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 3dak_1_D DATA FIRST_RESID 7 DATA SEQUENCE ALPWSINRDD YELQEVIGSG ATAVVQAAYC APKKEKVAIK RINLEKCQTS DATA SEQUENCE MDELLKEIQA MSQCHHPNIV SYYTSFVVKD ELWLVMKLLS GGSVLDIIKH DATA SEQUENCE IVAKGEHKSG VLDESTIATI LREVLEGLEY LHKNGQIHRD VKAGNILLGE DATA SEQUENCE DGSVQIADFG VSAFLATGGD ITRNXXXXXF VGTPCWMAPE VMEQVRGYDF DATA SEQUENCE KADIWSFGIT AIELATGAAP YHKYPPMKVL MLTLQNDPPS LETGVQDKEM DATA SEQUENCE LKKYGKSFRK MISLCLQKDP EKRPTAAELL RHKFFQKAK 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.513 177.584 -0.118 0.000 1.274 7 A CA 0.000 51.980 52.037 -0.096 0.000 0.836 7 A CB 0.000 18.954 19.000 -0.077 0.000 0.831 8 L N 3.340 124.457 121.223 -0.176 0.000 2.331 8 L HA 0.480 4.821 4.340 0.002 0.000 0.278 8 L C -2.044 174.678 176.870 -0.247 0.000 1.106 8 L CA -1.772 52.945 54.840 -0.205 0.000 0.824 8 L CB 0.352 42.257 42.059 -0.257 0.000 1.142 8 L HN 0.236 nan 8.230 nan 0.000 0.443 9 P HA 0.003 nan 4.420 nan 0.000 0.274 9 P C -0.978 176.225 177.300 -0.161 0.000 1.231 9 P CA -0.517 62.521 63.100 -0.102 0.000 0.790 9 P CB 0.322 32.014 31.700 -0.015 0.000 0.951 10 W N 1.255 122.525 121.300 -0.051 0.000 2.397 10 W HA 0.079 4.740 4.660 0.002 0.000 0.327 10 W C 1.444 177.978 176.519 0.025 0.000 1.421 10 W CA 0.645 57.977 57.345 -0.022 0.000 1.288 10 W CB 0.116 29.585 29.460 0.016 0.000 1.312 10 W HN 0.282 nan 8.180 nan 0.000 0.559 11 S N 4.401 120.241 115.700 0.233 0.000 2.560 11 S HA 0.075 4.546 4.470 0.002 0.000 0.284 11 S C 0.829 175.534 174.600 0.175 0.000 1.327 11 S CA -0.401 57.872 58.200 0.122 0.000 1.055 11 S CB 0.183 63.370 63.200 -0.021 0.000 0.868 11 S HN 0.473 nan 8.310 nan 0.000 0.506 12 I N 1.351 121.875 120.570 -0.077 0.000 3.941 12 I HA 0.431 4.602 4.170 0.002 0.000 0.335 12 I C 0.291 175.951 176.117 -0.763 0.000 1.402 12 I CA -0.521 60.515 61.300 -0.439 0.000 1.112 12 I CB -0.034 37.879 38.000 -0.146 0.000 1.043 12 I HN 0.298 nan 8.210 nan 0.000 0.395 13 N N 2.780 121.235 118.700 -0.407 0.000 2.426 13 N HA 0.160 4.901 4.740 0.002 0.000 0.257 13 N C 0.978 176.383 175.510 -0.176 0.000 1.002 13 N CA -0.135 52.743 53.050 -0.286 0.000 0.942 13 N CB 1.136 39.542 38.487 -0.135 0.000 1.112 13 N HN 0.181 nan 8.380 nan 0.000 0.499 14 R N 2.625 123.011 120.500 -0.190 0.000 2.159 14 R HA -0.109 4.232 4.340 0.002 0.000 0.237 14 R C -0.279 176.147 176.300 0.211 0.000 1.131 14 R CA 1.182 57.343 56.100 0.103 0.000 0.982 14 R CB 0.096 30.373 30.300 -0.038 0.000 0.868 14 R HN 0.598 nan 8.270 nan 0.000 0.453 15 D N 0.467 120.918 120.400 0.086 0.000 2.378 15 D HA -0.096 4.546 4.640 0.002 0.000 0.222 15 D C 0.592 176.927 176.300 0.058 0.000 0.980 15 D CA 0.713 54.759 54.000 0.077 0.000 0.907 15 D CB -0.067 40.747 40.800 0.024 0.000 0.899 15 D HN 0.220 nan 8.370 nan 0.000 0.527 16 D N -0.787 119.629 120.400 0.026 0.000 2.339 16 D HA -0.010 4.631 4.640 0.002 0.000 0.217 16 D C -0.222 175.898 176.300 -0.301 0.000 1.050 16 D CA 0.195 54.092 54.000 -0.172 0.000 0.856 16 D CB 0.247 40.857 40.800 -0.317 0.000 0.922 16 D HN 0.266 nan 8.370 nan 0.000 0.518 17 Y N 0.561 120.963 120.300 0.170 0.000 2.376 17 Y HA 0.295 4.846 4.550 0.002 0.000 0.340 17 Y C 0.215 176.268 175.900 0.254 0.000 0.965 17 Y CA -1.022 57.228 58.100 0.250 0.000 1.078 17 Y CB 1.765 40.472 38.460 0.411 0.000 1.193 17 Y HN -0.302 nan 8.280 nan 0.000 0.452 18 E N 4.396 124.823 120.200 0.379 0.000 2.114 18 E HA 0.391 4.742 4.350 0.002 0.000 0.266 18 E C -1.331 175.433 176.600 0.272 0.000 0.896 18 E CA -0.500 56.081 56.400 0.301 0.000 0.750 18 E CB 0.754 30.613 29.700 0.266 0.000 1.121 18 E HN 0.672 nan 8.360 nan 0.000 0.413 19 L N 4.301 125.658 121.223 0.222 0.000 2.416 19 L HA 0.097 4.439 4.340 0.002 0.000 0.272 19 L C 0.643 177.572 176.870 0.098 0.000 1.161 19 L CA 0.433 55.350 54.840 0.128 0.000 0.845 19 L CB 0.736 42.844 42.059 0.082 0.000 1.119 19 L HN 0.737 nan 8.230 nan 0.000 0.464 20 Q N 1.779 121.621 119.800 0.069 0.000 3.134 20 Q HA 0.229 4.571 4.340 0.002 0.000 0.212 20 Q C -0.565 175.450 176.000 0.024 0.000 1.140 20 Q CA -0.881 54.955 55.803 0.055 0.000 0.488 20 Q CB 0.355 29.137 28.738 0.073 0.000 4.910 20 Q HN 0.596 nan 8.270 nan 0.000 0.305 21 E N 1.631 121.844 120.200 0.021 0.000 2.384 21 E HA 0.073 4.424 4.350 0.002 0.000 0.266 21 E C -0.602 175.991 176.600 -0.010 0.000 1.012 21 E CA -0.056 56.347 56.400 0.006 0.000 0.901 21 E CB 0.610 30.315 29.700 0.008 0.000 0.967 21 E HN 0.162 nan 8.360 nan 0.000 0.435 22 V N 5.553 125.457 119.914 -0.017 0.000 2.446 22 V HA -0.019 4.103 4.120 0.002 0.000 0.276 22 V C 1.506 177.585 176.094 -0.025 0.000 1.030 22 V CA 0.107 62.389 62.300 -0.030 0.000 1.033 22 V CB 0.033 31.840 31.823 -0.028 0.000 0.993 22 V HN 0.677 nan 8.190 nan 0.000 0.477 23 I N 3.514 124.066 120.570 -0.031 0.000 2.585 23 I HA 0.236 4.408 4.170 0.002 0.000 0.254 23 I C 1.232 177.335 176.117 -0.024 0.000 1.129 23 I CA 0.974 62.260 61.300 -0.025 0.000 1.455 23 I CB 0.068 38.053 38.000 -0.025 0.000 1.111 23 I HN 0.717 nan 8.210 nan 0.000 0.433 24 G N 0.177 108.958 108.800 -0.031 0.000 2.753 24 G HA2 0.508 4.469 3.960 0.002 0.000 0.297 24 G HA3 0.508 4.469 3.960 0.002 0.000 0.297 24 G C -1.083 173.799 174.900 -0.031 0.000 1.430 24 G CA -0.217 44.867 45.100 -0.026 0.000 1.040 24 G HN 0.094 nan 8.290 nan 0.000 0.530 25 S N 0.555 116.242 115.700 -0.023 0.000 2.715 25 S HA 0.998 5.469 4.470 0.002 0.000 0.307 25 S C 0.250 174.841 174.600 -0.015 0.000 1.119 25 S CA 0.177 58.364 58.200 -0.022 0.000 0.937 25 S CB 2.267 65.456 63.200 -0.017 0.000 1.150 25 S HN 2.217 nan 8.310 nan 0.000 0.521 26 G N -0.575 108.217 108.800 -0.013 0.000 2.340 26 G HA2 0.597 4.558 3.960 0.002 0.000 0.299 26 G HA3 0.597 4.558 3.960 0.002 0.000 0.299 26 G C 0.364 175.261 174.900 -0.005 0.000 1.291 26 G CA -0.013 45.083 45.100 -0.007 0.000 0.841 26 G HN 1.246 nan 8.290 nan 0.000 0.500 27 A N -0.913 121.906 122.820 -0.002 0.000 1.854 27 A HA 0.180 4.501 4.320 0.002 0.000 0.214 27 A C 2.421 180.006 177.584 0.001 0.000 1.192 27 A CA 2.972 55.009 52.037 0.001 0.000 0.611 27 A CB -1.146 17.855 19.000 0.001 0.000 0.832 27 A HN 0.847 nan 8.150 nan 0.000 0.442 28 T N -0.328 114.226 114.554 -0.001 0.000 2.701 28 T HA 0.339 4.690 4.350 0.002 0.000 0.263 28 T C 0.833 175.532 174.700 -0.002 0.000 1.040 28 T CA 1.423 63.523 62.100 0.001 0.000 1.147 28 T CB -0.250 68.618 68.868 -0.000 0.000 0.865 28 T HN 0.826 nan 8.240 nan 0.000 0.426 29 A N -0.075 122.738 122.820 -0.012 0.000 2.606 29 A HA 0.682 5.003 4.320 0.002 0.000 0.293 29 A C -1.583 175.976 177.584 -0.042 0.000 1.082 29 A CA -0.665 51.355 52.037 -0.029 0.000 0.685 29 A CB 1.565 20.547 19.000 -0.032 0.000 1.284 29 A HN 0.082 nan 8.150 nan 0.000 0.408 30 V N 0.699 120.570 119.914 -0.072 0.000 2.604 30 V HA 0.574 4.695 4.120 0.002 0.000 0.305 30 V C -0.530 175.490 