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 2psy_1_A DATA FIRST_RESID 16 DATA SEQUENCE IINGSDcDMH TQPWQAALLL RPNQLYcGAV LVHPQWLLTA AHcRKKVFRV DATA SEQUENCE RLXGHYSLPV YESGQQMFQG VKSIPHPGYS HPGHSNDLML IKLNRRIRPT DATA SEQUENCE KDVRPINVSS XXHcPSAGTK cLVSGWGTTK SPQVHFPKVL QcLNISVLSQ DATA SEQUENCE KRcEDAYPQX IDDTMFcAGD AGRDScQGDS GGPVVcNGSX XXXLQGLVSW DATA SEQUENCE GDYPcRPNRP GVYTNLcKFT KWIQETIQAN S 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.144 176.117 0.045 0.000 1.063 16 I CA 0.000 61.336 61.300 0.059 0.000 1.566 16 I CB 0.000 38.018 38.000 0.031 0.000 1.214 17 I N 5.847 126.439 120.570 0.037 0.000 2.342 17 I HA 0.338 4.484 4.170 -0.040 0.000 0.291 17 I C 1.042 177.164 176.117 0.009 0.000 1.010 17 I CA 0.274 61.583 61.300 0.015 0.000 1.308 17 I CB 0.048 38.053 38.000 0.009 0.000 1.400 17 I HN 0.657 nan 8.210 nan 0.000 0.488 18 N N 2.953 121.650 118.700 -0.005 0.000 2.754 18 N HA -0.147 4.569 4.740 -0.040 0.000 0.248 18 N C 0.148 175.659 175.510 0.001 0.000 1.093 18 N CA 0.980 54.026 53.050 -0.007 0.000 0.699 18 N CB -0.769 37.714 38.487 -0.007 0.000 1.016 18 N HN 0.913 nan 8.380 nan 0.000 0.552 19 G N -1.540 107.262 108.800 0.005 0.000 2.606 19 G HA2 0.747 4.683 3.960 -0.040 0.000 0.262 19 G HA3 0.747 4.683 3.960 -0.040 0.000 0.262 19 G C -0.414 174.489 174.900 0.005 0.000 1.394 19 G CA 0.255 45.358 45.100 0.005 0.000 1.044 19 G HN 0.620 nan 8.290 nan 0.000 0.553 20 S N -1.044 114.659 115.700 0.005 0.000 2.588 20 S HA 0.479 4.925 4.470 -0.040 0.000 0.275 20 S C -1.596 173.012 174.600 0.014 0.000 1.130 20 S CA -0.911 57.296 58.200 0.011 0.000 0.855 20 S CB 2.033 65.242 63.200 0.014 0.000 1.116 20 S HN 0.389 nan 8.310 nan 0.000 0.472 21 D N 1.271 121.689 120.400 0.030 0.000 2.493 21 D HA 0.193 4.809 4.640 -0.040 0.000 0.240 21 D C 0.263 176.617 176.300 0.089 0.000 1.142 21 D CA -0.058 53.973 54.000 0.052 0.000 0.872 21 D CB 0.037 40.897 40.800 0.100 0.000 1.173 21 D HN 0.601 nan 8.370 nan 0.000 0.467 22 c N 2.487 121.154 118.600 0.112 0.000 2.700 22 c HA 0.039 4.585 4.570 -0.040 0.000 0.397 22 c C 0.841 174.997 174.090 0.111 0.000 1.301 22 c CA -0.583 55.807 56.329 0.102 0.000 2.219 22 c CB 0.078 42.637 42.510 0.082 0.000 2.699 22 c HN 0.521 nan 8.230 nan 0.000 0.669 23 D N 1.110 121.505 120.400 -0.008 0.000 2.362 23 D HA 0.223 4.839 4.640 -0.040 0.000 0.242 23 D C 0.132 176.276 176.300 -0.259 0.000 1.132 23 D CA 0.247 54.186 54.000 -0.103 0.000 0.907 23 D CB 0.453 41.208 40.800 -0.077 0.000 1.195 23 D HN 0.406 nan 8.370 nan 0.000 0.429 24 M N 0.505 119.810 119.600 -0.491 0.000 2.242 24 M HA 0.097 4.553 4.480 -0.040 0.000 0.344 24 M C 0.528 176.430 176.300 -0.662 0.000 1.140 24 M CA 0.272 55.069 55.300 -0.839 0.000 1.160 24 M CB 0.234 32.158 32.600 -1.126 0.000 1.491 24 M HN 0.593 nan 8.290 nan 0.000 0.459 25 H N -2.199 116.726 119.070 -0.242 0.000 3.641 25 H HA -0.167 4.366 4.556 -0.039 0.000 0.193 25 H C 0.933 176.131 175.328 -0.216 0.000 1.013 25 H CA 1.035 56.965 56.048 -0.196 0.000 1.212 25 H CB -1.880 27.794 29.762 -0.146 0.000 1.089 25 H HN 0.899 nan 8.280 nan 0.000 0.339 26 T N -2.449 112.013 114.554 -0.153 0.000 3.081 26 T HA 0.121 4.447 4.350 -0.040 0.000 0.250 26 T C 0.895 175.365 174.700 -0.383 0.000 1.100 26 T CA 0.547 62.548 62.100 -0.165 0.000 1.038 26 T CB 0.417 69.244 68.868 -0.070 0.000 0.962 26 T HN 0.215 nan 8.240 nan 0.000 0.516 27 Q N 1.456 120.939 119.800 -0.528 0.000 2.928 27 Q HA 0.313 4.629 4.340 -0.040 0.000 0.353 27 Q C -2.144 173.278 176.000 -0.964 0.000 0.870 27 Q CA -1.778 53.460 55.803 -0.940 0.000 0.963 27 Q CB 1.833 30.309 28.738 -0.437 0.000 1.419 27 Q HN 0.240 nan 8.270 nan 0.000 0.396 28 P HA -0.097 nan 4.420 nan 0.000 0.237 28 P C 0.044 177.187 177.300 -0.261 0.000 1.178 28 P CA 0.631 63.449 63.100 -0.470 0.000 0.766 28 P CB 0.044 31.573 31.700 -0.284 0.000 0.876 29 W N -0.645 120.693 121.300 0.063 0.000 3.211 29 W HA 0.410 5.045 4.660 -0.041 0.000 0.292 29 W C 0.672 177.232 176.519 0.069 0.000 1.268 29 W CA -0.572 56.809 57.345 0.059 0.000 1.702 29 W CB -1.375 28.113 29.460 0.047 0.000 1.092 29 W HN -0.162 nan 8.180 nan 0.000 0.643 30 Q N 2.616 122.419 119.800 0.005 0.000 2.337 30 Q HA 0.455 4.771 4.340 -0.040 0.000 0.270 30 Q C -0.355 175.764 176.000 0.199 0.000 1.002 30 Q CA 0.485 56.355 55.803 0.110 0.000 0.888 30 Q CB 0.996 29.695 28.738 -0.066 0.000 1.222 30 Q HN 0.257 nan 8.270 nan 0.000 0.400 31 A N 2.625 125.593 122.820 0.247 0.000 2.479 31 A HA 0.953 5.249 4.320 -0.040 0.000 0.296 31 A C -1.494 176.290 177.584 0.334 0.000 1.121 31 A CA -0.273 51.917 52.037 0.256 0.000 0.743 31 A CB 1.735 20.827 19.000 0.154 0.000 1.323 31 A HN 0.912 nan 8.150 nan 0.000 0.415 32 A N 0.284 123.210 122.820 0.178 0.000 2.414 32 A HA 0.694 4.990 4.320 -0.040 0.000 0.306 32 A C -1.647 175.874 177.584 -0.106 0.000 1.054 32 A CA -0.395 51.651 52.037 0.015 0.000 0.724 32 A CB 0.934 19.725 19.000 -0.348 0.000 1.267 32 A HN 0.723 nan 8.150 nan 0.000 0.418 33 L N 2.256 123.320 121.223 -0.265 0.000 2.296 33 L HA 0.636 4.952 4.340 -0.040 0.000 0.286 33 L C -0.398 176.261 176.870 -0.351 0.000 1.023 33 L CA 0.052 54.673 54.840 -0.366 0.000 0.812 33 L CB 0.892 42.462 42.059 -0.815 0.000 1.223 33 L HN 0.630 nan 8.230 nan 0.000 0.421 34 L N 4.763 126.022 121.223 0.059 0.000 2.370 34 L HA 0.624 4.940 4.340 -0.040 0.000 0.266 34 L C -0.211 176.863 176.870 0.340 0.000 1.002 34 L CA -0.770 54.169 54.840 0.166 0.000 0.818 34 L CB 2.059 44.122 42.059 0.007 0.000 1.325 34 L HN 0.489 nan 8.230 nan 0.000 0.418 35 L N 0.189 121.568 121.223 0.261 0.000 2.678 35 L HA 0.632 4.948 4.340 -0.040 0.000 0.250 35 L C -0.634 176.268 176.870 0.054 0.000 1.455 35 L CA -0.813 54.119 54.840 0.153 0.000 0.823 35 L CB 0.826 42.916 42.059 0.053 0.000 1.107 35 L HN 0.625 nan 8.230 nan 0.000 0.514 36 R N 0.655 121.175 120.500 0.033 0.000 1.455 36 R HA -0.177 4.139 4.340 -0.040 0.000 0.377 36 R C -1.856 174.439 176.300 -0.009 0.000 1.322 36 R CA 0.562 56.662 56.100 0.001 0.000 1.342 36 R CB -0.698 29.599 30.300 -0.005 0.000 3.714 36 R HN 0.438 nan 8.270 nan 0.000 0.468 37 P HA 0.015 nan 4.420 nan 0.000 0.212 37 P C -0.426 176.851 177.300 -0.039 0.000 1.179 37 P CA 1.106 64.189 63.100 -0.028 0.000 0.898 37 P CB 0.276 31.957 31.700 -0.031 0.000 0.775 38 N N -1.798 116.868 118.700 -0.056 0.000 2.651 38 N HA 0.154 4.870 4.740 -0.040 0.000 0.277 38 N C -0.998 174.446 175.510 -0.110 0.000 1.787 38 N CA -0.202 52.793 53.050 -0.091 0.000 0.818 38 N CB 0.301 38.714 38.487 -0.123 0.000 1.316 38 N HN -0.068 nan 8.380 nan 0.000 0.503 39 Q N 1.231 120.995 119.800 -0.061 0.000 2.377 39 Q HA 0.342 4.658 4.340 -0.040 0.000 0.249 39 Q C -0.848 175.139 176.000 -0.022 0.000 1.005 39 Q CA -0.297 55.468 55.803 -0.064 0.000 0.912 39 Q CB 0.699 29.425 28.738 -0.019 0.000 1.223 39 Q HN 0.447 nan 8.270 nan 0.000 0.459 40 L N 5.190 126.334 121.223 -0.132 0.000 2.369 40 L HA 0.138 4.454 4.340 -0.040 0.000 0.279 40 L C -0.280 176.567 176.870 -0.039 0.000 1.108 40 L CA 0.020 54.771 54.840 -0.150 0.000 0.852 40 L CB 0.249 42.141 42.059 -0.278 0.000 1.169 40 L HN 0.879 nan 8.230 nan 0.000 0.452 41 Y N 2.288 122.556 120.300 -0.053 0.000 2.442 41 Y HA 0.481 5.006 4.550 -0.042 0.000 0.250 41 Y C 0.330 176.237 175.900 0.012 0.000 1.113 41 Y CA -1.000 57.090 58.100 -0.017 0.000 1.273 41 Y CB -0.047 38.401 38.460 -0.021 0.000 1.138 41 Y HN 0.408 nan 8.280 nan 0.000 0.522 42 c N 0.006 118.356 118.600 -0.417 0.000 3.312 