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 1nbv_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLS LPVSLGDQAS IScRSSQSLV HSNGNTYLHW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVEAEDLGV YFcSQSTHVP DATA SEQUENCE LTFGAGTKLE LKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.273 176.300 -0.045 0.000 2.045 1 D CA 0.000 53.980 54.000 -0.034 0.000 0.868 1 D CB 0.000 40.769 40.800 -0.051 0.000 0.688 2 V N 0.983 120.890 119.914 -0.012 0.000 2.481 2 V HA 0.413 4.546 4.120 0.022 0.000 0.286 2 V C 0.928 177.036 176.094 0.024 0.000 1.042 2 V CA -0.953 61.348 62.300 0.003 0.000 0.928 2 V CB 1.693 33.546 31.823 0.050 0.000 0.986 2 V HN 0.116 nan 8.190 nan 0.000 0.462 3 V N 7.068 126.997 119.914 0.025 0.000 2.637 3 V HA 0.304 4.437 4.120 0.022 0.000 0.296 3 V C 0.036 176.164 176.094 0.057 0.000 1.046 3 V CA 0.146 62.471 62.300 0.041 0.000 1.066 3 V CB 0.954 32.798 31.823 0.035 0.000 0.968 3 V HN 0.829 nan 8.190 nan 0.000 0.483 4 M N 6.157 125.797 119.600 0.067 0.000 2.018 4 M HA 0.304 4.797 4.480 0.022 0.000 0.311 4 M C -0.386 175.970 176.300 0.093 0.000 0.928 4 M CA -0.159 55.187 55.300 0.076 0.000 0.911 4 M CB 1.253 33.887 32.600 0.056 0.000 1.447 4 M HN 0.591 nan 8.290 nan 0.000 0.407 5 T N 3.551 118.163 114.554 0.097 0.000 2.728 5 T HA 0.343 4.706 4.350 0.022 0.000 0.296 5 T C 0.330 175.105 174.700 0.125 0.000 0.940 5 T CA -0.346 61.814 62.100 0.101 0.000 1.013 5 T CB 1.029 69.947 68.868 0.084 0.000 0.912 5 T HN 0.497 nan 8.240 nan 0.000 0.484 6 Q N 1.790 121.670 119.800 0.134 0.000 2.221 6 Q HA 0.571 4.923 4.340 0.022 0.000 0.242 6 Q C -0.468 175.612 176.000 0.134 0.000 0.940 6 Q CA -0.554 55.350 55.803 0.168 0.000 0.896 6 Q CB 1.383 30.231 28.738 0.184 0.000 1.226 6 Q HN 0.520 nan 8.270 nan 0.000 0.463 7 T N 2.541 117.182 114.554 0.145 0.000 3.237 7 T HA 0.344 4.707 4.350 0.022 0.000 0.319 7 T C -2.466 172.289 174.700 0.091 0.000 1.037 7 T CA -0.847 61.314 62.100 0.101 0.000 1.048 7 T CB 1.918 70.840 68.868 0.090 0.000 1.081 7 T HN 0.446 nan 8.240 nan 0.000 0.455 8 P HA 0.449 nan 4.420 nan 0.000 0.345 8 P C 0.208 177.540 177.300 0.055 0.000 1.344 8 P CA -0.408 62.723 63.100 0.051 0.000 0.803 8 P CB 1.239 32.959 31.700 0.034 0.000 1.876 9 L N -1.914 119.331 121.223 0.036 0.000 2.433 9 L HA 0.282 4.635 4.340 0.022 0.000 0.200 9 L C 1.226 178.109 176.870 0.020 0.000 1.059 9 L CA 1.098 55.954 54.840 0.027 0.000 0.835 9 L CB -0.539 41.526 42.059 0.009 0.000 1.076 9 L HN 0.273 nan 8.230 nan 0.000 0.481 10 S N -0.072 115.637 115.700 0.015 0.000 2.501 10 S HA 0.613 5.096 4.470 0.022 0.000 0.301 10 S C -0.906 173.719 174.600 0.042 0.000 1.096 10 S CA -0.308 57.907 58.200 0.027 0.000 1.063 10 S CB 1.853 65.054 63.200 0.003 0.000 1.042 10 S HN 0.074 nan 8.310 nan 0.000 0.494 11 L N 6.285 127.544 121.223 0.060 0.000 2.471 11 L HA 0.543 4.896 4.340 0.022 0.000 0.263 11 L C -2.659 174.255 176.870 0.074 0.000 0.985 11 L CA -1.699 53.172 54.840 0.052 0.000 0.868 11 L CB 1.810 43.883 42.059 0.024 0.000 1.203 11 L HN 0.334 nan 8.230 nan 0.000 0.429 12 P HA 0.255 nan 4.420 nan 0.000 0.276 12 P C -0.969 176.369 177.300 0.063 0.000 1.243 12 P CA 0.057 63.229 63.100 0.120 0.000 0.768 12 P CB 1.618 33.421 31.700 0.171 0.000 0.856 13 V N 3.105 123.047 119.914 0.047 0.000 3.049 13 V HA 0.369 4.502 4.120 0.022 0.000 0.309 13 V C -0.273 175.821 176.094 0.001 0.000 1.148 13 V CA -0.483 61.824 62.300 0.012 0.000 0.990 13 V CB 2.740 34.559 31.823 -0.006 0.000 1.039 13 V HN 0.528 nan 8.190 nan 0.000 0.430 14 S N 3.998 119.690 115.700 -0.014 0.000 2.608 14 S HA 0.634 5.117 4.470 0.022 0.000 0.291 14 S C -0.422 174.162 174.600 -0.026 0.000 1.146 14 S CA -0.714 57.472 58.200 -0.024 0.000 1.043 14 S CB 1.379 64.563 63.200 -0.026 0.000 1.037 14 S HN 0.572 nan 8.310 nan 0.000 0.520 15 L N 2.594 123.801 121.223 -0.026 0.000 2.638 15 L HA 0.323 4.676 4.340 0.022 0.000 0.273 15 L C 1.334 178.184 176.870 -0.033 0.000 1.147 15 L CA 0.485 55.309 54.840 -0.027 0.000 0.941 15 L CB -0.787 41.259 42.059 -0.022 0.000 1.251 15 L HN 1.218 nan 8.230 nan 0.000 0.479 16 G N 2.027 110.802 108.800 -0.042 0.000 2.205 16 G HA2 -0.196 3.777 3.960 0.022 0.000 0.180 16 G HA3 -0.196 3.777 3.960 0.022 0.000 0.180 16 G C 0.068 174.936 174.900 -0.054 0.000 1.004 16 G CA -0.503 44.568 45.100 -0.048 0.000 0.670 16 G HN 0.558 nan 8.290 nan 0.000 0.496 17 D N 0.259 120.628 120.400 -0.052 0.000 2.369 17 D HA 0.428 5.081 4.640 0.022 0.000 0.241 17 D C 0.559 176.814 176.300 -0.075 0.000 1.271 17 D CA 0.334 54.302 54.000 -0.053 0.000 0.942 17 D CB 0.442 41.216 40.800 -0.043 0.000 1.129 17 D HN 0.180 nan 8.370 nan 0.000 0.476 18 Q N 0.689 120.445 119.800 -0.074 0.000 2.394 18 Q HA 0.524 4.877 4.340 0.022 0.000 0.259 18 Q C -1.585 174.358 176.000 -0.094 0.000 1.021 18 Q CA -0.774 54.972 55.803 -0.094 0.000 0.805 18 Q CB 1.205 29.893 28.738 -0.083 0.000 1.226 18 Q HN 0.445 nan 8.270 nan 0.000 0.476 19 A N 2.918 125.664 122.820 -0.123 0.000 2.293 19 A HA 0.651 4.984 4.320 0.022 0.000 0.302 19 A C -0.491 176.997 177.584 -0.160 0.000 1.119 19 A CA -0.381 51.576 52.037 -0.133 0.000 0.823 19 A CB 1.268 20.171 19.000 -0.162 0.000 1.097 19 A HN 0.614 nan 8.150 nan 0.000 0.491 20 S N 0.908 116.522 115.700 -0.143 0.000 2.721 20 S HA 0.471 4.954 4.470 0.022 0.000 0.264 20 S C -0.933 173.593 174.600 -0.124 0.000 1.161 20 S CA -0.323 57.791 58.200 -0.143 0.000 1.113 20 S CB -0.049 63.098 63.200 -0.089 0.000 1.079 20 S HN 0.506 nan 8.310 nan 0.000 0.479 21 I N 2.630 123.082 120.570 -0.197 0.000 2.365 21 I HA 0.437 4.620 4.170 0.022 0.000 0.291 21 I C 0.598 176.731 176.117 0.026 0.000 1.004 21 I CA 0.082 61.329 61.300 -0.089 0.000 1.311 21 I CB 1.773 39.701 38.000 -0.120 0.000 1.401 21 I HN 0.414 nan 8.210 nan 0.000 0.491 22 S N 4.805 120.612 115.700 0.179 0.000 2.593 22 S HA 0.745 5.228 4.470 0.022 0.000 0.297 22 S C -1.053 173.795 174.600 0.412 0.000 1.112 22 S CA -0.447 57.910 58.200 0.260 0.000 1.043 22 S CB 1.114 64.401 63.200 0.145 0.000 1.054 22 S HN 0.818 nan 8.310 nan 0.000 0.516 23 c N 4.361 123.218 118.600 0.429 0.000 2.811 23 c HA 0.824 5.407 4.570 0.022 0.000 0.352 23 c C -1.211 173.058 174.090 0.299 0.000 1.098 23 c CA -0.527 55.999 56.329 0.329 0.000 1.295 23 c CB 0.715 43.351 42.510 0.209 0.000 1.758 23 c HN 1.052 nan 8.230 nan 0.000 0.488 24 R N 2.527 123.152 120.500 0.209 0.000 2.854 24 R HA 0.855 5.208 4.340 0.022 0.000 0.271 24 R C -0.562 175.836 176.300 0.164 0.000 0.994 24 R CA -0.220 55.987 56.100 0.179 0.000 0.945 24 R CB 2.399 32.764 30.300 0.109 0.000 1.194 24 R HN 0.863 nan 8.270 nan 0.000 0.476 25 S N -0.882 114.918 115.700 0.166 0.000 2.689 25 S HA 0.330 4.813 4.470 0.022 0.000 0.306 25 S C 0.201 174.858 174.600 0.095 0.000 1.104 25 S CA -0.799 57.485 58.200 0.140 0.000 0.973 25 S CB 1.840 65.157 63.200 0.196 0.000 1.121 25 S HN 0.637 nan 8.310 nan 0.000 0.523 26 S N -0.411 115.334 115.700 0.075 0.000 2.503 26 S HA 0.185 4.668 4.470 0.022 0.000 0.215 26 S C 0.631 175.259 174.600 0.048 0.000 1.003 26 S CA -0.176 58.053 58.200 0.048 0.000 0.910 26 S CB -0.008 63.209 63.200 0.029 0.000 0.790 26 S HN 0.635 nan 8.310 nan 0.000 0.514 27 Q N 0.679 120.524 119.800 0.075 0.000 3.104 27 Q HA 0.569 4.922 4.340 0.022 0.000 0.202 27 Q C -0.778 175.298 176.000 0.128 0.000 1.152 27 Q CA -0.625 55.233 55.803 0.093 0.000 0.457 27 Q CB 0.868 29.666 28.738 0.099 0.000 5.162 27 Q HN 0.253 nan 8.270 nan 0.000 0.306 28 S N 0.040 115.840 115.700 0.167 0.000 2.594 28 S HA 0.381 4.864 4.470 0.022 0.000 0.296 28 S C -0.415 174.294 174.600 0.183 0.000 1.124 28 S CA -0.535 57.762 58.200 0.162 