176.094 -0.122 0.000 1.043 30 V CA -0.602 61.647 62.300 -0.086 0.000 0.888 30 V CB 1.736 33.499 31.823 -0.100 0.000 0.995 30 V HN 0.719 nan 8.190 nan 0.000 0.429 31 V N 4.333 124.187 119.914 -0.100 0.000 2.398 31 V HA 0.558 4.680 4.120 0.002 0.000 0.286 31 V C -0.302 175.725 176.094 -0.111 0.000 1.026 31 V CA -0.376 61.856 62.300 -0.113 0.000 0.868 31 V CB 1.485 33.264 31.823 -0.074 0.000 0.982 31 V HN 0.965 nan 8.190 nan 0.000 0.443 32 Q N 2.830 122.544 119.800 -0.144 0.000 2.305 32 Q HA 0.728 5.070 4.340 0.002 0.000 0.271 32 Q C -0.366 175.582 176.000 -0.087 0.000 1.046 32 Q CA -0.562 55.169 55.803 -0.120 0.000 0.798 32 Q CB 2.091 30.721 28.738 -0.181 0.000 1.286 32 Q HN 0.954 nan 8.270 nan 0.000 0.435 33 A N 2.105 124.907 122.820 -0.029 0.000 2.507 33 A HA 0.637 4.958 4.320 0.002 0.000 0.235 33 A C -0.481 177.134 177.584 0.052 0.000 1.070 33 A CA 0.681 52.731 52.037 0.022 0.000 0.768 33 A CB 0.228 19.255 19.000 0.045 0.000 1.011 33 A HN 0.830 nan 8.150 nan 0.000 0.502 34 A N 0.311 123.206 122.820 0.126 0.000 2.589 34 A HA 0.545 4.866 4.320 0.002 0.000 0.296 34 A C -1.337 176.435 177.584 0.312 0.000 1.062 34 A CA -0.447 51.719 52.037 0.215 0.000 0.686 34 A CB 0.658 19.793 19.000 0.226 0.000 1.282 34 A HN 1.426 nan 8.150 nan 0.000 0.404 35 Y N 1.447 121.865 120.300 0.196 0.000 2.341 35 Y HA 0.491 5.042 4.550 0.002 0.000 0.340 35 Y C 0.110 176.106 175.900 0.161 0.000 0.997 35 Y CA -0.703 57.493 58.100 0.161 0.000 1.149 35 Y CB 1.144 39.662 38.460 0.096 0.000 1.171 35 Y HN 0.899 nan 8.280 nan 0.000 0.494 36 C N 7.361 126.423 119.300 -0.397 0.000 2.246 36 C HA 0.656 5.117 4.460 0.002 0.000 0.329 36 C C 1.369 175.850 174.990 -0.848 0.000 1.221 36 C CA 0.100 58.806 59.018 -0.520 0.000 1.697 36 C CB -1.329 26.346 27.740 -0.110 0.000 2.312 36 C HN 1.102 nan 8.230 nan 0.000 0.509 37 A N 7.939 130.388 122.820 -0.618 0.000 1.841 37 A HA 0.048 4.370 4.320 0.002 0.000 0.214 37 A C 0.165 177.565 177.584 -0.307 0.000 1.195 37 A CA 1.641 53.453 52.037 -0.374 0.000 0.611 37 A CB -1.490 17.459 19.000 -0.086 0.000 0.835 37 A HN 0.790 nan 8.150 nan 0.000 0.443 38 P HA -0.110 nan 4.420 nan 0.000 0.222 38 P C 0.605 177.695 177.300 -0.350 0.000 1.147 38 P CA 1.042 63.975 63.100 -0.278 0.000 0.790 38 P CB 0.006 31.543 31.700 -0.271 0.000 0.780 39 K N -0.273 119.839 120.400 -0.480 0.000 2.379 39 K HA 0.091 4.412 4.320 0.002 0.000 0.194 39 K C 0.589 176.966 176.600 -0.373 0.000 1.031 39 K CA -0.168 55.781 56.287 -0.563 0.000 1.037 39 K CB -0.209 31.683 32.500 -1.013 0.000 0.824 39 K HN 0.043 nan 8.250 nan 0.000 0.516 40 K N 1.579 121.768 120.400 -0.352 0.000 3.148 40 K HA -0.222 4.100 4.320 0.002 0.000 0.267 40 K C -0.308 176.237 176.600 -0.091 0.000 0.996 40 K CA 0.750 56.925 56.287 -0.186 0.000 0.737 40 K CB -1.058 31.428 32.500 -0.023 0.000 1.308 40 K HN 0.318 nan 8.250 nan 0.000 0.470 41 E N 0.507 120.572 120.200 -0.225 0.000 2.331 41 E HA 0.256 4.608 4.350 0.002 0.000 0.275 41 E C -1.266 175.394 176.600 0.101 0.000 0.895 41 E CA -1.018 55.405 56.400 0.038 0.000 0.753 41 E CB 1.361 31.135 29.700 0.124 0.000 1.216 41 E HN 0.142 nan 8.360 nan 0.000 0.434 42 K N 3.518 124.065 120.400 0.244 0.000 2.316 42 K HA 0.245 4.566 4.320 0.002 0.000 0.289 42 K C -0.236 176.506 176.600 0.236 0.000 1.070 42 K CA -0.420 56.026 56.287 0.265 0.000 0.928 42 K CB 0.584 33.225 32.500 0.235 0.000 1.039 42 K HN 0.373 nan 8.250 nan 0.000 0.480 43 V N 0.659 120.719 119.914 0.244 0.000 3.096 43 V HA 0.848 4.970 4.120 0.002 0.000 0.319 43 V C -0.465 175.691 176.094 0.102 0.000 1.103 43 V CA -1.078 61.346 62.300 0.206 0.000 1.016 43 V CB 1.526 33.515 31.823 0.276 0.000 1.090 43 V HN 0.765 nan 8.190 nan 0.000 0.449 44 A N 2.214 125.045 122.820 0.019 0.000 2.305 44 A HA 0.868 5.189 4.320 0.002 0.000 0.322 44 A C -0.494 177.025 177.584 -0.109 0.000 1.187 44 A CA -0.689 51.321 52.037 -0.046 0.000 0.825 44 A CB 0.366 19.331 19.000 -0.058 0.000 1.164 44 A HN 0.855 nan 8.150 nan 0.000 0.498 45 I N 1.761 122.229 120.570 -0.170 0.000 2.418 45 I HA 0.306 4.478 4.170 0.002 0.000 0.287 45 I C -0.046 175.889 176.117 -0.304 0.000 1.008 45 I CA -0.535 60.592 61.300 -0.288 0.000 1.104 45 I CB 2.013 39.731 38.000 -0.469 0.000 1.264 45 I HN 0.681 nan 8.210 nan 0.000 0.438 46 K N 6.799 127.053 120.400 -0.243 0.000 2.262 46 K HA 0.370 4.692 4.320 0.002 0.000 0.282 46 K C -0.513 175.934 176.600 -0.255 0.000 1.066 46 K CA -0.501 55.667 56.287 -0.198 0.000 0.901 46 K CB 0.641 33.079 32.500 -0.104 0.000 1.089 46 K HN 0.492 nan 8.250 nan 0.000 0.476 47 R N 5.340 125.660 120.500 -0.300 0.000 2.198 47 R HA 0.306 4.647 4.340 0.002 0.000 0.339 47 R C -0.459 175.790 176.300 -0.086 0.000 1.020 47 R CA -0.466 55.462 56.100 -0.286 0.000 0.864 47 R CB 0.535 30.601 30.300 -0.390 0.000 1.105 47 R HN 0.551 nan 8.270 nan 0.000 0.463 48 I N 2.498 123.066 120.570 -0.003 0.000 2.339 48 I HA 0.098 4.269 4.170 0.002 0.000 0.290 48 I C 0.420 176.566 176.117 0.047 0.000 0.994 48 I CA -0.586 60.724 61.300 0.017 0.000 1.191 48 I CB 1.308 39.320 38.000 0.019 0.000 1.343 48 I HN 0.385 nan 8.210 nan 0.000 0.458 49 N N 6.853 125.576 118.700 0.037 0.000 2.402 49 N HA 0.122 4.863 4.740 0.002 0.000 0.259 49 N C 0.868 176.401 175.510 0.039 0.000 1.167 49 N CA 0.059 53.136 53.050 0.045 0.000 0.949 49 N CB 0.916 39.425 38.487 0.036 0.000 1.212 49 N HN 0.619 nan 8.380 nan 0.000 0.493 50 L N 3.252 124.501 121.223 0.043 0.000 2.083 50 L HA -0.178 4.163 4.340 0.002 0.000 0.209 50 L C 2.069 178.960 176.870 0.033 0.000 1.083 50 L CA 1.311 56.175 54.840 0.040 0.000 0.752 50 L CB -0.126 41.956 42.059 0.038 0.000 0.899 50 L HN 0.553 nan 8.230 nan 0.000 0.433 51 E N 0.247 120.465 120.200 0.031 0.000 2.007 51 E HA -0.246 4.105 4.350 0.002 0.000 0.194 51 E C 2.182 178.794 176.600 0.021 0.000 0.999 51 E CA 1.359 57.774 56.400 0.025 0.000 0.811 51 E CB -0.115 29.599 29.700 0.024 0.000 0.762 51 E HN 0.382 nan 8.360 nan 0.000 0.450 52 K N 0.195 120.608 120.400 0.021 0.000 2.113 52 K HA -0.154 4.167 4.320 0.002 0.000 0.208 52 K C 2.055 178.662 176.600 0.013 0.000 1.047 52 K CA 1.366 57.663 56.287 0.016 0.000 0.928 52 K CB -0.227 32.282 32.500 0.016 0.000 0.716 52 K HN 0.209 nan 8.250 nan 0.000 0.446 53 C N 0.905 120.215 119.300 0.017 0.000 2.576 53 C HA 0.066 4.527 4.460 0.002 0.000 0.267 53 C C 0.318 175.318 174.990 0.016 0.000 1.364 53 C CA -0.165 58.862 59.018 0.015 0.000 1.723 53 C CB -1.241 26.514 27.740 0.026 0.000 1.778 53 C HN 0.525 nan 8.230 nan 0.000 0.572 54 Q N 0.107 119.917 119.800 0.018 0.000 2.475 54 Q HA -0.215 4.126 4.340 0.002 0.000 0.280 54 Q C 0.290 176.308 176.000 0.031 0.000 1.234 54 Q CA 1.067 56.880 55.803 0.018 0.000 0.873 54 Q CB -1.635 27.106 28.738 0.005 0.000 1.256 54 Q HN 0.701 nan 8.270 nan 0.000 0.475 55 T N -1.214 113.367 114.554 0.046 0.000 2.807 55 T HA 0.731 