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 1g0u_1_B DATA FIRST_RESID 13 DATA SEQUENCE TIFSPEGRLY QVEYALESIS HAGTAIGIMA SDGIVLAAER KVTSTLLEQD DATA SEQUENCE STEKLYKLND KIAVAVAGLT ADAEILINTA RIHAQNYLKT YNEDIPVEIL DATA SEQUENCE VRRLSDIKQG YTQHGGLRPF GVSFIYAGYD DYGYQLYTSN PSGNYTGWKA DATA SEQUENCE ISVGANTSAA QTLLQMDYKD DMKVDDAIEL ALKTLSKTXT DALTYDRLEF DATA SEQUENCE ATIGAVXYQK IFKPQEIKDI LVKTGIT 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 13 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.593 174.700 -0.178 0.000 1.109 13 T CA 0.000 62.039 62.100 -0.101 0.000 1.349 13 T CB 0.000 68.813 68.868 -0.092 0.000 0.612 14 I N -2.538 117.966 120.570 -0.111 0.000 2.947 14 I HA 0.956 5.126 4.170 0.000 0.000 0.314 14 I C -0.746 175.268 176.117 -0.172 0.000 1.028 14 I CA -1.458 59.764 61.300 -0.130 0.000 1.077 14 I CB 1.147 39.169 38.000 0.037 0.000 1.274 14 I HN -0.118 nan 8.210 nan 0.000 0.485 15 F N 1.588 121.501 119.950 -0.063 0.000 2.379 15 F HA 0.449 4.976 4.527 0.000 0.000 0.332 15 F C 0.981 176.637 175.800 -0.240 0.000 1.096 15 F CA -0.471 57.430 58.000 -0.166 0.000 1.105 15 F CB 1.718 40.659 39.000 -0.099 0.000 1.189 15 F HN 0.655 nan 8.300 nan 0.000 0.515 16 S N 2.117 117.688 115.700 -0.215 0.000 2.693 16 S HA 0.445 4.915 4.470 0.000 0.000 0.276 16 S C -2.141 172.418 174.600 -0.069 0.000 1.192 16 S CA -1.218 56.788 58.200 -0.323 0.000 0.994 16 S CB 1.566 64.400 63.200 -0.610 0.000 1.012 16 S HN 0.356 nan 8.310 nan 0.000 0.550 17 P HA 0.050 nan 4.420 nan 0.000 0.225 17 P C 0.383 177.659 177.300 -0.040 0.000 1.148 17 P CA 0.877 63.979 63.100 0.003 0.000 0.779 17 P CB 0.018 31.744 31.700 0.043 0.000 0.780 18 E N -1.565 118.601 120.200 -0.056 0.000 2.474 18 E HA 0.273 4.624 4.350 0.000 0.000 0.194 18 E C 1.085 177.617 176.600 -0.112 0.000 1.041 18 E CA 0.423 56.784 56.400 -0.065 0.000 0.874 18 E CB -0.482 29.196 29.700 -0.037 0.000 0.914 18 E HN 0.059 nan 8.360 nan 0.000 0.498 19 G N 1.370 110.073 108.800 -0.162 0.000 2.303 19 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 19 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 19 G C -0.234 174.600 174.900 -0.110 0.000 1.106 19 G CA -0.076 44.869 45.100 -0.258 0.000 0.900 19 G HN 0.105 nan 8.290 nan 0.000 0.495 20 R N -1.252 119.214 120.500 -0.056 0.000 2.795 20 R HA 0.649 4.989 4.340 0.000 0.000 0.275 20 R C -0.187 176.047 176.300 -0.111 0.000 0.981 20 R CA -1.063 55.006 56.100 -0.051 0.000 0.917 20 R CB 1.471 31.702 30.300 -0.116 0.000 1.202 20 R HN 0.150 nan 8.270 nan 0.000 0.469 21 L N 3.514 124.677 121.223 -0.099 0.000 2.270 21 L HA 0.271 4.611 4.340 0.000 0.000 0.286 21 L C 0.508 177.236 176.870 -0.236 0.000 1.059 21 L CA -0.431 54.301 54.840 -0.180 0.000 0.839 21 L CB 0.255 42.242 42.059 -0.120 0.000 1.221 21 L HN 0.664 nan 8.230 nan 0.000 0.431 22 Y N 0.979 121.129 120.300 -0.251 0.000 1.956 22 Y HA -0.350 4.200 4.550 0.000 0.000 0.258 22 Y C 2.462 177.911 175.900 -0.751 0.000 1.152 22 Y CA 1.581 59.308 58.100 -0.622 0.000 1.093 22 Y CB -0.377 37.727 38.460 -0.593 0.000 0.945 22 Y HN 0.562 nan 8.280 nan 0.000 0.488 23 Q N -0.077 119.581 119.800 -0.236 0.000 2.197 23 Q HA -0.191 4.149 4.340 0.000 0.000 0.211 23 Q C 2.440 178.409 176.000 -0.052 0.000 0.993 23 Q CA 1.851 57.585 55.803 -0.114 0.000 0.883 23 Q CB -0.931 27.796 28.738 -0.019 0.000 0.916 23 Q HN 0.451 nan 8.270 nan 0.000 0.418 24 V N 1.217 121.094 119.914 -0.062 0.000 2.307 24 V HA -0.202 3.919 4.120 0.000 0.000 0.245 24 V C 2.296 178.400 176.094 0.016 0.000 1.045 24 V CA 1.625 63.922 62.300 -0.006 0.000 1.024 24 V CB -0.442 31.378 31.823 -0.006 0.000 0.651 24 V HN 0.270 nan 8.190 nan 0.000 0.449 25 E N -0.170 120.020 120.200 -0.017 0.000 2.038 25 E HA -0.213 4.137 4.350 0.000 0.000 0.195 25 E C 2.247 178.965 176.600 0.196 0.000 1.000 25 E CA 1.620 58.058 56.400 0.064 0.000 0.803 25 E CB -0.487 29.247 29.700 0.055 0.000 0.750 25 E HN 0.660 nan 8.360 nan 0.000 0.448 26 Y N 0.653 120.993 120.300 0.067 0.000 2.224 26 Y HA -0.071 4.479 4.550 0.000 0.000 0.289 26 Y C 2.472 178.389 175.900 0.029 0.000 1.146 26 Y CA 0.333 58.464 58.100 0.052 0.000 1.182 26 Y CB -1.435 37.063 38.460 0.065 0.000 0.983 26 Y HN 0.007 nan 8.280 nan 0.000 0.524 27 A N 0.452 123.374 122.820 0.171 0.000 1.883 27 A HA -0.174 4.146 4.320 0.000 0.000 0.217 27 A C 2.418 180.035 177.584 0.056 0.000 1.186 27 A CA 1.667 53.761 52.037 0.094 0.000 0.624 27 A CB -1.210 17.831 19.000 0.068 0.000 0.822 27 A HN 0.441 nan 8.150 nan 0.000 0.444 28 L N -0.882 120.371 121.223 0.051 0.000 2.079 28 L HA -0.246 4.094 4.340 0.000 0.000 0.210 28 L C 2.641 179.488 176.870 -0.039 0.000 1.081 28 L CA 1.828 56.675 54.840 0.011 0.000 0.752 28 L CB -0.474 41.600 42.059 0.024 0.000 0.896 28 L HN 0.560 nan 8.230 nan 0.000 0.433 29 E N -0.116 120.074 120.200 -0.018 0.000 2.023 29 E HA -0.247 4.103 4.350 0.000 0.000 0.196 29 E C 2.321 178.760 176.600 -0.268 0.000 1.003 29 E CA 1.774 58.099 56.400 -0.126 0.000 0.809 29 E CB -0.292 29.395 29.700 -0.022 0.000 0.755 29 E HN 0.230 nan 8.360 nan 0.000 0.449 30 S N -0.536 115.127 115.700 -0.062 0.000 2.372 30 S HA -0.222 4.248 4.470 0.000 0.000 0.227 30 S C 1.983 176.555 174.600 -0.045 0.000 1.044 30 S CA 1.742 59.965 58.200 0.039 0.000 1.050 30 S CB -0.547 62.694 63.200 0.069 0.000 0.901 30 S HN 0.405 nan 8.310 nan 0.000 0.447 31 I N 1.721 122.249 120.570 -0.070 0.000 2.163 31 I HA -0.208 3.962 4.170 0.000 0.000 0.243 31 I C 2.690 178.741 176.117 -0.110 0.000 1.085 31 I CA 1.587 62.841 61.300 -0.076 0.000 1.347 31 I CB -0.687 37.272 38.000 -0.069 0.000 1.044 31 I HN 0.499 nan 8.210 nan 0.000 0.408 32 S N -0.068 115.517 115.700 -0.191 0.000 2.440 32 S HA -0.219 4.251 4.470 0.000 0.000 0.238 32 S C 1.749 176.257 174.600 -0.154 0.000 1.010 32 S CA 1.096 59.179 58.200 -0.194 0.000 0.972 32 S CB -0.651 62.404 63.200 -0.243 0.000 0.774 32 S HN 0.483 nan 8.310 nan 0.000 0.501 33 H N 1.572 120.628 119.070 -0.023 0.000 2.551 33 H HA 0.530 5.086 4.556 0.000 0.000 0.266 33 H C 1.104 176.414 175.328 -0.029 0.000 0.977 33 H CA 0.340 56.374 56.048 -0.024 0.000 1.163 33 H CB -0.666 29.084 29.762 -0.020 0.000 1.381 33 H HN 0.615 nan 8.280 nan 0.000 0.581 34 A N 0.703 123.552 122.820 0.049 0.000 2.302 34 A HA 0.525 4.846 4.320 0.000 0.000 0.285 34 A C 1.128 178.705 177.584 -0.012 0.000 1.105 34 A CA 0.027 52.070 52.037 0.010 0.000 0.816 34 A CB 0.202 19.188 19.000 -0.023 0.000 1.067 34 A HN 0.323 nan 8.150 nan 0.000 0.489 35 G N 0.208 108.997 108.800 -0.018 0.000 2.720 35 G HA2 0.392 4.352 3.960 0.000 0.000 0.237 35 G HA3 0.392 4.352 3.960 0.000 0.000 0.237 35 G C 0.118 174.991 174.900 -0.044 0.000 1.239 35 G CA 0.260 45.344 45.100 -0.028 0.000 0.847 35 G HN 0.774 nan 8.290 nan 0.000 0.593 36 T N 0.584 115.110 114.554 -0.046 0.000 2.806 36 T HA 0.560 4.910 4.350 0.000 0.000 0.290 36 T C 0.408 175.062 174.700 -0.075 0.000 0.966 36 T CA 0.207 62.270 62.100 -0.063 0.000 1.060 36 T CB 1.506 70.339 68.868 -0.058 0.000 0.927 36 T HN 0.864 nan 8.240 nan 0.000 0.485 37 A N 3.738 126.501 122.820 -0.095 0.000 2.330 37 A HA 0.826 5.146 4.320 0.000 0.000 0.327 37 A C -0.540 176.967 177.584 -0.129 0.000 1.155 37 A CA -0.763 51.208 52.037 -0.109 0.000 0.803 37 A CB 0.578 19.515 19.000 -0.105 0.000 1.208 37 A HN 0.862 nan 8.150 nan 0.000 0.477 38 I N 1.592 122.073 120.570 -0.148 0.000 2.533 38 I HA 0.566 4.736 4.170 0.000 0.000 0.290 38 I C 0.334 176.345 176.117 -0.176 0.000 1.056 38 I CA -0.540 60.665 61.300 -0.158 0.000 1.057 38 I CB 2.599 40.515 38.000 -0.140 0.000 1.240 38 I HN 0.753 nan 8.210 nan 0.000 0.423 39 G N 6.901 115.609 108.800 -0.154 0.000 2.626 39 G HA2 0.749 4.709 3.960 0.000 0.000 0.304 39 G HA3 0.749 4.709 3.960 0.000 0.000 0.304 39 G C -1.094 173.737 174.900 -0.115 0.000 1.385 39 G CA -0.294 44.732 45.100 -0.124 