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 1gum_1_A DATA FIRST_RESID 4 DATA SEQUENCE RPKLHYPNGR GRMESVRWVL AAAGVEFDEE FLETKEQLYK LQDGNHLLFQ DATA SEQUENCE QVPMVEIDGM KLVQTRSILH YIADKHNLFG KNLKERTLID MYVEGTLDLL DATA SEQUENCE ELLIMHPFLK PDDQQKEVVN MAQKAIIRYF PVFEKILRGH GQSFLVGNQL DATA SEQUENCE SLADVILLQT ILALEEKIPN ILSAFPFLQE YTVKLSNIPT IKRFLEPGSK DATA SEQUENCE KKPPPDEIYV RTVYNIF 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.349 176.300 0.082 0.000 0.893 4 R CA 0.000 56.141 56.100 0.069 0.000 0.921 4 R CB 0.000 30.325 30.300 0.042 0.000 0.687 5 P HA 0.026 nan 4.420 nan 0.000 0.265 5 P C -1.244 176.108 177.300 0.086 0.000 1.193 5 P CA -0.002 63.158 63.100 0.100 0.000 0.765 5 P CB 0.668 32.428 31.700 0.101 0.000 0.823 6 K N 2.960 123.370 120.400 0.018 0.000 2.307 6 K HA 0.404 4.723 4.320 -0.001 0.000 0.263 6 K C -1.205 175.304 176.600 -0.151 0.000 0.973 6 K CA -0.781 55.463 56.287 -0.072 0.000 0.846 6 K CB 0.547 32.986 32.500 -0.101 0.000 1.100 6 K HN 0.221 nan 8.250 nan 0.000 0.438 7 L N 5.011 126.096 121.223 -0.229 0.000 2.272 7 L HA 0.287 4.627 4.340 -0.001 0.000 0.289 7 L C -0.257 176.406 176.870 -0.345 0.000 1.032 7 L CA -0.247 54.466 54.840 -0.212 0.000 0.810 7 L CB 1.056 43.008 42.059 -0.178 0.000 1.205 7 L HN 0.563 nan 8.230 nan 0.000 0.422 8 H N 4.364 123.471 119.070 0.060 0.000 2.519 8 H HA 0.513 5.068 4.556 -0.002 0.000 0.316 8 H C -1.237 174.298 175.328 0.345 0.000 1.065 8 H CA -0.269 55.862 56.048 0.138 0.000 1.264 8 H CB 1.436 31.259 29.762 0.102 0.000 1.413 8 H HN 0.517 nan 8.280 nan 0.000 0.465 9 Y N 2.145 122.604 120.300 0.265 0.000 2.879 9 Y HA 0.054 4.603 4.550 -0.001 0.000 0.385 9 Y C -2.781 173.377 175.900 0.430 0.000 1.153 9 Y CA -1.537 56.752 58.100 0.315 0.000 1.245 9 Y CB 1.105 39.735 38.460 0.284 0.000 1.472 9 Y HN 0.397 nan 8.280 nan 0.000 0.490 10 P HA 0.069 nan 4.420 nan 0.000 0.271 10 P C -0.863 176.604 177.300 0.279 0.000 1.233 10 P CA 0.082 63.268 63.100 0.144 0.000 0.789 10 P CB 0.462 32.148 31.700 -0.023 0.000 0.951 11 N N 0.893 119.529 118.700 -0.107 0.000 2.482 11 N HA 0.384 5.123 4.740 -0.001 0.000 0.242 11 N C -0.225 175.210 175.510 -0.126 0.000 1.100 11 N CA 0.321 52.981 53.050 -0.650 0.000 0.946 11 N CB -0.773 36.886 38.487 -1.379 0.000 1.227 11 N HN 0.575 nan 8.380 nan 0.000 0.508 12 G N 2.221 111.031 108.800 0.017 0.000 2.349 12 G HA2 0.150 4.109 3.960 -0.001 0.000 0.294 12 G HA3 0.150 4.109 3.960 -0.001 0.000 0.294 12 G C 0.295 175.177 174.900 -0.030 0.000 1.380 12 G CA -0.656 44.274 45.100 -0.284 0.000 0.811 12 G HN 0.389 nan 8.290 nan 0.000 0.519 13 R N -0.489 119.893 120.500 -0.197 0.000 2.082 13 R HA 0.225 4.565 4.340 -0.001 0.000 0.228 13 R C 2.222 178.641 176.300 0.199 0.000 1.140 13 R CA 2.315 58.432 56.100 0.028 0.000 0.920 13 R CB -0.901 29.391 30.300 -0.013 0.000 0.828 13 R HN 1.535 nan 8.270 nan 0.000 0.430 14 G N 0.182 109.149 108.800 0.277 0.000 2.627 14 G HA2 -0.403 3.557 3.960 -0.001 0.000 0.312 14 G HA3 -0.403 3.557 3.960 -0.001 0.000 0.312 14 G C 0.444 175.485 174.900 0.236 0.000 1.299 14 G CA 0.843 46.227 45.100 0.474 0.000 0.989 14 G HN 0.442 nan 8.290 nan 0.000 0.547 15 R N -0.757 119.857 120.500 0.190 0.000 2.254 15 R HA 0.215 4.554 4.340 -0.001 0.000 0.195 15 R C 2.537 178.727 176.300 -0.183 0.000 0.957 15 R CA 0.974 57.073 56.100 -0.001 0.000 1.024 15 R CB -0.129 30.180 30.300 0.014 0.000 0.952 15 R HN 0.418 nan 8.270 nan 0.000 0.484 16 M N 1.422 120.725 119.600 -0.495 0.000 2.460 16 M HA -0.075 4.404 4.480 -0.001 0.000 0.263 16 M C 1.664 177.863 176.300 -0.167 0.000 1.071 16 M CA 1.438 56.438 55.300 -0.499 0.000 1.096 16 M CB 0.014 32.064 32.600 -0.917 0.000 1.408 16 M HN -0.117 nan 8.290 nan 0.000 0.463 17 E N -0.276 119.911 120.200 -0.022 0.000 2.097 17 E HA -0.163 4.186 4.350 -0.001 0.000 0.196 17 E C 1.745 178.493 176.600 0.246 0.000 1.000 17 E CA 2.061 58.559 56.400 0.163 0.000 0.804 17 E CB -0.239 29.605 29.700 0.241 0.000 0.740 17 E HN 0.629 nan 8.360 nan 0.000 0.454 18 S N -0.729 115.037 115.700 0.110 0.000 2.442 18 S HA -0.114 4.355 4.470 -0.001 0.000 0.236 18 S C 2.049 176.670 174.600 0.035 0.000 1.007 18 S CA 0.999 59.246 58.200 0.078 0.000 0.965 18 S CB -0.185 62.991 63.200 -0.039 0.000 0.773 18 S HN 0.108 nan 8.310 nan 0.000 0.504 19 V N 2.356 122.241 119.914 -0.048 0.000 2.323 19 V HA -0.135 3.984 4.120 -0.001 0.000 0.244 19 V C 2.546 178.515 176.094 -0.208 0.000 1.041 19 V CA 1.544 63.761 62.300 -0.138 0.000 1.025 19 V CB -0.680 31.021 31.823 -0.203 0.000 0.656 19 V HN 0.387 nan 8.190 nan 0.000 0.451 20 R N -1.128 119.252 120.500 -0.200 0.000 2.103 20 R HA -0.236 4.103 4.340 -0.001 0.000 0.242 20 R C 2.149 178.272 176.300 -0.294 0.000 1.142 20 R CA 2.293 58.274 56.100 -0.197 0.000 0.960 20 R CB -0.526 29.865 30.300 0.151 0.000 0.858 20 R HN 0.517 nan 8.270 nan 0.000 0.439 21 W N 0.419 121.502 121.300 -0.361 0.000 2.317 21 W HA -0.220 4.439 4.660 -0.002 0.000 0.318 21 W C 2.278 178.533 176.519 -0.440 0.000 1.227 21 W CA 1.310 58.310 57.345 -0.575 0.000 1.269 21 W CB -0.558 28.736 29.460 -0.277 0.000 1.155 21 W HN -0.156 nan 8.180 nan 0.000 0.484 22 V N 0.318 120.218 119.914 -0.023 0.000 2.358 22 V HA -0.306 3.813 4.120 -0.001 0.000 0.246 22 V C 2.139 178.141 176.094 -0.154 0.000 1.047 22 V CA 1.629 63.879 62.300 -0.083 0.000 1.035 22 V CB -1.080 30.691 31.823 -0.087 0.000 0.658 22 V HN 0.187 nan 8.190 nan 0.000 0.452 23 L N 0.084 121.211 121.223 -0.159 0.000 1.990 23 L HA -0.249 4.090 4.340 -0.001 0.000 0.213 23 L C 2.774 179.610 176.870 -0.057 0.000 1.072 23 L CA 1.886 56.666 54.840 -0.099 0.000 0.755 23 L CB -0.835 41.206 42.059 -0.029 0.000 0.889 23 L HN 0.389 nan 8.230 nan 0.000 0.432 24 A N -0.171 122.589 122.820 -0.099 0.000 1.883 24 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 24 A C 2.489 179.971 177.584 -0.170 0.000 1.186 24 A CA 2.033 53.964 52.037 -0.177 0.000 0.624 24 A CB -0.829 17.813 19.000 -0.596 0.000 0.822 24 A HN 0.458 nan 8.150 nan 0.000 0.444 25 A N -0.389 122.313 122.820 -0.196 0.000 1.933 25 A HA 0.208 4.527 4.320 -0.001 0.000 0.218 25 A C 2.338 179.875 177.584 -0.077 0.000 1.175 25 A CA 1.846 53.825 52.037 -0.097 0.000 0.628 25 A CB -0.857 18.120 19.000 -0.039 0.000 0.814 25 A HN 1.165 nan 8.150 nan 0.000 0.444 26 A N -1.332 121.412 122.820 -0.127 0.000 2.239 26 A HA 0.374 4.693 4.320 -0.001 0.000 0.209 26 A C 1.790 179.327 177.584 -0.078 0.000 1.171 26 A CA 1.193 53.136 52.037 -0.157 0.000 0.768 26 A CB -1.227 17.508 19.000 -0.442 0.000 0.790 26 A HN 1.908 nan 8.150 nan 0.000 0.478 27 G N -1.059 107.706 108.800 -0.058 0.000 2.249 27 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.273 27 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.273 27 G C 0.030 174.928 174.900 -0.003 0.000 1.036 27 G CA 0.358 45.445 45.100 -0.022 0.000 0.824 27 G HN 0.826 nan 8.290 nan 0.000 0.504 28 V N 0.137 120.048 119.914 -0.006 0.000 2.370 28 V HA 0.384 4.503 4.120 -0.001 0.000 0.279 28 V C 0.678 176.821 176.094 0.083 0.000 1.029 28 V CA -0.669 61.660 62.300 0.047 0.000 0.870 28 V CB 1.630 33.471 31.823 0.030 0.000 0.984 28 V HN 0.444 nan 8.190 nan 0.000 0.451 29 E N 3.937 124.152 120.200 0.026 0.000 2.343 29 E HA 0.602 4.951 4.350 -0.001 0.000 0.269 29 E C -0.929 175.687 176.600 0.028 0.000 1.047 29 E CA -0.160 56.190 56.400 -0.084 0.000 0.874 29 E CB 1.159 30.800 29.700 -0.098 0.000 1.033 29 E HN 0.593 nan 8.360 nan 0.000 0.409 30 F N -0.516 119.422 119.950 -0.020 0.000 2.745 30 F HA 0.525 5.052 4.527 -0.001 0.000 0.316 30 F C -1.069 174.702 175.800 -0.048 0.000 1.155 30 F CA -1.152 56.831 58.000 -0.030 0.000 0.937 30 