5.083 4.350 0.002 0.000 0.277 55 T C -0.795 173.937 174.700 0.053 0.000 1.006 55 T CA 0.223 62.366 62.100 0.071 0.000 1.006 55 T CB 1.996 70.936 68.868 0.119 0.000 1.274 55 T HN 0.354 nan 8.240 nan 0.000 0.569 56 S N 0.772 116.504 115.700 0.052 0.000 2.607 56 S HA 0.409 4.881 4.470 0.002 0.000 0.273 56 S C 0.996 175.606 174.600 0.018 0.000 1.148 56 S CA -0.863 57.356 58.200 0.031 0.000 0.833 56 S CB 1.305 64.520 63.200 0.025 0.000 1.130 56 S HN 0.540 nan 8.310 nan 0.000 0.470 57 M N 1.403 121.010 119.600 0.010 0.000 2.202 57 M HA -0.080 4.402 4.480 0.002 0.000 0.262 57 M C 1.013 177.303 176.300 -0.017 0.000 1.063 57 M CA 1.472 56.771 55.300 -0.002 0.000 1.097 57 M CB -1.615 30.989 32.600 0.007 0.000 1.382 57 M HN 0.752 nan 8.290 nan 0.000 0.413 58 D N -0.020 120.374 120.400 -0.009 0.000 2.097 58 D HA -0.161 4.480 4.640 0.002 0.000 0.195 58 D C 1.929 178.208 176.300 -0.035 0.000 0.989 58 D CA 1.088 55.078 54.000 -0.017 0.000 0.827 58 D CB -0.171 40.626 40.800 -0.004 0.000 0.966 58 D HN 0.489 nan 8.370 nan 0.000 0.456 59 E N -0.046 120.141 120.200 -0.021 0.000 2.204 59 E HA -0.088 4.263 4.350 0.002 0.000 0.194 59 E C 1.824 178.329 176.600 -0.159 0.000 0.989 59 E CA 0.408 56.788 56.400 -0.033 0.000 0.824 59 E CB 0.079 29.816 29.700 0.061 0.000 0.756 59 E HN 0.256 nan 8.360 nan 0.000 0.477 60 L N 0.616 121.752 121.223 -0.146 0.000 2.567 60 L HA 0.050 4.392 4.340 0.002 0.000 0.225 60 L C 2.070 178.808 176.870 -0.221 0.000 1.119 60 L CA -0.172 54.525 54.840 -0.240 0.000 0.871 60 L CB 0.041 42.020 42.059 -0.133 0.000 1.036 60 L HN 0.217 nan 8.230 nan 0.000 0.459 61 L N -0.053 121.079 121.223 -0.151 0.000 2.083 61 L HA -0.212 4.129 4.340 0.002 0.000 0.209 61 L C 2.383 179.169 176.870 -0.139 0.000 1.083 61 L CA 1.529 56.302 54.840 -0.112 0.000 0.752 61 L CB -0.372 41.649 42.059 -0.064 0.000 0.899 61 L HN 0.284 nan 8.230 nan 0.000 0.433 62 K N -0.476 119.819 120.400 -0.175 0.000 2.148 62 K HA -0.130 4.191 4.320 0.002 0.000 0.204 62 K C 2.031 178.488 176.600 -0.237 0.000 1.050 62 K CA 0.735 56.917 56.287 -0.174 0.000 0.942 62 K CB 0.153 32.559 32.500 -0.157 0.000 0.724 62 K HN 0.224 nan 8.250 nan 0.000 0.446 63 E N 0.833 120.828 120.200 -0.341 0.000 2.051 63 E HA -0.171 4.180 4.350 0.002 0.000 0.192 63 E C 2.039 178.424 176.600 -0.360 0.000 0.991 63 E CA 1.078 57.232 56.400 -0.410 0.000 0.799 63 E CB -0.199 29.191 29.700 -0.516 0.000 0.748 63 E HN 0.338 nan 8.360 nan 0.000 0.449 64 I N 1.397 121.800 120.570 -0.278 0.000 2.226 64 I HA -0.313 3.859 4.170 0.002 0.000 0.245 64 I C 2.650 178.642 176.117 -0.208 0.000 1.100 64 I CA 1.202 62.354 61.300 -0.247 0.000 1.374 64 I CB -0.285 37.648 38.000 -0.111 0.000 1.057 64 I HN 0.104 nan 8.210 nan 0.000 0.413 65 Q N 0.485 120.206 119.800 -0.131 0.000 2.096 65 Q HA -0.236 4.105 4.340 0.002 0.000 0.204 65 Q C 2.484 178.443 176.000 -0.068 0.000 0.982 65 Q CA 1.870 57.632 55.803 -0.067 0.000 0.850 65 Q CB -0.326 28.381 28.738 -0.052 0.000 0.901 65 Q HN 0.610 nan 8.270 nan 0.000 0.422 66 A N 0.798 123.553 122.820 -0.108 0.000 1.902 66 A HA -0.194 4.127 4.320 0.002 0.000 0.217 66 A C 2.074 179.676 177.584 0.031 0.000 1.181 66 A CA 1.455 53.475 52.037 -0.028 0.000 0.623 66 A CB -0.515 18.438 19.000 -0.078 0.000 0.818 66 A HN 0.290 nan 8.150 nan 0.000 0.443 67 M N 0.492 119.977 119.600 -0.192 0.000 2.108 67 M HA -0.158 4.323 4.480 0.002 0.000 0.261 67 M C 2.307 178.434 176.300 -0.288 0.000 1.066 67 M CA 1.892 57.010 55.300 -0.304 0.000 1.107 67 M CB -0.360 31.751 32.600 -0.814 0.000 1.356 67 M HN 0.613 nan 8.290 nan 0.000 0.406 68 S N -0.754 114.847 115.700 -0.165 0.000 2.561 68 S HA -0.058 4.413 4.470 0.002 0.000 0.225 68 S C 1.574 176.280 174.600 0.177 0.000 0.977 68 S CA 0.556 58.885 58.200 0.215 0.000 0.926 68 S CB -0.224 63.145 63.200 0.283 0.000 0.769 68 S HN 0.553 nan 8.310 nan 0.000 0.533 69 Q N -0.423 119.372 119.800 -0.009 0.000 2.373 69 Q HA 0.261 4.603 4.340 0.002 0.000 0.210 69 Q C -0.067 175.846 176.000 -0.145 0.000 0.913 69 Q CA 0.236 56.046 55.803 0.011 0.000 0.911 69 Q CB 0.413 29.178 28.738 0.045 0.000 1.040 69 Q HN 0.503 nan 8.270 nan 0.000 0.521 70 C N 2.762 121.901 119.300 -0.267 0.000 2.135 70 C HA 0.337 4.798 4.460 0.002 0.000 0.345 70 C C -0.515 174.317 174.990 -0.262 0.000 1.067 70 C CA -0.785 58.178 59.018 -0.091 0.000 1.517 70 C CB -1.307 26.418 27.740 -0.024 0.000 1.923 70 C HN 0.304 nan 8.230 nan 0.000 0.466 71 H N 2.619 121.793 119.070 0.174 0.000 2.529 71 H HA 0.554 5.112 4.556 0.002 0.000 0.348 71 H C -0.460 174.700 175.328 -0.281 0.000 1.079 71 H CA -0.129 55.924 56.048 0.008 0.000 1.198 71 H CB 1.662 31.467 29.762 0.071 0.000 1.521 71 H HN 0.711 nan 8.280 nan 0.000 0.514 72 H N 3.338 122.230 119.070 -0.296 0.000 3.094 72 H HA 0.086 4.643 4.556 0.002 0.000 0.346 72 H C -2.366 172.838 175.328 -0.206 0.000 1.238 72 H CA -1.449 54.306 56.048 -0.487 0.000 1.209 72 H CB 3.023 32.243 29.762 -0.904 0.000 1.911 72 H HN 0.280 nan 8.280 nan 0.000 0.540 73 P HA -0.044 nan 4.420 nan 0.000 0.222 73 P C 0.053 177.322 177.300 -0.052 0.000 1.147 73 P CA 1.034 64.001 63.100 -0.222 0.000 0.790 73 P CB 0.279 31.810 31.700 -0.282 0.000 0.780 74 N N -0.676 118.107 118.700 0.138 0.000 2.279 74 N HA 0.228 4.970 4.740 0.002 0.000 0.226 74 N C -0.090 175.485 175.510 0.107 0.000 1.126 74 N CA -0.090 53.056 53.050 0.159 0.000 0.846 74 N CB 0.042 38.640 38.487 0.185 0.000 1.050 74 N HN 0.160 nan 8.380 nan 0.000 0.502 75 I N 0.585 121.209 120.570 0.090 0.000 2.466 75 I HA 0.205 4.376 4.170 0.002 0.000 0.289 75 I C -0.235 175.923 176.117 0.069 0.000 1.026 75 I CA -1.044 60.294 61.300 0.062 0.000 1.078 75 I CB 2.225 40.241 38.000 0.027 0.000 1.249 75 I HN -0.228 nan 8.210 nan 0.000 0.429 76 V N 5.006 124.962 119.914 0.070 0.000 2.644 76 V HA -0.062 4.059 4.120 0.002 0.000 0.305 76 V C 0.670 176.782 176.094 0.030 0.000 1.053 76 V CA 0.308 62.629 62.300 0.036 0.000 1.186 76 V CB 0.704 32.545 31.823 0.031 0.000 0.895 76 V HN 0.785 nan 8.190 nan 0.000 0.490 77 S N 4.875 120.549 115.700 -0.043 0.000 2.515 77 S HA 0.123 4.595 4.470 0.002 0.000 0.285 77 S C -0.423 174.023 174.600 -0.256 0.000 1.265 77 S CA -0.046 58.108 58.200 -0.077 0.000 1.079 77 S CB -0.270 62.861 63.200 -0.115 0.000 0.877 77 S HN 0.596 nan 8.310 nan 0.000 0.493 78 Y N 5.026 125.263 120.300 -0.105 0.000 2.336 78 Y HA 0.324 4.876 4.550 0.002 0.000 0.335 78 Y C -0.076 175.788 175.900 -0.060 0.000 1.046 78 Y CA -0.242 57.785 58.100 -0.121 0.000 1.198 78 Y CB 0.254 38.746 38.460 0.054 0.000 1.182 78 Y HN 0.647 nan 8.280 nan 0.000 0.502 79 Y N 2.785 122.589 120.300 -0.825 0.000 2.284 79 Y HA 0.240 4.792 4.550 0.002 0.000 0.293 79 Y C 1.291 176.675 175.900 -0.860 0.000 1.140 79 Y CA 0.673 58.182 58.100 -0.985 0.000 1.153 79 Y CB -0.154 37.287 38.460 -1.697 0.000 1.114 79 Y HN 0.623 nan 8.280 nan 