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 3enn_1_B DATA FIRST_RESID -2 DATA SEQUENCE PGSMFDLTGR KALVTGATGG LGEAIARALH AQGAIVGLHG TREEKLKELA DATA SEQUENCE AELGERIFVF PANLSDREAV KALGQKAEEE MGGVDILVNN AGITRDGLFV DATA SEQUENCE RMSDEDWDAV LTVNLTSVFN LTRELTHPMM RRRNGRIINI TSIVGVTGNP DATA SEQUENCE GQANYCASKA GLIGFSKSLA QEIASRNVTV NCIAPGFIES XXXXXXNEKQ DATA SEQUENCE KDAIMGNIPM KRMGVGADIA AAVVYLASDE AAYVTGQTLH VNGGMAMI 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 P HA 0.000 nan 4.420 nan 0.000 0.216 -2 P C 0.000 177.291 177.300 -0.016 0.000 1.155 -2 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 -2 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 -1 G N 0.927 109.714 108.800 -0.023 0.000 2.234 -1 G HA2 -0.202 3.759 3.960 0.001 0.000 0.260 -1 G HA3 -0.202 3.759 3.960 0.001 0.000 0.260 -1 G C 0.479 175.352 174.900 -0.046 0.000 0.987 -1 G CA 0.678 45.757 45.100 -0.035 0.000 0.625 -1 G HN 1.198 nan 8.290 nan 0.000 0.532 0 S N -0.436 115.242 115.700 -0.036 0.000 2.634 0 S HA 0.675 5.146 4.470 0.001 0.000 0.261 0 S C 0.591 175.143 174.600 -0.080 0.000 1.271 0 S CA 0.120 58.295 58.200 -0.041 0.000 0.985 0 S CB 1.189 64.383 63.200 -0.011 0.000 0.968 0 S HN 0.635 nan 8.310 nan 0.000 0.568 1 M N 1.796 121.329 119.600 -0.112 0.000 2.188 1 M HA 0.306 4.787 4.480 0.001 0.000 0.354 1 M C -0.995 175.189 176.300 -0.193 0.000 1.342 1 M CA 0.144 55.250 55.300 -0.324 0.000 1.117 1 M CB -0.846 31.515 32.600 -0.399 0.000 1.670 1 M HN 0.789 nan 8.290 nan 0.000 0.466 2 F N 0.858 120.833 119.950 0.042 0.000 2.988 2 F HA -0.252 4.275 4.527 0.001 0.000 0.287 2 F C 0.230 176.046 175.800 0.026 0.000 0.781 2 F CA 0.688 58.715 58.000 0.045 0.000 1.221 2 F CB -2.700 36.346 39.000 0.077 0.000 1.392 2 F HN 0.603 nan 8.300 nan 0.000 0.425 3 D N 1.309 121.767 120.400 0.097 0.000 2.425 3 D HA 0.357 4.998 4.640 0.001 0.000 0.247 3 D C 0.646 176.979 176.300 0.055 0.000 1.147 3 D CA 0.241 54.279 54.000 0.063 0.000 0.879 3 D CB 0.528 41.339 40.800 0.019 0.000 1.179 3 D HN 0.346 nan 8.370 nan 0.000 0.456 4 L N 3.211 124.464 121.223 0.049 0.000 3.202 4 L HA 0.198 4.539 4.340 0.001 0.000 0.278 4 L C 0.380 177.263 176.870 0.023 0.000 1.268 4 L CA -0.424 54.440 54.840 0.039 0.000 1.034 4 L CB 0.274 42.362 42.059 0.049 0.000 1.407 4 L HN 0.365 nan 8.230 nan 0.000 0.581 5 T N 1.027 115.589 114.554 0.013 0.000 2.831 5 T HA 0.204 4.555 4.350 0.001 0.000 0.291 5 T C 1.321 176.028 174.700 0.011 0.000 0.981 5 T CA 1.310 63.413 62.100 0.004 0.000 1.174 5 T CB 0.805 69.672 68.868 -0.002 0.000 0.929 5 T HN 0.691 nan 8.240 nan 0.000 0.532 6 G N 3.379 112.189 108.800 0.018 0.000 2.184 6 G HA2 -0.290 3.671 3.960 0.001 0.000 0.264 6 G HA3 -0.290 3.671 3.960 0.001 0.000 0.264 6 G C 0.318 175.238 174.900 0.033 0.000 0.975 6 G CA 0.051 45.168 45.100 0.029 0.000 0.642 6 G HN 0.685 nan 8.290 nan 0.000 0.536 7 R N 0.599 121.118 120.500 0.031 0.000 2.442 7 R HA 0.554 4.895 4.340 0.001 0.000 0.291 7 R C 0.148 176.476 176.300 0.046 0.000 1.069 7 R CA 0.110 56.228 56.100 0.030 0.000 1.022 7 R CB 0.412 30.727 30.300 0.026 0.000 0.976 7 R HN 0.149 nan 8.270 nan 0.000 0.443 8 K N 1.861 122.284 120.400 0.038 0.000 2.211 8 K HA 0.535 4.856 4.320 0.001 0.000 0.275 8 K C -0.939 175.687 176.600 0.043 0.000 1.024 8 K CA -0.152 56.165 56.287 0.049 0.000 0.887 8 K CB 1.995 34.506 32.500 0.017 0.000 1.084 8 K HN 0.636 nan 8.250 nan 0.000 0.463 9 A N 2.969 125.832 122.820 0.073 0.000 2.355 9 A HA 0.663 4.984 4.320 0.001 0.000 0.317 9 A C -1.611 176.030 177.584 0.095 0.000 1.094 9 A CA -0.739 51.339 52.037 0.068 0.000 0.764 9 A CB 0.802 19.846 19.000 0.073 0.000 1.230 9 A HN 0.564 nan 8.150 nan 0.000 0.448 10 L N 3.193 124.459 121.223 0.072 0.000 2.296 10 L HA 0.695 5.036 4.340 0.001 0.000 0.286 10 L C -1.058 175.867 176.870 0.091 0.000 1.023 10 L CA -0.246 54.656 54.840 0.104 0.000 0.812 10 L CB 1.673 43.758 42.059 0.044 0.000 1.223 10 L HN 0.388 nan 8.230 nan 0.000 0.421 11 V N 3.944 123.937 119.914 0.132 0.000 2.350 11 V HA 0.449 4.570 4.120 0.001 0.000 0.285 11 V C 0.308 176.498 176.094 0.160 0.000 1.014 11 V CA -0.444 61.924 62.300 0.112 0.000 0.831 11 V CB 1.476 33.360 31.823 0.101 0.000 1.000 11 V HN 0.888 nan 8.190 nan 0.000 0.433 12 T N 0.895 115.519 114.554 0.117 0.000 2.910 12 T HA 0.525 4.876 4.350 0.001 0.000 0.293 12 T C 1.065 175.904 174.700 0.233 0.000 1.015 12 T CA 0.346 62.558 62.100 0.186 0.000 1.094 12 T CB 1.353 70.175 68.868 -0.077 0.000 0.968 12 T HN 1.873 nan 8.240 nan 0.000 0.521 13 G N 1.094 110.124 108.800 0.384 0.000 2.323 13 G HA2 -0.067 3.894 3.960 0.001 0.000 0.292 13 G HA3 -0.067 3.894 3.960 0.001 0.000 0.292 13 G C 0.840 175.798 174.900 0.097 0.000 1.040 13 G CA 0.070 45.273 45.100 0.173 0.000 0.942 13 G HN 1.514 nan 8.290 nan 0.000 0.506 14 A N -0.610 122.265 122.820 0.091 0.000 2.167 14 A HA 0.282 4.602 4.320 0.001 0.000 0.214 14 A C 2.447 180.043 177.584 0.020 0.000 1.151 14 A CA 2.237 54.308 52.037 0.057 0.000 0.735 14 A CB -0.357 18.685 19.000 0.069 0.000 0.802 14 A HN 1.436 nan 8.150 nan 0.000 0.467 15 T N -2.920 111.636 114.554 0.002 0.000 3.067 15 T HA 0.293 4.644 4.350 0.001 0.000 0.257 15 T C 1.163 175.864 174.700 0.002 0.000 1.105 15 T CA 0.450 62.544 62.100 -0.010 0.000 1.104 15 T CB -0.343 68.509 68.868 -0.028 0.000 0.925 15 T HN 0.369 nan 8.240 nan 0.000 0.498 16 G N 0.298 109.107 108.800 0.014 0.000 2.684 16 G HA2 0.436 4.396 3.960 0.001 0.000 0.255 16 G HA3 0.436 4.396 3.960 0.001 0.000 0.255 16 G C 1.189 176.100 174.900 0.017 0.000 1.219 16 G CA -0.337 44.774 45.100 0.018 0.000 0.901 16 G HN 0.274 nan 8.290 nan 0.000 0.548 17 G N -0.450 108.360 108.800 0.017 0.000 2.672 17 G HA2 -0.264 3.697 3.960 0.001 0.000 0.218 17 G HA3 -0.264 3.697 3.960 0.001 0.000 0.218 17 G C 1.695 176.606 174.900 0.019 0.000 1.238 17 G CA 1.170 46.281 45.100 0.017 0.000 0.791 17 G HN 0.442 nan 8.290 nan 0.000 0.606 18 L N 0.685 121.921 121.223 0.022 0.000 2.027 18 L HA 0.037 4.378 4.340 0.001 0.000 0.206 18 L C 3.286 180.173 176.870 0.028 0.000 1.074 18 L CA 1.038 55.891 54.840 0.022 0.000 0.745 18 L CB -1.039 41.032 42.059 0.020 0.000 0.898 18 L HN 0.378 nan 8.230 nan 0.000 0.433 19 G N -0.144 108.677 108.800 0.034 0.000 2.476 19 G HA2 -0.334 3.626 3.960 0.001 0.000 0.218 19 G HA3 -0.334 3.626 3.960 0.001 0.000 0.218 19 G C 1.463 176.385 174.900 0.037 0.000 1.164 19 G CA 1.019 46.145 45.100 0.043 0.000 0.768 19 G HN 0.460 nan 8.290 nan 0.000 0.560 20 E N 0.489 120.704 120.200 0.026 0.000 2.051 20 E HA -0.062 4.289 4.350 0.001 0.000 0.192 20 E C 2.806 179.419 176.600 0.021 0.000 0.991 20 E CA 1.068 57.478 56.400 0.017 0.000 0.799 20 E CB -0.296 29.408 29.700 0.007 0.000 0.748 20 E HN 0.330 nan 8.360 nan 0.000 0.449 21 A N 1.072 123.905 122.820 0.022 0.000 1.908 21 A HA -0.176 4.144 4.320 0.001 0.000 0.218 21 A C 2.172 179.776 177.584 0.032 0.000 1.181 21 A CA 1.436 53.487 52.037 0.025 0.000 0.627 21 A CB -0.644 18.369 19.000 0.021 0.000 0.818 21 A HN 0.357 nan 8.150 nan 0.000 0.445 22 I N -0.362 120.228 120.570 0.034 0.000 2.142 22 I HA -0.288 3.883 4.170 0.001 0.000 0.240 22 I C 3.021 179.171 176.117 0.054 0.000 1.078 22 I CA 1.096 62.421 61.300 0.041 0.000 1.343 22 I CB -0.439 37.585 38.000 0.039 0.000 1.046 22 I HN 0.363 nan 8.210 nan 0.000 0.405 23 A N 0.961 123.814 122.820 0.055 0.000 1.883 23 A HA -0.238 4.083 4.320 0.001 0.000 0.217 23 A C 2.398 180.032 177.584 0.084 0.000 1.186 23 A CA 1.728 53.805 52.037 0.066 0.000 0.624 23 A CB -0.659 18.367 19.000 0.042 0.000 0.822 23 A HN 0.330 nan 8.150 nan 0.000 0.444 24 R N -0.646 119.891 120.500 0.062 0.000 2.073 24 R HA -0.099 4.241 4.340 0.001 0.000 0.234 24 R C 2.521 178.889 176.300 0.114 0.000 1.134 24 R CA 1.313 57.463 56.100 0.083 0.000 0.952 24 R CB -0.509 29.820 30.300 0.048 0.000 0.850 24 R HN 0.525 nan 8.270 nan 0.000 0.433 25 A N 1.233 124.101 122.820 0.079 0.000 1.873 25 A HA -0.111 4.210 4.320 0.001 0.000 0.215 25 A C 2.216 179.846 177.584 0.077 0.000 1.186 25 A CA 1.084 53.161 52.037 0.067 0.000 0.616 25 A CB -0.544 18.482 19.000 0.044 0.000 0.823 25 A HN 0.165 nan 8.150 nan 0.000 0.442 26 L N -1.503 119.772 121.223 0.086 0.000 2.042 26 L HA -0.235 4.106 4.340 0.001 0.000 0.210 26 L C 2.659 179.592 176.870 0.105 0.000 1.076 26 L CA 1.923 56.815 54.840 0.088 0.000 0.749 26 L CB -0.668 41.444 42.059 0.089 0.000 0.893 26 L HN 0.667 nan 8.230 nan 0.000 0.432 27 H N -0.015 119.078 119.070 0.039 0.000 2.293 27 H HA -0.160 