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 3ak2_1_D DATA FIRST_RESID 2 DATA SEQUENCE VSFKRYELPP LPYNYNALEP YIIEEIMKLH HQKHHNTYVK GANAALEKIE DATA SEQUENCE KHLKGEIQID VRAVMRDFSF NYAGHIMHTI FWPNMAPPGK GGGTPGGRVA DATA SEQUENCE DLIEKQFGGF EKFKALFSAA AKTVEGVGWG VLAFDPLTEE LRILQVEKHN DATA SEQUENCE VLMTAGLVPI LVIDVWEHAY YLQYKNDRGS YVENWWNVVN WDDVEKRLEQ DATA SEQUENCE ALNNAKPLY 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.102 176.094 0.014 0.000 1.182 2 V CA 0.000 62.302 62.300 0.003 0.000 1.235 2 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 3 S N 4.121 119.813 115.700 -0.014 0.000 2.549 3 S HA 0.422 4.901 4.470 0.016 0.000 0.286 3 S C 0.168 174.726 174.600 -0.069 0.000 1.314 3 S CA -0.349 57.833 58.200 -0.030 0.000 1.062 3 S CB -0.033 63.093 63.200 -0.122 0.000 0.865 3 S HN 1.029 nan 8.310 nan 0.000 0.498 4 F N 3.411 123.345 119.950 -0.027 0.000 2.628 4 F HA 0.270 4.806 4.527 0.016 0.000 0.362 4 F C 0.462 176.220 175.800 -0.070 0.000 1.148 4 F CA -0.567 57.405 58.000 -0.047 0.000 1.352 4 F CB 0.288 39.261 39.000 -0.044 0.000 1.081 4 F HN 0.494 nan 8.300 nan 0.000 0.605 5 K N 3.233 123.617 120.400 -0.026 0.000 2.349 5 K HA 0.199 4.528 4.320 0.016 0.000 0.288 5 K C -0.225 176.285 176.600 -0.149 0.000 1.058 5 K CA -0.576 55.631 56.287 -0.132 0.000 0.953 5 K CB 0.415 32.876 32.500 -0.065 0.000 0.997 5 K HN 0.689 nan 8.250 nan 0.000 0.477 6 R N 2.825 123.189 120.500 -0.227 0.000 2.543 6 R HA 0.082 4.432 4.340 0.016 0.000 0.277 6 R C -0.748 175.491 176.300 -0.103 0.000 1.074 6 R CA 0.181 56.222 56.100 -0.098 0.000 1.076 6 R CB 0.148 30.392 30.300 -0.093 0.000 0.993 6 R HN 0.428 nan 8.270 nan 0.000 0.459 7 Y N 0.940 121.361 120.300 0.202 0.000 2.397 7 Y HA 0.160 4.720 4.550 0.017 0.000 0.335 7 Y C 0.708 176.592 175.900 -0.026 0.000 1.213 7 Y CA 0.337 58.492 58.100 0.092 0.000 1.391 7 Y CB 0.764 39.216 38.460 -0.014 0.000 1.293 7 Y HN 0.393 nan 8.280 nan 0.000 0.557 8 E N 1.658 121.932 120.200 0.124 0.000 2.317 8 E HA 0.293 4.652 4.350 0.016 0.000 0.270 8 E C -1.627 174.971 176.600 -0.003 0.000 0.885 8 E CA -1.316 55.105 56.400 0.034 0.000 0.760 8 E CB 2.507 32.244 29.700 0.062 0.000 1.227 8 E HN 0.384 nan 8.360 nan 0.000 0.434 9 L N 4.857 126.023 121.223 -0.094 0.000 2.433 9 L HA 0.217 4.567 4.340 0.016 0.000 0.275 9 L C -2.186 174.676 176.870 -0.014 0.000 1.128 9 L CA -0.949 53.789 54.840 -0.170 0.000 0.875 9 L CB 0.126 42.018 42.059 -0.278 0.000 1.171 9 L HN 0.322 nan 8.230 nan 0.000 0.463 10 P HA 0.338 nan 4.420 nan 0.000 0.278 10 P C -2.794 174.592 177.300 0.144 0.000 1.238 10 P CA -1.504 61.678 63.100 0.136 0.000 0.794 10 P CB 0.219 32.050 31.700 0.218 0.000 0.955 11 P HA 0.154 nan 4.420 nan 0.000 0.272 11 P C 0.090 177.197 177.300 -0.321 0.000 1.230 11 P CA -0.142 62.901 63.100 -0.095 0.000 0.788 11 P CB 0.746 32.379 31.700 -0.113 0.000 0.949 12 L N 2.640 123.442 121.223 -0.702 0.000 2.452 12 L HA 0.098 4.447 4.340 0.016 0.000 0.267 12 L C -1.037 175.418 176.870 -0.691 0.000 1.188 12 L CA -1.436 52.871 54.840 -0.888 0.000 0.821 12 L CB -0.153 41.202 42.059 -1.173 0.000 1.102 12 L HN 0.298 nan 8.230 nan 0.000 0.470 13 P HA 0.009 nan 4.420 nan 0.000 0.245 13 P C -1.303 175.771 177.300 -0.377 0.000 1.212 13 P CA 0.763 63.568 63.100 -0.492 0.000 0.774 13 P CB 0.074 31.589 31.700 -0.308 0.000 0.999 14 Y N -3.930 116.269 120.300 -0.168 0.000 2.689 14 Y HA 0.405 4.966 4.550 0.018 0.000 0.333 14 Y C -0.286 175.474 175.900 -0.233 0.000 1.208 14 Y CA -2.090 55.921 58.100 -0.147 0.000 1.055 14 Y CB -0.090 38.317 38.460 -0.089 0.000 1.304 14 Y HN -0.352 nan 8.280 nan 0.000 0.455 15 N N -0.015 118.723 118.700 0.063 0.000 2.415 15 N HA 0.017 4.766 4.740 0.016 0.000 0.248 15 N C -0.139 175.388 175.510 0.030 0.000 1.271 15 N CA -0.308 52.711 53.050 -0.050 0.000 0.913 15 N CB 0.484 38.978 38.487 0.013 0.000 1.129 15 N HN 0.608 nan 8.380 nan 0.000 0.444 16 Y N 0.609 120.949 120.300 0.066 0.000 2.315 16 Y HA -0.156 4.402 4.550 0.015 0.000 0.288 16 Y C 1.938 177.894 175.900 0.095 0.000 1.154 16 Y CA 0.996 59.141 58.100 0.074 0.000 1.229 16 Y CB -0.338 38.150 38.460 0.046 0.000 0.980 16 Y HN 0.619 nan 8.280 nan 0.000 0.540 17 N N -0.377 118.449 118.700 0.210 0.000 2.336 17 N HA 0.116 4.866 4.740 0.016 0.000 0.189 17 N C 1.285 176.845 175.510 0.083 0.000 1.113 17 N CA 0.728 53.860 53.050 0.136 0.000 0.858 17 N CB -0.493 38.055 38.487 0.103 0.000 0.970 17 N HN 0.147 nan 8.380 nan 0.000 0.471 18 A N 0.373 123.232 122.820 0.065 0.000 2.119 18 A HA 0.152 4.482 4.320 0.016 0.000 0.217 18 A C 1.764 179.298 177.584 -0.083 0.000 1.153 18 A CA 0.474 52.502 52.037 -0.016 0.000 0.692 18 A CB -0.385 18.601 19.000 -0.023 0.000 0.799 18 A HN 0.326 nan 8.150 nan 0.000 0.458 19 L N -0.171 121.019 121.223 -0.054 0.000 2.667 19 L HA 0.154 4.504 4.340 0.016 0.000 0.232 19 L C 0.077 177.023 176.870 0.127 0.000 1.138 19 L CA -0.249 54.589 54.840 -0.003 0.000 0.921 19 L CB -0.148 41.904 42.059 -0.012 0.000 1.180 19 L HN 0.350 nan 8.230 nan 0.000 0.487 20 E N 2.090 122.334 120.200 0.074 0.000 2.383 20 E HA 0.040 4.399 4.350 0.016 0.000 0.264 20 E C -1.384 175.169 176.600 -0.077 0.000 1.050 20 E CA -1.318 55.096 56.400 0.023 0.000 0.896 20 E CB 0.835 30.546 29.700 0.017 0.000 0.982 20 E HN 0.001 nan 8.360 nan 0.000 0.424 21 P HA -0.044 nan 4.420 nan 0.000 0.255 21 P C 0.300 177.488 177.300 -0.186 0.000 1.248 21 P CA 0.722 63.668 63.100 -0.256 0.000 0.807 21 P CB 0.136 31.639 31.700 -0.328 0.000 1.150 22 Y N 0.701 121.094 120.300 0.156 0.000 2.263 22 Y HA 0.075 4.632 4.550 0.011 0.000 0.292 22 Y C 1.558 177.689 175.900 0.386 0.000 1.130 22 Y CA 0.568 58.822 58.100 0.257 0.000 1.179 22 Y CB -0.140 38.432 38.460 0.186 0.000 0.998 22 Y HN -0.170 nan 8.280 nan 0.000 0.532 23 I N 1.378 122.211 120.570 0.437 0.000 2.468 23 I HA 0.232 4.412 4.170 0.016 0.000 0.285 23 I C -0.525 175.764 176.117 0.287 0.000 1.039 23 I CA -1.145 60.421 61.300 0.444 0.000 1.074 23 I CB 1.698 40.011 38.000 0.520 0.000 1.228 23 I HN -0.033 nan 8.210 nan 0.000 0.436 24 I N 1.753 122.459 120.570 0.228 0.000 2.836 24 I HA 0.184 4.363 4.170 0.016 0.000 0.285 24 I C 1.246 177.466 176.117 0.171 0.000 1.174 24 I CA -0.104 61.285 61.300 0.147 0.000 1.405 24 I CB 0.798 38.849 38.000 0.085 0.000 1.385 24 I HN 0.773 nan 8.210 nan 0.000 0.594 25 E N 2.434 122.715 120.200 0.134 0.000 2.097 25 E HA -0.295 4.065 4.350 0.016 0.000 0.196 25 E C 1.830 178.493 176.600 0.105 0.000 1.000 25 E CA 2.011 58.497 56.400 0.142 0.000 0.804 25 E CB 0.034 29.801 29.700 0.111 0.000 0.740 25 E HN 0.885 nan 8.360 nan 0.000 0.454 26 E N 0.235 120.481 120.200 0.078 0.000 2.110 26 E HA -0.201 4.159 4.350 0.016 0.000 0.193 26 E C 2.173 178.828 176.600 0.092 0.000 0.988 26 E CA 1.142 57.572 56.400 0.050 0.000 0.804 26 E CB -0.081 29.645 29.700 0.043 0.000 0.745 26 E HN 0.351 nan 8.360 nan 0.000 0.458 27 I N 0.530 121.195 120.570 0.158 0.000 2.142 27 I HA -0.304 3.876 4.170 0.016 0.000 0.240 27 I C 2.507 178.827 176.117 0.338 0.000 1.078 27 I CA 0.833 62.275 61.300 0.236 0.000 1.343 27 I CB -0.276 37.887 38.000 0.271 0.000 1.046 27 I HN 0.253 nan 8.210 nan 0.000 0.405 28 M N 0.520 120.328 119.600 0.348 0.000 2.108 28 M HA -0.217 4.272 4.480 0.016 0.000 0.261 28 M C 2.197 178.647 176.300 0.250 0.000 1.066 