0.000 1.011 28 S CB 0.547 63.814 63.200 0.111 0.000 1.016 28 S HN 0.488 nan 8.310 nan 0.000 0.485 29 L N 4.651 125.985 121.223 0.185 0.000 2.688 29 L HA 0.248 4.601 4.340 0.022 0.000 0.234 29 L C 0.298 177.212 176.870 0.073 0.000 1.192 29 L CA -0.201 54.706 54.840 0.112 0.000 0.984 29 L CB 0.223 42.335 42.059 0.088 0.000 1.232 29 L HN 0.627 nan 8.230 nan 0.000 0.465 30 V N -3.722 116.231 119.914 0.064 0.000 2.406 30 V HA 0.299 4.432 4.120 0.022 0.000 0.272 30 V C 0.219 176.352 176.094 0.065 0.000 1.043 30 V CA -0.666 61.661 62.300 0.045 0.000 0.915 30 V CB 1.034 32.881 31.823 0.041 0.000 0.988 30 V HN 0.185 nan 8.190 nan 0.000 0.466 31 H N 3.304 122.390 119.070 0.025 0.000 2.294 31 H HA 0.484 5.053 4.556 0.021 0.000 0.318 31 H C 1.315 176.662 175.328 0.031 0.000 1.644 31 H CA 0.759 56.855 56.048 0.081 0.000 1.466 31 H CB 1.430 31.361 29.762 0.281 0.000 1.735 31 H HN 0.878 nan 8.280 nan 0.000 0.676 32 S N -0.577 115.303 115.700 0.300 0.000 2.574 32 S HA 0.050 4.533 4.470 0.022 0.000 0.160 32 S C 0.187 174.868 174.600 0.135 0.000 1.125 32 S CA -0.313 57.982 58.200 0.158 0.000 1.836 32 S CB -0.384 62.896 63.200 0.132 0.000 0.514 32 S HN 0.584 nan 8.310 nan 0.000 0.411 33 N N 0.604 119.369 118.700 0.108 0.000 2.231 33 N HA 0.372 5.125 4.740 0.022 0.000 0.223 33 N C 1.311 176.831 175.510 0.018 0.000 1.329 33 N CA 1.186 54.263 53.050 0.045 0.000 0.889 33 N CB -0.419 38.089 38.487 0.035 0.000 1.125 33 N HN 0.751 nan 8.380 nan 0.000 0.447 34 G N -0.599 108.191 108.800 -0.015 0.000 2.779 34 G HA2 -0.425 3.548 3.960 0.022 0.000 0.230 34 G HA3 -0.425 3.548 3.960 0.022 0.000 0.230 34 G C 0.095 174.829 174.900 -0.276 0.000 1.243 34 G CA 0.523 45.603 45.100 -0.034 0.000 0.769 34 G HN 0.907 nan 8.290 nan 0.000 0.516 35 N N -0.677 117.818 118.700 -0.342 0.000 5.071 35 N HA -0.194 4.559 4.740 0.022 0.000 0.359 35 N C 0.166 175.233 175.510 -0.739 0.000 1.477 35 N CA 1.480 54.303 53.050 -0.378 0.000 2.762 35 N CB -0.771 37.609 38.487 -0.178 0.000 0.485 35 N HN 1.465 nan 8.380 nan 0.000 0.771 36 T N 2.087 116.400 114.554 -0.402 0.000 2.406 36 T HA -0.206 4.157 4.350 0.022 0.000 0.186 36 T C -0.573 173.866 174.700 -0.435 0.000 1.170 36 T CA 0.846 62.769 62.100 -0.295 0.000 3.679 36 T CB -1.228 67.613 68.868 -0.045 0.000 0.673 36 T HN 0.271 nan 8.240 nan 0.000 0.243 37 Y N 5.195 125.402 120.300 -0.154 0.000 2.535 37 Y HA 0.577 5.140 4.550 0.021 0.000 0.349 37 Y C 0.419 176.016 175.900 -0.505 0.000 0.992 37 Y CA -1.217 56.698 58.100 -0.308 0.000 1.248 37 Y CB 0.606 38.967 38.460 -0.165 0.000 1.124 37 Y HN 0.616 nan 8.280 nan 0.000 0.520 38 L N 4.352 125.198 121.223 -0.629 0.000 2.445 38 L HA 0.672 5.025 4.340 0.022 0.000 0.262 38 L C -1.226 175.191 176.870 -0.755 0.000 0.974 38 L CA -0.320 54.084 54.840 -0.727 0.000 0.822 38 L CB 1.795 43.224 42.059 -1.050 0.000 1.339 38 L HN 0.630 nan 8.230 nan 0.000 0.409 39 H N 1.263 120.098 119.070 -0.392 0.000 2.931 39 H HA 0.480 5.049 4.556 0.022 0.000 0.331 39 H C -1.821 173.150 175.328 -0.596 0.000 1.273 39 H CA -0.720 55.116 56.048 -0.352 0.000 1.171 39 H CB 1.463 31.016 29.762 -0.349 0.000 1.898 39 H HN 0.579 nan 8.280 nan 0.000 0.562 40 W N 0.461 121.607 121.300 -0.256 0.000 2.915 40 W HA 0.444 5.115 4.660 0.018 0.000 0.337 40 W C -1.334 174.942 176.519 -0.404 0.000 1.102 40 W CA -0.525 56.732 57.345 -0.148 0.000 1.224 40 W CB 1.127 30.618 29.460 0.053 0.000 1.416 40 W HN 0.376 nan 8.180 nan 0.000 0.503 41 Y N 1.943 122.482 120.300 0.399 0.000 2.598 41 Y HA 0.703 5.266 4.550 0.022 0.000 0.340 41 Y C -0.449 175.543 175.900 0.154 0.000 1.038 41 Y CA -1.739 56.504 58.100 0.238 0.000 1.100 41 Y CB 1.540 40.119 38.460 0.198 0.000 1.281 41 Y HN 0.219 nan 8.280 nan 0.000 0.488 42 L N 2.550 123.860 121.223 0.145 0.000 2.372 42 L HA 0.485 4.838 4.340 0.022 0.000 0.274 42 L C -1.268 175.611 176.870 0.016 0.000 0.988 42 L CA -0.543 54.209 54.840 -0.146 0.000 0.833 42 L CB 1.736 43.651 42.059 -0.240 0.000 1.236 42 L HN 0.803 nan 8.230 nan 0.000 0.410 43 Q N 4.774 124.607 119.800 0.054 0.000 2.290 43 Q HA 0.377 4.729 4.340 0.022 0.000 0.259 43 Q C -1.140 174.873 176.000 0.022 0.000 0.941 43 Q CA -0.682 55.179 55.803 0.097 0.000 0.912 43 Q CB 1.660 30.545 28.738 0.245 0.000 1.244 43 Q HN 0.560 nan 8.270 nan 0.000 0.441 44 K N 5.048 125.463 120.400 0.024 0.000 2.159 44 K HA 0.374 4.707 4.320 0.022 0.000 0.266 44 K C -2.374 174.244 176.600 0.030 0.000 0.975 44 K CA -1.968 54.333 56.287 0.024 0.000 0.865 44 K CB 1.281 33.798 32.500 0.029 0.000 1.087 44 K HN 0.498 nan 8.250 nan 0.000 0.446 45 P HA -0.148 nan 4.420 nan 0.000 0.251 45 P C 0.365 177.681 177.300 0.027 0.000 1.154 45 P CA 1.042 64.162 63.100 0.034 0.000 0.805 45 P CB 0.022 31.745 31.700 0.037 0.000 0.759 46 G N 2.028 110.841 108.800 0.022 0.000 2.131 46 G HA2 -0.173 3.800 3.960 0.022 0.000 0.201 46 G HA3 -0.173 3.800 3.960 0.022 0.000 0.201 46 G C -0.220 174.686 174.900 0.010 0.000 1.000 46 G CA -0.285 44.823 45.100 0.014 0.000 0.680 46 G HN 0.602 nan 8.290 nan 0.000 0.514 47 Q N -0.585 119.221 119.800 0.010 0.000 2.615 47 Q HA 0.711 5.064 4.340 0.022 0.000 0.298 47 Q C 0.193 176.189 176.000 -0.007 0.000 1.023 47 Q CA -0.267 55.539 55.803 0.005 0.000 0.768 47 Q CB 1.526 30.273 28.738 0.014 0.000 1.500 47 Q HN 0.417 nan 8.270 nan 0.000 0.441 48 S N 0.337 116.027 115.700 -0.017 0.000 2.645 48 S HA 0.516 4.999 4.470 0.022 0.000 0.266 48 S C -2.428 172.160 174.600 -0.020 0.000 1.258 48 S CA -1.175 56.999 58.200 -0.043 0.000 0.990 48 S CB -0.020 63.150 63.200 -0.050 0.000 0.967 48 S HN 0.297 nan 8.310 nan 0.000 0.556 49 P HA 0.214 nan 4.420 nan 0.000 0.268 49 P C -0.666 176.677 177.300 0.071 0.000 1.204 49 P CA -0.055 63.052 63.100 0.012 0.000 0.768 49 P CB 0.319 31.940 31.700 -0.132 0.000 0.842 50 K N 3.001 123.476 120.400 0.125 0.000 2.240 50 K HA 0.288 4.621 4.320 0.022 0.000 0.271 50 K C -0.323 176.364 176.600 0.146 0.000 1.018 50 K CA -1.034 55.314 56.287 0.103 0.000 0.874 50 K CB 0.857 33.391 32.500 0.056 0.000 1.098 50 K HN 0.352 nan 8.250 nan 0.000 0.458 51 L N 4.787 126.053 121.223 0.072 0.000 2.462 51 L HA -0.031 4.322 4.340 0.022 0.000 0.272 51 L C 0.402 177.237 176.870 -0.058 0.000 1.166 51 L CA 0.416 55.196 54.840 -0.101 0.000 0.880 51 L CB 0.175 41.984 42.059 -0.416 0.000 1.142 51 L HN 0.526 nan 8.230 nan 0.000 0.473 52 L N 5.967 127.148 121.223 -0.070 0.000 2.356 52 L HA 0.354 4.707 4.340 0.022 0.000 0.193 52 L C 0.314 177.223 176.870 0.065 0.000 1.087 52 L CA 0.894 55.707 54.840 -0.045 0.000 0.817 52 L CB -0.209 41.757 42.059 -0.155 0.000 1.035 52 L HN 0.448 nan 8.230 nan 0.000 0.482 53 I N -0.504 120.123 120.570 0.095 0.000 2.582 53 I HA 0.275 4.458 4.170 0.022 0.000 0.292 53 I C -0.753 175.455 176.117 0.152 0.000 1.066 53 I CA -0.862 60.505 61.300 0.112 0.000 1.053 53 I CB 1.512 39.618 38.000 0.178 0.000 1.241 53 I HN 0.119 nan 8.210 nan 0.000 0.421 54 Y N 2.028 122.394 120.300 0.110 0.000 2.602 54 Y HA 0.597 5.159 4.550 0.020 0.000 0.330 54 Y C 0.339 176.211 175.900 -0.048 0.000 1.114 54 Y CA -1.966 56.203 58.100 0.114 0.000 1.182 54 Y CB 0.410 39.036 38.460 0.277 0.000 1.305 54 Y HN 0.503 nan 8.280 nan 0.000 0.502 55 K N 1.298 121.636 120.400 -0.103 0.000 3.834 55 K HA -0.199 4.134 4.320 0.022 0.000 0.276 55 K C 0.165 176.677 176.600 -0.146 0.000 0.850 55 K CA 1.050 57.232 56.287 -0.175 0.000 0.704 55 K CB -1.431 31.038 32.500 -0.051 0.000 1.644 55 K HN 0.818 nan 8.250 nan 0.000 0.440 56 V N -3.091 116.746 119.914 -0.128 0.000 0.421 56 V HA -0.442 3.691 4.120 0.022 0.000 0.092 56 V C 1.025 177.170 176.094 0.085 0.000 2.633 56 V CA 2.411 64.734 62.300 