0.000 0.957 39 G HN 0.454 nan 8.290 nan 0.000 0.504 40 I N 3.409 123.919 120.570 -0.101 0.000 2.410 40 I HA 0.283 4.453 4.170 0.000 0.000 0.286 40 I C -0.034 176.061 176.117 -0.038 0.000 1.009 40 I CA -0.698 60.550 61.300 -0.085 0.000 1.111 40 I CB 2.105 40.084 38.000 -0.035 0.000 1.262 40 I HN 0.245 nan 8.210 nan 0.000 0.443 41 M N 6.780 126.357 119.600 -0.039 0.000 2.077 41 M HA 0.529 5.009 4.480 0.000 0.000 0.348 41 M C -0.240 176.109 176.300 0.081 0.000 1.252 41 M CA -0.005 55.301 55.300 0.012 0.000 1.096 41 M CB 0.930 33.547 32.600 0.029 0.000 1.568 41 M HN 0.725 nan 8.290 nan 0.000 0.456 42 A N 3.855 126.682 122.820 0.011 0.000 2.450 42 A HA 0.558 4.878 4.320 0.000 0.000 0.281 42 A C 1.039 178.607 177.584 -0.027 0.000 1.372 42 A CA 0.250 52.305 52.037 0.030 0.000 0.886 42 A CB 0.054 19.040 19.000 -0.023 0.000 1.462 42 A HN 0.901 nan 8.150 nan 0.000 0.514 43 S N -0.637 115.054 115.700 -0.016 0.000 2.425 43 S HA -0.045 4.425 4.470 0.000 0.000 0.225 43 S C 0.415 175.019 174.600 0.007 0.000 1.024 43 S CA 1.174 59.389 58.200 0.024 0.000 0.951 43 S CB -0.140 63.080 63.200 0.034 0.000 0.796 43 S HN 0.760 nan 8.310 nan 0.000 0.498 44 D N -0.214 120.121 120.400 -0.108 0.000 2.740 44 D HA 0.466 5.106 4.640 0.000 0.000 0.301 44 D C 0.472 176.565 176.300 -0.346 0.000 1.408 44 D CA 0.007 53.954 54.000 -0.088 0.000 0.808 44 D CB 0.356 41.171 40.800 0.025 0.000 1.128 44 D HN 0.541 nan 8.370 nan 0.000 0.465 45 G N -0.159 108.105 108.800 -0.894 0.000 2.321 45 G HA2 0.367 4.327 3.960 0.000 0.000 0.298 45 G HA3 0.367 4.327 3.960 0.000 0.000 0.298 45 G C -1.948 172.647 174.900 -0.507 0.000 1.385 45 G CA -0.967 43.692 45.100 -0.736 0.000 0.856 45 G HN 0.110 nan 8.290 nan 0.000 0.584 46 I N -0.374 120.078 120.570 -0.197 0.000 2.730 46 I HA 0.625 4.795 4.170 0.000 0.000 0.298 46 I C -0.433 175.667 176.117 -0.028 0.000 1.089 46 I CA -1.276 59.986 61.300 -0.064 0.000 1.041 46 I CB 2.435 40.470 38.000 0.058 0.000 1.235 46 I HN 0.347 nan 8.210 nan 0.000 0.423 47 V N 5.939 125.819 119.914 -0.056 0.000 2.680 47 V HA 0.566 4.686 4.120 0.000 0.000 0.309 47 V C -0.515 175.445 176.094 -0.223 0.000 1.052 47 V CA -0.575 61.647 62.300 -0.131 0.000 0.908 47 V CB 2.298 34.051 31.823 -0.116 0.000 1.001 47 V HN 0.436 nan 8.190 nan 0.000 0.431 48 L N 3.586 124.586 121.223 -0.372 0.000 2.409 48 L HA 0.922 5.262 4.340 0.000 0.000 0.272 48 L C -0.282 176.166 176.870 -0.704 0.000 0.980 48 L CA -0.459 54.158 54.840 -0.373 0.000 0.826 48 L CB 2.043 43.985 42.059 -0.195 0.000 1.268 48 L HN 0.784 nan 8.230 nan 0.000 0.407 49 A N 2.751 125.207 122.820 -0.606 0.000 2.475 49 A HA 1.010 5.330 4.320 0.000 0.000 0.301 49 A C -1.270 176.161 177.584 -0.255 0.000 1.059 49 A CA -0.335 51.320 52.037 -0.637 0.000 0.710 49 A CB 2.111 20.709 19.000 -0.669 0.000 1.288 49 A HN 0.809 nan 8.150 nan 0.000 0.408 50 A N 0.752 123.493 122.820 -0.131 0.000 2.547 50 A HA 0.685 5.005 4.320 0.000 0.000 0.297 50 A C -0.896 176.668 177.584 -0.033 0.000 1.056 50 A CA -0.349 51.639 52.037 -0.081 0.000 0.688 50 A CB 1.143 20.090 19.000 -0.089 0.000 1.282 50 A HN 0.919 nan 8.150 nan 0.000 0.400 51 E N 2.013 122.194 120.200 -0.032 0.000 2.146 51 E HA 0.376 4.726 4.350 0.000 0.000 0.282 51 E C -0.329 176.253 176.600 -0.030 0.000 0.989 51 E CA -0.542 55.845 56.400 -0.022 0.000 0.799 51 E CB 0.603 30.290 29.700 -0.021 0.000 1.088 51 E HN 0.586 nan 8.360 nan 0.000 0.397 52 R N 3.305 123.786 120.500 -0.031 0.000 2.594 52 R HA 0.141 4.481 4.340 0.000 0.000 0.272 52 R C 0.227 176.509 176.300 -0.030 0.000 1.074 52 R CA -0.055 56.024 56.100 -0.034 0.000 1.105 52 R CB 0.782 31.057 30.300 -0.041 0.000 1.008 52 R HN 0.388 nan 8.270 nan 0.000 0.472 53 K N 1.980 122.365 120.400 -0.025 0.000 2.130 53 K HA 0.158 4.478 4.320 0.000 0.000 0.268 53 K C -0.649 175.938 176.600 -0.021 0.000 0.983 53 K CA -0.544 55.731 56.287 -0.020 0.000 0.893 53 K CB 1.065 33.557 32.500 -0.013 0.000 1.066 53 K HN 0.340 nan 8.250 nan 0.000 0.450 54 V N 2.468 122.369 119.914 -0.021 0.000 4.254 54 V HA -0.291 3.829 4.120 0.000 0.000 0.486 54 V C 0.155 176.234 176.094 -0.026 0.000 0.683 54 V CA 1.308 63.595 62.300 -0.022 0.000 1.904 54 V CB -1.922 29.890 31.823 -0.018 0.000 2.271 54 V HN 1.114 nan 8.190 nan 0.000 0.503 55 T N 1.200 115.735 114.554 -0.031 0.000 2.645 55 T HA 0.932 5.282 4.350 0.000 0.000 0.273 55 T C -0.284 174.395 174.700 -0.035 0.000 0.960 55 T CA -0.089 61.988 62.100 -0.038 0.000 1.051 55 T CB 2.459 71.294 68.868 -0.056 0.000 1.366 55 T HN 1.761 nan 8.240 nan 0.000 0.536 56 S N -2.100 113.576 115.700 -0.041 0.000 2.656 56 S HA 0.404 4.874 4.470 0.000 0.000 0.265 56 S C 0.623 175.200 174.600 -0.038 0.000 1.110 56 S CA 0.093 58.273 58.200 -0.033 0.000 0.821 56 S CB 0.711 63.897 63.200 -0.022 0.000 1.099 56 S HN 0.872 nan 8.310 nan 0.000 0.471 57 T N 1.994 116.533 114.554 -0.026 0.000 2.951 57 T HA 0.029 4.379 4.350 0.000 0.000 0.268 57 T C 1.419 176.111 174.700 -0.013 0.000 1.073 57 T CA 1.004 63.092 62.100 -0.019 0.000 1.134 57 T CB -0.213 68.651 68.868 -0.008 0.000 0.884 57 T HN 0.318 nan 8.240 nan 0.000 0.479 58 L N 0.109 121.325 121.223 -0.012 0.000 2.529 58 L HA 0.425 4.765 4.340 0.000 0.000 0.223 58 L C 0.471 177.336 176.870 -0.008 0.000 1.113 58 L CA 0.225 55.061 54.840 -0.006 0.000 0.861 58 L CB -0.646 41.411 42.059 -0.004 0.000 1.012 58 L HN 0.232 nan 8.230 nan 0.000 0.461 59 L N 0.480 121.693 121.223 -0.016 0.000 2.453 59 L HA 0.099 4.439 4.340 0.000 0.000 0.272 59 L C 0.376 177.236 176.870 -0.016 0.000 1.182 59 L CA 0.128 54.958 54.840 -0.017 0.000 0.858 59 L CB 0.477 42.520 42.059 -0.027 0.000 1.120 59 L HN 0.047 nan 8.230 nan 0.000 0.474 60 E N 3.229 123.425 120.200 -0.007 0.000 1.941 60 E HA 0.044 4.394 4.350 0.000 0.000 0.275 60 E C 0.428 177.026 176.600 -0.004 0.000 1.113 60 E CA 0.342 56.742 56.400 0.000 0.000 0.878 60 E CB 0.615 30.320 29.700 0.008 0.000 1.070 60 E HN 0.613 nan 8.360 nan 0.000 0.399 61 Q N 2.972 122.765 119.800 -0.011 0.000 2.245 61 Q HA -0.097 4.244 4.340 0.000 0.000 0.201 61 Q C -0.058 175.949 176.000 0.011 0.000 0.955 61 Q CA 0.813 56.606 55.803 -0.016 0.000 0.870 61 Q CB 0.342 29.048 28.738 -0.053 0.000 0.945 61 Q HN 0.559 nan 8.270 nan 0.000 0.461 62 D N 0.872 121.288 120.400 0.028 0.000 2.422 62 D HA -0.025 4.615 4.640 0.000 0.000 0.245 62 D C 0.022 176.341 176.300 0.031 0.000 1.102 62 D CA 0.540 54.565 54.000 0.041 0.000 0.981 62 D CB -0.312 40.514 40.800 0.043 0.000 0.877 62 D HN 0.053 nan 8.370 nan 0.000 0.522 63 S N -1.897 113.808 115.700 0.009 0.000 3.162 63 S HA -0.100 4.370 4.470 0.000 0.000 0.837 63 S C -0.825 173.758 174.600 -0.030 0.000 1.008 63 S CA -0.186 58.011 58.200 -0.005 0.000 1.262 63 S CB -0.618 62.574 63.200 -0.013 0.000 0.884 63 S HN 0.140 nan 8.310 nan 0.000 0.257 64 T N 2.762 117.281 114.554 -0.058 0.000 3.505 64 T HA 0.401 4.751 4.350 0.000 0.000 0.308 64 T C 0.314 174.876 174.700 -0.229 0.000 0.767 64 T CA 0.026 62.023 62.100 -0.171 0.000 1.194 64 T CB 0.763 69.553 68.868 -0.130 0.000 0.997 64 T HN 0.736 nan 8.240 nan 0.000 0.504 65 E N 0.942 121.010 120.200 -0.221 0.000 2.541 65 E HA 0.305 4.655 4.350 0.000 0.000 0.219 65 E C 1.084 177.620 176.600 -0.107 0.000 0.922 65 E CA -0.350 55.992 56.400 -0.096 0.000 1.095 65 E CB 0.444 30.139 29.700 -0.009 0.000 1.112 65 E HN 0.303 nan 8.360 nan 0.000 0.516 66 K N -0.236 120.015 120.400 -0.248 0.000 2.544 66 K HA 0.246 4.566 4.320 0.000 0.000 0.213 66 K C -0.581 175.916 176.600 -0.171 0.000 1.392 66 K CA -0.271 55.941 56.287 -0.125 0.000 0.980 66 K CB 1.113 33.566 32.500 -0.078 0.000 1.177 66 K HN -0.037 nan 8.250 nan 0.000 0.570 67 L N 1.685 122.699 121.223 -0.348 0.000 2.305 67 L HA 0.401 4.741 4.340 0.000 0.000 0.284 67 L C -1.253 175.400 176.870 -0.362 0.000 1.013 67 L CA -0.522 54.186 54.840 -0.220 0.000 0.819 