42 c HA 0.739 5.285 4.570 -0.040 0.000 0.332 42 c C 0.646 174.632 174.090 -0.174 0.000 1.340 42 c CA -0.737 55.454 56.329 -0.230 0.000 1.265 42 c CB 1.313 43.660 42.510 -0.271 0.000 1.563 42 c HN 0.684 nan 8.230 nan 0.000 0.471 43 G N 0.191 108.979 108.800 -0.020 0.000 2.488 43 G HA2 0.889 4.825 3.960 -0.040 0.000 0.318 43 G HA3 0.889 4.825 3.960 -0.040 0.000 0.318 43 G C -0.722 174.184 174.900 0.010 0.000 1.188 43 G CA 0.343 45.491 45.100 0.081 0.000 0.944 43 G HN 1.506 nan 8.290 nan 0.000 0.495 44 A N -1.341 121.519 122.820 0.066 0.000 2.588 44 A HA 0.787 5.083 4.320 -0.040 0.000 0.290 44 A C -1.540 176.113 177.584 0.116 0.000 1.136 44 A CA -0.484 51.584 52.037 0.051 0.000 0.681 44 A CB 1.552 20.563 19.000 0.018 0.000 1.282 44 A HN 1.387 nan 8.150 nan 0.000 0.421 45 V N 0.512 120.499 119.914 0.121 0.000 2.577 45 V HA 0.463 4.559 4.120 -0.040 0.000 0.303 45 V C -0.832 175.363 176.094 0.168 0.000 1.042 45 V CA -0.431 61.974 62.300 0.176 0.000 0.872 45 V CB 1.467 33.380 31.823 0.150 0.000 0.998 45 V HN 0.871 nan 8.190 nan 0.000 0.423 46 L N 6.243 127.592 121.223 0.211 0.000 2.385 46 L HA 0.379 4.695 4.340 -0.040 0.000 0.281 46 L C 0.793 177.771 176.870 0.180 0.000 1.106 46 L CA 0.595 55.541 54.840 0.177 0.000 0.856 46 L CB 1.223 43.383 42.059 0.168 0.000 1.186 46 L HN 0.674 nan 8.230 nan 0.000 0.453 47 V N 1.359 121.376 119.914 0.171 0.000 3.477 47 V HA 0.452 4.548 4.120 -0.040 0.000 0.297 47 V C -0.059 176.159 176.094 0.207 0.000 1.433 47 V CA 0.081 62.467 62.300 0.143 0.000 1.052 47 V CB -0.948 30.939 31.823 0.108 0.000 0.895 47 V HN 0.959 nan 8.190 nan 0.000 0.438 48 H N -1.224 117.915 119.070 0.116 0.000 3.094 48 H HA 0.433 4.965 4.556 -0.040 0.000 0.335 48 H C -2.909 172.493 175.328 0.123 0.000 1.254 48 H CA -0.648 55.474 56.048 0.123 0.000 1.240 48 H CB 2.062 31.925 29.762 0.167 0.000 1.936 48 H HN -0.210 nan 8.280 nan 0.000 0.536 49 P HA -0.188 nan 4.420 nan 0.000 0.219 49 P C 0.404 177.694 177.300 -0.016 0.000 1.145 49 P CA 1.627 64.617 63.100 -0.184 0.000 0.813 49 P CB 0.254 31.789 31.700 -0.275 0.000 0.771 50 Q N -3.473 116.486 119.800 0.264 0.000 2.093 50 Q HA 0.139 4.455 4.340 -0.040 0.000 0.217 50 Q C -1.112 174.849 176.000 -0.065 0.000 0.785 50 Q CA -0.256 55.606 55.803 0.098 0.000 1.038 50 Q CB 0.478 29.275 28.738 0.099 0.000 1.190 50 Q HN 0.091 nan 8.270 nan 0.000 0.468 51 W N 0.584 121.957 121.300 0.122 0.000 2.883 51 W HA 0.548 5.183 4.660 -0.041 0.000 0.335 51 W C -0.913 175.625 176.519 0.031 0.000 1.083 51 W CA -0.457 56.912 57.345 0.041 0.000 1.233 51 W CB 1.278 30.728 29.460 -0.017 0.000 1.412 51 W HN -0.082 nan 8.180 nan 0.000 0.490 52 L N 3.099 124.468 121.223 0.242 0.000 2.313 52 L HA 0.685 5.001 4.340 -0.040 0.000 0.268 52 L C -0.985 175.999 176.870 0.190 0.000 1.010 52 L CA -1.441 53.498 54.840 0.165 0.000 0.814 52 L CB 1.366 43.477 42.059 0.087 0.000 1.304 52 L HN 0.145 nan 8.230 nan 0.000 0.441 53 L N 0.419 121.723 121.223 0.135 0.000 2.386 53 L HA 0.746 5.062 4.340 -0.040 0.000 0.271 53 L C -0.320 176.585 176.870 0.057 0.000 0.993 53 L CA 0.230 55.138 54.840 0.113 0.000 0.819 53 L CB 1.929 44.054 42.059 0.111 0.000 1.294 53 L HN 0.660 nan 8.230 nan 0.000 0.414 54 T N 2.122 116.684 114.554 0.013 0.000 2.731 54 T HA 0.829 5.155 4.350 -0.040 0.000 0.300 54 T C -1.202 173.425 174.700 -0.121 0.000 1.283 54 T CA 0.022 62.088 62.100 -0.057 0.000 1.005 54 T CB 1.302 70.109 68.868 -0.102 0.000 1.420 54 T HN 0.816 nan 8.240 nan 0.000 0.503 55 A N 0.803 123.492 122.820 -0.217 0.000 2.371 55 A HA 0.660 4.956 4.320 -0.040 0.000 0.257 55 A C 1.613 178.942 177.584 -0.425 0.000 1.089 55 A CA 0.376 52.208 52.037 -0.342 0.000 0.794 55 A CB -0.092 18.585 19.000 -0.539 0.000 1.029 55 A HN 1.255 nan 8.150 nan 0.000 0.488 56 A N 1.157 123.676 122.820 -0.501 0.000 1.972 56 A HA -0.153 4.143 4.320 -0.040 0.000 0.219 56 A C 1.672 178.962 177.584 -0.490 0.000 1.169 56 A CA 1.710 53.401 52.037 -0.576 0.000 0.635 56 A CB -0.927 17.469 19.000 -1.008 0.000 0.810 56 A HN 1.060 nan 8.150 nan 0.000 0.446 57 H N -2.648 116.164 119.070 -0.430 0.000 2.556 57 H HA 0.070 4.601 4.556 -0.041 0.000 0.268 57 H C 0.976 176.269 175.328 -0.059 0.000 0.996 57 H CA 0.932 56.897 56.048 -0.138 0.000 1.157 57 H CB -0.630 29.113 29.762 -0.030 0.000 1.355 57 H HN 0.385 nan 8.280 nan 0.000 0.597 58 c N 1.547 119.967 118.600 -0.300 0.000 2.693 58 c HA 0.209 4.755 4.570 -0.040 0.000 0.286 58 c C 1.353 175.421 174.090 -0.037 0.000 1.277 58 c CA -0.565 55.700 56.329 -0.107 0.000 1.705 58 c CB -1.535 40.860 42.510 -0.191 0.000 1.879 58 c HN 0.449 nan 8.230 nan 0.000 0.607 59 R N 2.002 122.454 120.500 -0.080 0.000 2.489 59 R HA 0.265 4.581 4.340 -0.040 0.000 0.287 59 R C -0.429 175.829 176.300 -0.069 0.000 1.053 59 R CA 0.833 56.889 56.100 -0.074 0.000 1.036 59 R CB 0.271 30.555 30.300 -0.026 0.000 0.966 59 R HN 0.122 nan 8.270 nan 0.000 0.432 60 K N 2.279 122.632 120.400 -0.078 0.000 2.527 60 K HA 0.204 4.500 4.320 -0.040 0.000 0.260 60 K C -0.101 176.609 176.600 0.184 0.000 0.937 60 K CA -0.775 55.496 56.287 -0.026 0.000 0.826 60 K CB 1.558 33.957 32.500 -0.167 0.000 1.359 60 K HN 0.256 nan 8.250 nan 0.000 0.434 61 K N 0.297 120.784 120.400 0.145 0.000 1.984 61 K HA 0.089 4.385 4.320 -0.040 0.000 0.209 61 K C 0.043 176.767 176.600 0.207 0.000 1.046 61 K CA 1.215 57.599 56.287 0.161 0.000 0.934 61 K CB 0.164 32.706 32.500 0.070 0.000 0.717 61 K HN 0.405 nan 8.250 nan 0.000 0.438 62 V N 2.266 122.277 119.914 0.161 0.000 2.435 62 V HA 0.403 4.499 4.120 -0.040 0.000 0.290 62 V C -0.359 175.856 176.094 0.203 0.000 1.030 62 V CA -0.721 61.617 62.300 0.064 0.000 0.881 62 V CB 0.664 32.491 31.823 0.007 0.000 0.983 62 V HN 0.298 nan 8.190 nan 0.000 0.445 63 F N 2.389 122.364 119.950 0.041 0.000 2.842 63 F HA 0.760 5.263 4.527 -0.040 0.000 0.319 63 F C -1.165 174.681 175.800 0.077 0.000 1.159 63 F CA -1.355 56.703 58.000 0.098 0.000 0.902 63 F CB 1.374 40.503 39.000 0.216 0.000 1.311 63 F HN 0.286 nan 8.300 nan 0.000 0.453 64 R N 0.932 121.572 120.500 0.232 0.000 2.854 64 R HA 0.829 5.145 4.340 -0.040 0.000 0.271 64 R C -1.813 174.640 176.300 0.255 0.000 0.996 64 R CA -1.380 54.783 56.100 0.104 0.000 0.961 64 R CB 2.745 33.067 30.300 0.036 0.000 1.182 64 R HN 0.567 nan 8.270 nan 0.000 0.479 65 V N 2.117 122.156 119.914 0.208 0.000 2.417 65 V HA 0.432 4.528 4.120 -0.040 0.000 0.291 65 V C -0.119 176.088 176.094 0.189 0.000 1.024 65 V CA -0.735 61.695 62.300 0.218 0.000 0.861 65 V CB 1.641 33.613 31.823 0.247 0.000 0.985 65 V HN 0.586 nan 8.190 nan 0.000 0.436 66 R N 4.639 125.199 120.500 0.099 0.000 2.437 66 R HA 0.780 5.096 4.340 -0.040 0.000 0.310 66 R C -1.416 174.965 176.300 0.135 0.000 0.955 66 R CA -0.443 55.697 56.100 0.066 0.000 0.851 66 R CB 1.174 31.398 30.300 -0.126 0.000 1.161 66 R HN 0.705 nan 8.270 nan 0.000 0.446 70 H N 0.044 119.196 119.070 0.137 0.000 2.924 70 H HA 0.303 4.834 4.556 -0.041 0.000 0.333 70 H C -0.339 175.183 175.328 0.322 0.000 0.979 70 H CA -0.498 55.626 56.048 0.127 0.000 1.326 70 H CB 1.703 31.471 29.762 0.009 0.000 1.600 70 H HN 0.099 nan 8.280 nan 0.000 0.520 71 Y N 3.944 124.267 120.300 0.039 0.000 2.220 71 Y HA -0.064 4.464 4.550 -0.036 0.000 0.291 71 Y C 0.975 177.102 175.900 0.379 0.000 1.129 71 Y CA 1.146 59.353 58.100 0.178 0.000 1.161 71 Y CB 0.234 38.684 38.460 -0.016 0.000 0.997 71 Y HN 0.488 nan 8.280 nan 0.000 0.522 72 S N 0.059 115.870 115.700 0.185 0.000 2.632 72 S HA 