0.038 0.000 3.758 56 V CB -1.503 30.390 31.823 0.116 0.000 1.024 56 V HN 1.046 nan 8.190 nan 0.000 1.077 57 S N -1.938 113.747 115.700 -0.025 0.000 2.874 57 S HA 0.243 4.726 4.470 0.022 0.000 0.257 57 S C -0.127 174.402 174.600 -0.119 0.000 0.975 57 S CA 0.078 58.258 58.200 -0.034 0.000 1.326 57 S CB 0.055 63.251 63.200 -0.006 0.000 1.215 57 S HN 0.618 nan 8.310 nan 0.000 0.679 58 N N 2.277 120.804 118.700 -0.289 0.000 2.434 58 N HA 0.386 5.139 4.740 0.022 0.000 0.272 58 N C -0.404 174.908 175.510 -0.330 0.000 1.040 58 N CA -0.313 52.485 53.050 -0.419 0.000 0.956 58 N CB 1.320 39.306 38.487 -0.836 0.000 1.108 58 N HN 0.279 nan 8.380 nan 0.000 0.481 59 R N 0.924 121.360 120.500 -0.107 0.000 2.738 59 R HA 0.161 4.514 4.340 0.022 0.000 0.268 59 R C -0.056 176.344 176.300 0.167 0.000 1.062 59 R CA 0.033 56.155 56.100 0.037 0.000 1.158 59 R CB 0.311 30.651 30.300 0.068 0.000 1.046 59 R HN 0.409 nan 8.270 nan 0.000 0.493 60 F N 0.087 120.098 119.950 0.101 0.000 2.380 60 F HA 0.245 4.785 4.527 0.021 0.000 0.321 60 F C 0.505 176.377 175.800 0.121 0.000 1.103 60 F CA -0.694 57.426 58.000 0.201 0.000 1.067 60 F CB 1.354 40.464 39.000 0.183 0.000 1.265 60 F HN 0.372 nan 8.300 nan 0.000 0.517 61 S N 2.280 117.566 115.700 -0.690 0.000 2.887 61 S HA 0.330 4.812 4.470 0.022 0.000 0.337 61 S C 0.841 175.317 174.600 -0.207 0.000 1.209 61 S CA 1.132 59.047 58.200 -0.476 0.000 1.186 61 S CB -1.159 61.665 63.200 -0.627 0.000 0.925 61 S HN 1.538 nan 8.310 nan 0.000 0.522 62 G N 3.074 111.843 108.800 -0.052 0.000 2.157 62 G HA2 -0.220 3.752 3.960 0.022 0.000 0.239 62 G HA3 -0.220 3.752 3.960 0.022 0.000 0.239 62 G C 0.052 175.003 174.900 0.085 0.000 0.982 62 G CA -0.099 45.017 45.100 0.026 0.000 0.650 62 G HN 0.925 nan 8.290 nan 0.000 0.527 63 V N 2.170 122.148 119.914 0.107 0.000 2.555 63 V HA 0.385 4.518 4.120 0.022 0.000 0.286 63 V C -0.942 175.279 176.094 0.212 0.000 1.044 63 V CA -1.042 61.336 62.300 0.129 0.000 1.026 63 V CB 0.961 32.823 31.823 0.065 0.000 0.981 63 V HN 0.203 nan 8.190 nan 0.000 0.480 64 P HA 0.104 nan 4.420 nan 0.000 0.270 64 P C 0.221 177.668 177.300 0.245 0.000 1.223 64 P CA -0.275 62.965 63.100 0.234 0.000 0.785 64 P CB 0.415 32.246 31.700 0.218 0.000 0.923 65 D N 0.996 121.463 120.400 0.112 0.000 2.319 65 D HA -0.044 4.609 4.640 0.022 0.000 0.230 65 D C 0.611 176.917 176.300 0.010 0.000 1.094 65 D CA 0.146 54.191 54.000 0.075 0.000 0.856 65 D CB -0.161 40.663 40.800 0.039 0.000 0.915 65 D HN 0.350 nan 8.370 nan 0.000 0.517 66 R N -0.321 120.135 120.500 -0.072 0.000 2.313 66 R HA 0.195 4.548 4.340 0.022 0.000 0.199 66 R C -0.088 176.020 176.300 -0.319 0.000 0.958 66 R CA 0.090 56.051 56.100 -0.232 0.000 1.047 66 R CB -0.552 29.538 30.300 -0.351 0.000 0.955 66 R HN 0.025 nan 8.270 nan 0.000 0.481 67 F N 1.219 121.150 119.950 -0.031 0.000 2.415 67 F HA 0.453 4.992 4.527 0.020 0.000 0.348 67 F C 0.143 175.901 175.800 -0.071 0.000 1.119 67 F CA -0.814 57.151 58.000 -0.058 0.000 1.069 67 F CB 1.594 40.583 39.000 -0.019 0.000 1.124 67 F HN -0.102 nan 8.300 nan 0.000 0.472 68 S N 0.915 116.643 115.700 0.047 0.000 2.548 68 S HA 0.888 5.371 4.470 0.022 0.000 0.286 68 S C -0.395 174.163 174.600 -0.069 0.000 1.098 68 S CA -1.066 57.131 58.200 -0.005 0.000 0.930 68 S CB 1.837 65.024 63.200 -0.022 0.000 1.070 68 S HN 0.875 nan 8.310 nan 0.000 0.480 69 G N 0.625 109.411 108.800 -0.023 0.000 2.448 69 G HA2 0.692 4.665 3.960 0.022 0.000 0.324 69 G HA3 0.692 4.665 3.960 0.022 0.000 0.324 69 G C -0.912 174.033 174.900 0.076 0.000 1.203 69 G CA -0.702 44.412 45.100 0.024 0.000 0.954 69 G HN 0.765 nan 8.290 nan 0.000 0.480 70 S N -1.301 114.476 115.700 0.128 0.000 2.671 70 S HA 0.982 5.464 4.470 0.022 0.000 0.277 70 S C 0.042 174.761 174.600 0.198 0.000 1.165 70 S CA -0.074 58.194 58.200 0.113 0.000 0.822 70 S CB 1.846 65.072 63.200 0.044 0.000 1.150 70 S HN 2.186 nan 8.310 nan 0.000 0.479 71 G N 0.526 109.384 108.800 0.096 0.000 2.354 71 G HA2 0.420 4.393 3.960 0.022 0.000 0.582 71 G HA3 0.420 4.393 3.960 0.022 0.000 0.582 71 G C -1.022 173.811 174.900 -0.112 0.000 1.316 71 G CA -0.165 44.886 45.100 -0.082 0.000 0.995 71 G HN 1.799 nan 8.290 nan 0.000 0.573 72 S N -1.301 114.164 115.700 -0.390 0.000 2.537 72 S HA 0.867 5.350 4.470 0.022 0.000 0.271 72 S C 1.134 175.521 174.600 -0.356 0.000 1.148 72 S CA 0.725 58.802 58.200 -0.205 0.000 0.868 72 S CB 1.369 64.525 63.200 -0.073 0.000 1.115 72 S HN 3.000 nan 8.310 nan 0.000 0.461 73 G N 2.430 111.198 108.800 -0.054 0.000 4.230 73 G HA2 -0.422 3.551 3.960 0.022 0.000 0.340 73 G HA3 -0.422 3.551 3.960 0.022 0.000 0.340 73 G C 1.059 175.972 174.900 0.021 0.000 1.315 73 G CA 1.583 46.698 45.100 0.024 0.000 1.033 73 G HN 1.589 nan 8.290 nan 0.000 0.741 74 T N -0.042 114.425 114.554 -0.144 0.000 2.866 74 T HA 0.299 4.661 4.350 0.022 0.000 0.250 74 T C 0.613 175.198 174.700 -0.192 0.000 1.033 74 T CA 1.478 63.536 62.100 -0.071 0.000 1.145 74 T CB 0.039 68.874 68.868 -0.055 0.000 0.866 74 T HN 0.627 nan 8.240 nan 0.000 0.434 75 D N 0.233 120.340 120.400 -0.488 0.000 2.408 75 D HA 0.476 5.128 4.640 0.022 0.000 0.243 75 D C -1.369 174.567 176.300 -0.606 0.000 1.075 75 D CA -0.836 52.960 54.000 -0.340 0.000 0.832 75 D CB 0.683 41.401 40.800 -0.137 0.000 1.162 75 D HN 0.027 nan 8.370 nan 0.000 0.515 76 F N 0.864 120.905 119.950 0.150 0.000 2.594 76 F HA 0.659 5.199 4.527 0.022 0.000 0.335 76 F C 0.660 176.636 175.800 0.293 0.000 1.058 76 F CA -0.597 57.543 58.000 0.234 0.000 0.981 76 F CB 2.314 41.483 39.000 0.282 0.000 1.289 76 F HN 0.026 nan 8.300 nan 0.000 0.490 77 T N 2.108 116.919 114.554 0.429 0.000 3.105 77 T HA 0.425 4.788 4.350 0.022 0.000 0.321 77 T C -1.882 172.738 174.700 -0.134 0.000 1.135 77 T CA -0.444 61.742 62.100 0.143 0.000 1.053 77 T CB 1.783 70.676 68.868 0.042 0.000 1.133 77 T HN 0.428 nan 8.240 nan 0.000 0.463 78 L N 4.445 125.343 121.223 -0.542 0.000 2.280 78 L HA 0.598 4.951 4.340 0.022 0.000 0.287 78 L C -0.642 175.986 176.870 -0.403 0.000 1.023 78 L CA -0.443 53.934 54.840 -0.772 0.000 0.819 78 L CB 0.397 41.542 42.059 -1.524 0.000 1.212 78 L HN 0.383 nan 8.230 nan 0.000 0.420 79 K N 5.748 125.994 120.400 -0.256 0.000 2.123 79 K HA 0.568 4.901 4.320 0.022 0.000 0.259 79 K C -0.911 175.572 176.600 -0.195 0.000 0.960 79 K CA -0.720 55.453 56.287 -0.191 0.000 0.872 79 K CB 2.489 34.908 32.500 -0.135 0.000 1.079 79 K HN 0.593 nan 8.250 nan 0.000 0.440 80 I N 0.416 120.846 120.570 -0.234 0.000 2.595 80 I HA 0.149 4.332 4.170 0.022 0.000 0.276 80 I C 0.531 176.478 176.117 -0.284 0.000 1.109 80 I CA 0.166 61.257 61.300 -0.347 0.000 1.084 80 I CB 1.284 39.068 38.000 -0.360 0.000 1.206 80 I HN 0.543 nan 8.210 nan 0.000 0.486 81 S N 5.609 121.152 115.700 -0.263 0.000 2.359 81 S HA 0.025 4.508 4.470 0.022 0.000 0.222 81 S C 0.746 175.253 174.600 -0.155 0.000 1.038 81 S CA 1.388 59.479 58.200 -0.182 0.000 1.051 81 S CB -0.082 63.027 63.200 -0.153 0.000 0.944 81 S HN 0.632 nan 8.310 nan 0.000 0.433 82 R N 1.458 121.856 120.500 -0.170 0.000 2.363 82 R HA 0.379 4.732 4.340 0.022 0.000 0.297 82 R C -1.161 175.054 176.300 -0.141 0.000 1.208 82 R CA -0.288 55.736 56.100 -0.126 0.000 1.121 82 R CB 0.380 30.625 30.300 -0.091 0.000 1.124 82 R HN 0.061 nan 8.270 nan 0.000 0.561 83 V N 3.370 123.206 119.914 -0.131 0.000 2.625 83 V HA -0.128 4.005 4.120 0.022 0.000 0.305 83 V C 1.065 177.123 176.094 -0.060 0.000 1.055 83 V CA 1.070 63.307 62.300 -0.104 0.000 1.209 83 V CB -0.028 31.753 31.823 -0.070 0.000 0.877 83 V HN 0.582 nan 8.190 nan 0.000 0.489 84 E N 3.237 123.415 120.200 -0.037 0.000 2.390 84 