28 M CA 1.790 57.338 55.300 0.413 0.000 1.107 28 M CB -1.210 31.650 32.600 0.432 0.000 1.356 28 M HN 0.200 nan 8.290 nan 0.000 0.406 29 K N 0.222 120.581 120.400 -0.070 0.000 2.002 29 K HA -0.085 4.244 4.320 0.016 0.000 0.209 29 K C 2.145 178.666 176.600 -0.130 0.000 1.048 29 K CA 1.142 57.130 56.287 -0.498 0.000 0.930 29 K CB -0.379 31.807 32.500 -0.525 0.000 0.714 29 K HN 0.283 nan 8.250 nan 0.000 0.438 30 L N -0.141 121.092 121.223 0.015 0.000 2.046 30 L HA -0.217 4.132 4.340 0.016 0.000 0.208 30 L C 2.595 179.607 176.870 0.238 0.000 1.077 30 L CA 1.382 56.262 54.840 0.066 0.000 0.747 30 L CB -0.564 41.552 42.059 0.095 0.000 0.896 30 L HN 0.372 nan 8.230 nan 0.000 0.432 31 H N -1.450 117.803 119.070 0.305 0.000 2.353 31 H HA -0.230 4.335 4.556 0.015 0.000 0.300 31 H C 2.434 178.074 175.328 0.521 0.000 1.090 31 H CA 1.743 58.092 56.048 0.502 0.000 1.327 31 H CB 0.223 30.417 29.762 0.720 0.000 1.383 31 H HN 0.369 nan 8.280 nan 0.000 0.508 32 H N 0.139 119.413 119.070 0.340 0.000 2.317 32 H HA -0.059 4.507 4.556 0.016 0.000 0.304 32 H C 2.008 177.395 175.328 0.098 0.000 1.067 32 H CA 1.264 57.402 56.048 0.150 0.000 1.352 32 H CB 0.365 30.075 29.762 -0.086 0.000 1.398 32 H HN 0.483 nan 8.280 nan 0.000 0.510 33 Q N -0.221 119.552 119.800 -0.045 0.000 2.187 33 Q HA -0.059 4.291 4.340 0.016 0.000 0.199 33 Q C 2.017 177.908 176.000 -0.181 0.000 0.957 33 Q CA 0.759 56.459 55.803 -0.172 0.000 0.857 33 Q CB 0.473 29.140 28.738 -0.119 0.000 0.929 33 Q HN 0.289 nan 8.270 nan 0.000 0.453 34 K N -0.527 119.768 120.400 -0.176 0.000 2.214 34 K HA 0.075 4.404 4.320 0.016 0.000 0.210 34 K C 1.950 178.311 176.600 -0.398 0.000 1.036 34 K CA 0.788 56.889 56.287 -0.310 0.000 0.958 34 K CB -0.447 31.799 32.500 -0.423 0.000 0.973 34 K HN 0.238 nan 8.250 nan 0.000 0.466 35 H N 0.357 119.292 119.070 -0.224 0.000 2.276 35 H HA -0.074 4.494 4.556 0.019 0.000 0.301 35 H C 2.251 177.179 175.328 -0.665 0.000 1.073 35 H CA 1.632 57.395 56.048 -0.474 0.000 1.311 35 H CB -0.405 29.080 29.762 -0.461 0.000 1.379 35 H HN 0.438 nan 8.280 nan 0.000 0.494 36 H N 0.584 119.504 119.070 -0.251 0.000 2.352 36 H HA -0.153 4.413 4.556 0.017 0.000 0.299 36 H C 2.318 177.517 175.328 -0.216 0.000 1.097 36 H CA 1.068 57.001 56.048 -0.191 0.000 1.311 36 H CB 0.278 30.164 29.762 0.207 0.000 1.377 36 H HN 0.163 nan 8.280 nan 0.000 0.504 37 N N -0.412 118.191 118.700 -0.161 0.000 2.149 37 N HA -0.129 4.620 4.740 0.016 0.000 0.188 37 N C 1.738 177.131 175.510 -0.194 0.000 1.019 37 N CA 1.875 54.794 53.050 -0.218 0.000 0.857 37 N CB -0.251 38.098 38.487 -0.229 0.000 0.997 37 N HN 0.253 nan 8.380 nan 0.000 0.426 38 T N -0.477 113.900 114.554 -0.296 0.000 2.788 38 T HA -0.113 4.247 4.350 0.016 0.000 0.268 38 T C 1.130 175.742 174.700 -0.147 0.000 1.044 38 T CA 1.241 63.185 62.100 -0.261 0.000 1.139 38 T CB -0.375 68.284 68.868 -0.349 0.000 0.867 38 T HN 0.294 nan 8.240 nan 0.000 0.454 39 Y N 0.929 121.229 120.300 -0.001 0.000 2.242 39 Y HA 0.004 4.563 4.550 0.015 0.000 0.291 39 Y C 2.544 178.408 175.900 -0.060 0.000 1.137 39 Y CA -0.486 57.593 58.100 -0.035 0.000 1.181 39 Y CB -1.363 37.003 38.460 -0.157 0.000 0.989 39 Y HN 0.013 nan 8.280 nan 0.000 0.527 40 V N 0.554 120.483 119.914 0.026 0.000 2.255 40 V HA -0.318 3.811 4.120 0.016 0.000 0.247 40 V C 2.243 178.343 176.094 0.010 0.000 1.051 40 V CA 2.071 64.293 62.300 -0.130 0.000 1.018 40 V CB -0.612 31.069 31.823 -0.236 0.000 0.641 40 V HN 0.356 nan 8.190 nan 0.000 0.445 41 K N 0.178 120.586 120.400 0.013 0.000 2.057 41 K HA -0.126 4.204 4.320 0.016 0.000 0.207 41 K C 2.251 178.917 176.600 0.111 0.000 1.049 41 K CA 1.518 57.839 56.287 0.056 0.000 0.931 41 K CB -0.667 31.843 32.500 0.016 0.000 0.714 41 K HN 0.569 nan 8.250 nan 0.000 0.440 42 G N 1.062 109.937 108.800 0.126 0.000 2.408 42 G HA2 -0.228 3.742 3.960 0.016 0.000 0.217 42 G HA3 -0.228 3.742 3.960 0.016 0.000 0.217 42 G C 1.613 176.629 174.900 0.193 0.000 1.150 42 G CA 0.885 46.090 45.100 0.175 0.000 0.776 42 G HN 0.347 nan 8.290 nan 0.000 0.542 43 A N 1.344 124.268 122.820 0.173 0.000 1.873 43 A HA -0.068 4.261 4.320 0.016 0.000 0.215 43 A C 2.293 180.093 177.584 0.359 0.000 1.186 43 A CA 1.793 53.962 52.037 0.218 0.000 0.616 43 A CB -0.438 18.570 19.000 0.014 0.000 0.823 43 A HN 0.325 nan 8.150 nan 0.000 0.442 44 N N 0.596 119.512 118.700 0.358 0.000 2.120 44 N HA -0.118 4.632 4.740 0.016 0.000 0.188 44 N C 1.879 177.527 175.510 0.230 0.000 1.024 44 N CA 1.595 54.868 53.050 0.373 0.000 0.852 44 N CB -0.607 38.112 38.487 0.387 0.000 1.003 44 N HN 0.467 nan 8.380 nan 0.000 0.424 45 A N 0.932 123.866 122.820 0.190 0.000 1.933 45 A HA 0.022 4.351 4.320 0.016 0.000 0.218 45 A C 2.362 180.009 177.584 0.106 0.000 1.175 45 A CA 1.885 54.008 52.037 0.144 0.000 0.628 45 A CB -0.738 18.338 19.000 0.126 0.000 0.814 45 A HN 0.323 nan 8.150 nan 0.000 0.444 46 A N -0.265 122.632 122.820 0.128 0.000 1.898 46 A HA -0.006 4.323 4.320 0.016 0.000 0.216 46 A C 2.130 179.701 177.584 -0.022 0.000 1.181 46 A CA 1.428 53.531 52.037 0.110 0.000 0.620 46 A CB -0.552 18.593 19.000 0.243 0.000 0.819 46 A HN 0.469 nan 8.150 nan 0.000 0.442 47 L N -0.502 120.625 121.223 -0.160 0.000 2.141 47 L HA -0.136 4.214 4.340 0.016 0.000 0.209 47 L C 2.518 179.124 176.870 -0.440 0.000 1.094 47 L CA 0.930 55.431 54.840 -0.563 0.000 0.763 47 L CB -0.533 40.748 42.059 -1.296 0.000 0.908 47 L HN 0.392 nan 8.230 nan 0.000 0.437 48 E N 0.663 120.786 120.200 -0.129 0.000 2.077 48 E HA -0.211 4.149 4.350 0.016 0.000 0.193 48 E C 2.100 178.750 176.600 0.083 0.000 0.989 48 E CA 1.121 57.611 56.400 0.150 0.000 0.800 48 E CB -0.061 29.765 29.700 0.210 0.000 0.746 48 E HN 0.504 nan 8.360 nan 0.000 0.452 49 K N 0.536 120.961 120.400 0.041 0.000 2.057 49 K HA -0.052 4.278 4.320 0.016 0.000 0.207 49 K C 2.338 178.962 176.600 0.040 0.000 1.049 49 K CA 0.883 57.197 56.287 0.044 0.000 0.931 49 K CB -0.162 32.358 32.500 0.034 0.000 0.714 49 K HN 0.084 nan 8.250 nan 0.000 0.440 50 I N 1.128 121.688 120.570 -0.017 0.000 2.208 50 I HA -0.288 3.892 4.170 0.016 0.000 0.245 50 I C 2.595 178.748 176.117 0.060 0.000 1.097 50 I CA 1.296 62.586 61.300 -0.016 0.000 1.363 50 I CB -0.224 37.704 38.000 -0.118 0.000 1.051 50 I HN 0.300 nan 8.210 nan 0.000 0.413 51 E N 1.457 121.691 120.200 0.055 0.000 2.051 51 E HA -0.247 4.113 4.350 0.016 0.000 0.192 51 E C 2.148 178.807 176.600 0.098 0.000 0.991 51 E CA 1.282 57.746 56.400 0.105 0.000 0.799 51 E CB 0.108 29.921 29.700 0.190 0.000 0.748 51 E HN 0.381 nan 8.360 nan 0.000 0.449 52 K N -0.676 119.784 120.400 0.100 0.000 2.103 52 K HA -0.219 4.110 4.320 0.016 0.000 0.207 52 K C 2.194 178.844 176.600 0.084 0.000 1.048 52 K CA 1.559 57.895 56.287 0.083 0.000 0.930 52 K CB -0.303 32.245 32.500 0.080 0.000 0.716 52 K HN 0.275 nan 8.250 nan 0.000 0.444 53 H N 0.930 120.009 119.070 0.015 0.000 2.326 53 H HA -0.012 4.554 4.556 0.016 0.000 0.301 53 H C 1.822 177.154 175.328 0.006 0.000 1.081 53 H CA 1.441 57.493 56.048 0.007 0.000 1.334 53 H CB -0.065 29.696 29.762 -0.001 0.000 1.385 53 H HN 0.020 nan 8.280 nan 0.000 0.504 54 L N 0.141 121.392 121.223 0.047 0.000 2.131 54 L HA -0.132 4.218 4.340 0.016 0.000 0.210 54 L C 2.069 178.913 176.870 -0.043 0.000 1.092 54 L CA 1.383 56.218 54.840 -0.009 0.000 0.759 54 L CB -0.216 41.872 42.059 0.048 0.000 0.903 54 L HN 0.256 nan 8.230 nan 0.000 0.435 55 K N -0.095 120.294 120.400 -0.018 0.000 2.525 55 K HA 0.081 4.411 4.320 0.016 0.000 0.192 55 K C 1.264 177.838 176.600 -0.043 0.000 1.029 55 K CA 0.568 56.845 56.287 -0.017 0.000 1.029 55 K CB 0.089 32.595 32.500 0.009 0.000 0.814 55 K HN 0.395 nan 8.250 nan 0.000 0.503 56 G N 1.641 110.386 108.800 -0.092 0.000 2.148 56 G HA2 -0.323 3.647 3.960 0.016 0.000 0.254 56 G HA3 -0.323 3.647 3.960 0.016 0.000 0.254 56 G C 0.559 175.424 174.900 -0.059 0.000 0.981 56 G CA 0.709 45.744 45.100 -0.108 0.000 0.670 56 G HN 0.464 nan 8.290 nan 0.000 0.528 57 E N -0.512 119.671 120.200 -0.028 0.000 2.112 57 E HA 0.232 4.591 4.350 0.016 0.000 0.190 57 E C 1.567 178.174 176.600 0.012 0.000 0.979 57 E CA 1.144 57.543 56.400 -0.001 0.000 0.814 57 E CB 0.163 29.871 29.700 0.014 0.000 0.762 57 E HN 0.899 nan 8.360 nan 0.000 0.460 58 I N -1.983 118.604 120.570 0.028 0.000 2.934 58 I HA 0.455 4.635 4.170 0.016 0.000 0.306 58 I C -1.007 175.173 176.117 0.105 0.000 1.110 58 I CA -1.470 59.864 61.300 0.057 0.000 1.019 58 I CB 1.939 39.979 38.000 0.068 0.000 1.227 58 I HN -0.304 nan 8.210 nan 0.000 0.434 59 Q N 4.677 124.550 119.800 0.122 0.000 2.271 59 Q HA 0.548 4.898 4.340 0.016 0.000 0.258 59 Q C -0.963 175.135 176.000 0.162 0.000 0.936 59 Q CA -0.657 55.274 55.803 0.213 0.000 0.909 59 Q CB 1.447 30.260 28.738 0.125 0.000 1.253 59 Q HN 0.701 nan 8.270 nan 0.000 0.440 60 I N 0.323 120.978 120.570 0.143 0.000 2.863 60 I HA 0.549 4.729 4.170 0.016 0.000 0.311 60 I C -0.617 175.466 176.117 -0.058 0.000 1.026 60 I CA -0.762 60.534 61.300 -0.007 0.000 1.077 60 I CB 1.820 39.783 38.000 -0.062 0.000 1.262 60 I HN 0.688 nan 8.210 nan 0.000 0.461 61 D N 3.598 123.976 120.400 -0.038 0.000 2.374 61 D HA 0.160 4.810 4.640 0.016 0.000 0.240 61 D C 1.060 177.321 176.300 -0.065 0.000 1.229 61 D CA -0.141 53.837 54.000 -0.037 0.000 0.895 61 D CB 1.015 41.808 40.800 -0.011 0.000 1.046 61 D HN 0.391 nan 8.370 nan 0.000 0.498 62 V N 5.393 125.249 119.914 -0.097 0.000 2.332 62 V HA -0.235 3.895 4.120 0.016 0.000 0.248 62 V C 2.641 178.705 176.094 -0.050 0.000 1.055 62 V CA 2.031 64.262 62.300 -0.115 0.000 1.038 62 V CB -0.554 31.193 31.823 -0.126 0.000 0.651 62 V HN 0.604 nan 8.190 nan 0.000 0.450 63 R N 0.339 120.824 120.500 -0.025 0.000 2.083 63 R HA -0.195 4.155 4.340 0.016 0.000 0.237 63 R C 2.285 178.595 176.300 0.016 0.000 1.137 63 R CA 1.902 58.002 56.100 0.000 0.000 0.951 63 R CB -0.516 29.786 30.300 0.003 0.000 0.851 63 R HN 0.468 nan 8.270 nan 0.000 0.434 64 A N 0.243 123.069 122.820 0.009 0.000 1.877 64 A HA -0.104 4.226 4.320 0.016 0.000 0.216 64 A C 2.287 179.895 177.584 0.040 0.000 1.186 64 A CA 1.720 53.770 52.037 0.022 0.000 0.620 64 A CB -0.564 18.444 19.000 0.014 0.000 0.822 64 A HN 0.250 nan 8.150 nan 0.000 0.443 65 V N -0.290 119.639 119.914 0.025 0.000 2.427 65 V HA -0.262 3.867 4.120 0.016 0.000 0.248 65 V C 2.583 178.733 176.094 0.093 0.000 1.051 65 V CA 2.091 64.418 62.300 0.045 0.000 1.048 65 V CB -0.691 31.130 31.823 -0.003 0.000 0.666 65 V HN 0.557 nan 8.190 nan 0.000 0.456 66 M N -0.878 118.766 119.600 0.072 0.000 2.254 66 M HA -0.113 4.377 4.480 0.016 0.000 0.265 66 M C 2.413 178.826 176.300 0.188 0.000 1.066 66 M CA 1.588 56.967 55.300 0.132 0.000 1.123 66 M CB -0.360 32.280 32.600 0.066 0.000 1.388 66 M HN 0.171 nan 8.290 nan 0.000 0.425 67 R N 0.404 120.982 120.500 0.131 0.000 2.081 67 R HA -0.144 4.205 4.340 0.016 0.000 0.235 67 R C 1.682 178.090 176.300 0.181 0.000 1.131 67 R CA 1.451 57.632 56.100 0.135 0.000 0.960 67 R CB -0.356 29.994 30.300 0.084 0.000 0.856 67 R HN 0.340 nan 8.270 nan 0.000 0.436 68 D N 0.070 120.575 120.400 0.176 0.000 2.097 68 D HA -0.188 4.461 4.640 0.016 0.000 0.195 68 D C 1.547 178.006 176.300 0.265 0.000 0.989 68 D CA 1.053 55.181 54.000 0.213 0.000 0.827 68 D CB -0.316 40.587 40.800 0.171 0.000 0.966 68 D HN 0.126 nan 8.370 nan 0.000 0.456 69 F N 1.317 121.341 119.950 0.124 0.000 2.095 69 F HA -0.256 4.281 4.527 0.018 0.000 0.298 69 F C 2.581 178.471 175.800 0.151 0.000 1.104 69 F CA 1.869 59.937 58.000 0.113 0.000 1.232 69 F CB -0.287 38.739 39.000 0.044 0.000 0.987 69 F HN -0.112 nan 8.300 nan 0.000 0.475 70 S N 0.080 115.820 115.700 0.067 0.000 2.359 70 S HA -0.320 4.160 4.470 0.016 0.000 0.223 70 S C 2.080 176.692 174.600 0.020 0.000 1.039 70 S CA 1.802 59.999 58.200 -0.005 0.000 1.042 70 S CB -1.114 62.169 63.200 0.138 0.000 0.915 70 S HN 0.531 nan 8.310 nan 0.000 0.439 71 F N 2.745 122.705 119.950 0.015 0.000 2.102 71 F HA -0.034 4.502 4.527 0.015 0.000 0.298 71 F C 2.240 178.058 175.800 0.029 0.000 1.105 71 F CA 2.005 60.053 58.000 0.080 0.000 1.239 71 F CB -0.552 38.531 39.000 0.139 0.000 0.991 71 F HN 0.277 nan 8.300 nan 0.000 0.474 72 N N -0.764 117.957 118.700 0.035 0.000 2.207 72 N HA -0.204 4.546 4.740 0.016 0.000 0.182 72 N C 1.869 177.219 175.510 -0.267 0.000 1.020 72 N CA 1.339 54.344 53.050 -0.074 0.000 0.858 72 N CB -0.855 37.742 38.487 0.182 0.000 0.991 72 N HN 0.441 nan 8.380 nan 0.000 0.427 73 Y N 2.153 122.139 120.300 -0.524 0.000 2.128 73 Y HA -0.212 4.348 4.550 0.017 0.000 0.284 73 Y C 2.413 178.013 175.900 -0.501 0.000 1.154 73 Y CA 1.922 59.624 58.100 -0.664 0.000 1.149 73 Y CB -0.372 37.390 38.460 -1.163 0.000 0.976 73 Y HN 0.055 nan 8.280 nan 0.000 0.505 74 A N 0.219 122.825 122.820 -0.356 0.000 1.902 74 A HA -0.120 4.210 4.320 0.016 0.000 0.217 74 A C 2.485 179.636 177.584 -0.722 0.000 1.181 74 A CA 1.770 53.561 52.037 -0.409 0.000 0.623 74 A CB -1.773 17.106 19.000 -0.202 0.000 0.818 74 A HN 0.622 nan 8.150 nan 0.000 0.443 75 G N -1.067 107.115 108.800 -1.029 0.000 2.446 75 G HA2 -0.344 3.626 3.960 0.016 0.000 0.217 75 G HA3 -0.344 3.626 3.960 0.016 0.000 0.217 75 G C 1.538 176.007 174.900 -0.718 0.000 1.168 75 G CA 1.599 45.698 45.100 -1.668 0.000 0.771 75 G HN 0.731 nan 8.290 nan 0.000 0.551 76 H N 0.554 119.288 119.070 -0.561 0.000 2.293 76 H HA 0.038 4.603 4.556 0.016 0.000 0.300 76 H C 2.355 177.454 175.328 -0.383 0.000 1.082 76 H CA 1.662 57.536 56.048 -0.290 0.000 1.308 76 H CB -0.463 29.108 29.762 -0.318 0.000 1.375 76 H HN 0.288 nan 8.280 nan 0.000 0.495 77 I N -0.569 119.515 120.570 -0.810 0.000 2.315 77 I HA -0.258 3.922 4.170 0.016 0.000 0.248 77 I C 1.661 177.410 176.117 -0.614 0.000 1.117 77 I CA 1.087 61.936 61.300 -0.751 0.000 1.404 77 I CB -0.041 37.526 38.000 -0.722 0.000 1.071 77 I HN 0.283 nan 8.210 nan 0.000 0.419 78 M N -0.305 118.841 119.600 -0.756 0.000 2.117 78 M HA -0.228 4.261 4.480 0.016 0.000 0.262 78 M C 2.239 178.001 176.300 -0.896 0.000 1.065 78 M CA 1.895 56.568 55.300 -1.045 0.000 1.114 78 M CB -1.824 29.700 32.600 -1.794 0.000 1.361 78 M HN 0.325 nan 8.290 nan 0.000 0.408 79 H N -0.431 118.196 119.070 -0.738 0.000 2.423 79 H HA -0.027 4.539 4.556 0.018 0.000 0.297 79 H C 2.080 177.017 175.328 -0.651 0.000 1.075 79 H CA 1.853 57.446 56.048 -0.759 0.000 1.342 79 H CB -0.426 28.700 29.762 -1.059 0.000 1.395 79 H HN 0.310 nan 8.280 nan 0.000 0.530 80 T N 0.279 114.685 114.554 -0.248 0.000 2.833 80 T HA -0.106 4.254 4.350 0.016 0.000 0.269 80 T C 2.008 176.681 174.700 -0.046 0.000 1.054 80 T CA 1.287 63.391 62.100 0.006 0.000 1.135 