0.115 4.561 4.470 -0.040 0.000 0.267 72 S C 0.576 175.231 174.600 0.091 0.000 1.276 72 S CA -0.566 57.711 58.200 0.129 0.000 0.998 72 S CB 1.111 64.355 63.200 0.073 0.000 0.953 72 S HN 0.413 nan 8.310 nan 0.000 0.547 73 L N 1.132 122.312 121.223 -0.072 0.000 2.713 73 L HA 0.226 4.542 4.340 -0.040 0.000 0.245 73 L C -1.451 175.242 176.870 -0.295 0.000 1.169 73 L CA -0.546 54.069 54.840 -0.375 0.000 0.962 73 L CB -0.248 41.715 42.059 -0.160 0.000 1.161 73 L HN 0.649 nan 8.230 nan 0.000 0.427 74 P HA 0.117 nan 4.420 nan 0.000 0.266 74 P C -0.055 177.303 177.300 0.097 0.000 1.561 74 P CA -0.053 63.001 63.100 -0.077 0.000 1.089 74 P CB 0.358 32.010 31.700 -0.081 0.000 1.534 75 V N 1.629 121.635 119.914 0.153 0.000 2.557 75 V HA -0.117 3.979 4.120 -0.040 0.000 0.301 75 V C 0.820 177.053 176.094 0.232 0.000 1.026 75 V CA -0.052 62.345 62.300 0.162 0.000 1.137 75 V CB -0.936 30.951 31.823 0.106 0.000 0.917 75 V HN 0.214 nan 8.190 nan 0.000 0.484 76 Y N 5.120 125.475 120.300 0.092 0.000 2.610 76 Y HA 0.157 4.683 4.550 -0.040 0.000 0.332 76 Y C 0.653 176.566 175.900 0.022 0.000 1.201 76 Y CA 0.495 58.642 58.100 0.078 0.000 1.465 76 Y CB 0.388 38.871 38.460 0.039 0.000 1.283 76 Y HN 0.710 nan 8.280 nan 0.000 0.563 77 E N 2.479 122.232 120.200 -0.746 0.000 2.293 77 E HA 0.173 4.499 4.350 -0.040 0.000 0.270 77 E C 0.233 176.421 176.600 -0.688 0.000 0.879 77 E CA -0.098 55.994 56.400 -0.514 0.000 0.756 77 E CB 1.885 31.312 29.700 -0.455 0.000 1.208 77 E HN 0.737 nan 8.360 nan 0.000 0.428 78 S N 1.193 116.743 115.700 -0.250 0.000 2.368 78 S HA -0.136 4.310 4.470 -0.040 0.000 0.225 78 S C 1.832 176.372 174.600 -0.101 0.000 1.030 78 S CA 1.110 59.257 58.200 -0.087 0.000 0.999 78 S CB -0.409 62.811 63.200 0.033 0.000 0.844 78 S HN 0.690 nan 8.310 nan 0.000 0.459 79 G N 1.281 110.027 108.800 -0.090 0.000 2.598 79 G HA2 -0.044 3.892 3.960 -0.040 0.000 0.215 79 G HA3 -0.044 3.892 3.960 -0.040 0.000 0.215 79 G C 0.516 175.399 174.900 -0.029 0.000 1.131 79 G CA 0.007 45.085 45.100 -0.037 0.000 0.785 79 G HN 0.700 nan 8.290 nan 0.000 0.539 80 Q N 0.218 119.957 119.800 -0.101 0.000 2.369 80 Q HA 0.174 4.490 4.340 -0.040 0.000 0.295 80 Q C -0.735 175.259 176.000 -0.010 0.000 1.075 80 Q CA 0.611 56.389 55.803 -0.040 0.000 0.941 80 Q CB 0.209 28.868 28.738 -0.132 0.000 1.260 80 Q HN 0.337 nan 8.270 nan 0.000 0.417 81 Q N 3.313 123.140 119.800 0.045 0.000 2.296 81 Q HA 0.332 4.648 4.340 -0.040 0.000 0.254 81 Q C -1.194 174.783 176.000 -0.037 0.000 0.936 81 Q CA -0.567 55.230 55.803 -0.009 0.000 0.834 81 Q CB 1.794 30.625 28.738 0.156 0.000 1.340 81 Q HN 0.618 nan 8.270 nan 0.000 0.428 82 M N 2.337 121.785 119.600 -0.253 0.000 2.367 82 M HA 0.587 5.043 4.480 -0.040 0.000 0.339 82 M C -0.747 175.257 176.300 -0.493 0.000 1.177 82 M CA -0.002 55.185 55.300 -0.187 0.000 1.068 82 M CB 0.444 32.968 32.600 -0.127 0.000 1.602 82 M HN 0.526 nan 8.290 nan 0.000 0.457 83 F N -0.081 119.859 119.950 -0.017 0.000 2.692 83 F HA 0.490 4.993 4.527 -0.041 0.000 0.320 83 F C -0.147 175.610 175.800 -0.070 0.000 1.123 83 F CA -0.858 57.122 58.000 -0.033 0.000 0.961 83 F CB 1.310 40.300 39.000 -0.016 0.000 1.383 83 F HN 0.324 nan 8.300 nan 0.000 0.483 84 Q N 0.426 120.301 119.800 0.125 0.000 2.356 84 Q HA 0.477 4.793 4.340 -0.040 0.000 0.270 84 Q C -0.491 175.440 176.000 -0.115 0.000 1.058 84 Q CA -0.704 55.048 55.803 -0.086 0.000 0.802 84 Q CB 2.233 30.904 28.738 -0.111 0.000 1.303 84 Q HN 0.873 nan 8.270 nan 0.000 0.444 85 G N 0.746 109.344 108.800 -0.336 0.000 2.338 85 G HA2 0.357 4.293 3.960 -0.040 0.000 0.295 85 G HA3 0.357 4.293 3.960 -0.040 0.000 0.295 85 G C 0.930 175.738 174.900 -0.154 0.000 1.132 85 G CA -0.416 44.600 45.100 -0.140 0.000 0.922 85 G HN 0.431 nan 8.290 nan 0.000 0.427 86 V N 0.287 120.136 119.914 -0.109 0.000 2.878 86 V HA 0.408 4.504 4.120 -0.040 0.000 0.250 86 V C 0.769 176.832 176.094 -0.051 0.000 1.075 86 V CA 0.845 63.089 62.300 -0.093 0.000 1.096 86 V CB -0.437 31.324 31.823 -0.103 0.000 0.724 86 V HN 0.477 nan 8.190 nan 0.000 0.467 87 K N 0.253 120.621 120.400 -0.054 0.000 2.535 87 K HA 0.576 4.872 4.320 -0.040 0.000 0.251 87 K C -1.416 175.229 176.600 0.075 0.000 0.942 87 K CA -0.247 56.045 56.287 0.008 0.000 0.798 87 K CB 2.298 34.789 32.500 -0.015 0.000 1.267 87 K HN 0.268 nan 8.250 nan 0.000 0.434 88 S N 4.291 120.072 115.700 0.136 0.000 2.498 88 S HA 0.529 4.975 4.470 -0.040 0.000 0.317 88 S C -0.533 174.166 174.600 0.165 0.000 1.090 88 S CA -0.643 57.651 58.200 0.156 0.000 1.089 88 S CB 0.477 63.764 63.200 0.145 0.000 0.997 88 S HN 0.458 nan 8.310 nan 0.000 0.470 89 I N 5.494 126.192 120.570 0.214 0.000 2.464 89 I HA 0.321 4.467 4.170 -0.040 0.000 0.277 89 I C -2.402 173.892 176.117 0.296 0.000 1.040 89 I CA -2.224 59.221 61.300 0.240 0.000 1.153 89 I CB 1.862 40.013 38.000 0.250 0.000 1.274 89 I HN 0.315 nan 8.210 nan 0.000 0.469 90 P HA 0.055 nan 4.420 nan 0.000 0.277 90 P C -0.481 176.898 177.300 0.132 0.000 1.240 90 P CA -0.140 63.046 63.100 0.144 0.000 0.798 90 P CB 0.825 32.567 31.700 0.069 0.000 0.979 91 H N 3.630 122.580 119.070 -0.200 0.000 3.001 91 H HA 0.018 4.550 4.556 -0.040 0.000 0.334 91 H C -1.418 173.790 175.328 -0.200 0.000 1.034 91 H CA -0.717 54.976 56.048 -0.591 0.000 1.420 91 H CB 0.420 29.624 29.762 -0.930 0.000 1.405 91 H HN 0.208 nan 8.280 nan 0.000 0.593 92 P HA -0.069 nan 4.420 nan 0.000 0.219 92 P C 1.193 178.552 177.300 0.098 0.000 1.146 92 P CA 1.539 64.587 63.100 -0.086 0.000 0.808 92 P CB 0.053 31.664 31.700 -0.148 0.000 0.779 93 G N -2.394 106.617 108.800 0.351 0.000 2.920 93 G HA2 -0.141 3.795 3.960 -0.040 0.000 0.208 93 G HA3 -0.141 3.795 3.960 -0.040 0.000 0.208 93 G C 0.036 175.039 174.900 0.173 0.000 1.159 93 G CA -0.177 45.073 45.100 0.251 0.000 0.784 93 G HN 0.207 nan 8.290 nan 0.000 0.535 94 Y N 1.880 122.225 120.300 0.074 0.000 2.620 94 Y HA 0.416 4.942 4.550 -0.041 0.000 0.330 94 Y C 0.235 176.164 175.900 0.048 0.000 1.186 94 Y CA -0.372 57.750 58.100 0.038 0.000 1.467 94 Y CB 0.734 39.215 38.460 0.035 0.000 1.262 94 Y HN 0.017 nan 8.280 nan 0.000 0.550 95 S N 3.881 119.124 115.700 -0.763 0.000 2.570 95 S HA 0.349 4.795 4.470 -0.040 0.000 0.270 95 S C -2.072 172.152 174.600 -0.628 0.000 1.149 95 S CA -0.777 57.078 58.200 -0.574 0.000 0.837 95 S CB 0.690 63.732 63.200 -0.264 0.000 1.124 95 S HN 0.870 nan 8.310 nan 0.000 0.465 96 H N 2.246 121.025 119.070 -0.485 0.000 2.472 96 H HA 0.677 5.208 4.556 -0.041 0.000 0.338 96 H C -2.008 173.099 175.328 -0.369 0.000 1.133 96 H CA -1.670 54.126 56.048 -0.419 0.000 1.216 96 H CB 1.625 31.264 29.762 -0.206 0.000 1.497 96 H HN 0.439 nan 8.280 nan 0.000 0.500 97 P HA 0.219 nan 4.420 nan 0.000 0.268 97 P C 1.273 177.777 177.300 -1.327 0.000 1.329 97 P CA 0.309 62.541 63.100 -1.445 0.000 0.899 97 P CB 0.713 31.720 31.700 -1.155 0.000 1.378 98 G N 0.587 108.889 108.800 -0.831 0.000 2.421 98 G HA2 -0.220 3.716 3.960 -0.040 0.000 0.216 98 G HA3 -0.220 3.716 3.960 -0.040 0.000 0.216 98 G C 0.325 174.900 174.900 -0.542 0.000 1.171 98 G CA 0.801 45.555 45.100 -0.576 0.000 0.775 98 G HN 0.450 nan 8.290 nan 0.000 0.543 99 H N -0.952 117.944 119.070 -0.290 0.000 3.022 99 H HA -0.132 4.400 4.556 -0.039 0.000 0.258 99 H C 0.468 175.863 175.328 0.113 0.000 1.212 99 H CA -0.151 55.837 56.048 -0.099 0.000 1.126 99 H CB -1.847 27.783 29.762 -0.221 0.000 1.267 99 H HN 0.364 nan 8.280 nan 0.000 0.345 100 S N 0.166 115.936 115.700 0.116 