0.000 0.521 80 T N -1.194 112.898 114.554 -0.772 0.000 2.658 80 T HA 0.574 4.926 4.350 0.002 0.000 0.305 80 T C -1.749 172.830 174.700 -0.202 0.000 1.551 80 T CA -0.208 61.660 62.100 -0.387 0.000 0.985 80 T CB 0.886 69.829 68.868 0.125 0.000 1.731 80 T HN 0.137 nan 8.240 nan 0.000 0.486 81 S N 0.779 116.588 115.700 0.182 0.000 2.550 81 S HA 0.909 5.380 4.470 0.002 0.000 0.270 81 S C -1.593 173.182 174.600 0.293 0.000 1.145 81 S CA -0.889 57.409 58.200 0.164 0.000 0.852 81 S CB 1.633 64.976 63.200 0.239 0.000 1.119 81 S HN 1.229 nan 8.310 nan 0.000 0.465 82 F N -1.747 118.243 119.950 0.066 0.000 2.719 82 F HA 0.725 5.253 4.527 0.003 0.000 0.309 82 F C -1.580 174.181 175.800 -0.064 0.000 1.138 82 F CA -1.419 56.578 58.000 -0.005 0.000 0.943 82 F CB 0.573 39.548 39.000 -0.040 0.000 1.304 82 F HN 0.461 nan 8.300 nan 0.000 0.445 83 V N 2.438 122.380 119.914 0.046 0.000 2.498 83 V HA 0.523 4.645 4.120 0.002 0.000 0.279 83 V C -0.350 175.649 176.094 -0.159 0.000 1.048 83 V CA -0.670 61.587 62.300 -0.072 0.000 0.967 83 V CB 1.250 33.067 31.823 -0.010 0.000 0.988 83 V HN 0.673 nan 8.190 nan 0.000 0.473 84 V N 6.512 126.204 119.914 -0.371 0.000 2.326 84 V HA 0.427 4.549 4.120 0.002 0.000 0.281 84 V C 0.599 176.607 176.094 -0.143 0.000 1.015 84 V CA -0.556 61.518 62.300 -0.377 0.000 0.823 84 V CB 0.411 31.693 31.823 -0.902 0.000 1.009 84 V HN 0.993 nan 8.190 nan 0.000 0.436 85 K N 3.032 123.390 120.400 -0.070 0.000 6.395 85 K HA -0.297 4.025 4.320 0.002 0.000 0.314 85 K C 0.780 177.383 176.600 0.005 0.000 0.630 85 K CA 2.318 58.596 56.287 -0.015 0.000 1.058 85 K CB -0.804 31.702 32.500 0.011 0.000 0.792 85 K HN 0.923 nan 8.250 nan 0.000 0.909 86 D N 1.324 121.742 120.400 0.031 0.000 2.433 86 D HA 0.146 4.788 4.640 0.002 0.000 0.211 86 D C -0.204 176.133 176.300 0.061 0.000 1.114 86 D CA 0.163 54.187 54.000 0.040 0.000 0.837 86 D CB 0.223 41.048 40.800 0.041 0.000 0.984 86 D HN 0.374 nan 8.370 nan 0.000 0.505 87 E N 0.007 120.262 120.200 0.091 0.000 2.212 87 E HA 0.459 4.811 4.350 0.002 0.000 0.270 87 E C -1.087 175.591 176.600 0.130 0.000 0.956 87 E CA -1.256 55.237 56.400 0.155 0.000 0.825 87 E CB 2.363 32.255 29.700 0.322 0.000 1.167 87 E HN 0.022 nan 8.360 nan 0.000 0.400 88 L N 2.326 123.631 121.223 0.137 0.000 2.289 88 L HA 0.403 4.745 4.340 0.002 0.000 0.285 88 L C -1.654 175.342 176.870 0.211 0.000 1.049 88 L CA -0.321 54.577 54.840 0.097 0.000 0.804 88 L CB 0.392 42.478 42.059 0.046 0.000 1.195 88 L HN 0.451 nan 8.230 nan 0.000 0.428 89 W N 6.680 127.761 121.300 -0.365 0.000 2.349 89 W HA 0.521 5.183 4.660 0.003 0.000 0.309 89 W C -0.960 175.296 176.519 -0.438 0.000 1.083 89 W CA -0.897 56.150 57.345 -0.497 0.000 1.224 89 W CB 0.916 29.822 29.460 -0.924 0.000 1.256 89 W HN 0.320 nan 8.180 nan 0.000 0.461 90 L N 4.778 125.946 121.223 -0.092 0.000 2.265 90 L HA 0.470 4.812 4.340 0.002 0.000 0.289 90 L C -0.122 176.665 176.870 -0.139 0.000 1.033 90 L CA -0.999 53.819 54.840 -0.037 0.000 0.814 90 L CB 0.670 42.752 42.059 0.038 0.000 1.203 90 L HN -0.064 nan 8.230 nan 0.000 0.423 91 V N 5.437 125.232 119.914 -0.198 0.000 2.394 91 V HA 0.552 4.673 4.120 0.002 0.000 0.282 91 V C 0.241 176.102 176.094 -0.388 0.000 1.031 91 V CA -0.364 61.792 62.300 -0.240 0.000 0.881 91 V CB 1.368 33.097 31.823 -0.157 0.000 0.982 91 V HN 0.850 nan 8.190 nan 0.000 0.451 92 M N 2.497 121.857 119.600 -0.400 0.000 2.683 92 M HA 0.623 5.104 4.480 0.002 0.000 0.274 92 M C -0.817 175.091 176.300 -0.653 0.000 1.272 92 M CA -1.038 53.879 55.300 -0.638 0.000 0.833 92 M CB 2.138 34.561 32.600 -0.295 0.000 1.708 92 M HN 0.354 nan 8.290 nan 0.000 0.463 93 K N 1.341 121.270 120.400 -0.786 0.000 2.448 93 K HA 0.263 4.585 4.320 0.002 0.000 0.278 93 K C -1.185 175.354 176.600 -0.101 0.000 1.009 93 K CA -0.421 55.684 56.287 -0.303 0.000 0.995 93 K CB 0.700 33.095 32.500 -0.176 0.000 0.917 93 K HN 0.707 nan 8.250 nan 0.000 0.481 94 L N 5.973 127.206 121.223 0.017 0.000 2.315 94 L HA 0.184 4.525 4.340 0.002 0.000 0.283 94 L C -1.126 175.763 176.870 0.031 0.000 1.089 94 L CA -0.036 54.820 54.840 0.027 0.000 0.833 94 L CB 0.536 42.635 42.059 0.067 0.000 1.170 94 L HN 0.493 nan 8.230 nan 0.000 0.442 95 L N 5.603 126.835 121.223 0.014 0.000 2.335 95 L HA 0.296 4.638 4.340 0.002 0.000 0.268 95 L C 1.363 178.245 176.870 0.019 0.000 1.037 95 L CA 0.123 54.975 54.840 0.020 0.000 0.895 95 L CB 0.430 42.498 42.059 0.015 0.000 1.266 95 L HN 0.907 nan 8.230 nan 0.000 0.439 96 S N 0.623 116.338 115.700 0.025 0.000 2.428 96 S HA -0.097 4.375 4.470 0.002 0.000 0.230 96 S C 1.902 176.510 174.600 0.013 0.000 1.014 96 S CA 0.722 58.934 58.200 0.020 0.000 0.957 96 S CB -0.186 63.030 63.200 0.027 0.000 0.784 96 S HN 0.654 nan 8.310 nan 0.000 0.499 97 G N 1.703 110.512 108.800 0.016 0.000 2.516 97 G HA2 0.288 4.249 3.960 0.002 0.000 0.221 97 G HA3 0.288 4.249 3.960 0.002 0.000 0.221 97 G C 1.025 175.930 174.900 0.009 0.000 1.107 97 G CA 0.503 45.611 45.100 0.013 0.000 0.747 97 G HN 1.177 nan 8.290 nan 0.000 0.567 98 G N -0.837 107.968 108.800 0.008 0.000 2.562 98 G HA2 0.039 4.001 3.960 0.002 0.000 0.250 98 G HA3 0.039 4.001 3.960 0.002 0.000 0.250 98 G C 0.287 175.194 174.900 0.012 0.000 1.269 98 G CA 0.680 45.783 45.100 0.006 0.000 0.919 98 G HN 1.682 nan 8.290 nan 0.000 0.574 99 S N -1.645 114.062 115.700 0.012 0.000 2.704 99 S HA 0.671 5.142 4.470 0.002 0.000 0.305 99 S C 1.270 175.882 174.600 0.020 0.000 1.107 99 S CA 0.239 58.450 58.200 0.018 0.000 0.993 99 S CB 1.876 65.087 63.200 0.018 0.000 1.110 99 S HN 1.562 nan 8.310 nan 0.000 0.534 100 V N 1.160 121.088 119.914 0.022 0.000 2.469 100 V HA -0.136 3.985 4.120 0.002 0.000 0.251 100 V C 2.298 178.403 176.094 0.018 0.000 1.064 100 V CA 1.995 64.309 62.300 0.022 0.000 1.066 100 V CB -1.078 30.757 31.823 0.021 0.000 0.667 100 V HN 0.815 nan 8.190 nan 0.000 0.461 101 L N 0.250 121.481 121.223 0.013 0.000 2.093 101 L HA -0.116 4.226 4.340 0.002 0.000 0.208 101 L C 2.100 178.978 176.870 0.013 0.000 1.085 101 L CA 1.884 56.728 54.840 0.008 0.000 0.755 101 L CB -0.838 41.224 42.059 0.006 0.000 0.904 101 L HN 0.284 nan 8.230 nan 0.000 0.435 102 D N 0.011 120.419 120.400 0.014 0.000 2.133 102 D HA -0.251 4.391 4.640 0.002 0.000 0.195 102 D C 2.286 178.612 176.300 0.042 0.000 0.997 102 D CA 2.062 56.071 54.000 0.015 0.000 0.840 102 D CB -0.151 40.650 40.800 0.001 0.000 0.947 102 D HN 0.460 nan 8.370 nan 0.000 0.452 103 I N 0.629 121.229 120.570 0.049 0.000 2.202 103 I HA -0.217 3.954 4.170 0.002 0.000 0.242 103 I C 2.493 178.655 176.117 0.075 0.000 1.091 103 I CA 0.673 62.021 61.300 0.080 0.000 1.368 103 I CB -0.197 37.839 38.000 0.059 0.000 1.058 103 I HN -0.046 nan 8.210 nan 0.000 0.410 104 I N 0.840 121.432 120.570 0.038 0.000 2.163 104 I HA -0.323 3.849 4.170 0.002 0.000 0.243 104 I C 2.531 