80 T CB -0.150 68.637 68.868 -0.136 0.000 0.869 80 T HN 0.281 nan 8.240 nan 0.000 0.466 81 I N -0.137 120.335 120.570 -0.163 0.000 2.480 81 I HA -0.004 4.176 4.170 0.016 0.000 0.251 81 I C 2.043 178.149 176.117 -0.019 0.000 1.124 81 I CA 0.683 61.929 61.300 -0.090 0.000 1.444 81 I CB -0.321 37.598 38.000 -0.136 0.000 1.098 81 I HN 0.122 nan 8.210 nan 0.000 0.428 82 F N 1.429 121.209 119.950 -0.283 0.000 2.095 82 F HA -0.240 4.293 4.527 0.010 0.000 0.298 82 F C 2.030 177.811 175.800 -0.032 0.000 1.104 82 F CA 1.472 59.348 58.000 -0.207 0.000 1.232 82 F CB -0.619 38.137 39.000 -0.406 0.000 0.987 82 F HN 0.031 nan 8.300 nan 0.000 0.475 83 W N 1.391 122.726 121.300 0.058 0.000 2.353 83 W HA -0.132 4.538 4.660 0.016 0.000 0.319 83 W C -0.196 176.316 176.519 -0.012 0.000 1.207 83 W CA 0.904 58.228 57.345 -0.035 0.000 1.291 83 W CB -2.303 27.141 29.460 -0.026 0.000 1.159 83 W HN 0.008 nan 8.180 nan 0.000 0.478 84 P HA -0.127 nan 4.420 nan 0.000 0.226 84 P C 0.371 177.706 177.300 0.058 0.000 1.153 84 P CA 1.459 64.628 63.100 0.115 0.000 0.777 84 P CB -0.326 31.417 31.700 0.072 0.000 0.794 85 N N -0.980 117.731 118.700 0.018 0.000 2.519 85 N HA -0.015 4.734 4.740 0.016 0.000 0.186 85 N C 0.813 176.232 175.510 -0.151 0.000 1.062 85 N CA 0.441 53.459 53.050 -0.054 0.000 0.910 85 N CB -0.171 38.331 38.487 0.025 0.000 0.958 85 N HN 0.248 nan 8.380 nan 0.000 0.445 86 M N -0.208 119.346 119.600 -0.076 0.000 2.724 86 M HA 0.620 5.110 4.480 0.016 0.000 0.310 86 M C -0.938 175.337 176.300 -0.041 0.000 1.217 86 M CA -0.688 54.522 55.300 -0.149 0.000 0.894 86 M CB 2.492 34.998 32.600 -0.155 0.000 1.719 86 M HN -0.187 nan 8.290 nan 0.000 0.479 87 A N 1.241 123.942 122.820 -0.198 0.000 2.612 87 A HA 0.838 5.167 4.320 0.016 0.000 0.293 87 A C -2.977 174.455 177.584 -0.253 0.000 1.075 87 A CA -1.487 50.445 52.037 -0.175 0.000 0.680 87 A CB 1.201 20.166 19.000 -0.057 0.000 1.279 87 A HN 0.431 nan 8.150 nan 0.000 0.411 88 P HA 0.265 nan 4.420 nan 0.000 0.265 88 P C -2.506 174.758 177.300 -0.060 0.000 1.193 88 P CA -0.410 62.606 63.100 -0.141 0.000 0.765 88 P CB -0.328 31.324 31.700 -0.081 0.000 0.823 89 P HA -0.000 nan 4.420 nan 0.000 0.263 89 P C 1.056 178.369 177.300 0.022 0.000 1.175 89 P CA 1.582 64.701 63.100 0.031 0.000 0.761 89 P CB 0.072 31.870 31.700 0.163 0.000 0.794 90 G N 2.924 111.730 108.800 0.011 0.000 3.141 90 G HA2 -0.257 3.713 3.960 0.016 0.000 0.205 90 G HA3 -0.257 3.713 3.960 0.016 0.000 0.205 90 G C 1.283 176.185 174.900 0.004 0.000 1.924 90 G CA 0.316 45.423 45.100 0.011 0.000 1.573 90 G HN 0.562 nan 8.290 nan 0.000 0.591 91 K N 1.631 122.029 120.400 -0.003 0.000 2.057 91 K HA 0.168 4.498 4.320 0.016 0.000 0.207 91 K C 1.533 178.122 176.600 -0.017 0.000 1.049 91 K CA 1.429 57.715 56.287 -0.002 0.000 0.931 91 K CB -0.609 31.890 32.500 -0.001 0.000 0.714 91 K HN 0.658 nan 8.250 nan 0.000 0.440 92 G N -0.230 108.538 108.800 -0.054 0.000 2.448 92 G HA2 0.476 4.446 3.960 0.016 0.000 0.285 92 G HA3 0.476 4.446 3.960 0.016 0.000 0.285 92 G C -0.144 174.707 174.900 -0.081 0.000 1.176 92 G CA -0.059 44.975 45.100 -0.111 0.000 0.852 92 G HN 0.587 nan 8.290 nan 0.000 0.530 93 G N -0.719 108.027 108.800 -0.092 0.000 2.660 93 G HA2 0.515 4.485 3.960 0.016 0.000 0.247 93 G HA3 0.515 4.485 3.960 0.016 0.000 0.247 93 G C 0.770 175.752 174.900 0.137 0.000 1.328 93 G CA 0.448 45.543 45.100 -0.009 0.000 0.884 93 G HN 2.871 nan 8.290 nan 0.000 0.531 94 G N -2.392 106.463 108.800 0.092 0.000 2.642 94 G HA2 0.360 4.330 3.960 0.016 0.000 0.231 94 G HA3 0.360 4.330 3.960 0.016 0.000 0.231 94 G C 0.032 174.865 174.900 -0.111 0.000 1.338 94 G CA 0.696 45.802 45.100 0.009 0.000 0.883 94 G HN 2.238 nan 8.290 nan 0.000 0.570 95 T N 3.500 117.828 114.554 -0.376 0.000 2.807 95 T HA 0.677 5.037 4.350 0.016 0.000 0.279 95 T C -1.931 172.231 174.700 -0.895 0.000 0.993 95 T CA -0.321 61.244 62.100 -0.892 0.000 0.970 95 T CB 2.027 70.458 68.868 -0.728 0.000 0.950 95 T HN 0.725 nan 8.240 nan 0.000 0.441 96 P HA 0.441 nan 4.420 nan 0.000 0.272 96 P C 0.069 177.037 177.300 -0.555 0.000 1.230 96 P CA -0.221 62.276 63.100 -1.004 0.000 0.788 96 P CB 0.882 31.724 31.700 -1.430 0.000 0.949 97 G N -1.068 107.541 108.800 -0.319 0.000 3.217 97 G HA2 0.625 4.595 3.960 0.016 0.000 0.213 97 G HA3 0.625 4.595 3.960 0.016 0.000 0.213 97 G C 0.132 174.949 174.900 -0.138 0.000 1.294 97 G CA -0.230 44.747 45.100 -0.205 0.000 0.987 97 G HN 0.797 nan 8.290 nan 0.000 0.584 98 G N -0.423 108.323 108.800 -0.089 0.000 2.564 98 G HA2 -0.295 3.675 3.960 0.016 0.000 0.273 98 G HA3 -0.295 3.675 3.960 0.016 0.000 0.273 98 G C 1.169 176.042 174.900 -0.045 0.000 1.242 98 G CA 0.747 45.815 45.100 -0.053 0.000 0.951 98 G HN 0.741 nan 8.290 nan 0.000 0.564 99 R N -0.626 119.861 120.500 -0.022 0.000 2.092 99 R HA 0.081 4.430 4.340 0.016 0.000 0.231 99 R C 2.700 179.001 176.300 0.001 0.000 1.119 99 R CA 1.386 57.483 56.100 -0.006 0.000 0.970 99 R CB -0.624 29.679 30.300 0.004 0.000 0.864 99 R HN 0.390 nan 8.270 nan 0.000 0.440 100 V N 1.143 121.056 119.914 -0.001 0.000 2.358 100 V HA -0.179 3.951 4.120 0.016 0.000 0.246 100 V C 2.256 178.304 176.094 -0.077 0.000 1.047 100 V CA 1.941 64.243 62.300 0.003 0.000 1.035 100 V CB -0.311 31.554 31.823 0.071 0.000 0.658 100 V HN 0.376 nan 8.190 nan 0.000 0.452 101 A N -0.396 122.342 122.820 -0.138 0.000 1.933 101 A HA -0.283 4.047 4.320 0.016 0.000 0.218 101 A C 1.967 179.505 177.584 -0.076 0.000 1.175 101 A CA 2.235 54.174 52.037 -0.164 0.000 0.628 101 A CB -0.832 18.044 19.000 -0.205 0.000 0.814 101 A HN 0.710 nan 8.150 nan 0.000 0.444 102 D N -0.268 120.102 120.400 -0.050 0.000 2.097 102 D HA -0.118 4.532 4.640 0.016 0.000 0.195 102 D C 1.822 178.118 176.300 -0.006 0.000 0.989 102 D CA 1.251 55.236 54.000 -0.023 0.000 0.827 102 D CB -0.174 40.617 40.800 -0.016 0.000 0.966 102 D HN 0.400 nan 8.370 nan 0.000 0.456 103 L N 0.063 121.291 121.223 0.008 0.000 2.141 103 L HA -0.055 4.294 4.340 0.016 0.000 0.209 103 L C 2.490 179.374 176.870 0.023 0.000 1.094 103 L CA 0.467 55.319 54.840 0.019 0.000 0.763 103 L CB -0.296 41.803 42.059 0.066 0.000 0.908 103 L HN 0.197 nan 8.230 nan 0.000 0.437 104 I N -0.381 120.222 120.570 0.056 0.000 2.226 104 I HA -0.261 3.918 4.170 0.016 0.000 0.245 104 I C 2.590 178.806 176.117 0.165 0.000 1.100 104 I CA 1.066 62.468 61.300 0.171 0.000 1.374 104 I CB -0.195 37.790 38.000 -0.024 0.000 1.057 104 I HN 0.268 nan 8.210 nan 0.000 0.413 105 E N 1.043 121.283 120.200 0.067 0.000 2.077 105 E HA -0.228 4.132 4.350 0.016 0.000 0.193 105 E C 2.154 178.768 176.600 0.022 0.000 0.989 105 E CA 1.359 57.789 56.400 0.051 0.000 0.800 105 E CB -0.171 29.539 29.700 0.017 0.000 0.746 105 E HN 0.524 nan 8.360 nan 0.000 0.452 106 K N 0.360 120.751 120.400 -0.016 0.000 2.031 106 K HA -0.111 4.218 4.320 0.016 0.000 0.205 106 K C 2.357 178.883 176.600 -0.123 0.000 1.049 106 K CA 0.998 57.253 56.287 -0.053 0.000 0.939 106 K CB -0.053 32.417 32.500 -0.050 0.000 0.717 106 K HN -0.064 nan 8.250 nan 0.000 0.438 107 Q N -0.538 119.112 119.800 -0.250 0.000 2.083 107 Q HA -0.010 4.340 4.340 0.016 0.000 0.198 107 Q C 1.106 176.760 176.000 -0.576 0.000 0.969 107 Q CA 1.484 56.946 55.803 -0.568 0.000 0.838 107 Q CB 0.238 28.343 28.738 -1.056 0.000 