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_G 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 -1.244 176.107 177.300 0.086 0.000 1.193 5 P CA -0.004 63.156 63.100 0.100 0.000 0.765 5 P CB 0.669 32.429 31.700 0.101 0.000 0.823 6 K N 2.953 123.364 120.400 0.018 0.000 2.307 6 K HA 0.404 4.723 4.320 -0.002 0.000 0.263 6 K C -1.206 175.303 176.600 -0.151 0.000 0.973 6 K CA -0.780 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 5.009 126.095 121.223 -0.229 0.000 2.272 7 L HA 0.288 4.626 4.340 -0.002 0.000 0.289 7 L C -0.257 176.406 176.870 -0.346 0.000 1.032 7 L CA -0.247 54.465 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 4.364 123.470 119.070 0.060 0.000 2.519 8 H HA 0.513 5.068 4.556 -0.002 0.000 0.316 8 H C -1.238 174.298 175.328 0.345 0.000 1.065 8 H CA -0.270 55.861 56.048 0.138 0.000 1.264 8 H CB 1.437 31.260 29.762 0.102 0.000 1.413 8 H HN 0.517 nan 8.280 nan 0.000 0.465 9 Y N 2.142 122.601 120.300 0.265 0.000 2.879 9 Y HA 0.054 4.602 4.550 -0.002 0.000 0.385 9 Y C -2.780 173.378 175.900 0.430 0.000 1.153 9 Y CA -1.536 56.753 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 0.068 nan 4.420 nan 0.000 0.271 10 P C -0.863 176.605 177.300 0.280 0.000 1.233 10 P CA 0.083 63.270 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 0.891 119.527 118.700 -0.107 0.000 2.482 11 N HA 0.384 5.123 4.740 -0.002 0.000 0.242 11 N C -0.226 175.209 175.510 -0.125 0.000 1.100 11 N CA 0.319 52.979 53.050 -0.650 0.000 0.946 11 N CB -0.771 36.888 38.487 -1.380 0.000 1.227 11 N HN 0.575 nan 8.380 nan 0.000 0.508 12 G N 2.222 111.032 108.800 0.017 0.000 2.349 12 G HA2 0.150 4.109 3.960 -0.002 0.000 0.294 12 G HA3 0.150 4.109 3.960 -0.002 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 4.564 4.340 -0.002 0.000 0.228 13 R C 2.222 178.641 176.300 0.199 0.000 1.140 13 R CA 2.314 58.430 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 1.534 nan 8.270 nan 0.000 0.430 14 G N 0.184 109.151 108.800 0.278 0.000 2.627 14 G HA2 -0.403 3.556 3.960 -0.002 0.000 0.312 14 G HA3 -0.403 3.556 3.960 -0.002 0.000 0.312 14 G C 0.443 175.485 174.900 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 -0.758 119.856 120.500 0.191 0.000 2.254 15 R HA 0.215 4.554 4.340 -0.002 0.000 0.195 15 R C 2.537 178.727 176.300 -0.183 0.000 0.957 15 R CA 0.973 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 1.423 120.726 119.600 -0.495 0.000 2.460 16 M HA -0.075 4.403 4.480 -0.002 0.000 0.263 16 M C 1.664 177.864 176.300 -0.167 0.000 1.071 16 M CA 1.438 56.438 55.300 -0.500 0.000 1.096 16 M CB 0.013 32.063 32.600 -0.917 0.000 1.408 16 M HN -0.117 nan 8.290 nan 0.000 0.463 17 E N -0.277 119.910 120.200 -0.022 0.000 2.097 17 E HA -0.163 4.186 4.350 -0.002 0.000 0.196 17 E C 1.745 178.493 176.600 0.246 0.000 1.000 17 E CA 2.060 58.559 56.400 0.163 0.000 0.804 17 E CB -0.239 29.606 29.700 0.241 0.000 0.740 17 E HN 0.629 nan 8.360 nan 0.000 0.454 18 S N -0.728 115.038 115.700 0.110 0.000 2.442 18 S HA -0.114 4.354 4.470 -0.002 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 -0.186 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 2.358 122.243 119.914 -0.048 0.000 2.323 19 V HA -0.136 3.983 4.120 -0.002 0.000 0.244 19 V C 2.546 178.515 176.094 -0.208 0.000 1.041 19 V CA 1.545 63.762 62.300 -0.138 0.000 1.025 19 V CB -0.680 31.020 31.823 -0.204 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 2.096 20 R HA -0.237 4.102 4.340 -0.002 0.000 0.240 20 R C 2.149 178.272 176.300 -0.295 0.000 1.139 20 R CA 2.295 58.277 56.100 -0.197 0.000 0.952 20 R CB -0.527 29.864 30.300 0.151 0.000 0.854 20 R HN 0.517 nan 8.270 nan 0.000 0.436 21 W N 0.420 121.503 121.300 -0.361 0.000 2.317 21 W HA -0.221 4.438 4.660 -0.002 0.000 0.318 21 W C 2.279 178.534 176.519 -0.439 0.000 1.227 21 W CA 1.312 58.312 57.345 -0.575 0.000 1.269 21 W CB -0.558 28.735 29.460 -0.277 0.000 1.155 21 W HN -0.156 nan 8.180 nan 0.000 0.484 22 V N 0.317 120.218 119.914 -0.023 0.000 2.358 22 V HA -0.307 3.812 4.120 -0.002 0.000 0.246 22 V C 2.140 178.141 176.094 -0.154 0.000 1.047 22 V CA 1.631 63.881 62.300 -0.083 0.000 1.035 22 V CB -1.081 30.690 31.823 -0.087 0.000 0.658 22 V HN 0.187 nan 8.190 nan 0.000 0.452 23 L N 0.083 121.211 121.223 -0.159 0.000 1.990 23 L HA -0.250 4.089 4.340 -0.002 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 -0.836 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 -0.002 0.000 0.217 24 A C 2.489 179.971 177.584 -0.170 0.000 1.186 24 A CA 2.034 53.964 52.037 -0.177 0.000 0.624 24 A CB -0.830 17.812 19.000 -0.596 0.000 0.822 24 A HN 0.458 nan 8.150 nan 0.000 0.444 25 A N -0.388 122.314 122.820 -0.196 0.000 1.933 25 A HA 0.207 4.526 4.320 -0.002 0.000 0.218 25 A C 2.338 179.876 177.584 -0.078 0.000 1.175 25 A CA 1.847 53.826 52.037 -0.097 0.000 0.628 25 A CB -0.858 18.119 19.000 -0.039 0.000 0.814 25 A HN 1.165 nan 8.150 nan 0.000 0.444 26 A N -1.333 121.410 122.820 -0.127 0.000 2.239 26 A HA 0.374 4.692 4.320 -0.002 0.000 0.209 26 A C 1.791 179.328 177.584 -0.078 0.000 1.171 26 A CA 1.195 53.138 52.037 -0.157 0.000 0.768 26 A CB -1.226 17.508 19.000 -0.442 0.000 0.790 26 A HN 1.909 nan 8.150 nan 0.000 0.478 27 G N -1.061 107.704 108.800 -0.058 0.000 2.249 27 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.273 27 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.273 27 G C 0.030 174.928 174.900 -0.003 0.000 1.036 27 G CA 0.357 45.444 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 4.502 4.120 -0.002 0.000 0.279 28 V C 0.678 176.822 176.094 0.083 0.000 1.029 28 V CA -0.669 61.660 62.300 0.047 0.000 0.870 28 V CB 1.631 33.472 31.823 0.030 0.000 0.984 28 V HN 0.444 nan 8.190 nan 0.000 0.451 29 E N 3.936 124.152 120.200 0.026 0.000 2.343 29 E HA 0.602 4.950 4.350 -0.002 0.000 0.269 29 E C -0.929 175.687 176.600 0.028 0.000 1.047 29 E CA -0.159 56.191 56.400 -0.084 0.000 0.874 29 E CB 1.158 30.799 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 5.051 4.527 -0.002 0.000 0.316 30 F C -1.069 174.702 175.800 -0.048 0.000 1.155 30 F CA -1.151 56.831 58.000 -0.030 0.000 0.937 30 F CB 1.149 40.131 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 -0.002 