4.397 4.556 0.001 0.000 0.300 27 H C 2.152 177.500 175.328 0.032 0.000 1.082 27 H CA 1.693 57.763 56.048 0.036 0.000 1.308 27 H CB -0.033 29.746 29.762 0.029 0.000 1.375 27 H HN 0.274 nan 8.280 nan 0.000 0.495 28 A N 0.344 123.189 122.820 0.041 0.000 1.986 28 A HA -0.202 4.119 4.320 0.001 0.000 0.220 28 A C 2.014 179.579 177.584 -0.031 0.000 1.171 28 A CA 1.772 53.804 52.037 -0.009 0.000 0.640 28 A CB -0.346 18.684 19.000 0.051 0.000 0.811 28 A HN 0.552 nan 8.150 nan 0.000 0.451 29 Q N -1.342 118.457 119.800 -0.002 0.000 2.373 29 Q HA 0.182 4.522 4.340 0.001 0.000 0.206 29 Q C 1.178 177.171 176.000 -0.011 0.000 0.942 29 Q CA 0.744 56.556 55.803 0.014 0.000 0.953 29 Q CB -0.131 28.638 28.738 0.053 0.000 1.022 29 Q HN 1.010 nan 8.270 nan 0.000 0.502 30 G N 0.188 108.944 108.800 -0.073 0.000 2.157 30 G HA2 -0.282 3.679 3.960 0.001 0.000 0.248 30 G HA3 -0.282 3.679 3.960 0.001 0.000 0.248 30 G C 0.363 175.238 174.900 -0.041 0.000 0.979 30 G CA 0.109 45.161 45.100 -0.080 0.000 0.650 30 G HN 0.588 nan 8.290 nan 0.000 0.529 31 A N -0.147 122.667 122.820 -0.011 0.000 2.407 31 A HA 0.675 4.995 4.320 0.001 0.000 0.248 31 A C 0.564 178.199 177.584 0.085 0.000 1.082 31 A CA 0.033 52.097 52.037 0.044 0.000 0.785 31 A CB 0.293 19.334 19.000 0.068 0.000 1.020 31 A HN 0.805 nan 8.150 nan 0.000 0.489 32 I N 2.249 122.889 120.570 0.117 0.000 2.337 32 I HA 0.233 4.404 4.170 0.001 0.000 0.291 32 I C -0.595 175.653 176.117 0.218 0.000 1.046 32 I CA -0.161 61.254 61.300 0.191 0.000 1.324 32 I CB 1.150 39.280 38.000 0.217 0.000 1.409 32 I HN 0.252 nan 8.210 nan 0.000 0.494 33 V N 5.761 125.825 119.914 0.250 0.000 2.384 33 V HA 0.436 4.557 4.120 0.001 0.000 0.287 33 V C 0.703 176.941 176.094 0.239 0.000 1.020 33 V CA -0.701 61.726 62.300 0.211 0.000 0.850 33 V CB 1.415 33.340 31.823 0.170 0.000 0.987 33 V HN 0.876 nan 8.190 nan 0.000 0.436 34 G N 5.304 114.260 108.800 0.260 0.000 2.365 34 G HA2 0.504 4.465 3.960 0.001 0.000 0.293 34 G HA3 0.504 4.465 3.960 0.001 0.000 0.293 34 G C -0.359 174.696 174.900 0.258 0.000 1.128 34 G CA -0.428 44.871 45.100 0.332 0.000 0.971 34 G HN 0.667 nan 8.290 nan 0.000 0.422 35 L N 3.402 124.700 121.223 0.125 0.000 2.282 35 L HA 0.225 4.566 4.340 0.001 0.000 0.287 35 L C 0.495 177.462 176.870 0.162 0.000 1.075 35 L CA -0.844 54.057 54.840 0.102 0.000 0.839 35 L CB 0.322 42.381 42.059 0.001 0.000 1.219 35 L HN 0.681 nan 8.230 nan 0.000 0.434 36 H N 2.799 121.961 119.070 0.153 0.000 2.525 36 H HA 0.720 5.276 4.556 0.001 0.000 0.339 36 H C 0.029 175.406 175.328 0.083 0.000 1.109 36 H CA 0.220 56.357 56.048 0.149 0.000 1.352 36 H CB 1.483 31.325 29.762 0.133 0.000 1.461 36 H HN 0.617 nan 8.280 nan 0.000 0.533 37 G N 1.291 109.533 108.800 -0.929 0.000 2.554 37 G HA2 0.243 4.204 3.960 0.001 0.000 0.306 37 G HA3 0.243 4.204 3.960 0.001 0.000 0.306 37 G C 0.146 174.723 174.900 -0.539 0.000 1.320 37 G CA -0.130 44.579 45.100 -0.651 0.000 0.800 37 G HN 0.723 nan 8.290 nan 0.000 0.481 38 T N -2.617 111.799 114.554 -0.229 0.000 3.038 38 T HA 0.240 4.591 4.350 0.001 0.000 0.244 38 T C 0.886 175.546 174.700 -0.067 0.000 1.016 38 T CA 0.095 62.132 62.100 -0.106 0.000 1.098 38 T CB 0.188 69.035 68.868 -0.036 0.000 0.954 38 T HN 0.283 nan 8.240 nan 0.000 0.469 39 R N 2.371 122.832 120.500 -0.065 0.000 2.608 39 R HA 0.287 4.628 4.340 0.001 0.000 0.277 39 R C 1.012 177.284 176.300 -0.047 0.000 1.341 39 R CA -0.094 55.980 56.100 -0.043 0.000 1.199 39 R CB 0.534 30.815 30.300 -0.033 0.000 1.156 39 R HN 0.573 nan 8.270 nan 0.000 0.558 40 E N 2.236 122.413 120.200 -0.039 0.000 2.147 40 E HA -0.289 4.062 4.350 0.001 0.000 0.199 40 E C 0.473 177.051 176.600 -0.036 0.000 1.005 40 E CA 2.025 58.404 56.400 -0.034 0.000 0.810 40 E CB 0.427 30.117 29.700 -0.016 0.000 0.736 40 E HN 0.545 nan 8.360 nan 0.000 0.460 41 E N 0.835 121.017 120.200 -0.030 0.000 2.012 41 E HA -0.180 4.171 4.350 0.001 0.000 0.197 41 E C 2.046 178.625 176.600 -0.035 0.000 1.007 41 E CA 1.117 57.500 56.400 -0.029 0.000 0.816 41 E CB -0.257 29.429 29.700 -0.023 0.000 0.762 41 E HN 0.030 nan 8.360 nan 0.000 0.451 42 K N 0.436 120.815 120.400 -0.035 0.000 2.218 42 K HA -0.140 4.181 4.320 0.001 0.000 0.205 42 K C 2.106 178.679 176.600 -0.045 0.000 1.046 42 K CA 0.911 57.177 56.287 -0.036 0.000 0.933 42 K CB -0.287 32.193 32.500 -0.032 0.000 0.728 42 K HN 0.178 nan 8.250 nan 0.000 0.454 43 L N 0.730 121.922 121.223 -0.053 0.000 2.005 43 L HA -0.204 4.137 4.340 0.001 0.000 0.207 43 L C 2.391 179.221 176.870 -0.068 0.000 1.072 43 L CA 1.224 56.027 54.840 -0.062 0.000 0.744 43 L CB -0.331 41.687 42.059 -0.069 0.000 0.895 43 L HN 0.034 nan 8.230 nan 0.000 0.433 44 K N -0.004 120.358 120.400 -0.063 0.000 2.147 44 K HA -0.240 4.081 4.320 0.001 0.000 0.205 44 K C 1.874 178.436 176.600 -0.064 0.000 1.049 44 K CA 1.313 57.559 56.287 -0.068 0.000 0.936 44 K CB -0.229 32.238 32.500 -0.055 0.000 0.722 44 K HN 0.421 nan 8.250 nan 0.000 0.446 45 E N 0.940 121.107 120.200 -0.054 0.000 2.106 45 E HA -0.101 4.249 4.350 0.001 0.000 0.192 45 E C 2.072 178.639 176.600 -0.055 0.000 0.984 45 E CA 0.423 56.794 56.400 -0.048 0.000 0.806 45 E CB 0.075 29.752 29.700 -0.038 0.000 0.750 45 E HN 0.173 nan 8.360 nan 0.000 0.458 46 L N 0.267 121.454 121.223 -0.060 0.000 2.109 46 L HA -0.080 4.261 4.340 0.001 0.000 0.207 46 L C 2.476 179.287 176.870 -0.097 0.000 1.086 46 L CA 1.107 55.906 54.840 -0.069 0.000 0.760 46 L CB -0.373 41.650 42.059 -0.060 0.000 0.910 46 L HN 0.227 nan 8.230 nan 0.000 0.437 47 A N -0.057 122.703 122.820 -0.100 0.000 1.908 47 A HA -0.229 4.091 4.320 0.001 0.000 0.218 47 A C 2.409 179.922 177.584 -0.119 0.000 1.181 47 A CA 1.817 53.780 52.037 -0.124 0.000 0.627 47 A CB -0.731 18.194 19.000 -0.125 0.000 0.818 47 A HN 0.528 nan 8.150 nan 0.000 0.445 48 A N -0.607 122.158 122.820 -0.092 0.000 1.930 48 A HA -0.134 4.187 4.320 0.001 0.000 0.217 48 A C 2.014 179.556 177.584 -0.071 0.000 1.175 48 A CA 1.738 53.730 52.037 -0.075 0.000 0.627 48 A CB -0.468 18.497 19.000 -0.058 0.000 0.815 48 A HN 0.690 nan 8.150 nan 0.000 0.443 49 E N -0.007 120.148 120.200 -0.075 0.000 2.047 49 E HA -0.136 4.215 4.350 0.001 0.000 0.191 49 E C 1.813 178.361 176.600 -0.086 0.000 0.987 49 E CA 1.168 57.528 56.400 -0.066 0.000 0.799 49 E CB -0.192 29.473 29.700 -0.058 0.000 0.752 49 E HN 0.628 nan 8.360 nan 0.000 0.449 50 L N -0.466 120.662 121.223 -0.158 0.000 2.240 50 L HA 0.109 4.450 4.340 0.001 0.000 0.211 50 L C 1.848 178.616 176.870 -0.170 0.000 1.106 50 L CA 0.464 55.134 54.840 -0.284 0.000 0.793 50 L CB -0.652 41.025 42.059 -0.637 0.000 0.927 50 L HN 0.482 nan 8.230 nan 0.000 0.446 51 G N 0.402 109.131 108.800 -0.119 0.000 2.687 51 G HA2 -0.307 3.654 3.960 0.001 0.000 0.303 51 G HA3 -0.307 3.654 3.960 0.001 0.000 0.303 51 G C 0.116 174.986 174.900 -0.050 0.000 1.209 51 G CA 0.157 45.221 45.100 -0.060 0.000 0.968 51 G HN 0.372 nan 8.290 nan 0.000 0.549 52 E N 1.161 121.379 120.200 0.029 0.000 2.342 52 E HA 0.592 4.942 4.350 0.001 0.000 0.257 52 E C 0.561 177.231 176.600 0.117 0.000 1.150 52 E CA -0.400 56.020 56.400 0.034 0.000 0.926 52 E CB 0.336 30.055 29.700 0.032 0.000 1.074 52 E HN 0.544 nan 8.360 nan 0.000 0.449 53 R N -0.404 120.122 120.500 0.044 0.000 3.525 53 R HA -0.213 4.128 4.340 0.001 0.000 0.276 53 R C -1.053 175.316 176.300 0.115 0.000 1.116 53 R CA 0.179 56.337 56.100 0.096 0.000 0.745 53 R CB -1.613 28.774 30.300 0.145 0.000 1.185 53 R HN 0.300 nan 8.270 nan 0.000 0.454 54 I N 0.118 120.650 120.570 -0.062 0.000 2.582 54 I HA 0.429 4.600 4.170 0.001 0.000 0.292 54 I C -0.297 175.638 176.117 -0.304 0.000 1.066 54 I CA -0.341 60.914 61.300 -0.076 0.000 1.053 54 I CB 1.495 39.420 38.000 -0.125 0.000 1.241 54 I HN -0.060 nan 8.210 nan 0.000 0.421 55 F N 5.067 124.893 119.950 -0.206 0.000 2.508 55 F HA 0.653 5.181 4.527 0.001 0.000 0.325 55 F C -0.130 175.292 175.800 -0.630 0.000 1.090 55 F CA -1.015 56.700 58.000 -0.476 0.000 0.945 55 F CB 1.838 40.432 39.000 -0.676 0.000 1.156 55 F HN -0.054 nan 8.300 nan 0.000 0.463 56 V N 3.560 123.185 119.914 -0.481 0.000 2.398 56 V HA 0.349 4.469 4.120 0.001 0.000 0.286 56 V C -0.995 174.843 176.094 -0.426 0.000 1.026 56 V CA -0.589 61.496 62.300 -0.357 0.000 0.868 56 V CB 1.198 32.916 31.823 -0.176 0.000 0.982 56 V HN 0.483 nan 8.190 nan 0.000 0.443 57 F N 6.674 126.677 119.950 0.087 0.000 2.686 57 F HA 0.415 4.942 4.527 0.001 0.000 0.365 57 F C -2.269 173.571 175.800 0.066 0.000 