0.000 2.600 100 S HA 0.162 4.608 4.470 -0.040 0.000 0.265 100 S C 0.966 175.683 174.600 0.195 0.000 1.325 100 S CA -0.041 58.251 58.200 0.154 0.000 1.002 100 S CB 0.582 63.825 63.200 0.072 0.000 0.921 100 S HN 0.630 nan 8.310 nan 0.000 0.554 101 N N 0.625 119.391 118.700 0.110 0.000 2.714 101 N HA -0.172 4.544 4.740 -0.040 0.000 0.253 101 N C -1.270 174.173 175.510 -0.111 0.000 1.024 101 N CA 0.433 53.380 53.050 -0.173 0.000 0.726 101 N CB -0.918 37.380 38.487 -0.316 0.000 0.908 101 N HN 0.527 nan 8.380 nan 0.000 0.542 102 D N 1.252 121.647 120.400 -0.008 0.000 2.713 102 D HA 0.283 4.899 4.640 -0.040 0.000 0.229 102 D C -0.266 175.901 176.300 -0.222 0.000 1.136 102 D CA -0.162 53.796 54.000 -0.071 0.000 1.010 102 D CB -0.159 40.727 40.800 0.145 0.000 1.084 102 D HN 0.520 nan 8.370 nan 0.000 0.495 103 L N -0.981 120.047 121.223 -0.326 0.000 2.469 103 L HA 0.739 5.055 4.340 -0.040 0.000 0.256 103 L C -1.229 175.555 176.870 -0.144 0.000 1.006 103 L CA -1.142 53.553 54.840 -0.241 0.000 0.832 103 L CB 2.270 44.158 42.059 -0.284 0.000 1.421 103 L HN 0.036 nan 8.230 nan 0.000 0.410 104 M N 2.502 122.101 119.600 -0.002 0.000 2.413 104 M HA 0.547 5.002 4.480 -0.040 0.000 0.287 104 M C -2.276 174.143 176.300 0.199 0.000 1.186 104 M CA -0.457 54.918 55.300 0.125 0.000 0.927 104 M CB 2.448 35.052 32.600 0.006 0.000 1.715 104 M HN 0.752 nan 8.290 nan 0.000 0.478 105 L N 4.827 126.228 121.223 0.297 0.000 2.307 105 L HA 0.612 4.928 4.340 -0.040 0.000 0.282 105 L C -0.969 176.110 176.870 0.349 0.000 1.051 105 L CA -0.547 54.485 54.840 0.320 0.000 0.804 105 L CB 1.634 43.829 42.059 0.227 0.000 1.197 105 L HN 0.659 nan 8.230 nan 0.000 0.431 106 I N 3.434 124.194 120.570 0.317 0.000 2.466 106 I HA 0.304 4.450 4.170 -0.040 0.000 0.289 106 I C -0.363 175.659 176.117 -0.159 0.000 1.026 106 I CA -0.656 60.718 61.300 0.123 0.000 1.078 106 I CB 2.087 40.149 38.000 0.104 0.000 1.249 106 I HN 0.498 nan 8.210 nan 0.000 0.429 107 K N 7.093 127.170 120.400 -0.539 0.000 2.183 107 K HA 0.566 4.862 4.320 -0.040 0.000 0.274 107 K C -0.854 175.456 176.600 -0.482 0.000 1.009 107 K CA -0.534 55.120 56.287 -1.054 0.000 0.888 107 K CB 0.969 32.669 32.500 -1.333 0.000 1.078 107 K HN 0.540 nan 8.250 nan 0.000 0.459 108 L N 3.731 124.691 121.223 -0.438 0.000 2.439 108 L HA 0.100 4.416 4.340 -0.040 0.000 0.261 108 L C 1.748 178.537 176.870 -0.136 0.000 1.153 108 L CA -0.767 53.938 54.840 -0.225 0.000 0.808 108 L CB 0.574 42.424 42.059 -0.349 0.000 1.126 108 L HN 0.828 nan 8.230 nan 0.000 0.460 109 N N 1.891 120.595 118.700 0.007 0.000 2.309 109 N HA -0.135 4.581 4.740 -0.040 0.000 0.182 109 N C 0.289 175.826 175.510 0.046 0.000 1.018 109 N CA 0.782 53.838 53.050 0.009 0.000 0.876 109 N CB -0.019 38.482 38.487 0.023 0.000 0.972 109 N HN 0.737 nan 8.380 nan 0.000 0.434 110 R N -1.270 119.316 120.500 0.142 0.000 2.764 110 R HA 0.505 4.821 4.340 -0.040 0.000 0.270 110 R C -1.045 175.355 176.300 0.167 0.000 1.014 110 R CA -0.962 55.226 56.100 0.147 0.000 0.904 110 R CB 1.441 31.839 30.300 0.164 0.000 1.236 110 R HN -0.232 nan 8.270 nan 0.000 0.466 111 R N 0.777 121.351 120.500 0.123 0.000 2.641 111 R HA 0.205 4.521 4.340 -0.040 0.000 0.269 111 R C 0.340 176.742 176.300 0.170 0.000 1.074 111 R CA -0.449 55.701 56.100 0.083 0.000 1.133 111 R CB 0.209 30.546 30.300 0.062 0.000 1.029 111 R HN 0.561 nan 8.270 nan 0.000 0.488 112 I N -1.159 119.459 120.570 0.079 0.000 2.779 112 I HA 0.171 4.317 4.170 -0.040 0.000 0.285 112 I C 0.256 176.466 176.117 0.156 0.000 1.134 112 I CA -0.108 61.303 61.300 0.184 0.000 1.398 112 I CB 0.510 38.541 38.000 0.052 0.000 1.404 112 I HN 0.416 nan 8.210 nan 0.000 0.587 113 R N 6.291 126.899 120.500 0.181 0.000 2.235 113 R HA 0.403 4.719 4.340 -0.040 0.000 0.338 113 R C -2.364 173.987 176.300 0.084 0.000 1.087 113 R CA -1.940 54.223 56.100 0.104 0.000 0.948 113 R CB 0.468 30.820 30.300 0.086 0.000 1.099 113 R HN 0.572 nan 8.270 nan 0.000 0.483 114 P HA -0.024 nan 4.420 nan 0.000 0.264 114 P C -0.831 176.491 177.300 0.036 0.000 1.193 114 P CA 0.371 63.500 63.100 0.047 0.000 0.763 114 P CB 1.205 32.925 31.700 0.033 0.000 0.810 115 T N -0.858 113.715 114.554 0.032 0.000 2.731 115 T HA 0.300 4.626 4.350 -0.040 0.000 0.300 115 T C 1.059 175.754 174.700 -0.009 0.000 1.283 115 T CA -0.863 61.242 62.100 0.008 0.000 1.005 115 T CB 1.090 69.963 68.868 0.009 0.000 1.420 115 T HN 0.312 nan 8.240 nan 0.000 0.503 116 K N 0.344 120.715 120.400 -0.049 0.000 2.362 116 K HA -0.052 4.244 4.320 -0.040 0.000 0.200 116 K C 0.490 177.051 176.600 -0.065 0.000 1.046 116 K CA 1.235 57.469 56.287 -0.088 0.000 0.952 116 K CB -0.329 32.052 32.500 -0.199 0.000 0.753 116 K HN 0.584 nan 8.250 nan 0.000 0.466 117 D N 1.033 121.417 120.400 -0.026 0.000 2.259 117 D HA 0.029 4.645 4.640 -0.040 0.000 0.216 117 D C 0.140 176.448 176.300 0.014 0.000 0.961 117 D CA 0.511 54.520 54.000 0.016 0.000 0.878 117 D CB 0.585 41.406 40.800 0.035 0.000 1.009 117 D HN -0.048 nan 8.370 nan 0.000 0.490 118 V N 1.681 121.617 119.914 0.037 0.000 2.378 118 V HA 0.426 4.522 4.120 -0.040 0.000 0.288 118 V C -0.090 176.048 176.094 0.073 0.000 1.016 118 V CA -0.704 61.636 62.300 0.068 0.000 0.840 118 V CB 2.112 34.002 31.823 0.113 0.000 0.994 118 V HN -0.009 nan 8.190 nan 0.000 0.431 119 R N 6.629 127.190 120.500 0.101 0.000 2.535 119 R HA 0.464 4.780 4.340 -0.040 0.000 0.274 119 R C -3.109 173.353 176.300 0.270 0.000 1.090 119 R CA -1.425 54.768 56.100 0.155 0.000 0.930 119 R CB 3.444 33.838 30.300 0.157 0.000 1.223 119 R HN 0.452 nan 8.270 nan 0.000 0.441 120 P HA 0.214 nan 4.420 nan 0.000 0.274 120 P C -0.706 176.713 177.300 0.198 0.000 1.246 120 P CA -0.322 62.899 63.100 0.201 0.000 0.795 120 P CB 1.230 32.992 31.700 0.103 0.000 1.006 121 I N 0.759 121.368 120.570 0.064 0.000 2.730 121 I HA 0.315 4.461 4.170 -0.040 0.000 0.298 121 I C -0.467 175.572 176.117 -0.130 0.000 1.089 121 I CA -1.163 60.028 61.300 -0.181 0.000 1.041 121 I CB 2.050 39.610 38.000 -0.734 0.000 1.235 121 I HN 0.172 nan 8.210 nan 0.000 0.423 122 N N 3.959 122.577 118.700 -0.136 0.000 2.503 122 N HA 0.325 5.041 4.740 -0.040 0.000 0.267 122 N C -1.053 174.403 175.510 -0.090 0.000 1.214 122 N CA -0.226 52.778 53.050 -0.077 0.000 0.959 122 N CB 1.502 39.955 38.487 -0.056 0.000 1.142 122 N HN 0.228 nan 8.380 nan 0.000 0.455 123 V N 1.509 121.398 119.914 -0.041 0.000 2.383 123 V HA 0.246 4.342 4.120 -0.040 0.000 0.275 123 V C 0.075 176.157 176.094 -0.020 0.000 1.036 123 V CA -0.806 61.482 62.300 -0.019 0.000 0.889 123 V CB 0.737 32.576 31.823 0.027 0.000 0.985 123 V HN 0.816 nan 8.190 nan 0.000 0.459 124 S N 4.075 119.762 115.700 -0.022 0.000 2.572 124 S HA 0.414 4.860 4.470 -0.040 0.000 0.279 124 S C 0.350 174.924 174.600 -0.044 0.000 1.341 124 S CA -0.571 57.616 58.200 -0.022 0.000 1.043 124 S CB 0.911 64.108 63.200 -0.004 0.000 0.887 124 S HN 0.903 nan 8.310 nan 0.000 0.516 129 c N 4.860 123.478 118.600 0.030 0.000 2.652 129 c HA 0.190 4.736 4.570 -0.040 0.000 0.412 129 c C -1.269 172.763 174.090 -0.096 0.000 1.294 129 c CA -0.668 55.634 56.329 -0.045 0.000 2.127 129 c CB -0.141 42.344 42.510 -0.041 0.000 2.691 129 c HN 0.494 nan 8.230 nan 0.000 0.615 130 P HA 0.175 nan 4.420 nan 0.000 0.276 130 P C -0.487 176.691 177.300 -0.204 0.000 1.230 130 P CA 0.315 63.245 63.100 -0.283 0.000 0.776 130 P CB 0.841 32.185 31.700 -0.594 0.000 0.888 131 S N 1.764 117.381 115.700 -0.139 0.000 2.651 131 S HA 