178.652 176.117 0.006 0.000 1.085 104 I CA 1.611 62.919 61.300 0.014 0.000 1.347 104 I CB -0.435 37.560 38.000 -0.009 0.000 1.044 104 I HN 0.176 nan 8.210 nan 0.000 0.408 105 K N -0.508 119.903 120.400 0.018 0.000 2.097 105 K HA -0.249 4.072 4.320 0.002 0.000 0.206 105 K C 2.210 178.847 176.600 0.062 0.000 1.049 105 K CA 1.400 57.695 56.287 0.013 0.000 0.933 105 K CB -0.286 32.224 32.500 0.016 0.000 0.717 105 K HN 0.312 nan 8.250 nan 0.000 0.442 106 H N 0.935 119.991 119.070 -0.023 0.000 2.363 106 H HA 0.022 4.579 4.556 0.002 0.000 0.301 106 H C 1.770 177.092 175.328 -0.009 0.000 1.074 106 H CA 1.329 57.369 56.048 -0.013 0.000 1.354 106 H CB -0.123 29.637 29.762 -0.003 0.000 1.397 106 H HN 0.052 nan 8.280 nan 0.000 0.516 107 I N -0.697 119.853 120.570 -0.033 0.000 2.226 107 I HA -0.230 3.941 4.170 0.002 0.000 0.245 107 I C 2.352 178.442 176.117 -0.045 0.000 1.100 107 I CA 0.904 62.161 61.300 -0.071 0.000 1.374 107 I CB -0.090 37.907 38.000 -0.004 0.000 1.057 107 I HN 0.105 nan 8.210 nan 0.000 0.413 108 V N 0.682 120.536 119.914 -0.101 0.000 2.427 108 V HA -0.245 3.876 4.120 0.002 0.000 0.248 108 V C 2.612 178.591 176.094 -0.191 0.000 1.051 108 V CA 1.843 63.952 62.300 -0.318 0.000 1.048 108 V CB -0.940 30.644 31.823 -0.399 0.000 0.666 108 V HN 0.490 nan 8.190 nan 0.000 0.456 109 A N -0.408 122.366 122.820 -0.077 0.000 1.969 109 A HA -0.197 4.125 4.320 0.002 0.000 0.218 109 A C 2.225 179.805 177.584 -0.007 0.000 1.169 109 A CA 1.631 53.657 52.037 -0.019 0.000 0.635 109 A CB -0.371 18.656 19.000 0.045 0.000 0.810 109 A HN 0.532 nan 8.150 nan 0.000 0.445 110 K N -1.619 118.755 120.400 -0.044 0.000 2.432 110 K HA 0.151 4.473 4.320 0.002 0.000 0.196 110 K C 1.094 177.702 176.600 0.013 0.000 1.038 110 K CA 0.534 56.791 56.287 -0.050 0.000 0.986 110 K CB -0.100 32.308 32.500 -0.153 0.000 0.782 110 K HN 0.668 nan 8.250 nan 0.000 0.485 111 G N 1.604 110.454 108.800 0.083 0.000 2.136 111 G HA2 -0.275 3.686 3.960 0.002 0.000 0.242 111 G HA3 -0.275 3.686 3.960 0.002 0.000 0.242 111 G C 0.132 175.138 174.900 0.177 0.000 0.989 111 G CA 0.224 45.436 45.100 0.187 0.000 0.682 111 G HN 0.435 nan 8.290 nan 0.000 0.522 112 E N 0.318 120.617 120.200 0.165 0.000 2.394 112 E HA 0.127 4.478 4.350 0.002 0.000 0.191 112 E C 1.571 178.222 176.600 0.086 0.000 1.044 112 E CA 0.155 56.593 56.400 0.063 0.000 0.939 112 E CB -0.006 29.697 29.700 0.004 0.000 1.089 112 E HN 0.839 nan 8.360 nan 0.000 0.456 113 H N -0.832 118.228 119.070 -0.016 0.000 2.705 113 H HA 0.242 4.799 4.556 0.002 0.000 0.269 113 H C 0.019 175.354 175.328 0.012 0.000 0.998 113 H CA -0.371 55.676 56.048 -0.001 0.000 1.193 113 H CB -0.003 29.756 29.762 -0.006 0.000 1.485 113 H HN -0.124 nan 8.280 nan 0.000 0.521 114 K N 2.171 122.235 120.400 -0.561 0.000 2.436 114 K HA 0.011 4.333 4.320 0.002 0.000 0.275 114 K C 0.952 177.470 176.600 -0.137 0.000 0.999 114 K CA 0.895 56.968 56.287 -0.358 0.000 0.980 114 K CB 0.571 32.883 32.500 -0.313 0.000 0.919 114 K HN 0.408 nan 8.250 nan 0.000 0.484 115 S N -0.050 115.606 115.700 -0.074 0.000 3.146 115 S HA -0.207 4.264 4.470 0.002 0.000 0.285 115 S C 0.263 174.887 174.600 0.039 0.000 1.293 115 S CA 0.858 59.044 58.200 -0.023 0.000 1.137 115 S CB -2.142 61.025 63.200 -0.055 0.000 1.357 115 S HN 1.691 nan 8.310 nan 0.000 0.678 116 G N -1.798 107.060 108.800 0.097 0.000 2.362 116 G HA2 0.328 4.290 3.960 0.002 0.000 0.656 116 G HA3 0.328 4.290 3.960 0.002 0.000 0.656 116 G C -0.128 174.882 174.900 0.182 0.000 1.376 116 G CA -0.128 45.126 45.100 0.256 0.000 0.971 116 G HN 1.159 nan 8.290 nan 0.000 0.636 117 V N 0.541 120.577 119.914 0.204 0.000 2.597 117 V HA 0.391 4.513 4.120 0.002 0.000 0.220 117 V C 1.566 177.725 176.094 0.109 0.000 1.134 117 V CA 0.801 63.177 62.300 0.127 0.000 1.159 117 V CB -0.743 31.124 31.823 0.073 0.000 0.788 117 V HN 0.631 nan 8.190 nan 0.000 0.502 118 L N 1.758 123.045 121.223 0.106 0.000 2.334 118 L HA 0.352 4.693 4.340 0.002 0.000 0.277 118 L C -0.317 176.622 176.870 0.115 0.000 1.075 118 L CA -0.740 54.147 54.840 0.078 0.000 0.804 118 L CB 0.763 42.852 42.059 0.049 0.000 1.174 118 L HN 0.537 nan 8.230 nan 0.000 0.438 119 D N 0.348 120.767 120.400 0.033 0.000 2.360 119 D HA -0.008 4.633 4.640 0.002 0.000 0.242 119 D C 0.735 177.035 176.300 -0.000 0.000 1.184 119 D CA -0.391 53.592 54.000 -0.027 0.000 0.930 119 D CB 0.692 41.444 40.800 -0.080 0.000 1.161 119 D HN 0.516 nan 8.370 nan 0.000 0.447 120 E N -0.319 119.853 120.200 -0.045 0.000 2.070 120 E HA -0.248 4.103 4.350 0.002 0.000 0.197 120 E C 1.952 178.508 176.600 -0.073 0.000 1.004 120 E CA 1.988 58.379 56.400 -0.016 0.000 0.805 120 E CB -0.096 29.604 29.700 0.001 0.000 0.744 120 E HN 0.640 nan 8.360 nan 0.000 0.451 121 S N 0.076 115.719 115.700 -0.095 0.000 2.406 121 S HA -0.127 4.345 4.470 0.002 0.000 0.228 121 S C 2.188 176.756 174.600 -0.054 0.000 1.020 121 S CA 1.474 59.607 58.200 -0.113 0.000 0.965 121 S CB -0.568 62.581 63.200 -0.086 0.000 0.798 121 S HN 0.339 nan 8.310 nan 0.000 0.488 122 T N 0.930 115.473 114.554 -0.018 0.000 2.942 122 T HA 0.223 4.575 4.350 0.002 0.000 0.265 122 T C 1.826 176.554 174.700 0.047 0.000 1.062 122 T CA 0.633 62.741 62.100 0.014 0.000 1.139 122 T CB -0.727 68.149 68.868 0.014 0.000 0.883 122 T HN 0.383 nan 8.240 nan 0.000 0.468 123 I N 2.049 122.653 120.570 0.057 0.000 2.208 123 I HA -0.150 4.021 4.170 0.002 0.000 0.245 123 I C 3.178 179.437 176.117 0.236 0.000 1.097 123 I CA 1.259 62.629 61.300 0.117 0.000 1.363 123 I CB -0.587 37.448 38.000 0.057 0.000 1.051 123 I HN 0.325 nan 8.210 nan 0.000 0.413 124 A N 0.434 123.336 122.820 0.136 0.000 1.902 124 A HA -0.204 4.117 4.320 0.002 0.000 0.217 124 A C 2.391 180.120 177.584 0.241 0.000 1.181 124 A CA 2.487 54.586 52.037 0.103 0.000 0.623 124 A CB -1.098 17.669 19.000 -0.388 0.000 0.818 124 A HN 0.391 nan 8.150 nan 0.000 0.443 125 T N 0.437 115.060 114.554 0.115 0.000 2.708 125 T HA -0.100 4.252 4.350 0.002 0.000 0.266 125 T C 1.831 176.605 174.700 0.124 0.000 1.037 125 T CA 1.597 63.756 62.100 0.098 0.000 1.146 125 T CB -0.423 68.475 68.868 0.051 0.000 0.865 125 T HN 0.428 nan 8.240 nan 0.000 0.435 126 I N 0.595 121.244 120.570 0.132 0.000 2.202 126 I HA -0.093 4.078 4.170 0.002 0.000 0.242 126 I C 2.304 178.527 176.117 0.176 0.000 1.091 126 I CA 1.219 62.594 61.300 0.125 0.000 1.368 126 I CB -0.370 37.690 38.000 0.099 0.000 1.058 126 I HN 0.179 nan 8.210 nan 0.000 0.410 127 L N 0.244 121.639 121.223 0.286 0.000 2.179 127 L HA -0.120 4.221 4.340 0.002 0.000 0.208 127 L C 2.767 179.815 176.870 0.296 0.000 1.096 127 L CA 0.756 55.846 54.840 0.416 0.000 0.779 127 L CB -0.573 41.839 42.059 0.588 0.000 0.922 127 L HN 0.266 nan 8.230 nan 0.000 0.443 128 R N 0.590 121.180 120.500 0.150 0.000 2.103 128 R HA -0.202 4.140 4.340 0.002 0.000 0.242 