1.196 57 F CA -3.086 54.971 58.000 0.095 0.000 1.198 57 F CB 1.311 40.386 39.000 0.127 0.000 1.454 57 F HN 0.308 nan 8.300 nan 0.000 0.539 58 P HA 0.448 nan 4.420 nan 0.000 0.276 58 P C -0.720 176.660 177.300 0.134 0.000 1.230 58 P CA 0.119 63.250 63.100 0.051 0.000 0.776 58 P CB 1.839 33.553 31.700 0.024 0.000 0.888 59 A N 2.893 125.797 122.820 0.140 0.000 2.589 59 A HA 0.382 4.702 4.320 0.001 0.000 0.296 59 A C -0.955 176.781 177.584 0.253 0.000 1.062 59 A CA -0.820 51.360 52.037 0.239 0.000 0.686 59 A CB 1.025 20.196 19.000 0.285 0.000 1.282 59 A HN 0.625 nan 8.150 nan 0.000 0.404 60 N N 2.366 121.150 118.700 0.141 0.000 2.437 60 N HA 0.312 5.053 4.740 0.001 0.000 0.243 60 N C 0.235 175.798 175.510 0.088 0.000 1.041 60 N CA -0.548 52.564 53.050 0.104 0.000 0.940 60 N CB 0.448 38.969 38.487 0.058 0.000 1.133 60 N HN 0.623 nan 8.380 nan 0.000 0.506 61 L N 2.397 123.678 121.223 0.096 0.000 2.552 61 L HA -0.036 4.304 4.340 0.001 0.000 0.227 61 L C 1.914 178.790 176.870 0.010 0.000 1.146 61 L CA 0.342 55.199 54.840 0.027 0.000 0.858 61 L CB -0.105 41.956 42.059 0.003 0.000 0.969 61 L HN 0.569 nan 8.230 nan 0.000 0.451 62 S N -1.081 114.633 115.700 0.023 0.000 2.428 62 S HA -0.110 4.361 4.470 0.001 0.000 0.230 62 S C 0.863 175.469 174.600 0.010 0.000 1.014 62 S CA 0.565 58.772 58.200 0.012 0.000 0.957 62 S CB -0.207 63.004 63.200 0.017 0.000 0.784 62 S HN 0.370 nan 8.310 nan 0.000 0.499 63 D N 1.415 121.824 120.400 0.016 0.000 2.393 63 D HA 0.147 4.788 4.640 0.001 0.000 0.232 63 D C 1.007 177.311 176.300 0.006 0.000 1.192 63 D CA -0.302 53.706 54.000 0.014 0.000 0.882 63 D CB 0.425 41.237 40.800 0.020 0.000 1.038 63 D HN 0.057 nan 8.370 nan 0.000 0.499 64 R N 2.878 123.382 120.500 0.005 0.000 2.117 64 R HA -0.172 4.168 4.340 0.001 0.000 0.243 64 R C 1.059 177.356 176.300 -0.005 0.000 1.143 64 R CA 1.346 57.448 56.100 0.003 0.000 0.968 64 R CB 0.291 30.601 30.300 0.015 0.000 0.863 64 R HN 0.374 nan 8.270 nan 0.000 0.444 65 E N 0.027 120.226 120.200 -0.001 0.000 2.107 65 E HA -0.084 4.267 4.350 0.001 0.000 0.191 65 E C 1.832 178.426 176.600 -0.010 0.000 0.982 65 E CA 1.129 57.526 56.400 -0.006 0.000 0.809 65 E CB -0.240 29.460 29.700 0.000 0.000 0.756 65 E HN 0.464 nan 8.360 nan 0.000 0.459 66 A N 1.007 123.827 122.820 -0.001 0.000 1.933 66 A HA -0.125 4.195 4.320 0.001 0.000 0.218 66 A C 2.578 180.154 177.584 -0.014 0.000 1.175 66 A CA 1.312 53.352 52.037 0.006 0.000 0.628 66 A CB -0.608 18.410 19.000 0.029 0.000 0.814 66 A HN 0.132 nan 8.150 nan 0.000 0.444 67 V N 0.326 120.222 119.914 -0.030 0.000 2.295 67 V HA -0.293 3.827 4.120 0.001 0.000 0.246 67 V C 2.458 178.500 176.094 -0.088 0.000 1.049 67 V CA 2.379 64.637 62.300 -0.070 0.000 1.024 67 V CB -0.695 31.086 31.823 -0.070 0.000 0.648 67 V HN 0.555 nan 8.190 nan 0.000 0.447 68 K N 0.353 120.711 120.400 -0.070 0.000 2.026 68 K HA -0.154 4.166 4.320 0.001 0.000 0.208 68 K C 2.339 178.890 176.600 -0.082 0.000 1.048 68 K CA 1.549 57.789 56.287 -0.079 0.000 0.929 68 K CB -0.488 31.977 32.500 -0.057 0.000 0.713 68 K HN 0.469 nan 8.250 nan 0.000 0.439 69 A N 2.099 124.882 122.820 -0.062 0.000 1.908 69 A HA -0.173 4.148 4.320 0.001 0.000 0.218 69 A C 2.122 179.645 177.584 -0.102 0.000 1.181 69 A CA 1.136 53.137 52.037 -0.061 0.000 0.627 69 A CB -0.708 18.275 19.000 -0.028 0.000 0.818 69 A HN 0.278 nan 8.150 nan 0.000 0.445 70 L N -0.517 120.644 121.223 -0.104 0.000 1.971 70 L HA -0.213 4.128 4.340 0.001 0.000 0.215 70 L C 2.576 179.286 176.870 -0.265 0.000 1.072 70 L CA 2.228 56.970 54.840 -0.163 0.000 0.758 70 L CB -1.044 40.940 42.059 -0.124 0.000 0.889 70 L HN 0.456 nan 8.230 nan 0.000 0.433 71 G N -1.348 107.328 108.800 -0.206 0.000 2.442 71 G HA2 -0.293 3.668 3.960 0.001 0.000 0.219 71 G HA3 -0.293 3.668 3.960 0.001 0.000 0.219 71 G C 1.394 176.169 174.900 -0.208 0.000 1.141 71 G CA 0.705 45.681 45.100 -0.206 0.000 0.763 71 G HN 0.523 nan 8.290 nan 0.000 0.554 72 Q N -0.312 119.385 119.800 -0.172 0.000 2.083 72 Q HA 0.027 4.368 4.340 0.001 0.000 0.198 72 Q C 2.537 178.432 176.000 -0.175 0.000 0.969 72 Q CA 1.072 56.790 55.803 -0.142 0.000 0.838 72 Q CB -0.143 28.537 28.738 -0.097 0.000 0.900 72 Q HN 0.392 nan 8.270 nan 0.000 0.436 73 K N 0.485 120.753 120.400 -0.221 0.000 2.026 73 K HA -0.161 4.160 4.320 0.001 0.000 0.208 73 K C 2.034 178.364 176.600 -0.450 0.000 1.048 73 K CA 1.247 57.382 56.287 -0.254 0.000 0.929 73 K CB -0.130 32.227 32.500 -0.237 0.000 0.713 73 K HN 0.173 nan 8.250 nan 0.000 0.439 74 A N 1.172 123.550 122.820 -0.737 0.000 1.877 74 A HA -0.199 4.122 4.320 0.001 0.000 0.216 74 A C 1.968 179.325 177.584 -0.377 0.000 1.186 74 A CA 1.916 53.463 52.037 -0.816 0.000 0.620 74 A CB -0.577 17.988 19.000 -0.724 0.000 0.822 74 A HN 0.454 nan 8.150 nan 0.000 0.443 75 E N 0.274 120.312 120.200 -0.270 0.000 2.085 75 E HA -0.222 4.129 4.350 0.001 0.000 0.194 75 E C 1.941 178.458 176.600 -0.139 0.000 0.994 75 E CA 1.890 58.188 56.400 -0.170 0.000 0.801 75 E CB -0.250 29.372 29.700 -0.130 0.000 0.743 75 E HN 0.734 nan 8.360 nan 0.000 0.453 76 E N 0.036 120.156 120.200 -0.133 0.000 2.016 76 E HA -0.172 4.179 4.350 0.001 0.000 0.190 76 E C 1.904 178.463 176.600 -0.067 0.000 0.985 76 E CA 1.119 57.473 56.400 -0.077 0.000 0.802 76 E CB -0.138 29.533 29.700 -0.049 0.000 0.762 76 E HN 0.355 nan 8.360 nan 0.000 0.448 77 E N -0.148 120.006 120.200 -0.077 0.000 2.204 77 E HA -0.126 4.224 4.350 0.001 0.000 0.194 77 E C 1.932 178.373 176.600 -0.265 0.000 0.989 77 E CA 0.952 57.341 56.400 -0.018 0.000 0.824 77 E CB -0.003 29.804 29.700 0.178 0.000 0.756 77 E HN 0.414 nan 8.360 nan 0.000 0.477 78 M N -0.643 118.681 119.600 -0.460 0.000 2.495 78 M HA 0.156 4.637 4.480 0.001 0.000 0.237 78 M C 0.944 177.160 176.300 -0.141 0.000 1.131 78 M CA 0.458 55.453 55.300 -0.509 0.000 1.032 78 M CB 0.758 33.078 32.600 -0.467 0.000 1.513 78 M HN 0.174 nan 8.290 nan 0.000 0.488 79 G N 1.610 110.355 108.800 -0.091 0.000 2.225 79 G HA2 -0.026 3.935 3.960 0.001 0.000 0.264 79 G HA3 -0.026 3.935 3.960 0.001 0.000 0.264 79 G C 0.345 175.219 174.900 -0.043 0.000 1.060 79 G CA 0.068 45.148 45.100 -0.034 0.000 0.833 79 G HN 0.955 nan 8.290 nan 0.000 0.498 80 G N -2.654 106.103 108.800 -0.072 0.000 3.067 80 G HA2 0.305 4.266 3.960 0.001 0.000 0.686 80 G HA3 0.305 4.266 3.960 0.001 0.000 0.686 80 G C -0.452 174.407 174.900 -0.068 0.000 1.119 80 G CA -0.181 44.880 45.100 -0.065 0.000 0.790 80 G HN 1.491 nan 8.290 nan 0.000 0.605 81 V N 3.291 123.161 119.914 -0.073 0.000 2.407 81 V HA 0.365 4.485 4.120 0.001 0.000 0.278 81 V C 0.657 176.727 176.094 -0.041 0.000 1.037 81 V CA -0.032 62.233 62.300 -0.059 0.000 0.900 81 V CB 1.627 33.406 31.823 -0.074 0.000 0.983 81 V HN 0.806 nan 8.190 nan 0.000 0.459 82 D N 3.830 124.215 120.400 -0.024 0.000 2.277 82 D HA 0.198 4.839 4.640 0.001 0.000 0.209 82 D C 0.330 176.619 176.300 -0.018 0.000 0.970 82 D CA 1.054 55.041 54.000 -0.021 0.000 0.874 82 D CB 0.946 41.740 40.800 -0.010 0.000 0.982 82 D HN 0.414 nan 8.370 nan 0.000 0.504 83 I N 1.484 122.049 120.570 -0.008 0.000 2.468 83 I HA 0.192 4.363 4.170 0.001 0.000 0.285 83 I C -1.229 174.887 176.117 -0.001 0.000 1.039 83 I CA -0.894 60.405 61.300 -0.003 0.000 1.074 83 I CB 2.656 40.663 38.000 0.011 0.000 1.228 83 I HN -0.227 nan 8.210 nan 0.000 0.436 84 L N 8.558 129.776 121.223 -0.008 0.000 2.305 84 L HA 0.599 4.940 4.340 0.001 0.000 0.284 84 L C -0.856 176.015 176.870 0.002 0.000 1.013 84 L CA -0.383 54.452 54.840 -0.007 0.000 0.819 84 L CB 1.618 43.665 42.059 -0.020 0.000 1.227 84 L HN 0.328 nan 8.230 nan 0.000 0.417 85 V N 5.277 125.198 119.914 0.012 0.000 2.293 85 V HA 0.403 4.524 4.120 0.001 0.000 0.275 85 V C -0.046 176.055 176.094 0.011 0.000 1.021 85 V CA -0.705 61.604 62.300 0.016 0.000 0.815 85 V CB 0.785 32.624 31.823 0.028 0.000 1.025 85 V HN 0.694 nan 8.190 nan 0.000 0.448 86 N N 4.037 122.739 118.700 0.004 0.000 2.508 86 N HA 0.089 4.830 4.740 0.001 0.000 0.253 86 N C 0.772 176.282 175.510 0.000 0.000 1.145 86 N CA 0.134 53.179 53.050 -0.007 0.000 0.973 86 N CB 0.873 39.357 38.487 -0.005 0.000 1.305 86 N HN 0.765 nan 8.380 nan 0.000 0.506 87 N N 1.338 120.046 118.700 0.014 0.000 2.460 87 N HA 0.055 4.796 4.740 0.001 0.000 0.193 87 N C 0.118 175.651 175.510 0.038 0.000 1.080 87 N CA -0.162 52.905 53.050 0.027 0.000 0.869 87 N CB 0.328 38.840 38.487 0.041 0.000 1.201 87 N HN 0.361 nan 8.380 nan 0.000 0.457 88 A N -0.204 122.645 122.820 