F CB 1.149 40.130 39.000 -0.031 0.000 1.361 30 F HN 0.185 nan 8.300 nan 0.000 0.472 31 D N -0.198 120.358 120.400 0.260 0.000 2.497 31 D HA 0.465 5.104 4.640 -0.001 0.000 0.243 31 D C -1.446 174.896 176.300 0.070 0.000 1.039 31 D CA -0.529 53.523 54.000 0.087 0.000 1.052 31 D CB 2.583 43.366 40.800 -0.029 0.000 1.344 31 D HN 0.673 nan 8.370 nan 0.000 0.553 32 E N 0.304 120.417 120.200 -0.145 0.000 2.292 32 E HA 0.309 4.659 4.350 -0.001 0.000 0.272 32 E C -1.089 175.139 176.600 -0.620 0.000 0.881 32 E CA -0.567 55.586 56.400 -0.412 0.000 0.754 32 E CB 2.915 32.263 29.700 -0.587 0.000 1.201 32 E HN 0.252 nan 8.360 nan 0.000 0.425 33 E N 2.829 122.657 120.200 -0.620 0.000 2.186 33 E HA 0.236 4.585 4.350 -0.001 0.000 0.255 33 E C -1.244 175.212 176.600 -0.240 0.000 0.881 33 E CA -0.577 55.574 56.400 -0.414 0.000 0.752 33 E CB 0.786 30.296 29.700 -0.317 0.000 1.176 33 E HN 0.265 nan 8.360 nan 0.000 0.421 34 F N 3.352 123.341 119.950 0.065 0.000 2.427 34 F HA 0.252 4.778 4.527 -0.001 0.000 0.352 34 F C 0.577 176.423 175.800 0.077 0.000 1.100 34 F CA -0.519 57.536 58.000 0.091 0.000 1.191 34 F CB 0.450 39.499 39.000 0.083 0.000 1.128 34 F HN 0.284 nan 8.300 nan 0.000 0.533 35 L N 3.989 125.402 121.223 0.317 0.000 2.349 35 L HA 0.285 4.625 4.340 -0.001 0.000 0.275 35 L C 0.533 177.443 176.870 0.068 0.000 1.115 35 L CA 0.123 55.041 54.840 0.129 0.000 0.820 35 L CB 0.835 42.910 42.059 0.027 0.000 1.135 35 L HN 0.691 nan 8.230 nan 0.000 0.445 36 E N 0.000 120.208 120.200 0.013 0.000 2.536 36 E HA 0.161 4.510 4.350 -0.001 0.000 0.220 36 E C -0.490 176.061 176.600 -0.082 0.000 0.876 36 E CA -0.026 56.359 56.400 -0.024 0.000 1.190 36 E CB 1.114 30.821 29.700 0.012 0.000 1.191 36 E HN 0.608 nan 8.360 nan 0.000 0.557 37 T N 0.011 114.497 114.554 -0.114 0.000 2.900 37 T HA 0.202 4.551 4.350 -0.001 0.000 0.303 37 T C 0.318 174.865 174.700 -0.255 0.000 1.142 37 T CA -0.879 61.130 62.100 -0.151 0.000 1.007 37 T CB 2.619 71.439 68.868 -0.080 0.000 1.156 37 T HN -0.108 nan 8.240 nan 0.000 0.490 38 K N 1.072 121.291 120.400 -0.300 0.000 2.044 38 K HA -0.206 4.113 4.320 -0.001 0.000 0.210 38 K C 2.041 178.354 176.600 -0.479 0.000 1.049 38 K CA 1.850 57.856 56.287 -0.468 0.000 0.927 38 K CB 0.047 32.333 32.500 -0.357 0.000 0.713 38 K HN 0.698 nan 8.250 nan 0.000 0.443 39 E N 0.624 120.719 120.200 -0.175 0.000 2.051 39 E HA -0.257 4.092 4.350 -0.001 0.000 0.192 39 E C 1.912 178.524 176.600 0.019 0.000 0.991 39 E CA 1.720 58.136 56.400 0.026 0.000 0.799 39 E CB -0.053 29.704 29.700 0.095 0.000 0.748 39 E HN 0.522 nan 8.360 nan 0.000 0.449 40 Q N 0.302 120.084 119.800 -0.031 0.000 2.181 40 Q HA -0.190 4.149 4.340 -0.001 0.000 0.205 40 Q C 2.342 178.336 176.000 -0.010 0.000 0.980 40 Q CA 1.165 56.968 55.803 0.000 0.000 0.862 40 Q CB -0.299 28.441 28.738 0.004 0.000 0.905 40 Q HN 0.233 nan 8.270 nan 0.000 0.429 41 L N -0.035 121.118 121.223 -0.115 0.000 2.017 41 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 41 L C 1.964 178.823 176.870 -0.018 0.000 1.073 41 L CA 1.798 56.555 54.840 -0.137 0.000 0.745 41 L CB -0.851 40.988 42.059 -0.367 0.000 0.894 41 L HN 0.094 nan 8.230 nan 0.000 0.432 42 Y N 0.954 121.243 120.300 -0.019 0.000 2.151 42 Y HA -0.297 4.252 4.550 -0.002 0.000 0.284 42 Y C 2.478 178.388 175.900 0.017 0.000 1.166 42 Y CA 1.991 60.091 58.100 -0.000 0.000 1.163 42 Y CB -0.876 37.580 38.460 -0.007 0.000 0.974 42 Y HN 0.345 nan 8.280 nan 0.000 0.511 43 K N -0.976 119.545 120.400 0.201 0.000 2.211 43 K HA -0.141 4.178 4.320 -0.001 0.000 0.203 43 K C 1.939 178.640 176.600 0.169 0.000 1.050 43 K CA 1.154 57.528 56.287 0.145 0.000 0.945 43 K CB -0.440 32.126 32.500 0.111 0.000 0.732 43 K HN 0.148 nan 8.250 nan 0.000 0.451 44 L N 2.403 123.720 121.223 0.156 0.000 2.027 44 L HA -0.168 4.171 4.340 -0.001 0.000 0.206 44 L C 2.376 179.367 176.870 0.202 0.000 1.074 44 L CA 1.739 56.698 54.840 0.198 0.000 0.745 44 L CB -0.613 41.485 42.059 0.067 0.000 0.898 44 L HN 0.243 nan 8.230 nan 0.000 0.433 45 Q N -1.409 118.473 119.800 0.137 0.000 2.083 45 Q HA -0.235 4.104 4.340 -0.001 0.000 0.198 45 Q C 1.785 177.808 176.000 0.038 0.000 0.969 45 Q CA 1.614 57.476 55.803 0.098 0.000 0.838 45 Q CB -0.721 28.104 28.738 0.144 0.000 0.900 45 Q HN 0.486 nan 8.270 nan 0.000 0.436 46 D N 1.351 121.791 120.400 0.067 0.000 2.133 46 D HA -0.143 4.496 4.640 -0.001 0.000 0.195 46 D C 1.959 178.212 176.300 -0.078 0.000 0.997 46 D CA 1.743 55.745 54.000 0.004 0.000 0.840 46 D CB -0.487 40.326 40.800 0.021 0.000 0.947 46 D HN 0.382 nan 8.370 nan 0.000 0.452 47 G N -1.109 107.622 108.800 -0.116 0.000 2.679 47 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.212 47 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.212 47 G C 0.374 174.850 174.900 -0.708 0.000 1.137 47 G CA 0.597 45.461 45.100 -0.393 0.000 0.787 47 G HN 0.308 nan 8.290 nan 0.000 0.534 48 N N -0.557 117.870 118.700 -0.456 0.000 2.861 48 N HA -0.117 4.622 4.740 -0.001 0.000 0.247 48 N C 0.526 175.812 175.510 -0.372 0.000 1.117 48 N CA 0.728 53.578 53.050 -0.333 0.000 0.703 48 N CB -1.560 36.786 38.487 -0.236 0.000 1.052 48 N HN 0.539 nan 8.380 nan 0.000 0.555 49 H N -0.635 118.401 119.070 -0.056 0.000 2.486 49 H HA 0.235 4.790 4.556 -0.002 0.000 0.287 49 H C 0.775 176.051 175.328 -0.086 0.000 1.010 49 H CA 0.428 56.426 56.048 -0.084 0.000 1.324 49 H CB 0.643 30.331 29.762 -0.123 0.000 1.446 49 H HN 0.230 nan 8.280 nan 0.000 0.537 50 L N 2.556 123.814 121.223 0.058 0.000 2.270 50 L HA 0.060 4.400 4.340 -0.001 0.000 0.286 50 L C 1.447 178.296 176.870 -0.034 0.000 1.059 50 L CA -0.396 54.462 54.840 0.031 0.000 0.839 50 L CB 1.447 43.550 42.059 0.074 0.000 1.221 50 L HN 0.049 nan 8.230 nan 0.000 0.431 51 L N 3.699 124.846 121.223 -0.126 0.000 2.085 51 L HA -0.227 4.112 4.340 -0.001 0.000 0.218 51 L C 1.017 177.634 176.870 -0.422 0.000 1.080 51 L CA 2.390 57.019 54.840 -0.351 0.000 0.776 51 L CB -0.252 41.480 42.059 -0.545 0.000 0.891 51 L HN 0.474 nan 8.230 nan 0.000 0.437 52 F N -1.245 118.721 119.950 0.026 0.000 2.814 52 F HA 0.330 4.856 4.527 -0.002 0.000 0.326 52 F C 0.752 176.576 175.800 0.039 0.000 1.159 52 F CA -0.551 57.465 58.000 0.027 0.000 1.234 52 F CB 0.143 39.156 39.000 0.021 0.000 1.016 52 F HN -0.041 nan 8.300 nan 0.000 0.510 53 Q N -0.303 119.602 119.800 0.175 0.000 2.429 53 Q HA -0.200 4.139 4.340 -0.001 0.000 0.232 53 Q C -0.433 175.663 176.000 0.160 0.000 0.724 53 Q CA 0.862 56.754 55.803 0.149 0.000 1.287 53 Q CB -1.989 26.839 28.738 0.149 0.000 1.429 53 Q HN 0.647 nan 8.270 nan 0.000 0.721 54 Q N -1.057 118.843 119.800 0.167 0.000 2.553 54 Q HA 0.809 5.148 4.340 -0.001 0.000 0.293 54 Q C -0.129 175.979 176.000 0.179 0.000 1.038 54 Q CA -0.778 55.127 55.803 0.171 0.000 0.777 54 Q CB 2.278 31.095 28.738 0.132 0.000 1.487 54 Q HN 0.071 nan 8.270 nan 0.000 0.426 55 V N -2.615 117.432 119.914 0.222 0.000 2.732 55 V HA 0.642 4.761 4.120 -0.001 0.000 0.310 55 V C -2.539 173.735 176.094 0.300 0.000 1.053 55 V CA -2.504 59.971 62.300 0.292 0.000 0.957 55 V CB 0.733 32.812 31.823 0.427 0.000 1.018 55 V HN 0.572 nan 8.190 nan 0.000 0.452 56 P HA 0.274 nan 4.420 nan 0.000 0.268 56 P C -0.634 176.754 177.300 0.147 0.000 1.205 56 P CA 0.133 63.336 63.100 0.171 0.000 0.771 56 P CB 0.343 32.028 31.700 -0.024 0.000 0.858 57 M N 3.322 123.031 119.600 0.181 0.000 2.393 57 M HA 0.424 4.903 4.480 -0.001 0.000 0.299 57 M C -1.884 174.513 176.300 0.162 0.000 1.103 57 M CA -0.888 54.497 55.300 0.141 0.000 0.910 57 M CB 2.275 34.940 32.600 0.108 0.000 1.659 57 M HN -0.001 nan 8.290 nan 0.000 0.445 58 V N 4.281 124.252 