E HA 0.593 4.956 4.350 0.022 0.000 0.249 84 E C 1.119 177.736 176.600 0.030 0.000 0.981 84 E CA -0.259 56.140 56.400 -0.003 0.000 0.860 84 E CB 1.355 31.058 29.700 0.006 0.000 1.278 84 E HN 0.545 nan 8.360 nan 0.000 0.416 85 A N 0.478 123.318 122.820 0.033 0.000 1.855 85 A HA -0.181 4.152 4.320 0.022 0.000 0.215 85 A C 1.790 179.417 177.584 0.072 0.000 1.191 85 A CA 1.555 53.618 52.037 0.043 0.000 0.613 85 A CB -0.478 18.539 19.000 0.028 0.000 0.829 85 A HN 0.704 nan 8.150 nan 0.000 0.442 86 E N -0.249 120.001 120.200 0.083 0.000 2.510 86 E HA -0.175 4.188 4.350 0.022 0.000 0.202 86 E C 0.199 176.898 176.600 0.166 0.000 1.072 86 E CA 0.871 57.336 56.400 0.108 0.000 0.883 86 E CB -0.086 29.679 29.700 0.108 0.000 0.818 86 E HN 0.543 nan 8.360 nan 0.000 0.548 87 D N -0.176 120.340 120.400 0.194 0.000 2.355 87 D HA -0.009 4.644 4.640 0.022 0.000 0.206 87 D C 0.092 176.583 176.300 0.319 0.000 1.010 87 D CA -0.028 54.167 54.000 0.326 0.000 0.875 87 D CB 0.149 41.127 40.800 0.297 0.000 0.966 87 D HN 0.109 nan 8.370 nan 0.000 0.512 88 L N 1.275 122.617 121.223 0.198 0.000 2.638 88 L HA 0.386 4.739 4.340 0.022 0.000 0.273 88 L C 1.035 177.988 176.870 0.138 0.000 1.147 88 L CA 0.565 55.507 54.840 0.170 0.000 0.941 88 L CB -0.111 42.011 42.059 0.105 0.000 1.251 88 L HN 0.034 nan 8.230 nan 0.000 0.479 89 G N 2.510 111.401 108.800 0.152 0.000 2.494 89 G HA2 0.416 4.389 3.960 0.022 0.000 0.308 89 G HA3 0.416 4.389 3.960 0.022 0.000 0.308 89 G C -1.699 173.177 174.900 -0.040 0.000 1.263 89 G CA -0.372 44.735 45.100 0.011 0.000 0.840 89 G HN 0.253 nan 8.290 nan 0.000 0.479 90 V N 0.056 119.855 119.914 -0.193 0.000 2.435 90 V HA 0.718 4.851 4.120 0.022 0.000 0.290 90 V C -1.364 174.346 176.094 -0.640 0.000 1.030 90 V CA -0.827 61.271 62.300 -0.337 0.000 0.881 90 V CB 0.991 32.611 31.823 -0.338 0.000 0.983 90 V HN 0.548 nan 8.190 nan 0.000 0.445 91 Y N 6.921 127.040 120.300 -0.302 0.000 2.342 91 Y HA 0.651 5.216 4.550 0.026 0.000 0.338 91 Y C -0.306 175.534 175.900 -0.100 0.000 0.965 91 Y CA -0.412 57.662 58.100 -0.044 0.000 1.159 91 Y CB 1.261 39.821 38.460 0.167 0.000 1.157 91 Y HN 0.579 nan 8.280 nan 0.000 0.486 92 F N 2.048 122.253 119.950 0.426 0.000 2.532 92 F HA 0.616 5.151 4.527 0.013 0.000 0.321 92 F C -0.094 175.889 175.800 0.304 0.000 1.089 92 F CA -1.626 56.599 58.000 0.375 0.000 0.926 92 F CB 0.888 40.099 39.000 0.352 0.000 1.168 92 F HN 0.436 nan 8.300 nan 0.000 0.459 93 c N 0.336 119.044 118.600 0.180 0.000 2.358 93 c HA 0.887 5.469 4.570 0.022 0.000 0.342 93 c C 0.027 174.061 174.090 -0.094 0.000 1.234 93 c CA -0.820 55.278 56.329 -0.386 0.000 1.969 93 c CB 0.652 42.649 42.510 -0.856 0.000 2.346 93 c HN 0.932 nan 8.230 nan 0.000 0.525 94 S N 1.934 117.529 115.700 -0.175 0.000 2.536 94 S HA 0.660 5.143 4.470 0.022 0.000 0.287 94 S C -1.028 173.467 174.600 -0.175 0.000 1.101 94 S CA -0.334 57.666 58.200 -0.334 0.000 0.950 94 S CB 1.636 64.476 63.200 -0.601 0.000 1.056 94 S HN 1.114 nan 8.310 nan 0.000 0.481 95 Q N 2.562 122.238 119.800 -0.207 0.000 2.347 95 Q HA 0.652 5.005 4.340 0.022 0.000 0.262 95 Q C -0.473 175.499 176.000 -0.047 0.000 0.980 95 Q CA -0.273 55.472 55.803 -0.096 0.000 0.867 95 Q CB 1.588 30.294 28.738 -0.054 0.000 1.242 95 Q HN 0.414 nan 8.270 nan 0.000 0.453 96 S N 2.302 118.031 115.700 0.048 0.000 2.554 96 S HA 0.059 4.542 4.470 0.022 0.000 0.226 96 S C 0.796 175.334 174.600 -0.103 0.000 0.980 96 S CA 0.076 58.276 58.200 0.000 0.000 0.939 96 S CB 0.343 63.599 63.200 0.093 0.000 0.832 96 S HN 0.798 nan 8.310 nan 0.000 0.486 97 T N 1.631 116.179 114.554 -0.010 0.000 2.770 97 T HA 0.038 4.401 4.350 0.022 0.000 0.263 97 T C 0.385 174.982 174.700 -0.171 0.000 1.039 97 T CA 1.048 63.128 62.100 -0.033 0.000 1.142 97 T CB -0.031 68.810 68.868 -0.046 0.000 0.868 97 T HN 0.428 nan 8.240 nan 0.000 0.435 98 H N 0.293 119.359 119.070 -0.007 0.000 2.569 98 H HA 0.526 5.095 4.556 0.021 0.000 0.357 98 H C -0.432 174.874 175.328 -0.037 0.000 1.153 98 H CA -0.949 55.080 56.048 -0.032 0.000 1.193 98 H CB 1.647 31.392 29.762 -0.028 0.000 1.602 98 H HN 0.092 nan 8.280 nan 0.000 0.523 99 V N 0.683 120.657 119.914 0.100 0.000 2.509 99 V HA 0.392 4.525 4.120 0.022 0.000 0.284 99 V C -2.399 173.712 176.094 0.028 0.000 1.047 99 V CA -1.767 60.555 62.300 0.037 0.000 0.952 99 V CB 0.572 32.405 31.823 0.016 0.000 0.988 99 V HN 0.521 nan 8.190 nan 0.000 0.469 100 P HA 0.394 nan 4.420 nan 0.000 0.274 100 P C -0.622 176.682 177.300 0.007 0.000 1.237 100 P CA -0.450 62.653 63.100 0.006 0.000 0.793 100 P CB 0.441 32.144 31.700 0.005 0.000 0.977 101 L N 1.550 122.765 121.223 -0.014 0.000 2.313 101 L HA 0.346 4.699 4.340 0.022 0.000 0.282 101 L C 0.904 177.740 176.870 -0.058 0.000 1.092 101 L CA -0.309 54.495 54.840 -0.060 0.000 0.831 101 L CB 0.127 42.130 42.059 -0.094 0.000 1.159 101 L HN 0.458 nan 8.230 nan 0.000 0.442 102 T N -0.909 113.589 114.554 -0.094 0.000 2.950 102 T HA 0.730 5.093 4.350 0.022 0.000 0.288 102 T C -0.469 174.126 174.700 -0.175 0.000 1.035 102 T CA -0.590 61.493 62.100 -0.029 0.000 1.028 102 T CB 1.866 70.751 68.868 0.028 0.000 1.109 102 T HN 0.172 nan 8.240 nan 0.000 0.514 103 F N -0.719 119.219 119.950 -0.019 0.000 2.661 103 F HA 0.790 5.334 4.527 0.028 0.000 0.347 103 F C 0.991 176.822 175.800 0.051 0.000 1.086 103 F CA -0.653 57.347 58.000 -0.000 0.000 1.016 103 F CB 1.797 40.753 39.000 -0.073 0.000 1.368 103 F HN 1.016 nan 8.300 nan 0.000 0.505 104 G N -0.685 108.328 108.800 0.355 0.000 2.597 104 G HA2 0.521 4.494 3.960 0.022 0.000 0.317 104 G HA3 0.521 4.494 3.960 0.022 0.000 0.317 104 G C 0.014 175.115 174.900 0.334 0.000 1.230 104 G CA -0.325 44.929 45.100 0.257 0.000 0.996 104 G HN 0.820 nan 8.290 nan 0.000 0.490 105 A N -1.254 121.706 122.820 0.234 0.000 2.119 105 A HA 0.523 4.856 4.320 0.022 0.000 0.217 105 A C 1.464 179.178 177.584 0.218 0.000 1.153 105 A CA 1.574 53.741 52.037 0.217 0.000 0.692 105 A CB -0.856 18.217 19.000 0.121 0.000 0.799 105 A HN 2.577 nan 8.150 nan 0.000 0.458 106 G N -2.593 106.292 108.800 0.143 0.000 2.650 106 G HA2 0.129 4.101 3.960 0.022 0.000 0.686 106 G HA3 0.129 4.101 3.960 0.022 0.000 0.686 106 G C -0.521 174.333 174.900 -0.076 0.000 1.205 106 G CA -0.365 44.606 45.100 -0.215 0.000 0.781 106 G HN 0.591 nan 8.290 nan 0.000 0.648 107 T N 1.856 116.385 114.554 -0.042 0.000 2.809 107 T HA 0.551 4.914 4.350 0.022 0.000 0.284 107 T C 0.108 174.861 174.700 0.089 0.000 0.992 107 T CA -0.519 61.621 62.100 0.067 0.000 0.957 107 T CB 1.544 70.500 68.868 0.145 0.000 0.942 107 T HN 0.682 nan 8.240 nan 0.000 0.439 108 K N 3.734 124.167 120.400 0.055 0.000 2.258 108 K HA 0.375 4.707 4.320 0.022 0.000 0.284 108 K C -0.799 175.876 176.600 0.125 0.000 1.051 108 K CA -0.746 55.586 56.287 0.076 0.000 0.923 108 K CB 0.163 32.685 32.500 0.038 0.000 1.046 108 K HN 0.523 nan 8.250 nan 0.000 0.474 109 L N 5.456 126.788 121.223 0.180 0.000 2.259 109 L HA 0.286 4.639 4.340 0.022 0.000 0.288 109 L C -0.059 176.893 176.870 0.136 0.000 1.051 109 L CA -0.567 54.365 54.840 0.154 0.000 0.824 109 L CB 0.723 42.907 42.059 0.209 0.000 1.206 109 L HN 0.742 nan 8.230 nan 0.000 0.429 110 E N 3.724 124.002 120.200 0.132 0.000 2.212 110 E HA 0.458 4.821 4.350 0.022 0.000 0.268 110 E C -0.842 175.833 176.600 0.125 0.000 0.902 110 E CA -1.018 55.473 56.400 0.152 0.000 0.779 110 E CB 1.721 31.568 29.700 0.246 0.000 1.172 110 E HN 0.115 nan 8.360 nan 0.000 0.409 111 L N 2.119 123.387 121.223 0.075 0.000 2.506 111 L HA 0.133 4.486 4.340 0.022 0.000 0.281 111 L C 0.413 177.287 176.870 0.007 0.000 1.228 111 L CA 0.682 55.531 