0.900 107 Q HN 0.228 nan 8.270 nan 0.000 0.436 108 F N -2.469 117.531 119.950 0.084 0.000 2.728 108 F HA 0.400 4.944 4.527 0.027 0.000 0.314 108 F C 1.142 176.989 175.800 0.078 0.000 1.094 108 F CA 0.248 58.314 58.000 0.110 0.000 1.217 108 F CB 0.811 39.937 39.000 0.209 0.000 1.056 108 F HN 0.051 nan 8.300 nan 0.000 0.577 109 G N 0.515 109.418 108.800 0.171 0.000 2.160 109 G HA2 0.209 4.179 3.960 0.016 0.000 0.244 109 G HA3 0.209 4.179 3.960 0.016 0.000 0.244 109 G C 0.541 175.514 174.900 0.123 0.000 1.022 109 G CA 0.179 45.347 45.100 0.113 0.000 0.741 109 G HN 1.196 nan 8.290 nan 0.000 0.508 110 G N -2.554 106.343 108.800 0.162 0.000 2.497 110 G HA2 0.272 4.241 3.960 0.016 0.000 0.686 110 G HA3 0.272 4.241 3.960 0.016 0.000 0.686 110 G C 0.230 175.250 174.900 0.200 0.000 1.288 110 G CA 0.039 45.227 45.100 0.146 0.000 0.899 110 G HN 1.366 nan 8.290 nan 0.000 0.608 111 F N 0.720 120.682 119.950 0.020 0.000 2.134 111 F HA 0.035 4.578 4.527 0.026 0.000 0.299 111 F C 2.542 178.365 175.800 0.039 0.000 1.097 111 F CA 2.540 60.554 58.000 0.023 0.000 1.264 111 F CB 0.143 39.078 39.000 -0.107 0.000 1.001 111 F HN 0.492 nan 8.300 nan 0.000 0.479 112 E N 0.660 120.831 120.200 -0.047 0.000 2.077 112 E HA -0.185 4.174 4.350 0.016 0.000 0.193 112 E C 2.198 178.684 176.600 -0.190 0.000 0.989 112 E CA 1.200 57.493 56.400 -0.178 0.000 0.800 112 E CB -0.382 29.283 29.700 -0.058 0.000 0.746 112 E HN 0.476 nan 8.360 nan 0.000 0.452 113 K N 0.002 120.365 120.400 -0.060 0.000 2.057 113 K HA -0.118 4.212 4.320 0.016 0.000 0.206 113 K C 2.135 178.700 176.600 -0.058 0.000 1.050 113 K CA 1.102 57.377 56.287 -0.021 0.000 0.935 113 K CB -0.359 32.187 32.500 0.076 0.000 0.715 113 K HN 0.071 nan 8.250 nan 0.000 0.439 114 F N 2.636 122.477 119.950 -0.182 0.000 2.069 114 F HA -0.254 4.295 4.527 0.035 0.000 0.298 114 F C 2.250 177.839 175.800 -0.351 0.000 1.113 114 F CA 1.715 59.503 58.000 -0.355 0.000 1.214 114 F CB -0.205 38.607 39.000 -0.313 0.000 0.978 114 F HN -0.161 nan 8.300 nan 0.000 0.474 115 K N 0.413 120.305 120.400 -0.846 0.000 2.063 115 K HA -0.169 4.161 4.320 0.016 0.000 0.208 115 K C 2.251 178.529 176.600 -0.537 0.000 1.048 115 K CA 1.331 56.977 56.287 -1.068 0.000 0.928 115 K CB -0.541 31.136 32.500 -1.373 0.000 0.713 115 K HN 0.379 nan 8.250 nan 0.000 0.442 116 A N 1.204 123.795 122.820 -0.381 0.000 1.902 116 A HA -0.156 4.174 4.320 0.016 0.000 0.217 116 A C 2.044 179.536 177.584 -0.153 0.000 1.181 116 A CA 1.373 53.287 52.037 -0.205 0.000 0.623 116 A CB -0.609 18.301 19.000 -0.149 0.000 0.818 116 A HN 0.388 nan 8.150 nan 0.000 0.443 117 L N -1.747 119.361 121.223 -0.192 0.000 2.027 117 L HA -0.025 4.325 4.340 0.016 0.000 0.206 117 L C 2.195 178.972 176.870 -0.155 0.000 1.074 117 L CA 2.069 56.820 54.840 -0.149 0.000 0.745 117 L CB -0.805 41.176 42.059 -0.129 0.000 0.898 117 L HN 0.426 nan 8.230 nan 0.000 0.433 118 F N -0.411 119.296 119.950 -0.406 0.000 2.102 118 F HA -0.220 4.307 4.527 0.000 0.000 0.298 118 F C 2.517 178.261 175.800 -0.093 0.000 1.105 118 F CA 1.832 59.663 58.000 -0.282 0.000 1.239 118 F CB -0.324 38.414 39.000 -0.437 0.000 0.991 118 F HN 0.078 nan 8.300 nan 0.000 0.474 119 S N 0.365 116.200 115.700 0.225 0.000 2.370 119 S HA -0.230 4.249 4.470 0.016 0.000 0.226 119 S C 2.280 176.847 174.600 -0.055 0.000 1.033 119 S CA 1.145 59.445 58.200 0.166 0.000 1.011 119 S CB -0.881 62.465 63.200 0.243 0.000 0.852 119 S HN 0.533 nan 8.310 nan 0.000 0.457 120 A N 1.554 124.326 122.820 -0.080 0.000 1.902 120 A HA 0.093 4.423 4.320 0.016 0.000 0.217 120 A C 2.372 179.865 177.584 -0.151 0.000 1.181 120 A CA 1.748 53.724 52.037 -0.102 0.000 0.623 120 A CB -1.135 17.816 19.000 -0.082 0.000 0.818 120 A HN 0.521 nan 8.150 nan 0.000 0.443 121 A N -0.117 122.578 122.820 -0.209 0.000 1.883 121 A HA 0.118 4.447 4.320 0.016 0.000 0.217 121 A C 2.517 179.914 177.584 -0.312 0.000 1.186 121 A CA 2.288 54.170 52.037 -0.259 0.000 0.624 121 A CB -1.039 17.764 19.000 -0.328 0.000 0.822 121 A HN 1.063 nan 8.150 nan 0.000 0.444 122 A N -0.350 122.220 122.820 -0.417 0.000 1.898 122 A HA -0.128 4.202 4.320 0.016 0.000 0.216 122 A C 2.111 179.534 177.584 -0.269 0.000 1.181 122 A CA 1.746 53.540 52.037 -0.404 0.000 0.620 122 A CB -0.415 18.282 19.000 -0.505 0.000 0.819 122 A HN 0.533 nan 8.150 nan 0.000 0.442 123 K N -0.492 119.780 120.400 -0.214 0.000 2.148 123 K HA -0.088 4.242 4.320 0.016 0.000 0.204 123 K C 1.585 178.099 176.600 -0.143 0.000 1.050 123 K CA 1.638 57.824 56.287 -0.167 0.000 0.942 123 K CB -0.232 32.193 32.500 -0.125 0.000 0.724 123 K HN 0.685 nan 8.250 nan 0.000 0.446 124 T N -1.580 112.890 114.554 -0.139 0.000 3.163 124 T HA 0.168 4.528 4.350 0.016 0.000 0.252 124 T C 0.456 175.084 174.700 -0.119 0.000 1.056 124 T CA -0.521 61.511 62.100 -0.113 0.000 0.947 124 T CB -0.144 68.667 68.868 -0.095 0.000 1.016 124 T HN -0.245 nan 8.240 nan 0.000 0.554 125 V N 2.364 122.192 119.914 -0.144 0.000 2.557 125 V HA 0.077 4.206 4.120 0.016 0.000 0.301 125 V C 0.674 176.686 176.094 -0.137 0.000 1.026 125 V CA -0.040 62.174 62.300 -0.144 0.000 1.137 125 V CB 0.355 32.074 31.823 -0.174 0.000 0.917 125 V HN 0.586 nan 8.190 nan 0.000 0.484 126 E N 4.111 124.236 120.200 -0.125 0.000 2.194 126 E HA 0.495 4.855 4.350 0.016 0.000 0.284 126 E C 0.715 177.220 176.600 -0.158 0.000 1.035 126 E CA 0.623 56.951 56.400 -0.120 0.000 0.836 126 E CB 0.679 30.322 29.700 -0.094 0.000 1.070 126 E HN 0.978 nan 8.360 nan 0.000 0.401 127 G N 2.252 110.950 108.800 -0.171 0.000 2.525 127 G HA2 -0.274 3.695 3.960 0.016 0.000 0.248 127 G HA3 -0.274 3.695 3.960 0.016 0.000 0.248 127 G C -0.122 174.572 174.900 -0.344 0.000 1.238 127 G CA -0.269 44.686 45.100 -0.242 0.000 0.926 127 G HN 1.060 nan 8.290 nan 0.000 0.574 128 V N -1.128 118.449 119.914 -0.563 0.000 2.716 128 V HA 0.997 5.127 4.120 0.016 0.000 0.304 128 V C 1.020 176.619 176.094 -0.824 0.000 1.053 128 V CA 0.921 62.680 62.300 -0.902 0.000 0.984 128 V CB 0.869 31.677 31.823 -1.691 0.000 1.021 128 V HN 2.856 nan 8.190 nan 0.000 0.467 129 G N 1.734 110.102 108.800 -0.719 0.000 2.452 129 G HA2 0.361 4.331 3.960 0.016 0.000 0.224 129 G HA3 0.361 4.331 3.960 0.016 0.000 0.224 129 G C -2.308 172.367 174.900 -0.374 0.000 1.208 129 G CA -0.457 44.482 45.100 -0.267 0.000 0.946 129 G HN 0.912 nan 8.290 nan 0.000 0.481 130 W N -0.146 121.096 121.300 -0.097 0.000 3.138 130 W HA 0.631 5.302 4.660 0.018 0.000 0.331 130 W C 0.239 176.617 176.519 -0.235 0.000 1.166 130 W CA -0.212 57.035 57.345 -0.164 0.000 1.212 130 W CB 2.106 31.483 29.460 -0.137 0.000 1.399 130 W HN 0.915 nan 8.180 nan 0.000 0.514 131 G N 1.088 109.808 108.800 -0.134 0.000 2.338 131 G HA2 0.589 4.559 3.960 0.016 0.000 0.298 131 G HA3 0.589 4.559 3.960 0.016 0.000 0.298 131 G C -1.575 173.224 174.900 -0.168 0.000 1.140 131 G CA -0.477 44.389 45.100 -0.390 0.000 0.860 131 G HN 0.318 nan 8.290 nan 0.000 0.470 132 V N 3.275 123.138 119.914 -0.085 0.000 2.577 132 V HA 0.360 4.490 4.120 0.016 0.000 0.303 132 V C -0.619 175.687 176.094 0.353 0.000 1.042 132 V CA -0.816 61.590 62.300 0.175 0.000 0.872 132 V CB 1.630 33.503 31.823 0.083 0.000 0.998 132 V HN 0.710 nan 8.190 nan 0.000 0.423 133 L N 5.038 126.594 121.223 0.556 0.000 2.272 133 L HA 0.919 5.268 4.340 