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 2.584 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 0.303 120.416 120.200 -0.145 0.000 2.292 32 E HA 0.309 4.658 4.350 -0.002 0.000 0.272 32 E C -1.090 175.138 176.600 -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 32.262 29.700 -0.587 0.000 1.201 32 E HN 0.252 nan 8.360 nan 0.000 0.425 33 E N 2.829 122.656 120.200 -0.620 0.000 2.186 33 E HA 0.236 4.584 4.350 -0.002 0.000 0.255 33 E C -1.243 175.213 176.600 -0.240 0.000 0.881 33 E CA -0.577 55.575 56.400 -0.414 0.000 0.752 33 E CB 0.785 30.296 29.700 -0.316 0.000 1.176 33 E HN 0.264 nan 8.360 nan 0.000 0.421 34 F N 3.350 123.339 119.950 0.065 0.000 2.427 34 F HA 0.251 4.777 4.527 -0.003 0.000 0.352 34 F C 0.577 176.423 175.800 0.077 0.000 1.100 34 F CA -0.518 57.536 58.000 0.091 0.000 1.191 34 F CB 0.450 39.500 39.000 0.083 0.000 1.128 34 F HN 0.284 nan 8.300 nan 0.000 0.533 35 L N 3.990 125.404 121.223 0.318 0.000 2.349 35 L HA 0.285 4.624 4.340 -0.002 0.000 0.275 35 L C 0.532 177.443 176.870 0.068 0.000 1.115 35 L CA 0.124 55.042 54.840 0.129 0.000 0.820 35 L CB 0.834 42.909 42.059 0.027 0.000 1.135 35 L HN 0.691 nan 8.230 nan 0.000 0.445 36 E N 0.002 120.210 120.200 0.013 0.000 2.536 36 E HA 0.161 4.510 4.350 -0.002 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 0.010 114.496 114.554 -0.114 0.000 2.900 37 T HA 0.202 4.551 4.350 -0.002 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 1.071 121.291 120.400 -0.300 0.000 2.044 38 K HA -0.206 4.112 4.320 -0.002 0.000 0.210 38 K C 2.041 178.354 176.600 -0.479 0.000 1.049 38 K CA 1.850 57.857 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 4.091 4.350 -0.002 0.000 0.192 39 E C 1.913 178.524 176.600 0.019 0.000 0.991 39 E CA 1.719 58.135 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 0.303 120.085 119.800 -0.031 0.000 2.181 40 Q HA -0.191 4.148 4.340 -0.002 0.000 0.205 40 Q C 2.342 178.336 176.000 -0.010 0.000 0.980 40 Q CA 1.168 56.971 55.803 -0.000 0.000 0.862 40 Q CB -0.300 28.440 28.738 0.004 0.000 0.905 40 Q HN 0.233 nan 8.270 nan 0.000 0.429 41 L N -0.034 121.120 121.223 -0.116 0.000 2.017 41 L HA -0.171 4.167 4.340 -0.002 0.000 0.208 41 L C 1.965 178.823 176.870 -0.019 0.000 1.073 41 L CA 1.797 56.555 54.840 -0.137 0.000 0.745 41 L CB -0.851 40.987 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 4.251 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 1.992 60.092 58.100 -0.000 0.000 1.163 42 Y CB -0.877 37.579 38.460 -0.007 0.000 0.974 42 Y HN 0.345 nan 8.280 nan 0.000 0.511 43 K N -0.975 119.545 120.400 0.200 0.000 2.211 43 K HA -0.141 4.178 4.320 -0.002 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 -0.441 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 2.404 123.720 121.223 0.156 0.000 2.027 44 L HA -0.169 4.170 4.340 -0.002 0.000 0.206 44 L C 2.377 179.368 176.870 0.202 0.000 1.074 44 L CA 1.740 56.698 54.840 0.198 0.000 0.745 44 L CB -0.614 41.485 42.059 0.066 0.000 0.898 44 L HN 0.243 nan 8.230 nan 0.000 0.433 45 Q N -1.408 118.474 119.800 0.137 0.000 2.049 45 Q HA -0.236 4.103 4.340 -0.002 0.000 0.198 45 Q C 1.786 177.809 176.000 0.038 0.000 0.971 45 Q CA 1.615 57.477 55.803 0.098 0.000 0.833 45 Q CB -0.722 28.103 28.738 0.144 0.000 0.896 45 Q HN 0.486 nan 8.270 nan 0.000 0.434 46 D N 1.350 121.790 120.400 0.067 0.000 2.133 46 D HA -0.143 4.495 4.640 -0.002 0.000 0.195 46 D C 1.959 178.212 176.300 -0.078 0.000 0.997 46 D CA 1.743 55.746 54.000 0.004 0.000 0.840 46 D CB -0.487 40.325 40.800 0.021 0.000 0.947 46 D HN 0.382 nan 8.370 nan 0.000 0.452 47 G N -1.110 107.621 108.800 -0.116 0.000 2.679 47 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.212 47 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.212 47 G C 0.375 174.850 174.900 -0.708 0.000 1.137 47 G CA 0.598 45.462 45.100 -0.393 0.000 0.787 47 G HN 0.309 nan 8.290 nan 0.000 0.534 48 N N -0.560 117.867 118.700 -0.456 0.000 2.861 48 N HA -0.117 4.622 4.740 -0.002 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 -1.561 36.785 38.487 -0.236 0.000 1.052 48 N HN 0.539 nan 8.380 nan 0.000 0.555 49 H N -0.634 118.402 119.070 -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 56.425 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 2.558 123.816 121.223 0.058 0.000 2.270 50 L HA 0.060 4.399 4.340 -0.002 0.000 0.286 50 L C 1.447 178.296 176.870 -0.034 0.000 1.059 50 L CA -0.396 54.463 54.840 0.031 0.000 0.839 50 L CB 1.444 43.547 42.059 0.074 0.000 1.221 50 L HN 0.049 nan 8.230 nan 0.000 0.431 51 L N 3.697 124.844 121.223 -0.126 0.000 2.064 51 L HA -0.227 4.111 4.340 -0.002 0.000 0.216 51 L C 1.016 177.633 176.870 -0.422 0.000 1.077 51 L CA 2.389 57.019 54.840 -0.351 0.000 0.766 51 L CB -0.252 41.480 42.059 -0.545 0.000 0.890 51 L HN 0.474 nan 8.230 nan 0.000 0.435 52 F N -1.246 118.720 119.950 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 -0.552 57.464 58.000 0.027 0.000 1.234 52 F CB 0.143 39.155 39.000 0.021 0.000 1.016 52 F HN -0.041 nan 8.300 nan 0.000 0.510 53 Q N -0.304 119.601 119.800 0.175 0.000 2.429 53 Q HA -0.200 4.139 4.340 -0.002 0.000 0.232 53 Q C -0.433 175.663 176.000 0.160 0.000 0.724 53 Q CA 0.863 56.755 55.803 0.149 0.000 1.287 53 Q CB -1.988 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 -1.056 118.844 119.800 0.167 0.000 2.553 54 Q HA 0.809 5.147 4.340 -0.002 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 2.277 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 4.760 4.120 -0.002 0.000 0.310 55 V C -2.539 173.735 176.094 0.300 0.000 1.053 55 V CA -2.505 59.970 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 0.135 63.337 63.100 0.172 0.000 0.771 56 P CB 0.342 32.028 31.700 -0.024 0.000 0.858 57 M N 3.327 123.036 119.600 0.181 0.000 2.393 57 M HA 0.424 4.903 4.480 -0.002 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 2.276 34.940 32.600 0.108 0.000 1.659 57 M HN -0.000 nan 8.290 nan 0.000 0.445 58 V N 4.278 124.249 119.914 0.094 0.000 2.623 58 V HA 0.359 4.478 4.120 -0.002 0.000 0.304 58 V C -0.698 175.429 176.094 0.054 0.000 1.054 58 V CA -0.761 61.581 62.300 0.069 0.000 0.882 58 V CB 2.298 34.115 31.823 -0.009 0.000 1.002 58 V HN 