54.840 0.014 0.000 0.850 111 L CB 0.079 42.114 42.059 -0.041 0.000 1.110 111 L HN 0.748 nan 8.230 nan 0.000 0.496 112 K N 3.983 124.359 120.400 -0.041 0.000 2.118 112 K HA 0.543 4.875 4.320 0.022 0.000 0.267 112 K C -0.324 176.123 176.600 -0.256 0.000 0.991 112 K CA -0.631 55.608 56.287 -0.081 0.000 0.916 112 K CB 1.078 33.571 32.500 -0.012 0.000 1.041 112 K HN 0.610 nan 8.250 nan 0.000 0.455 113 R N 1.689 121.928 120.500 -0.435 0.000 2.765 113 R HA 0.283 4.636 4.340 0.022 0.000 0.277 113 R C -1.854 174.228 176.300 -0.363 0.000 1.028 113 R CA -0.456 55.371 56.100 -0.455 0.000 0.860 113 R CB 0.766 30.727 30.300 -0.566 0.000 1.270 113 R HN 0.711 nan 8.270 nan 0.000 0.484 114 A N 1.846 124.570 122.820 -0.161 0.000 2.445 114 A HA 0.280 4.612 4.320 0.022 0.000 0.242 114 A C -0.422 177.241 177.584 0.132 0.000 1.075 114 A CA -0.003 52.034 52.037 0.001 0.000 0.777 114 A CB -0.056 18.949 19.000 0.009 0.000 1.013 114 A HN 0.633 nan 8.150 nan 0.000 0.493 115 D N 0.076 120.616 120.400 0.233 0.000 2.390 115 D HA 0.441 5.094 4.640 0.022 0.000 0.236 115 D C 0.207 176.677 176.300 0.283 0.000 1.189 115 D CA 1.709 55.907 54.000 0.331 0.000 0.887 115 D CB 0.581 41.496 40.800 0.191 0.000 1.198 115 D HN 0.867 nan 8.370 nan 0.000 0.444 116 A N 0.033 123.081 122.820 0.379 0.000 2.566 116 A HA 0.672 5.005 4.320 0.022 0.000 0.297 116 A C -0.988 176.828 177.584 0.388 0.000 1.059 116 A CA -0.549 51.676 52.037 0.313 0.000 0.691 116 A CB 1.311 20.477 19.000 0.277 0.000 1.282 116 A HN 0.559 nan 8.150 nan 0.000 0.401 117 A N 2.463 125.447 122.820 0.273 0.000 2.363 117 A HA 0.729 5.062 4.320 0.022 0.000 0.270 117 A C -2.534 175.154 177.584 0.173 0.000 1.121 117 A CA -1.388 50.791 52.037 0.237 0.000 0.800 117 A CB -0.437 18.650 19.000 0.146 0.000 1.052 117 A HN 0.499 nan 8.150 nan 0.000 0.493 118 P HA 0.196 nan 4.420 nan 0.000 0.271 118 P C -0.447 176.878 177.300 0.042 0.000 1.226 118 P CA 0.255 63.361 63.100 0.010 0.000 0.765 118 P CB 0.494 32.024 31.700 -0.283 0.000 0.835 119 T N 3.005 117.612 114.554 0.090 0.000 2.794 119 T HA 0.223 4.586 4.350 0.022 0.000 0.304 119 T C 0.055 174.799 174.700 0.072 0.000 0.973 119 T CA -0.311 61.833 62.100 0.074 0.000 0.972 119 T CB 0.098 69.022 68.868 0.093 0.000 0.952 119 T HN 0.187 nan 8.240 nan 0.000 0.509 120 V N 4.345 124.275 119.914 0.026 0.000 2.348 120 V HA 0.521 4.654 4.120 0.022 0.000 0.270 120 V C -0.068 176.024 176.094 -0.004 0.000 1.037 120 V CA -0.124 62.181 62.300 0.007 0.000 0.872 120 V CB 0.958 32.741 31.823 -0.065 0.000 1.002 120 V HN 0.832 nan 8.190 nan 0.000 0.464 121 S N 6.830 122.550 115.700 0.034 0.000 2.651 121 S HA 0.703 5.186 4.470 0.022 0.000 0.291 121 S C -0.507 173.951 174.600 -0.238 0.000 1.141 121 S CA -0.535 57.599 58.200 -0.109 0.000 1.027 121 S CB 1.660 64.860 63.200 0.001 0.000 1.043 121 S HN 0.804 nan 8.310 nan 0.000 0.530 122 I N 2.250 122.521 120.570 -0.498 0.000 2.534 122 I HA 0.504 4.687 4.170 0.022 0.000 0.288 122 I C -1.999 173.765 176.117 -0.588 0.000 1.077 122 I CA -0.854 60.260 61.300 -0.310 0.000 1.051 122 I CB 0.895 38.900 38.000 0.009 0.000 1.234 122 I HN 0.520 nan 8.210 nan 0.000 0.425 123 F N 8.240 128.198 119.950 0.014 0.000 2.507 123 F HA 0.615 5.156 4.527 0.023 0.000 0.325 123 F C -2.175 173.540 175.800 -0.142 0.000 1.116 123 F CA -2.111 55.829 58.000 -0.100 0.000 0.930 123 F CB 1.461 40.366 39.000 -0.159 0.000 1.146 123 F HN 0.234 nan 8.300 nan 0.000 0.447 124 P HA 0.292 nan 4.420 nan 0.000 0.278 124 P C -2.750 174.363 177.300 -0.312 0.000 1.266 124 P CA -1.797 60.903 63.100 -0.667 0.000 0.807 124 P CB 0.459 31.365 31.700 -1.324 0.000 1.094 125 P HA 0.068 nan 4.420 nan 0.000 0.268 125 P C 0.346 177.504 177.300 -0.236 0.000 1.205 125 P CA 0.400 63.282 63.100 -0.364 0.000 0.771 125 P CB 0.214 31.518 31.700 -0.661 0.000 0.858 126 S N 1.135 116.730 115.700 -0.174 0.000 2.614 126 S HA 0.159 4.642 4.470 0.022 0.000 0.265 126 S C 1.489 176.037 174.600 -0.087 0.000 1.303 126 S CA 0.022 58.155 58.200 -0.112 0.000 1.000 126 S CB 0.229 63.372 63.200 -0.094 0.000 0.935 126 S HN 0.448 nan 8.310 nan 0.000 0.551 127 S N 2.900 118.567 115.700 -0.055 0.000 2.338 127 S HA -0.120 4.363 4.470 0.022 0.000 0.218 127 S C 1.497 176.077 174.600 -0.033 0.000 1.032 127 S CA 1.352 59.533 58.200 -0.032 0.000 0.999 127 S CB -1.027 62.161 63.200 -0.019 0.000 0.905 127 S HN 0.818 nan 8.310 nan 0.000 0.439 128 E N 1.769 121.947 120.200 -0.036 0.000 2.171 128 E HA -0.201 4.162 4.350 0.022 0.000 0.197 128 E C 2.058 178.633 176.600 -0.042 0.000 0.997 128 E CA 1.389 57.769 56.400 -0.034 0.000 0.810 128 E CB -0.477 29.203 29.700 -0.034 0.000 0.738 128 E HN 0.762 nan 8.360 nan 0.000 0.467 129 Q N -0.186 119.577 119.800 -0.060 0.000 2.230 129 Q HA -0.028 4.325 4.340 0.022 0.000 0.202 129 Q C 1.690 177.649 176.000 -0.068 0.000 0.963 129 Q CA 0.683 56.441 55.803 -0.075 0.000 0.866 129 Q CB 0.107 28.780 28.738 -0.109 0.000 0.931 129 Q HN 0.335 nan 8.270 nan 0.000 0.452 130 L N -0.287 120.904 121.223 -0.053 0.000 2.477 130 L HA -0.003 4.350 4.340 0.022 0.000 0.220 130 L C 2.202 179.069 176.870 -0.006 0.000 1.106 130 L CA 0.899 55.724 54.840 -0.025 0.000 0.851 130 L CB 0.060 42.117 42.059 -0.003 0.000 0.994 130 L HN 0.273 nan 8.230 nan 0.000 0.462 131 T N -3.916 110.631 114.554 -0.011 0.000 2.915 131 T HA -0.104 4.259 4.350 0.022 0.000 0.269 131 T C 1.792 176.487 174.700 -0.007 0.000 1.071 131 T CA 1.325 63.422 62.100 -0.005 0.000 1.132 131 T CB -0.224 68.639 68.868 -0.007 0.000 0.878 131 T HN 0.182 nan 8.240 nan 0.000 0.479 132 S N 0.642 116.333 115.700 -0.015 0.000 2.528 132 S HA 0.410 4.893 4.470 0.022 0.000 0.219 132 S C 1.676 176.267 174.600 -0.014 0.000 0.985 132 S CA 0.221 58.411 58.200 -0.016 0.000 0.914 132 S CB -0.227 62.958 63.200 -0.025 0.000 0.776 132 S HN 0.938 nan 8.310 nan 0.000 0.526 133 G N 1.393 110.186 108.800 -0.012 0.000 2.225 133 G HA2 -0.099 3.874 3.960 0.022 0.000 0.264 133 G HA3 -0.099 3.874 3.960 0.022 0.000 0.264 133 G C 0.122 175.012 174.900 -0.016 0.000 1.060 133 G CA -0.124 44.975 45.100 -0.003 0.000 0.833 133 G HN 0.827 nan 8.290 nan 0.000 0.498 134 G N -1.331 107.445 108.800 -0.041 0.000 2.473 134 G HA2 0.935 4.907 3.960 0.022 0.000 0.321 134 G HA3 0.935 4.907 3.960 0.022 0.000 0.321 134 G C -0.351 174.477 174.900 -0.120 0.000 1.200 134 G CA -0.160 44.900 45.100 -0.066 0.000 0.963 134 G HN 1.709 nan 8.290 nan 0.000 0.483 135 A N 0.697 123.420 122.820 -0.162 0.000 2.499 135 A HA 0.684 5.017 4.320 0.022 0.000 0.280 135 A C -0.308 177.095 177.584 -0.301 0.000 1.135 135 A CA -0.447 51.402 52.037 -0.312 0.000 0.744 135 A CB 1.205 19.978 19.000 -0.379 0.000 1.213 135 A HN 0.645 nan 8.150 nan 0.000 0.434 136 S N 1.254 116.778 115.700 -0.293 0.000 2.422 136 S HA 0.488 4.971 4.470 0.022 0.000 0.308 136 S C -0.107 174.326 174.600 -0.278 0.000 1.097 136 S CA -0.383 57.664 58.200 -0.256 0.000 1.099 136 S CB 1.058 64.148 63.200 -0.183 0.000 0.976 136 S HN 0.618 nan 8.310 nan 0.000 0.471 137 V N 4.978 124.703 119.914 -0.315 0.000 2.333 137 V HA 0.530 4.663 4.120 0.022 0.000 0.274 137 V C 0.097 176.098 176.094 -0.155 0.000 1.028 137 V CA -0.637 61.533 62.300 -0.217 0.000 0.851 137 V CB 0.873 32.492 31.823 -0.340 0.000 1.000 137 V HN 0.648 nan 8.190 nan 0.000 0.456 138 V N 4.652 124.601 119.914 0.058 0.000 2.823 138 V HA 0.904 5.036 4.120 0.022 0.000 0.312 138 V C -0.430 175.774 176.094 0.183 0.000 1.072 138 V CA -0.614 61.741 62.300 0.091 0.000 0.937 138 V CB 1.829 33.579 31.823 -0.121 0.000 1.013 138 V HN 1.176 nan 8.190 nan 0.000 0.430 139 c N 5.217 123.910 118.600 0.154 0.000 2.481 139 c HA 0.808 