119.914 0.094 0.000 2.623 58 V HA 0.359 4.478 4.120 -0.001 0.000 0.304 58 V C -0.696 175.430 176.094 0.054 0.000 1.054 58 V CA -0.760 61.581 62.300 0.069 0.000 0.882 58 V CB 2.295 34.113 31.823 -0.009 0.000 1.002 58 V HN 0.795 nan 8.190 nan 0.000 0.424 59 E N 5.684 125.934 120.200 0.084 0.000 2.105 59 E HA 0.544 4.893 4.350 -0.001 0.000 0.285 59 E C -0.810 175.813 176.600 0.038 0.000 1.055 59 E CA -0.133 56.301 56.400 0.057 0.000 0.843 59 E CB 1.981 31.732 29.700 0.086 0.000 1.067 59 E HN 0.428 nan 8.360 nan 0.000 0.398 60 I N 2.615 123.193 120.570 0.013 0.000 2.722 60 I HA 0.060 4.229 4.170 -0.001 0.000 0.292 60 I C -1.133 174.999 176.117 0.025 0.000 1.267 60 I CA -0.433 60.895 61.300 0.046 0.000 1.036 60 I CB 1.932 39.979 38.000 0.077 0.000 1.281 60 I HN 0.445 nan 8.210 nan 0.000 0.423 61 D N 5.376 125.826 120.400 0.083 0.000 2.751 61 D HA -0.185 4.454 4.640 -0.001 0.000 0.233 61 D C 0.970 177.287 176.300 0.027 0.000 1.149 61 D CA 1.703 55.754 54.000 0.084 0.000 0.682 61 D CB -1.235 39.676 40.800 0.186 0.000 1.068 61 D HN 1.191 nan 8.370 nan 0.000 0.429 62 G N -1.291 107.520 108.800 0.019 0.000 2.179 62 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.257 62 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.257 62 G C 0.300 175.189 174.900 -0.018 0.000 1.010 62 G CA 0.940 46.044 45.100 0.007 0.000 0.736 62 G HN 0.466 nan 8.290 nan 0.000 0.513 63 M N -1.146 118.427 119.600 -0.045 0.000 2.724 63 M HA 0.574 5.053 4.480 -0.001 0.000 0.310 63 M C 0.115 176.382 176.300 -0.054 0.000 1.217 63 M CA -0.712 54.542 55.300 -0.076 0.000 0.894 63 M CB 1.953 34.455 32.600 -0.164 0.000 1.719 63 M HN -0.050 nan 8.290 nan 0.000 0.479 64 K N 2.559 122.928 120.400 -0.053 0.000 2.484 64 K HA 0.488 4.807 4.320 -0.001 0.000 0.226 64 K C -1.418 175.156 176.600 -0.043 0.000 1.031 64 K CA -0.228 56.044 56.287 -0.026 0.000 1.026 64 K CB 0.284 32.783 32.500 -0.002 0.000 1.412 64 K HN 0.547 nan 8.250 nan 0.000 0.492 65 L N 2.538 123.730 121.223 -0.052 0.000 2.397 65 L HA 0.344 4.683 4.340 -0.001 0.000 0.271 65 L C 0.467 177.335 176.870 -0.003 0.000 1.148 65 L CA -0.787 54.023 54.840 -0.052 0.000 0.825 65 L CB 0.456 42.461 42.059 -0.090 0.000 1.117 65 L HN 0.200 nan 8.230 nan 0.000 0.456 66 V N -0.129 119.791 119.914 0.011 0.000 3.001 66 V HA 0.623 4.742 4.120 -0.001 0.000 0.314 66 V C -0.949 175.190 176.094 0.076 0.000 1.099 66 V CA -0.784 61.550 62.300 0.057 0.000 0.989 66 V CB 1.869 33.742 31.823 0.083 0.000 1.040 66 V HN 0.839 nan 8.190 nan 0.000 0.434 67 Q N 1.105 120.953 119.800 0.079 0.000 2.238 67 Q HA -0.119 4.220 4.340 -0.001 0.000 0.293 67 Q C 0.857 176.855 176.000 -0.003 0.000 1.068 67 Q CA 0.805 56.639 55.803 0.053 0.000 0.653 67 Q CB -1.772 27.014 28.738 0.079 0.000 0.781 67 Q HN 1.244 nan 8.270 nan 0.000 0.319 68 T N 1.219 115.759 114.554 -0.023 0.000 2.624 68 T HA -0.253 4.097 4.350 -0.001 0.000 0.268 68 T C 1.698 176.330 174.700 -0.114 0.000 1.041 68 T CA 1.945 64.007 62.100 -0.062 0.000 1.159 68 T CB -0.032 68.800 68.868 -0.059 0.000 0.863 68 T HN 0.503 nan 8.240 nan 0.000 0.434 69 R N 1.044 121.458 120.500 -0.145 0.000 2.105 69 R HA -0.046 4.293 4.340 -0.001 0.000 0.239 69 R C 2.971 178.958 176.300 -0.521 0.000 1.135 69 R CA 1.496 57.400 56.100 -0.327 0.000 0.967 69 R CB -0.559 29.594 30.300 -0.245 0.000 0.861 69 R HN 0.300 nan 8.270 nan 0.000 0.442 70 S N 1.042 116.616 115.700 -0.210 0.000 2.368 70 S HA -0.100 4.369 4.470 -0.001 0.000 0.225 70 S C 2.004 176.617 174.600 0.021 0.000 1.030 70 S CA 1.138 59.305 58.200 -0.056 0.000 0.999 70 S CB -0.145 63.078 63.200 0.039 0.000 0.844 70 S HN 0.199 nan 8.310 nan 0.000 0.459 71 I N 1.319 121.887 120.570 -0.004 0.000 2.163 71 I HA -0.175 3.994 4.170 -0.001 0.000 0.240 71 I C 2.030 178.201 176.117 0.091 0.000 1.081 71 I CA 1.057 62.390 61.300 0.055 0.000 1.353 71 I CB -0.402 37.598 38.000 0.000 0.000 1.054 71 I HN 0.214 nan 8.210 nan 0.000 0.407 72 L N -0.227 120.986 121.223 -0.017 0.000 2.079 72 L HA -0.264 4.075 4.340 -0.001 0.000 0.210 72 L C 2.528 179.468 176.870 0.116 0.000 1.081 72 L CA 1.681 56.517 54.840 -0.007 0.000 0.752 72 L CB -1.083 40.928 42.059 -0.081 0.000 0.896 72 L HN 0.358 nan 8.230 nan 0.000 0.433 73 H N -2.318 116.842 119.070 0.150 0.000 2.387 73 H HA -0.219 4.336 4.556 -0.001 0.000 0.299 73 H C 2.080 177.584 175.328 0.294 0.000 1.090 73 H CA 1.383 57.608 56.048 0.296 0.000 1.332 73 H CB -0.049 29.941 29.762 0.380 0.000 1.386 73 H HN 0.268 nan 8.280 nan 0.000 0.516 74 Y N 1.681 122.128 120.300 0.245 0.000 2.070 74 Y HA -0.248 4.301 4.550 -0.002 0.000 0.279 74 Y C 2.299 178.305 175.900 0.178 0.000 1.134 74 Y CA 1.565 59.771 58.100 0.178 0.000 1.113 74 Y CB -0.599 37.928 38.460 0.113 0.000 0.981 74 Y HN 0.033 nan 8.280 nan 0.000 0.487 75 I N 0.464 121.107 120.570 0.121 0.000 2.194 75 I HA -0.413 3.756 4.170 -0.001 0.000 0.246 75 I C 2.678 178.832 176.117 0.062 0.000 1.093 75 I CA 1.413 62.735 61.300 0.036 0.000 1.355 75 I CB -0.955 37.070 38.000 0.041 0.000 1.046 75 I HN 0.400 nan 8.210 nan 0.000 0.413 76 A N 0.400 123.258 122.820 0.063 0.000 1.883 76 A HA -0.270 4.049 4.320 -0.001 0.000 0.217 76 A C 2.041 179.709 177.584 0.140 0.000 1.186 76 A CA 2.233 54.302 52.037 0.055 0.000 0.624 76 A CB -0.628 18.328 19.000 -0.074 0.000 0.822 76 A HN 0.357 nan 8.150 nan 0.000 0.444 77 D N -0.598 119.904 120.400 0.170 0.000 2.178 77 D HA -0.073 4.566 4.640 -0.001 0.000 0.202 77 D C 1.649 177.906 176.300 -0.071 0.000 0.974 77 D CA 0.832 54.884 54.000 0.086 0.000 0.841 77 D CB -0.069 40.771 40.800 0.067 0.000 0.953 77 D HN 0.151 nan 8.370 nan 0.000 0.478 78 K N 0.071 120.360 120.400 -0.184 0.000 2.365 78 K HA -0.048 4.271 4.320 -0.001 0.000 0.199 78 K C 0.316 176.723 176.600 -0.322 0.000 1.045 78 K CA 0.618 56.728 56.287 -0.295 0.000 0.962 78 K CB -0.090 32.170 32.500 -0.400 0.000 0.759 78 K HN 0.331 nan 8.250 nan 0.000 0.469 79 H N -0.644 118.371 119.070 -0.091 0.000 2.767 79 H HA 0.228 4.783 4.556 -0.001 0.000 0.235 79 H C -0.458 174.844 175.328 -0.043 0.000 1.256 79 H CA -0.489 55.523 56.048 -0.059 0.000 0.957 79 H CB -0.183 29.547 29.762 -0.053 0.000 2.117 79 H HN 0.125 nan 8.280 nan 0.000 0.602 80 N N 1.326 120.063 118.700 0.062 0.000 2.735 80 N HA -0.186 4.553 4.740 -0.001 0.000 0.248 80 N C -0.236 175.289 175.510 0.025 0.000 1.083 80 N CA 0.239 53.311 53.050 0.037 0.000 0.703 80 N CB -0.573 37.918 38.487 0.006 0.000 1.005 80 N HN 0.466 nan 8.380 nan 0.000 0.550 81 L N -0.604 120.641 121.223 0.036 0.000 2.693 81 L HA 0.190 4.529 4.340 -0.001 0.000 0.235 81 L C 0.754 177.591 176.870 -0.056 0.000 1.127 81 L CA -0.078 54.743 54.840 -0.032 0.000 0.914 81 L CB 0.097 42.117 42.059 -0.065 0.000 1.193 81 L HN 0.099 nan 8.230 nan 0.000 0.502 82 F N 1.124 121.065 119.950 -0.015 0.000 2.647 82 F HA 0.481 5.008 4.527 -0.000 0.000 0.300 82 F C 1.278 177.057 175.800 -0.036 0.000 1.106 82 F CA -0.292 57.695 58.000 -0.022 0.000 1.313 82 F CB -0.050 38.932 39.000 -0.030 0.000 1.007 82 F HN 0.082 nan 8.300 nan 0.000 0.536 83 G N 1.251 110.153 108.800 0.170 0.000 2.681 83 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.220 83 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.220 83 G C 0.505 175.435 174.900 0.051 0.000 1.353 83 G CA -0.154 45.005 45.100 0.098 0.000 0.872 83 G HN 0.208 nan 8.290 nan 0.000 0.557 84 K N 0.319 120.731 120.400 0.020 0.000 2.520 84 K HA 0.204 4.523 4.320 -0.001 0.000 0.206 84 K C 0.449 177.040 176.600 -0.015 0.000 1.122 84 K CA 0.559 56.844 56.287 -0.003 0.000 1.045 84 K CB 0.928 33.422 32.500 -0.009 0.000 0.932 84 K HN 0.951 nan 8.250 nan 0.000 0.571 85 N N -1.580 