0.677 5.123 4.470 -0.040 0.000 0.291 131 S C 0.194 174.747 174.600 -0.078 0.000 1.141 131 S CA -0.950 57.197 58.200 -0.089 0.000 1.027 131 S CB 1.114 64.276 63.200 -0.064 0.000 1.043 131 S HN 0.638 nan 8.310 nan 0.000 0.530 132 A N 0.496 123.289 122.820 -0.045 0.000 2.567 132 A HA 0.496 4.792 4.320 -0.040 0.000 0.240 132 A C 1.492 179.058 177.584 -0.030 0.000 1.053 132 A CA 0.348 52.370 52.037 -0.026 0.000 0.755 132 A CB -1.445 17.550 19.000 -0.009 0.000 0.978 132 A HN 2.398 nan 8.150 nan 0.000 0.507 133 G N 1.835 110.620 108.800 -0.024 0.000 2.259 133 G HA2 -0.198 3.738 3.960 -0.040 0.000 0.217 133 G HA3 -0.198 3.738 3.960 -0.040 0.000 0.217 133 G C 0.478 175.357 174.900 -0.034 0.000 1.001 133 G CA 0.223 45.309 45.100 -0.024 0.000 0.627 133 G HN 1.276 nan 8.290 nan 0.000 0.501 134 T N 2.438 116.960 114.554 -0.054 0.000 2.867 134 T HA 0.364 4.690 4.350 -0.040 0.000 0.297 134 T C 0.418 175.086 174.700 -0.053 0.000 0.989 134 T CA 0.671 62.732 62.100 -0.065 0.000 1.159 134 T CB 1.368 70.174 68.868 -0.104 0.000 0.928 134 T HN 0.486 nan 8.240 nan 0.000 0.538 135 K N 2.814 123.190 120.400 -0.040 0.000 2.276 135 K HA 0.394 4.690 4.320 -0.040 0.000 0.283 135 K C -0.928 175.651 176.600 -0.035 0.000 1.044 135 K CA -0.556 55.713 56.287 -0.029 0.000 0.944 135 K CB 0.273 32.761 32.500 -0.019 0.000 1.012 135 K HN 0.667 nan 8.250 nan 0.000 0.472 136 c N 3.834 122.414 118.600 -0.035 0.000 2.889 136 c HA 0.529 5.074 4.570 -0.040 0.000 0.307 136 c C -0.716 173.355 174.090 -0.031 0.000 1.251 136 c CA -1.082 55.223 56.329 -0.040 0.000 1.593 136 c CB 1.122 43.598 42.510 -0.057 0.000 2.104 136 c HN 0.881 nan 8.230 nan 0.000 0.476 137 L N 1.962 123.175 121.223 -0.017 0.000 2.313 137 L HA 0.833 5.149 4.340 -0.040 0.000 0.283 137 L C -0.676 176.190 176.870 -0.007 0.000 1.013 137 L CA -0.154 54.686 54.840 0.001 0.000 0.816 137 L CB 1.158 43.240 42.059 0.039 0.000 1.236 137 L HN 0.603 nan 8.230 nan 0.000 0.419 138 V N 4.830 124.730 119.914 -0.023 0.000 2.555 138 V HA 0.790 4.886 4.120 -0.040 0.000 0.302 138 V C -0.388 175.705 176.094 -0.001 0.000 1.038 138 V CA 0.066 62.355 62.300 -0.018 0.000 0.887 138 V CB 2.173 33.968 31.823 -0.046 0.000 0.991 138 V HN 0.954 nan 8.190 nan 0.000 0.434 139 S N 4.237 119.934 115.700 -0.006 0.000 2.599 139 S HA 1.047 5.493 4.470 -0.040 0.000 0.287 139 S C -0.240 174.280 174.600 -0.133 0.000 1.105 139 S CA -0.206 57.944 58.200 -0.082 0.000 0.899 139 S CB 1.921 65.053 63.200 -0.114 0.000 1.100 139 S HN 1.848 nan 8.310 nan 0.000 0.482 140 G N -0.471 108.172 108.800 -0.261 0.000 2.328 140 G HA2 0.403 4.339 3.960 -0.040 0.000 0.295 140 G HA3 0.403 4.339 3.960 -0.040 0.000 0.295 140 G C -1.351 173.388 174.900 -0.268 0.000 1.413 140 G CA -0.794 44.153 45.100 -0.255 0.000 0.817 140 G HN 0.631 nan 8.290 nan 0.000 0.546 141 W N 1.043 122.379 121.300 0.061 0.000 3.123 141 W HA 0.369 5.002 4.660 -0.046 0.000 0.383 141 W C 1.176 177.798 176.519 0.172 0.000 1.102 141 W CA -0.158 57.231 57.345 0.073 0.000 1.865 141 W CB 0.760 30.229 29.460 0.016 0.000 1.111 141 W HN 0.837 nan 8.180 nan 0.000 0.621 142 G N 0.867 109.866 108.800 0.332 0.000 2.712 142 G HA2 0.080 4.016 3.960 -0.040 0.000 0.258 142 G HA3 0.080 4.016 3.960 -0.040 0.000 0.258 142 G C 0.202 175.297 174.900 0.326 0.000 1.241 142 G CA -0.038 45.269 45.100 0.345 0.000 0.923 142 G HN -0.099 nan 8.290 nan 0.000 0.548 143 T N -1.842 112.833 114.554 0.201 0.000 2.932 143 T HA 0.245 4.571 4.350 -0.040 0.000 0.312 143 T C 1.760 176.486 174.700 0.042 0.000 1.071 143 T CA 0.768 62.841 62.100 -0.045 0.000 1.128 143 T CB 0.430 69.176 68.868 -0.203 0.000 0.984 143 T HN 0.775 nan 8.240 nan 0.000 0.549 144 T N 1.537 116.125 114.554 0.057 0.000 3.086 144 T HA 0.372 4.698 4.350 -0.040 0.000 0.250 144 T C 0.395 175.077 174.700 -0.029 0.000 1.074 144 T CA -0.085 62.039 62.100 0.039 0.000 0.988 144 T CB 0.030 68.936 68.868 0.063 0.000 0.988 144 T HN 0.546 nan 8.240 nan 0.000 0.530 145 K N 0.373 120.753 120.400 -0.034 0.000 2.482 145 K HA 0.686 4.982 4.320 -0.040 0.000 0.257 145 K C -1.464 175.111 176.600 -0.042 0.000 0.969 145 K CA -0.795 55.459 56.287 -0.054 0.000 0.842 145 K CB 2.445 34.904 32.500 -0.069 0.000 1.359 145 K HN 0.024 nan 8.250 nan 0.000 0.441 146 S N 1.113 116.777 115.700 -0.059 0.000 2.562 146 S HA 0.342 4.788 4.470 -0.040 0.000 0.274 146 S C -2.352 172.164 174.600 -0.139 0.000 1.160 146 S CA -1.071 57.076 58.200 -0.089 0.000 0.933 146 S CB 1.290 64.429 63.200 -0.101 0.000 1.100 146 S HN 0.490 nan 8.310 nan 0.000 0.468 147 P HA 0.059 nan 4.420 nan 0.000 0.236 147 P C -0.406 176.900 177.300 0.010 0.000 1.177 147 P CA 0.195 63.235 63.100 -0.100 0.000 0.773 147 P CB 0.040 31.674 31.700 -0.111 0.000 0.878 148 Q N 0.553 120.343 119.800 -0.016 0.000 2.289 148 Q HA 0.233 4.549 4.340 -0.040 0.000 0.273 148 Q C -0.043 175.944 176.000 -0.021 0.000 1.029 148 Q CA -0.056 55.745 55.803 -0.003 0.000 0.896 148 Q CB 0.416 29.150 28.738 -0.007 0.000 1.182 148 Q HN -0.091 nan 8.270 nan 0.000 0.385 149 V N 3.721 123.611 119.914 -0.040 0.000 2.614 149 V HA 0.149 4.245 4.120 -0.040 0.000 0.291 149 V C -0.016 175.969 176.094 -0.182 0.000 1.049 149 V CA -0.019 62.181 62.300 -0.167 0.000 1.038 149 V CB 0.620 32.330 31.823 -0.189 0.000 0.980 149 V HN 0.753 nan 8.190 nan 0.000 0.481 150 H N 5.350 124.141 119.070 -0.464 0.000 3.278 150 H HA 0.306 4.851 4.556 -0.018 0.000 0.326 150 H C -1.570 173.538 175.328 -0.368 0.000 1.113 150 H CA -0.627 55.228 56.048 -0.322 0.000 1.553 150 H CB 0.650 30.329 29.762 -0.138 0.000 1.997 150 H HN 0.463 nan 8.280 nan 0.000 0.456 151 F N 5.965 125.826 119.950 -0.148 0.000 2.375 151 F HA 0.361 4.880 4.527 -0.013 0.000 0.333 151 F C -1.448 174.327 175.800 -0.042 0.000 1.104 151 F CA -1.309 56.675 58.000 -0.027 0.000 1.149 151 F CB 0.796 39.781 39.000 -0.025 0.000 1.190 151 F HN 0.369 nan 8.300 nan 0.000 0.533 152 P HA 0.195 nan 4.420 nan 0.000 0.279 152 P C -0.205 177.194 177.300 0.165 0.000 1.276 152 P CA -0.452 62.778 63.100 0.217 0.000 0.801 152 P CB 1.508 33.326 31.700 0.197 0.000 1.127 153 K N -0.141 120.322 120.400 0.105 0.000 2.166 153 K HA 0.093 4.389 4.320 -0.040 0.000 0.201 153 K C 0.691 177.313 176.600 0.036 0.000 1.052 153 K CA 0.907 57.230 56.287 0.060 0.000 0.969 153 K CB -0.419 32.105 32.500 0.040 0.000 0.761 153 K HN 0.460 nan 8.250 nan 0.000 0.459 154 V N -1.809 118.088 119.914 -0.029 0.000 3.141 154 V HA 0.455 4.551 4.120 -0.040 0.000 0.312 154 V C -0.548 175.436 176.094 -0.182 0.000 1.157 154 V CA -1.724 60.439 62.300 -0.228 0.000 1.041 154 V CB 1.208 32.483 31.823 -0.914 0.000 1.071 154 V HN -0.042 nan 8.190 nan 0.000 0.441 155 L N 2.543 123.551 121.223 -0.358 0.000 2.615 155 L HA 0.215 4.531 4.340 -0.040 0.000 0.284 155 L C 0.192 176.854 176.870 -0.348 0.000 1.237 155 L CA 1.221 55.673 54.840 -0.647 0.000 0.905 155 L CB -0.217 41.505 42.059 -0.561 0.000 1.149 155 L HN 0.829 nan 8.230 nan 0.000 0.499 156 Q N 4.339 123.953 119.800 -0.309 0.000 2.245 156 Q HA 0.407 4.723 4.340 -0.040 0.000 0.256 156 Q C -0.932 174.999 176.000 -0.115 0.000 0.942 156 Q CA -0.328 55.394 55.803 -0.136 0.000 0.896 156 Q CB 1.854 30.554 28.738 -0.063 0.000 1.272 156 Q HN 0.719 nan 8.270 nan 0.000 0.442 157 c N 2.355 120.923 118.600 -0.053 0.000 2.561 157 c HA 0.813 5.359 4.570 -0.040 0.000 0.319 157 c C -0.714 173.370 174.090 -0.009 0.000 1.198 157 c CA -0.611 55.700 56.329 -0.030 0.000 1.665 157 c CB 1.342 43.844 42.510 -0.012 0.000 