67 L CB 0.628 42.612 42.059 -0.125 0.000 1.227 67 L HN -0.010 nan 8.230 nan 0.000 0.417 68 Y N 1.884 122.214 120.300 0.049 0.000 2.477 68 Y HA 0.454 5.005 4.550 0.000 0.000 0.347 68 Y C 0.112 176.046 175.900 0.056 0.000 0.981 68 Y CA -0.938 57.195 58.100 0.056 0.000 1.033 68 Y CB 1.996 40.495 38.460 0.066 0.000 1.245 68 Y HN 0.362 nan 8.280 nan 0.000 0.455 69 K N 2.774 123.307 120.400 0.222 0.000 2.258 69 K HA 0.352 4.672 4.320 0.000 0.000 0.284 69 K C 0.091 176.771 176.600 0.134 0.000 1.051 69 K CA -0.048 56.328 56.287 0.149 0.000 0.923 69 K CB 0.503 33.077 32.500 0.123 0.000 1.046 69 K HN 0.831 nan 8.250 nan 0.000 0.474 70 L N 2.805 124.091 121.223 0.105 0.000 2.253 70 L HA 0.137 4.477 4.340 0.000 0.000 0.205 70 L C 0.904 177.806 176.870 0.053 0.000 1.078 70 L CA 0.353 55.232 54.840 0.066 0.000 0.805 70 L CB 0.070 42.160 42.059 0.053 0.000 0.963 70 L HN 0.763 nan 8.230 nan 0.000 0.459 71 N N -1.564 117.174 118.700 0.064 0.000 2.823 71 N HA 0.002 4.742 4.740 0.000 0.000 0.251 71 N C -0.705 174.850 175.510 0.075 0.000 1.392 71 N CA -0.497 52.586 53.050 0.056 0.000 0.864 71 N CB 1.580 40.087 38.487 0.034 0.000 1.481 71 N HN -0.182 nan 8.380 nan 0.000 0.508 72 D N 0.783 121.229 120.400 0.075 0.000 2.311 72 D HA -0.081 4.559 4.640 0.000 0.000 0.212 72 D C 0.498 176.861 176.300 0.105 0.000 0.972 72 D CA 1.350 55.405 54.000 0.092 0.000 0.887 72 D CB 0.305 41.154 40.800 0.082 0.000 0.915 72 D HN 0.456 nan 8.370 nan 0.000 0.497 73 K N -0.544 119.916 120.400 0.100 0.000 2.373 73 K HA 0.273 4.593 4.320 0.000 0.000 0.200 73 K C 0.409 177.090 176.600 0.134 0.000 1.054 73 K CA 0.063 56.425 56.287 0.126 0.000 1.065 73 K CB 1.752 34.334 32.500 0.137 0.000 0.886 73 K HN 0.028 nan 8.250 nan 0.000 0.546 74 I N 0.878 121.514 120.570 0.109 0.000 2.582 74 I HA 0.423 4.593 4.170 0.000 0.000 0.292 74 I C -1.023 175.167 176.117 0.123 0.000 1.066 74 I CA -0.987 60.384 61.300 0.118 0.000 1.053 74 I CB 2.159 40.204 38.000 0.075 0.000 1.241 74 I HN -0.130 nan 8.210 nan 0.000 0.421 75 A N 5.239 128.145 122.820 0.143 0.000 2.515 75 A HA 0.943 5.263 4.320 0.000 0.000 0.296 75 A C -1.035 176.633 177.584 0.139 0.000 1.094 75 A CA -0.641 51.476 52.037 0.133 0.000 0.718 75 A CB 2.121 21.188 19.000 0.112 0.000 1.307 75 A HN 0.654 nan 8.150 nan 0.000 0.408 76 V N -1.974 118.018 119.914 0.129 0.000 2.876 76 V HA 0.961 5.081 4.120 0.000 0.000 0.312 76 V C -0.083 176.087 176.094 0.128 0.000 1.085 76 V CA -0.409 61.942 62.300 0.084 0.000 0.945 76 V CB 1.266 33.069 31.823 -0.034 0.000 1.017 76 V HN 2.001 nan 8.190 nan 0.000 0.428 77 A N 2.980 125.841 122.820 0.069 0.000 2.317 77 A HA 0.904 5.224 4.320 0.000 0.000 0.327 77 A C -0.502 177.102 177.584 0.033 0.000 1.178 77 A CA -0.684 51.372 52.037 0.032 0.000 0.817 77 A CB 1.491 20.466 19.000 -0.042 0.000 1.189 77 A HN 1.431 nan 8.150 nan 0.000 0.489 78 V N 0.790 120.710 119.914 0.009 0.000 2.581 78 V HA 0.779 4.899 4.120 0.000 0.000 0.303 78 V C 0.274 176.288 176.094 -0.135 0.000 1.041 78 V CA -0.266 61.961 62.300 -0.121 0.000 0.907 78 V CB 1.572 33.368 31.823 -0.045 0.000 0.994 78 V HN 1.276 nan 8.190 nan 0.000 0.442 79 A N 2.833 125.530 122.820 -0.205 0.000 2.457 79 A HA 0.966 5.286 4.320 0.000 0.000 0.283 79 A C 0.147 177.638 177.584 -0.155 0.000 1.166 79 A CA 0.240 52.193 52.037 -0.141 0.000 0.740 79 A CB 1.029 19.954 19.000 -0.126 0.000 1.181 79 A HN 1.856 nan 8.150 nan 0.000 0.446 80 G N 0.663 109.399 108.800 -0.106 0.000 2.302 80 G HA2 0.323 4.283 3.960 0.000 0.000 0.264 80 G HA3 0.323 4.283 3.960 0.000 0.000 0.264 80 G C -1.304 173.564 174.900 -0.055 0.000 1.335 80 G CA -1.045 44.005 45.100 -0.083 0.000 0.982 80 G HN 0.775 nan 8.290 nan 0.000 0.473 81 L N 2.364 123.565 121.223 -0.038 0.000 2.597 81 L HA 0.185 4.525 4.340 0.000 0.000 0.271 81 L C 2.275 179.136 176.870 -0.015 0.000 1.157 81 L CA 1.134 55.967 54.840 -0.012 0.000 0.928 81 L CB -0.380 41.682 42.059 0.004 0.000 1.216 81 L HN 0.801 nan 8.230 nan 0.000 0.481 82 T N 2.622 117.180 114.554 0.007 0.000 2.665 82 T HA -0.246 4.104 4.350 0.000 0.000 0.268 82 T C 1.902 176.613 174.700 0.019 0.000 1.035 82 T CA 1.782 63.903 62.100 0.035 0.000 1.151 82 T CB 0.127 69.036 68.868 0.068 0.000 0.862 82 T HN 0.743 nan 8.240 nan 0.000 0.438 83 A N 2.069 124.903 122.820 0.024 0.000 1.851 83 A HA -0.195 4.125 4.320 0.000 0.000 0.216 83 A C 2.123 179.730 177.584 0.039 0.000 1.195 83 A CA 2.107 54.160 52.037 0.026 0.000 0.622 83 A CB -1.020 17.998 19.000 0.028 0.000 0.831 83 A HN 0.397 nan 8.150 nan 0.000 0.444 84 D N -0.100 120.337 120.400 0.063 0.000 2.133 84 D HA -0.109 4.532 4.640 0.000 0.000 0.195 84 D C 2.200 178.553 176.300 0.089 0.000 0.997 84 D CA 1.688 55.786 54.000 0.164 0.000 0.840 84 D CB -0.363 40.548 40.800 0.186 0.000 0.947 84 D HN 0.454 nan 8.370 nan 0.000 0.452 85 A N 0.999 123.811 122.820 -0.014 0.000 1.841 85 A HA -0.262 4.058 4.320 0.000 0.000 0.216 85 A C 2.033 179.593 177.584 -0.040 0.000 1.199 85 A CA 1.877 53.880 52.037 -0.056 0.000 0.621 85 A CB -0.818 18.111 19.000 -0.120 0.000 0.835 85 A HN 0.230 nan 8.150 nan 0.000 0.445 86 E N -0.486 119.642 120.200 -0.120 0.000 2.169 86 E HA -0.238 4.112 4.350 0.000 0.000 0.202 86 E C 1.942 178.491 176.600 -0.085 0.000 1.016 86 E CA 1.377 57.675 56.400 -0.169 0.000 0.817 86 E CB -0.429 29.191 29.700 -0.132 0.000 0.736 86 E HN 0.569 nan 8.360 nan 0.000 0.462 87 I N 0.944 121.499 120.570 -0.026 0.000 2.127 87 I HA -0.266 3.904 4.170 0.000 0.000 0.241 87 I C 2.495 178.565 176.117 -0.078 0.000 1.075 87 I CA 1.351 62.647 61.300 -0.008 0.000 1.334 87 I CB -1.129 36.927 38.000 0.092 0.000 1.040 87 I HN 0.173 nan 8.210 nan 0.000 0.405 88 L N 0.083 121.220 121.223 -0.143 0.000 2.046 88 L HA -0.196 4.144 4.340 0.000 0.000 0.208 88 L C 2.625 179.418 176.870 -0.128 0.000 1.077 88 L CA 1.243 55.968 54.840 -0.192 0.000 0.747 88 L CB -0.477 41.482 42.059 -0.167 0.000 0.896 88 L HN 0.145 nan 8.230 nan 0.000 0.432 89 I N 0.011 120.531 120.570 -0.084 0.000 2.163 89 I HA -0.333 3.837 4.170 0.000 0.000 0.243 89 I C 2.295 178.356 176.117 -0.093 0.000 1.085 89 I CA 1.479 62.707 61.300 -0.120 0.000 1.347 89 I CB -0.404 37.485 38.000 -0.186 0.000 1.044 89 I HN 0.316 nan 8.210 nan 0.000 0.408 90 N N 0.448 119.102 118.700 -0.077 0.000 2.043 90 N HA -0.215 4.525 4.740 0.000 0.000 0.193 90 N C 1.926 177.420 175.510 -0.027 0.000 1.037 90 N CA 2.321 55.347 53.050 -0.041 0.000 0.851 90 N CB -0.356 38.116 38.487 -0.024 0.000 1.027 90 N HN 0.454 nan 8.380 nan 0.000 0.422 91 T N -2.377 112.155 114.554 -0.037 0.000 2.977 91 T HA 0.022 4.372 4.350 0.000 0.000 0.271 91 T C 1.733 176.418 174.700 -0.025 0.000 1.105 91 T CA 1.167 63.253 62.100 -0.024 0.000 1.116 91 T CB -0.368 68.478 68.868 -0.037 0.000 0.878 91 T HN 0.209 nan 8.240 nan 0.000 0.509 92 A N 1.875 124.660 122.820 -0.058 0.000 1.872 92 A HA 0.135 4.455 4.320 0.000 0.000 0.214 92 A C 2.585 180.168 177.584 -0.002 0.000 1.187 92 A CA 1.044 53.049 52.037 -0.054 0.000 0.614 92 A CB -0.589 18.342 19.000 -0.115 0.000 0.826 92 A HN 0.521 nan 8.150 nan 0.000 0.442 93 R N -0.426 120.070 120.500 -0.007 0.000 2.091 93 R HA -0.082 4.258 4.340 0.000 0.000 0.238 93 R C 1.955 178.272 176.300 0.029 0.000 1.136 93 R CA 1.668 57.776 56.100 0.012 0.000 0.959 93 R CB -0.501 29.806 30.300 0.011 0.000 0.856 93 R HN 0.579 nan 8.270 nan 0.000 0.437 94 I N -0.770 119.822 120.570 0.037 0.000 2.142 94 I HA -0.299 3.871 4.170 0.000 0.000 0.240 94 I C 2.437 178.608 176.117 0.090 0.000 1.078 94 I CA 1.513 62.845 61.300 0.053 0.000 1.343 94 I CB -0.360 37.669 38.000 0.048 0.000 1.046 94 I HN 0.220 nan 8.210 nan 0.000 0.405 95 H N 1.244 120.313 119.070 -0.001 0.000 2.353 95 H HA -0.199 4.357 4.556 0.000 0.000 0.298 95 H C 2.088 177.442 175.328 0.044 0.000 1.103 95 H CA 1.720 57.776 56.048 0.015 0.000 1.293 95 H