117.110 118.700 -0.017 0.000 3.261 85 N HA 0.023 4.762 4.740 -0.001 0.000 0.248 85 N C 0.160 175.641 175.510 -0.049 0.000 1.498 85 N CA -0.744 52.286 53.050 -0.034 0.000 0.884 85 N CB 0.210 38.683 38.487 -0.024 0.000 1.428 85 N HN -0.180 nan 8.380 nan 0.000 0.517 86 L N 0.121 121.310 121.223 -0.057 0.000 2.012 86 L HA 0.058 4.397 4.340 -0.001 0.000 0.210 86 L C 1.694 178.532 176.870 -0.053 0.000 1.073 86 L CA 1.945 56.743 54.840 -0.071 0.000 0.748 86 L CB -0.761 41.259 42.059 -0.065 0.000 0.891 86 L HN 0.615 nan 8.230 nan 0.000 0.431 87 K N 0.055 120.435 120.400 -0.034 0.000 2.032 87 K HA -0.159 4.160 4.320 -0.001 0.000 0.209 87 K C 2.007 178.595 176.600 -0.021 0.000 1.048 87 K CA 1.586 57.859 56.287 -0.024 0.000 0.927 87 K CB -0.525 31.969 32.500 -0.010 0.000 0.712 87 K HN 0.512 nan 8.250 nan 0.000 0.441 88 E N 0.392 120.588 120.200 -0.007 0.000 2.012 88 E HA -0.208 4.141 4.350 -0.001 0.000 0.197 88 E C 2.291 178.903 176.600 0.021 0.000 1.007 88 E CA 1.133 57.541 56.400 0.013 0.000 0.816 88 E CB -0.181 29.536 29.700 0.029 0.000 0.762 88 E HN 0.208 nan 8.360 nan 0.000 0.451 89 R N 0.224 120.741 120.500 0.028 0.000 2.134 89 R HA -0.196 4.143 4.340 -0.001 0.000 0.248 89 R C 2.405 178.730 176.300 0.041 0.000 1.143 89 R CA 2.242 58.374 56.100 0.052 0.000 0.957 89 R CB -0.380 29.827 30.300 -0.156 0.000 0.867 89 R HN 0.166 nan 8.270 nan 0.000 0.441 90 T N 1.228 115.758 114.554 -0.040 0.000 2.720 90 T HA -0.145 4.204 4.350 -0.001 0.000 0.268 90 T C 1.757 176.393 174.700 -0.107 0.000 1.037 90 T CA 1.465 63.531 62.100 -0.057 0.000 1.144 90 T CB -0.115 68.718 68.868 -0.058 0.000 0.864 90 T HN 0.187 nan 8.240 nan 0.000 0.444 91 L N 0.388 121.500 121.223 -0.185 0.000 2.005 91 L HA -0.012 4.327 4.340 -0.001 0.000 0.207 91 L C 2.568 179.008 176.870 -0.716 0.000 1.072 91 L CA 1.098 55.630 54.840 -0.513 0.000 0.744 91 L CB -0.625 41.172 42.059 -0.436 0.000 0.895 91 L HN 0.237 nan 8.230 nan 0.000 0.433 92 I N 0.091 120.490 120.570 -0.286 0.000 2.194 92 I HA -0.350 3.819 4.170 -0.001 0.000 0.246 92 I C 2.319 178.425 176.117 -0.019 0.000 1.093 92 I CA 1.697 62.939 61.300 -0.097 0.000 1.355 92 I CB -0.705 37.330 38.000 0.058 0.000 1.046 92 I HN 0.402 nan 8.210 nan 0.000 0.413 93 D N 1.209 121.655 120.400 0.077 0.000 2.087 93 D HA -0.205 4.434 4.640 -0.001 0.000 0.192 93 D C 2.317 178.673 176.300 0.094 0.000 0.993 93 D CA 1.740 55.824 54.000 0.140 0.000 0.828 93 D CB -0.132 40.755 40.800 0.145 0.000 0.968 93 D HN 0.195 nan 8.370 nan 0.000 0.448 94 M N -0.788 118.818 119.600 0.010 0.000 2.108 94 M HA -0.204 4.275 4.480 -0.001 0.000 0.261 94 M C 2.129 178.594 176.300 0.274 0.000 1.066 94 M CA 1.093 56.448 55.300 0.093 0.000 1.107 94 M CB -0.323 32.306 32.600 0.049 0.000 1.356 94 M HN 0.132 nan 8.290 nan 0.000 0.406 95 Y N -0.228 120.188 120.300 0.193 0.000 2.165 95 Y HA -0.171 4.378 4.550 -0.001 0.000 0.286 95 Y C 2.545 178.574 175.900 0.214 0.000 1.155 95 Y CA 0.830 59.103 58.100 0.288 0.000 1.164 95 Y CB -1.592 37.040 38.460 0.287 0.000 0.978 95 Y HN 0.002 nan 8.280 nan 0.000 0.513 96 V N 0.165 120.258 119.914 0.299 0.000 2.261 96 V HA -0.249 3.870 4.120 -0.001 0.000 0.246 96 V C 2.378 178.558 176.094 0.144 0.000 1.047 96 V CA 2.052 64.449 62.300 0.161 0.000 1.015 96 V CB -0.510 31.369 31.823 0.093 0.000 0.642 96 V HN 0.248 nan 8.190 nan 0.000 0.446 97 E N 0.769 121.068 120.200 0.165 0.000 2.058 97 E HA -0.185 4.164 4.350 -0.001 0.000 0.194 97 E C 2.368 179.050 176.600 0.137 0.000 0.997 97 E CA 1.641 58.123 56.400 0.136 0.000 0.801 97 E CB -1.090 28.694 29.700 0.139 0.000 0.746 97 E HN 0.594 nan 8.360 nan 0.000 0.450 98 G N 0.553 109.482 108.800 0.216 0.000 2.446 98 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.217 98 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.217 98 G C 1.709 176.660 174.900 0.085 0.000 1.168 98 G CA 1.710 46.978 45.100 0.279 0.000 0.771 98 G HN 0.289 nan 8.290 nan 0.000 0.551 99 T N 1.419 116.029 114.554 0.093 0.000 2.746 99 T HA -0.017 4.332 4.350 -0.001 0.000 0.267 99 T C 2.370 176.978 174.700 -0.154 0.000 1.039 99 T CA 0.752 62.798 62.100 -0.090 0.000 1.142 99 T CB -0.222 68.638 68.868 -0.014 0.000 0.866 99 T HN 0.126 nan 8.240 nan 0.000 0.444 100 L N 0.992 122.177 121.223 -0.063 0.000 2.129 100 L HA -0.176 4.163 4.340 -0.001 0.000 0.212 100 L C 2.315 179.142 176.870 -0.071 0.000 1.087 100 L CA 1.304 56.109 54.840 -0.058 0.000 0.757 100 L CB -0.609 41.441 42.059 -0.015 0.000 0.896 100 L HN 0.219 nan 8.230 nan 0.000 0.434 101 D N -0.333 120.024 120.400 -0.071 0.000 2.178 101 D HA -0.165 4.474 4.640 -0.001 0.000 0.202 101 D C 1.970 178.193 176.300 -0.130 0.000 0.974 101 D CA 0.913 54.880 54.000 -0.054 0.000 0.841 101 D CB 0.018 40.839 40.800 0.036 0.000 0.953 101 D HN 0.185 nan 8.370 nan 0.000 0.478 102 L N 0.227 121.257 121.223 -0.321 0.000 2.095 102 L HA 0.009 4.348 4.340 -0.001 0.000 0.204 102 L C 1.947 178.707 176.870 -0.184 0.000 1.080 102 L CA 1.010 55.643 54.840 -0.345 0.000 0.759 102 L CB -0.572 41.072 42.059 -0.692 0.000 0.914 102 L HN -0.039 nan 8.230 nan 0.000 0.439 103 L N 0.061 121.185 121.223 -0.164 0.000 2.189 103 L HA -0.223 4.116 4.340 -0.001 0.000 0.214 103 L C 2.379 179.223 176.870 -0.043 0.000 1.097 103 L CA 1.873 56.655 54.840 -0.097 0.000 0.764 103 L CB -0.775 41.228 42.059 -0.093 0.000 0.900 103 L HN 0.457 nan 8.230 nan 0.000 0.436 104 E N -0.368 119.809 120.200 -0.039 0.000 2.085 104 E HA -0.221 4.128 4.350 -0.001 0.000 0.194 104 E C 2.141 178.761 176.600 0.033 0.000 0.994 104 E CA 1.596 57.997 56.400 0.001 0.000 0.801 104 E CB -0.390 29.308 29.700 -0.004 0.000 0.743 104 E HN 0.592 nan 8.360 nan 0.000 0.453 105 L N -0.125 121.109 121.223 0.018 0.000 2.127 105 L HA -0.209 4.130 4.340 -0.001 0.000 0.211 105 L C 2.451 179.376 176.870 0.091 0.000 1.089 105 L CA 0.941 55.812 54.840 0.052 0.000 0.757 105 L CB -0.503 41.566 42.059 0.016 0.000 0.899 105 L HN 0.238 nan 8.230 nan 0.000 0.434 106 L N -0.522 120.730 121.223 0.048 0.000 2.044 106 L HA -0.188 4.151 4.340 -0.001 0.000 0.205 106 L C 2.530 179.484 176.870 0.140 0.000 1.075 106 L CA 1.060 55.935 54.840 0.059 0.000 0.747 106 L CB -0.280 41.783 42.059 0.007 0.000 0.903 106 L HN 0.194 nan 8.230 nan 0.000 0.435 107 I N -0.263 120.379 120.570 0.121 0.000 2.264 107 I HA -0.322 3.847 4.170 -0.001 0.000 0.248 107 I C 2.387 178.650 176.117 0.244 0.000 1.111 107 I CA 1.641 63.041 61.300 0.166 0.000 1.382 107 I CB -0.291 37.774 38.000 0.109 0.000 1.060 107 I HN 0.368 nan 8.210 nan 0.000 0.418 108 M N -1.177 118.547 119.600 0.207 0.000 2.447 108 M HA -0.095 4.384 4.480 -0.001 0.000 0.264 108 M C 2.286 178.764 176.300 0.297 0.000 1.095 108 M CA 0.794 56.235 55.300 0.235 0.000 1.125 108 M CB -0.802 31.880 32.600 0.137 0.000 1.389 108 M HN 0.241 nan 8.290 nan 0.000 0.459 109 H N 2.298 121.461 119.070 0.155 0.000 2.267 109 H HA -0.166 4.389 4.556 -0.002 0.000 0.291 109 H C -0.870 174.503 175.328 0.075 0.000 1.094 109 H CA 2.778 58.887 56.048 0.100 0.000 1.227 109 H CB -1.280 28.517 29.762 0.059 0.000 1.351 109 H HN 0.125 nan 8.280 nan 0.000 0.483 110 P HA -0.144 nan 4.420 nan 0.000 0.220 110 P C 0.624 177.662 177.300 -0.437 0.000 1.144 110 P CA 1.337 64.274 63.100 -0.271 0.000 0.800 110 P CB -0.535 30.922 31.700 -0.404 0.000 0.772 111 F N -1.251 118.691 119.950 -0.013 0.000 2.660 111 F HA 0.212 4.739 4.527 -0.001 0.000 0.297 111 F C 1.235 177.050 175.800 0.025 0.000 1.132 111 F CA -0.289 57.732 58.000 0.034 0.000 1.372 111 F CB -0.291 38.710 39.000 0.003 0.000 1.003 111 F HN -0.197 nan 8.300 nan 0.000 0.524 112 L N 0.472 121.715 121.223 0.033 0.000 2.399 112 L HA 