0.016 0.000 0.289 133 L C 0.131 177.204 176.870 0.338 0.000 1.032 133 L CA 0.184 55.331 54.840 0.512 0.000 0.810 133 L CB 0.942 43.344 42.059 0.572 0.000 1.205 133 L HN 0.817 nan 8.230 nan 0.000 0.422 134 A N 4.435 127.435 122.820 0.299 0.000 2.423 134 A HA 0.659 4.988 4.320 0.016 0.000 0.304 134 A C -1.411 176.337 177.584 0.275 0.000 1.104 134 A CA -0.556 51.627 52.037 0.242 0.000 0.757 134 A CB 0.915 20.013 19.000 0.163 0.000 1.313 134 A HN 0.637 nan 8.150 nan 0.000 0.423 135 F N 1.510 121.528 119.950 0.115 0.000 2.410 135 F HA 0.469 5.005 4.527 0.014 0.000 0.349 135 F C -0.118 175.724 175.800 0.069 0.000 1.117 135 F CA -0.472 57.585 58.000 0.095 0.000 1.104 135 F CB 1.050 40.102 39.000 0.086 0.000 1.122 135 F HN 0.554 nan 8.300 nan 0.000 0.483 136 D N 8.793 128.853 120.400 -0.566 0.000 2.347 136 D HA 0.260 4.910 4.640 0.016 0.000 0.235 136 D C -1.803 174.152 176.300 -0.575 0.000 1.149 136 D CA -2.666 51.084 54.000 -0.415 0.000 0.850 136 D CB 1.553 42.182 40.800 -0.286 0.000 1.061 136 D HN 0.260 nan 8.370 nan 0.000 0.487 137 P HA -0.091 nan 4.420 nan 0.000 0.223 137 P C 1.524 178.800 177.300 -0.039 0.000 1.151 137 P CA 0.623 63.728 63.100 0.009 0.000 0.787 137 P CB 0.423 32.248 31.700 0.208 0.000 0.788 138 L N -0.327 120.828 121.223 -0.114 0.000 2.240 138 L HA -0.015 4.335 4.340 0.016 0.000 0.211 138 L C 2.176 178.996 176.870 -0.083 0.000 1.106 138 L CA 1.989 56.782 54.840 -0.078 0.000 0.793 138 L CB -1.056 40.946 42.059 -0.095 0.000 0.927 138 L HN 0.155 nan 8.230 nan 0.000 0.446 139 T N -6.112 108.353 114.554 -0.149 0.000 3.004 139 T HA 0.140 4.500 4.350 0.016 0.000 0.266 139 T C 0.601 175.200 174.700 -0.167 0.000 0.986 139 T CA -0.310 61.710 62.100 -0.134 0.000 0.902 139 T CB 0.354 69.142 68.868 -0.133 0.000 1.118 139 T HN 0.235 nan 8.240 nan 0.000 0.522 140 E N 1.218 121.230 120.200 -0.314 0.000 2.476 140 E HA -0.167 4.193 4.350 0.016 0.000 0.251 140 E C -0.574 175.834 176.600 -0.320 0.000 1.130 140 E CA 0.675 56.853 56.400 -0.370 0.000 0.736 140 E CB -1.305 28.462 29.700 0.110 0.000 1.298 140 E HN 0.758 nan 8.360 nan 0.000 0.400 141 E N -0.247 119.685 120.200 -0.446 0.000 2.320 141 E HA 0.522 4.882 4.350 0.016 0.000 0.264 141 E C 0.007 176.493 176.600 -0.190 0.000 0.923 141 E CA -0.957 55.313 56.400 -0.217 0.000 0.796 141 E CB 1.559 31.160 29.700 -0.165 0.000 1.262 141 E HN 0.024 nan 8.360 nan 0.000 0.428 142 L N 1.929 123.141 121.223 -0.017 0.000 2.417 142 L HA 0.366 4.715 4.340 0.016 0.000 0.268 142 L C 0.213 177.177 176.870 0.157 0.000 1.158 142 L CA -0.236 54.693 54.840 0.148 0.000 0.819 142 L CB 0.164 42.417 42.059 0.324 0.000 1.112 142 L HN 0.248 nan 8.230 nan 0.000 0.458 143 R N 3.417 124.074 120.500 0.262 0.000 2.673 143 R HA 0.602 4.952 4.340 0.016 0.000 0.281 143 R C -1.088 175.420 176.300 0.347 0.000 0.991 143 R CA -0.707 55.552 56.100 0.266 0.000 0.896 143 R CB 2.235 32.605 30.300 0.116 0.000 1.201 143 R HN 0.510 nan 8.270 nan 0.000 0.457 144 I N 4.277 125.057 120.570 0.350 0.000 2.412 144 I HA 0.526 4.706 4.170 0.016 0.000 0.296 144 I C 0.219 176.411 176.117 0.125 0.000 0.987 144 I CA -0.781 60.673 61.300 0.257 0.000 1.180 144 I CB 1.462 39.594 38.000 0.219 0.000 1.340 144 I HN 0.444 nan 8.210 nan 0.000 0.455 145 L N 2.897 124.158 121.223 0.065 0.000 2.502 145 L HA 0.637 4.987 4.340 0.016 0.000 0.253 145 L C -1.482 175.363 176.870 -0.041 0.000 1.070 145 L CA -0.973 53.874 54.840 0.012 0.000 0.871 145 L CB 1.990 44.066 42.059 0.028 0.000 1.487 145 L HN 0.472 nan 8.230 nan 0.000 0.408 146 Q N 0.533 120.307 119.800 -0.044 0.000 2.257 146 Q HA 0.742 5.092 4.340 0.016 0.000 0.262 146 Q C -1.351 174.649 176.000 0.001 0.000 0.997 146 Q CA -1.013 54.760 55.803 -0.049 0.000 0.873 146 Q CB 3.013 31.708 28.738 -0.071 0.000 1.312 146 Q HN 0.515 nan 8.270 nan 0.000 0.450 147 V N 1.705 121.650 119.914 0.052 0.000 2.540 147 V HA 0.280 4.409 4.120 0.016 0.000 0.302 147 V C -0.540 175.625 176.094 0.118 0.000 1.035 147 V CA -0.747 61.610 62.300 0.094 0.000 0.873 147 V CB 1.858 33.750 31.823 0.115 0.000 0.992 147 V HN 0.724 nan 8.190 nan 0.000 0.428 148 E N 3.375 123.611 120.200 0.060 0.000 2.242 148 E HA 0.494 4.853 4.350 0.016 0.000 0.275 148 E C -0.051 176.586 176.600 0.061 0.000 1.002 148 E CA -0.571 55.828 56.400 -0.003 0.000 0.841 148 E CB 1.447 31.116 29.700 -0.052 0.000 1.109 148 E HN 0.586 nan 8.360 nan 0.000 0.394 149 K N 0.327 120.697 120.400 -0.050 0.000 1.779 149 K HA -0.349 3.981 4.320 0.016 0.000 0.128 149 K C 0.860 177.673 176.600 0.355 0.000 1.288 149 K CA 2.014 58.370 56.287 0.115 0.000 0.398 149 K CB -0.738 31.918 32.500 0.260 0.000 0.609 149 K HN 0.735 nan 8.250 nan 0.000 0.874 150 H N 0.477 119.823 119.070 0.459 0.000 2.986 150 H HA 0.132 4.697 4.556 0.015 0.000 0.267 150 H C 0.474 175.808 175.328 0.008 0.000 1.072 150 H CA 0.362 56.504 56.048 0.158 0.000 1.202 150 H CB 0.296 29.891 29.762 -0.277 0.000 1.535 150 H HN 0.472 nan 8.280 nan 0.000 0.522 151 N N 0.196 119.011 118.700 0.193 0.000 2.471 151 N HA 0.073 4.823 4.740 0.016 0.000 0.270 151 N C -1.266 174.310 175.510 0.110 0.000 1.490 151 N CA 0.052 53.177 53.050 0.125 0.000 0.850 151 N CB 0.194 38.773 38.487 0.154 0.000 1.411 151 N HN -0.070 nan 8.380 nan 0.000 0.488 152 V N 1.440 121.412 119.914 0.097 0.000 2.577 152 V HA 0.464 4.594 4.120 0.016 0.000 0.303 152 V C 1.008 177.126 176.094 0.040 0.000 1.042 152 V CA -0.814 61.522 62.300 0.061 0.000 0.872 152 V CB 1.569 33.421 31.823 0.048 0.000 0.998 152 V HN 0.263 nan 8.190 nan 0.000 0.423 153 L N 1.058 122.296 121.223 0.025 0.000 4.610 153 L HA -0.158 4.192 4.340 0.016 0.000 0.397 153 L C 0.664 177.542 176.870 0.013 0.000 0.806 153 L CA 0.553 55.401 54.840 0.013 0.000 2.169 153 L CB -1.063 40.999 42.059 0.006 0.000 1.402 153 L HN 0.685 nan 8.230 nan 0.000 0.603 154 M N 1.896 121.506 119.600 0.017 0.000 2.248 154 M HA 0.381 4.871 4.480 0.016 0.000 0.337 154 M C 0.764 177.070 176.300 0.009 0.000 1.121 154 M CA 0.905 56.208 55.300 0.006 0.000 1.155 154 M CB 0.761 33.357 32.600 -0.006 0.000 1.514 154 M HN 0.239 nan 8.290 nan 0.000 0.452 155 T N 2.106 116.662 114.554 0.003 0.000 2.930 155 T HA 0.906 5.266 4.350 0.016 0.000 0.290 155 T C -0.169 174.531 174.700 -0.001 0.000 1.052 155 T CA -0.708 61.391 62.100 -0.002 0.000 1.017 155 T CB 1.091 69.948 68.868 -0.018 0.000 1.137 155 T HN 0.945 nan 8.240 nan 0.000 0.511 156 A N 0.339 123.155 122.820 -0.007 0.000 2.429 156 A HA 0.605 4.934 4.320 0.016 0.000 0.242 156 A C 1.655 179.181 177.584 -0.097 0.000 1.088 156 A CA 0.498 52.532 52.037 -0.006 0.000 0.784 156 A CB -1.195 17.809 19.000 0.006 0.000 1.038 156 A HN 2.400 nan 8.150 nan 0.000 0.501 157 G N -0.424 108.303 108.800 -0.122 0.000 3.909 157 G HA2 -0.248 3.722 3.960 0.016 0.000 0.218 157 G HA3 -0.248 3.722 3.960 0.016 0.000 0.218 157 G C 0.390 175.259 174.900 -0.052 0.000 1.404 157 G CA 0.240 45.134 45.100 -0.343 0.000 0.905 157 G HN 1.118 nan 8.290 nan 0.000 0.589 158 L N 1.683 122.884 121.223 -0.037 0.000 2.601 158 L HA 0.323 4.673 4.340 0.016 0.000 0.277 158 L C 0.465 177.393 176.870 0.098 0.000 1.219 158 L CA -0.111 54.749 54.840 0.033 0.000 0.915 158 L CB 0.719 42.791 42.059 0.022 0.000 1.160 158 L HN 0.169 nan 8.230 nan 0.000 0.494 159 V N 5.485 125.500 119.914 0.169 0.000 2.333 159 V HA 