0.795 nan 8.190 nan 0.000 0.424 59 E N 5.683 125.933 120.200 0.084 0.000 2.105 59 E HA 0.544 4.892 4.350 -0.002 0.000 0.285 59 E C -0.810 175.813 176.600 0.038 0.000 1.055 59 E CA -0.132 56.302 56.400 0.057 0.000 0.843 59 E CB 1.978 31.730 29.700 0.085 0.000 1.067 59 E HN 0.428 nan 8.360 nan 0.000 0.398 60 I N 2.612 123.190 120.570 0.013 0.000 2.722 60 I HA 0.061 4.229 4.170 -0.002 0.000 0.292 60 I C -1.131 175.001 176.117 0.024 0.000 1.267 60 I CA -0.433 60.894 61.300 0.046 0.000 1.036 60 I CB 1.934 39.980 38.000 0.077 0.000 1.281 60 I HN 0.445 nan 8.210 nan 0.000 0.423 61 D N 5.373 125.823 120.400 0.083 0.000 2.751 61 D HA -0.185 4.453 4.640 -0.002 0.000 0.233 61 D C 0.970 177.287 176.300 0.027 0.000 1.149 61 D CA 1.702 55.753 54.000 0.084 0.000 0.682 61 D CB -1.237 39.675 40.800 0.186 0.000 1.068 61 D HN 1.191 nan 8.370 nan 0.000 0.429 62 G N -1.290 107.521 108.800 0.019 0.000 2.179 62 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.257 62 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.257 62 G C 0.299 175.189 174.900 -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 -0.002 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 -0.163 0.000 1.719 63 M HN -0.050 nan 8.290 nan 0.000 0.479 64 K N 2.560 122.929 120.400 -0.053 0.000 2.484 64 K HA 0.488 4.806 4.320 -0.002 0.000 0.226 64 K C -1.419 175.155 176.600 -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 -0.001 0.000 1.412 64 K HN 0.547 nan 8.250 nan 0.000 0.492 65 L N 2.542 123.734 121.223 -0.052 0.000 2.397 65 L HA 0.344 4.683 4.340 -0.002 0.000 0.271 65 L C 0.466 177.335 176.870 -0.003 0.000 1.148 65 L CA -0.788 54.021 54.840 -0.052 0.000 0.825 65 L CB 0.458 42.463 42.059 -0.090 0.000 1.117 65 L HN 0.200 nan 8.230 nan 0.000 0.456 66 V N -0.127 119.793 119.914 0.011 0.000 3.001 66 V HA 0.623 4.741 4.120 -0.002 0.000 0.314 66 V C -0.948 175.191 176.094 0.076 0.000 1.099 66 V CA -0.784 61.551 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 1.108 120.956 119.800 0.079 0.000 2.238 67 Q HA -0.120 4.219 4.340 -0.002 0.000 0.293 67 Q C 0.857 176.855 176.000 -0.003 0.000 1.068 67 Q CA 0.805 56.640 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 1.245 nan 8.270 nan 0.000 0.319 68 T N 1.224 115.764 114.554 -0.023 0.000 2.624 68 T HA -0.253 4.096 4.350 -0.002 0.000 0.268 68 T C 1.698 176.330 174.700 -0.114 0.000 1.041 68 T CA 1.945 64.008 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 1.045 121.459 120.500 -0.145 0.000 2.105 69 R HA -0.046 4.293 4.340 -0.002 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 1.044 116.618 115.700 -0.210 0.000 2.368 70 S HA -0.100 4.368 4.470 -0.002 0.000 0.225 70 S C 2.005 176.618 174.600 0.021 0.000 1.030 70 S CA 1.139 59.306 58.200 -0.056 0.000 0.999 70 S CB -0.146 63.077 63.200 0.039 0.000 0.844 70 S HN 0.199 nan 8.310 nan 0.000 0.459 71 I N 1.320 121.888 120.570 -0.004 0.000 2.163 71 I HA -0.175 3.993 4.170 -0.002 0.000 0.240 71 I C 2.030 178.202 176.117 0.091 0.000 1.081 71 I CA 1.058 62.391 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 -0.228 120.985 121.223 -0.017 0.000 2.079 72 L HA -0.264 4.075 4.340 -0.002 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 -1.082 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 4.335 4.556 -0.002 0.000 0.299 73 H C 2.079 177.584 175.328 0.294 0.000 1.090 73 H CA 1.381 57.607 56.048 0.296 0.000 1.332 73 H CB -0.048 29.942 29.762 0.380 0.000 1.386 73 H HN 0.268 nan 8.280 nan 0.000 0.516 74 Y N 1.681 122.129 120.300 0.245 0.000 2.070 74 Y HA -0.248 4.300 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 1.566 59.772 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 0.465 121.108 120.570 0.121 0.000 2.194 75 I HA -0.413 3.755 4.170 -0.002 0.000 0.246 75 I C 2.678 178.833 176.117 0.062 0.000 1.093 75 I CA 1.413 62.735 61.300 0.037 0.000 1.355 75 I CB -0.955 37.070 38.000 0.042 0.000 1.046 75 I HN 0.400 nan 8.210 nan 0.000 0.413 76 A N 0.402 123.260 122.820 0.063 0.000 1.883 76 A HA -0.271 4.048 4.320 -0.002 0.000 0.217 76 A C 2.041 179.709 177.584 0.140 0.000 1.186 76 A CA 2.235 54.305 52.037 0.055 0.000 0.624 76 A CB -0.630 18.326 19.000 -0.074 0.000 0.822 76 A HN 0.357 nan 8.150 nan 0.000 0.444 77 D N -0.598 119.905 120.400 0.171 0.000 2.178 77 D HA -0.073 4.565 4.640 -0.002 0.000 0.202 77 D C 1.650 177.907 176.300 -0.071 0.000 0.974 77 D CA 0.834 54.885 54.000 0.086 0.000 0.841 77 D CB -0.070 40.770 40.800 0.067 0.000 0.953 77 D HN 0.152 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 4.270 4.320 -0.002 0.000 0.199 78 K C 0.316 176.723 176.600 -0.323 0.000 1.045 78 K CA 0.619 56.728 56.287 -0.296 0.000 0.962 78 K CB -0.091 32.169 32.500 -0.400 0.000 0.759 78 K HN 0.332 nan 8.250 nan 0.000 0.469 79 H N -0.643 118.372 119.070 -0.091 0.000 2.767 79 H HA 0.228 4.782 4.556 -0.002 0.000 0.235 79 H C -0.458 174.845 175.328 -0.043 0.000 1.256 79 H CA -0.489 55.524 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 1.325 120.062 118.700 0.062 0.000 2.735 80 N HA -0.186 4.552 4.740 -0.002 0.000 0.248 80 N C -0.237 175.288 175.510 0.025 0.000 1.083 80 N CA 0.240 53.312 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 -0.603 120.642 121.223 0.036 0.000 2.693 81 L HA 0.190 4.529 4.340 -0.002 0.000 0.235 81 L C 0.755 177.592 176.870 -0.055 0.000 1.127 81 L CA -0.079 54.743 54.840 -0.031 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 1.123 121.064 119.950 -0.015 0.000 2.647 82 F HA 0.481 5.007 4.527 -0.002 0.000 0.300 82 F C 1.279 177.057 175.800 -0.036 0.000 1.106 82 F CA -0.291 57.695 58.000 -0.022 0.000 1.313 82 F CB -0.049 38.933 39.000 -0.030 0.000 1.007 82 F HN 0.082 nan 8.300 nan 0.000 0.536 83 G N 1.250 110.152 108.800 0.170 0.000 2.681 83 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.220 83 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.220 83 G C 0.504 175.435 174.900 0.051 0.000 1.353 83 G CA -0.154 45.005 45.100 0.098 0.000 0.872 83 G HN 0.207 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 -0.002 0.000 0.206 84 K C 0.448 177.039 176.600 -0.015 0.000 1.122 84 K CA 0.559 56.844 56.287 -0.003 0.000 1.045 84 K CB 0.927 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 -1.581 117.109 118.700 -0.017 0.000 3.261 85 N HA 0.023 4.762 4.740 -0.002 0.000 0.248 85 N C 0.160 175.641 175.510 -0.049 0.000 1.498 85 N CA -0.744 52.285 53.050 -0.034 0.000 0.884 85 N CB 0.211 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 0.123 121.311 121.223 -0.057 0.000 2.012 86 L HA 0.057 4.396 4.340 -0.002 0.000 0.210 86 L C 1.694 178.532 176.870 -0.053 0.000 1.073 86 L CA 1.946 56.744 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 0.616 nan 8.230 nan 0.000 0.431 87 K N 0.056 120.435 120.400 -0.034 0.000 2.032 87 K HA -0.159 4.159 4.320 -0.002 0.000 0.209 87 K C 2.007 178.594 176.600 -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 0.392 120.587 120.200 -0.007 0.000 2.012 88 E HA -0.208 4.140 4.350 -0.002 0.000 0.197 88 E C 2.290 178.903 176.600 0.021 0.000 1.007 88 E CA 1.134 57.542 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 -0.002 0.000 0.248 89 R C 2.405 178.730 176.300 0.042 0.000 1.143 89 R CA 2.244 58.375 56.100 0.052 0.000 0.957 89 R CB -0.381 29.826 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 4.203 4.350 -0.002 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 0.387 121.499 121.223 -0.185 0.000 2.005 91 L HA -0.012 4.326 4.340 -0.002 0.000 0.207 91 L C 2.568 179.008 176.870 -0.716 0.000 1.072 91 L CA 1.097 55.629 54.840 -0.513 0.000 0.744 91 L CB -0.625 41.173 42.059 -0.436 0.000 0.895 91 L HN 0.237 nan 8.230 nan 0.000 0.433 92 I N 0.092 120.490 120.570 -0.286 0.000 2.194 92 I HA -0.350 3.818 4.170 -0.002 0.000 0.246 92 I C 2.320 178.425 176.117 -0.019 0.000 1.093 92 I CA 1.698 62.940 61.300 -0.096 0.000 1.355 92 I CB -0.706 37.330 38.000 0.059 0.000 1.046 92 I HN 0.402 nan 8.210 nan 0.000 0.413 93 D N 1.208 121.655 120.400 0.077 0.000 2.087 93 D HA -0.205 4.433 4.640 -0.002 0.000 0.192 93 D C 2.317 178.673 176.300 0.094 0.000 0.993 93 D CA 1.742 55.826 54.000 0.140 0.000 0.828 93 D CB -0.132 40.754 40.800 0.145 0.000 0.968 93 D HN 0.194 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 -0.002 0.000 0.261 94 M C 2.130 178.595 176.300 0.274 0.000 1.066 94 M CA 1.092 56.447 55.300 0.093 0.000 1.107 94 M CB -0.324 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 -0.225 120.191 120.300 0.193 0.000 2.165 95 Y HA -0.172 4.376 4.550 -0.002 0.000 0.286 95 Y C 2.546 178.574 175.900 0.214 0.000 1.155 95 Y CA 0.836 59.108 58.100 0.288 0.000 1.164 95 Y CB -1.596 37.037 38.460 0.287 0.000 0.978 95 Y HN 0.002 nan 8.280 nan 0.000 0.513 96 V N 0.166 120.259 119.914 0.299 0.000 2.261 96 V HA -0.249 3.869 4.120 -0.002 0.000 0.246 96 V C 2.378 178.559 176.094 0.144 0.000 1.047 96 V CA 2.053 64.450 62.300 0.161 0.000 1.015 96 V CB -0.511 31.368 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 0.166 0.000 2.058 97 E HA -0.185 4.164 4.350 -0.002 0.000 0.194 97 E C 2.368 179.051 176.600 0.137 0.000 0.997 97 E CA 1.641 58.123 56.400 0.136 0.000 0.801 97 E CB -1.091 28.693 29.700 0.139 0.000 0.746 97 E HN 0.594 nan 8.360 nan 0.000 0.450 98 G N 0.553 109.483 108.800 0.216 0.000 2.446 98 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.217 98 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.217 98 G C 1.709 176.660 174.900 0.085 0.000 1.168 98 G CA 1.712 46.980 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 4.331 4.350 -0.002 0.000 0.267 99 T C 2.370 176.978 174.700 -0.154 0.000 1.039 99 T CA 0.754 62.800 62.100 -0.090 0.000 1.142 99 T CB -0.222 68.637 68.868 -0.014 0.000 0.866 99 T HN 0.126 nan 8.240 nan 0.000 0.444 100 L N 0.993 122.178 121.223 -0.063 0.000 2.129 100 L HA -0.176 4.162 4.340 -0.002 0.000 0.212 100 L C 2.314 179.141 176.870 -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 -0.002 0.000 0.202 101 D C 1.971 178.193 176.300 -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 40.840 40.800 0.036 0.000 0.953 101 D HN 0.186 nan 8.370 nan 0.000 0.478 102 L N 0.226 121.256 121.223 -0.321 0.000 2.095 102 L HA 0.009 4.348 4.340 -0.002 0.000 0.204 102 L C 1.946 178.706 176.870 -0.184 0.000 1.080 102 L CA 1.009 55.642 54.840 -0.345 0.000 0.759 102 L CB -0.570 41.074 42.059 -0.693 0.000 0.914 102 L HN -0.039 nan 8.230 nan 0.000 0.439 103 L N 0.060 121.185 121.223 -0.164 0.000 2.189 103 L HA -0.222 4.116 4.340 -0.002 0.000 0.214 103 L C 2.378 179.222 176.870 -0.043 0.000 1.097 103 L CA 1.870 56.652 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 -0.367 119.810 120.200 -0.039 0.000 2.085 104 E HA -0.221 4.127 4.350 -0.002 0.000 0.194 104 E C 2.141 178.761 176.600 0.033 0.000 0.994 104 E CA 1.594 57.995 56.400 0.001 0.000 0.801 104 E CB -0.389 29.309 29.700 -0.004 0.000 0.743 104 E HN 0.592 nan 8.360 nan 0.000 0.453 105 L N -0.124 121.110 121.223 0.018 0.000 2.127 105 L HA -0.209 4.130 4.340 -0.002 0.000 0.211 105 L C 2.451 179.375 176.870 0.091 0.000 1.089 105 L CA 0.940 55.811 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 0.239 nan 8.230 nan 0.000 0.434 106 L N -0.520 120.732 121.223 0.048 0.000 2.044 106 L HA -0.189 4.150 4.340 -0.002 0.000 0.205 106 L C 2.530 179.484 176.870 0.140 0.000 1.075 106 L CA 1.063 55.938 54.840 0.059 0.000 0.747 106 L CB -0.281 41.782 42.059 0.007 0.000 0.903 106 L HN 0.194 nan 8.230 nan 0.000 0.435 107 I N -0.264 120.378 120.570 0.121 0.000 2.264 107 I HA -0.322 3.846 4.170 -0.002 0.000 0.248 107 I C 2.387 178.650 176.117 0.244 0.000 1.111 107 I CA 1.641 63.040 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 -0.002 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 2.779 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 -0.145 nan 4.420 nan 0.000 0.220 110 P C 0.628 177.666 177.300 -0.437 0.000 1.144 110 P CA 1.339 64.276 63.100 -0.271 0.000 0.800 110 P CB -0.536 30.922 31.700 -0.404 0.000 0.772 111 F N -1.254 118.688 119.950 -0.013 0.000 2.660 111 F HA 0.212 4.738 4.527 -0.002 0.000 0.297 111 F C 1.237 177.053 175.800 0.025 0.000 1.132 111 F CA -0.288 57.733 58.000 0.034 0.000 1.372 111 F CB -0.294 38.708 39.000 0.003 0.000 1.003 111 F HN -0.196 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 0.366 4.705 4.340 -0.002 0.000 0.265 112 L C 0.055 176.914 176.870 -0.018 0.000 1.089 112 L CA -1.223 53.610 54.840 -0.011 0.000 