128 R C 1.977 178.254 176.300 -0.039 0.000 1.142 128 R CA 1.651 57.690 56.100 -0.103 0.000 0.960 128 R CB -0.044 30.266 30.300 0.016 0.000 0.858 128 R HN 0.340 nan 8.270 nan 0.000 0.439 129 E N 0.211 120.437 120.200 0.043 0.000 2.106 129 E HA -0.117 4.234 4.350 0.002 0.000 0.192 129 E C 2.174 178.795 176.600 0.035 0.000 0.984 129 E CA 1.105 57.529 56.400 0.041 0.000 0.806 129 E CB -0.283 29.449 29.700 0.055 0.000 0.750 129 E HN 0.231 nan 8.360 nan 0.000 0.458 130 V N 1.816 121.776 119.914 0.076 0.000 2.295 130 V HA -0.238 3.883 4.120 0.002 0.000 0.246 130 V C 2.590 178.664 176.094 -0.033 0.000 1.049 130 V CA 1.383 63.730 62.300 0.078 0.000 1.024 130 V CB -0.590 31.365 31.823 0.220 0.000 0.648 130 V HN 0.183 nan 8.190 nan 0.000 0.447 131 L N -0.343 120.814 121.223 -0.111 0.000 2.042 131 L HA -0.175 4.166 4.340 0.002 0.000 0.210 131 L C 2.815 179.541 176.870 -0.240 0.000 1.076 131 L CA 1.431 56.075 54.840 -0.327 0.000 0.749 131 L CB -0.682 41.074 42.059 -0.505 0.000 0.893 131 L HN 0.359 nan 8.230 nan 0.000 0.432 132 E N 0.157 120.267 120.200 -0.149 0.000 2.070 132 E HA -0.226 4.126 4.350 0.002 0.000 0.197 132 E C 2.146 178.616 176.600 -0.216 0.000 1.004 132 E CA 1.629 57.974 56.400 -0.090 0.000 0.805 132 E CB -0.586 29.146 29.700 0.053 0.000 0.744 132 E HN 0.563 nan 8.360 nan 0.000 0.451 133 G N 1.000 109.679 108.800 -0.203 0.000 2.408 133 G HA2 -0.175 3.786 3.960 0.002 0.000 0.217 133 G HA3 -0.175 3.786 3.960 0.002 0.000 0.217 133 G C 1.790 176.487 174.900 -0.338 0.000 1.150 133 G CA 0.460 45.366 45.100 -0.323 0.000 0.776 133 G HN 0.127 nan 8.290 nan 0.000 0.542 134 L N -0.151 120.873 121.223 -0.332 0.000 2.005 134 L HA -0.038 4.304 4.340 0.002 0.000 0.207 134 L C 2.822 179.294 176.870 -0.663 0.000 1.072 134 L CA 1.264 55.790 54.840 -0.525 0.000 0.744 134 L CB -0.551 41.248 42.059 -0.432 0.000 0.895 134 L HN 0.248 nan 8.230 nan 0.000 0.433 135 E N -0.502 119.462 120.200 -0.393 0.000 2.086 135 E HA -0.340 4.012 4.350 0.002 0.000 0.205 135 E C 2.059 178.498 176.600 -0.267 0.000 1.027 135 E CA 2.263 58.506 56.400 -0.262 0.000 0.830 135 E CB -0.324 29.277 29.700 -0.166 0.000 0.751 135 E HN 0.434 nan 8.360 nan 0.000 0.456 136 Y N 1.166 121.209 120.300 -0.429 0.000 2.128 136 Y HA -0.234 4.318 4.550 0.002 0.000 0.284 136 Y C 1.978 177.675 175.900 -0.338 0.000 1.154 136 Y CA 1.566 59.420 58.100 -0.410 0.000 1.149 136 Y CB -0.295 37.720 38.460 -0.741 0.000 0.976 136 Y HN -0.020 nan 8.280 nan 0.000 0.505 137 L N -0.888 120.050 121.223 -0.474 0.000 2.056 137 L HA -0.249 4.092 4.340 0.002 0.000 0.207 137 L C 2.410 179.113 176.870 -0.279 0.000 1.078 137 L CA 1.914 56.472 54.840 -0.469 0.000 0.749 137 L CB -0.755 41.075 42.059 -0.382 0.000 0.901 137 L HN 0.384 nan 8.230 nan 0.000 0.433 138 H N 0.031 118.936 119.070 -0.275 0.000 2.372 138 H HA -0.122 4.436 4.556 0.002 0.000 0.301 138 H C 2.193 177.272 175.328 -0.414 0.000 1.065 138 H CA 1.103 56.961 56.048 -0.316 0.000 1.364 138 H CB 0.140 29.678 29.762 -0.374 0.000 1.406 138 H HN 0.306 nan 8.280 nan 0.000 0.521 139 K N 0.683 120.927 120.400 -0.259 0.000 2.362 139 K HA -0.067 4.254 4.320 0.002 0.000 0.200 139 K C 0.938 177.393 176.600 -0.241 0.000 1.046 139 K CA 1.258 57.391 56.287 -0.257 0.000 0.952 139 K CB 0.123 32.501 32.500 -0.203 0.000 0.753 139 K HN 0.221 nan 8.250 nan 0.000 0.466 140 N N 0.731 119.249 118.700 -0.303 0.000 2.322 140 N HA 0.032 4.773 4.740 0.002 0.000 0.194 140 N C 0.382 175.790 175.510 -0.170 0.000 1.126 140 N CA 0.877 53.758 53.050 -0.280 0.000 0.845 140 N CB 1.036 39.240 38.487 -0.470 0.000 0.976 140 N HN 0.560 nan 8.380 nan 0.000 0.475 141 G N 0.986 109.707 108.800 -0.132 0.000 2.137 141 G HA2 -0.215 3.747 3.960 0.002 0.000 0.237 141 G HA3 -0.215 3.747 3.960 0.002 0.000 0.237 141 G C -0.110 174.797 174.900 0.012 0.000 1.002 141 G CA -0.070 44.996 45.100 -0.058 0.000 0.702 141 G HN 0.227 nan 8.290 nan 0.000 0.515 142 Q N -0.631 119.195 119.800 0.043 0.000 2.248 142 Q HA 0.789 5.131 4.340 0.002 0.000 0.263 142 Q C 0.339 176.524 176.000 0.309 0.000 1.007 142 Q CA -0.462 55.447 55.803 0.177 0.000 0.877 142 Q CB 2.150 30.985 28.738 0.162 0.000 1.315 142 Q HN 0.486 nan 8.270 nan 0.000 0.454 143 I N 0.546 121.343 120.570 0.377 0.000 2.608 143 I HA 0.199 4.370 4.170 0.002 0.000 0.295 143 I C 1.143 177.565 176.117 0.508 0.000 1.049 143 I CA -0.723 60.833 61.300 0.427 0.000 1.063 143 I CB 2.146 40.325 38.000 0.297 0.000 1.248 143 I HN 0.679 nan 8.210 nan 0.000 0.424 144 H N 5.285 124.617 119.070 0.437 0.000 2.329 144 H HA 0.121 4.679 4.556 0.002 0.000 0.306 144 H C 0.955 176.467 175.328 0.307 0.000 1.062 144 H CA 1.803 58.101 56.048 0.418 0.000 1.364 144 H CB 0.539 30.492 29.762 0.319 0.000 1.409 144 H HN 0.679 nan 8.280 nan 0.000 0.519 145 R N -0.958 119.793 120.500 0.420 0.000 3.590 145 R HA -0.164 4.178 4.340 0.002 0.000 0.463 145 R C -0.378 176.093 176.300 0.284 0.000 0.657 145 R CA 1.338 57.612 56.100 0.290 0.000 1.512 145 R CB -1.422 29.001 30.300 0.204 0.000 2.154 145 R HN 0.305 nan 8.270 nan 0.000 0.409 146 D N 0.617 121.314 120.400 0.494 0.000 2.945 146 D HA 0.223 4.864 4.640 0.002 0.000 0.366 146 D C -0.852 175.687 176.300 0.398 0.000 1.352 146 D CA -0.124 54.108 54.000 0.386 0.000 0.810 146 D CB 0.792 41.748 40.800 0.260 0.000 1.170 146 D HN -0.009 nan 8.370 nan 0.000 0.461 147 V N 2.241 122.328 119.914 0.289 0.000 2.508 147 V HA 0.375 4.496 4.120 0.002 0.000 0.281 147 V C 0.320 176.473 176.094 0.099 0.000 1.041 147 V CA 0.282 62.638 62.300 0.093 0.000 1.016 147 V CB 0.558 32.459 31.823 0.130 0.000 0.984 147 V HN 0.374 nan 8.190 nan 0.000 0.478 148 K N 3.190 123.621 120.400 0.052 0.000 2.736 148 K HA 0.628 4.950 4.320 0.002 0.000 0.290 148 K C 0.316 176.928 176.600 0.019 0.000 1.033 148 K CA -0.267 56.042 56.287 0.037 0.000 0.852 148 K CB 0.954 33.489 32.500 0.059 0.000 1.494 148 K HN 0.352 nan 8.250 nan 0.000 0.378 149 A N 0.945 123.766 122.820 0.003 0.000 1.940 149 A HA -0.066 4.256 4.320 0.002 0.000 0.219 149 A C 1.984 179.577 177.584 0.016 0.000 1.176 149 A CA 2.205 54.244 52.037 0.002 0.000 0.631 149 A CB -1.425 17.569 19.000 -0.011 0.000 0.814 149 A HN 0.882 nan 8.150 nan 0.000 0.446 150 G N -0.733 108.081 108.800 0.023 0.000 2.470 150 G HA2 -0.180 3.781 3.960 0.002 0.000 0.220 150 G HA3 -0.180 3.781 3.960 0.002 0.000 0.220 150 G C 1.047 175.971 174.900 0.040 0.000 1.121 150 G CA 0.906 46.023 45.100 0.029 0.000 0.766 150 G HN 0.531 nan 8.290 nan 0.000 0.553 151 N N 0.071 118.800 118.700 0.049 0.000 2.235 151 N HA 0.187 4.929 4.740 0.002 0.000 0.209 151 N C -0.043 175.489 175.510 0.037 0.000 1.122 151 N CA -0.045 53.042 53.050 0.062 0.000 0.845 151 N CB 0.630 39.180 38.487 0.105 0.000 1.004 151 N HN 0.267 nan 8.380 nan 0.000 0.499 152 I N 1.879 122.465 120.570 0.028 0.000 2.307 152 I HA 0.230 4.401 4.170 0.002 