5.391 4.570 0.022 0.000 0.324 139 c C -1.077 173.041 174.090 0.046 0.000 1.170 139 c CA -0.726 55.639 56.329 0.058 0.000 1.361 139 c CB 0.435 42.960 42.510 0.024 0.000 1.977 139 c HN 0.793 nan 8.230 nan 0.000 0.459 140 F N 3.971 124.044 119.950 0.205 0.000 2.404 140 F HA 0.527 5.069 4.527 0.025 0.000 0.358 140 F C 0.446 176.288 175.800 0.069 0.000 1.120 140 F CA -1.071 57.013 58.000 0.139 0.000 1.144 140 F CB 1.138 40.254 39.000 0.193 0.000 1.133 140 F HN 0.519 nan 8.300 nan 0.000 0.495 141 L N 4.900 126.257 121.223 0.223 0.000 2.475 141 L HA 0.287 4.640 4.340 0.022 0.000 0.253 141 L C -0.120 176.929 176.870 0.298 0.000 1.137 141 L CA -0.372 54.531 54.840 0.105 0.000 1.058 141 L CB -0.458 41.529 42.059 -0.119 0.000 1.382 141 L HN 0.493 nan 8.230 nan 0.000 0.416 142 N N 1.984 120.836 118.700 0.253 0.000 2.513 142 N HA 0.107 4.860 4.740 0.022 0.000 0.274 142 N C -0.097 175.575 175.510 0.270 0.000 1.189 142 N CA -0.238 52.946 53.050 0.223 0.000 0.975 142 N CB 0.467 39.039 38.487 0.142 0.000 1.157 142 N HN 0.278 nan 8.380 nan 0.000 0.465 143 N N 0.717 119.532 118.700 0.192 0.000 2.664 143 N HA -0.233 4.520 4.740 0.022 0.000 0.296 143 N C -0.990 174.671 175.510 0.252 0.000 1.153 143 N CA 0.838 53.975 53.050 0.145 0.000 0.765 143 N CB -1.320 37.222 38.487 0.092 0.000 0.962 143 N HN 0.443 nan 8.380 nan 0.000 0.564 144 F N -0.904 119.111 119.950 0.109 0.000 2.639 144 F HA 0.864 5.407 4.527 0.027 0.000 0.339 144 F C -0.607 175.353 175.800 0.267 0.000 1.071 144 F CA -1.499 56.561 58.000 0.101 0.000 0.994 144 F CB 1.444 40.373 39.000 -0.119 0.000 1.341 144 F HN 0.098 nan 8.300 nan 0.000 0.498 145 Y N 1.691 122.232 120.300 0.401 0.000 2.294 145 Y HA 0.412 4.973 4.550 0.018 0.000 0.316 145 Y C -3.120 173.113 175.900 0.555 0.000 1.265 145 Y CA -1.798 56.531 58.100 0.382 0.000 1.149 145 Y CB 1.977 40.566 38.460 0.215 0.000 1.293 145 Y HN 0.552 nan 8.280 nan 0.000 0.416 146 P HA 0.224 nan 4.420 nan 0.000 0.297 146 P C -0.113 177.183 177.300 -0.006 0.000 1.307 146 P CA -0.329 62.362 63.100 -0.682 0.000 0.773 146 P CB 1.722 33.072 31.700 -0.583 0.000 1.265 147 K N -0.418 119.828 120.400 -0.256 0.000 2.147 147 K HA -0.098 4.235 4.320 0.022 0.000 0.205 147 K C -0.306 176.364 176.600 0.117 0.000 1.049 147 K CA 1.088 57.190 56.287 -0.309 0.000 0.936 147 K CB -0.670 31.162 32.500 -1.114 0.000 0.722 147 K HN 0.351 nan 8.250 nan 0.000 0.446 148 D N 1.222 121.655 120.400 0.054 0.000 2.412 148 D HA 0.109 4.762 4.640 0.022 0.000 0.257 148 D C -0.412 176.036 176.300 0.246 0.000 1.217 148 D CA 0.675 54.737 54.000 0.103 0.000 0.897 148 D CB 0.657 41.481 40.800 0.040 0.000 1.132 148 D HN 0.238 nan 8.370 nan 0.000 0.493 149 I N 1.841 122.546 120.570 0.225 0.000 2.710 149 I HA 0.154 4.337 4.170 0.022 0.000 0.290 149 I C -1.666 174.520 176.117 0.114 0.000 1.318 149 I CA -0.753 60.610 61.300 0.106 0.000 1.045 149 I CB 1.636 39.537 38.000 -0.164 0.000 1.307 149 I HN 0.239 nan 8.210 nan 0.000 0.424 150 N N 7.867 126.588 118.700 0.034 0.000 2.444 150 N HA 0.437 5.190 4.740 0.022 0.000 0.262 150 N C -1.687 173.789 175.510 -0.056 0.000 0.974 150 N CA -0.218 52.845 53.050 0.023 0.000 0.933 150 N CB 1.750 40.248 38.487 0.019 0.000 1.137 150 N HN 0.317 nan 8.380 nan 0.000 0.498 151 V N 2.744 122.617 119.914 -0.069 0.000 2.630 151 V HA 0.555 4.688 4.120 0.022 0.000 0.305 151 V C 0.200 176.203 176.094 -0.151 0.000 1.046 151 V CA -0.711 61.484 62.300 -0.174 0.000 0.934 151 V CB 1.580 33.259 31.823 -0.240 0.000 1.003 151 V HN 0.595 nan 8.190 nan 0.000 0.451 152 K N 1.595 121.835 120.400 -0.268 0.000 2.502 152 K HA 0.490 4.823 4.320 0.022 0.000 0.257 152 K C -1.846 174.553 176.600 -0.334 0.000 0.938 152 K CA -0.588 55.592 56.287 -0.178 0.000 0.819 152 K CB 2.487 34.938 32.500 -0.082 0.000 1.333 152 K HN 0.652 nan 8.250 nan 0.000 0.434 153 W N 1.532 122.820 121.300 -0.019 0.000 2.509 153 W HA 0.496 5.167 4.660 0.018 0.000 0.351 153 W C -0.319 176.179 176.519 -0.036 0.000 1.107 153 W CA -0.441 56.892 57.345 -0.019 0.000 1.264 153 W CB 1.458 30.916 29.460 -0.004 0.000 1.312 153 W HN 0.129 nan 8.180 nan 0.000 0.608 154 K N 2.494 123.051 120.400 0.263 0.000 2.587 154 K HA 0.358 4.691 4.320 0.022 0.000 0.256 154 K C -1.727 174.880 176.600 0.012 0.000 0.974 154 K CA -0.712 55.619 56.287 0.072 0.000 0.855 154 K CB 1.756 34.254 32.500 -0.003 0.000 1.292 154 K HN 0.287 nan 8.250 nan 0.000 0.444 155 I N 2.807 123.310 120.570 -0.111 0.000 2.411 155 I HA 0.201 4.383 4.170 0.022 0.000 0.284 155 I C -0.971 174.940 176.117 -0.345 0.000 1.012 155 I CA -0.344 60.747 61.300 -0.349 0.000 1.119 155 I CB 1.612 39.356 38.000 -0.426 0.000 1.261 155 I HN 0.541 nan 8.210 nan 0.000 0.448 156 D N 5.917 126.111 120.400 -0.343 0.000 4.201 156 D HA -0.100 4.553 4.640 0.022 0.000 0.238 156 D C 0.907 177.138 176.300 -0.114 0.000 1.070 156 D CA 1.762 55.653 54.000 -0.181 0.000 1.208 156 D CB -0.440 40.333 40.800 -0.044 0.000 0.825 156 D HN 1.080 nan 8.370 nan 0.000 0.404 157 G N 1.627 110.365 108.800 -0.103 0.000 2.846 157 G HA2 -0.270 3.703 3.960 0.022 0.000 0.317 157 G HA3 -0.270 3.703 3.960 0.022 0.000 0.317 157 G C -0.027 174.830 174.900 -0.072 0.000 1.210 157 G CA 0.780 45.838 45.100 -0.070 0.000 0.972 157 G HN 1.331 nan 8.290 nan 0.000 0.567 158 S N 0.421 116.086 115.700 -0.059 0.000 2.614 158 S HA 0.678 5.160 4.470 0.022 0.000 0.275 158 S C -0.452 174.125 174.600 -0.038 0.000 1.161 158 S CA 0.137 58.311 58.200 -0.043 0.000 0.969 158 S CB 2.654 65.836 63.200 -0.029 0.000 1.059 158 S HN 0.953 nan 8.310 nan 0.000 0.482 159 E N 1.045 121.227 120.200 -0.030 0.000 2.419 159 E HA 0.716 5.079 4.350 0.022 0.000 0.222 159 E C -0.372 176.241 176.600 0.021 0.000 0.826 159 E CA -0.639 55.749 56.400 -0.019 0.000 0.903 159 E CB 1.212 30.875 29.700 -0.061 0.000 1.838 159 E HN 0.391 nan 8.360 nan 0.000 0.403 160 R N -0.470 120.051 120.500 0.035 0.000 3.474 160 R HA 0.471 4.824 4.340 0.022 0.000 0.224 160 R C -1.111 175.239 176.300 0.083 0.000 1.554 160 R CA -0.122 56.022 56.100 0.073 0.000 0.952 160 R CB 0.939 31.271 30.300 0.054 0.000 1.691 160 R HN 0.402 nan 8.270 nan 0.000 0.512 161 Q N -1.828 118.018 119.800 0.076 0.000 2.780 161 Q HA 0.365 4.718 4.340 0.022 0.000 0.339 161 Q C -1.030 174.985 176.000 0.024 0.000 0.746 161 Q CA -0.479 55.342 55.803 0.030 0.000 0.898 161 Q CB 0.754 29.480 28.738 -0.020 0.000 1.293 161 Q HN 0.643 nan 8.270 nan 0.000 0.501 162 N N -1.629 117.068 118.700 -0.005 0.000 1.983 162 N HA 0.102 4.855 4.740 0.022 0.000 0.234 162 N C 0.196 175.699 175.510 -0.012 0.000 1.339 162 N CA 0.748 53.799 53.050 0.003 0.000 0.826 162 N CB 0.964 39.454 38.487 0.005 0.000 1.156 162 N HN 0.547 nan 8.380 nan 0.000 0.468 163 G N 1.724 110.496 108.800 -0.046 0.000 3.782 163 G HA2 0.375 4.348 3.960 0.022 0.000 0.288 163 G HA3 0.375 4.348 3.960 0.022 0.000 0.288 163 G C -0.052 174.800 174.900 -0.080 0.000 1.300 163 G CA -0.002 45.062 45.100 -0.061 0.000 1.261 163 G HN -0.072 nan 8.290 nan 0.000 0.591 164 V N 0.842 120.736 119.914 -0.033 0.000 2.370 164 V HA 0.439 4.572 4.120 0.022 0.000 0.279 164 V C -0.347 175.773 176.094 0.044 0.000 1.029 164 V CA -0.993 61.306 62.300 -0.002 0.000 0.870 164 V CB 1.520 33.390 31.823 0.080 0.000 0.984 164 V HN 0.200 nan 8.190 nan 0.000 0.451 165 L N 5.311 126.560 121.223 0.043 0.000 2.298 165 L HA 0.520 4.873 4.340 0.022 0.000 0.284 165 L C -0.153 176.768 176.870 0.085 0.000 1.013 165 L CA 0.141 55.020 54.840 0.065 0.000 0.824 165 L CB 1.164 43.247 42.059 0.040 0.000 1.221 165 L HN 0.665 nan 8.230 nan 0.000 0.418 166 N N 2.988 121.752 118.700 0.106 0.000 2.546 166 N HA 0.411 