0.367 4.706 4.340 -0.001 0.000 0.265 112 L C 0.053 176.913 176.870 -0.018 0.000 1.089 112 L CA -1.225 53.608 54.840 -0.011 0.000 0.802 112 L CB 1.090 43.062 42.059 -0.144 0.000 1.180 112 L HN -0.131 nan 8.230 nan 0.000 0.454 113 K N 2.750 123.149 120.400 -0.001 0.000 2.278 113 K HA 0.147 4.466 4.320 -0.001 0.000 0.289 113 K C -1.660 174.928 176.600 -0.020 0.000 1.080 113 K CA -1.764 54.523 56.287 -0.001 0.000 0.934 113 K CB -0.037 32.468 32.500 0.009 0.000 1.093 113 K HN 0.207 nan 8.250 nan 0.000 0.459 114 P HA -0.398 nan 4.420 nan 0.000 0.235 114 P C 0.793 178.089 177.300 -0.007 0.000 1.143 114 P CA 1.878 64.963 63.100 -0.026 0.000 0.925 114 P CB 0.247 31.940 31.700 -0.012 0.000 0.765 115 D N -0.846 119.554 120.400 -0.001 0.000 2.117 115 D HA -0.165 4.474 4.640 -0.001 0.000 0.198 115 D C 1.322 177.630 176.300 0.015 0.000 0.982 115 D CA 1.575 55.580 54.000 0.009 0.000 0.828 115 D CB -0.858 39.947 40.800 0.008 0.000 0.967 115 D HN 0.070 nan 8.370 nan 0.000 0.464 116 D N -0.104 120.301 120.400 0.008 0.000 2.277 116 D HA -0.068 4.571 4.640 -0.001 0.000 0.208 116 D C 2.086 178.400 176.300 0.023 0.000 0.962 116 D CA 0.375 54.385 54.000 0.016 0.000 0.865 116 D CB -0.234 40.573 40.800 0.011 0.000 0.939 116 D HN 0.464 nan 8.370 nan 0.000 0.510 117 Q N 0.122 119.914 119.800 -0.012 0.000 2.135 117 Q HA -0.235 4.104 4.340 -0.001 0.000 0.204 117 Q C 1.975 178.094 176.000 0.199 0.000 0.981 117 Q CA 1.221 57.021 55.803 -0.004 0.000 0.856 117 Q CB -0.057 28.617 28.738 -0.107 0.000 0.902 117 Q HN 0.214 nan 8.270 nan 0.000 0.425 118 Q N 0.908 120.774 119.800 0.111 0.000 2.049 118 Q HA -0.137 4.202 4.340 -0.001 0.000 0.198 118 Q C 1.977 178.029 176.000 0.087 0.000 0.971 118 Q CA 1.206 57.071 55.803 0.103 0.000 0.833 118 Q CB -0.032 28.746 28.738 0.067 0.000 0.896 118 Q HN -0.005 nan 8.270 nan 0.000 0.434 119 K N 0.503 120.945 120.400 0.069 0.000 2.074 119 K HA -0.211 4.108 4.320 -0.001 0.000 0.209 119 K C 1.658 178.298 176.600 0.067 0.000 1.048 119 K CA 1.633 57.954 56.287 0.056 0.000 0.926 119 K CB -0.115 32.412 32.500 0.044 0.000 0.713 119 K HN 0.243 nan 8.250 nan 0.000 0.444 120 E N 0.444 120.703 120.200 0.098 0.000 2.153 120 E HA -0.120 4.229 4.350 -0.001 0.000 0.194 120 E C 2.142 178.799 176.600 0.096 0.000 0.988 120 E CA 0.818 57.291 56.400 0.122 0.000 0.811 120 E CB -0.215 29.599 29.700 0.189 0.000 0.746 120 E HN 0.123 nan 8.360 nan 0.000 0.466 121 V N 0.759 120.726 119.914 0.087 0.000 2.307 121 V HA -0.214 3.905 4.120 -0.001 0.000 0.245 121 V C 2.583 178.682 176.094 0.009 0.000 1.045 121 V CA 1.257 63.560 62.300 0.006 0.000 1.024 121 V CB -0.564 31.263 31.823 0.006 0.000 0.651 121 V HN 0.064 nan 8.190 nan 0.000 0.449 122 V N 0.706 120.636 119.914 0.028 0.000 2.324 122 V HA -0.353 3.766 4.120 -0.001 0.000 0.250 122 V C 2.337 178.441 176.094 0.018 0.000 1.060 122 V CA 2.688 65.002 62.300 0.023 0.000 1.042 122 V CB -1.005 30.835 31.823 0.028 0.000 0.650 122 V HN 0.695 nan 8.190 nan 0.000 0.450 123 N N -0.214 118.501 118.700 0.025 0.000 2.120 123 N HA -0.188 4.552 4.740 -0.001 0.000 0.188 123 N C 1.813 177.326 175.510 0.005 0.000 1.024 123 N CA 1.874 54.936 53.050 0.020 0.000 0.852 123 N CB -0.215 38.289 38.487 0.029 0.000 1.003 123 N HN 0.476 nan 8.380 nan 0.000 0.424 124 M N -0.224 119.373 119.600 -0.006 0.000 2.080 124 M HA -0.148 4.331 4.480 -0.001 0.000 0.260 124 M C 2.312 178.577 176.300 -0.059 0.000 1.068 124 M CA 1.732 57.009 55.300 -0.038 0.000 1.109 124 M CB -0.647 31.918 32.600 -0.058 0.000 1.342 124 M HN 0.246 nan 8.290 nan 0.000 0.405 125 A N 0.641 123.440 122.820 -0.034 0.000 1.892 125 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 125 A C 2.098 179.666 177.584 -0.026 0.000 1.188 125 A CA 1.961 53.984 52.037 -0.023 0.000 0.631 125 A CB -0.854 18.153 19.000 0.012 0.000 0.822 125 A HN 0.654 nan 8.150 nan 0.000 0.447 126 Q N -0.511 119.282 119.800 -0.011 0.000 2.046 126 Q HA -0.141 4.198 4.340 -0.001 0.000 0.200 126 Q C 2.049 178.032 176.000 -0.029 0.000 0.975 126 Q CA 1.327 57.126 55.803 -0.007 0.000 0.836 126 Q CB -0.246 28.494 28.738 0.003 0.000 0.896 126 Q HN 0.535 nan 8.270 nan 0.000 0.428 127 K N 0.810 121.195 120.400 -0.024 0.000 2.057 127 K HA -0.104 4.215 4.320 -0.001 0.000 0.207 127 K C 2.145 178.723 176.600 -0.037 0.000 1.049 127 K CA 1.179 57.467 56.287 0.001 0.000 0.931 127 K CB -0.322 32.235 32.500 0.095 0.000 0.714 127 K HN 0.173 nan 8.250 nan 0.000 0.440 128 A N 1.974 124.683 122.820 -0.185 0.000 1.865 128 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 128 A C 2.163 179.390 177.584 -0.594 0.000 1.191 128 A CA 1.321 53.006 52.037 -0.587 0.000 0.623 128 A CB -0.422 18.056 19.000 -0.870 0.000 0.826 128 A HN 0.096 nan 8.150 nan 0.000 0.444 129 I N -0.352 120.070 120.570 -0.247 0.000 2.252 129 I HA -0.177 3.992 4.170 -0.001 0.000 0.245 129 I C 2.333 178.511 176.117 0.101 0.000 1.102 129 I CA 1.321 62.664 61.300 0.071 0.000 1.385 129 I CB -0.960 37.134 38.000 0.157 0.000 1.064 129 I HN 0.319 nan 8.210 nan 0.000 0.414 130 I N -0.472 120.092 120.570 -0.010 0.000 2.556 130 I HA -0.144 4.025 4.170 -0.001 0.000 0.251 130 I C 2.707 178.751 176.117 -0.121 0.000 1.105 130 I CA 0.578 61.862 61.300 -0.025 0.000 1.436 130 I CB -0.135 37.845 38.000 -0.033 0.000 1.139 130 I HN 0.059 nan 8.210 nan 0.000 0.438 131 R N -0.339 120.021 120.500 -0.233 0.000 2.075 131 R HA -0.049 4.290 4.340 -0.001 0.000 0.220 131 R C 2.085 177.963 176.300 -0.703 0.000 1.118 131 R CA 1.314 57.115 56.100 -0.498 0.000 0.986 131 R CB 0.012 29.911 30.300 -0.668 0.000 0.884 131 R HN 0.169 nan 8.270 nan 0.000 0.439 132 Y N -1.254 118.924 120.300 -0.204 0.000 2.259 132 Y HA 0.070 4.619 4.550 -0.002 0.000 0.285 132 Y C 1.916 177.752 175.900 -0.107 0.000 1.130 132 Y CA 0.331 58.309 58.100 -0.205 0.000 1.144 132 Y CB -0.728 37.679 38.460 -0.089 0.000 1.093 132 Y HN -0.132 nan 8.280 nan 0.000 0.507 133 F N 0.603 120.492 119.950 -0.102 0.000 2.106 133 F HA -0.208 4.318 4.527 -0.002 0.000 0.299 133 F C -0.621 174.965 175.800 -0.357 0.000 1.082 133 F CA 1.254 59.011 58.000 -0.405 0.000 1.244 133 F CB -2.495 35.812 39.000 -1.155 0.000 0.997 133 F HN 0.125 nan 8.300 nan 0.000 0.486 134 P HA -0.101 nan 4.420 nan 0.000 0.217 134 P C 2.181 179.434 177.300 -0.078 0.000 1.150 134 P CA 1.251 64.411 63.100 0.099 0.000 0.832 134 P CB -0.049 31.715 31.700 0.107 0.000 0.787 135 V N -1.130 118.620 119.914 -0.273 0.000 2.295 135 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 135 V C 2.233 178.083 176.094 -0.406 0.000 1.049 135 V CA 1.873 63.910 62.300 -0.437 0.000 1.024 135 V CB -1.475 29.899 31.823 -0.748 0.000 0.648 135 V HN -0.053 nan 8.190 nan 0.000 0.447 136 F N 0.634 120.468 119.950 -0.194 0.000 2.102 136 F HA -0.116 4.410 4.527 -0.002 0.000 0.298 136 F C 2.465 178.089 175.800 -0.293 0.000 1.105 136 F CA 1.620 59.441 58.000 -0.298 0.000 1.239 136 F CB -0.969 37.846 39.000 -0.309 0.000 0.991 136 F HN 0.168 nan 8.300 nan 0.000 0.474 137 E N 0.887 121.079 120.200 -0.014 0.000 2.049 137 E HA -0.286 4.063 4.350 -0.001 0.000 0.198 137 E C 2.249 178.712 176.600 -0.228 0.000 1.007 137 E CA 2.014 58.395 56.400 -0.033 0.000 0.809 137 E CB -0.218 29.616 29.700 0.223 0.000 0.749 137 E HN 0.294 nan 8.360 nan 0.000 0.450 138 K N 0.089 120.385 120.400 -0.173 0.000 2.020 138 K HA -0.202 4.117 4.320 -0.001 0.000 0.212 138 K C 2.171 178.600 176.600 -0.284 0.000 1.050 138 K CA 1.992 58.144 56.287 -0.224 0.000 0.929 138 K CB -0.363 32.049 32.500 -0.146 0.000 0.714 138 K HN 0.205 nan 8.250 nan 0.000 0.443 139 I N 1.003 121.429 120.570 -0.241 0.000 2.118 139 I HA -0.348 3.821 4.170 -0.001 