CB -0.159 29.587 29.762 -0.026 0.000 1.372 95 H HN 0.337 nan 8.280 nan 0.000 0.501 96 A N 0.527 123.338 122.820 -0.016 0.000 1.859 96 A HA -0.251 4.069 4.320 0.000 0.000 0.217 96 A C 2.337 179.918 177.584 -0.005 0.000 1.198 96 A CA 1.963 53.962 52.037 -0.063 0.000 0.629 96 A CB -0.563 18.423 19.000 -0.023 0.000 0.830 96 A HN 0.511 nan 8.150 nan 0.000 0.446 97 Q N -0.067 119.744 119.800 0.020 0.000 2.084 97 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 97 Q C 1.927 177.948 176.000 0.033 0.000 0.978 97 Q CA 1.642 57.465 55.803 0.033 0.000 0.844 97 Q CB -0.716 28.039 28.738 0.029 0.000 0.898 97 Q HN 0.687 nan 8.270 nan 0.000 0.426 98 N N 0.348 119.064 118.700 0.027 0.000 2.061 98 N HA -0.192 4.548 4.740 0.000 0.000 0.193 98 N C 1.636 177.155 175.510 0.016 0.000 1.030 98 N CA 1.230 54.291 53.050 0.019 0.000 0.856 98 N CB -0.733 37.784 38.487 0.050 0.000 1.023 98 N HN 0.345 nan 8.380 nan 0.000 0.424 99 Y N 0.925 121.159 120.300 -0.110 0.000 2.165 99 Y HA -0.195 4.355 4.550 0.000 0.000 0.286 99 Y C 2.258 178.208 175.900 0.082 0.000 1.155 99 Y CA 1.206 59.302 58.100 -0.007 0.000 1.164 99 Y CB -0.386 37.975 38.460 -0.165 0.000 0.978 99 Y HN 0.039 nan 8.280 nan 0.000 0.513 100 L N 1.028 122.368 121.223 0.195 0.000 2.083 100 L HA -0.176 4.164 4.340 0.000 0.000 0.209 100 L C 2.421 179.302 176.870 0.018 0.000 1.083 100 L CA 2.109 57.026 54.840 0.128 0.000 0.752 100 L CB -0.886 41.236 42.059 0.104 0.000 0.899 100 L HN 0.246 nan 8.230 nan 0.000 0.433 101 K N -1.451 118.938 120.400 -0.017 0.000 2.026 101 K HA -0.159 4.161 4.320 0.000 0.000 0.208 101 K C 1.869 178.388 176.600 -0.135 0.000 1.048 101 K CA 1.963 58.215 56.287 -0.057 0.000 0.929 101 K CB -0.243 32.227 32.500 -0.050 0.000 0.713 101 K HN 0.367 nan 8.250 nan 0.000 0.439 102 T N -0.267 114.151 114.554 -0.227 0.000 2.746 102 T HA -0.137 4.213 4.350 0.000 0.000 0.267 102 T C 1.079 175.414 174.700 -0.608 0.000 1.039 102 T CA 1.554 63.370 62.100 -0.474 0.000 1.142 102 T CB -0.206 68.230 68.868 -0.720 0.000 0.866 102 T HN 0.333 nan 8.240 nan 0.000 0.444 103 Y N -0.103 120.020 120.300 -0.295 0.000 2.430 103 Y HA 0.406 4.956 4.550 0.000 0.000 0.248 103 Y C 1.235 177.050 175.900 -0.141 0.000 1.108 103 Y CA -0.860 57.080 58.100 -0.268 0.000 1.264 103 Y CB 0.144 38.319 38.460 -0.476 0.000 1.172 103 Y HN 0.066 nan 8.280 nan 0.000 0.520 104 N N 1.489 120.206 118.700 0.030 0.000 2.776 104 N HA -0.199 4.541 4.740 0.000 0.000 0.249 104 N C -0.956 174.598 175.510 0.073 0.000 1.111 104 N CA 0.996 54.069 53.050 0.040 0.000 0.711 104 N CB -0.822 37.676 38.487 0.018 0.000 1.065 104 N HN 0.547 nan 8.380 nan 0.000 0.556 105 E N -0.030 120.245 120.200 0.124 0.000 2.366 105 E HA 0.209 4.559 4.350 0.000 0.000 0.278 105 E C -1.335 175.401 176.600 0.227 0.000 0.923 105 E CA -0.809 55.680 56.400 0.148 0.000 0.761 105 E CB 1.330 31.119 29.700 0.149 0.000 1.231 105 E HN 0.056 nan 8.360 nan 0.000 0.443 106 D N 1.918 122.401 120.400 0.139 0.000 2.455 106 D HA 0.053 4.693 4.640 0.000 0.000 0.241 106 D C 0.129 176.426 176.300 -0.005 0.000 1.138 106 D CA 0.301 54.354 54.000 0.088 0.000 0.877 106 D CB 0.908 41.738 40.800 0.051 0.000 1.187 106 D HN 0.368 nan 8.370 nan 0.000 0.451 107 I N 2.719 123.188 120.570 -0.169 0.000 2.618 107 I HA 0.032 4.202 4.170 0.000 0.000 0.284 107 I C -2.169 173.690 176.117 -0.431 0.000 1.146 107 I CA -1.392 59.505 61.300 -0.671 0.000 1.425 107 I CB 0.769 38.367 38.000 -0.670 0.000 1.383 107 I HN 0.035 nan 8.210 nan 0.000 0.562 108 P HA 0.018 nan 4.420 nan 0.000 0.271 108 P C 0.834 177.980 177.300 -0.257 0.000 1.216 108 P CA -0.326 62.614 63.100 -0.266 0.000 0.771 108 P CB 0.979 32.543 31.700 -0.227 0.000 0.864 109 V N 3.246 123.057 119.914 -0.171 0.000 2.278 109 V HA -0.299 3.821 4.120 0.000 0.000 0.251 109 V C 2.133 177.966 176.094 -0.435 0.000 1.062 109 V CA 2.241 64.411 62.300 -0.216 0.000 1.038 109 V CB -1.034 30.764 31.823 -0.042 0.000 0.646 109 V HN 0.715 nan 8.190 nan 0.000 0.447 110 E N -0.215 119.765 120.200 -0.366 0.000 2.153 110 E HA -0.193 4.157 4.350 0.000 0.000 0.194 110 E C 2.162 178.495 176.600 -0.445 0.000 0.988 110 E CA 1.318 57.417 56.400 -0.502 0.000 0.811 110 E CB -0.109 29.497 29.700 -0.156 0.000 0.746 110 E HN 0.663 nan 8.360 nan 0.000 0.466 111 I N 0.902 121.281 120.570 -0.319 0.000 2.252 111 I HA -0.238 3.932 4.170 0.000 0.000 0.245 111 I C 2.612 178.570 176.117 -0.266 0.000 1.102 111 I CA 0.577 61.725 61.300 -0.253 0.000 1.385 111 I CB -0.243 37.611 38.000 -0.243 0.000 1.064 111 I HN 0.255 nan 8.210 nan 0.000 0.414 112 L N 0.587 121.622 121.223 -0.314 0.000 1.994 112 L HA -0.205 4.135 4.340 0.000 0.000 0.208 112 L C 2.607 179.198 176.870 -0.465 0.000 1.071 112 L CA 1.467 56.157 54.840 -0.251 0.000 0.745 112 L CB -0.137 41.766 42.059 -0.260 0.000 0.892 112 L HN -0.032 nan 8.230 nan 0.000 0.431 113 V N 0.326 119.782 119.914 -0.764 0.000 2.255 113 V HA -0.352 3.768 4.120 0.000 0.000 0.247 113 V C 2.759 178.282 176.094 -0.952 0.000 1.051 113 V CA 2.379 64.006 62.300 -1.121 0.000 1.018 113 V CB -0.893 30.053 31.823 -1.462 0.000 0.641 113 V HN 0.554 nan 8.190 nan 0.000 0.445 114 R N -0.011 119.932 120.500 -0.928 0.000 2.091 114 R HA -0.249 4.091 4.340 0.000 0.000 0.238 114 R C 2.437 178.478 176.300 -0.432 0.000 1.136 114 R CA 2.096 57.731 56.100 -0.774 0.000 0.959 114 R CB -0.236 29.801 30.300 -0.439 0.000 0.856 114 R HN 0.365 nan 8.270 nan 0.000 0.437 115 R N 0.827 121.101 120.500 -0.376 0.000 2.073 115 R HA -0.051 4.289 4.340 0.000 0.000 0.234 115 R C 2.305 178.432 176.300 -0.288 0.000 1.134 115 R CA 1.494 57.389 56.100 -0.340 0.000 0.952 115 R CB -0.849 29.138 30.300 -0.522 0.000 0.850 115 R HN 0.317 nan 8.270 nan 0.000 0.433 116 L N -0.049 120.992 121.223 -0.304 0.000 2.013 116 L HA -0.245 4.095 4.340 0.000 0.000 0.212 116 L C 2.195 178.979 176.870 -0.143 0.000 1.073 116 L CA 1.948 56.652 54.840 -0.226 0.000 0.753 116 L CB -0.355 41.561 42.059 -0.237 0.000 0.890 116 L HN 0.295 nan 8.230 nan 0.000 0.432 117 S N -0.415 115.191 115.700 -0.157 0.000 2.359 117 S HA -0.223 4.247 4.470 0.000 0.000 0.224 117 S C 1.500 176.103 174.600 0.005 0.000 1.035 117 S CA 1.546 59.726 58.200 -0.032 0.000 1.018 117 S CB -0.442 62.739 63.200 -0.032 0.000 0.876 117 S HN 0.490 nan 8.310 nan 0.000 0.448 118 D N 1.265 121.641 120.400 -0.040 0.000 2.182 118 D HA -0.065 4.575 4.640 0.000 0.000 0.201 118 D C 1.815 178.141 176.300 0.044 0.000 0.986 118 D CA 0.820 54.820 54.000 0.001 0.000 0.847 118 D CB -0.282 40.499 40.800 -0.032 0.000 0.942 118 D HN 0.389 nan 8.370 nan 0.000 0.467 119 I N 0.992 121.580 120.570 0.031 0.000 2.163 119 I HA -0.258 3.912 4.170 0.000 0.000 0.240 119 I C 2.412 178.691 176.117 0.270 0.000 1.081 119 I CA 1.105 62.479 61.300 0.124 0.000 1.353 119 I CB -0.122 37.897 38.000 0.031 0.000 1.054 119 I HN -0.095 nan 8.210 nan 0.000 0.407 120 K N 0.303 120.800 120.400 0.161 0.000 2.001 120 K HA -0.286 4.034 4.320 0.000 0.000 0.214 120 K C 2.210 178.976 176.600 0.277 0.000 1.050 120 K CA 1.618 58.053 56.287 0.247 0.000 0.934 120 K CB -0.381 32.212 32.500 0.156 0.000 0.718 120 K HN 0.245 nan 8.250 nan 0.000 0.443 121 Q N 0.769 120.665 119.800 0.162 0.000 2.173 121 Q HA -0.185 4.155 4.340 0.000 0.000 0.208 121 Q C 2.032 178.064 176.000 0.053 0.000 0.989 121 Q CA 2.184 58.043 55.803 0.093 0.000 0.872 121 Q CB -0.556 28.214 28.738 0.054 0.000 0.909 121 Q HN 0.457 nan 8.270 nan 0.000 0.420 122 G N -0.417 108.445 108.800 0.104 0.000 2.491 122 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 122 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 122 G C 1.093 175.969 174.900 -0.040 0.000 1.180 122 G CA 1.044 46.146 45.100 0.004 0.000 0.774 122 G HN 0.446 nan 8.290 nan 0.000 0.562 123 Y N 1.241 121.597 120.300 0.093 0.000 2.384 123 Y HA -0.084 4.466 4.550 0.000 0.000 