2.258 157 c HN 0.781 nan 8.230 nan 0.000 0.493 158 L N 3.746 124.967 121.223 -0.002 0.000 2.513 158 L HA 0.564 4.880 4.340 -0.040 0.000 0.261 158 L C -1.395 175.476 176.870 0.002 0.000 0.945 158 L CA -0.056 54.787 54.840 0.005 0.000 0.848 158 L CB 1.606 43.673 42.059 0.013 0.000 1.334 158 L HN 0.626 nan 8.230 nan 0.000 0.407 159 N N 4.901 123.603 118.700 0.003 0.000 2.438 159 N HA 0.762 5.478 4.740 -0.040 0.000 0.282 159 N C -0.940 174.569 175.510 -0.001 0.000 1.037 159 N CA -0.159 52.890 53.050 -0.002 0.000 0.942 159 N CB 1.347 39.835 38.487 0.002 0.000 1.136 159 N HN 0.677 nan 8.380 nan 0.000 0.481 160 I N -2.262 118.301 120.570 -0.012 0.000 2.828 160 I HA 0.642 4.788 4.170 -0.040 0.000 0.302 160 I C -0.645 175.471 176.117 -0.001 0.000 1.101 160 I CA -0.887 60.413 61.300 -0.000 0.000 1.031 160 I CB 2.310 40.307 38.000 -0.005 0.000 1.231 160 I HN 0.093 nan 8.210 nan 0.000 0.427 161 S N 2.893 118.603 115.700 0.017 0.000 2.475 161 S HA 0.512 4.958 4.470 -0.040 0.000 0.298 161 S C -0.187 174.437 174.600 0.040 0.000 1.119 161 S CA -0.642 57.566 58.200 0.013 0.000 1.085 161 S CB 1.948 65.153 63.200 0.008 0.000 1.028 161 S HN 0.445 nan 8.310 nan 0.000 0.489 162 V N 4.554 124.479 119.914 0.020 0.000 2.521 162 V HA 0.110 4.206 4.120 -0.040 0.000 0.286 162 V C 0.146 176.268 176.094 0.046 0.000 1.034 162 V CA -0.135 62.192 62.300 0.044 0.000 1.045 162 V CB -0.047 31.721 31.823 -0.091 0.000 0.974 162 V HN 0.601 nan 8.190 nan 0.000 0.480 163 L N 4.203 125.483 121.223 0.095 0.000 2.488 163 L HA 0.446 4.761 4.340 -0.040 0.000 0.249 163 L C 0.841 177.747 176.870 0.059 0.000 1.151 163 L CA 0.363 55.245 54.840 0.069 0.000 0.806 163 L CB 0.949 43.058 42.059 0.083 0.000 1.261 163 L HN 0.821 nan 8.230 nan 0.000 0.484 164 S N -0.858 114.868 115.700 0.044 0.000 2.601 164 S HA 0.163 4.609 4.470 -0.040 0.000 0.271 164 S C 0.597 175.232 174.600 0.058 0.000 1.305 164 S CA -0.484 57.738 58.200 0.036 0.000 1.022 164 S CB 1.142 64.356 63.200 0.023 0.000 0.940 164 S HN 0.525 nan 8.310 nan 0.000 0.525 165 Q N 1.306 121.141 119.800 0.058 0.000 2.226 165 Q HA -0.099 4.217 4.340 -0.040 0.000 0.204 165 Q C 1.958 177.998 176.000 0.066 0.000 0.975 165 Q CA 1.837 57.686 55.803 0.076 0.000 0.866 165 Q CB -0.282 28.496 28.738 0.066 0.000 0.915 165 Q HN 0.870 nan 8.270 nan 0.000 0.440 166 K N -0.435 119.993 120.400 0.047 0.000 2.001 166 K HA -0.127 4.168 4.320 -0.040 0.000 0.208 166 K C 2.018 178.641 176.600 0.038 0.000 1.048 166 K CA 1.274 57.584 56.287 0.038 0.000 0.932 166 K CB -0.007 32.508 32.500 0.025 0.000 0.715 166 K HN 0.119 nan 8.250 nan 0.000 0.437 167 R N 0.063 120.583 120.500 0.034 0.000 2.081 167 R HA -0.147 4.169 4.340 -0.040 0.000 0.235 167 R C 2.644 178.964 176.300 0.034 0.000 1.131 167 R CA 1.369 57.483 56.100 0.023 0.000 0.960 167 R CB -0.831 29.482 30.300 0.021 0.000 0.856 167 R HN 0.372 nan 8.270 nan 0.000 0.436 168 c N 1.570 120.212 118.600 0.071 0.000 2.393 168 c HA -0.150 4.396 4.570 -0.040 0.000 0.276 168 c C 2.286 176.460 174.090 0.140 0.000 1.215 168 c CA 1.310 57.709 56.329 0.117 0.000 1.743 168 c CB -0.708 41.886 42.510 0.139 0.000 2.044 168 c HN 0.494 nan 8.230 nan 0.000 0.464 169 E N -0.022 120.247 120.200 0.115 0.000 2.150 169 E HA -0.181 4.145 4.350 -0.040 0.000 0.193 169 E C 1.716 178.367 176.600 0.084 0.000 0.985 169 E CA 1.333 57.805 56.400 0.120 0.000 0.814 169 E CB -0.249 29.505 29.700 0.090 0.000 0.752 169 E HN 0.686 nan 8.360 nan 0.000 0.466 170 D N 0.778 121.201 120.400 0.038 0.000 2.117 170 D HA -0.108 4.508 4.640 -0.040 0.000 0.198 170 D C 1.979 178.248 176.300 -0.051 0.000 0.982 170 D CA 1.204 55.205 54.000 0.001 0.000 0.828 170 D CB -0.145 40.650 40.800 -0.010 0.000 0.967 170 D HN 0.139 nan 8.370 nan 0.000 0.464 171 A N 0.000 122.749 122.820 -0.119 0.000 1.972 171 A HA -0.166 4.130 4.320 -0.040 0.000 0.219 171 A C 0.464 177.717 177.584 -0.551 0.000 1.169 171 A CA 1.140 52.954 52.037 -0.373 0.000 0.635 171 A CB -0.404 18.294 19.000 -0.502 0.000 0.810 171 A HN 0.265 nan 8.150 nan 0.000 0.446 172 Y N -0.714 119.634 120.300 0.081 0.000 2.511 172 Y HA 0.282 4.806 4.550 -0.042 0.000 0.356 172 Y C -2.272 173.696 175.900 0.113 0.000 1.002 172 Y CA -2.907 55.273 58.100 0.134 0.000 1.127 172 Y CB 0.524 39.129 38.460 0.241 0.000 1.137 172 Y HN 0.161 nan 8.280 nan 0.000 0.652 173 P HA -0.144 nan 4.420 nan 0.000 0.191 173 P C -0.353 177.011 177.300 0.106 0.000 1.337 173 P CA 1.160 64.325 63.100 0.109 0.000 0.945 173 P CB -0.386 31.350 31.700 0.060 0.000 1.664 177 D N 3.828 124.311 120.400 0.137 0.000 2.636 177 D HA 0.269 4.885 4.640 -0.040 0.000 0.275 177 D C -0.547 175.817 176.300 0.107 0.000 1.130 177 D CA -0.520 53.539 54.000 0.099 0.000 1.031 177 D CB 1.435 42.279 40.800 0.074 0.000 1.451 177 D HN 0.337 nan 8.370 nan 0.000 0.505 178 D N -0.229 120.217 120.400 0.077 0.000 2.392 178 D HA -0.072 4.544 4.640 -0.040 0.000 0.228 178 D C 1.239 177.591 176.300 0.086 0.000 1.003 178 D CA 0.804 54.847 54.000 0.072 0.000 0.917 178 D CB -0.125 40.691 40.800 0.027 0.000 0.890 178 D HN 0.339 nan 8.370 nan 0.000 0.532 179 T N -0.162 114.463 114.554 0.117 0.000 3.129 179 T HA 0.082 4.408 4.350 -0.040 0.000 0.251 179 T C 0.745 175.591 174.700 0.243 0.000 1.117 179 T CA 0.185 62.399 62.100 0.189 0.000 1.034 179 T CB 0.075 69.075 68.868 0.220 0.000 0.968 179 T HN 0.169 nan 8.240 nan 0.000 0.526 180 M N 0.262 119.983 119.600 0.202 0.000 2.704 180 M HA 0.705 5.161 4.480 -0.040 0.000 0.284 180 M C -1.393 175.043 176.300 0.227 0.000 1.275 180 M CA -1.437 53.958 55.300 0.159 0.000 0.811 180 M CB 2.190 34.853 32.600 0.106 0.000 1.741 180 M HN 0.011 nan 8.290 nan 0.000 0.458 181 F N -1.405 118.593 119.950 0.080 0.000 2.654 181 F HA 0.836 5.339 4.527 -0.039 0.000 0.308 181 F C -1.771 174.079 175.800 0.083 0.000 1.108 181 F CA -1.280 56.766 58.000 0.076 0.000 0.957 181 F CB 0.855 39.901 39.000 0.078 0.000 1.309 181 F HN 0.703 nan 8.300 nan 0.000 0.446 182 c N 2.270 121.060 118.600 0.317 0.000 2.365 182 c HA 1.007 5.553 4.570 -0.040 0.000 0.349 182 c C 0.160 174.480 174.090 0.384 0.000 1.191 182 c CA 0.114 56.574 56.329 0.217 0.000 2.114 182 c CB 0.582 43.186 42.510 0.157 0.000 2.367 182 c HN 1.161 nan 8.230 nan 0.000 0.530 183 A N 0.891 123.911 122.820 0.333 0.000 2.589 183 A HA 0.831 5.127 4.320 -0.040 0.000 0.296 183 A C -0.349 177.361 177.584 0.211 0.000 1.062 183 A CA 0.297 52.495 52.037 0.267 0.000 0.686 183 A CB 0.882 20.029 19.000 0.245 0.000 1.282 183 A HN 2.406 nan 8.150 nan 0.000 0.404 184 G N 1.409 110.283 108.800 0.123 0.000 2.599 184 G HA2 0.105 4.041 3.960 -0.040 0.000 0.440 184 G HA3 0.105 4.041 3.960 -0.040 0.000 0.440 184 G C -0.828 174.114 174.900 0.070 0.000 1.018 184 G CA -0.154 45.003 45.100 0.095 0.000 1.311 184 G HN 0.744 nan 8.290 nan 0.000 0.604 185 D N 0.884 121.313 120.400 0.048 0.000 2.994 185 D HA 0.546 5.162 4.640 -0.040 0.000 0.240 185 D C 0.784 177.098 176.300 0.023 0.000 1.195 185 D CA 1.177 55.196 54.000 0.032 0.000 0.957 185 D CB 0.426 41.240 40.800 0.024 0.000 1.105 185 D HN 0.904 nan 8.370 nan 0.000 0.477 186 A N -1.243 121.582 122.820 0.008 0.000 2.413 186 A HA 0.688 4.984 4.320 -0.040 0.000 0.307 186 A C 1.166 178.751 177.584 0.002 0.000 1.087 186 A CA -0.190 51.850 52.037 0.005 0.000 0.750 186 A CB 1.642 20.641 19.000 -0.001 0.000 1.296 186 A HN 0.283 nan 8.150 nan 0.000 0.423 187 G N 0.325 109.125 108.800 -0.000 0.000 2.205 187 G HA2 -0.214 3.722 3.960 -0.040 0.000 0.261 