0.047 0.000 2.511 88 A HA 0.572 4.893 4.320 0.001 0.000 0.242 88 A C 0.510 178.120 177.584 0.044 0.000 1.069 88 A CA 0.538 52.614 52.037 0.066 0.000 0.763 88 A CB -0.303 18.756 19.000 0.098 0.000 1.001 88 A HN 0.434 nan 8.150 nan 0.000 0.498 89 G N 0.375 109.215 108.800 0.066 0.000 2.673 89 G HA2 0.593 4.554 3.960 0.001 0.000 0.292 89 G HA3 0.593 4.554 3.960 0.001 0.000 0.292 89 G C -0.853 174.110 174.900 0.105 0.000 1.450 89 G CA -0.095 45.056 45.100 0.084 0.000 0.837 89 G HN 1.505 nan 8.290 nan 0.000 0.505 90 I N -1.652 118.990 120.570 0.120 0.000 3.042 90 I HA 0.949 5.119 4.170 0.001 0.000 0.310 90 I C -0.175 176.014 176.117 0.120 0.000 1.117 90 I CA -1.055 60.296 61.300 0.085 0.000 1.003 90 I CB 2.640 40.669 38.000 0.048 0.000 1.228 90 I HN 0.661 nan 8.210 nan 0.000 0.443 91 T N 0.488 115.051 114.554 0.015 0.000 2.908 91 T HA 0.629 4.980 4.350 0.001 0.000 0.290 91 T C -0.296 174.405 174.700 0.002 0.000 1.034 91 T CA -0.930 61.149 62.100 -0.035 0.000 1.010 91 T CB 1.909 70.642 68.868 -0.224 0.000 1.068 91 T HN 0.689 nan 8.240 nan 0.000 0.481 92 R N 2.393 122.911 120.500 0.029 0.000 2.639 92 R HA 0.321 4.661 4.340 0.001 0.000 0.273 92 R C -1.316 175.016 176.300 0.054 0.000 1.732 92 R CA -0.577 55.546 56.100 0.038 0.000 1.586 92 R CB 0.590 30.922 30.300 0.052 0.000 1.263 92 R HN 0.701 nan 8.270 nan 0.000 0.615 93 D N 0.504 120.921 120.400 0.029 0.000 2.344 93 D HA 0.626 5.266 4.640 0.001 0.000 0.244 93 D C 0.824 177.158 176.300 0.056 0.000 1.134 93 D CA 0.665 54.690 54.000 0.041 0.000 0.930 93 D CB 1.488 42.293 40.800 0.007 0.000 1.175 93 D HN 0.585 nan 8.370 nan 0.000 0.437 94 G N -0.286 108.559 108.800 0.076 0.000 2.350 94 G HA2 0.132 4.093 3.960 0.001 0.000 0.305 94 G HA3 0.132 4.093 3.960 0.001 0.000 0.305 94 G C -1.109 173.854 174.900 0.105 0.000 1.479 94 G CA -1.069 44.074 45.100 0.073 0.000 0.949 94 G HN 0.387 nan 8.290 nan 0.000 0.651 95 L N 1.107 122.385 121.223 0.092 0.000 2.514 95 L HA 0.135 4.476 4.340 0.001 0.000 0.280 95 L C 1.922 178.885 176.870 0.154 0.000 1.223 95 L CA -0.285 54.629 54.840 0.124 0.000 0.864 95 L CB 0.318 42.431 42.059 0.089 0.000 1.118 95 L HN 0.672 nan 8.230 nan 0.000 0.494 96 F N 3.185 123.168 119.950 0.056 0.000 2.161 96 F HA -0.203 4.325 4.527 0.001 0.000 0.300 96 F C 2.043 177.857 175.800 0.024 0.000 1.089 96 F CA 1.977 60.007 58.000 0.052 0.000 1.282 96 F CB -0.096 38.930 39.000 0.043 0.000 1.010 96 F HN 0.346 nan 8.300 nan 0.000 0.485 97 V N -0.959 118.928 119.914 -0.045 0.000 2.759 97 V HA -0.147 3.974 4.120 0.001 0.000 0.256 97 V C 1.826 177.827 176.094 -0.155 0.000 1.080 97 V CA 1.847 64.057 62.300 -0.150 0.000 1.101 97 V CB -0.915 30.904 31.823 -0.007 0.000 0.698 97 V HN 0.398 nan 8.190 nan 0.000 0.477 98 R N -0.331 120.115 120.500 -0.091 0.000 2.362 98 R HA 0.442 4.783 4.340 0.001 0.000 0.227 98 R C 0.809 177.070 176.300 -0.065 0.000 0.905 98 R CA -0.153 55.911 56.100 -0.061 0.000 1.067 98 R CB 0.191 30.483 30.300 -0.013 0.000 1.078 98 R HN 0.489 nan 8.270 nan 0.000 0.516 99 M N 2.820 122.351 119.600 -0.114 0.000 2.156 99 M HA 0.092 4.573 4.480 0.001 0.000 0.345 99 M C 0.108 176.371 176.300 -0.062 0.000 1.398 99 M CA -0.121 55.153 55.300 -0.043 0.000 1.148 99 M CB 0.759 33.374 32.600 0.026 0.000 1.663 99 M HN 0.044 nan 8.290 nan 0.000 0.464 100 S N 2.854 118.554 115.700 0.000 0.000 2.600 100 S HA 0.118 4.589 4.470 0.001 0.000 0.265 100 S C 0.568 175.203 174.600 0.058 0.000 1.325 100 S CA -0.525 57.678 58.200 0.005 0.000 1.002 100 S CB 0.755 63.967 63.200 0.019 0.000 0.921 100 S HN 0.739 nan 8.310 nan 0.000 0.554 101 D N 1.299 121.724 120.400 0.041 0.000 2.123 101 D HA -0.092 4.548 4.640 0.001 0.000 0.196 101 D C 1.824 178.215 176.300 0.152 0.000 0.992 101 D CA 1.798 55.852 54.000 0.092 0.000 0.833 101 D CB -0.411 40.417 40.800 0.047 0.000 0.954 101 D HN 0.770 nan 8.370 nan 0.000 0.455 102 E N 0.574 120.833 120.200 0.098 0.000 2.072 102 E HA -0.121 4.230 4.350 0.001 0.000 0.191 102 E C 1.655 178.314 176.600 0.098 0.000 0.985 102 E CA 0.976 57.426 56.400 0.085 0.000 0.801 102 E CB -0.142 29.589 29.700 0.052 0.000 0.750 102 E HN 0.198 nan 8.360 nan 0.000 0.452 103 D N -0.243 120.224 120.400 0.111 0.000 2.117 103 D HA -0.163 4.478 4.640 0.001 0.000 0.197 103 D C 1.342 177.739 176.300 0.161 0.000 0.987 103 D CA 0.727 54.797 54.000 0.116 0.000 0.829 103 D CB -0.267 40.602 40.800 0.114 0.000 0.961 103 D HN 0.291 nan 8.370 nan 0.000 0.460 104 W N 1.679 123.000 121.300 0.036 0.000 2.408 104 W HA -0.144 4.517 4.660 0.001 0.000 0.311 104 W C 1.170 177.711 176.519 0.036 0.000 1.190 104 W CA 1.069 58.444 57.345 0.050 0.000 1.321 104 W CB -0.136 29.354 29.460 0.050 0.000 1.143 104 W HN -0.105 nan 8.180 nan 0.000 0.501 105 D N 0.738 121.252 120.400 0.190 0.000 2.097 105 D HA -0.153 4.488 4.640 0.001 0.000 0.195 105 D C 2.371 178.642 176.300 -0.049 0.000 0.989 105 D CA 2.187 56.224 54.000 0.063 0.000 0.827 105 D CB -0.934 39.943 40.800 0.128 0.000 0.966 105 D HN 0.157 nan 8.370 nan 0.000 0.456 106 A N 0.644 123.457 122.820 -0.012 0.000 1.883 106 A HA -0.176 4.144 4.320 0.001 0.000 0.217 106 A C 2.562 180.108 177.584 -0.064 0.000 1.186 106 A CA 1.594 53.618 52.037 -0.022 0.000 0.624 106 A CB -0.893 18.111 19.000 0.008 0.000 0.822 106 A HN 0.159 nan 8.150 nan 0.000 0.444 107 V N 0.029 119.884 119.914 -0.097 0.000 2.343 107 V HA -0.193 3.928 4.120 0.001 0.000 0.247 107 V C 2.521 178.486 176.094 -0.216 0.000 1.051 107 V CA 1.591 63.821 62.300 -0.117 0.000 1.036 107 V CB -0.580 31.190 31.823 -0.088 0.000 0.654 107 V HN 0.495 nan 8.190 nan 0.000 0.451 108 L N 0.648 121.650 121.223 -0.368 0.000 2.093 108 L HA -0.116 4.225 4.340 0.001 0.000 0.208 108 L C 2.862 179.601 176.870 -0.217 0.000 1.085 108 L CA 2.700 57.312 54.840 -0.380 0.000 0.755 108 L CB -1.770 39.958 42.059 -0.553 0.000 0.904 108 L HN 0.670 nan 8.230 nan 0.000 0.435 109 T N -3.129 111.332 114.554 -0.155 0.000 2.737 109 T HA -0.099 4.251 4.350 0.001 0.000 0.265 109 T C 1.949 176.600 174.700 -0.080 0.000 1.038 109 T CA 1.405 63.449 62.100 -0.094 0.000 1.144 109 T CB -0.661 68.176 68.868 -0.052 0.000 0.866 109 T HN 0.044 nan 8.240 nan 0.000 0.434 110 V N 2.757 122.628 119.914 -0.071 0.000 2.283 110 V HA -0.106 4.015 4.120 0.001 0.000 0.243 110 V C 2.590 178.641 176.094 -0.072 0.000 1.039 110 V CA 2.089 64.359 62.300 -0.051 0.000 1.016 110 V CB -0.885 30.925 31.823 -0.021 0.000 0.650 110 V HN 0.599 nan 8.190 nan 0.000 0.449 111 N N -0.656 117.988 118.700 -0.094 0.000 2.409 111 N HA -0.060 4.681 4.740 0.001 0.000 0.179 111 N C 1.426 176.844 175.510 -0.153 0.000 1.032 111 N CA 0.774 53.755 53.050 -0.115 0.000 0.898 111 N CB 0.235 38.634 38.487 -0.147 0.000 0.971 111 N HN 0.277 nan 8.380 nan 0.000 0.441 112 L N -0.324 120.796 121.223 -0.171 0.000 2.614 112 L HA 0.186 4.526 4.340 0.001 0.000 0.185 112 L C 1.976 178.724 176.870 -0.203 0.000 1.098 112 L CA 1.290 56.005 54.840 -0.208 0.000 0.852 112 L CB -0.591 41.340 42.059 -0.213 0.000 1.213 112 L HN -0.142 nan 8.230 nan 0.000 0.491 113 T N -0.522 113.944 114.554 -0.147 0.000 2.777 113 T HA -0.159 4.192 4.350 0.001 0.000 0.266 113 T C 1.983 176.685 174.700 0.005 0.000 1.040 113 T CA 1.746 63.803 62.100 -0.071 0.000 1.141 113 T CB -0.417 68.407 68.868 -0.072 0.000 0.868 113 T HN 0.532 nan 8.240 nan 0.000 0.444 114 S N 1.333 117.005 115.700 -0.047 0.000 2.399 114 S HA -0.104 4.367 4.470 0.001 0.000 0.231 114 S C 2.153 176.699 174.600 -0.090 0.000 1.022 114 S CA 1.099 59.267 58.200 -0.054 0.000 0.983 114 S CB -0.849 62.314 63.200 -0.063 0.000 0.803 114 S HN 0.300 nan 8.310 nan 0.000 0.480 115 V N 1.460 121.303 119.914 -0.120 0.000 2.295 115 V HA -0.076 4.045 4.120 0.001 0.000 0.246 115 V C 2.163 178.136 176.094 -0.202 0.000 1.049 115 V CA 2.028 64.238 62.300 -0.150 0.000 1.024 115 V CB -1.244 30.480 31.823 -0.165 0.000 0.648 115 V HN 0.646 nan 8.190 nan 0.000 0.447 116 F N 1.832 121.499 119.950 -0.471 0.000 2.091 116 F HA -0.233 4.294 4.527 0.001 0.000 0.299 116 F C 2.314 178.024 175.800 -0.151 0.000 1.103 116 F CA 2.236 59.958 58.000 -0.463 0.000 1.228 116 F CB -0.465 38.256 39.000 -0.464 0.000 0.984 116 F HN 0.146 nan 8.300 nan 0.000 0.477 117 N N 0.942 119.455 118.700 -0.312 0.000 2.135 117 N HA -0.154 4.587 4.740 0.001 0.000 0.186 117 N C 2.222 177.565 175.510 -0.279 0.000 1.027 117 N CA 1.348 54.172 53.050 -0.377 0.000 0.849 117 N CB -0.600 37.822 38.487 -0.110 0.000 1.002 117 N HN 0.381 nan 8.380 nan 0.000 0.425 118 