0.000 0.287 152 I C -0.194 175.941 176.117 0.030 0.000 1.054 152 I CA -0.336 60.981 61.300 0.027 0.000 1.218 152 I CB 0.741 38.758 38.000 0.029 0.000 1.398 152 I HN -0.283 nan 8.210 nan 0.000 0.475 153 L N 6.820 128.062 121.223 0.031 0.000 2.343 153 L HA 0.586 4.927 4.340 0.002 0.000 0.275 153 L C -0.420 176.467 176.870 0.027 0.000 1.056 153 L CA -0.800 54.056 54.840 0.027 0.000 0.804 153 L CB 1.571 43.645 42.059 0.025 0.000 1.203 153 L HN 0.434 nan 8.230 nan 0.000 0.440 154 L N 1.507 122.745 121.223 0.025 0.000 2.322 154 L HA 0.569 4.911 4.340 0.002 0.000 0.281 154 L C 0.525 177.410 176.870 0.025 0.000 1.014 154 L CA -0.587 54.269 54.840 0.026 0.000 0.815 154 L CB 1.669 43.743 42.059 0.026 0.000 1.247 154 L HN 0.625 nan 8.230 nan 0.000 0.421 155 G N 0.797 109.613 108.800 0.026 0.000 2.415 155 G HA2 0.280 4.241 3.960 0.002 0.000 0.269 155 G HA3 0.280 4.241 3.960 0.002 0.000 0.269 155 G C 0.553 175.468 174.900 0.026 0.000 1.209 155 G CA -0.356 44.760 45.100 0.027 0.000 0.835 155 G HN 0.810 nan 8.290 nan 0.000 0.534 156 E N 1.070 121.286 120.200 0.027 0.000 2.187 156 E HA -0.191 4.161 4.350 0.002 0.000 0.199 156 E C 1.744 178.358 176.600 0.024 0.000 1.004 156 E CA 1.641 58.056 56.400 0.025 0.000 0.813 156 E CB 0.029 29.746 29.700 0.029 0.000 0.736 156 E HN 0.673 nan 8.360 nan 0.000 0.468 157 D N -1.030 119.384 120.400 0.024 0.000 2.349 157 D HA 0.079 4.720 4.640 0.002 0.000 0.224 157 D C 1.329 177.640 176.300 0.019 0.000 1.029 157 D CA 0.715 54.728 54.000 0.021 0.000 0.879 157 D CB 0.092 40.905 40.800 0.021 0.000 0.906 157 D HN 0.281 nan 8.370 nan 0.000 0.528 158 G N 0.234 109.046 108.800 0.020 0.000 2.195 158 G HA2 -0.267 3.694 3.960 0.002 0.000 0.224 158 G HA3 -0.267 3.694 3.960 0.002 0.000 0.224 158 G C 0.393 175.306 174.900 0.022 0.000 0.990 158 G CA 0.238 45.350 45.100 0.020 0.000 0.639 158 G HN 0.749 nan 8.290 nan 0.000 0.514 159 S N -0.553 115.160 115.700 0.021 0.000 2.579 159 S HA 0.603 5.075 4.470 0.002 0.000 0.275 159 S C 0.053 174.669 174.600 0.027 0.000 1.345 159 S CA 0.103 58.315 58.200 0.021 0.000 1.031 159 S CB 2.395 65.606 63.200 0.017 0.000 0.892 159 S HN 1.160 nan 8.310 nan 0.000 0.529 160 V N 3.408 123.340 119.914 0.030 0.000 2.483 160 V HA 0.503 4.624 4.120 0.002 0.000 0.297 160 V C -0.520 175.597 176.094 0.038 0.000 1.027 160 V CA -0.636 61.687 62.300 0.037 0.000 0.855 160 V CB 1.199 33.050 31.823 0.046 0.000 0.995 160 V HN 1.013 nan 8.190 nan 0.000 0.424 161 Q N 4.689 124.511 119.800 0.037 0.000 2.345 161 Q HA 0.674 5.015 4.340 0.002 0.000 0.275 161 Q C -1.312 174.710 176.000 0.037 0.000 1.063 161 Q CA -0.900 54.926 55.803 0.039 0.000 0.819 161 Q CB 2.905 31.666 28.738 0.037 0.000 1.356 161 Q HN 0.618 nan 8.270 nan 0.000 0.418 162 I N 1.856 122.446 120.570 0.032 0.000 2.396 162 I HA 0.397 4.568 4.170 0.002 0.000 0.289 162 I C 0.283 176.458 176.117 0.098 0.000 1.056 162 I CA -0.278 61.035 61.300 0.022 0.000 1.365 162 I CB 1.039 39.005 38.000 -0.056 0.000 1.407 162 I HN 0.725 nan 8.210 nan 0.000 0.509 163 A N 4.018 126.909 122.820 0.118 0.000 2.252 163 A HA 0.445 4.767 4.320 0.002 0.000 0.305 163 A C 0.462 178.242 177.584 0.327 0.000 1.097 163 A CA -0.318 51.820 52.037 0.168 0.000 0.849 163 A CB 0.352 19.414 19.000 0.103 0.000 1.142 163 A HN 0.845 nan 8.150 nan 0.000 0.499 164 D N -2.209 118.334 120.400 0.239 0.000 3.076 164 D HA -0.169 4.472 4.640 0.002 0.000 0.218 164 D C -0.286 176.070 176.300 0.093 0.000 1.156 164 D CA 1.338 55.444 54.000 0.177 0.000 0.921 164 D CB -1.844 39.050 40.800 0.158 0.000 1.113 164 D HN 0.469 nan 8.370 nan 0.000 0.418 165 F N 0.880 120.866 119.950 0.060 0.000 2.608 165 F HA 0.357 4.885 4.527 0.002 0.000 0.380 165 F C 1.669 177.393 175.800 -0.126 0.000 1.083 165 F CA 1.818 59.765 58.000 -0.089 0.000 1.266 165 F CB 0.214 39.258 39.000 0.072 0.000 1.076 165 F HN 0.292 nan 8.300 nan 0.000 0.574 166 G N 4.147 112.353 108.800 -0.990 0.000 2.669 166 G HA2 -0.280 3.682 3.960 0.002 0.000 0.250 166 G HA3 -0.280 3.682 3.960 0.002 0.000 0.250 166 G C 0.667 175.338 174.900 -0.381 0.000 1.247 166 G CA -0.187 44.407 45.100 -0.844 0.000 0.958 166 G HN 0.828 nan 8.290 nan 0.000 0.559 167 V N 1.148 120.894 119.914 -0.281 0.000 2.282 167 V HA -0.198 3.923 4.120 0.002 0.000 0.249 167 V C 3.097 179.196 176.094 0.008 0.000 1.057 167 V CA 3.469 65.698 62.300 -0.119 0.000 1.032 167 V CB -0.923 30.841 31.823 -0.097 0.000 0.645 167 V HN 0.729 nan 8.190 nan 0.000 0.447 168 S N -0.179 115.502 115.700 -0.032 0.000 2.355 168 S HA -0.099 4.372 4.470 0.002 0.000 0.222 168 S C 2.203 176.808 174.600 0.009 0.000 1.031 168 S CA 1.281 59.483 58.200 0.004 0.000 0.993 168 S CB -0.500 62.704 63.200 0.006 0.000 0.859 168 S HN 0.655 nan 8.310 nan 0.000 0.453 169 A N 1.090 123.885 122.820 -0.042 0.000 1.933 169 A HA -0.083 4.239 4.320 0.002 0.000 0.218 169 A C 1.884 179.476 177.584 0.014 0.000 1.175 169 A CA 1.437 53.444 52.037 -0.051 0.000 0.628 169 A CB -0.871 17.975 19.000 -0.256 0.000 0.814 169 A HN 0.496 nan 8.150 nan 0.000 0.444 170 F N 0.712 120.587 119.950 -0.124 0.000 2.069 170 F HA -0.184 4.345 4.527 0.002 0.000 0.298 170 F C 1.901 177.673 175.800 -0.047 0.000 1.113 170 F CA 2.030 59.979 58.000 -0.085 0.000 1.214 170 F CB -0.364 38.565 39.000 -0.118 0.000 0.978 170 F HN 0.147 nan 8.300 nan 0.000 0.474 171 L N 0.034 121.251 121.223 -0.011 0.000 2.093 171 L HA -0.155 4.187 4.340 0.002 0.000 0.208 171 L C 2.761 179.568 176.870 -0.104 0.000 1.085 171 L CA 1.100 55.881 54.840 -0.098 0.000 0.755 171 L CB -1.217 40.860 42.059 0.031 0.000 0.904 171 L HN 0.273 nan 8.230 nan 0.000 0.435 172 A N -0.239 122.551 122.820 -0.050 0.000 2.067 172 A HA -0.141 4.181 4.320 0.002 0.000 0.219 172 A C 2.065 179.622 177.584 -0.046 0.000 1.158 172 A CA 1.905 53.924 52.037 -0.029 0.000 0.661 172 A CB -0.664 18.342 19.000 0.010 0.000 0.801 172 A HN 0.513 nan 8.150 nan 0.000 0.452 173 T N -5.395 109.108 114.554 -0.084 0.000 3.129 173 T HA 0.466 4.817 4.350 0.002 0.000 0.267 173 T C 1.050 175.667 174.700 -0.139 0.000 1.018 173 T CA 0.869 62.920 62.100 -0.081 0.000 0.903 173 T CB 0.363 69.205 68.868 -0.042 0.000 1.067 173 T HN 1.581 nan 8.240 nan 0.000 0.549 174 G N 0.370 109.053 108.800 -0.195 0.000 2.134 174 G HA2 0.258 4.219 3.960 0.002 0.000 0.209 174 G HA3 0.258 4.219 3.960 0.002 0.000 0.209 174 G C 0.927 175.622 174.900 -0.342 0.000 0.993 174 G CA 0.111 45.086 45.100 -0.208 0.000 0.669 174 G HN 1.544 nan 8.290 nan 0.000 0.519 175 G N 1.008 109.401 108.800 -0.678 0.000 2.550 175 G HA2 -0.159 3.802 3.960 0.002 0.000 0.277 175 G HA3 -0.159 3.802 3.960 0.002 0.000 0.277 175 G C 0.915 175.414 174.900 -0.668 0.000 1.190 175 G CA 1.132 45.471 45.100 -1.268 0.000 0.971 175 G HN 1.611 nan 8.290 nan 0.000 0.559 176 D N 0.778 121.031 120.400 -0.245 0.000 2.371 176 D HA 0.043 4.685 4.640 0.002 