600 0.091 0.000 1.152 135 S CA 0.012 58.263 58.200 0.086 0.000 0.835 135 S CB 1.303 64.591 63.200 0.147 0.000 1.115 135 S HN 0.735 nan 8.310 nan 0.000 0.459 136 S N 0.604 116.346 115.700 0.069 0.000 2.668 136 S HA 0.648 5.118 4.470 -0.001 0.000 0.277 136 S C -1.775 172.852 174.600 0.045 0.000 1.170 136 S CA -0.475 57.755 58.200 0.051 0.000 0.994 136 S CB 0.945 64.145 63.200 0.001 0.000 1.051 136 S HN 1.028 nan 8.310 nan 0.000 0.484 137 V N 5.101 125.057 119.914 0.069 0.000 2.447 137 V HA 0.401 4.521 4.120 -0.001 0.000 0.292 137 V C -0.221 175.874 176.094 0.001 0.000 1.021 137 V CA -0.810 61.536 62.300 0.077 0.000 0.850 137 V CB 1.598 33.524 31.823 0.172 0.000 1.005 137 V HN 0.905 nan 8.190 nan 0.000 0.426 138 E N 2.941 123.094 120.200 -0.080 0.000 2.417 138 E HA 0.309 4.659 4.350 -0.001 0.000 0.261 138 E C 0.795 177.244 176.600 -0.251 0.000 1.000 138 E CA 0.151 56.426 56.400 -0.208 0.000 0.919 138 E CB 0.976 30.577 29.700 -0.165 0.000 0.955 138 E HN 0.846 nan 8.360 nan 0.000 0.455 139 G N 3.269 111.702 108.800 -0.611 0.000 2.527 139 G HA2 0.047 4.007 3.960 -0.001 0.000 0.248 139 G HA3 0.047 4.007 3.960 -0.001 0.000 0.248 139 G C -0.219 174.419 174.900 -0.437 0.000 1.231 139 G CA -0.646 44.056 45.100 -0.664 0.000 0.838 139 G HN 0.290 nan 8.290 nan 0.000 0.570 140 K N 1.397 121.731 120.400 -0.109 0.000 2.234 140 K HA 0.253 4.572 4.320 -0.001 0.000 0.282 140 K C 0.219 176.844 176.600 0.042 0.000 1.039 140 K CA -0.271 56.001 56.287 -0.026 0.000 0.928 140 K CB 1.804 34.325 32.500 0.034 0.000 1.039 140 K HN 0.264 nan 8.250 nan 0.000 0.470 141 L N 2.736 123.970 121.223 0.018 0.000 2.399 141 L HA 0.222 4.562 4.340 -0.001 0.000 0.266 141 L C 0.435 177.333 176.870 0.046 0.000 1.114 141 L CA 0.064 54.937 54.840 0.054 0.000 0.804 141 L CB 0.887 42.961 42.059 0.025 0.000 1.146 141 L HN 0.837 nan 8.230 nan 0.000 0.451 142 D N -0.518 119.912 120.400 0.051 0.000 3.213 142 D HA 0.013 4.652 4.640 -0.001 0.000 0.357 142 D C 0.177 176.502 176.300 0.042 0.000 1.446 142 D CA -0.536 53.489 54.000 0.042 0.000 0.893 142 D CB 0.497 41.324 40.800 0.045 0.000 1.466 142 D HN 0.234 nan 8.370 nan 0.000 0.541 143 E N -0.722 119.501 120.200 0.039 0.000 2.152 143 E HA 0.018 4.368 4.350 -0.001 0.000 0.192 143 E C 1.050 177.679 176.600 0.049 0.000 0.983 143 E CA 1.307 57.731 56.400 0.039 0.000 0.818 143 E CB 0.116 29.836 29.700 0.034 0.000 0.758 143 E HN 0.332 nan 8.360 nan 0.000 0.467 144 K N 0.041 120.472 120.400 0.053 0.000 2.367 144 K HA 0.197 4.517 4.320 -0.001 0.000 0.194 144 K C -0.138 176.495 176.600 0.056 0.000 1.027 144 K CA 0.040 56.366 56.287 0.065 0.000 1.075 144 K CB 0.481 33.020 32.500 0.065 0.000 0.845 144 K HN 0.009 nan 8.250 nan 0.000 0.529 145 N N 1.297 120.025 118.700 0.047 0.000 2.648 145 N HA 0.072 4.812 4.740 -0.001 0.000 0.261 145 N C -0.198 175.345 175.510 0.055 0.000 1.138 145 N CA 0.113 53.178 53.050 0.026 0.000 0.804 145 N CB 1.754 40.267 38.487 0.043 0.000 1.237 145 N HN 0.050 nan 8.380 nan 0.000 0.532 146 T N -2.077 112.506 114.554 0.048 0.000 3.040 146 T HA 0.246 4.596 4.350 -0.001 0.000 0.266 146 T C 0.495 175.231 174.700 0.060 0.000 1.005 146 