0.000 0.241 139 I C 2.284 178.091 176.117 -0.516 0.000 1.070 139 I CA 1.392 62.548 61.300 -0.240 0.000 1.327 139 I CB -0.220 37.701 38.000 -0.131 0.000 1.034 139 I HN 0.256 nan 8.210 nan 0.000 0.405 140 L N -0.083 120.828 121.223 -0.521 0.000 2.046 140 L HA -0.230 4.109 4.340 -0.001 0.000 0.208 140 L C 2.749 179.198 176.870 -0.701 0.000 1.077 140 L CA 1.363 55.819 54.840 -0.640 0.000 0.747 140 L CB -0.570 41.289 42.059 -0.334 0.000 0.896 140 L HN 0.231 nan 8.230 nan 0.000 0.432 141 R N 0.265 120.239 120.500 -0.877 0.000 2.120 141 R HA -0.117 4.222 4.340 -0.001 0.000 0.234 141 R C 1.931 177.916 176.300 -0.524 0.000 1.123 141 R CA 1.364 56.767 56.100 -1.162 0.000 0.975 141 R CB -0.280 29.274 30.300 -1.244 0.000 0.866 141 R HN 0.355 nan 8.270 nan 0.000 0.446 142 G N -1.087 107.467 108.800 -0.410 0.000 2.985 142 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.209 142 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.209 142 G C 0.450 175.300 174.900 -0.083 0.000 1.165 142 G CA 0.455 45.432 45.100 -0.205 0.000 0.776 142 G HN 0.658 nan 8.290 nan 0.000 0.541 143 H N -4.167 114.881 119.070 -0.038 0.000 3.680 143 H HA 0.275 4.830 4.556 -0.001 0.000 0.260 143 H C 1.706 177.059 175.328 0.042 0.000 1.183 143 H CA -0.245 55.812 56.048 0.016 0.000 1.159 143 H CB -0.315 29.470 29.762 0.039 0.000 1.567 143 H HN 0.201 nan 8.280 nan 0.000 0.648 144 G N 0.965 109.892 108.800 0.212 0.000 2.196 144 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.268 144 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.268 144 G C 0.211 175.314 174.900 0.337 0.000 0.975 144 G CA 0.746 45.993 45.100 0.244 0.000 0.648 144 G HN 0.735 nan 8.290 nan 0.000 0.538 145 Q N 0.058 120.247 119.800 0.649 0.000 2.318 145 Q HA 0.630 4.969 4.340 -0.001 0.000 0.222 145 Q C 1.102 177.264 176.000 0.270 0.000 1.003 145 Q CA 0.111 56.101 55.803 0.313 0.000 0.936 145 Q CB 0.712 29.491 28.738 0.068 0.000 1.204 145 Q HN 0.220 nan 8.270 nan 0.000 0.524 146 S N -0.413 115.288 115.700 0.002 0.000 2.631 146 S HA 0.197 4.666 4.470 -0.001 0.000 0.217 146 S C -0.592 173.555 174.600 -0.755 0.000 0.958 146 S CA 0.010 58.008 58.200 -0.335 0.000 0.920 146 S CB -0.111 62.774 63.200 -0.524 0.000 0.776 146 S HN 0.339 nan 8.310 nan 0.000 0.517 147 F N -0.259 119.880 119.950 0.315 0.000 2.588 147 F HA 0.487 5.013 4.527 -0.001 0.000 0.314 147 F C 0.868 176.873 175.800 0.341 0.000 1.069 147 F CA -1.315 56.872 58.000 0.311 0.000 0.931 147 F CB 0.991 40.076 39.000 0.141 0.000 1.260 147 F HN -0.191 nan 8.300 nan 0.000 0.465 148 L N 0.734 122.268 121.223 0.520 0.000 2.056 148 L HA 0.018 4.357 4.340 -0.001 0.000 0.207 148 L C -0.087 177.045 176.870 0.438 0.000 1.078 148 L CA 1.099 56.172 54.840 0.389 0.000 0.749 148 L CB -0.104 42.116 42.059 0.269 0.000 0.901 148 L HN 0.271 nan 8.230 nan 0.000 0.433 149 V N -1.025 119.097 119.914 0.347 0.000 2.638 149 V HA 0.476 4.595 4.120 -0.001 0.000 0.306 149 V C 0.578 176.743 176.094 0.118 0.000 1.052 149 V CA -0.339 62.097 62.300 0.227 0.000 0.885 149 V CB 1.335 33.285 31.823 0.213 0.000 0.999 149 V HN 0.407 nan 8.190 nan 0.000 0.424 150 G N 4.391 113.220 108.800 0.048 0.000 2.321 150 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.287 150 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.287 150 G C 0.642 175.535 174.900 -0.012 0.000 1.018 150 G CA 0.916 46.018 45.100 0.004 0.000 0.855 150 G HN 1.252 nan 8.290 nan 0.000 0.507 151 N N -1.473 117.251 118.700 0.039 0.000 2.681 151 N HA -0.193 4.546 4.740 -0.001 0.000 0.250 151 N C 0.344 175.809 175.510 -0.075 0.000 1.133 151 N CA 2.374 55.512 53.050 0.147 0.000 0.732 151 N CB -0.718 37.823 38.487 0.090 0.000 1.107 151 N HN 1.357 nan 8.380 nan 0.000 0.559 152 Q N -0.696 118.872 119.800 -0.386 0.000 2.416 152 Q HA 0.445 4.784 4.340 -0.001 0.000 0.281 152 Q C -0.940 174.394 176.000 -1.111 0.000 1.067 152 Q CA -0.970 54.262 55.803 -0.952 0.000 0.809 152 Q CB 1.110 29.598 28.738 -0.416 0.000 1.418 152 Q HN 0.122 nan 8.270 nan 0.000 0.411 153 L N 2.815 123.254 121.223 -1.308 0.000 2.525 153 L HA 0.246 4.585 4.340 -0.001 0.000 0.278 153 L C -0.531 176.226 176.870 -0.187 0.000 1.218 153 L CA 1.252 55.821 54.840 -0.451 0.000 0.878 153 L CB 0.798 42.744 42.059 -0.189 0.000 1.127 153 L HN 0.843 nan 8.230 nan 0.000 0.492 154 S N 3.524 119.203 115.700 -0.036 0.000 2.697 154 S HA 0.402 4.871 4.470 -0.001 0.000 0.289 154 S C 0.449 175.022 174.600 -0.046 0.000 1.149 154 S CA -0.544 57.633 58.200 -0.039 0.000 0.850 154 S CB 0.804 64.008 63.200 0.007 0.000 1.151 154 S HN 0.619 nan 8.310 nan 0.000 0.491 155 L N 1.493 122.635 121.223 -0.134 0.000 2.083 155 L HA 0.158 4.497 4.340 -0.001 0.000 0.209 155 L C 2.674 179.490 176.870 -0.091 0.000 1.083 155 L CA 2.561 57.304 54.840 -0.162 0.000 0.752 155 L CB -1.362 40.490 42.059 -0.345 0.000 0.899 155 L HN 0.954 nan 8.230 nan 0.000 0.433 156 A N -0.743 122.057 122.820 -0.033 0.000 1.940 156 A HA -0.244 4.075 4.320 -0.001 0.000 0.219 156 A C 1.994 179.584 177.584 0.009 0.000 1.176 156 A CA 2.012 54.078 52.037 0.047 0.000 0.631 156 A CB -0.798 18.338 19.000 0.226 0.000 0.814 156 A HN 0.578 nan 8.150 nan 0.000 0.446 157 D N -0.136 120.312 120.400 0.079 0.000 2.117 157 D HA -0.103 4.536 4.640 -0.001 0.000 0.198 157 D C 2.110 178.399 176.300 -0.018 0.000 0.982 157 D CA 1.657 55.732 54.000 0.125 0.000 0.828 157 D CB -0.439 40.496 40.800 0.224 0.000 0.967 157 D HN 0.289 nan 8.370 nan 0.000 0.464 158 V N 1.874 121.761 119.914 -0.044 0.000 2.427 158 V HA -0.195 3.924 4.120 -0.001 0.000 0.248 158 V C 2.504 178.434 176.094 -0.274 0.000 1.051 158 V CA 0.939 63.174 62.300 -0.108 0.000 1.048 158 V CB -0.271 31.532 31.823 -0.033 0.000 0.666 158 V HN 0.152 nan 8.190 nan 0.000 0.456 159 I N -0.318 120.125 120.570 -0.211 0.000 2.252 159 I HA -0.157 4.012 4.170 -0.001 0.000 0.245 159 I C 2.395 178.344 176.117 -0.280 0.000 1.102 159 I CA 1.399 62.546 61.300 -0.254 0.000 1.385 159 I CB -1.139 36.770 38.000 -0.151 0.000 1.064 159 I HN 0.326 nan 8.210 nan 0.000 0.414 160 L N 0.917 122.001 121.223 -0.231 0.000 2.012 160 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 160 L C 2.404 179.145 176.870 -0.216 0.000 1.073 160 L CA 1.675 56.369 54.840 -0.243 0.000 0.748 160 L CB -0.999 40.855 42.059 -0.341 0.000 0.891 160 L HN 0.141 nan 8.230 nan 0.000 0.431 161 L N -0.213 120.867 121.223 -0.238 0.000 1.989 161 L HA -0.280 4.059 4.340 -0.001 0.000 0.211 161 L C 2.659 179.248 176.870 -0.468 0.000 1.071 161 L CA 2.455 57.123 54.840 -0.286 0.000 0.749 161 L CB -1.090 40.797 42.059 -0.287 0.000 0.890 161 L HN 0.657 nan 8.230 nan 0.000 0.431 162 Q N -1.343 117.945 119.800 -0.855 0.000 2.062 162 Q HA -0.272 4.067 4.340 -0.001 0.000 0.209 162 Q C 1.878 177.612 176.000 -0.444 0.000 0.996 162 Q CA 3.092 58.237 55.803 -1.096 0.000 0.859 162 Q CB -0.356 27.611 28.738 -1.286 0.000 0.920 162 Q HN 0.605 nan 8.270 nan 0.000 0.415 163 T N 1.137 115.502 114.554 -0.316 0.000 2.737 163 T HA -0.083 4.267 4.350 -0.001 0.000 0.265 163 T C 1.871 176.541 174.700 -0.050 0.000 1.038 163 T CA 1.403 63.413 62.100 -0.150 0.000 1.144 163 T CB -0.239 68.552 68.868 -0.128 0.000 0.866 163 T HN 0.289 nan 8.240 nan 0.000 0.434 164 I N 0.929 121.479 120.570 -0.032 0.000 2.208 164 I HA -0.177 3.992 4.170 -0.001 0.000 0.245 164 I C 2.213 178.350 176.117 0.033 0.000 1.097 164 I CA 1.270 62.602 61.300 0.054 0.000 1.363 164 I CB -0.377 37.597 38.000 -0.043 0.000 1.051 164 I HN 0.218 nan 8.210 nan 0.000 0.413 165 L N 0.200 121.416 121.223 -0.012 0.000 2.056 165 L HA -0.177 4.162 4.340 -0.001 0.000 0.207 165 L C 2.857 179.755 176.870 0.047 0.000 1.078 