L N 1.368 122.478 121.223 -0.189 0.000 2.012 118 L HA -0.181 4.160 4.340 0.001 0.000 0.210 118 L C 1.907 178.691 176.870 -0.143 0.000 1.073 118 L CA 1.405 56.150 54.840 -0.159 0.000 0.748 118 L CB -0.725 41.247 42.059 -0.145 0.000 0.891 118 L HN 0.196 nan 8.230 nan 0.000 0.431 119 T N -1.016 113.468 114.554 -0.116 0.000 2.788 119 T HA -0.233 4.118 4.350 0.001 0.000 0.268 119 T C 1.969 176.613 174.700 -0.094 0.000 1.044 119 T CA 1.047 63.123 62.100 -0.041 0.000 1.139 119 T CB -0.256 68.697 68.868 0.142 0.000 0.867 119 T HN 0.279 nan 8.240 nan 0.000 0.454 120 R N 0.749 121.111 120.500 -0.230 0.000 2.115 120 R HA -0.082 4.259 4.340 0.001 0.000 0.230 120 R C 2.177 178.381 176.300 -0.160 0.000 1.111 120 R CA 0.964 56.913 56.100 -0.251 0.000 0.976 120 R CB -0.059 29.941 30.300 -0.499 0.000 0.870 120 R HN 0.325 nan 8.270 nan 0.000 0.445 121 E N 0.436 120.540 120.200 -0.159 0.000 2.110 121 E HA -0.157 4.193 4.350 0.001 0.000 0.193 121 E C 1.835 178.384 176.600 -0.085 0.000 0.988 121 E CA 1.081 57.410 56.400 -0.119 0.000 0.804 121 E CB 0.029 29.650 29.700 -0.131 0.000 0.745 121 E HN 0.389 nan 8.360 nan 0.000 0.458 122 L N -0.409 120.765 121.223 -0.080 0.000 2.638 122 L HA 0.097 4.437 4.340 0.001 0.000 0.232 122 L C 2.082 178.927 176.870 -0.042 0.000 1.099 122 L CA 0.184 54.985 54.840 -0.065 0.000 0.883 122 L CB 0.165 42.178 42.059 -0.076 0.000 1.136 122 L HN -0.035 nan 8.230 nan 0.000 0.492 123 T N -1.546 112.992 114.554 -0.027 0.000 2.701 123 T HA -0.199 4.151 4.350 0.001 0.000 0.263 123 T C 1.833 176.538 174.700 0.010 0.000 1.040 123 T CA 1.283 63.376 62.100 -0.013 0.000 1.147 123 T CB -0.256 68.608 68.868 -0.006 0.000 0.865 123 T HN 0.362 nan 8.240 nan 0.000 0.426 124 H N 1.500 120.539 119.070 -0.053 0.000 2.319 124 H HA -0.064 4.493 4.556 0.001 0.000 0.299 124 H C -0.639 174.664 175.328 -0.041 0.000 1.092 124 H CA 1.615 57.637 56.048 -0.043 0.000 1.302 124 H CB -0.842 28.896 29.762 -0.040 0.000 1.373 124 H HN 0.221 nan 8.280 nan 0.000 0.497 125 P HA -0.226 nan 4.420 nan 0.000 0.215 125 P C 1.939 179.168 177.300 -0.117 0.000 1.163 125 P CA 1.759 64.806 63.100 -0.088 0.000 0.894 125 P CB -0.234 31.436 31.700 -0.049 0.000 0.791 126 M N -2.329 117.216 119.600 -0.091 0.000 2.082 126 M HA -0.217 4.264 4.480 0.001 0.000 0.258 126 M C 2.258 178.492 176.300 -0.109 0.000 1.069 126 M CA 2.113 57.363 55.300 -0.085 0.000 1.102 126 M CB -0.821 31.741 32.600 -0.063 0.000 1.336 126 M HN -0.055 nan 8.290 nan 0.000 0.404 127 M N -0.908 118.605 119.600 -0.145 0.000 2.117 127 M HA -0.189 4.292 4.480 0.001 0.000 0.262 127 M C 2.215 178.393 176.300 -0.202 0.000 1.065 127 M CA 1.652 56.855 55.300 -0.162 0.000 1.114 127 M CB -0.451 32.049 32.600 -0.167 0.000 1.361 127 M HN 0.173 nan 8.290 nan 0.000 0.408 128 R N -0.038 120.280 120.500 -0.303 0.000 2.081 128 R HA -0.092 4.249 4.340 0.001 0.000 0.235 128 R C 2.091 178.314 176.300 -0.129 0.000 1.131 128 R CA 1.272 57.230 56.100 -0.236 0.000 0.960 128 R CB -0.321 29.826 30.300 -0.255 0.000 0.856 128 R HN 0.398 nan 8.270 nan 0.000 0.436 129 R N 0.349 120.782 120.500 -0.111 0.000 2.328 129 R HA 0.039 4.379 4.340 0.001 0.000 0.207 129 R C 0.419 176.682 176.300 -0.061 0.000 1.056 129 R CA 0.159 56.215 56.100 -0.073 0.000 1.016 129 R CB -0.090 30.172 30.300 -0.062 0.000 0.872 129 R HN 0.172 nan 8.270 nan 0.000 0.471 130 R N 0.400 120.857 120.500 -0.071 0.000 3.627 130 R HA -0.213 4.127 4.340 0.001 0.000 0.281 130 R C -0.922 175.353 176.300 -0.042 0.000 1.140 130 R CA 0.902 56.970 56.100 -0.054 0.000 0.761 130 R CB -1.646 28.629 30.300 -0.042 0.000 1.181 130 R HN 0.308 nan 8.270 nan 0.000 0.472 131 N N -1.005 117.667 118.700 -0.047 0.000 2.554 131 N HA 0.516 5.257 4.740 0.001 0.000 0.271 131 N C -1.093 174.392 175.510 -0.042 0.000 1.081 131 N CA 0.252 53.279 53.050 -0.038 0.000 0.994 131 N CB 2.046 40.515 38.487 -0.031 0.000 1.641 131 N HN 0.235 nan 8.380 nan 0.000 0.511 132 G N 1.687 110.464 108.800 -0.040 0.000 2.632 132 G HA2 0.554 4.515 3.960 0.001 0.000 0.292 132 G HA3 0.554 4.515 3.960 0.001 0.000 0.292 132 G C -1.879 172.997 174.900 -0.040 0.000 1.465 132 G CA -0.728 44.348 45.100 -0.040 0.000 0.824 132 G HN 0.368 nan 8.290 nan 0.000 0.509 133 R N 0.465 120.944 120.500 -0.036 0.000 2.483 133 R HA 0.461 4.802 4.340 0.001 0.000 0.303 133 R C -1.035 175.246 176.300 -0.032 0.000 0.987 133 R CA -0.698 55.380 56.100 -0.038 0.000 0.881 133 R CB 1.641 31.921 30.300 -0.034 0.000 1.177 133 R HN 0.493 nan 8.270 nan 0.000 0.451 134 I N 4.612 125.160 120.570 -0.036 0.000 2.330 134 I HA 0.438 4.609 4.170 0.001 0.000 0.289 134 I C 0.076 176.182 176.117 -0.019 0.000 1.001 134 I CA -0.359 60.929 61.300 -0.021 0.000 1.193 134 I CB 1.271 39.260 38.000 -0.017 0.000 1.345 134 I HN 0.366 nan 8.210 nan 0.000 0.461 135 I N 6.520 127.085 120.570 -0.008 0.000 2.411 135 I HA 0.321 4.491 4.170 0.001 0.000 0.284 135 I C -0.715 175.403 176.117 0.002 0.000 1.012 135 I CA -0.553 60.741 61.300 -0.010 0.000 1.119 135 I CB 1.105 39.098 38.000 -0.011 0.000 1.261 135 I HN 0.499 nan 8.210 nan 0.000 0.448 136 N N 7.241 125.943 118.700 0.004 0.000 2.419 136 N HA 0.400 5.140 4.740 0.001 0.000 0.277 136 N C -0.575 174.927 175.510 -0.013 0.000 1.006 136 N CA -0.552 52.504 53.050 0.010 0.000 0.923 136 N CB 2.303 40.817 38.487 0.045 0.000 1.140 136 N HN 0.362 nan 8.380 nan 0.000 0.488 137 I N 1.662 122.223 120.570 -0.014 0.000 2.308 137 I HA 0.089 4.260 4.170 0.001 0.000 0.293 137 I C 1.488 177.579 176.117 -0.044 0.000 1.078 137 I CA 0.109 61.394 61.300 -0.024 0.000 1.292 137 I CB -0.180 37.817 38.000 -0.006 0.000 1.423 137 I HN 0.419 nan 8.210 nan 0.000 0.493 138 T N 4.165 118.679 114.554 -0.066 0.000 3.210 138 T HA 0.477 4.828 4.350 0.001 0.000 0.290 138 T C 0.095 174.743 174.700 -0.087 0.000 1.229 138 T CA -0.193 61.847 62.100 -0.100 0.000 0.920 138 T CB 1.191 70.000 68.868 -0.098 0.000 2.279 138 T HN 0.584 nan 8.240 nan 0.000 0.552 139 S N -1.206 114.444 115.700 -0.085 0.000 2.537 139 S HA 0.359 4.830 4.470 0.001 0.000 0.271 139 S C 0.728 175.327 174.600 -0.001 0.000 1.148 139 S CA -0.383 57.795 58.200 -0.037 0.000 0.868 139 S CB 0.961 64.195 63.200 0.055 0.000 1.115 139 S HN 0.713 nan 8.310 nan 0.000 0.461 140 I N 3.660 124.236 120.570 0.010 0.000 2.236 140 I HA -0.131 4.040 4.170 0.001 0.000 0.249 140 I C 1.586 177.761 176.117 0.096 0.000 1.102 140 I CA 1.832 63.191 61.300 0.099 0.000 1.365 140 I CB -0.046 37.988 38.000 0.056 0.000 1.051 140 I HN 0.577 nan 8.210 nan 0.000 0.420 141 V N 1.113 121.074 119.914 0.079 0.000 2.913 141 V HA -0.143 3.978 4.120 0.001 0.000 0.260 141 V C 2.337 178.481 176.094 0.084 0.000 1.098 141 V CA 1.686 64.061 62.300 0.126 0.000 1.121 141 V CB -0.665 31.284 31.823 0.209 0.000 0.714 141 V HN 0.675 nan 8.190 nan 0.000 0.487 142 G N -1.010 107.807 108.800 0.028 0.000 2.484 142 G HA2 -0.112 3.849 3.960 0.001 0.000 0.218 142 G HA3 -0.112 3.849 3.960 0.001 0.000 0.218 142 G C 1.458 176.380 174.900 0.036 0.000 1.130 142 G CA 1.168 46.263 45.100 -0.008 0.000 0.784 142 G HN 0.432 nan 8.290 nan 0.000 0.543 143 V N 0.639 120.598 119.914 0.076 0.000 2.922 143 V HA -0.009 4.112 4.120 0.001 0.000 0.242 143 V C 3.004 179.131 176.094 0.055 0.000 1.094 143 V CA 2.022 64.372 62.300 0.083 0.000 1.106 143 V CB 0.323 32.244 31.823 0.163 0.000 0.799 143 V HN 0.556 nan 8.190 nan 0.000 0.474 144 T N -2.206 112.386 114.554 0.064 0.000 3.035 144 T HA 0.377 4.728 4.350 0.001 0.000 0.259 144 T C 1.153 175.890 174.700 0.062 0.000 1.078 144 T CA 0.755 62.889 62.100 0.057 0.000 1.132 144 T CB 0.223 69.133 68.868 0.071 0.000 0.900 144 T HN 1.124 nan 8.240 nan 0.000 0.480 145 G N 0.965 109.810 108.800 0.074 0.000 2.755 145 G HA2 0.059 4.020 3.960 0.001 0.000 0.686 145 G HA3 0.059 4.020 3.960 0.001 0.000 0.686 145 G C -0.876 174.088 174.900 0.108 0.000 1.427 145 G CA -0.381 44.767 45.100 0.081 0.000 0.873 145 G HN 0.847 nan 8.290 nan 0.000 0.580 146 N N 0.370 119.140 118.700 0.118 0.000 2.554 146 N HA 0.570 5.310 4.740 0.001 0.000 0.271 146 N C -2.669 172.910 175.510 0.115 0.000 1.081 146 N CA -0.800 52.329 53.050 0.132 0.000 0.994 146 N CB 2.417 41.020 38.487 0.192 0.000 1.641 146 N HN 0.501 nan 8.380 nan 0.000 0.511 147 P HA 0.220 nan 4.420 nan 0.000 0.269 147 P C 0.691 178.048 177.300 0.095 0.000 1.209 147 P CA 0.677 63.827 63.100 0.083 0.000 0.776 147 P CB 0.563 32.299 31.700 0.060 0.000 0.876 148 G N 1.890 110.756 108.800 0.109 0.000 2.179 148 G HA2 -0.262 3.698 3.960 