0.243 4.372 4.120 0.016 0.000 0.274 159 V C -2.027 174.159 176.094 0.153 0.000 1.028 159 V CA -1.796 60.606 62.300 0.171 0.000 0.851 159 V CB 1.140 33.098 31.823 0.225 0.000 1.000 159 V HN 0.602 nan 8.190 nan 0.000 0.456 160 P HA 0.203 nan 4.420 nan 0.000 0.267 160 P C 0.737 178.092 177.300 0.091 0.000 1.209 160 P CA 0.141 63.289 63.100 0.080 0.000 0.763 160 P CB 0.556 32.248 31.700 -0.013 0.000 0.816 161 I N 0.860 121.513 120.570 0.139 0.000 4.139 161 I HA 0.385 4.565 4.170 0.016 0.000 0.320 161 I C -0.168 176.016 176.117 0.112 0.000 1.290 161 I CA 0.234 61.606 61.300 0.120 0.000 1.253 161 I CB 0.434 38.522 38.000 0.147 0.000 1.122 161 I HN 0.068 nan 8.210 nan 0.000 0.421 162 L N 2.974 124.294 121.223 0.162 0.000 2.505 162 L HA 0.696 5.046 4.340 0.016 0.000 0.266 162 L C -0.925 176.120 176.870 0.290 0.000 0.954 162 L CA -0.823 54.117 54.840 0.166 0.000 0.852 162 L CB 1.984 44.095 42.059 0.087 0.000 1.282 162 L HN 0.117 nan 8.230 nan 0.000 0.403 163 V N 3.183 123.284 119.914 0.312 0.000 2.823 163 V HA 0.701 4.830 4.120 0.016 0.000 0.312 163 V C -0.939 175.395 176.094 0.401 0.000 1.072 163 V CA -0.676 61.830 62.300 0.344 0.000 0.937 163 V CB 1.894 33.808 31.823 0.152 0.000 1.013 163 V HN 0.840 nan 8.190 nan 0.000 0.430 164 I N 2.595 123.233 120.570 0.113 0.000 2.436 164 I HA 0.528 4.708 4.170 0.016 0.000 0.289 164 I C -0.976 174.922 176.117 -0.364 0.000 1.010 164 I CA -0.308 60.771 61.300 -0.367 0.000 1.098 164 I CB 1.680 38.890 38.000 -1.316 0.000 1.266 164 I HN 0.926 nan 8.210 nan 0.000 0.434 165 D N 6.527 126.440 120.400 -0.811 0.000 2.325 165 D HA 0.162 4.811 4.640 0.016 0.000 0.251 165 D C 0.489 176.437 176.300 -0.586 0.000 1.196 165 D CA -0.104 53.090 54.000 -1.344 0.000 0.866 165 D CB 1.403 41.075 40.800 -1.880 0.000 1.101 165 D HN 0.346 nan 8.370 nan 0.000 0.476 166 V N 1.601 121.213 119.914 -0.503 0.000 3.085 166 V HA 0.388 4.518 4.120 0.016 0.000 0.345 166 V C 0.193 176.196 176.094 -0.153 0.000 1.397 166 V CA -1.016 61.192 62.300 -0.153 0.000 1.165 166 V CB -1.147 30.585 31.823 -0.153 0.000 1.153 166 V HN 0.267 nan 8.190 nan 0.000 0.495 167 W N 1.638 122.540 121.300 -0.662 0.000 2.209 167 W HA 0.259 4.927 4.660 0.012 0.000 0.344 167 W C 1.637 177.698 176.519 -0.763 0.000 1.285 167 W CA 0.365 57.279 57.345 -0.719 0.000 1.267 167 W CB 0.307 29.117 29.460 -1.085 0.000 1.167 167 W HN 0.295 nan 8.180 nan 0.000 0.574 168 E N 0.505 120.414 120.200 -0.484 0.000 2.118 168 E HA -0.293 4.066 4.350 0.016 0.000 0.195 168 E C 1.990 178.153 176.600 -0.728 0.000 0.992 168 E CA 1.717 57.680 56.400 -0.728 0.000 0.804 168 E CB -0.337 29.137 29.700 -0.378 0.000 0.741 168 E HN 0.651 nan 8.360 nan 0.000 0.458 169 H N -0.514 118.328 119.070 -0.381 0.000 2.518 169 H HA 0.106 4.673 4.556 0.019 0.000 0.289 169 H C 1.771 176.810 175.328 -0.481 0.000 1.051 169 H CA 0.827 56.638 56.048 -0.396 0.000 1.280 169 H CB -0.024 29.397 29.762 -0.568 0.000 1.380 169 H HN 0.117 nan 8.280 nan 0.000 0.566 170 A N 0.897 123.369 122.820 -0.579 0.000 2.119 170 A HA -0.064 4.266 4.320 0.016 0.000 0.217 170 A C 1.445 178.851 177.584 -0.297 0.000 1.153 170 A CA 1.012 52.819 52.037 -0.384 0.000 0.692 170 A CB -0.542 18.261 19.000 -0.328 0.000 0.799 170 A HN 0.766 nan 8.150 nan 0.000 0.458 171 Y N -7.553 112.536 120.300 -0.353 0.000 2.491 171 Y HA 0.330 4.908 4.550 0.046 0.000 0.276 171 Y C 1.540 177.449 175.900 0.015 0.000 1.041 171 Y CA -0.555 57.377 58.100 -0.280 0.000 1.191 171 Y CB -0.286 37.700 38.460 -0.791 0.000 1.365 171 Y HN 0.002 nan 8.280 nan 0.000 0.566 172 Y N 1.777 121.874 120.300 -0.339 0.000 2.165 172 Y HA -0.174 4.389 4.550 0.022 0.000 0.286 172 Y C 2.081 177.990 175.900 0.015 0.000 1.155 172 Y CA 2.256 60.275 58.100 -0.134 0.000 1.164 172 Y CB -0.114 38.203 38.460 -0.240 0.000 0.978 172 Y HN 0.209 nan 8.280 nan 0.000 0.513 173 L N -0.367 120.950 121.223 0.157 0.000 2.191 173 L HA -0.255 4.095 4.340 0.016 0.000 0.212 173 L C 2.414 179.308 176.870 0.040 0.000 1.103 173 L CA 1.811 56.718 54.840 0.112 0.000 0.769 173 L CB -0.342 41.775 42.059 0.097 0.000 0.908 173 L HN 0.356 nan 8.230 nan 0.000 0.438 174 Q N -1.241 118.573 119.800 0.024 0.000 2.388 174 Q HA -0.073 4.276 4.340 0.016 0.000 0.204 174 Q C 1.628 177.475 176.000 -0.255 0.000 0.946 174 Q CA 0.575 56.297 55.803 -0.137 0.000 0.880 174 Q CB 0.149 28.777 28.738 -0.184 0.000 0.997 174 Q HN 0.422 nan 8.270 nan 0.000 0.552 175 Y N 0.945 121.273 120.300 0.047 0.000 2.457 175 Y HA 0.154 4.723 4.550 0.031 0.000 0.263 175 Y C 0.452 176.284 175.900 -0.114 0.000 1.164 175 Y CA -0.245 57.869 58.100 0.024 0.000 1.274 175 Y CB 0.580 39.099 38.460 0.098 0.000 1.097 175 Y HN -0.018 nan 8.280 nan 0.000 0.523 176 K N 0.080 120.364 120.400 -0.194 0.000 1.844 176 K HA -0.328 4.001 4.320 0.016 0.000 0.160 176 K C 0.939 176.969 176.600 -0.951 0.000 1.448 176 K CA 1.603 57.467 56.287 -0.706 0.000 0.446 176 K CB -1.687 30.629 32.500 -0.307 0.000 0.635 176 K HN 0.487 nan 8.250 nan 0.000 0.848 177 N N 2.272 120.647 118.700 -0.542 0.000 2.512 177 N HA -0.117 4.633 4.740 0.016 0.000 0.183 177 N C 0.145 175.658 175.510 0.004 0.000 1.073 177 N CA 0.911 53.890 53.050 -0.118 0.000 0.911 177 N CB -0.167 38.347 38.487 0.044 0.000 0.964 177 N HN 0.399 nan 8.380 nan 0.000 0.447 178 D N 1.733 122.115 120.400 -0.030 0.000 2.608 178 D HA 0.052 4.701 4.640 0.016 0.000 0.224 178 D C 1.233 177.429 176.300 -0.174 0.000 1.123 178 D CA -0.254 53.727 54.000 -0.033 0.000 1.030 178 D CB 0.033 40.859 40.800 0.044 0.000 1.093 178 D HN 0.197 nan 8.370 nan 0.000 0.497 179 R N 1.456 121.742 120.500 -0.358 0.000 2.105 179 R HA -0.129 4.221 4.340 0.016 0.000 0.239 179 R C 1.906 177.982 176.300 -0.373 0.000 1.135 179 R CA 1.583 57.251 56.100 -0.720 0.000 0.967 179 R CB -0.242 29.705 30.300 -0.588 0.000 0.861 179 R HN 0.416 nan 8.270 nan 0.000 0.442 180 G N -0.326 108.349 108.800 -0.209 0.000 2.446 180 G HA2 -0.271 3.699 3.960 0.016 0.000 0.217 180 G HA3 -0.271 3.699 3.960 0.016 0.000 0.217 180 G C 1.436 176.272 174.900 -0.107 0.000 1.168 180 G CA 1.013 46.036 45.100 -0.129 0.000 0.771 180 G HN 0.358 nan 8.290 nan 0.000 0.551 181 S N -0.329 115.322 115.700 -0.082 0.000 2.383 181 S HA -0.109 4.370 4.470 0.016 0.000 0.227 181 S C 1.933 176.384 174.600 -0.248 0.000 1.026 181 S CA 1.174 59.359 58.200 -0.025 0.000 0.981 181 S CB -0.399 62.895 63.200 0.156 0.000 0.818 181 S HN 0.559 nan 8.310 nan 0.000 0.472 182 Y N 2.690 122.531 120.300 -0.765 0.000 2.145 182 Y HA -0.171 4.390 4.550 0.018 0.000 0.286 182 Y C 2.120 177.782 175.900 -0.398 0.000 1.145 182 Y CA 1.169 58.627 58.100 -1.071 0.000 1.148 182 Y CB -0.812 37.047 38.460 -1.003 0.000 0.981 182 Y HN 0.024 nan 8.280 nan 0.000 0.507 183 V N 1.065 120.665 119.914 -0.523 0.000 2.287 183 V HA -0.276 3.854 4.120 0.016 0.000 0.248 183 V C 2.450 178.504 176.094 -0.067 0.000 1.053 183 V CA 2.267 64.304 62.300 -0.438 0.000 1.027 183 V CB -0.649 31.016 31.823 -0.263 0.000 0.646 183 V HN 0.397 nan 8.190 nan 0.000 0.447 184 E N 0.404 120.637 120.200 0.056 0.000 2.085 184 E HA -0.224 4.136 4.350 0.016 0.000 0.194 184 E C 2.017 178.779 176.600 0.269 0.000 0.994 184 E CA 1.621 58.176 56.400 0.257 0.000 0.801 184 E CB -0.513 29.275 29.700 0.147 0.000 0.743 184 E HN 0.695 nan 8.360 nan 0.000 0.453 185 N