187 G HA3 -0.214 3.722 3.960 -0.040 0.000 0.261 187 G C 0.228 175.129 174.900 0.001 0.000 0.980 187 G CA 0.680 45.777 45.100 -0.005 0.000 0.632 187 G HN 0.902 nan 8.290 nan 0.000 0.533 188 R N 0.327 120.834 120.500 0.012 0.000 2.480 188 R HA 0.660 4.976 4.340 -0.040 0.000 0.306 188 R C -1.157 175.166 176.300 0.040 0.000 0.958 188 R CA -0.573 55.540 56.100 0.022 0.000 0.861 188 R CB 1.873 32.185 30.300 0.020 0.000 1.171 188 R HN 0.233 nan 8.270 nan 0.000 0.445 189 D N 0.427 120.857 120.400 0.050 0.000 2.755 189 D HA 0.131 4.747 4.640 -0.040 0.000 0.277 189 D C -0.943 175.410 176.300 0.088 0.000 1.261 189 D CA -0.329 53.718 54.000 0.077 0.000 0.759 189 D CB 1.451 42.287 40.800 0.060 0.000 1.279 189 D HN 0.374 nan 8.370 nan 0.000 0.420 190 S N -0.324 115.450 115.700 0.124 0.000 2.681 190 S HA 0.809 5.255 4.470 -0.040 0.000 0.270 190 S C 0.024 174.674 174.600 0.085 0.000 1.209 190 S CA -0.429 57.844 58.200 0.123 0.000 0.988 190 S CB 1.484 64.802 63.200 0.197 0.000 1.006 190 S HN 0.758 nan 8.310 nan 0.000 0.558 191 c N -0.687 117.970 118.600 0.095 0.000 3.251 191 c HA 0.520 5.066 4.570 -0.040 0.000 0.376 191 c C -1.398 172.771 174.090 0.132 0.000 1.791 191 c CA -0.469 55.924 56.329 0.107 0.000 1.163 191 c CB 0.638 43.207 42.510 0.099 0.000 2.128 191 c HN 0.999 nan 8.230 nan 0.000 0.429 192 Q N 0.514 120.408 119.800 0.156 0.000 2.300 192 Q HA 0.432 4.748 4.340 -0.040 0.000 0.280 192 Q C 0.910 177.037 176.000 0.213 0.000 1.033 192 Q CA 2.121 58.026 55.803 0.170 0.000 0.903 192 Q CB 0.358 29.197 28.738 0.168 0.000 1.195 192 Q HN 1.472 nan 8.270 nan 0.000 0.386 193 G N 2.610 111.538 108.800 0.213 0.000 2.238 193 G HA2 -0.217 3.719 3.960 -0.040 0.000 0.217 193 G HA3 -0.217 3.719 3.960 -0.040 0.000 0.217 193 G C 0.487 175.507 174.900 0.201 0.000 0.996 193 G CA 0.131 45.376 45.100 0.241 0.000 0.632 193 G HN 0.633 nan 8.290 nan 0.000 0.503 194 D N 1.023 121.525 120.400 0.170 0.000 2.333 194 D HA 0.190 4.806 4.640 -0.040 0.000 0.208 194 D C 1.331 177.699 176.300 0.113 0.000 0.984 194 D CA 0.661 54.743 54.000 0.138 0.000 0.873 194 D CB 0.125 40.999 40.800 0.124 0.000 0.935 194 D HN 0.333 nan 8.370 nan 0.000 0.521 195 S N -0.347 115.422 115.700 0.116 0.000 2.599 195 S HA 0.211 4.657 4.470 -0.040 0.000 0.303 195 S C 1.556 176.160 174.600 0.006 0.000 1.267 195 S CA 0.996 59.249 58.200 0.089 0.000 1.055 195 S CB 0.625 63.931 63.200 0.176 0.000 0.790 195 S HN 0.508 nan 8.310 nan 0.000 0.500 196 G N 2.398 111.183 108.800 -0.025 0.000 2.205 196 G HA2 -0.208 3.728 3.960 -0.040 0.000 0.261 196 G HA3 -0.208 3.728 3.960 -0.040 0.000 0.261 196 G C 0.453 175.365 174.900 0.020 0.000 0.980 196 G CA 0.072 45.141 45.100 -0.052 0.000 0.632 196 G HN 1.149 nan 8.290 nan 0.000 0.533 197 G N 0.734 109.570 108.800 0.059 0.000 2.634 197 G HA2 0.567 4.503 3.960 -0.040 0.000 0.255 197 G HA3 0.567 4.503 3.960 -0.040 0.000 0.255 197 G C -1.780 173.180 174.900 0.099 0.000 1.205 197 G CA -0.110 45.039 45.100 0.081 0.000 0.884 197 G HN 0.385 nan 8.290 nan 0.000 0.549 198 P HA 0.378 nan 4.420 nan 0.000 0.284 198 P C -0.906 176.436 177.300 0.071 0.000 1.258 198 P CA -0.513 62.651 63.100 0.107 0.000 0.824 198 P CB 2.027 33.831 31.700 0.172 0.000 1.038 199 V N 3.203 123.140 119.914 0.038 0.000 2.380 199 V HA 0.197 4.293 4.120 -0.040 0.000 0.286 199 V C 0.126 176.218 176.094 -0.004 0.000 1.015 199 V CA -0.651 61.635 62.300 -0.024 0.000 0.834 199 V CB 1.796 33.562 31.823 -0.094 0.000 1.009 199 V HN 0.273 nan 8.190 nan 0.000 0.428 200 V N 4.067 123.976 119.914 -0.008 0.000 2.435 200 V HA 0.549 4.645 4.120 -0.040 0.000 0.290 200 V C -0.150 175.921 176.094 -0.038 0.000 1.030 200 V CA -0.337 61.937 62.300 -0.043 0.000 0.881 200 V CB 1.620 33.422 31.823 -0.034 0.000 0.983 200 V HN 0.974 nan 8.190 nan 0.000 0.445 201 c N 3.154 121.718 118.600 -0.060 0.000 2.535 201 c HA 0.477 5.023 4.570 -0.040 0.000 0.319 201 c C 0.556 174.610 174.090 -0.059 0.000 1.171 201 c CA -1.266 55.028 56.329 -0.058 0.000 1.394 201 c CB 0.416 42.876 42.510 -0.083 0.000 1.990 201 c HN 1.066 nan 8.230 nan 0.000 0.466 202 N N 1.212 119.885 118.700 -0.045 0.000 2.735 202 N HA -0.167 4.549 4.740 -0.040 0.000 0.248 202 N C 0.988 176.471 175.510 -0.045 0.000 1.083 202 N CA 0.884 53.910 53.050 -0.040 0.000 0.703 202 N CB -1.078 37.383 38.487 -0.044 0.000 1.005 202 N HN 1.705 nan 8.380 nan 0.000 0.550 203 G N -2.023 106.746 108.800 -0.051 0.000 2.168 203 G HA2 -0.355 3.581 3.960 -0.040 0.000 0.263 203 G HA3 -0.355 3.581 3.960 -0.040 0.000 0.263 203 G C 0.170 174.969 174.900 -0.168 0.000 0.977 203 G CA 0.753 45.805 45.100 -0.081 0.000 0.659 203 G HN 0.527 nan 8.290 nan 0.000 0.533 210 Q N 2.606 122.413 119.800 0.011 0.000 2.373 210 Q HA 0.670 4.986 4.340 -0.040 0.000 0.210 210 Q C 0.511 176.664 176.000 0.254 0.000 0.913 210 Q CA 1.042 56.888 55.803 0.073 0.000 0.911 210 Q CB 0.811 29.541 28.738 -0.014 0.000 1.040 210 Q HN 0.873 nan 8.270 nan 0.000 0.521 211 G N -0.960 107.990 108.800 0.250 0.000 2.645 211 G HA2 0.561 4.497 3.960 -0.040 0.000 0.292 211 G HA3 0.561 4.497 3.960 -0.040 0.000 0.292 211 G C -1.926 173.071 174.900 0.162 0.000 1.415 211 G CA -0.798 44.475 45.100 0.288 0.000 0.785 211 G HN 0.070 nan 8.290 nan 0.000 0.483 212 L N 0.163 121.477 121.223 0.151 0.000 2.370 212 L HA 0.517 4.833 4.340 -0.040 0.000 0.266 212 L C 0.037 177.025 176.870 0.198 0.000 1.002 212 L CA -1.269 53.650 54.840 0.132 0.000 0.818 212 L CB 2.300 44.395 42.059 0.062 0.000 1.325 212 L HN 0.280 nan 8.230 nan 0.000 0.418 213 V N 1.525 121.566 119.914 0.212 0.000 2.540 213 V HA -0.011 4.085 4.120 -0.040 0.000 0.297 213 V C 0.797 176.890 176.094 -0.001 0.000 1.024 213 V CA 0.799 63.182 62.300 0.138 0.000 1.105 213 V CB 1.036 32.946 31.823 0.144 0.000 0.938 213 V HN 0.982 nan 8.190 nan 0.000 0.482 214 S N 5.006 120.607 115.700 -0.165 0.000 3.066 214 S HA 0.348 4.794 4.470 -0.040 0.000 0.235 214 S C -0.069 174.620 174.600 0.147 0.000 0.995 214 S CA 0.042 58.283 58.200 0.068 0.000 0.835 214 S CB 0.500 63.757 63.200 0.095 0.000 0.814 214 S HN 0.865 nan 8.310 nan 0.000 0.594 215 W N -0.348 120.782 121.300 -0.284 0.000 2.895 215 W HA 0.642 5.277 4.660 -0.042 0.000 0.377 215 W C -0.353 175.981 176.519 -0.309 0.000 1.191 215 W CA -0.466 56.720 57.345 -0.266 0.000 1.179 215 W CB 0.229 29.531 29.460 -0.264 0.000 1.469 215 W HN 0.525 nan 8.180 nan 0.000 0.577 216 G N -0.258 108.562 108.800 0.032 0.000 2.489 216 G HA2 0.244 4.180 3.960 -0.040 0.000 0.305 216 G HA3 0.244 4.180 3.960 -0.040 0.000 0.305 216 G C -1.929 173.073 174.900 0.171 0.000 1.311 216 G CA -0.739 44.277 45.100 -0.139 0.000 0.813 216 G HN 0.508 nan 8.290 nan 0.000 0.480 217 D N -1.047 119.488 120.400 0.226 0.000 2.383 217 D HA 0.502 5.118 4.640 -0.040 0.000 0.248 217 D C -1.344 175.119 176.300 0.271 0.000 1.170 217 D CA 0.177 54.363 54.000 0.310 0.000 0.977 217 D CB 1.563 42.560 40.800 0.329 0.000 1.120 217 D HN 0.233 nan 8.370 nan 0.000 0.481 218 Y N 0.542 120.909 120.300 0.113 0.000 2.421 218 Y HA 0.361 4.891 4.550 -0.034 0.000 0.339 218 Y C -2.311 173.625 175.900 0.061 0.000 0.996 218 Y CA -1.811 56.333 58.100 0.074 0.000 1.046 218 Y CB 1.672 40.170 38.460 0.064 0.000 1.226 218 Y HN 0.206 nan 8.280 nan 0.000 0.445 219 P HA 0.125 nan 4.420 nan 0.000 0.271 219 P C -0.926 176.234 177.300 -0.233 0.000 1.233 219 P CA -0.249 62.393 63.100 -0.763 0.000 0.789 219 P CB 0.496 31.859 31.700 -0.562 0.000 0.951 220 c N 3.001 121.515 118.600 -0.144 0.000 