0.001 0.000 0.260 148 G HA3 -0.262 3.698 3.960 0.001 0.000 0.260 148 G C 0.353 175.331 174.900 0.129 0.000 0.977 148 G CA 0.046 45.212 45.100 0.109 0.000 0.641 148 G HN 0.627 nan 8.290 nan 0.000 0.533 149 Q N -0.891 119.004 119.800 0.158 0.000 2.139 149 Q HA 0.600 4.941 4.340 0.001 0.000 0.301 149 Q C 1.868 178.008 176.000 0.233 0.000 0.874 149 Q CA 0.314 56.234 55.803 0.195 0.000 1.116 149 Q CB 0.884 29.749 28.738 0.211 0.000 1.278 149 Q HN 0.568 nan 8.270 nan 0.000 0.426 150 A N 1.824 124.798 122.820 0.256 0.000 1.917 150 A HA -0.288 4.032 4.320 0.001 0.000 0.219 150 A C 1.910 179.712 177.584 0.364 0.000 1.182 150 A CA 2.345 54.560 52.037 0.297 0.000 0.633 150 A CB -0.409 18.810 19.000 0.365 0.000 0.819 150 A HN 0.588 nan 8.150 nan 0.000 0.448 151 N N -1.217 117.698 118.700 0.358 0.000 2.080 151 N HA -0.222 4.519 4.740 0.001 0.000 0.189 151 N C 1.691 177.160 175.510 -0.069 0.000 1.036 151 N CA 2.021 55.092 53.050 0.035 0.000 0.846 151 N CB -1.050 37.482 38.487 0.075 0.000 1.015 151 N HN 0.528 nan 8.380 nan 0.000 0.423 152 Y N 1.005 121.278 120.300 -0.045 0.000 2.145 152 Y HA -0.153 4.397 4.550 0.001 0.000 0.286 152 Y C 2.403 178.280 175.900 -0.038 0.000 1.145 152 Y CA 1.292 59.362 58.100 -0.051 0.000 1.148 152 Y CB -0.581 37.876 38.460 -0.005 0.000 0.981 152 Y HN 0.194 nan 8.280 nan 0.000 0.507 153 C N -0.046 119.304 119.300 0.083 0.000 2.429 153 C HA -0.129 4.332 4.460 0.001 0.000 0.277 153 C C 3.045 178.007 174.990 -0.046 0.000 1.262 153 C CA 1.049 60.075 59.018 0.012 0.000 1.733 153 C CB -1.766 26.033 27.740 0.099 0.000 2.010 153 C HN 0.726 nan 8.230 nan 0.000 0.483 154 A N 1.488 124.302 122.820 -0.010 0.000 1.883 154 A HA -0.225 4.095 4.320 0.001 0.000 0.217 154 A C 2.342 179.844 177.584 -0.136 0.000 1.186 154 A CA 2.799 54.823 52.037 -0.021 0.000 0.624 154 A CB -1.082 17.958 19.000 0.066 0.000 0.822 154 A HN 0.720 nan 8.150 nan 0.000 0.444 155 S N -0.643 114.907 115.700 -0.250 0.000 2.368 155 S HA -0.176 4.295 4.470 0.001 0.000 0.225 155 S C 1.901 176.348 174.600 -0.254 0.000 1.030 155 S CA 1.538 59.571 58.200 -0.277 0.000 0.999 155 S CB -0.244 62.763 63.200 -0.321 0.000 0.844 155 S HN 0.419 nan 8.310 nan 0.000 0.459 156 K N 1.839 122.043 120.400 -0.327 0.000 2.116 156 K HA 0.322 4.643 4.320 0.001 0.000 0.203 156 K C 2.537 179.052 176.600 -0.141 0.000 1.052 156 K CA 1.203 57.315 56.287 -0.292 0.000 0.952 156 K CB -1.270 30.966 32.500 -0.440 0.000 0.729 156 K HN 0.491 nan 8.250 nan 0.000 0.446 157 A N 1.041 123.801 122.820 -0.099 0.000 1.902 157 A HA -0.070 4.251 4.320 0.001 0.000 0.217 157 A C 2.460 180.033 177.584 -0.018 0.000 1.181 157 A CA 2.087 54.102 52.037 -0.035 0.000 0.623 157 A CB -1.162 17.832 19.000 -0.010 0.000 0.818 157 A HN 0.353 nan 8.150 nan 0.000 0.443 158 G N -0.156 108.624 108.800 -0.033 0.000 2.440 158 G HA2 -0.185 3.776 3.960 0.001 0.000 0.218 158 G HA3 -0.185 3.776 3.960 0.001 0.000 0.218 158 G C 1.478 176.400 174.900 0.036 0.000 1.154 158 G CA 1.245 46.341 45.100 -0.006 0.000 0.767 158 G HN 0.482 nan 8.290 nan 0.000 0.552 159 L N 0.888 122.108 121.223 -0.005 0.000 2.042 159 L HA -0.028 4.312 4.340 0.001 0.000 0.210 159 L C 2.706 179.652 176.870 0.128 0.000 1.076 159 L CA 1.446 56.321 54.840 0.059 0.000 0.749 159 L CB -0.456 41.587 42.059 -0.027 0.000 0.893 159 L HN 0.306 nan 8.230 nan 0.000 0.432 160 I N -0.724 119.874 120.570 0.046 0.000 2.179 160 I HA -0.239 3.931 4.170 0.001 0.000 0.242 160 I C 2.490 178.633 176.117 0.043 0.000 1.088 160 I CA 1.409 62.728 61.300 0.031 0.000 1.357 160 I CB -1.188 36.815 38.000 0.005 0.000 1.051 160 I HN 0.419 nan 8.210 nan 0.000 0.409 161 G N 0.616 109.451 108.800 0.058 0.000 2.418 161 G HA2 -0.312 3.649 3.960 0.001 0.000 0.217 161 G HA3 -0.312 3.649 3.960 0.001 0.000 0.217 161 G C 1.609 176.558 174.900 0.081 0.000 1.158 161 G CA 0.553 45.686 45.100 0.055 0.000 0.771 161 G HN 0.350 nan 8.290 nan 0.000 0.545 162 F N 2.497 122.440 119.950 -0.012 0.000 2.091 162 F HA -0.147 4.381 4.527 0.001 0.000 0.299 162 F C 2.822 178.624 175.800 0.003 0.000 1.103 162 F CA 1.998 60.001 58.000 0.004 0.000 1.228 162 F CB -0.456 38.552 39.000 0.013 0.000 0.984 162 F HN 0.157 nan 8.300 nan 0.000 0.477 163 S N 0.490 116.097 115.700 -0.154 0.000 2.368 163 S HA -0.198 4.273 4.470 0.001 0.000 0.225 163 S C 1.876 176.343 174.600 -0.222 0.000 1.030 163 S CA 1.568 59.615 58.200 -0.254 0.000 0.999 163 S CB -0.350 62.816 63.200 -0.057 0.000 0.844 163 S HN 0.428 nan 8.310 nan 0.000 0.459 164 K N 1.062 121.385 120.400 -0.128 0.000 2.057 164 K HA -0.038 4.283 4.320 0.001 0.000 0.207 164 K C 2.563 179.091 176.600 -0.119 0.000 1.049 164 K CA 1.322 57.549 56.287 -0.100 0.000 0.931 164 K CB -0.375 32.093 32.500 -0.053 0.000 0.714 164 K HN 0.244 nan 8.250 nan 0.000 0.440 165 S N 1.275 116.897 115.700 -0.129 0.000 2.348 165 S HA -0.152 4.319 4.470 0.001 0.000 0.221 165 S C 1.974 176.472 174.600 -0.170 0.000 1.033 165 S CA 1.071 59.200 58.200 -0.118 0.000 1.010 165 S CB -0.269 62.885 63.200 -0.077 0.000 0.891 165 S HN 0.221 nan 8.310 nan 0.000 0.442 166 L N 2.018 123.054 121.223 -0.312 0.000 2.042 166 L HA 0.044 4.384 4.340 0.001 0.000 0.210 166 L C 2.570 179.317 176.870 -0.206 0.000 1.076 166 L CA 2.178 56.826 54.840 -0.319 0.000 0.749 166 L CB -1.393 40.312 42.059 -0.590 0.000 0.893 166 L HN 0.368 nan 8.230 nan 0.000 0.432 167 A N -1.189 121.512 122.820 -0.197 0.000 1.892 167 A HA -0.329 3.992 4.320 0.001 0.000 0.218 167 A C 2.224 179.742 177.584 -0.109 0.000 1.188 167 A CA 2.181 54.135 52.037 -0.138 0.000 0.631 167 A CB -0.692 18.232 19.000 -0.126 0.000 0.822 167 A HN 0.668 nan 8.150 nan 0.000 0.447 168 Q N -0.920 118.819 119.800 -0.101 0.000 2.124 168 Q HA -0.190 4.150 4.340 0.001 0.000 0.202 168 Q C 2.018 177.982 176.000 -0.061 0.000 0.977 168 Q CA 1.626 57.384 55.803 -0.075 0.000 0.850 168 Q CB -0.138 28.561 28.738 -0.064 0.000 0.901 168 Q HN 0.789 nan 8.270 nan 0.000 0.429 169 E N 0.279 120.439 120.200 -0.067 0.000 2.107 169 E HA -0.105 4.246 4.350 0.001 0.000 0.191 169 E C 1.797 178.374 176.600 -0.040 0.000 0.982 169 E CA 1.020 57.393 56.400 -0.046 0.000 0.809 169 E CB 0.102 29.777 29.700 -0.042 0.000 0.756 169 E HN 0.497 nan 8.360 nan 0.000 0.459 170 I N -3.306 117.231 120.570 -0.055 0.000 4.018 170 I HA 0.371 4.542 4.170 0.001 0.000 0.337 170 I C 1.935 178.023 176.117 -0.048 0.000 1.327 170 I CA -0.036 61.236 61.300 -0.046 0.000 1.100 170 I CB 0.424 38.393 38.000 -0.051 0.000 1.025 170 I HN -0.150 nan 8.210 nan 0.000 0.396 171 A N 2.412 125.199 122.820 -0.054 0.000 1.908 171 A HA -0.234 4.087 4.320 0.001 0.000 0.218 171 A C 2.524 180.090 177.584 -0.031 0.000 1.181 171 A CA 2.440 54.446 52.037 -0.052 0.000 0.627 171 A CB -1.000 17.961 19.000 -0.066 0.000 0.818 171 A HN 0.696 nan 8.150 nan 0.000 0.445 172 S N -1.014 114.672 115.700 -0.023 0.000 2.500 172 S HA -0.064 4.407 4.470 0.001 0.000 0.239 172 S C 1.513 176.105 174.600 -0.014 0.000 0.989 172 S CA 0.860 59.053 58.200 -0.011 0.000 0.951 172 S CB -0.248 62.947 63.200 -0.008 0.000 0.759 172 S HN 0.517 nan 8.310 nan 0.000 0.523 173 R N 1.340 121.826 120.500 -0.024 0.000 2.427 173 R HA 0.234 4.575 4.340 0.001 0.000 0.262 173 R C -0.213 176.066 176.300 -0.035 0.000 0.943 173 R CA 0.045 56.126 56.100 -0.032 0.000 1.081 173 R CB -0.415 29.859 30.300 -0.043 0.000 1.166 173 R HN 0.479 nan 8.270 nan 0.000 0.534 174 N N 0.230 118.915 118.700 -0.026 0.000 2.747 174 N HA -0.137 4.603 4.740 0.001 0.000 0.249 174 N C -0.761 174.729 175.510 -0.033 0.000 1.107 174 N CA 0.769 53.806 53.050 -0.021 0.000 0.707 174 N CB -1.564 36.914 38.487 -0.014 0.000 1.054 174 N HN -0.026 nan 8.380 nan 0.000 0.555 175 V N 0.904 120.793 119.914 -0.043 0.000 2.384 175 V HA 0.447 4.568 4.120 0.001 0.000 0.287 175 V C 0.885 176.944 176.094 -0.059 0.000 1.020 175 V CA -0.541 61.728 62.300 -0.050 0.000 0.850 175 V CB 1.812 33.603 31.823 -0.055 0.000 0.987 175 V HN 0.354 nan 8.190 nan 0.000 0.436 176 T N 2.019 116.536 114.554 -0.060 0.000 2.902 176 T HA 0.745 5.096 4.350 0.001 0.000 0.283 176 T C -0.578 174.077 174.700 -0.076 0.000 1.009 176 T CA -0.744 61.313 62.100 -0.072 0.000 1.051 176 T CB 1.881 70.705 68.868 -0.074 0.000 0.999 176 T HN 0.760 nan 8.240 nan 0.000 0.474 177 V N 2.947 122.808 119.914 -0.089 0.000 2.577 177 V HA 0.702 4.823 4.120 0.001 0.000 0.303 177 V C -1.681 174.364 176.094 -0.082 0.000 1.042 177 V CA -0.645 61.601 62.300 -0.089 0.000 0.872 177 V CB 1.460 33.212 31.823 -0.119 0.000 