165 L CA 1.246 56.108 54.840 0.036 0.000 0.749 165 L CB -0.882 41.229 42.059 0.086 0.000 0.901 165 L HN 0.224 nan 8.230 nan 0.000 0.433 166 A N 0.259 123.096 122.820 0.027 0.000 1.940 166 A HA -0.172 4.147 4.320 -0.001 0.000 0.219 166 A C 2.297 179.889 177.584 0.013 0.000 1.176 166 A CA 1.517 53.569 52.037 0.025 0.000 0.631 166 A CB -0.665 18.334 19.000 -0.001 0.000 0.814 166 A HN 0.353 nan 8.150 nan 0.000 0.446 167 L N -0.745 120.492 121.223 0.023 0.000 2.056 167 L HA -0.160 4.180 4.340 -0.001 0.000 0.207 167 L C 2.535 179.430 176.870 0.042 0.000 1.078 167 L CA 1.380 56.237 54.840 0.028 0.000 0.749 167 L CB -0.449 41.657 42.059 0.079 0.000 0.901 167 L HN 0.460 nan 8.230 nan 0.000 0.433 168 E N -0.068 120.170 120.200 0.063 0.000 2.265 168 E HA -0.237 4.113 4.350 -0.001 0.000 0.196 168 E C 1.873 178.495 176.600 0.038 0.000 0.996 168 E CA 0.938 57.374 56.400 0.060 0.000 0.832 168 E CB -0.033 29.701 29.700 0.058 0.000 0.756 168 E HN 0.584 nan 8.360 nan 0.000 0.491 169 E N 0.762 120.979 120.200 0.029 0.000 2.150 169 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 169 E C 1.784 178.386 176.600 0.003 0.000 0.985 169 E CA 0.851 57.261 56.400 0.018 0.000 0.814 169 E CB 0.087 29.796 29.700 0.015 0.000 0.752 169 E HN 0.177 nan 8.360 nan 0.000 0.466 170 K N -0.007 120.386 120.400 -0.012 0.000 2.242 170 K HA 0.159 4.478 4.320 -0.001 0.000 0.200 170 K C 0.542 177.138 176.600 -0.006 0.000 1.050 170 K CA 0.534 56.803 56.287 -0.031 0.000 0.981 170 K CB 0.797 33.239 32.500 -0.096 0.000 0.795 170 K HN 0.047 nan 8.250 nan 0.000 0.477 171 I N 1.948 122.527 120.570 0.015 0.000 2.714 171 I HA 0.139 4.308 4.170 -0.001 0.000 0.276 171 I C -2.270 173.883 176.117 0.060 0.000 1.196 171 I CA -1.888 59.434 61.300 0.037 0.000 1.068 171 I CB 1.876 39.902 38.000 0.043 0.000 1.291 171 I HN -0.199 nan 8.210 nan 0.000 0.530 172 P HA -0.172 nan 4.420 nan 0.000 0.217 172 P C 0.681 178.018 177.300 0.062 0.000 1.148 172 P CA 1.506 64.635 63.100 0.049 0.000 0.828 172 P CB -0.024 31.697 31.700 0.035 0.000 0.783 173 N N -1.288 117.456 118.700 0.072 0.000 2.203 173 N HA 0.044 4.783 4.740 -0.001 0.000 0.207 173 N C 1.390 176.981 175.510 0.135 0.000 1.130 173 N CA -0.306 52.795 53.050 0.085 0.000 0.861 173 N CB -0.869 37.658 38.487 0.066 0.000 1.005 173 N HN 0.101 nan 8.380 nan 0.000 0.507 174 I N 1.112 121.782 120.570 0.168 0.000 2.300 174 I HA -0.223 3.946 4.170 -0.001 0.000 0.252 174 I C 1.871 178.230 176.117 0.402 0.000 1.119 174 I CA 1.234 62.698 61.300 0.273 0.000 1.384 174 I CB 0.118 38.285 38.000 0.279 0.000 1.062 174 I HN 0.123 nan 8.210 nan 0.000 0.426 175 L N -0.278 121.111 121.223 0.276 0.000 2.313 175 L HA -0.142 4.197 4.340 -0.001 0.000 0.214 175 L C 2.578 179.628 176.870 0.299 0.000 1.119 175 L CA 1.066 56.065 54.840 0.265 0.000 0.809 175 L CB -0.696 41.405 42.059 0.070 0.000 0.933 175 L HN 0.477 nan 8.230 nan 0.000 0.449 176 S N 1.306 117.112 115.700 0.176 0.000 2.451 176 S HA -0.396 4.073 4.470 -0.001 0.000 0.272 176 S C 1.835 176.424 174.600 -0.018 0.000 1.136 176 S CA 1.706 59.949 58.200 0.070 0.000 1.209 176 S CB -0.915 62.316 63.200 0.052 0.000 1.130 176 S HN 0.436 nan 8.310 nan 0.000 0.440 177 A N 0.032 122.770 122.820 -0.136 0.000 2.261 177 A HA 0.495 4.814 4.320 -0.001 0.000 0.208 177 A C 0.312 177.421 177.584 -0.792 0.000 1.223 177 A CA -0.077 51.652 52.037 -0.513 0.000 0.833 177 A CB -0.681 17.912 19.000 -0.680 0.000 0.830 177 A HN 0.568 nan 8.150 nan 0.000 0.483 178 F N -0.682 119.289 119.950 0.035 0.000 2.564 178 F HA 0.287 4.813 4.527 -0.001 0.000 0.329 178 F C -1.692 174.112 175.800 0.007 0.000 1.458 178 F CA -2.120 55.899 58.000 0.033 0.000 1.117 178 F CB 0.958 39.949 39.000 -0.015 0.000 1.383 178 F HN 0.012 nan 8.300 nan 0.000 0.571 179 P HA -0.276 nan 4.420 nan 0.000 0.218 179 P C 1.638 178.868 177.300 -0.117 0.000 1.154 179 P CA 1.889 64.960 63.100 -0.048 0.000 0.872 179 P CB 0.128 31.749 31.700 -0.131 0.000 0.790 180 F N -0.577 119.392 119.950 0.030 0.000 2.075 180 F HA -0.115 4.411 4.527 -0.001 0.000 0.297 180 F C 2.750 178.551 175.800 0.001 0.000 1.113 180 F CA 1.199 59.202 58.000 0.004 0.000 1.218 180 F CB -1.426 37.557 39.000 -0.027 0.000 0.984 180 F HN -0.251 nan 8.300 nan 0.000 0.472 181 L N -0.253 121.083 121.223 0.190 0.000 2.081 181 L HA -0.303 4.036 4.340 -0.001 0.000 0.212 181 L C 2.446 179.349 176.870 0.056 0.000 1.080 181 L CA 1.481 56.333 54.840 0.021 0.000 0.754 181 L CB -0.772 41.170 42.059 -0.194 0.000 0.893 181 L HN 0.312 nan 8.230 nan 0.000 0.433 182 Q N -0.525 119.303 119.800 0.047 0.000 2.050 182 Q HA -0.256 4.083 4.340 -0.001 0.000 0.202 182 Q C 2.067 178.077 176.000 0.016 0.000 0.980 182 Q CA 1.536 57.350 55.803 0.018 0.000 0.840 182 Q CB -0.225 28.516 28.738 0.005 0.000 0.898 182 Q HN 0.519 nan 8.270 nan 0.000 0.424 183 E N 0.350 120.550 120.200 0.002 0.000 2.031 183 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 183 E C 1.871 178.494 176.600 0.039 0.000 0.994 183 E CA 1.068 57.463 56.400 -0.009 0.000 0.800 183 E CB -0.188 29.473 29.700 -0.065 0.000 0.752 183 E HN 0.334 nan 8.360 nan 0.000 0.447 184 Y N 1.516 121.780 120.300 -0.061 0.000 2.062 184 Y HA -0.340 4.209 4.550 -0.002 0.000 0.276 184 Y C 2.428 178.274 175.900 -0.091 0.000 1.189 184 Y CA 2.490 60.539 58.100 -0.085 0.000 1.130 184 Y CB -0.798 37.621 38.460 -0.070 0.000 0.959 184 Y HN 0.029 nan 8.280 nan 0.000 0.499 185 T N -0.169 114.403 114.554 0.031 0.000 2.720 185 T HA -0.212 4.137 4.350 -0.001 0.000 0.268 185 T C 2.031 176.675 174.700 -0.093 0.000 1.037 185 T CA 1.794 63.848 62.100 -0.076 0.000 1.144 185 T CB -0.791 68.074 68.868 -0.004 0.000 0.864 185 T HN 0.248 nan 8.240 nan 0.000 0.444 186 V N 1.768 121.649 119.914 -0.056 0.000 2.237 186 V HA -0.211 3.908 4.120 -0.001 0.000 0.245 186 V C 2.466 178.518 176.094 -0.070 0.000 1.046 186 V CA 1.670 63.941 62.300 -0.048 0.000 1.007 186 V CB -0.519 31.282 31.823 -0.035 0.000 0.638 186 V HN 0.520 nan 8.190 nan 0.000 0.445 187 K N 0.041 120.381 120.400 -0.099 0.000 2.044 187 K HA -0.201 4.118 4.320 -0.001 0.000 0.210 187 K C 2.154 178.674 176.600 -0.133 0.000 1.049 187 K CA 1.653 57.871 56.287 -0.115 0.000 0.927 187 K CB -0.575 31.836 32.500 -0.148 0.000 0.713 187 K HN 0.342 nan 8.250 nan 0.000 0.443 188 L N 1.419 122.503 121.223 -0.232 0.000 2.013 188 L HA -0.211 4.129 4.340 -0.001 0.000 0.212 188 L C 2.391 179.228 176.870 -0.055 0.000 1.073 188 L CA 1.477 56.201 54.840 -0.193 0.000 0.753 188 L CB -0.681 41.175 42.059 -0.337 0.000 0.890 188 L HN 0.204 nan 8.230 nan 0.000 0.432 189 S N -0.331 115.345 115.700 -0.040 0.000 2.500 189 S HA -0.091 4.378 4.470 -0.001 0.000 0.239 189 S C 1.439 176.055 174.600 0.027 0.000 0.989 189 S CA 0.796 59.017 58.200 0.034 0.000 0.951 189 S CB -0.427 62.805 63.200 0.052 0.000 0.759 189 S HN 0.501 nan 8.310 nan 0.000 0.523 190 N N 1.208 119.907 118.700 -0.001 0.000 2.446 190 N HA 0.136 4.875 4.740 -0.001 0.000 0.179 190 N C 0.271 175.791 175.510 0.016 0.000 1.054 190 N CA 0.275 53.327 53.050 0.004 0.000 0.905 190 N CB 0.015 38.500 38.487 -0.004 0.000 0.973 190 N HN 0.432 nan 8.380 nan 0.000 0.448 191 I N 3.511 124.095 120.570 0.024 0.000 2.742 191 I HA -0.049 4.120 4.170 -0.001 0.000 0.287 191 I C -1.146 174.993 176.117 0.036 0.000 1.186 191 I CA -1.085 60.239 61.300 0.040 0.000 1.417 191 I CB 0.279 38.315 38.000 0.060 0.000 1.377 191 I HN -0.155 nan 8.210 nan 0.000 0.556 192 P HA -0.271 nan 4.420 nan 0.000 0.217 192 P C 1.593 178.905 177.300 0.020 0.000 1.162 192 P CA 2.227 65.339 63.100 0.020 0.000 0.901 192 P CB -0.292 31.417 31.700 0.016 0.000 0.793 193 T N -1.611 112.954 