2.551 220 c HA 0.309 4.855 4.570 -0.040 0.000 0.378 220 c C 0.724 174.799 174.090 -0.025 0.000 1.101 220 c CA 0.176 56.499 56.329 -0.011 0.000 1.360 220 c CB -2.361 40.168 42.510 0.032 0.000 1.895 220 c HN 0.443 nan 8.230 nan 0.000 0.540 221 R N 2.331 122.830 120.500 -0.001 0.000 2.858 221 R HA 0.261 4.577 4.340 -0.040 0.000 0.252 221 R C -2.953 173.346 176.300 -0.002 0.000 1.063 221 R CA -0.909 55.186 56.100 -0.008 0.000 0.955 221 R CB 1.311 31.612 30.300 0.001 0.000 1.259 221 R HN 0.239 nan 8.270 nan 0.000 0.477 222 P HA -0.058 nan 4.420 nan 0.000 0.265 222 P C -0.786 176.504 177.300 -0.017 0.000 1.193 222 P CA 0.527 63.621 63.100 -0.010 0.000 0.765 222 P CB 0.327 32.019 31.700 -0.013 0.000 0.823 223 N N 0.093 118.784 118.700 -0.016 0.000 2.782 223 N HA -0.165 4.551 4.740 -0.040 0.000 0.251 223 N C -0.600 174.876 175.510 -0.057 0.000 1.101 223 N CA 0.199 53.230 53.050 -0.031 0.000 0.764 223 N CB -0.699 37.764 38.487 -0.040 0.000 1.122 223 N HN 0.461 nan 8.380 nan 0.000 0.561 224 R N 0.288 120.774 120.500 -0.025 0.000 2.415 224 R HA 0.362 4.678 4.340 -0.040 0.000 0.292 224 R C -2.411 173.934 176.300 0.075 0.000 1.295 224 R CA -1.629 54.464 56.100 -0.013 0.000 1.137 224 R CB 0.537 30.859 30.300 0.037 0.000 1.135 224 R HN 0.149 nan 8.270 nan 0.000 0.560 225 P HA 0.203 nan 4.420 nan 0.000 0.276 225 P C 0.253 177.605 177.300 0.087 0.000 1.244 225 P CA -0.302 62.866 63.100 0.113 0.000 0.801 225 P CB 1.125 32.893 31.700 0.113 0.000 1.006 226 G N 0.244 109.063 108.800 0.031 0.000 2.527 226 G HA2 0.415 4.351 3.960 -0.040 0.000 0.248 226 G HA3 0.415 4.351 3.960 -0.040 0.000 0.248 226 G C -0.633 173.951 174.900 -0.528 0.000 1.231 226 G CA -0.418 44.531 45.100 -0.253 0.000 0.838 226 G HN 0.358 nan 8.290 nan 0.000 0.570 227 V N 1.706 120.979 119.914 -1.067 0.000 2.417 227 V HA 0.441 4.537 4.120 -0.040 0.000 0.291 227 V C -0.946 174.363 176.094 -1.307 0.000 1.024 227 V CA -0.570 61.027 62.300 -1.172 0.000 0.861 227 V CB 0.722 31.367 31.823 -1.964 0.000 0.985 227 V HN 0.620 nan 8.190 nan 0.000 0.436 228 Y N 0.871 120.730 120.300 -0.734 0.000 2.524 228 Y HA 0.490 5.015 4.550 -0.042 0.000 0.344 228 Y C 0.859 176.428 175.900 -0.551 0.000 1.012 228 Y CA -0.971 56.718 58.100 -0.685 0.000 1.068 228 Y CB 1.630 39.517 38.460 -0.955 0.000 1.249 228 Y HN 0.506 nan 8.280 nan 0.000 0.468 229 T N 1.701 116.198 114.554 -0.094 0.000 2.853 229 T HA -0.017 4.309 4.350 -0.040 0.000 0.298 229 T C 0.137 174.956 174.700 0.197 0.000 0.978 229 T CA -0.214 61.921 62.100 0.058 0.000 1.152 229 T CB -0.188 68.715 68.868 0.059 0.000 0.914 229 T HN 0.393 nan 8.240 nan 0.000 0.539 230 N N 3.561 122.465 118.700 0.340 0.000 2.807 230 N HA 0.141 4.857 4.740 -0.040 0.000 0.259 230 N C 1.165 176.926 175.510 0.419 0.000 1.149 230 N CA -0.287 53.060 53.050 0.495 0.000 1.042 230 N CB -0.348 38.391 38.487 0.421 0.000 1.367 230 N HN 0.551 nan 8.380 nan 0.000 0.516 231 L N 0.884 122.342 121.223 0.392 0.000 2.187 231 L HA -0.236 4.080 4.340 -0.040 0.000 0.213 231 L C 2.362 179.382 176.870 0.250 0.000 1.100 231 L CA 0.764 55.830 54.840 0.377 0.000 0.765 231 L CB -0.770 41.440 42.059 0.252 0.000 0.904 231 L HN 0.650 nan 8.230 nan 0.000 0.437 232 c N -1.068 117.608 118.600 0.127 0.000 2.409 232 c HA -0.081 4.465 4.570 -0.040 0.000 0.288 232 c C 2.240 176.295 174.090 -0.058 0.000 1.395 232 c CA 0.013 56.354 56.329 0.020 0.000 1.792 232 c CB -0.847 41.655 42.510 -0.013 0.000 1.847 232 c HN 0.357 nan 8.230 nan 0.000 0.534 233 K N 0.212 120.514 120.400 -0.162 0.000 2.444 233 K HA 0.181 4.477 4.320 -0.040 0.000 0.193 233 K C 0.330 176.492 176.600 -0.731 0.000 1.024 233 K CA 0.546 56.538 56.287 -0.491 0.000 1.077 233 K CB -0.207 31.846 32.500 -0.745 0.000 0.833 233 K HN 0.663 nan 8.250 nan 0.000 0.517 234 F N 0.189 120.191 119.950 0.086 0.000 2.781 234 F HA 0.043 4.546 4.527 -0.040 0.000 0.322 234 F C 1.896 177.825 175.800 0.215 0.000 1.108 234 F CA -0.129 57.980 58.000 0.180 0.000 1.179 234 F CB -0.102 39.022 39.000 0.205 0.000 1.072 234 F HN -0.091 nan 8.300 nan 0.000 0.545 235 T N -1.603 113.078 114.554 0.211 0.000 2.665 235 T HA -0.268 4.058 4.350 -0.040 0.000 0.268 235 T C 1.923 176.687 174.700 0.107 0.000 1.035 235 T CA 1.630 63.806 62.100 0.127 0.000 1.151 235 T CB -0.268 68.620 68.868 0.033 0.000 0.862 235 T HN 0.240 nan 8.240 nan 0.000 0.438 236 K N -0.228 120.239 120.400 0.111 0.000 2.057 236 K HA -0.063 4.233 4.320 -0.040 0.000 0.207 236 K C 2.013 178.687 176.600 0.123 0.000 1.049 236 K CA 1.540 57.878 56.287 0.085 0.000 0.931 236 K CB -0.360 32.187 32.500 0.078 0.000 0.714 236 K HN 0.553 nan 8.250 nan 0.000 0.440 237 W N 1.867 123.210 121.300 0.071 0.000 2.381 237 W HA -0.103 4.533 4.660 -0.040 0.000 0.301 237 W C 1.547 178.067 176.519 0.002 0.000 1.205 237 W CA 1.189 58.578 57.345 0.074 0.000 1.285 237 W CB -0.201 29.395 29.460 0.226 0.000 1.133 237 W HN -0.095 nan 8.180 nan 0.000 0.521 238 I N 0.453 121.050 120.570 0.046 0.000 2.127 238 I HA -0.366 3.780 4.170 -0.040 0.000 0.241 238 I C 2.495 178.350 176.117 -0.436 0.000 1.075 238 I CA 1.691 62.826 61.300 -0.274 0.000 1.334 238 I CB -0.778 37.232 38.000 0.018 0.000 1.040 238 I HN 0.022 nan 8.210 nan 0.000 0.405 239 Q N 0.496 120.143 119.800 -0.255 0.000 2.119 239 Q HA -0.212 4.104 4.340 -0.040 0.000 0.201 239 Q C 2.051 177.859 176.000 -0.320 0.000 0.972 239 Q CA 1.511 57.153 55.803 -0.270 0.000 0.847 239 Q CB -0.243 28.410 28.738 -0.142 0.000 0.903 239 Q HN 0.425 nan 8.270 nan 0.000 0.433 240 E N -1.145 118.882 120.200 -0.287 0.000 2.106 240 E HA -0.135 4.191 4.350 -0.040 0.000 0.192 240 E C 1.315 177.682 176.600 -0.390 0.000 0.984 240 E CA 1.442 57.682 56.400 -0.266 0.000 0.806 240 E CB 0.206 29.802 29.700 -0.173 0.000 0.750 240 E HN 0.338 nan 8.360 nan 0.000 0.458 241 T N 1.233 115.412 114.554 -0.625 0.000 2.821 241 T HA -0.061 4.265 4.350 -0.040 0.000 0.267 241 T C 1.934 176.186 174.700 -0.746 0.000 1.046 241 T CA 0.939 62.608 62.100 -0.719 0.000 1.139 241 T CB -0.081 68.099 68.868 -1.146 0.000 0.871 241 T HN 0.170 nan 8.240 nan 0.000 0.454 242 I N 0.852 120.862 120.570 -0.934 0.000 2.252 242 I HA -0.179 3.966 4.170 -0.040 0.000 0.245 242 I C 2.863 178.630 176.117 -0.584 0.000 1.102 242 I CA 1.296 61.882 61.300 -1.190 0.000 1.385 242 I CB -0.345 36.902 38.000 -1.254 0.000 1.064 242 I HN 0.262 nan 8.210 nan 0.000 0.414 243 Q N 0.423 119.981 119.800 -0.403 0.000 2.119 243 Q HA -0.159 4.157 4.340 -0.040 0.000 0.201 243 Q C 2.310 178.224 176.000 -0.142 0.000 0.972 243 Q CA 1.554 57.230 55.803 -0.213 0.000 0.847 243 Q CB -0.170 28.469 28.738 -0.165 0.000 0.903 243 Q HN 0.562 nan 8.270 nan 0.000 0.433 244 A N 0.831 123.547 122.820 -0.173 0.000 2.216 244 A HA -0.084 4.212 4.320 -0.040 0.000 0.214 244 A C 0.977 178.540 177.584 -0.035 0.000 1.160 244 A CA 0.802 52.780 52.037 -0.099 0.000 0.725 244 A CB 0.034 18.964 19.000 -0.117 0.000 0.784 244 A HN 0.293 nan 8.150 nan 0.000 0.472 245 N N -0.122 118.573 118.700 -0.008 0.000 2.433 245 N HA 0.164 4.880 4.740 -0.040 0.000 0.270 245 N C -0.734 174.903 175.510 0.212 0.000 1.354 245 N CA 0.060 53.199 53.050 0.149 0.000 0.889 245 N CB 0.932 39.627 38.487 0.347 0.000 1.285 245 N HN 0.209 nan 8.380 nan 0.000 0.503 246 S N 0.000 115.766 115.700 0.110 0.000 2.498 246 S HA 0.000 4.446 4.470 -0.040 0.000 0.327 246 S CA 0.000 58.276 58.200 0.126 0.000 1.107 246 S CB 0.000 63.249 63.200 0.081 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517