T CA -0.028 62.107 62.100 0.057 0.000 0.906 146 T CB 0.369 69.271 68.868 0.058 0.000 1.082 146 T HN 0.242 nan 8.240 nan 0.000 0.531 147 I N 3.428 124.033 120.570 0.058 0.000 2.359 147 I HA 0.516 4.686 4.170 -0.001 0.000 0.294 147 I C -2.748 173.435 176.117 0.110 0.000 0.987 147 I CA -2.770 58.569 61.300 0.063 0.000 1.225 147 I CB 1.469 39.524 38.000 0.091 0.000 1.366 147 I HN -0.149 nan 8.210 nan 0.000 0.466 148 P HA 0.210 nan 4.420 nan 0.000 0.268 148 P C -1.556 175.747 177.300 0.006 0.000 1.205 148 P CA 0.409 63.522 63.100 0.022 0.000 0.771 148 P CB 0.328 31.996 31.700 -0.052 0.000 0.858 149 H N -1.175 117.725 119.070 -0.284 0.000 3.079 149 H HA 0.539 5.095 4.556 -0.001 0.000 0.356 149 H C -1.471 173.546 175.328 -0.518 0.000 1.221 149 H CA -0.849 54.943 56.048 -0.428 0.000 1.185 149 H CB 0.567 30.010 29.762 -0.530 0.000 1.882 149 H HN 0.151 nan 8.280 nan 0.000 0.543 150 T N 2.777 117.028 114.554 -0.505 0.000 2.841 150 T HA 0.361 4.710 4.350 -0.001 0.000 0.285 150 T C -0.542 173.864 174.700 -0.489 0.000 0.991 150 T CA -0.567 61.240 62.100 -0.488 0.000 0.966 150 T CB 0.492 69.209 68.868 -0.253 0.000 0.962 150 T HN 0.302 nan 8.240 nan 0.000 0.438 151 F N 3.116 122.967 119.950 -0.167 0.000 2.444 151 F HA 0.419 4.945 4.527 -0.001 0.000 0.360 151 F C 0.359 176.139 175.800 -0.034 0.000 1.106 151 F CA -1.023 56.883 58.000 -0.157 0.000 1.170 151 F CB 0.153 39.010 39.000 -0.237 0.000 1.113 151 F HN 0.216 nan 8.300 nan 0.000 0.521 152 L N 4.080 125.390 121.223 0.145 0.000 2.307 152 L HA 0.389 4.728 4.340 -0.001 0.000 0.284 152 L C -0.218 176.763 176.870 0.185 0.000 1.023 152 L CA -0.606 54.314 54.840 0.134 0.000 0.810 152 L CB 1.594 43.708 42.059 0.091 0.000 1.231 152 L HN 0.640 nan 8.230 nan 0.000 0.423 153 H N 4.915 124.002 119.070 0.029 0.000 2.551 153 H HA 0.531 5.087 4.556 -0.001 0.000 0.321 153 H C -1.356 173.923 175.328 -0.080 0.000 1.028 153 H CA -0.797 55.167 56.048 -0.139 0.000 1.215 153 H CB 1.114 30.799 29.762 -0.127 0.000 1.414 153 H HN 0.457 nan 8.280 nan 0.000 0.480 154 L N 6.672 127.861 121.223 -0.057 0.000 2.334 154 L HA 0.485 4.825 4.340 -0.001 0.000 0.276 154 L C -0.487 176.428 176.870 0.075 0.000 1.014 154 L CA -0.925 53.919 54.840 0.007 0.000 0.815 154 L CB 2.298 44.352 42.059 -0.007 0.000 1.268 154 L HN 0.597 nan 8.230 nan 0.000 0.428 155 I N 2.226 122.920 120.570 0.207 0.000 2.533 155 I HA 0.358 4.527 4.170 -0.001 0.000 0.290 155 I C 0.009 176.274 176.117 0.247 0.000 1.056 155 I CA -0.674 60.753 61.300 0.211 0.000 1.057 155 I CB 2.257 40.247 38.000 -0.016 0.000 1.240 155 I HN 0.613 nan 8.210 nan 0.000 0.423 156 R N 5.691 126.243 120.500 0.087 0.000 2.585 156 R HA 0.090 4.430 4.340 -0.001 0.000 0.275 156 R C -0.145 176.010 176.300 -0.242 0.000 1.018 156 R CA 0.310 56.120 56.100 -0.483 0.000 1.072 156 R CB 0.615 30.593 30.300 -0.535 0.000 0.953 156 R HN 0.549 nan 8.270 nan 0.000 0.419 157 K N 0.000 120.231 120.400 -0.282 0.000 2.780 157 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 157 K CA 0.000 56.200 56.287 -0.145 0.000 0.838 157 K CB 0.000 32.436 32.500 -0.106 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543