0.289 123 Y C 3.228 179.124 175.900 -0.005 0.000 1.152 123 Y CA 1.494 59.637 58.100 0.072 0.000 1.258 123 Y CB -0.489 38.038 38.460 0.112 0.000 0.979 123 Y HN 0.150 nan 8.280 nan 0.000 0.549 124 T N -1.115 113.487 114.554 0.080 0.000 2.851 124 T HA -0.171 4.179 4.350 0.000 0.000 0.262 124 T C 1.824 176.438 174.700 -0.143 0.000 1.043 124 T CA 1.474 63.560 62.100 -0.024 0.000 1.140 124 T CB -0.037 68.820 68.868 -0.018 0.000 0.872 124 T HN 0.370 nan 8.240 nan 0.000 0.446 125 Q N 0.055 119.714 119.800 -0.235 0.000 2.349 125 Q HA 0.026 4.366 4.340 0.000 0.000 0.209 125 Q C -0.259 175.585 176.000 -0.260 0.000 0.920 125 Q CA 0.251 55.866 55.803 -0.314 0.000 0.901 125 Q CB 0.440 28.949 28.738 -0.382 0.000 1.021 125 Q HN 0.722 nan 8.270 nan 0.000 0.519 126 H N -4.199 114.812 119.070 -0.097 0.000 3.016 126 H HA 0.660 5.216 4.556 0.000 0.000 0.362 126 H C 0.254 175.497 175.328 -0.142 0.000 1.233 126 H CA -0.604 55.381 56.048 -0.104 0.000 1.124 126 H CB 1.223 30.933 29.762 -0.085 0.000 1.850 126 H HN 0.086 nan 8.280 nan 0.000 0.549 127 G N -0.039 108.797 108.800 0.059 0.000 2.792 127 G HA2 0.209 4.169 3.960 0.000 0.000 0.201 127 G HA3 0.209 4.169 3.960 0.000 0.000 0.201 127 G C 1.019 175.896 174.900 -0.038 0.000 1.322 127 G CA 0.942 46.016 45.100 -0.044 0.000 0.910 127 G HN 2.016 nan 8.290 nan 0.000 0.535 128 G N -0.104 108.679 108.800 -0.028 0.000 2.131 128 G HA2 -0.036 3.924 3.960 0.000 0.000 0.201 128 G HA3 -0.036 3.924 3.960 0.000 0.000 0.201 128 G C 0.168 175.064 174.900 -0.007 0.000 1.000 128 G CA 0.467 45.557 45.100 -0.015 0.000 0.680 128 G HN 1.265 nan 8.290 nan 0.000 0.514 129 L N 0.665 121.888 121.223 -0.000 0.000 2.334 129 L HA 0.590 4.930 4.340 0.000 0.000 0.275 129 L C 1.381 178.292 176.870 0.068 0.000 1.036 129 L CA -1.329 53.536 54.840 0.043 0.000 0.807 129 L CB 1.300 43.417 42.059 0.097 0.000 1.231 129 L HN 0.454 nan 8.230 nan 0.000 0.438 130 R N 1.670 122.178 120.500 0.014 0.000 2.643 130 R HA 0.332 4.672 4.340 0.000 0.000 0.270 130 R C -2.566 173.688 176.300 -0.077 0.000 1.061 130 R CA -1.164 54.924 56.100 -0.019 0.000 1.107 130 R CB -0.124 30.150 30.300 -0.044 0.000 0.999 130 R HN 0.238 nan 8.270 nan 0.000 0.460 131 P HA 0.004 nan 4.420 nan 0.000 0.280 131 P C -0.950 176.175 177.300 -0.292 0.000 1.278 131 P CA -0.102 62.953 63.100 -0.074 0.000 0.787 131 P CB 0.291 32.020 31.700 0.049 0.000 1.163 132 F N -0.723 119.155 119.950 -0.120 0.000 2.410 132 F HA 0.382 4.909 4.527 0.000 0.000 0.349 132 F C 1.458 177.211 175.800 -0.078 0.000 1.117 132 F CA -0.142 57.778 58.000 -0.133 0.000 1.104 132 F CB 0.344 39.244 39.000 -0.167 0.000 1.122 132 F HN 0.177 nan 8.300 nan 0.000 0.483 133 G N 3.498 112.339 108.800 0.067 0.000 3.101 133 G HA2 0.461 4.421 3.960 0.000 0.000 0.272 133 G HA3 0.461 4.421 3.960 0.000 0.000 0.272 133 G C -0.834 174.059 174.900 -0.011 0.000 0.801 133 G CA -0.084 45.033 45.100 0.029 0.000 1.978 133 G HN 0.452 nan 8.290 nan 0.000 0.591 134 V N 0.040 119.931 119.914 -0.038 0.000 3.048 134 V HA 0.650 4.770 4.120 0.000 0.000 0.303 134 V C -0.382 175.569 176.094 -0.238 0.000 1.214 134 V CA -0.827 61.351 62.300 -0.204 0.000 0.984 134 V CB 2.363 33.977 31.823 -0.349 0.000 1.054 134 V HN 0.386 nan 8.190 nan 0.000 0.430 135 S N 1.965 117.462 115.700 -0.338 0.000 2.536 135 S HA 0.871 5.341 4.470 0.000 0.000 0.287 135 S C -1.413 172.964 174.600 -0.372 0.000 1.101 135 S CA -0.343 57.729 58.200 -0.213 0.000 0.950 135 S CB 1.367 64.504 63.200 -0.105 0.000 1.056 135 S HN 0.461 nan 8.310 nan 0.000 0.481 136 F N 1.733 121.600 119.950 -0.138 0.000 2.577 136 F HA 0.642 5.169 4.527 0.000 0.000 0.318 136 F C -0.158 175.448 175.800 -0.324 0.000 1.065 136 F CA -0.812 56.994 58.000 -0.324 0.000 0.929 136 F CB 1.410 39.995 39.000 -0.692 0.000 1.237 136 F HN 0.291 nan 8.300 nan 0.000 0.468 137 I N 2.641 123.155 120.570 -0.093 0.000 2.418 137 I HA 0.279 4.449 4.170 0.000 0.000 0.287 137 I C -1.443 174.638 176.117 -0.059 0.000 1.008 137 I CA -0.768 60.519 61.300 -0.021 0.000 1.104 137 I CB 1.516 39.506 38.000 -0.016 0.000 1.264 137 I HN 0.462 nan 8.210 nan 0.000 0.438 138 Y N 5.049 125.469 120.300 0.200 0.000 2.342 138 Y HA 0.628 5.178 4.550 0.000 0.000 0.338 138 Y C 0.430 176.449 175.900 0.199 0.000 0.965 138 Y CA -0.825 57.372 58.100 0.161 0.000 1.159 138 Y CB 1.547 40.076 38.460 0.116 0.000 1.157 138 Y HN 0.552 nan 8.280 nan 0.000 0.486 139 A N 2.911 125.901 122.820 0.283 0.000 2.258 139 A HA 0.858 5.178 4.320 0.000 0.000 0.316 139 A C 0.179 177.918 177.584 0.259 0.000 1.279 139 A CA -0.071 52.112 52.037 0.244 0.000 0.876 139 A CB 0.232 19.328 19.000 0.158 0.000 1.170 139 A HN 0.888 nan 8.150 nan 0.000 0.520 140 G N 0.110 109.085 108.800 0.292 0.000 2.684 140 G HA2 0.557 4.517 3.960 0.000 0.000 0.290 140 G HA3 0.557 4.517 3.960 0.000 0.000 0.290 140 G C -1.895 173.170 174.900 0.275 0.000 1.425 140 G CA -0.442 44.811 45.100 0.254 0.000 0.822 140 G HN 0.899 nan 8.290 nan 0.000 0.482 141 Y N 0.736 121.075 120.300 0.064 0.000 2.512 141 Y HA 0.624 5.174 4.550 0.000 0.000 0.348 141 Y C -1.317 174.555 175.900 -0.048 0.000 0.990 141 Y CA -0.705 57.359 58.100 -0.059 0.000 1.033 141 Y CB 2.471 40.798 38.460 -0.221 0.000 1.259 141 Y HN 0.917 nan 8.280 nan 0.000 0.461 142 D N 1.338 121.121 120.400 -1.029 0.000 2.653 142 D HA 0.121 4.761 4.640 0.000 0.000 0.258 142 D C -1.168 174.638 176.300 -0.822 0.000 1.252 142 D CA -0.647 52.990 54.000 -0.605 0.000 0.777 142 D CB 0.661 41.322 40.800 -0.232 0.000 1.339 142 D HN 0.539 nan 8.370 nan 0.000 0.422 143 D N 0.243 120.446 120.400 -0.328 0.000 2.488 143 D HA -0.140 4.500 4.640 0.000 0.000 0.260 143 D C 0.133 176.301 176.300 -0.219 0.000 1.273 143 D CA -0.180 53.704 54.000 -0.194 0.000 0.912 143 D CB -0.634 40.135 40.800 -0.051 0.000 0.982 143 D HN 0.379 nan 8.370 nan 0.000 0.492 144 Y N 1.478 121.674 120.300 -0.173 0.000 2.853 144 Y HA -0.140 4.410 4.550 0.000 0.000 0.274 144 Y C 2.250 178.046 175.900 -0.173 0.000 1.168 144 Y CA 0.883 58.908 58.100 -0.124 0.000 1.620 144 Y CB -1.078 37.343 38.460 -0.065 0.000 0.958 144 Y HN 0.426 nan 8.280 nan 0.000 0.629 145 G N -1.099 107.539 108.800 -0.268 0.000 2.564 145 G HA2 -0.363 3.597 3.960 0.000 0.000 0.273 145 G HA3 -0.363 3.597 3.960 0.000 0.000 0.273 145 G C -0.375 174.352 174.900 -0.287 0.000 1.242 145 G CA -0.108 44.740 45.100 -0.419 0.000 0.951 145 G HN 0.249 nan 8.290 nan 0.000 0.564 146 Y N 2.012 122.412 120.300 0.167 0.000 2.497 146 Y HA 0.483 5.033 4.550 0.000 0.000 0.334 146 Y C 1.295 177.257 175.900 0.104 0.000 1.199 146 Y CA 0.930 59.149 58.100 0.198 0.000 1.425 146 Y CB 0.671 39.255 38.460 0.206 0.000 1.291 146 Y HN 0.626 nan 8.280 nan 0.000 0.562 147 Q N 1.837 121.807 119.800 0.284 0.000 2.462 147 Q HA 0.679 5.019 4.340 0.000 0.000 0.285 147 Q C -1.985 174.112 176.000 0.161 0.000 1.035 147 Q CA -1.159 54.724 55.803 0.134 0.000 0.799 147 Q CB 2.918 31.782 28.738 0.211 0.000 1.452 147 Q HN 0.493 nan 8.270 nan 0.000 0.404 148 L N 1.478 122.687 121.223 -0.023 0.000 2.464 148 L HA 0.597 4.937 4.340 0.000 0.000 0.266 148 L C -1.980 174.921 176.870 0.052 0.000 0.965 148 L CA -0.156 54.760 54.840 0.127 0.000 0.833 148 L CB 1.561 43.678 42.059 0.097 0.000 1.296 148 L HN 0.650 nan 8.230 nan 0.000 0.405 149 Y N 1.290 121.793 120.300 0.339 0.000 2.669 149 Y HA 0.797 5.347 4.550 0.000 0.000 0.335 149 Y C -0.047 176.182 175.900 0.549 0.000 1.116 149 Y CA -0.789 57.576 58.100 0.441 0.000 1.081 149 Y CB 2.632 41.302 38.460 0.350 0.000 1.297 149 Y HN 0.454 nan 8.280 nan 0.000 0.484 150 T N 1.090 116.117 114.554 0.788 0.000 2.956 150 T HA 0.609 4.959 4.350 0.000 0.000 0.312 150 T C -1.674 173.380 174.700 0.590 0.000 1.151 150 T CA -0.727 61.717 62.100 0.574 0.000 1.024 150 T CB 0.781 69.882 68.868 0.389 0.000 1.140 150 T HN 0.717 nan 8.240 nan 0.000 0.473 