0.802 112 L CB 1.086 43.059 42.059 -0.144 0.000 1.180 112 L HN -0.131 nan 8.230 nan 0.000 0.454 113 K N 2.748 123.148 120.400 -0.001 0.000 2.278 113 K HA 0.147 4.466 4.320 -0.002 0.000 0.289 113 K C -1.660 174.928 176.600 -0.020 0.000 1.080 113 K CA -1.764 54.522 56.287 -0.001 0.000 0.934 113 K CB -0.038 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 0.793 178.088 177.300 -0.007 0.000 1.143 114 P CA 1.879 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 -0.851 119.548 120.400 -0.001 0.000 2.117 115 D HA -0.164 4.474 4.640 -0.002 0.000 0.198 115 D C 1.322 177.630 176.300 0.015 0.000 0.982 115 D CA 1.572 55.578 54.000 0.009 0.000 0.828 115 D CB -0.857 39.948 40.800 0.008 0.000 0.967 115 D HN 0.070 nan 8.370 nan 0.000 0.464 116 D N -0.105 120.299 120.400 0.008 0.000 2.277 116 D HA -0.067 4.571 4.640 -0.002 0.000 0.208 116 D C 2.086 178.400 176.300 0.023 0.000 0.962 116 D CA 0.375 54.384 54.000 0.016 0.000 0.865 116 D CB -0.233 40.574 40.800 0.012 0.000 0.939 116 D HN 0.463 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 -0.236 4.103 4.340 -0.002 0.000 0.204 117 Q C 1.974 178.094 176.000 0.199 0.000 0.981 117 Q CA 1.222 57.022 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 0.907 120.773 119.800 0.111 0.000 2.049 118 Q HA -0.137 4.202 4.340 -0.002 0.000 0.198 118 Q C 1.977 178.029 176.000 0.087 0.000 0.971 118 Q CA 1.206 57.070 55.803 0.103 0.000 0.833 118 Q CB -0.032 28.747 28.738 0.067 0.000 0.896 118 Q HN -0.005 nan 8.270 nan 0.000 0.434 119 K N 0.504 120.945 120.400 0.069 0.000 2.074 119 K HA -0.211 4.107 4.320 -0.002 0.000 0.209 119 K C 1.659 178.299 176.600 0.067 0.000 1.048 119 K CA 1.634 57.954 56.287 0.056 0.000 0.926 119 K CB -0.115 32.411 32.500 0.044 0.000 0.713 119 K HN 0.243 nan 8.250 nan 0.000 0.444 120 E N 0.443 120.702 120.200 0.098 0.000 2.153 120 E HA -0.120 4.228 4.350 -0.002 0.000 0.194 120 E C 2.142 178.799 176.600 0.096 0.000 0.988 120 E CA 0.820 57.294 56.400 0.122 0.000 0.811 120 E CB -0.215 29.598 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 -0.002 0.000 0.245 121 V C 2.583 178.682 176.094 0.009 0.000 1.045 121 V CA 1.256 63.559 62.300 0.006 0.000 1.024 121 V CB -0.563 31.264 31.823 0.006 0.000 0.651 121 V HN 0.064 nan 8.190 nan 0.000 0.449 122 V N 0.705 120.636 119.914 0.028 0.000 2.324 122 V HA -0.353 3.766 4.120 -0.002 0.000 0.250 122 V C 2.337 178.441 176.094 0.018 0.000 1.060 122 V CA 2.687 65.001 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 -0.213 118.502 118.700 0.025 0.000 2.120 123 N HA -0.188 4.551 4.740 -0.002 0.000 0.188 123 N C 1.813 177.325 175.510 0.005 0.000 1.024 123 N CA 1.875 54.937 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 -0.226 119.371 119.600 -0.006 0.000 2.080 124 M HA -0.147 4.331 4.480 -0.002 0.000 0.260 124 M C 2.312 178.577 176.300 -0.059 0.000 1.068 124 M CA 1.729 57.007 55.300 -0.037 0.000 1.109 124 M CB -0.646 31.920 32.600 -0.058 0.000 1.342 124 M HN 0.246 nan 8.290 nan 0.000 0.405 125 A N 0.645 123.445 122.820 -0.034 0.000 1.892 125 A HA -0.238 4.081 4.320 -0.002 0.000 0.218 125 A C 2.098 179.666 177.584 -0.026 0.000 1.188 125 A CA 1.962 53.985 52.037 -0.023 0.000 0.631 125 A CB -0.855 18.152 19.000 0.012 0.000 0.822 125 A HN 0.654 nan 8.150 nan 0.000 0.447 126 Q N -0.511 119.283 119.800 -0.011 0.000 2.046 126 Q HA -0.142 4.197 4.340 -0.002 0.000 0.200 126 Q C 2.050 178.033 176.000 -0.029 0.000 0.975 126 Q CA 1.328 57.127 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 0.810 121.196 120.400 -0.024 0.000 2.057 127 K HA -0.104 4.214 4.320 -0.002 0.000 0.207 127 K C 2.146 178.723 176.600 -0.037 0.000 1.049 127 K CA 1.181 57.469 56.287 0.002 0.000 0.931 127 K CB -0.323 32.234 32.500 0.095 0.000 0.714 127 K HN 0.173 nan 8.250 nan 0.000 0.440 128 A N 1.972 124.681 122.820 -0.185 0.000 1.865 128 A HA -0.165 4.153 4.320 -0.002 0.000 0.217 128 A C 2.163 179.391 177.584 -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 -0.871 0.000 0.826 128 A HN 0.096 nan 8.150 nan 0.000 0.444 129 I N -0.353 120.068 120.570 -0.247 0.000 2.252 129 I HA -0.177 3.991 4.170 -0.002 0.000 0.245 129 I C 2.332 178.510 176.117 0.101 0.000 1.102 129 I CA 1.321 62.663 61.300 0.071 0.000 1.385 129 I CB -0.959 37.135 38.000 0.158 0.000 1.064 129 I HN 0.319 nan 8.210 nan 0.000 0.414 130 I N -0.471 120.093 120.570 -0.010 0.000 2.556 130 I HA -0.144 4.025 4.170 -0.002 0.000 0.251 130 I C 2.707 178.751 176.117 -0.121 0.000 1.105 130 I CA 0.577 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 -0.338 120.022 120.500 -0.233 0.000 2.075 131 R HA -0.049 4.290 4.340 -0.002 0.000 0.220 131 R C 2.086 177.964 176.300 -0.703 0.000 1.118 131 R CA 1.314 57.115 56.100 -0.498 0.000 0.986 131 R CB 0.011 29.910 30.300 -0.668 0.000 0.884 131 R HN 0.168 nan 8.270 nan 0.000 0.439 132 Y N -1.248 118.929 120.300 -0.204 0.000 2.259 132 Y HA 0.069 4.618 4.550 -0.002 0.000 0.285 132 Y C 1.917 177.752 175.900 -0.108 0.000 1.130 132 Y CA 0.334 58.311 58.100 -0.205 0.000 1.144 132 Y CB -0.730 37.677 38.460 -0.089 0.000 1.093 132 Y HN -0.132 nan 8.280 nan 0.000 0.507 133 F N 0.601 120.489 119.950 -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 1.257 59.014 58.000 -0.405 0.000 1.244 133 F CB -2.496 35.811 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 -1.133 118.617 119.914 -0.273 0.000 2.295 135 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 135 V C 2.233 178.083 176.094 -0.407 0.000 1.049 135 V CA 1.871 63.909 62.300 -0.437 0.000 1.024 135 V CB -1.474 29.901 31.823 -0.748 0.000 0.648 135 V HN -0.053 nan 8.190 nan 0.000 0.447 136 F N 0.635 120.469 119.950 -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 0.887 121.078 120.200 -0.014 0.000 2.049 137 E HA -0.286 4.063 4.350 -0.002 0.000 0.198 137 E C 2.249 178.712 176.600 -0.228 0.000 1.007 137 E CA 2.013 58.393 56.400 -0.033 0.000 0.809 137 E CB -0.217 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 -0.002 0.000 0.212 138 K C 2.171 178.600 176.600 -0.284 0.000 1.050 138 K CA 1.991 58.144 56.287 -0.224 0.000 0.929 138 K CB -0.363 32.050 32.500 -0.146 0.000 0.714 138 K HN 0.205 nan 8.250 nan 0.000 0.443 139 I N 1.006 121.431 120.570 -0.241 