5.164 4.740 0.022 0.000 0.238 166 N C -1.006 174.571 175.510 0.112 0.000 0.984 166 N CA -0.372 52.709 53.050 0.051 0.000 0.935 166 N CB 1.040 39.591 38.487 0.105 0.000 1.122 166 N HN 0.519 nan 8.380 nan 0.000 0.510 167 S N 1.399 117.124 115.700 0.043 0.000 2.549 167 S HA 0.458 4.941 4.470 0.022 0.000 0.297 167 S C -1.020 173.612 174.600 0.052 0.000 1.115 167 S CA -0.605 57.680 58.200 0.142 0.000 1.059 167 S CB 1.492 64.763 63.200 0.119 0.000 1.046 167 S HN 0.422 nan 8.310 nan 0.000 0.506 168 W N 2.083 123.439 121.300 0.093 0.000 2.819 168 W HA 0.303 4.968 4.660 0.007 0.000 0.337 168 W C 0.282 176.846 176.519 0.075 0.000 1.077 168 W CA -0.705 56.694 57.345 0.090 0.000 1.226 168 W CB 1.922 31.416 29.460 0.057 0.000 1.419 168 W HN 0.712 nan 8.180 nan 0.000 0.502 169 T N -0.740 113.980 114.554 0.276 0.000 2.766 169 T HA 0.154 4.517 4.350 0.022 0.000 0.295 169 T C 0.171 175.027 174.700 0.259 0.000 1.024 169 T CA -0.497 61.716 62.100 0.188 0.000 1.018 169 T CB 1.345 70.273 68.868 0.100 0.000 1.002 169 T HN 0.225 nan 8.240 nan 0.000 0.532 170 D N 0.426 120.927 120.400 0.168 0.000 2.377 170 D HA 0.082 4.734 4.640 0.022 0.000 0.245 170 D C 0.360 176.713 176.300 0.088 0.000 1.196 170 D CA -0.255 53.843 54.000 0.163 0.000 0.962 170 D CB 0.642 41.497 40.800 0.091 0.000 1.127 170 D HN 0.582 nan 8.370 nan 0.000 0.471 171 Q N 0.974 120.757 119.800 -0.028 0.000 2.330 171 Q HA -0.065 4.288 4.340 0.022 0.000 0.279 171 Q C -0.187 175.693 176.000 -0.201 0.000 1.024 171 Q CA -0.011 55.550 55.803 -0.403 0.000 0.900 171 Q CB 0.622 29.081 28.738 -0.465 0.000 1.221 171 Q HN 0.310 nan 8.270 nan 0.000 0.396 172 D N 1.975 122.248 120.400 -0.211 0.000 2.487 172 D HA -0.054 4.598 4.640 0.022 0.000 0.243 172 D C -0.880 175.359 176.300 -0.101 0.000 1.154 172 D CA 0.478 54.406 54.000 -0.120 0.000 0.876 172 D CB 0.700 41.437 40.800 -0.106 0.000 1.161 172 D HN 0.345 nan 8.370 nan 0.000 0.478 173 S N 4.647 120.308 115.700 -0.064 0.000 3.940 173 S HA 0.096 4.579 4.470 0.022 0.000 0.210 173 S C 0.938 175.513 174.600 -0.042 0.000 1.419 173 S CA -0.421 57.751 58.200 -0.048 0.000 0.912 173 S CB 0.201 63.383 63.200 -0.030 0.000 1.489 173 S HN 0.619 nan 8.310 nan 0.000 0.469 174 K N 1.657 122.026 120.400 -0.052 0.000 1.424 174 K HA -0.037 4.296 4.320 0.022 0.000 0.093 174 K C -0.414 176.157 176.600 -0.049 0.000 2.275 174 K CA 0.611 56.872 56.287 -0.042 0.000 1.003 174 K CB -0.193 32.287 32.500 -0.033 0.000 2.490 174 K HN 0.463 nan 8.250 nan 0.000 0.346 175 D N 0.135 120.496 120.400 -0.066 0.000 2.368 175 D HA 0.133 4.786 4.640 0.022 0.000 0.305 175 D C -0.352 175.890 176.300 -0.097 0.000 1.143 175 D CA 1.141 55.101 54.000 -0.065 0.000 0.847 175 D CB 0.621 41.395 40.800 -0.044 0.000 1.357 175 D HN 0.095 nan 8.370 nan 0.000 0.526 176 S N 0.075 115.696 115.700 -0.132 0.000 3.380 176 S HA -0.151 4.332 4.470 0.022 0.000 0.300 176 S C 0.506 174.986 174.600 -0.199 0.000 1.255 176 S CA 1.255 59.339 58.200 -0.192 0.000 0.963 176 S CB -2.351 60.716 63.200 -0.223 0.000 1.106 176 S HN 0.817 nan 8.310 nan 0.000 0.629 177 T N -1.211 113.248 114.554 -0.158 0.000 2.912 177 T HA 0.769 5.132 4.350 0.022 0.000 0.280 177 T C -0.307 174.202 174.700 -0.317 0.000 0.989 177 T CA -0.559 61.475 62.100 -0.110 0.000 0.995 177 T CB 1.142 70.005 68.868 -0.008 0.000 1.077 177 T HN 0.161 nan 8.240 nan 0.000 0.531 178 Y N -0.681 119.488 120.300 -0.220 0.000 2.630 178 Y HA 0.703 5.261 4.550 0.012 0.000 0.337 178 Y C 0.414 175.906 175.900 -0.680 0.000 1.051 178 Y CA -0.819 57.049 58.100 -0.387 0.000 1.121 178 Y CB 2.586 40.752 38.460 -0.490 0.000 1.299 178 Y HN 0.912 nan 8.280 nan 0.000 0.498 179 S N 1.515 117.069 115.700 -0.243 0.000 2.570 179 S HA 0.710 5.193 4.470 0.022 0.000 0.270 179 S C -1.424 173.202 174.600 0.043 0.000 1.149 179 S CA -0.952 57.222 58.200 -0.044 0.000 0.837 179 S CB 2.368 65.574 63.200 0.011 0.000 1.124 179 S HN 0.642 nan 8.310 nan 0.000 0.465 180 M N 1.267 120.933 119.600 0.110 0.000 2.569 180 M HA 0.626 5.119 4.480 0.022 0.000 0.279 180 M C -1.868 174.416 176.300 -0.028 0.000 1.253 180 M CA -0.319 54.845 55.300 -0.227 0.000 0.867 180 M CB 2.285 34.536 32.600 -0.583 0.000 1.727 180 M HN 0.634 nan 8.290 nan 0.000 0.467 181 S N 1.389 117.040 115.700 -0.081 0.000 2.707 181 S HA 0.506 4.989 4.470 0.022 0.000 0.303 181 S C -1.367 173.253 174.600 0.033 0.000 1.132 181 S CA -0.392 57.887 58.200 0.133 0.000 1.046 181 S CB 1.488 64.841 63.200 0.256 0.000 1.004 181 S HN 0.627 nan 8.310 nan 0.000 0.483 182 S N 3.492 119.248 115.700 0.093 0.000 2.422 182 S HA 0.636 5.119 4.470 0.022 0.000 0.308 182 S C -0.657 174.154 174.600 0.351 0.000 1.097 182 S CA -0.277 58.052 58.200 0.215 0.000 1.099 182 S CB 0.484 63.808 63.200 0.207 0.000 0.976 182 S HN 0.691 nan 8.310 nan 0.000 0.471 183 T N 5.571 120.249 114.554 0.207 0.000 2.840 183 T HA 0.437 4.800 4.350 0.022 0.000 0.287 183 T C -1.007 173.578 174.700 -0.191 0.000 0.991 183 T CA -0.450 61.660 62.100 0.016 0.000 0.964 183 T CB 1.118 69.978 68.868 -0.015 0.000 0.954 183 T HN 0.523 nan 8.240 nan 0.000 0.438 184 L N 4.467 125.375 121.223 -0.526 0.000 2.296 184 L HA 0.704 5.057 4.340 0.022 0.000 0.286 184 L C -0.130 176.502 176.870 -0.398 0.000 1.023 184 L CA -0.029 54.410 54.840 -0.667 0.000 0.812 184 L CB 1.169 42.481 42.059 -1.245 0.000 1.223 184 L HN 0.723 nan 8.230 nan 0.000 0.421 185 T N 4.419 118.815 114.554 -0.264 0.000 2.791 185 T HA 0.720 5.083 4.350 0.022 0.000 0.288 185 T C -0.362 174.257 174.700 -0.134 0.000 0.999 185 T CA -0.598 61.395 62.100 -0.179 0.000 0.952 185 T CB 0.713 69.505 68.868 -0.127 0.000 0.938 185 T HN 0.495 nan 8.240 nan 0.000 0.444 186 L N 2.213 123.365 121.223 -0.118 0.000 2.333 186 L HA 0.667 5.020 4.340 0.022 0.000 0.263 186 L C 0.667 177.523 176.870 -0.025 0.000 1.014 186 L CA -1.365 53.447 54.840 -0.046 0.000 0.820 186 L CB 2.203 44.257 42.059 -0.009 0.000 1.352 186 L HN 0.748 nan 8.230 nan 0.000 0.421 187 T N -2.648 111.918 114.554 0.020 0.000 2.919 187 T HA 0.078 4.441 4.350 0.022 0.000 0.302 187 T C 0.922 175.662 174.700 0.066 0.000 1.031 187 T CA -0.594 61.524 62.100 0.029 0.000 1.127 187 T CB 1.291 70.183 68.868 0.040 0.000 0.952 187 T HN 0.765 nan 8.240 nan 0.000 0.540 188 K N 1.523 121.953 120.400 0.050 0.000 2.163 188 K HA -0.324 4.009 4.320 0.022 0.000 0.210 188 K C 1.621 178.322 176.600 0.169 0.000 1.048 188 K CA 2.436 58.784 56.287 0.102 0.000 0.928 188 K CB -0.391 32.148 32.500 0.065 0.000 0.716 188 K HN 0.780 nan 8.250 nan 0.000 0.459 189 D N -0.290 120.178 120.400 0.113 0.000 2.097 189 D HA -0.107 4.546 4.640 0.022 0.000 0.197 189 D C 1.564 177.928 176.300 0.107 0.000 0.984 189 D CA 1.340 55.394 54.000 0.090 0.000 0.826 189 D CB 0.173 41.006 40.800 0.055 0.000 0.973 189 D HN 0.379 nan 8.370 nan 0.000 0.460 190 E N -1.097 119.188 120.200 0.143 0.000 2.106 190 E HA -0.177 4.186 4.350 0.022 0.000 0.192 190 E C 1.623 178.420 176.600 0.328 0.000 0.984 190 E CA 0.422 56.942 56.400 0.200 0.000 0.806 190 E CB -0.130 29.694 29.700 0.206 0.000 0.750 190 E HN 0.394 nan 8.360 nan 0.000 0.458 191 Y N 2.266 122.673 120.300 0.178 0.000 2.070 191 Y HA -0.225 4.339 4.550 0.023 0.000 0.280 191 Y C 1.600 177.648 175.900 0.247 0.000 1.148 191 Y CA 1.755 59.981 58.100 0.211 0.000 1.125 191 Y CB -0.135 38.357 38.460 0.053 0.000 0.975 191 Y HN -0.054 nan 8.280 nan 0.000 0.492 192 E N -0.123 120.084 120.200 0.012 0.000 2.515 192 E HA -0.140 4.223 4.350 0.022 0.000 0.201 192 E C 1.784 178.341 176.600 -0.070 0.000 1.071 192 E CA 0.139 56.488 56.400 -0.085 0.000 0.880 192 E CB -0.059 29.652 29.700 0.018 0.000 0.828 192 E HN 0.373 