151 S N 3.091 119.090 115.700 0.500 0.000 2.549 151 S HA 0.848 5.318 4.470 0.000 0.000 0.280 151 S C -0.811 173.965 174.600 0.294 0.000 1.109 151 S CA -1.040 57.427 58.200 0.444 0.000 0.905 151 S CB 1.561 65.071 63.200 0.517 0.000 1.081 151 S HN 0.934 nan 8.310 nan 0.000 0.477 152 N N -0.310 118.526 118.700 0.226 0.000 2.509 152 N HA 0.647 5.387 4.740 0.000 0.000 0.280 152 N C -2.789 172.804 175.510 0.139 0.000 1.306 152 N CA -2.236 50.898 53.050 0.140 0.000 0.782 152 N CB 0.359 38.910 38.487 0.106 0.000 1.493 152 N HN 0.207 nan 8.380 nan 0.000 0.498 153 P HA -0.234 nan 4.420 nan 0.000 0.218 153 P C 0.858 178.230 177.300 0.121 0.000 1.147 153 P CA 1.817 64.989 63.100 0.120 0.000 0.827 153 P CB -0.020 31.733 31.700 0.089 0.000 0.778 154 S N -2.210 113.552 115.700 0.103 0.000 2.474 154 S HA 0.068 4.538 4.470 0.000 0.000 0.235 154 S C 1.764 176.428 174.600 0.106 0.000 0.997 154 S CA 0.944 59.197 58.200 0.089 0.000 0.949 154 S CB -1.255 61.992 63.200 0.077 0.000 0.766 154 S HN 0.315 nan 8.310 nan 0.000 0.517 155 G N 1.199 110.081 108.800 0.138 0.000 2.159 155 G HA2 -0.241 3.719 3.960 0.000 0.000 0.227 155 G HA3 -0.241 3.719 3.960 0.000 0.000 0.227 155 G C -0.146 174.867 174.900 0.189 0.000 0.986 155 G CA 0.010 45.200 45.100 0.151 0.000 0.651 155 G HN 0.654 nan 8.290 nan 0.000 0.523 156 N N 0.036 118.845 118.700 0.182 0.000 2.530 156 N HA 0.594 5.334 4.740 0.000 0.000 0.277 156 N C -0.195 175.493 175.510 0.297 0.000 1.168 156 N CA -0.077 53.089 53.050 0.192 0.000 0.979 156 N CB 0.642 39.199 38.487 0.117 0.000 1.141 156 N HN 0.562 nan 8.380 nan 0.000 0.459 157 Y N -0.754 119.621 120.300 0.125 0.000 2.588 157 Y HA 0.648 5.198 4.550 0.000 0.000 0.343 157 Y C -1.135 174.863 175.900 0.165 0.000 1.065 157 Y CA -0.807 57.404 58.100 0.185 0.000 1.038 157 Y CB 1.377 39.925 38.460 0.147 0.000 1.297 157 Y HN 0.479 nan 8.280 nan 0.000 0.467 158 T N -0.761 113.886 114.554 0.155 0.000 2.749 158 T HA 0.736 5.086 4.350 0.000 0.000 0.310 158 T C -0.689 174.019 174.700 0.013 0.000 1.496 158 T CA -0.481 61.558 62.100 -0.102 0.000 1.006 158 T CB 1.168 69.936 68.868 -0.167 0.000 1.457 158 T HN 1.403 nan 8.240 nan 0.000 0.497 159 G N -0.462 108.079 108.800 -0.432 0.000 2.495 159 G HA2 0.649 4.609 3.960 0.000 0.000 0.318 159 G HA3 0.649 4.609 3.960 0.000 0.000 0.318 159 G C -1.818 172.600 174.900 -0.804 0.000 1.257 159 G CA -0.936 43.820 45.100 -0.574 0.000 0.962 159 G HN 0.629 nan 8.290 nan 0.000 0.483 160 W N 0.045 121.214 121.300 -0.219 0.000 2.929 160 W HA 0.583 5.243 4.660 0.000 0.000 0.345 160 W C 0.987 177.391 176.519 -0.193 0.000 1.151 160 W CA -0.952 56.288 57.345 -0.175 0.000 1.111 160 W CB 1.922 31.299 29.460 -0.140 0.000 1.449 160 W HN 0.458 nan 8.180 nan 0.000 0.572 161 K N 0.833 121.248 120.400 0.026 0.000 2.284 161 K HA 0.521 4.841 4.320 0.000 0.000 0.198 161 K C 0.197 176.583 176.600 -0.356 0.000 1.048 161 K CA 0.565 56.762 56.287 -0.151 0.000 0.987 161 K CB 0.585 32.986 32.500 -0.165 0.000 0.800 161 K HN 0.331 nan 8.250 nan 0.000 0.486 162 A N 1.049 123.708 122.820 -0.268 0.000 2.566 162 A HA 0.672 4.992 4.320 0.000 0.000 0.297 162 A C -1.724 175.747 177.584 -0.189 0.000 1.059 162 A CA -0.626 51.236 52.037 -0.291 0.000 0.691 162 A CB 1.261 19.961 19.000 -0.501 0.000 1.282 162 A HN 0.081 nan 8.150 nan 0.000 0.401 163 I N 0.497 120.911 120.570 -0.260 0.000 3.176 163 I HA 0.762 4.932 4.170 0.000 0.000 0.311 163 I C -0.655 175.257 176.117 -0.343 0.000 1.373 163 I CA 0.654 61.671 61.300 -0.472 0.000 0.938 163 I CB 2.215 39.687 38.000 -0.880 0.000 1.322 163 I HN 1.518 nan 8.210 nan 0.000 0.499 164 S N 2.789 118.268 115.700 -0.369 0.000 2.596 164 S HA 0.962 5.432 4.470 0.000 0.000 0.270 164 S C -1.181 173.278 174.600 -0.235 0.000 1.155 164 S CA -0.093 57.961 58.200 -0.245 0.000 0.827 164 S CB 1.362 64.449 63.200 -0.188 0.000 1.130 164 S HN 1.735 nan 8.310 nan 0.000 0.467 165 V N -2.187 117.626 119.914 -0.169 0.000 3.188 165 V HA 1.019 5.139 4.120 0.000 0.000 0.305 165 V C 0.691 176.717 176.094 -0.114 0.000 1.232 165 V CA 0.049 62.263 62.300 -0.143 0.000 1.043 165 V CB 0.551 32.297 31.823 -0.129 0.000 1.068 165 V HN 2.568 nan 8.190 nan 0.000 0.439 166 G N 0.563 109.302 108.800 -0.102 0.000 2.513 166 G HA2 0.328 4.288 3.960 0.000 0.000 0.227 166 G HA3 0.328 4.288 3.960 0.000 0.000 0.227 166 G C 0.368 175.223 174.900 -0.075 0.000 1.176 166 G CA -0.025 45.025 45.100 -0.084 0.000 0.967 166 G HN 2.466 nan 8.290 nan 0.000 0.587 167 A N 0.019 122.807 122.820 -0.054 0.000 2.386 167 A HA 0.545 4.865 4.320 0.000 0.000 0.248 167 A C 1.111 178.668 177.584 -0.046 0.000 1.082 167 A CA 1.028 53.042 52.037 -0.039 0.000 0.789 167 A CB -0.181 18.810 19.000 -0.014 0.000 1.025 167 A HN 1.873 nan 8.150 nan 0.000 0.490 168 N N 0.522 119.200 118.700 -0.037 0.000 2.699 168 N HA -0.187 4.553 4.740 0.000 0.000 0.256 168 N C 1.102 176.580 175.510 -0.052 0.000 0.993 168 N CA 1.252 54.280 53.050 -0.036 0.000 0.759 168 N CB -1.666 36.805 38.487 -0.027 0.000 0.906 168 N HN 0.940 nan 8.380 nan 0.000 0.541 169 T N -3.240 111.275 114.554 -0.066 0.000 2.614 169 T HA -0.198 4.152 4.350 0.000 0.000 0.263 169 T C 1.847 176.502 174.700 -0.076 0.000 1.055 169 T CA 1.617 63.664 62.100 -0.088 0.000 1.162 169 T CB -0.512 68.293 68.868 -0.104 0.000 0.863 169 T HN 0.323 nan 8.240 nan 0.000 0.414 170 S N 1.690 117.356 115.700 -0.057 0.000 2.381 170 S HA -0.208 4.262 4.470 0.000 0.000 0.230 170 S C 2.391 176.970 174.600 -0.035 0.000 1.052 170 S CA 1.849 60.025 58.200 -0.041 0.000 1.068 170 S CB -1.107 62.078 63.200 -0.025 0.000 0.918 170 S HN 0.710 nan 8.310 nan 0.000 0.448 171 A N 1.640 124.441 122.820 -0.032 0.000 1.849 171 A HA 0.002 4.322 4.320 0.000 0.000 0.217 171 A C 2.550 180.115 177.584 -0.030 0.000 1.202 171 A CA 2.532 54.554 52.037 -0.025 0.000 0.629 171 A CB -1.692 17.294 19.000 -0.022 0.000 0.834 171 A HN 0.898 nan 8.150 nan 0.000 0.447 172 A N -1.709 121.085 122.820 -0.044 0.000 1.883 172 A HA -0.226 4.094 4.320 0.000 0.000 0.217 172 A C 2.164 179.712 177.584 -0.060 0.000 1.186 172 A CA 2.316 54.322 52.037 -0.052 0.000 0.624 172 A CB -0.605 18.354 19.000 -0.069 0.000 0.822 172 A HN 0.550 nan 8.150 nan 0.000 0.444 173 Q N -0.528 119.225 119.800 -0.079 0.000 2.084 173 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 173 Q C 2.108 178.086 176.000 -0.038 0.000 0.978 173 Q CA 2.392 58.143 55.803 -0.086 0.000 0.844 173 Q CB -0.870 27.804 28.738 -0.107 0.000 0.898 173 Q HN 0.619 nan 8.270 nan 0.000 0.426 174 T N 0.699 115.239 114.554 -0.024 0.000 2.746 174 T HA -0.105 4.245 4.350 0.000 0.000 0.267 174 T C 1.638 176.340 174.700 0.004 0.000 1.039 174 T CA 1.393 63.491 62.100 -0.004 0.000 1.142 174 T CB -0.230 68.636 68.868 -0.004 0.000 0.866 174 T HN 0.253 nan 8.240 nan 0.000 0.444 175 L N 0.322 121.543 121.223 -0.003 0.000 2.093 175 L HA -0.018 4.322 4.340 0.000 0.000 0.208 175 L C 2.463 179.345 176.870 0.019 0.000 1.085 175 L CA 1.031 55.874 54.840 0.006 0.000 0.755 175 L CB -0.772 41.287 42.059 -0.001 0.000 0.904 175 L HN 0.250 nan 8.230 nan 0.000 0.435 176 L N -0.367 120.861 121.223 0.008 0.000 2.005 176 L HA -0.219 4.121 4.340 0.000 0.000 0.207 176 L C 2.734 179.649 176.870 0.075 0.000 1.072 176 L CA 1.341 56.197 54.840 0.025 0.000 0.744 176 L CB -0.559 41.478 42.059 -0.036 0.000 0.895 176 L HN 0.315 nan 8.230 nan 0.000 0.433 177 Q N -0.133 119.699 119.800 0.054 0.000 2.248 177 Q HA -0.276 4.064 4.340 0.000 0.000 0.208 177 Q C 2.225 178.279 176.000 0.089 0.000 0.984 177 Q CA 1.688 57.542 55.803 0.086 0.000 0.875 177 Q CB -0.019 28.756 28.738 0.061 0.000 0.910 177 Q HN 0.461 nan 8.270 nan 0.000 0.433 178 M N -0.393 119.246 119.600 0.065 0.000 2.134 178 M HA -0.122 4.358 4.480 0.000 0.000 0.262 178 M C 0.435 176.769 176.300 0.057 0.000 1.076 178 M CA 1.708 57.039 55.300 0.051 