0.998 177 V HN 1.056 nan 8.190 nan 0.000 0.423 178 N N 4.103 122.767 118.700 -0.060 0.000 2.416 178 N HA 0.616 5.357 4.740 0.001 0.000 0.276 178 N C -1.549 173.937 175.510 -0.039 0.000 1.261 178 N CA -0.276 52.743 53.050 -0.052 0.000 0.790 178 N CB 2.201 40.658 38.487 -0.049 0.000 1.554 178 N HN 0.717 nan 8.380 nan 0.000 0.481 179 C N 0.892 120.163 119.300 -0.048 0.000 2.493 179 C HA 0.662 5.123 4.460 0.001 0.000 0.326 179 C C 0.163 175.104 174.990 -0.081 0.000 1.200 179 C CA -0.585 58.399 59.018 -0.057 0.000 1.739 179 C CB 0.632 28.332 27.740 -0.066 0.000 2.300 179 C HN 0.557 nan 8.230 nan 0.000 0.500 180 I N 2.202 122.725 120.570 -0.077 0.000 2.406 180 I HA 0.514 4.685 4.170 0.001 0.000 0.290 180 I C 0.251 176.295 176.117 -0.122 0.000 0.999 180 I CA -0.132 61.112 61.300 -0.094 0.000 1.124 180 I CB 1.408 39.382 38.000 -0.044 0.000 1.289 180 I HN 0.760 nan 8.210 nan 0.000 0.441 181 A N 8.317 131.018 122.820 -0.197 0.000 2.444 181 A HA 0.658 4.978 4.320 0.001 0.000 0.332 181 A C -2.583 174.963 177.584 -0.064 0.000 1.430 181 A CA -1.557 50.384 52.037 -0.161 0.000 0.975 181 A CB -0.307 18.508 19.000 -0.308 0.000 1.147 181 A HN 0.313 nan 8.150 nan 0.000 0.524 182 P HA 0.255 nan 4.420 nan 0.000 0.271 182 P C 0.919 178.169 177.300 -0.083 0.000 1.218 182 P CA 0.247 63.318 63.100 -0.049 0.000 0.780 182 P CB 1.202 32.866 31.700 -0.060 0.000 0.901 183 G N 1.277 110.045 108.800 -0.054 0.000 2.928 183 G HA2 0.264 4.225 3.960 0.001 0.000 0.163 183 G HA3 0.264 4.225 3.960 0.001 0.000 0.163 183 G C -0.863 173.882 174.900 -0.258 0.000 1.573 183 G CA -0.414 44.633 45.100 -0.088 0.000 1.084 183 G HN 0.344 nan 8.290 nan 0.000 0.569 184 F N 0.795 120.770 119.950 0.042 0.000 2.411 184 F HA 0.426 4.954 4.527 0.001 0.000 0.355 184 F C 0.165 175.979 175.800 0.025 0.000 1.117 184 F CA -0.368 57.651 58.000 0.031 0.000 1.139 184 F CB 1.362 40.376 39.000 0.023 0.000 1.120 184 F HN -0.120 nan 8.300 nan 0.000 0.493 185 I N 3.161 123.798 120.570 0.112 0.000 2.406 185 I HA 0.134 4.305 4.170 0.001 0.000 0.290 185 I C 0.214 176.377 176.117 0.078 0.000 0.999 185 I CA -0.935 60.406 61.300 0.068 0.000 1.124 185 I CB 1.389 39.401 38.000 0.020 0.000 1.289 185 I HN 0.617 nan 8.210 nan 0.000 0.441 186 E N 5.778 126.017 120.200 0.066 0.000 2.585 186 E HA 0.095 4.446 4.350 0.001 0.000 0.252 186 E C -0.571 176.054 176.600 0.040 0.000 0.981 186 E CA 0.191 56.623 56.400 0.052 0.000 0.943 186 E CB 0.693 30.417 29.700 0.040 0.000 0.923 186 E HN 0.720 nan 8.360 nan 0.000 0.486 195 E N 0.866 121.057 120.200 -0.015 0.000 2.265 195 E HA -0.148 4.203 4.350 0.001 0.000 0.196 195 E C 0.891 177.479 176.600 -0.021 0.000 0.996 195 E CA 1.361 57.752 56.400 -0.016 0.000 0.832 195 E CB -0.025 29.668 29.700 -0.012 0.000 0.756 195 E HN 0.558 nan 8.360 nan 0.000 0.491 196 K N 0.398 120.785 120.400 -0.022 0.000 2.025 196 K HA -0.114 4.207 4.320 0.001 0.000 0.207 196 K C 2.451 179.029 176.600 -0.037 0.000 1.049 196 K CA 1.624 57.896 56.287 -0.025 0.000 0.933 196 K CB -0.067 32.420 32.500 -0.021 0.000 0.714 196 K HN 0.219 nan 8.250 nan 0.000 0.438 197 Q N 1.187 120.962 119.800 -0.041 0.000 1.990 197 Q HA -0.108 4.232 4.340 0.001 0.000 0.200 197 Q C 2.075 178.028 176.000 -0.079 0.000 0.980 197 Q CA 1.202 56.968 55.803 -0.062 0.000 0.832 197 Q CB -0.247 28.456 28.738 -0.058 0.000 0.897 197 Q HN 0.261 nan 8.270 nan 0.000 0.427 198 K N 0.925 121.289 120.400 -0.061 0.000 2.057 198 K HA -0.186 4.134 4.320 0.001 0.000 0.207 198 K C 1.783 178.352 176.600 -0.052 0.000 1.049 198 K CA 1.540 57.792 56.287 -0.057 0.000 0.931 198 K CB -0.150 32.331 32.500 -0.032 0.000 0.714 198 K HN 0.194 nan 8.250 nan 0.000 0.440 199 D N 0.058 120.434 120.400 -0.040 0.000 2.104 199 D HA -0.167 4.474 4.640 0.001 0.000 0.194 199 D C 1.720 177.995 176.300 -0.042 0.000 0.994 199 D CA 1.551 55.531 54.000 -0.033 0.000 0.830 199 D CB 0.086 40.871 40.800 -0.026 0.000 0.959 199 D HN 0.250 nan 8.370 nan 0.000 0.452 200 A N -0.173 122.614 122.820 -0.055 0.000 1.897 200 A HA -0.072 4.249 4.320 0.001 0.000 0.215 200 A C 2.259 179.791 177.584 -0.086 0.000 1.181 200 A CA 0.840 52.840 52.037 -0.062 0.000 0.620 200 A CB -0.631 18.331 19.000 -0.063 0.000 0.821 200 A HN 0.311 nan 8.150 nan 0.000 0.443 201 I N -1.529 118.964 120.570 -0.129 0.000 2.202 201 I HA -0.257 3.914 4.170 0.001 0.000 0.242 201 I C 2.607 178.666 176.117 -0.096 0.000 1.091 201 I CA 1.655 62.843 61.300 -0.186 0.000 1.368 201 I CB -0.266 37.536 38.000 -0.331 0.000 1.058 201 I HN 0.277 nan 8.210 nan 0.000 0.410 202 M N 0.972 120.535 119.600 -0.061 0.000 2.202 202 M HA -0.105 4.376 4.480 0.001 0.000 0.262 202 M C 2.066 178.357 176.300 -0.015 0.000 1.063 202 M CA 1.659 56.945 55.300 -0.023 0.000 1.097 202 M CB -0.820 31.770 32.600 -0.016 0.000 1.382 202 M HN 0.246 nan 8.290 nan 0.000 0.413 203 G N -0.672 108.113 108.800 -0.024 0.000 2.470 203 G HA2 -0.203 3.758 3.960 0.001 0.000 0.220 203 G HA3 -0.203 3.758 3.960 0.001 0.000 0.220 203 G C 1.380 176.274 174.900 -0.010 0.000 1.121 203 G CA 0.831 45.921 45.100 -0.016 0.000 0.766 203 G HN 0.440 nan 8.290 nan 0.000 0.553 204 N N 0.020 118.712 118.700 -0.013 0.000 2.353 204 N HA 0.138 4.878 4.740 0.001 0.000 0.185 204 N C 0.234 175.757 175.510 0.022 0.000 1.098 204 N CA 0.074 53.125 53.050 0.001 0.000 0.872 204 N CB 0.591 39.075 38.487 -0.005 0.000 0.970 204 N HN 0.272 nan 8.380 nan 0.000 0.467 205 I N 1.688 122.271 120.570 0.023 0.000 2.306 205 I HA 0.209 4.380 4.170 0.001 0.000 0.288 205 I C -1.554 174.578 176.117 0.025 0.000 1.036 205 I CA -1.954 59.369 61.300 0.039 0.000 1.221 205 I CB 1.947 39.979 38.000 0.054 0.000 1.385 205 I HN -0.299 nan 8.210 nan 0.000 0.472 206 P HA -0.157 nan 4.420 nan 0.000 0.217 206 P C 1.681 178.990 177.300 0.016 0.000 1.148 206 P CA 1.465 64.574 63.100 0.016 0.000 0.828 206 P CB 0.216 31.924 31.700 0.014 0.000 0.783 207 M N -1.948 117.665 119.600 0.021 0.000 2.492 207 M HA -0.028 4.453 4.480 0.001 0.000 0.262 207 M C 0.139 176.450 176.300 0.018 0.000 1.090 207 M CA 0.986 56.298 55.300 0.019 0.000 1.110 207 M CB -0.397 32.217 32.600 0.023 0.000 1.407 207 M HN -0.308 nan 8.290 nan 0.000 0.470 208 K N 1.391 121.803 120.400 0.020 0.000 3.096 208 K HA -0.206 4.114 4.320 0.001 0.000 0.266 208 K C -0.587 176.023 176.600 0.017 0.000 1.043 208 K CA 0.884 57.180 56.287 0.015 0.000 0.758 208 K CB -1.272 31.233 32.500 0.009 0.000 1.260 208 K HN 0.660 nan 8.250 nan 0.000 0.481 209 R N -1.866 118.650 120.500 0.026 0.000 2.710 209 R HA 0.534 4.874 4.340 0.001 0.000 0.270 209 R C -0.570 175.756 176.300 0.044 0.000 1.021 209 R CA -1.262 54.855 56.100 0.028 0.000 0.889 209 R CB 0.858 31.172 30.300 0.023 0.000 1.243 209 R HN -0.075 nan 8.270 nan 0.000 0.464 210 M N 1.273 120.902 119.600 0.048 0.000 2.228 210 M HA 0.290 4.771 4.480 0.001 0.000 0.326 210 M C 0.852 177.188 176.300 0.059 0.000 1.122 210 M CA -0.106 55.236 55.300 0.070 0.000 1.161 210 M CB 1.126 33.766 32.600 0.066 0.000 1.437 210 M HN 0.934 nan 8.290 nan 0.000 0.465 211 G N 0.964 109.805 108.800 0.068 0.000 2.634 211 G HA2 0.488 4.449 3.960 0.001 0.000 0.255 211 G HA3 0.488 4.449 3.960 0.001 0.000 0.255 211 G C -0.438 174.485 174.900 0.038 0.000 1.205 211 G CA -0.546 44.582 45.100 0.046 0.000 0.884 211 G HN 0.702 nan 8.290 nan 0.000 0.549 212 V N -1.457 118.473 119.914 0.027 0.000 2.960 212 V HA 0.811 4.931 4.120 0.001 0.000 0.315 212 V C 1.374 177.479 176.094 0.018 0.000 1.087 212 V CA -0.012 62.301 62.300 0.023 0.000 0.982 212 V CB 1.233 33.068 31.823 0.019 0.000 1.039 212 V HN 0.969 nan 8.190 nan 0.000 0.437 213 G N 0.865 109.675 108.800 0.018 0.000 2.505 213 G HA2 -0.242 3.719 3.960 0.001 0.000 0.220 213 G HA3 -0.242 3.719 3.960 0.001 0.000 0.220 213 G C 1.453 176.361 174.900 0.014 0.000 1.145 213 G CA 1.570 46.680 45.100 0.016 0.000 0.761 213 G HN 1.582 nan 8.290 nan 0.000 0.571 214 A N 0.949 123.777 122.820 0.014 0.000 1.978 214 A HA -0.097 4.224 4.320 0.001 0.000 0.220 214 A C 2.082 179.669 177.584 0.005 0.000 1.170 214 A CA 2.120 54.164 52.037 0.011 0.000 0.636 214 A CB -0.391 18.616 19.000 0.011 0.000 0.810 214 A HN 0.331 nan 8.150 nan 0.000 0.448 215 D N 0.071 120.474 120.400 0.005 0.000 2.123 215 D HA -0.142 4.499 4.640 0.001 0.000 0.196 215 D C 1.817 178.115 176.300 -0.002 0.000 0.992 215 D CA 1.191 55.191 54.000 -0.001 0.000 0.833 215 D CB -0.222 40.581 40.800 0.005 0.000 0.954 215 D HN 0.371 nan 8.370 nan 0.000 0.455 216 I N 1.153 121.725 120.570 0.003 0.000 