nan 8.360 nan 0.000 0.540 193 R N 0.227 120.698 120.500 -0.048 0.000 2.365 193 R HA 0.085 4.438 4.340 0.022 0.000 0.223 193 R C -0.476 175.609 176.300 -0.359 0.000 0.899 193 R CA 0.303 56.292 56.100 -0.185 0.000 1.059 193 R CB 0.471 30.663 30.300 -0.180 0.000 1.086 193 R HN 0.158 nan 8.270 nan 0.000 0.522 194 H N -1.915 117.131 119.070 -0.041 0.000 3.012 194 H HA 0.252 4.821 4.556 0.022 0.000 0.367 194 H C -0.330 174.882 175.328 -0.193 0.000 1.211 194 H CA -0.756 55.212 56.048 -0.134 0.000 1.139 194 H CB 1.835 31.475 29.762 -0.203 0.000 1.838 194 H HN -0.186 nan 8.280 nan 0.000 0.550 195 N N -0.048 118.585 118.700 -0.111 0.000 2.436 195 N HA 0.001 4.754 4.740 0.022 0.000 0.178 195 N C -0.438 174.911 175.510 -0.268 0.000 1.026 195 N CA 0.544 53.529 53.050 -0.108 0.000 0.880 195 N CB 0.596 39.053 38.487 -0.049 0.000 1.061 195 N HN 0.532 nan 8.380 nan 0.000 0.434 196 S N -0.072 115.354 115.700 -0.456 0.000 2.433 196 S HA 0.486 4.969 4.470 0.022 0.000 0.310 196 S C -1.197 172.981 174.600 -0.703 0.000 1.097 196 S CA -0.680 57.263 58.200 -0.428 0.000 1.103 196 S CB 0.599 63.659 63.200 -0.233 0.000 0.992 196 S HN 0.122 nan 8.310 nan 0.000 0.469 197 Y N 0.626 120.732 120.300 -0.323 0.000 2.338 197 Y HA 0.556 5.119 4.550 0.022 0.000 0.333 197 Y C 0.298 176.070 175.900 -0.213 0.000 0.968 197 Y CA -0.714 57.215 58.100 -0.285 0.000 1.123 197 Y CB 2.426 40.594 38.460 -0.488 0.000 1.165 197 Y HN 0.605 nan 8.280 nan 0.000 0.452 198 T N 3.362 117.972 114.554 0.094 0.000 2.881 198 T HA 0.354 4.717 4.350 0.022 0.000 0.291 198 T C -0.848 173.744 174.700 -0.180 0.000 0.990 198 T CA -0.660 61.418 62.100 -0.036 0.000 0.976 198 T CB 0.148 68.972 68.868 -0.074 0.000 0.970 198 T HN 0.802 nan 8.240 nan 0.000 0.438 199 c N 4.179 122.492 118.600 -0.479 0.000 2.307 199 c HA 0.847 5.430 4.570 0.022 0.000 0.340 199 c C 0.128 173.941 174.090 -0.462 0.000 1.275 199 c CA -0.898 54.867 56.329 -0.940 0.000 1.811 199 c CB -0.664 41.045 42.510 -1.336 0.000 2.372 199 c HN 0.974 nan 8.230 nan 0.000 0.531 200 E N 3.327 123.279 120.200 -0.414 0.000 2.216 200 E HA 0.660 5.023 4.350 0.022 0.000 0.260 200 E C -0.697 175.758 176.600 -0.242 0.000 0.880 200 E CA -0.523 55.725 56.400 -0.254 0.000 0.765 200 E CB 1.574 31.170 29.700 -0.173 0.000 1.174 200 E HN 0.990 nan 8.360 nan 0.000 0.417 201 A N 3.105 125.798 122.820 -0.212 0.000 2.306 201 A HA 0.641 4.974 4.320 0.022 0.000 0.330 201 A C -0.296 177.219 177.584 -0.116 0.000 1.146 201 A CA -0.616 51.309 52.037 -0.186 0.000 0.827 201 A CB 1.580 20.435 19.000 -0.243 0.000 1.178 201 A HN 0.612 nan 8.150 nan 0.000 0.490 202 T N 1.432 115.937 114.554 -0.083 0.000 2.792 202 T HA 0.578 4.941 4.350 0.022 0.000 0.280 202 T C -0.831 173.893 174.700 0.040 0.000 0.990 202 T CA 0.031 62.117 62.100 -0.023 0.000 0.960 202 T CB 0.650 69.510 68.868 -0.013 0.000 0.939 202 T HN 0.755 nan 8.240 nan 0.000 0.439 203 H N 0.847 119.871 119.070 -0.078 0.000 2.907 203 H HA 0.484 5.054 4.556 0.023 0.000 0.361 203 H C 0.971 176.290 175.328 -0.016 0.000 1.194 203 H CA -1.071 54.943 56.048 -0.056 0.000 1.152 203 H CB 1.595 31.309 29.762 -0.081 0.000 1.867 203 H HN 0.413 nan 8.280 nan 0.000 0.561 204 K N -0.338 119.732 120.400 -0.550 0.000 2.103 204 K HA -0.107 4.226 4.320 0.022 0.000 0.207 204 K C 1.114 177.550 176.600 -0.273 0.000 1.048 204 K CA 1.838 57.896 56.287 -0.382 0.000 0.930 204 K CB -0.118 32.119 32.500 -0.438 0.000 0.716 204 K HN 0.767 nan 8.250 nan 0.000 0.444 205 T N -2.090 112.261 114.554 -0.338 0.000 3.163 205 T HA 0.029 4.392 4.350 0.022 0.000 0.260 205 T C 0.572 175.253 174.700 -0.031 0.000 1.156 205 T CA -0.020 62.014 62.100 -0.109 0.000 1.072 205 T CB 0.171 69.045 68.868 0.010 0.000 0.937 205 T HN -0.038 nan 8.240 nan 0.000 0.528 206 S N -0.857 114.821 115.700 -0.037 0.000 2.552 206 S HA 0.488 4.970 4.470 0.022 0.000 0.272 206 S C -0.122 174.467 174.600 -0.018 0.000 1.150 206 S CA -0.619 57.574 58.200 -0.011 0.000 0.849 206 S CB 1.517 64.722 63.200 0.009 0.000 1.113 206 S HN 0.230 nan 8.310 nan 0.000 0.458 207 T N 1.275 115.820 114.554 -0.015 0.000 3.132 207 T HA 0.281 4.644 4.350 0.022 0.000 0.274 207 T C -0.087 174.604 174.700 -0.015 0.000 1.011 207 T CA 0.001 62.091 62.100 -0.015 0.000 0.899 207 T CB -0.004 68.855 68.868 -0.014 0.000 1.089 207 T HN 0.700 nan 8.240 nan 0.000 0.543 208 S N 1.387 117.078 115.700 -0.015 0.000 2.707 208 S HA 0.588 5.071 4.470 0.022 0.000 0.312 208 S C -3.291 171.293 174.600 -0.026 0.000 1.116 208 S CA -1.701 56.487 58.200 -0.020 0.000 1.078 208 S CB 1.455 64.646 63.200 -0.016 0.000 0.997 208 S HN -0.164 nan 8.310 nan 0.000 0.477 209 P HA 0.035 nan 4.420 nan 0.000 0.261 209 P C -0.137 177.127 177.300 -0.059 0.000 1.173 209 P CA 0.073 63.141 63.100 -0.054 0.000 0.760 209 P CB 0.192 31.853 31.700 -0.064 0.000 0.783 210 I N 3.733 124.261 120.570 -0.070 0.000 2.533 210 I HA 0.105 4.288 4.170 0.022 0.000 0.284 210 I C 0.723 176.779 176.117 -0.102 0.000 1.109 210 I CA -0.193 61.062 61.300 -0.075 0.000 1.412 210 I CB -0.010 37.938 38.000 -0.086 0.000 1.396 210 I HN 0.094 nan 8.210 nan 0.000 0.543 211 V N 4.094 123.956 119.914 -0.087 0.000 2.680 211 V HA 0.690 4.823 4.120 0.022 0.000 0.309 211 V C -0.468 175.574 176.094 -0.087 0.000 1.052 211 V CA -0.821 61.418 62.300 -0.102 0.000 0.908 211 V CB 2.474 34.246 31.823 -0.085 0.000 1.001 211 V HN 0.731 nan 8.190 nan 0.000 0.431 212 K N 1.808 122.146 120.400 -0.103 0.000 2.480 212 K HA 0.867 5.200 4.320 0.022 0.000 0.258 212 K C -1.072 175.497 176.600 -0.051 0.000 0.990 212 K CA -0.682 55.564 56.287 -0.069 0.000 0.857 212 K CB 2.417 34.873 32.500 -0.075 0.000 1.384 212 K HN 0.908 nan 8.250 nan 0.000 0.446 213 S N -0.010 115.691 115.700 0.002 0.000 2.615 213 S HA 0.645 5.128 4.470 0.022 0.000 0.268 213 S C -1.969 172.723 174.600 0.154 0.000 1.146 213 S CA -0.832 57.378 58.200 0.017 0.000 0.818 213 S CB 0.783 63.961 63.200 -0.038 0.000 1.111 213 S HN 0.530 nan 8.310 nan 0.000 0.465 214 F N 0.107 120.119 119.950 0.104 0.000 2.643 214 F HA 0.714 5.253 4.527 0.020 0.000 0.314 214 F C -1.010 174.883 175.800 0.154 0.000 1.096 214 F CA -0.911 57.155 58.000 0.110 0.000 0.953 214 F CB 1.146 40.215 39.000 0.115 0.000 1.345 214 F HN 0.446 nan 8.300 nan 0.000 0.468 215 N N 1.787 120.704 118.700 0.361 0.000 2.354 215 N HA 0.274 5.027 4.740 0.022 0.000 0.287 215 N C 0.262 176.027 175.510 0.424 0.000 1.016 215 N CA -0.807 52.383 53.050 0.235 0.000 0.871 215 N CB 2.860 41.416 38.487 0.115 0.000 1.299 215 N HN 0.790 nan 8.380 nan 0.000 0.482 216 R N 2.267 123.027 120.500 0.434 0.000 2.112 216 R HA -0.199 4.154 4.340 0.022 0.000 0.242 216 R C 1.011 177.431 176.300 0.200 0.000 1.137 216 R CA 2.103 58.437 56.100 0.390 0.000 0.944 216 R CB -0.122 30.278 30.300 0.166 0.000 0.857 216 R HN 0.628 nan 8.270 nan 0.000 0.435 217 N N 0.255 119.026 118.700 0.119 0.000 2.441 217 N HA -0.053 4.700 4.740 0.022 0.000 0.225 217 N C -0.136 175.418 175.510 0.074 0.000 1.208 217 N CA 0.443 53.534 53.050 0.068 0.000 0.847 217 N CB 0.512 39.019 38.487 0.034 0.000 1.121 217 N HN 0.496 nan 8.380 nan 0.000 0.479 218 E N -0.732 119.532 120.200 0.106 0.000 2.474 218 E HA 0.121 4.484 4.350 0.022 0.000 0.215 218 E C 0.246 176.891 176.600 0.075 0.000 0.867 218 E CA 0.226 56.680 56.400 0.090 0.000 1.135 218 E CB 0.544 30.311 29.700 0.110 0.000 1.147 218 E HN 0.494 nan 8.360 nan 0.000 0.534 219 C N 0.000 119.355 119.300 0.092 0.000 2.653 219 C HA 0.000 4.473 4.460 0.022 0.000 0.325 219 C CA 0.000 59.031 59.018 0.022 0.000 1.963 219 C CB 0.000 27.742 27.740 0.003 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568