0.000 1.143 178 M CB 0.327 32.946 32.600 0.033 0.000 1.346 178 M HN 0.052 nan 8.290 nan 0.000 0.421 179 D N -0.937 119.505 120.400 0.070 0.000 2.349 179 D HA 0.042 4.682 4.640 0.000 0.000 0.214 179 D C -0.533 175.820 176.300 0.089 0.000 1.063 179 D CA 0.215 54.253 54.000 0.063 0.000 0.847 179 D CB -0.032 40.798 40.800 0.051 0.000 0.933 179 D HN 0.297 nan 8.370 nan 0.000 0.513 180 Y N 2.611 122.916 120.300 0.009 0.000 2.335 180 Y HA 0.203 4.753 4.550 0.000 0.000 0.331 180 Y C 0.059 175.967 175.900 0.013 0.000 1.094 180 Y CA -0.500 57.607 58.100 0.012 0.000 1.253 180 Y CB 0.408 38.879 38.460 0.018 0.000 1.203 180 Y HN -0.229 nan 8.280 nan 0.000 0.508 181 K N 4.048 123.973 120.400 -0.791 0.000 2.507 181 K HA 0.297 4.617 4.320 0.000 0.000 0.251 181 K C -0.290 175.868 176.600 -0.737 0.000 0.943 181 K CA -0.869 55.083 56.287 -0.560 0.000 0.794 181 K CB 1.920 34.266 32.500 -0.256 0.000 1.188 181 K HN 0.458 nan 8.250 nan 0.000 0.428 182 D N 2.051 122.194 120.400 -0.429 0.000 2.263 182 D HA -0.251 4.389 4.640 0.000 0.000 0.193 182 D C 0.912 177.122 176.300 -0.149 0.000 1.013 182 D CA 2.104 55.979 54.000 -0.208 0.000 0.892 182 D CB 0.071 40.838 40.800 -0.055 0.000 0.909 182 D HN 0.851 nan 8.370 nan 0.000 0.449 183 D N -0.510 119.802 120.400 -0.147 0.000 2.336 183 D HA -0.045 4.595 4.640 0.000 0.000 0.228 183 D C 0.915 177.164 176.300 -0.085 0.000 1.120 183 D CA -0.178 53.774 54.000 -0.081 0.000 0.839 183 D CB -0.158 40.609 40.800 -0.054 0.000 0.932 183 D HN 0.186 nan 8.370 nan 0.000 0.509 184 M N 0.279 119.795 119.600 -0.140 0.000 2.162 184 M HA -0.007 4.473 4.480 0.000 0.000 0.273 184 M C 0.670 176.953 176.300 -0.029 0.000 1.189 184 M CA 0.699 55.944 55.300 -0.091 0.000 1.132 184 M CB 0.413 32.953 32.600 -0.099 0.000 1.358 184 M HN -0.161 nan 8.290 nan 0.000 0.430 185 K N 0.133 120.527 120.400 -0.011 0.000 2.469 185 K HA 0.299 4.619 4.320 0.000 0.000 0.254 185 K C 0.157 176.764 176.600 0.013 0.000 0.939 185 K CA -0.454 55.833 56.287 0.000 0.000 0.812 185 K CB 1.843 34.345 32.500 0.004 0.000 1.301 185 K HN 0.507 nan 8.250 nan 0.000 0.433 186 V N 2.460 122.379 119.914 0.009 0.000 2.222 186 V HA -0.347 3.773 4.120 0.000 0.000 0.252 186 V C 1.322 177.446 176.094 0.050 0.000 1.060 186 V CA 2.640 64.956 62.300 0.026 0.000 1.027 186 V CB -0.447 31.393 31.823 0.029 0.000 0.644 186 V HN 0.793 nan 8.190 nan 0.000 0.448 187 D N -0.253 120.175 120.400 0.047 0.000 2.203 187 D HA -0.181 4.459 4.640 0.000 0.000 0.199 187 D C 1.801 178.123 176.300 0.036 0.000 0.997 187 D CA 1.600 55.627 54.000 0.044 0.000 0.863 187 D CB -0.342 40.478 40.800 0.034 0.000 0.928 187 D HN 0.553 nan 8.370 nan 0.000 0.458 188 D N -0.264 120.155 120.400 0.032 0.000 2.120 188 D HA 0.009 4.649 4.640 0.000 0.000 0.202 188 D C 2.082 178.412 176.300 0.050 0.000 0.972 188 D CA 1.240 55.258 54.000 0.030 0.000 0.837 188 D CB -0.596 40.213 40.800 0.015 0.000 0.989 188 D HN 0.167 nan 8.370 nan 0.000 0.469 189 A N 1.033 123.891 122.820 0.064 0.000 1.940 189 A HA -0.172 4.148 4.320 0.000 0.000 0.219 189 A C 2.347 179.989 177.584 0.096 0.000 1.176 189 A CA 0.979 53.067 52.037 0.085 0.000 0.631 189 A CB -0.828 18.219 19.000 0.078 0.000 0.814 189 A HN 0.182 nan 8.150 nan 0.000 0.446 190 I N -0.728 119.911 120.570 0.114 0.000 2.099 190 I HA -0.319 3.851 4.170 0.000 0.000 0.239 190 I C 2.630 178.828 176.117 0.134 0.000 1.066 190 I CA 2.035 63.452 61.300 0.195 0.000 1.324 190 I CB -0.465 37.590 38.000 0.092 0.000 1.037 190 I HN 0.582 nan 8.210 nan 0.000 0.401 191 E N 1.324 121.556 120.200 0.054 0.000 2.048 191 E HA -0.303 4.047 4.350 0.000 0.000 0.202 191 E C 2.397 179.024 176.600 0.046 0.000 1.021 191 E CA 1.848 58.264 56.400 0.027 0.000 0.825 191 E CB -0.232 29.477 29.700 0.016 0.000 0.756 191 E HN 0.458 nan 8.360 nan 0.000 0.454 192 L N 0.279 121.536 121.223 0.057 0.000 2.012 192 L HA -0.236 4.104 4.340 0.000 0.000 0.210 192 L C 2.591 179.495 176.870 0.057 0.000 1.073 192 L CA 1.671 56.545 54.840 0.056 0.000 0.748 192 L CB -0.536 41.569 42.059 0.075 0.000 0.891 192 L HN 0.312 nan 8.230 nan 0.000 0.431 193 A N 0.125 122.990 122.820 0.075 0.000 1.873 193 A HA -0.270 4.050 4.320 0.000 0.000 0.218 193 A C 2.169 179.809 177.584 0.094 0.000 1.193 193 A CA 2.102 54.176 52.037 0.062 0.000 0.629 193 A CB -0.974 18.059 19.000 0.056 0.000 0.826 193 A HN 0.513 nan 8.150 nan 0.000 0.447 194 L N -0.923 120.389 121.223 0.149 0.000 2.012 194 L HA -0.238 4.102 4.340 0.000 0.000 0.210 194 L C 2.705 179.602 176.870 0.045 0.000 1.073 194 L CA 1.638 56.539 54.840 0.102 0.000 0.748 194 L CB -0.567 41.508 42.059 0.026 0.000 0.891 194 L HN 0.314 nan 8.230 nan 0.000 0.431 195 K N -0.104 120.316 120.400 0.033 0.000 2.015 195 K HA -0.196 4.124 4.320 0.000 0.000 0.216 195 K C 2.037 178.646 176.600 0.015 0.000 1.052 195 K CA 2.271 58.570 56.287 0.019 0.000 0.937 195 K CB -1.132 31.379 32.500 0.020 0.000 0.719 195 K HN 0.351 nan 8.250 nan 0.000 0.446 196 T N 2.828 117.391 114.554 0.015 0.000 2.635 196 T HA -0.141 4.209 4.350 0.000 0.000 0.267 196 T C 2.146 176.844 174.700 -0.003 0.000 1.040 196 T CA 1.362 63.463 62.100 0.001 0.000 1.156 196 T CB -0.394 68.469 68.868 -0.009 0.000 0.863 196 T HN 0.114 nan 8.240 nan 0.000 0.430 197 L N 0.789 122.014 121.223 0.003 0.000 2.013 197 L HA -0.184 4.156 4.340 0.000 0.000 0.212 197 L C 2.945 179.817 176.870 0.002 0.000 1.073 197 L CA 1.436 56.277 54.840 0.001 0.000 0.753 197 L CB -0.735 41.336 42.059 0.019 0.000 0.890 197 L HN 0.298 nan 8.230 nan 0.000 0.432 198 S N -0.349 115.357 115.700 0.009 0.000 2.374 198 S HA -0.217 4.253 4.470 0.000 0.000 0.227 198 S C 1.825 176.426 174.600 0.001 0.000 1.037 198 S CA 1.532 59.736 58.200 0.005 0.000 1.024 198 S CB -0.064 63.140 63.200 0.007 0.000 0.861 198 S HN 0.345 nan 8.310 nan 0.000 0.456 199 K N 0.765 121.165 120.400 -0.000 0.000 2.444 199 K HA 0.067 4.387 4.320 0.000 0.000 0.193 199 K C 0.717 177.313 176.600 -0.006 0.000 1.024 199 K CA 0.600 56.885 56.287 -0.002 0.000 1.077 199 K CB 0.362 32.861 32.500 -0.001 0.000 0.833 199 K HN 0.570 nan 8.250 nan 0.000 0.517 203 D N 0.605 121.000 120.400 -0.008 0.000 2.559 203 D HA 0.537 5.177 4.640 0.000 0.000 0.234 203 D C 0.421 176.716 176.300 -0.008 0.000 1.226 203 D CA -0.081 53.915 54.000 -0.006 0.000 0.830 203 D CB 0.269 41.066 40.800 -0.004 0.000 1.028 203 D HN 0.770 nan 8.370 nan 0.000 0.492 204 A N 0.276 123.096 122.820 0.001 0.000 2.322 204 A HA 0.408 4.728 4.320 0.000 0.000 0.269 204 A C -0.160 177.428 177.584 0.007 0.000 1.094 204 A CA -0.494 51.546 52.037 0.005 0.000 0.807 204 A CB 0.442 19.448 19.000 0.009 0.000 1.047 204 A HN 0.219 nan 8.150 nan 0.000 0.487 205 L N 2.150 123.379 121.223 0.010 0.000 2.513 205 L HA 0.306 4.646 4.340 0.000 0.000 0.272 205 L C 0.772 177.661 176.870 0.032 0.000 1.187 205 L CA 1.347 56.195 54.840 0.014 0.000 0.895 205 L CB 0.170 42.237 42.059 0.014 0.000 1.147 205 L HN 0.856 nan 8.230 nan 0.000 0.483 206 T N 0.548 115.121 114.554 0.031 0.000 2.900 206 T HA 0.310 4.661 4.350 0.000 0.000 0.295 206 T C 0.919 175.660 174.700 0.068 0.000 1.044 206 T CA -0.377 61.778 62.100 0.092 0.000 0.995 206 T CB 0.868 69.770 68.868 0.057 0.000 1.072 206 T HN 0.464 nan 8.240 nan 0.000 0.473 207 Y N 1.851 122.142 120.300 -0.015 0.000 2.102 207 Y HA -0.235 4.315 4.550 0.000 0.000 0.280 207 Y C 1.826 177.727 175.900 0.002 0.000 1.178 207 Y CA 1.884 59.977 58.100 -0.011 0.000 1.146 207 Y CB -1.485 36.969 38.460 -0.009 0.000 0.968 207 Y HN 0.707 nan 8.280 nan 0.000 0.504 208 D N 0.587 120.348 120.400 -1.064 0.000 2.411 208 D HA -0.183 4.457 4.640 0.000 0.000 0.226 208 D C 1.202 177.323 176.300 -0.298 0.000 0.988 208 D CA 0.934 54.502 54.000 -0.721 0.000 0.938 208 D CB -0.437 39.882 40.800 -0.803 0.000 0.883 208 D HN 0.591 nan 8.370 nan 0.000 0.525 209 R N -0.684 119.701 