0.000 2.118 139 I HA -0.348 3.821 4.170 -0.002 0.000 0.241 139 I C 2.284 178.092 176.117 -0.516 0.000 1.070 139 I CA 1.392 62.547 61.300 -0.240 0.000 1.327 139 I CB -0.221 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 -0.082 120.829 121.223 -0.521 0.000 2.046 140 L HA -0.230 4.108 4.340 -0.002 0.000 0.208 140 L C 2.749 179.198 176.870 -0.701 0.000 1.077 140 L CA 1.366 55.822 54.840 -0.640 0.000 0.747 140 L CB -0.571 41.288 42.059 -0.334 0.000 0.896 140 L HN 0.231 nan 8.230 nan 0.000 0.432 141 R N 0.265 120.238 120.500 -0.878 0.000 2.120 141 R HA -0.118 4.221 4.340 -0.002 0.000 0.234 141 R C 1.930 177.916 176.300 -0.524 0.000 1.123 141 R CA 1.365 56.768 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 0.356 nan 8.270 nan 0.000 0.446 142 G N -1.089 107.465 108.800 -0.410 0.000 2.985 142 G HA2 -0.107 3.852 3.960 -0.002 0.000 0.209 142 G HA3 -0.107 3.852 3.960 -0.002 0.000 0.209 142 G C 0.450 175.301 174.900 -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 -4.167 114.880 119.070 -0.038 0.000 3.680 143 H HA 0.275 4.829 4.556 -0.002 0.000 0.260 143 H C 1.706 177.059 175.328 0.042 0.000 1.183 143 H CA -0.243 55.815 56.048 0.016 0.000 1.159 143 H CB -0.315 29.471 29.762 0.039 0.000 1.567 143 H HN 0.202 nan 8.280 nan 0.000 0.648 144 G N 0.965 109.892 108.800 0.211 0.000 2.196 144 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.268 144 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.268 144 G C 0.212 175.314 174.900 0.338 0.000 0.975 144 G CA 0.745 45.992 45.100 0.244 0.000 0.648 144 G HN 0.736 nan 8.290 nan 0.000 0.538 145 Q N 0.060 120.249 119.800 0.649 0.000 2.318 145 Q HA 0.630 4.968 4.340 -0.002 0.000 0.222 145 Q C 1.099 177.261 176.000 0.270 0.000 1.003 145 Q CA 0.112 56.103 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 -0.411 115.290 115.700 0.002 0.000 2.631 146 S HA 0.197 4.666 4.470 -0.002 0.000 0.217 146 S C -0.594 173.553 174.600 -0.755 0.000 0.958 146 S CA 0.007 58.006 58.200 -0.335 0.000 0.920 146 S CB -0.111 62.774 63.200 -0.525 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 -0.003 0.000 0.314 147 F C 0.869 176.873 175.800 0.341 0.000 1.069 147 F CA -1.314 56.873 58.000 0.311 0.000 0.931 147 F CB 0.991 40.075 39.000 0.141 0.000 1.260 147 F HN -0.191 nan 8.300 nan 0.000 0.465 148 L N 0.734 122.269 121.223 0.520 0.000 2.056 148 L HA 0.018 4.356 4.340 -0.002 0.000 0.207 148 L C -0.086 177.046 176.870 0.438 0.000 1.078 148 L CA 1.099 56.172 54.840 0.389 0.000 0.749 148 L CB -0.105 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 -1.023 119.099 119.914 0.348 0.000 2.638 149 V HA 0.476 4.595 4.120 -0.002 0.000 0.306 149 V C 0.579 176.744 176.094 0.118 0.000 1.052 149 V CA -0.338 62.098 62.300 0.227 0.000 0.885 149 V CB 1.334 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 4.393 113.222 108.800 0.048 0.000 2.321 150 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.287 150 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.287 150 G C 0.642 175.535 174.900 -0.012 0.000 1.018 150 G CA 0.915 46.017 45.100 0.004 0.000 0.855 150 G HN 1.251 nan 8.290 nan 0.000 0.507 151 N N -1.471 117.252 118.700 0.039 0.000 2.681 151 N HA -0.193 4.546 4.740 -0.002 0.000 0.250 151 N C 0.343 175.808 175.510 -0.076 0.000 1.133 151 N CA 2.373 55.511 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 -0.002 0.000 0.281 152 Q C -0.939 174.394 176.000 -1.112 0.000 1.067 152 Q CA -0.970 54.261 55.803 -0.953 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 2.816 123.254 121.223 -1.309 0.000 2.525 153 L HA 0.245 4.584 4.340 -0.002 0.000 0.278 153 L C -0.531 176.227 176.870 -0.187 0.000 1.218 153 L CA 1.253 55.822 54.840 -0.451 0.000 0.878 153 L CB 0.798 42.744 42.059 -0.188 0.000 1.127 153 L HN 0.843 nan 8.230 nan 0.000 0.492 154 S N 3.523 119.202 115.700 -0.036 0.000 2.697 154 S HA 0.402 4.871 4.470 -0.002 0.000 0.289 154 S C 0.450 175.022 174.600 -0.046 0.000 1.149 154 S CA -0.544 57.632 58.200 -0.039 0.000 0.850 154 S CB 0.805 64.009 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 4.496 4.340 -0.002 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 -1.361 40.491 42.059 -0.345 0.000 0.899 155 L HN 0.954 nan 8.230 nan 0.000 0.433 156 A N -0.745 122.055 122.820 -0.033 0.000 1.940 156 A HA -0.244 4.075 4.320 -0.002 0.000 0.219 156 A C 1.994 179.583 177.584 0.009 0.000 1.176 156 A CA 2.010 54.075 52.037 0.047 0.000 0.631 156 A CB -0.796 18.339 19.000 0.226 0.000 0.814 156 A HN 0.578 nan 8.150 nan 0.000 0.446 157 D N -0.133 120.314 120.400 0.078 0.000 2.117 157 D HA -0.103 4.536 4.640 -0.002 0.000 0.198 157 D C 2.110 178.399 176.300 -0.018 0.000 0.982 157 D CA 1.658 55.732 54.000 0.125 0.000 0.828 157 D CB -0.440 40.495 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 2.358 158 V HA -0.195 3.924 4.120 -0.002 0.000 0.246 158 V C 2.505 178.434 176.094 -0.274 0.000 1.047 158 V CA 0.940 63.175 62.300 -0.109 0.000 1.035 158 V CB -0.271 31.532 31.823 -0.033 0.000 0.658 158 V HN 0.152 nan 8.190 nan 0.000 0.452 159 I N -0.320 120.123 120.570 -0.211 0.000 2.252 159 I HA -0.157 4.011 4.170 -0.002 0.000 0.245 159 I C 2.395 178.344 176.117 -0.280 0.000 1.102 159 I CA 1.397 62.545 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 0.917 122.002 121.223 -0.231 0.000 2.012 160 L HA -0.209 4.130 4.340 -0.002 0.000 0.210 160 L C 2.405 179.145 176.870 -0.216 0.000 1.073 160 L CA 1.676 56.371 54.840 -0.243 0.000 0.748 160 L CB -1.000 40.854 42.059 -0.341 0.000 0.891 160 L HN 0.141 nan 8.230 nan 0.000 0.431 161 L N -0.212 120.868 121.223 -0.238 0.000 1.989 161 L HA -0.281 4.058 4.340 -0.002 0.000 0.211 161 L C 2.659 179.248 176.870 -0.468 0.000 1.071 161 L CA 2.456 57.124 54.840 -0.286 0.000 0.749 161 L CB -1.091 40.796 42.059 -0.287 0.000 0.890 161 L HN 0.657 nan 8.230 nan 0.000 0.431 162 Q N -1.342 117.945 119.800 -0.855 0.000 2.062 162 Q HA -0.272 4.066 4.340 -0.002 0.000 0.209 162 Q C 1.879 177.612 176.000 -0.444 0.000 0.996 162 Q CA 3.096 58.242 55.803 -1.096 0.000 0.859 162 Q CB -0.357 27.610 28.738 -1.286 0.000 0.920 162 Q HN 0.606 nan 8.270 nan 0.000 0.415 163 T N 1.136 115.501 114.554 -0.316 0.000 2.737 163 T HA -0.083 4.266 4.350 -0.002 