114.554 0.018 0.000 2.635 193 T HA -0.210 4.139 4.350 -0.001 0.000 0.267 193 T C 1.890 176.606 174.700 0.027 0.000 1.040 193 T CA 1.632 63.738 62.100 0.010 0.000 1.156 193 T CB -1.519 67.346 68.868 -0.005 0.000 0.863 193 T HN 0.056 nan 8.240 nan 0.000 0.430 194 I N 1.654 122.247 120.570 0.037 0.000 2.142 194 I HA -0.175 3.994 4.170 -0.001 0.000 0.240 194 I C 2.933 179.100 176.117 0.083 0.000 1.078 194 I CA 1.761 63.104 61.300 0.072 0.000 1.343 194 I CB -0.500 37.568 38.000 0.113 0.000 1.046 194 I HN 0.287 nan 8.210 nan 0.000 0.405 195 K N 1.426 121.858 120.400 0.054 0.000 2.074 195 K HA -0.232 4.087 4.320 -0.001 0.000 0.209 195 K C 2.290 178.900 176.600 0.018 0.000 1.048 195 K CA 1.664 57.971 56.287 0.035 0.000 0.926 195 K CB -0.035 32.478 32.500 0.021 0.000 0.713 195 K HN 0.284 nan 8.250 nan 0.000 0.444 196 R N -0.566 119.946 120.500 0.021 0.000 2.066 196 R HA -0.117 4.222 4.340 -0.001 0.000 0.232 196 R C 2.340 178.633 176.300 -0.011 0.000 1.131 196 R CA 1.494 57.594 56.100 0.001 0.000 0.955 196 R CB -0.573 29.726 30.300 -0.001 0.000 0.851 196 R HN 0.212 nan 8.270 nan 0.000 0.432 197 F N 1.846 121.704 119.950 -0.153 0.000 2.154 197 F HA -0.158 4.369 4.527 -0.001 0.000 0.301 197 F C 1.793 177.452 175.800 -0.235 0.000 1.087 197 F CA 1.415 59.270 58.000 -0.240 0.000 1.274 197 F CB -0.086 38.681 39.000 -0.387 0.000 1.009 197 F HN -0.089 nan 8.300 nan 0.000 0.485 198 L N -0.577 120.582 121.223 -0.107 0.000 2.240 198 L HA -0.045 4.294 4.340 -0.001 0.000 0.211 198 L C 1.284 178.066 176.870 -0.147 0.000 1.106 198 L CA 0.407 55.162 54.840 -0.142 0.000 0.793 198 L CB -0.626 41.434 42.059 0.002 0.000 0.927 198 L HN 0.042 nan 8.230 nan 0.000 0.446 199 E N 0.103 120.236 120.200 -0.111 0.000 2.585 199 E HA 0.090 4.439 4.350 -0.001 0.000 0.256 199 E C -2.138 174.382 176.600 -0.133 0.000 1.383 199 E CA -1.575 54.768 56.400 -0.094 0.000 1.029 199 E CB -0.005 29.658 29.700 -0.061 0.000 1.044 199 E HN -0.043 nan 8.360 nan 0.000 0.595 200 P HA 0.133 nan 4.420 nan 0.000 0.279 200 P C -0.292 176.945 177.300 -0.104 0.000 1.252 200 P CA 0.122 63.160 63.100 -0.105 0.000 0.811 200 P CB 0.776 32.432 31.700 -0.074 0.000 1.035 201 G N 0.404 109.140 108.800 -0.106 0.000 2.221 201 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.265 201 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.265 201 G C 0.214 175.042 174.900 -0.121 0.000 1.041 201 G CA 0.357 45.400 45.100 -0.095 0.000 0.807 201 G HN 0.763 nan 8.290 nan 0.000 0.502 202 S N -1.423 114.169 115.700 -0.180 0.000 2.713 202 S HA 0.679 5.148 4.470 -0.001 0.000 0.283 202 S C 0.994 175.476 174.600 -0.196 0.000 1.161 202 S CA -0.429 57.636 58.200 -0.224 0.000 0.999 202 S CB 1.762 64.717 63.200 -0.408 0.000 1.039 202 S HN 0.232 nan 8.310 nan 0.000 0.548 203 K N -0.037 120.303 120.400 -0.101 0.000 2.487 203 K HA 0.073 4.392 4.320 -0.001 0.000 0.192 203 K C 0.375 177.017 176.600 0.070 0.000 1.027 203 K CA 0.037 56.356 56.287 0.053 0.000 1.054 203 K CB -0.121 32.437 32.500 0.097 0.000 0.824 203 K HN 0.557 nan 8.250 nan 0.000 0.510 204 K N 2.665 122.864 120.400 -0.334 0.000 2.430 204 K HA -0.055 4.264 4.320 -0.001 0.000 0.280 204 K C -0.274 176.193 176.600 -0.222 0.000 1.063 204 K CA 0.279 56.218 56.287 -0.580 0.000 1.071 204 K CB 0.437 31.969 32.500 -1.613 0.000 0.899 204 K HN -0.218 nan 8.250 nan 0.000 0.473 205 K N 4.964 125.339 120.400 -0.042 0.000 2.126 205 K HA 0.344 4.663 4.320 -0.001 0.000 0.257 205 K C -2.290 174.281 176.600 -0.048 0.000 1.007 205 K CA -1.819 54.449 56.287 -0.032 0.000 0.928 205 K CB 0.782 33.287 32.500 0.009 0.000 1.013 205 K HN 0.533 nan 8.250 nan 0.000 0.473 206 P HA 0.396 nan 4.420 nan 0.000 0.286 206 P C -2.697 174.558 177.300 -0.074 0.000 1.292 206 P CA -2.262 60.800 63.100 -0.063 0.000 0.842 206 P CB -0.146 31.512 31.700 -0.069 0.000 1.207 207 P HA 0.237 nan 4.420 nan 0.000 0.271 207 P C -2.263 174.988 177.300 -0.082 0.000 1.220 207 P CA -1.098 61.974 63.100 -0.047 0.000 0.768 207 P CB -1.300 30.391 31.700 -0.015 0.000 0.848 208 P HA 0.061 nan 4.420 nan 0.000 0.265 208 P C -0.703 176.577 177.300 -0.033 0.000 1.193 208 P CA 0.213 63.221 63.100 -0.153 0.000 0.765 208 P CB 0.234 31.856 31.700 -0.130 0.000 0.823 209 D N -0.379 120.029 120.400 0.012 0.000 2.392 209 D HA 0.150 4.789 4.640 -0.001 0.000 0.246 209 D C 1.043 177.375 176.300 0.053 0.000 1.013 209 D CA -0.813 53.202 54.000 0.025 0.000 0.993 209 D CB 0.568 41.381 40.800 0.020 0.000 1.219 209 D HN 0.225 nan 8.370 nan 0.000 0.538 210 E N 0.004 120.220 120.200 0.028 0.000 2.114 210 E HA -0.230 4.119 4.350 -0.001 0.000 0.199 210 E C 1.756 178.388 176.600 0.052 0.000 1.008 210 E CA 1.324 57.740 56.400 0.028 0.000 0.810 210 E CB -0.105 29.607 29.700 0.020 0.000 0.739 210 E HN 0.584 nan 8.360 nan 0.000 0.456 211 I N 0.305 120.911 120.570 0.059 0.000 2.113 211 I HA -0.281 3.889 4.170 -0.001 0.000 0.238 211 I C 2.477 178.647 176.117 0.089 0.000 1.070 211 I CA 1.405 62.743 61.300 0.064 0.000 1.332 211 I CB -1.151 36.882 38.000 0.055 0.000 1.044 211 I HN 0.208 nan 8.210 nan 0.000 0.402 212 Y N 1.074 121.361 120.300 -0.022 0.000 2.102 212 Y HA -0.320 4.229 4.550 -0.002 0.000 0.280 212 Y C 2.507 178.410 175.900 0.004 0.000 1.178 212 Y CA 2.019 60.108 58.100 -0.020 0.000 1.146 212 Y CB -0.694 37.747 38.460 -0.032 0.000 0.968 212 Y HN -0.015 nan 8.280 nan 0.000 0.504 213 V N 0.534 120.428 119.914 -0.034 0.000 2.255 213 V HA -0.339 3.780 4.120 -0.001 0.000 0.247 213 V C 2.531 178.653 176.094 0.047 0.000 1.051 213 V CA 2.285 64.488 62.300 -0.163 0.000 1.018 213 V CB -0.790 30.952 31.823 -0.135 0.000 0.641 213 V HN 0.263 nan 8.190 nan 0.000 0.445 214 R N 0.588 121.174 120.500 0.144 0.000 2.115 214 R HA -0.181 4.159 4.340 -0.001 0.000 0.239 214 R C 2.398 178.768 176.300 0.116 0.000 1.133 214 R CA 2.630 58.845 56.100 0.193 0.000 0.935 214 R CB -1.533 28.822 30.300 0.091 0.000 0.853 214 R HN 0.548 nan 8.270 nan 0.000 0.433 215 T N -0.029 114.526 114.554 0.002 0.000 2.699 215 T HA -0.134 4.215 4.350 -0.001 0.000 0.268 215 T C 1.837 176.477 174.700 -0.099 0.000 1.036 215 T CA 1.590 63.656 62.100 -0.057 0.000 1.147 215 T CB -0.339 68.472 68.868 -0.094 0.000 0.862 215 T HN 0.027 nan 8.240 nan 0.000 0.446 216 V N 0.054 119.853 119.914 -0.193 0.000 2.358 216 V HA -0.146 3.973 4.120 -0.001 0.000 0.246 216 V C 2.103 178.236 176.094 0.065 0.000 1.047 216 V CA 1.498 63.713 62.300 -0.142 0.000 1.035 216 V CB -0.657 30.950 31.823 -0.361 0.000 0.658 216 V HN 0.490 nan 8.190 nan 0.000 0.452 217 Y N 1.016 121.366 120.300 0.084 0.000 2.274 217 Y HA -0.175 4.374 4.550 -0.001 0.000 0.290 217 Y C 2.289 178.203 175.900 0.023 0.000 1.145 217 Y CA 1.687 59.838 58.100 0.085 0.000 1.203 217 Y CB -0.840 37.665 38.460 0.075 0.000 0.984 217 Y HN 0.432 nan 8.280 nan 0.000 0.533 218 N N -0.178 118.599 118.700 0.129 0.000 2.135 218 N HA -0.125 4.614 4.740 -0.001 0.000 0.186 218 N C 1.650 177.086 175.510 -0.124 0.000 1.027 218 N CA 1.253 54.308 53.050 0.008 0.000 0.849 218 N CB -0.222 38.259 38.487 -0.010 0.000 1.002 218 N HN 0.209 nan 8.380 nan 0.000 0.425 219 I N 0.229 120.633 120.570 -0.276 0.000 2.454 219 I HA -0.154 4.015 4.170 -0.001 0.000 0.254 219 I C 0.030 175.643 176.117 -0.840 0.000 1.156 219 I CA 1.090 61.989 61.300 -0.668 0.000 1.433 219 I CB -0.242 37.113 38.000 -1.075 0.000 1.082 219 I HN 0.013 nan 8.210 nan 0.000 0.432 220 F N 0.000 119.891 119.950 -0.099 0.000 2.286 220 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 220 F CA 0.000 57.950 58.000 -0.083 0.000 1.383 220 F CB 0.000 38.935 39.000 -0.108 0.000 1.145 220 F HN 0.000 nan 8.300 nan 0.000 0.574