2.333 216 I HA -0.085 4.086 4.170 0.001 0.000 0.246 216 I C 2.547 178.668 176.117 0.007 0.000 1.106 216 I CA 0.376 61.677 61.300 0.003 0.000 1.411 216 I CB -1.437 36.565 38.000 0.003 0.000 1.082 216 I HN -0.144 nan 8.210 nan 0.000 0.420 217 A N 1.038 123.865 122.820 0.011 0.000 1.940 217 A HA -0.142 4.179 4.320 0.001 0.000 0.219 217 A C 2.533 180.124 177.584 0.011 0.000 1.176 217 A CA 2.100 54.147 52.037 0.017 0.000 0.631 217 A CB -0.720 18.293 19.000 0.021 0.000 0.814 217 A HN 0.408 nan 8.150 nan 0.000 0.446 218 A N -0.388 122.431 122.820 -0.002 0.000 1.929 218 A HA 0.271 4.592 4.320 0.001 0.000 0.216 218 A C 2.471 180.046 177.584 -0.015 0.000 1.176 218 A CA 1.716 53.739 52.037 -0.023 0.000 0.628 218 A CB -0.900 18.073 19.000 -0.044 0.000 0.816 218 A HN 1.022 nan 8.150 nan 0.000 0.444 219 A N -0.424 122.398 122.820 0.003 0.000 1.933 219 A HA -0.004 4.317 4.320 0.001 0.000 0.218 219 A C 2.212 179.838 177.584 0.070 0.000 1.175 219 A CA 1.770 53.836 52.037 0.048 0.000 0.628 219 A CB -0.864 18.153 19.000 0.028 0.000 0.814 219 A HN 0.349 nan 8.150 nan 0.000 0.444 220 V N -0.393 119.541 119.914 0.033 0.000 2.295 220 V HA -0.239 3.881 4.120 0.001 0.000 0.246 220 V C 2.592 178.700 176.094 0.022 0.000 1.049 220 V CA 2.016 64.330 62.300 0.023 0.000 1.024 220 V CB -0.797 31.039 31.823 0.021 0.000 0.648 220 V HN 0.379 nan 8.190 nan 0.000 0.447 221 V N -0.565 119.365 119.914 0.026 0.000 2.282 221 V HA -0.336 3.785 4.120 0.001 0.000 0.249 221 V C 2.248 178.363 176.094 0.035 0.000 1.057 221 V CA 2.695 65.014 62.300 0.032 0.000 1.032 221 V CB -0.892 30.944 31.823 0.022 0.000 0.645 221 V HN 0.694 nan 8.190 nan 0.000 0.447 222 Y N 0.580 120.803 120.300 -0.128 0.000 2.128 222 Y HA -0.233 4.318 4.550 0.002 0.000 0.284 222 Y C 2.164 178.075 175.900 0.018 0.000 1.154 222 Y CA 1.778 59.789 58.100 -0.149 0.000 1.149 222 Y CB -0.376 37.938 38.460 -0.243 0.000 0.976 222 Y HN 0.167 nan 8.280 nan 0.000 0.505 223 L N -0.316 120.758 121.223 -0.249 0.000 2.156 223 L HA -0.093 4.247 4.340 0.001 0.000 0.208 223 L C 2.692 179.452 176.870 -0.183 0.000 1.095 223 L CA 0.919 55.571 54.840 -0.313 0.000 0.770 223 L CB -0.806 41.181 42.059 -0.119 0.000 0.914 223 L HN 0.335 nan 8.230 nan 0.000 0.439 224 A N -0.193 122.576 122.820 -0.086 0.000 2.066 224 A HA -0.060 4.261 4.320 0.001 0.000 0.218 224 A C 1.524 179.098 177.584 -0.017 0.000 1.157 224 A CA 0.783 52.798 52.037 -0.035 0.000 0.670 224 A CB -0.484 18.517 19.000 0.002 0.000 0.804 224 A HN 0.460 nan 8.150 nan 0.000 0.453 225 S N 0.050 115.751 115.700 0.003 0.000 2.579 225 S HA 0.080 4.551 4.470 0.001 0.000 0.275 225 S C 0.354 174.961 174.600 0.012 0.000 1.345 225 S CA 0.045 58.292 58.200 0.077 0.000 1.031 225 S CB 0.603 63.991 63.200 0.313 0.000 0.892 225 S HN 0.341 nan 8.310 nan 0.000 0.529 226 D N 1.608 122.015 120.400 0.010 0.000 2.182 226 D HA -0.092 4.548 4.640 0.001 0.000 0.201 226 D C 1.634 177.924 176.300 -0.017 0.000 0.986 226 D CA 1.426 55.418 54.000 -0.014 0.000 0.847 226 D CB -0.293 40.492 40.800 -0.024 0.000 0.942 226 D HN 0.770 nan 8.370 nan 0.000 0.467 227 E N 0.378 120.570 120.200 -0.014 0.000 2.265 227 E HA -0.038 4.313 4.350 0.001 0.000 0.196 227 E C 1.469 178.100 176.600 0.051 0.000 0.996 227 E CA 0.854 57.258 56.400 0.008 0.000 0.832 227 E CB -0.085 29.583 29.700 -0.053 0.000 0.756 227 E HN 0.190 nan 8.360 nan 0.000 0.491 228 A N 0.167 122.948 122.820 -0.065 0.000 2.411 228 A HA 0.446 4.767 4.320 0.001 0.000 0.251 228 A C 1.855 179.394 177.584 -0.075 0.000 1.317 228 A CA 0.545 52.461 52.037 -0.201 0.000 0.904 228 A CB -0.302 18.335 19.000 -0.605 0.000 0.993 228 A HN 0.218 nan 8.150 nan 0.000 0.504 229 A N -1.199 121.621 122.820 0.000 0.000 2.070 229 A HA -0.119 4.202 4.320 0.001 0.000 0.220 229 A C 1.621 179.273 177.584 0.113 0.000 1.159 229 A CA 1.332 53.391 52.037 0.035 0.000 0.656 229 A CB -0.493 18.532 19.000 0.040 0.000 0.800 229 A HN 0.632 nan 8.150 nan 0.000 0.453 230 Y N -0.379 119.907 120.300 -0.024 0.000 2.468 230 Y HA 0.312 4.863 4.550 0.001 0.000 0.268 230 Y C 0.112 176.010 175.900 -0.004 0.000 1.177 230 Y CA -0.712 57.383 58.100 -0.009 0.000 1.265 230 Y CB 0.355 38.819 38.460 0.007 0.000 1.103 230 Y HN 0.000 nan 8.280 nan 0.000 0.522 231 V N 0.916 120.816 119.914 -0.023 0.000 2.350 231 V HA 0.416 4.537 4.120 0.001 0.000 0.276 231 V C 0.112 176.144 176.094 -0.103 0.000 1.028 231 V CA -0.238 62.024 62.300 -0.064 0.000 0.860 231 V CB 1.074 32.882 31.823 -0.026 0.000 0.990 231 V HN 0.155 nan 8.190 nan 0.000 0.453 232 T N 2.934 117.410 114.554 -0.130 0.000 2.923 232 T HA 0.606 4.956 4.350 0.001 0.000 0.311 232 T C 0.525 175.164 174.700 -0.102 0.000 1.183 232 T CA 0.615 62.647 62.100 -0.114 0.000 1.020 232 T CB 1.456 70.250 68.868 -0.123 0.000 1.165 232 T HN 1.480 nan 8.240 nan 0.000 0.482 233 G N 2.675 111.422 108.800 -0.089 0.000 2.143 233 G HA2 -0.161 3.800 3.960 0.001 0.000 0.248 233 G HA3 -0.161 3.800 3.960 0.001 0.000 0.248 233 G C -0.093 174.773 174.900 -0.056 0.000 0.991 233 G CA 0.149 45.201 45.100 -0.079 0.000 0.689 233 G HN 0.704 nan 8.290 nan 0.000 0.522 234 Q N -0.212 119.559 119.800 -0.048 0.000 2.240 234 Q HA 0.754 5.095 4.340 0.001 0.000 0.260 234 Q C -0.197 175.780 176.000 -0.038 0.000 1.018 234 Q CA -0.239 55.548 55.803 -0.027 0.000 0.898 234 Q CB 1.519 30.254 28.738 -0.005 0.000 1.301 234 Q HN 0.189 nan 8.270 nan 0.000 0.469 235 T N 1.700 116.229 114.554 -0.042 0.000 2.847 235 T HA 0.363 4.713 4.350 0.001 0.000 0.291 235 T C -0.896 173.707 174.700 -0.162 0.000 0.998 235 T CA -0.508 61.513 62.100 -0.132 0.000 0.967 235 T CB 0.633 69.400 68.868 -0.168 0.000 0.954 235 T HN 0.265 nan 8.240 nan 0.000 0.441 236 L N 4.895 126.020 121.223 -0.163 0.000 2.259 236 L HA 0.462 4.803 4.340 0.001 0.000 0.288 236 L C -0.648 176.117 176.870 -0.175 0.000 1.051 236 L CA -0.448 54.341 54.840 -0.086 0.000 0.824 236 L CB -0.291 41.772 42.059 0.007 0.000 1.206 236 L HN 0.625 nan 8.230 nan 0.000 0.429 237 H N 3.645 122.720 119.070 0.008 0.000 2.742 237 H HA 0.465 5.022 4.556 0.001 0.000 0.302 237 H C -0.517 174.810 175.328 -0.001 0.000 1.069 237 H CA -0.060 55.989 56.048 0.002 0.000 1.446 237 H CB 0.981 30.746 29.762 0.005 0.000 1.462 237 H HN 0.399 nan 8.280 nan 0.000 0.499 238 V N 4.856 124.816 119.914 0.078 0.000 2.289 238 V HA 0.154 4.275 4.120 0.001 0.000 0.272 238 V C 0.324 176.449 176.094 0.051 0.000 1.026 238 V CA -0.527 61.800 62.300 0.045 0.000 0.807 238 V CB 0.165 31.995 31.823 0.011 0.000 1.044 238 V HN 1.065 nan 8.190 nan 0.000 0.443 239 N N 2.480 121.220 118.700 0.066 0.000 2.110 239 N HA 0.169 4.909 4.740 0.001 0.000 0.230 239 N C 1.063 176.617 175.510 0.073 0.000 1.353 239 N CA 0.130 53.225 53.050 0.075 0.000 0.807 239 N CB 1.375 39.920 38.487 0.097 0.000 1.244 239 N HN 0.733 nan 8.380 nan 0.000 0.504 240 G N 0.779 109.611 108.800 0.054 0.000 2.168 240 G HA2 -0.193 3.768 3.960 0.001 0.000 0.257 240 G HA3 -0.193 3.768 3.960 0.001 0.000 0.257 240 G C 0.962 175.885 174.900 0.039 0.000 0.997 240 G CA 0.508 45.635 45.100 0.044 0.000 0.708 240 G HN 1.341 nan 8.290 nan 0.000 0.520 241 G N -1.189 107.633 108.800 0.037 0.000 2.157 241 G HA2 -0.285 3.676 3.960 0.001 0.000 0.248 241 G HA3 -0.285 3.676 3.960 0.001 0.000 0.248 241 G C 1.081 175.996 174.900 0.026 0.000 0.979 241 G CA 1.331 46.445 45.100 0.024 0.000 0.650 241 G HN 1.327 nan 8.290 nan 0.000 0.529 242 M N 0.087 119.717 119.600 0.049 0.000 2.202 242 M HA 0.287 4.767 4.480 0.001 0.000 0.262 242 M C 1.219 177.543 176.300 0.040 0.000 1.063 242 M CA 2.278 57.617 55.300 0.065 0.000 1.097 242 M CB -0.082 32.595 32.600 0.128 0.000 1.382 242 M HN 1.018 nan 8.290 nan 0.000 0.413 243 A N 0.370 123.193 122.820 0.004 0.000 2.455 243 A HA 0.672 4.993 4.320 0.001 0.000 0.300 243 A C -1.090 176.423 177.584 -0.119 0.000 1.040 243 A CA -0.769 51.233 52.037 -0.057 0.000 0.697 243 A CB 1.233 20.183 19.000 -0.082 0.000 1.265 243 A HN 0.354 nan 8.150 nan 0.000 0.407 244 M N 3.018 122.554 119.600 -0.108 0.000 2.085 244 M HA 0.411 4.892 4.480 0.001 0.000 0.309 244 M C -1.111 175.119 176.300 -0.118 0.000 0.947 244 M CA -0.302 54.940 55.300 -0.097 0.000 0.918 244 M CB 1.271 33.845 32.600 -0.043 0.000 1.504 244 M HN 0.624 nan 8.290 nan 0.000 0.420 245 I N 0.000 120.478 120.570 -0.153 0.000 2.984 245 I HA 0.000 4.171 4.170 0.001 0.000 0.288 245 I CA 0.000 61.236 61.300 -0.106 0.000 1.566 245 I CB 0.000 37.919 38.000 -0.134 0.000 1.214 245 I HN 0.000 nan 8.210 nan 0.000 0.494