0.000 0.265 163 T C 1.871 176.541 174.700 -0.050 0.000 1.038 163 T CA 1.404 63.414 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 0.928 121.478 120.570 -0.032 0.000 2.208 164 I HA -0.177 3.992 4.170 -0.002 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 0.199 121.415 121.223 -0.012 0.000 2.056 165 L HA -0.177 4.162 4.340 -0.002 0.000 0.207 165 L C 2.857 179.755 176.870 0.047 0.000 1.078 165 L CA 1.246 56.107 54.840 0.036 0.000 0.749 165 L CB -0.881 41.230 42.059 0.086 0.000 0.901 165 L HN 0.224 nan 8.230 nan 0.000 0.433 166 A N 0.260 123.096 122.820 0.027 0.000 1.940 166 A HA -0.173 4.146 4.320 -0.002 0.000 0.219 166 A C 2.297 179.888 177.584 0.013 0.000 1.176 166 A CA 1.518 53.571 52.037 0.025 0.000 0.631 166 A CB -0.666 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 -0.744 120.493 121.223 0.023 0.000 2.056 167 L HA -0.160 4.179 4.340 -0.002 0.000 0.207 167 L C 2.536 179.431 176.870 0.042 0.000 1.078 167 L CA 1.382 56.238 54.840 0.028 0.000 0.749 167 L CB -0.450 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 -0.236 4.112 4.350 -0.002 0.000 0.196 168 E C 1.873 178.496 176.600 0.038 0.000 0.996 168 E CA 0.938 57.373 56.400 0.060 0.000 0.832 168 E CB -0.033 29.702 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 -0.002 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 -0.002 0.000 0.200 170 K C 0.542 177.139 176.600 -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 33.240 32.500 -0.096 0.000 0.795 170 K HN 0.047 nan 8.250 nan 0.000 0.477 171 I N 1.949 122.528 120.570 0.015 0.000 2.714 171 I HA 0.139 4.308 4.170 -0.002 0.000 0.276 171 I C -2.270 173.883 176.117 0.060 0.000 1.196 171 I CA -1.889 59.433 61.300 0.037 0.000 1.068 171 I CB 1.875 39.901 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 -1.290 117.453 118.700 0.072 0.000 2.203 173 N HA 0.044 4.782 4.740 -0.002 0.000 0.207 173 N C 1.388 176.980 175.510 0.135 0.000 1.130 173 N CA -0.306 52.795 53.050 0.085 0.000 0.861 173 N CB -0.868 37.659 38.487 0.066 0.000 1.005 173 N HN 0.101 nan 8.380 nan 0.000 0.507 174 I N 1.110 121.781 120.570 0.168 0.000 2.300 174 I HA -0.222 3.947 4.170 -0.002 0.000 0.252 174 I C 1.871 178.229 176.117 0.402 0.000 1.119 174 I CA 1.231 62.695 61.300 0.273 0.000 1.384 174 I CB 0.118 38.286 38.000 0.279 0.000 1.062 174 I HN 0.123 nan 8.210 nan 0.000 0.426 175 L N -0.277 121.111 121.223 0.276 0.000 2.313 175 L HA -0.142 4.197 4.340 -0.002 0.000 0.214 175 L C 2.578 179.628 176.870 0.299 0.000 1.119 175 L CA 1.067 56.065 54.840 0.264 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 1.305 117.110 115.700 0.176 0.000 2.451 176 S HA -0.396 4.073 4.470 -0.002 0.000 0.272 176 S C 1.836 176.425 174.600 -0.018 0.000 1.136 176 S CA 1.706 59.949 58.200 0.071 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 4.813 4.320 -0.002 0.000 0.208 177 A C 0.313 177.423 177.584 -0.791 0.000 1.223 177 A CA -0.075 51.654 52.037 -0.513 0.000 0.833 177 A CB -0.680 17.912 19.000 -0.679 0.000 0.830 177 A HN 0.569 nan 8.150 nan 0.000 0.483 178 F N -0.683 119.288 119.950 0.035 0.000 2.564 178 F HA 0.287 4.812 4.527 -0.003 0.000 0.329 178 F C -1.693 174.112 175.800 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 1.888 64.959 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 -0.575 119.393 119.950 0.030 0.000 2.075 180 F HA -0.115 4.410 4.527 -0.002 0.000 0.297 180 F C 2.750 178.550 175.800 0.001 0.000 1.113 180 F CA 1.200 59.203 58.000 0.004 0.000 1.218 180 F CB -1.427 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 -0.254 121.083 121.223 0.189 0.000 2.081 181 L HA -0.304 4.035 4.340 -0.002 0.000 0.212 181 L C 2.446 179.350 176.870 0.056 0.000 1.080 181 L CA 1.483 56.335 54.840 0.021 0.000 0.754 181 L CB -0.773 41.169 42.059 -0.194 0.000 0.893 181 L HN 0.312 nan 8.230 nan 0.000 0.433 182 Q N -0.527 119.302 119.800 0.047 0.000 2.050 182 Q HA -0.256 4.083 4.340 -0.002 0.000 0.202 182 Q C 2.068 178.077 176.000 0.016 0.000 0.980 182 Q CA 1.535 57.349 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 0.520 nan 8.270 nan 0.000 0.424 183 E N 0.351 120.552 120.200 0.002 0.000 2.031 183 E HA -0.239 4.110 4.350 -0.002 0.000 0.193 183 E C 1.870 178.494 176.600 0.040 0.000 0.994 183 E CA 1.066 57.460 56.400 -0.009 0.000 0.800 183 E CB -0.188 29.474 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 2.428 178.273 175.900 -0.091 0.000 1.189 184 Y CA 2.491 60.540 58.100 -0.085 0.000 1.130 184 Y CB -0.797 37.622 38.460 -0.070 0.000 0.959 184 Y HN 0.029 nan 8.280 nan 0.000 0.499 185 T N -0.169 114.404 114.554 0.031 0.000 2.720 185 T HA -0.212 4.136 4.350 -0.002 0.000 0.268 185 T C 2.031 176.675 174.700 -0.093 0.000 1.037 185 T CA 1.795 63.849 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 1.769 121.649 119.914 -0.056 0.000 2.237 186 V HA -0.211 3.908 4.120 -0.002 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 0.521 nan 8.190 nan 0.000 0.445 187 K N 0.041 120.382 120.400 -0.099 0.000 2.044 187 K HA -0.201 4.117 4.320 -0.002 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 1.421 122.504 121.223 -0.232 0.000 2.013 188 L HA -0.211 4.128 4.340 -0.002 0.000 0.212 188 L C 2.392 179.229 176.870 -0.055 0.000 1.073 188 L CA 1.477 56.201 54.840 -0.193 0.000 0.753 188 L CB -0.682 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 4.377 4.470 -0.002 0.000 0.239 189 S C 1.440 176.056 174.600 0.027 0.000 0.989 189 S CA 0.799 59.020 58.200 0.034 0.000 0.951 189 S CB -0.427 62.804 63.200 0.052 0.000 0.759 189 S HN 0.501 nan 8.310 nan 0.000 0.523 190 N N 1.207 119.906 118.700 -0.001 0.000 2.446 190 N HA 0.136 4.875 4.740 -0.002 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 38.499 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 -0.002 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 0.278 38.314 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 2.226 65.338 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 4.138 4.350 -0.002 0.000 0.267 193 T C 1.890 176.606 174.700 0.027 0.000 1.040 193 T CA 1.631 63.737 62.100 0.010 0.000 1.156 193 T CB -1.518 67.347 68.868 -0.005 0.000 0.863 193 T HN 0.056 nan 8.240 nan 0.000 0.430 194 I N 1.654 122.246 