120.500 -0.191 0.000 2.508 209 R HA 0.379 4.719 4.340 0.000 0.000 0.300 209 R C 0.171 176.444 176.300 -0.044 0.000 0.970 209 R CA -0.264 55.778 56.100 -0.097 0.000 1.102 209 R CB 1.047 31.303 30.300 -0.073 0.000 1.246 209 R HN 0.122 nan 8.270 nan 0.000 0.539 210 L N 0.309 121.518 121.223 -0.022 0.000 2.322 210 L HA 0.473 4.813 4.340 0.000 0.000 0.269 210 L C -0.508 176.394 176.870 0.052 0.000 1.012 210 L CA -0.704 54.158 54.840 0.036 0.000 0.815 210 L CB 2.212 44.319 42.059 0.081 0.000 1.295 210 L HN -0.047 nan 8.230 nan 0.000 0.438 211 E N 1.033 121.278 120.200 0.074 0.000 2.275 211 E HA 0.497 4.847 4.350 0.000 0.000 0.270 211 E C -1.915 174.752 176.600 0.111 0.000 0.882 211 E CA -0.444 55.995 56.400 0.064 0.000 0.758 211 E CB 2.592 32.282 29.700 -0.018 0.000 1.195 211 E HN 0.278 nan 8.360 nan 0.000 0.419 212 F N 1.796 121.714 119.950 -0.052 0.000 2.591 212 F HA 0.765 5.292 4.527 0.000 0.000 0.309 212 F C -1.294 174.492 175.800 -0.023 0.000 1.098 212 F CA -0.289 57.624 58.000 -0.145 0.000 0.937 212 F CB 1.993 40.780 39.000 -0.356 0.000 1.250 212 F HN 0.528 nan 8.300 nan 0.000 0.447 213 A N 1.893 124.665 122.820 -0.079 0.000 2.589 213 A HA 0.741 5.061 4.320 0.000 0.000 0.296 213 A C -1.183 176.459 177.584 0.097 0.000 1.062 213 A CA -0.329 51.822 52.037 0.190 0.000 0.686 213 A CB 1.499 20.553 19.000 0.090 0.000 1.282 213 A HN 0.838 nan 8.150 nan 0.000 0.404 214 T N -0.962 113.743 114.554 0.252 0.000 2.906 214 T HA 0.814 5.164 4.350 0.000 0.000 0.295 214 T C -0.683 174.062 174.700 0.075 0.000 1.075 214 T CA -0.563 61.631 62.100 0.157 0.000 1.005 214 T CB 1.296 70.323 68.868 0.266 0.000 1.136 214 T HN 0.611 nan 8.240 nan 0.000 0.498 215 I N 0.959 121.577 120.570 0.080 0.000 2.447 215 I HA 0.659 4.829 4.170 0.000 0.000 0.287 215 I C 0.077 176.294 176.117 0.167 0.000 1.023 215 I CA -0.793 60.578 61.300 0.119 0.000 1.083 215 I CB 2.066 40.188 38.000 0.205 0.000 1.245 215 I HN 1.045 nan 8.210 nan 0.000 0.434 216 G N 3.832 112.686 108.800 0.089 0.000 2.741 216 G HA2 0.518 4.479 3.960 0.000 0.000 0.293 216 G HA3 0.518 4.479 3.960 0.000 0.000 0.293 216 G C -0.192 174.737 174.900 0.049 0.000 1.457 216 G CA -0.569 44.577 45.100 0.075 0.000 1.098 216 G HN 0.756 nan 8.290 nan 0.000 0.536 217 A N 2.228 125.077 122.820 0.048 0.000 3.078 217 A HA 0.438 4.758 4.320 0.000 0.000 0.258 217 A C 0.690 178.290 177.584 0.026 0.000 1.971 217 A CA 0.294 52.354 52.037 0.038 0.000 1.524 217 A CB -0.792 18.231 19.000 0.039 0.000 0.871 217 A HN 0.703 nan 8.150 nan 0.000 0.609 221 Q N 6.397 126.246 119.800 0.082 0.000 2.274 221 Q HA 0.333 4.673 4.340 0.000 0.000 0.256 221 Q C -1.048 174.725 176.000 -0.379 0.000 0.927 221 Q CA -0.666 55.083 55.803 -0.090 0.000 0.939 221 Q CB 2.034 30.805 28.738 0.056 0.000 1.201 221 Q HN 0.392 nan 8.270 nan 0.000 0.426 222 K N 4.302 124.449 120.400 -0.422 0.000 2.502 222 K HA 0.382 4.702 4.320 0.000 0.000 0.254 222 K C -1.215 175.331 176.600 -0.091 0.000 0.947 222 K CA -0.504 55.524 56.287 -0.431 0.000 0.834 222 K CB 0.927 33.023 32.500 -0.674 0.000 1.112 222 K HN 0.643 nan 8.250 nan 0.000 0.427 223 I N 5.347 125.906 120.570 -0.019 0.000 2.315 223 I HA 0.192 4.362 4.170 0.000 0.000 0.291 223 I C -0.063 176.125 176.117 0.118 0.000 1.006 223 I CA -0.757 60.609 61.300 0.111 0.000 1.265 223 I CB 0.515 38.558 38.000 0.072 0.000 1.387 223 I HN 0.488 nan 8.210 nan 0.000 0.475 224 F N 6.239 126.225 119.950 0.059 0.000 2.538 224 F HA 0.095 4.622 4.527 0.000 0.000 0.371 224 F C 0.990 176.823 175.800 0.055 0.000 1.087 224 F CA -0.037 58.003 58.000 0.068 0.000 1.250 224 F CB 0.394 39.463 39.000 0.115 0.000 1.110 224 F HN 0.339 nan 8.300 nan 0.000 0.570 225 K N 5.451 125.933 120.400 0.137 0.000 2.185 225 K HA 0.150 4.470 4.320 0.000 0.000 0.271 225 K C -1.783 174.903 176.600 0.144 0.000 1.013 225 K CA -1.486 54.864 56.287 0.105 0.000 0.943 225 K CB 0.695 33.224 32.500 0.047 0.000 0.998 225 K HN 0.242 nan 8.250 nan 0.000 0.468 226 P HA -0.324 nan 4.420 nan 0.000 0.219 226 P C 1.361 178.767 177.300 0.177 0.000 1.161 226 P CA 1.579 64.793 63.100 0.191 0.000 0.909 226 P CB 0.233 32.046 31.700 0.189 0.000 0.793 227 Q N 0.202 120.059 119.800 0.095 0.000 2.030 227 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 227 Q C 2.013 178.028 176.000 0.025 0.000 0.986 227 Q CA 2.052 57.864 55.803 0.014 0.000 0.843 227 Q CB -0.906 27.831 28.738 -0.001 0.000 0.904 227 Q HN 0.326 nan 8.270 nan 0.000 0.420 228 E N -0.169 120.073 120.200 0.070 0.000 2.171 228 E HA -0.204 4.146 4.350 0.000 0.000 0.197 228 E C 2.060 178.751 176.600 0.152 0.000 0.997 228 E CA 1.342 57.812 56.400 0.116 0.000 0.810 228 E CB -0.289 29.490 29.700 0.132 0.000 0.738 228 E HN 0.489 nan 8.360 nan 0.000 0.467 229 I N 1.153 121.809 120.570 0.143 0.000 2.163 229 I HA -0.269 3.901 4.170 0.000 0.000 0.240 229 I C 2.679 178.787 176.117 -0.014 0.000 1.081 229 I CA 1.108 62.423 61.300 0.024 0.000 1.353 229 I CB -0.312 37.740 38.000 0.086 0.000 1.054 229 I HN 0.028 nan 8.210 nan 0.000 0.407 230 K N 0.971 121.380 120.400 0.014 0.000 2.074 230 K HA -0.251 4.069 4.320 0.000 0.000 0.209 230 K C 1.661 178.209 176.600 -0.085 0.000 1.048 230 K CA 2.094 58.329 56.287 -0.088 0.000 0.926 230 K CB -0.073 32.236 32.500 -0.318 0.000 0.713 230 K HN 0.321 nan 8.250 nan 0.000 0.444 231 D N 0.683 121.047 120.400 -0.059 0.000 2.077 231 D HA -0.166 4.474 4.640 0.000 0.000 0.196 231 D C 1.956 178.226 176.300 -0.051 0.000 0.986 231 D CA 1.005 54.977 54.000 -0.046 0.000 0.829 231 D CB -0.342 40.447 40.800 -0.017 0.000 0.983 231 D HN 0.163 nan 8.370 nan 0.000 0.453 232 I N 0.701 121.236 120.570 -0.059 0.000 2.399 232 I HA -0.219 3.951 4.170 0.000 0.000 0.254 232 I C 2.162 178.189 176.117 -0.150 0.000 1.146 232 I CA 0.567 61.794 61.300 -0.122 0.000 1.412 232 I CB -0.125 37.721 38.000 -0.255 0.000 1.076 232 I HN -0.045 nan 8.210 nan 0.000 0.432 233 L N -0.850 120.296 121.223 -0.128 0.000 2.072 233 L HA -0.108 4.232 4.340 0.000 0.000 0.205 233 L C 2.439 179.272 176.870 -0.062 0.000 1.079 233 L CA 1.413 56.196 54.840 -0.095 0.000 0.752 233 L CB -0.599 41.426 42.059 -0.056 0.000 0.906 233 L HN 0.051 nan 8.230 nan 0.000 0.436 234 V N -0.529 119.352 119.914 -0.056 0.000 2.295 234 V HA -0.254 3.866 4.120 0.000 0.000 0.246 234 V C 2.594 178.665 176.094 -0.037 0.000 1.049 234 V CA 1.390 63.664 62.300 -0.043 0.000 1.024 234 V CB -0.789 31.008 31.823 -0.044 0.000 0.648 234 V HN 0.357 nan 8.190 nan 0.000 0.447 235 K N 1.186 121.562 120.400 -0.040 0.000 2.032 235 K HA -0.165 4.155 4.320 0.000 0.000 0.209 235 K C 2.197 178.779 176.600 -0.031 0.000 1.048 235 K CA 2.111 58.379 56.287 -0.031 0.000 0.927 235 K CB -1.514 30.969 32.500 -0.028 0.000 0.712 235 K HN 0.714 nan 8.250 nan 0.000 0.441 236 T N -2.111 112.417 114.554 -0.043 0.000 3.051 236 T HA 0.113 4.463 4.350 0.000 0.000 0.269 236 T C 1.367 176.051 174.700 -0.026 0.000 1.127 236 T CA 0.929 63.008 62.100 -0.036 0.000 1.107 236 T CB -0.213 68.625 68.868 -0.050 0.000 0.898 236 T HN 0.410 nan 8.240 nan 0.000 0.517 237 G N 1.095 109.880 108.800 -0.027 0.000 2.141 237 G HA2 -0.214 3.746 3.960 0.000 0.000 0.231 237 G HA3 -0.214 3.746 3.960 0.000 0.000 0.231 237 G C 0.636 175.527 174.900 -0.016 0.000 0.984 237 G CA 0.125 45.214 45.100 -0.019 0.000 0.660 237 G HN 0.575 nan 8.290 nan 0.000 0.525 238 I N 1.027 121.586 120.570 -0.019 0.000 2.928 238 I HA 0.018 4.188 4.170 0.000 0.000 0.266 238 I C 1.624 177.738 176.117 -0.006 0.000 1.234 238 I CA 1.095 62.389 61.300 -0.010 0.000 1.483 238 I CB -0.643 37.352 38.000 -0.010 0.000 1.097 238 I HN 0.378 nan 8.210 nan 0.000 0.455 239 T N 0.000 114.547 114.554 -0.012 0.000 3.816 239 T HA 0.000 4.350 4.350 0.000 0.000 0.228 239 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 239 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658