N -0.125 118.654 118.700 0.133 0.000 2.270 185 N HA -0.130 4.619 4.740 0.016 0.000 0.181 185 N C 1.383 176.932 175.510 0.064 0.000 1.016 185 N CA 0.862 54.026 53.050 0.190 0.000 0.870 185 N CB -0.278 38.437 38.487 0.379 0.000 0.979 185 N HN 0.241 nan 8.380 nan 0.000 0.431 186 W N 0.381 121.527 121.300 -0.258 0.000 2.350 186 W HA -0.148 4.507 4.660 -0.007 0.000 0.289 186 W C 0.858 177.192 176.519 -0.308 0.000 1.215 186 W CA 0.935 58.067 57.345 -0.356 0.000 1.236 186 W CB -0.496 28.574 29.460 -0.649 0.000 1.130 186 W HN 0.129 nan 8.180 nan 0.000 0.541 187 W N 1.041 122.227 121.300 -0.190 0.000 2.341 187 W HA -0.248 4.389 4.660 -0.038 0.000 0.283 187 W C 2.056 178.338 176.519 -0.395 0.000 1.215 187 W CA 1.306 58.454 57.345 -0.328 0.000 1.211 187 W CB -0.907 28.546 29.460 -0.012 0.000 1.131 187 W HN -0.133 nan 8.180 nan 0.000 0.552 188 N N 0.125 118.664 118.700 -0.268 0.000 2.550 188 N HA -0.075 4.675 4.740 0.016 0.000 0.186 188 N C 1.287 176.506 175.510 -0.484 0.000 1.110 188 N CA 1.566 54.330 53.050 -0.477 0.000 0.912 188 N CB -0.007 37.820 38.487 -1.100 0.000 0.968 188 N HN 0.267 nan 8.380 nan 0.000 0.448 189 V N -3.247 116.365 119.914 -0.505 0.000 3.346 189 V HA 0.282 4.412 4.120 0.016 0.000 0.309 189 V C 0.541 176.310 176.094 -0.542 0.000 1.457 189 V CA -0.375 61.675 62.300 -0.417 0.000 1.069 189 V CB -0.037 31.616 31.823 -0.283 0.000 0.944 189 V HN -0.266 nan 8.190 nan 0.000 0.449 190 V N 3.269 122.740 119.914 -0.739 0.000 2.540 190 V HA 0.144 4.274 4.120 0.016 0.000 0.297 190 V C 0.726 176.430 176.094 -0.650 0.000 1.024 190 V CA 0.543 62.289 62.300 -0.923 0.000 1.105 190 V CB 0.484 31.558 31.823 -1.248 0.000 0.938 190 V HN 0.642 nan 8.190 nan 0.000 0.482 191 N N 4.541 122.932 118.700 -0.515 0.000 2.719 191 N HA 0.131 4.880 4.740 0.016 0.000 0.243 191 N C 0.526 175.887 175.510 -0.248 0.000 1.104 191 N CA -0.221 52.666 53.050 -0.271 0.000 0.981 191 N CB 0.103 38.508 38.487 -0.137 0.000 1.290 191 N HN 0.684 nan 8.380 nan 0.000 0.513 192 W N 1.253 122.513 121.300 -0.066 0.000 2.392 192 W HA -0.072 4.591 4.660 0.005 0.000 0.279 192 W C 1.424 177.920 176.519 -0.038 0.000 1.225 192 W CA 0.003 57.317 57.345 -0.051 0.000 1.233 192 W CB 0.318 29.734 29.460 -0.074 0.000 1.122 192 W HN 0.406 nan 8.180 nan 0.000 0.561 193 D N -0.144 120.347 120.400 0.151 0.000 2.144 193 D HA -0.209 4.440 4.640 0.016 0.000 0.199 193 D C 1.497 177.833 176.300 0.060 0.000 0.984 193 D CA 1.812 55.865 54.000 0.087 0.000 0.834 193 D CB -0.639 40.192 40.800 0.053 0.000 0.955 193 D HN 0.232 nan 8.370 nan 0.000 0.465 194 D N -0.182 120.237 120.400 0.031 0.000 2.097 194 D HA -0.120 4.530 4.640 0.016 0.000 0.197 194 D C 2.009 178.325 176.300 0.027 0.000 0.984 194 D CA 0.931 54.940 54.000 0.015 0.000 0.826 194 D CB 0.179 40.974 40.800 -0.008 0.000 0.973 194 D HN -0.077 nan 8.370 nan 0.000 0.460 195 V N 0.321 120.254 119.914 0.031 0.000 2.332 195 V HA -0.226 3.904 4.120 0.016 0.000 0.248 195 V C 2.405 178.569 176.094 0.117 0.000 1.055 195 V CA 2.084 64.432 62.300 0.080 0.000 1.038 195 V CB -0.772 31.120 31.823 0.115 0.000 0.651 195 V HN 0.271 nan 8.190 nan 0.000 0.450 196 E N 0.735 121.016 120.200 0.135 0.000 2.058 196 E HA -0.241 4.119 4.350 0.016 0.000 0.194 196 E C 2.175 178.798 176.600 0.038 0.000 0.997 196 E CA 1.717 58.170 56.400 0.088 0.000 0.801 196 E CB -0.270 29.478 29.700 0.080 0.000 0.746 196 E HN 0.537 nan 8.360 nan 0.000 0.450 197 K N -0.227 120.192 120.400 0.032 0.000 2.063 197 K HA -0.140 4.190 4.320 0.016 0.000 0.208 197 K C 2.412 179.009 176.600 -0.005 0.000 1.048 197 K CA 1.614 57.907 56.287 0.010 0.000 0.928 197 K CB -0.146 32.362 32.500 0.013 0.000 0.713 197 K HN 0.074 nan 8.250 nan 0.000 0.442 198 R N 0.473 120.976 120.500 0.006 0.000 2.075 198 R HA -0.116 4.234 4.340 0.016 0.000 0.232 198 R C 2.369 178.642 176.300 -0.045 0.000 1.126 198 R CA 1.001 57.097 56.100 -0.006 0.000 0.963 198 R CB -0.403 29.909 30.300 0.021 0.000 0.858 198 R HN 0.105 nan 8.270 nan 0.000 0.435 199 L N 1.687 122.893 121.223 -0.029 0.000 2.046 199 L HA -0.156 4.193 4.340 0.016 0.000 0.208 199 L C 1.718 178.471 176.870 -0.194 0.000 1.077 199 L CA 1.839 56.623 54.840 -0.095 0.000 0.747 199 L CB -0.296 41.768 42.059 0.009 0.000 0.896 199 L HN 0.120 nan 8.230 nan 0.000 0.432 200 E N -1.043 119.093 120.200 -0.105 0.000 2.077 200 E HA -0.236 4.124 4.350 0.016 0.000 0.193 200 E C 2.151 178.674 176.600 -0.127 0.000 0.989 200 E CA 1.156 57.495 56.400 -0.102 0.000 0.800 200 E CB -0.135 29.536 29.700 -0.049 0.000 0.746 200 E HN 0.529 nan 8.360 nan 0.000 0.452 201 Q N 0.130 119.866 119.800 -0.107 0.000 2.084 201 Q HA -0.140 4.210 4.340 0.016 0.000 0.202 201 Q C 2.192 178.101 176.000 -0.153 0.000 0.978 201 Q CA 1.489 57.236 55.803 -0.093 0.000 0.844 201 Q CB -0.432 28.275 28.738 -0.053 0.000 0.898 201 Q HN 0.278 nan 8.270 nan 0.000 0.426 202 A N 0.697 123.355 122.820 -0.271 0.000 1.877 202 A HA -0.128 4.201 4.320 0.016 0.000 0.216 202 A C 2.286 179.455 177.584 -0.692 0.000 1.186 202 A CA 1.092 52.844 52.037 -0.474 0.000 0.620 202 A CB -0.777 17.804 19.000 -0.698 0.000 0.822 202 A HN 0.323 nan 8.150 nan 0.000 0.443 203 L N -0.091 120.690 121.223 -0.737 0.000 2.127 203 L HA -0.212 4.138 4.340 0.016 0.000 0.211 203 L C 1.949 178.751 176.870 -0.114 0.000 1.089 203 L CA 1.228 55.837 54.840 -0.386 0.000 0.757 203 L CB -0.430 41.504 42.059 -0.210 0.000 0.899 203 L HN 0.397 nan 8.230 nan 0.000 0.434 204 N N -1.113 117.521 118.700 -0.110 0.000 2.395 204 N HA -0.040 4.710 4.740 0.016 0.000 0.175 204 N C 1.305 176.808 175.510 -0.011 0.000 1.029 204 N CA 0.692 53.719 53.050 -0.039 0.000 0.897 204 N CB 0.012 38.476 38.487 -0.038 0.000 0.991 204 N HN 0.369 nan 8.380 nan 0.000 0.441 205 N N -0.033 118.656 118.700 -0.018 0.000 2.445 205 N HA 0.179 4.929 4.740 0.016 0.000 0.204 205 N C 1.424 176.971 175.510 0.062 0.000 1.098 205 N CA 0.281 53.340 53.050 0.014 0.000 0.859 205 N CB 0.515 39.003 38.487 0.002 0.000 1.249 205 N HN 0.050 nan 8.380 nan 0.000 0.462 206 A N 2.025 124.914 122.820 0.114 0.000 1.855 206 A HA -0.124 4.206 4.320 0.016 0.000 0.215 206 A C 2.158 179.912 177.584 0.283 0.000 1.191 206 A CA 1.399 53.580 52.037 0.239 0.000 0.613 206 A CB -0.444 18.793 19.000 0.396 0.000 0.829 206 A HN 0.177 nan 8.150 nan 0.000 0.442 207 K N -0.225 120.343 120.400 0.280 0.000 2.044 207 K HA -0.148 4.181 4.320 0.016 0.000 0.210 207 K C -0.915 175.792 176.600 0.178 0.000 1.049 207 K CA 1.836 58.270 56.287 0.244 0.000 0.927 207 K CB -0.967 31.647 32.500 0.191 0.000 0.713 207 K HN 0.313 nan 8.250 nan 0.000 0.443 208 P HA -0.151 nan 4.420 nan 0.000 0.220 208 P C 0.851 178.134 177.300 -0.027 0.000 1.144 208 P CA 1.074 64.199 63.100 0.042 0.000 0.800 208 P CB 0.007 31.722 31.700 0.025 0.000 0.772 209 L N -3.671 117.489 121.223 -0.104 0.000 2.265 209 L HA -0.117 4.232 4.340 0.016 0.000 0.215 209 L C 0.761 177.272 176.870 -0.598 0.000 1.117 209 L CA 1.083 55.681 54.840 -0.404 0.000 0.782 209 L CB -0.524 41.158 42.059 -0.628 0.000 0.914 209 L HN 0.044 nan 8.230 nan 0.000 0.441 210 Y N 0.000 120.325 120.300 0.041 0.000 2.660 210 Y HA 0.000 4.560 4.550 0.016 0.000 0.201 210 Y CA 0.000 58.120 58.100 0.034 0.000 1.940 210 Y CB 0.000 38.481 38.460 0.034 0.000 1.050 210 Y HN 0.000 nan 8.280 nan 0.000 0.758