120.570 0.037 0.000 2.142 194 I HA -0.175 3.994 4.170 -0.002 0.000 0.240 194 I C 2.933 179.100 176.117 0.083 0.000 1.078 194 I CA 1.760 63.103 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 0.286 nan 8.210 nan 0.000 0.405 195 K N 1.425 121.858 120.400 0.054 0.000 2.074 195 K HA -0.233 4.086 4.320 -0.002 0.000 0.209 195 K C 2.289 178.900 176.600 0.018 0.000 1.048 195 K CA 1.667 57.975 56.287 0.034 0.000 0.926 195 K CB -0.035 32.477 32.500 0.021 0.000 0.713 195 K HN 0.284 nan 8.250 nan 0.000 0.444 196 R N -0.567 119.946 120.500 0.021 0.000 2.066 196 R HA -0.117 4.222 4.340 -0.002 0.000 0.232 196 R C 2.340 178.634 176.300 -0.011 0.000 1.131 196 R CA 1.494 57.595 56.100 0.001 0.000 0.955 196 R CB -0.574 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 1.847 121.705 119.950 -0.153 0.000 2.154 197 F HA -0.158 4.368 4.527 -0.002 0.000 0.301 197 F C 1.793 177.452 175.800 -0.235 0.000 1.087 197 F CA 1.415 59.271 58.000 -0.240 0.000 1.274 197 F CB -0.087 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 -0.577 120.581 121.223 -0.107 0.000 2.240 198 L HA -0.045 4.294 4.340 -0.002 0.000 0.211 198 L C 1.283 178.065 176.870 -0.147 0.000 1.106 198 L CA 0.405 55.160 54.840 -0.142 0.000 0.793 198 L CB -0.627 41.433 42.059 0.001 0.000 0.927 198 L HN 0.042 nan 8.230 nan 0.000 0.446 199 E N 0.107 120.240 120.200 -0.112 0.000 2.435 199 E HA 0.090 4.438 4.350 -0.002 0.000 0.254 199 E C -2.138 174.382 176.600 -0.133 0.000 1.289 199 E CA -1.574 54.769 56.400 -0.094 0.000 0.983 199 E CB -0.006 29.658 29.700 -0.061 0.000 1.010 199 E HN -0.043 nan 8.360 nan 0.000 0.509 200 P HA 0.133 nan 4.420 nan 0.000 0.279 200 P C -0.291 176.946 177.300 -0.104 0.000 1.252 200 P CA 0.122 63.159 63.100 -0.105 0.000 0.811 200 P CB 0.775 32.431 31.700 -0.074 0.000 1.035 201 G N 0.405 109.142 108.800 -0.106 0.000 2.221 201 G HA2 -0.176 3.782 3.960 -0.002 0.000 0.265 201 G HA3 -0.176 3.782 3.960 -0.002 0.000 0.265 201 G C 0.213 175.041 174.900 -0.121 0.000 1.041 201 G CA 0.356 45.399 45.100 -0.095 0.000 0.807 201 G HN 0.763 nan 8.290 nan 0.000 0.502 202 S N -1.424 114.168 115.700 -0.180 0.000 2.713 202 S HA 0.679 5.147 4.470 -0.002 0.000 0.283 202 S C 0.993 175.476 174.600 -0.196 0.000 1.161 202 S CA -0.431 57.635 58.200 -0.224 0.000 0.999 202 S CB 1.763 64.718 63.200 -0.408 0.000 1.039 202 S HN 0.233 nan 8.310 nan 0.000 0.548 203 K N -0.035 120.305 120.400 -0.100 0.000 2.487 203 K HA 0.073 4.391 4.320 -0.002 0.000 0.192 203 K C 0.376 177.018 176.600 0.070 0.000 1.027 203 K CA 0.038 56.357 56.287 0.053 0.000 1.054 203 K CB -0.122 32.436 32.500 0.096 0.000 0.824 203 K HN 0.557 nan 8.250 nan 0.000 0.510 204 K N 2.666 122.866 120.400 -0.333 0.000 2.430 204 K HA -0.055 4.264 4.320 -0.002 0.000 0.280 204 K C -0.274 176.193 176.600 -0.222 0.000 1.063 204 K CA 0.279 56.217 56.287 -0.580 0.000 1.071 204 K CB 0.436 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 4.963 125.338 120.400 -0.042 0.000 2.126 205 K HA 0.343 4.662 4.320 -0.002 0.000 0.257 205 K C -2.290 174.281 176.600 -0.048 0.000 1.007 205 K CA -1.817 54.451 56.287 -0.032 0.000 0.928 205 K CB 0.778 33.284 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 0.238 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 -1.100 61.972 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 63.222 63.100 -0.152 0.000 0.765 208 P CB 0.233 31.855 31.700 -0.130 0.000 0.823 209 D N -0.372 120.035 120.400 0.012 0.000 2.392 209 D HA 0.150 4.788 4.640 -0.002 0.000 0.246 209 D C 1.044 177.376 176.300 0.053 0.000 1.013 209 D CA -0.813 53.203 54.000 0.025 0.000 0.993 209 D CB 0.568 41.380 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 -0.002 0.000 0.199 210 E C 1.757 178.389 176.600 0.052 0.000 1.008 210 E CA 1.325 57.742 56.400 0.028 0.000 0.810 210 E CB -0.106 29.606 29.700 0.020 0.000 0.739 210 E HN 0.585 nan 8.360 nan 0.000 0.456 211 I N 0.308 120.913 120.570 0.059 0.000 2.113 211 I HA -0.281 3.888 4.170 -0.002 0.000 0.238 211 I C 2.478 178.648 176.117 0.089 0.000 1.070 211 I CA 1.409 62.747 61.300 0.064 0.000 1.332 211 I CB -1.152 36.881 38.000 0.055 0.000 1.044 211 I HN 0.208 nan 8.210 nan 0.000 0.402 212 Y N 1.075 121.361 120.300 -0.022 0.000 2.102 212 Y HA -0.320 4.229 4.550 -0.002 0.000 0.280 212 Y C 2.508 178.410 175.900 0.004 0.000 1.178 212 Y CA 2.019 60.107 58.100 -0.020 0.000 1.146 212 Y CB -0.694 37.747 38.460 -0.031 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 -0.002 0.000 0.247 213 V C 2.531 178.653 176.094 0.047 0.000 1.051 213 V CA 2.287 64.489 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 0.587 121.173 120.500 0.144 0.000 2.115 214 R HA -0.180 4.158 4.340 -0.002 0.000 0.239 214 R C 2.398 178.768 176.300 0.116 0.000 1.133 214 R CA 2.628 58.843 56.100 0.193 0.000 0.935 214 R CB -1.532 28.823 30.300 0.092 0.000 0.853 214 R HN 0.548 nan 8.270 nan 0.000 0.433 215 T N -0.028 114.528 114.554 0.002 0.000 2.699 215 T HA -0.134 4.215 4.350 -0.002 0.000 0.268 215 T C 1.836 176.477 174.700 -0.099 0.000 1.036 215 T CA 1.589 63.655 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 0.026 nan 8.240 nan 0.000 0.446 216 V N 0.055 119.854 119.914 -0.192 0.000 2.358 216 V HA -0.146 3.972 4.120 -0.002 0.000 0.246 216 V C 2.104 178.237 176.094 0.065 0.000 1.047 216 V CA 1.500 63.714 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 1.014 121.364 120.300 0.084 0.000 2.274 217 Y HA -0.174 4.374 4.550 -0.002 0.000 0.290 217 Y C 2.289 178.203 175.900 0.023 0.000 1.145 217 Y CA 1.683 59.834 58.100 0.085 0.000 1.203 217 Y CB -0.840 37.664 38.460 0.075 0.000 0.984 217 Y HN 0.432 nan 8.280 nan 0.000 0.533 218 N N -0.180 118.597 118.700 0.128 0.000 2.135 218 N HA -0.125 4.614 4.740 -0.002 0.000 0.186 218 N C 1.650 177.085 175.510 -0.124 0.000 1.027 218 N CA 1.252 54.307 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 -0.277 0.000 2.454 219 I HA -0.154 4.015 4.170 -0.002 0.000 0.254 219 I C 0.029 175.642 176.117 -0.840 0.000 1.156 219 I CA 1.089 61.988 61.300 -0.669 0.000 1.433 219 I CB -0.240 37.114 38.000 -1.076 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 4.525 4.527 -0.003 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