0.000 0.221 176 D C 2.465 178.765 176.300 -0.001 0.000 0.986 176 D CA 1.062 55.078 54.000 0.028 0.000 0.899 176 D CB -0.196 40.680 40.800 0.125 0.000 0.902 176 D HN 0.605 nan 8.370 nan 0.000 0.530 177 I N 1.334 121.872 120.570 -0.054 0.000 2.194 177 I HA -0.238 3.933 4.170 0.002 0.000 0.246 177 I C 1.601 177.721 176.117 0.006 0.000 1.093 177 I CA 1.851 63.132 61.300 -0.032 0.000 1.355 177 I CB -0.382 37.581 38.000 -0.061 0.000 1.046 177 I HN 0.154 nan 8.210 nan 0.000 0.413 178 T N -1.295 113.264 114.554 0.008 0.000 3.242 178 T HA 0.256 4.607 4.350 0.002 0.000 0.253 178 T C 0.497 175.335 174.700 0.230 0.000 0.946 178 T CA -0.556 61.623 62.100 0.131 0.000 0.944 178 T CB -0.314 68.602 68.868 0.079 0.000 1.122 178 T HN 0.075 nan 8.240 nan 0.000 0.546 179 R N 2.696 123.276 120.500 0.133 0.000 2.538 179 R HA 0.139 4.480 4.340 0.002 0.000 0.282 179 R C 0.543 176.828 176.300 -0.025 0.000 1.009 179 R CA 0.126 56.276 56.100 0.083 0.000 1.063 179 R CB 0.313 30.651 30.300 0.064 0.000 0.945 179 R HN 0.754 nan 8.270 nan 0.000 0.414 187 V N 2.007 121.979 119.914 0.097 0.000 3.264 187 V HA 0.834 4.955 4.120 0.002 0.000 0.304 187 V C 0.831 177.037 176.094 0.187 0.000 1.086 187 V CA 0.640 62.969 62.300 0.048 0.000 1.090 187 V CB 0.862 32.716 31.823 0.052 0.000 1.112 187 V HN 1.780 nan 8.190 nan 0.000 0.472 188 G N 0.896 109.777 108.800 0.134 0.000 2.690 188 G HA2 -0.089 3.873 3.960 0.002 0.000 0.686 188 G HA3 -0.089 3.873 3.960 0.002 0.000 0.686 188 G C -0.322 174.729 174.900 0.252 0.000 1.277 188 G CA -0.237 44.986 45.100 0.205 0.000 0.799 188 G HN 1.003 nan 8.290 nan 0.000 0.613 189 T N 1.610 116.320 114.554 0.260 0.000 2.856 189 T HA 0.644 4.995 4.350 0.002 0.000 0.292 189 T C -0.733 174.188 174.700 0.367 0.000 0.980 189 T CA -0.688 61.561 62.100 0.249 0.000 1.091 189 T CB 1.152 70.127 68.868 0.178 0.000 0.936 189 T HN 0.574 nan 8.240 nan 0.000 0.503 190 P HA 0.244 nan 4.420 nan 0.000 0.236 190 P C 1.092 178.503 177.300 0.184 0.000 1.709 190 P CA -0.263 63.033 63.100 0.328 0.000 0.942 190 P CB -0.804 31.104 31.700 0.347 0.000 1.615 191 C N -1.265 118.093 119.300 0.096 0.000 2.410 191 C HA -0.049 4.412 4.460 0.002 0.000 0.281 191 C C 2.149 176.944 174.990 -0.326 0.000 1.318 191 C CA 0.489 59.334 59.018 -0.288 0.000 1.776 191 C CB -1.413 25.814 27.740 -0.855 0.000 1.942 191 C HN 0.502 nan 8.230 nan 0.000 0.508 192 W N -1.024 120.277 121.300 0.002 0.000 3.211 192 W HA 0.358 5.019 4.660 0.002 0.000 0.292 192 W C 1.016 177.521 176.519 -0.023 0.000 1.268 192 W CA -0.472 56.865 57.345 -0.013 0.000 1.702 192 W CB -0.389 29.058 29.460 -0.021 0.000 1.092 192 W HN 0.280 nan 8.180 nan 0.000 0.643 193 M N 1.409 121.113 119.600 0.172 0.000 2.219 193 M HA 0.317 4.799 4.480 0.002 0.000 0.353 193 M C 0.659 176.988 176.300 0.049 0.000 1.304 193 M CA 0.086 55.438 55.300 0.086 0.000 1.115 193 M CB 0.778 33.421 32.600 0.071 0.000 1.664 193 M HN -0.157 nan 8.290 nan 0.000 0.459 194 A N 7.445 130.284 122.820 0.031 0.000 2.462 194 A HA 0.294 4.615 4.320 0.002 0.000 0.243 194 A C -1.759 175.830 177.584 0.009 0.000 1.076 194 A CA -1.252 50.793 52.037 0.014 0.000 0.773 194 A CB -0.446 18.557 19.000 0.005 0.000 1.010 194 A HN 0.733 nan 8.150 nan 0.000 0.493 195 P HA -0.234 nan 4.420 nan 0.000 0.216 195 P C 1.181 178.478 177.300 -0.005 0.000 1.153 195 P CA 1.720 64.819 63.100 -0.002 0.000 0.858 195 P CB 0.016 31.710 31.700 -0.011 0.000 0.789 196 E N 0.342 120.535 120.200 -0.012 0.000 2.268 196 E HA -0.082 4.270 4.350 0.002 0.000 0.195 196 E C 1.773 178.368 176.600 -0.008 0.000 0.995 196 E CA 1.085 57.474 56.400 -0.018 0.000 0.836 196 E CB -1.247 28.436 29.700 -0.028 0.000 0.763 196 E HN 0.117 nan 8.360 nan 0.000 0.491 197 V N 1.600 121.514 119.914 -0.000 0.000 2.346 197 V HA -0.189 3.932 4.120 0.002 0.000 0.244 197 V C 2.752 178.865 176.094 0.032 0.000 1.037 197 V CA 1.822 64.126 62.300 0.007 0.000 1.029 197 V CB -0.598 31.222 31.823 -0.005 0.000 0.663 197 V HN 0.150 nan 8.190 nan 0.000 0.454 198 M N 0.022 119.646 119.600 0.040 0.000 2.106 198 M HA -0.255 4.227 4.480 0.002 0.000 0.259 198 M C 2.281 178.609 176.300 0.046 0.000 1.068 198 M CA 2.187 57.523 55.300 0.059 0.000 1.100 198 M CB -0.496 32.133 32.600 0.047 0.000 1.351 198 M HN 0.344 nan 8.290 nan 0.000 0.404 199 E N 0.621 120.836 120.200 0.024 0.000 2.077 199 E HA -0.205 4.146 4.350 0.002 0.000 0.193 199 E C 1.845 178.466 176.600 0.036 0.000 0.989 199 E CA 1.673 58.084 56.400 0.018 0.000 0.800 199 E CB -0.151 29.544 29.700 -0.009 0.000 0.746 199 E HN 0.490 nan 8.360 nan 0.000 0.452 200 Q N -0.430 119.390 119.800 0.034 0.000 2.050 200 Q HA -0.138 4.204 4.340 0.002 0.000 0.202 200 Q C 2.313 178.353 176.000 0.067 0.000 0.980 200 Q CA 2.177 58.009 55.803 0.048 0.000 0.840 200 Q CB -0.144 28.614 28.738 0.033 0.000 0.898 200 Q HN 0.445 nan 8.270 nan 0.000 0.424 201 V N -0.669 119.295 119.914 0.083 0.000 2.515 201 V HA -0.212 3.910 4.120 0.002 0.000 0.250 201 V C 2.171 178.306 176.094 0.068 0.000 1.058 201 V CA 2.082 64.447 62.300 0.108 0.000 1.064 201 V CB -0.887 31.058 31.823 0.202 0.000 0.675 201 V HN 0.328 nan 8.190 nan 0.000 0.461 202 R N 1.739 122.273 120.500 0.056 0.000 2.235 202 R HA 0.184 4.526 4.340 0.002 0.000 0.213 202 R C 1.423 177.738 176.300 0.025 0.000 1.059 202 R CA 1.203 57.322 56.100 0.033 0.000 0.997 202 R CB -0.698 29.620 30.300 0.029 0.000 0.884 202 R HN 0.808 nan 8.270 nan 0.000 0.462 203 G N 0.305 109.137 108.800 0.053 0.000 2.547 203 G HA2 -0.354 3.607 3.960 0.002 0.000 0.271 203 G HA3 -0.354 3.607 3.960 0.002 0.000 0.271 203 G C -0.412 174.576 174.900 0.147 0.000 1.209 203 G CA 0.522 45.661 45.100 0.064 0.000 0.959 203 G HN 0.676 nan 8.290 nan 0.000 0.563 204 Y N -1.001 119.284 120.300 -0.025 0.000 2.725 204 Y HA 0.682 5.233 4.550 0.003 0.000 0.333 204 Y C -0.544 175.330 175.900 -0.043 0.000 1.242 204 Y CA -0.443 57.627 58.100 -0.050 0.000 1.059 204 Y CB 0.730 39.153 38.460 -0.062 0.000 1.306 204 Y HN 1.036 nan 8.280 nan 0.000 0.454 205 D N 0.075 120.496 120.400 0.034 0.000 2.758 205 D HA 0.220 4.861 4.640 0.002 0.000 0.279 205 D C 0.654 176.923 176.300 -0.051 0.000 1.111 205 D CA -0.614 53.350 54.000 -0.060 0.000 1.109 205 D CB -0.088 40.657 40.800 -0.091 0.000 1.428 205 D HN 0.596 nan 8.370 nan 0.000 0.586 206 F N -0.275 119.598 119.950 -0.128 0.000 2.287 206 F HA -0.027 4.501 4.527 0.002 0.000 0.301 206 F C 1.527 177.151 175.800 -0.293 0.000 1.069 206 F CA 0.767 58.539 58.000 -0.380 0.000 1.372 206 F CB -0.738 37.803 39.000 -0.766 0.000 1.056 206 F HN -0.012 nan 8.300 nan 0.000 0.523 207 K N 1.415 121.273 120.400 -0.904 0.000 2.209 207 K HA -0.014 4.307 4.320 0.002 0.000 0.204 207 K C 2.376 178.911 176.600 -0.107 0.000 1.048 207 K CA 1.025 57.004 56.287 -0.515 0.000 0.940 207 K CB -0.908 31.289 32.500 -0.505 0.000 0.729 207 K HN 0.476 nan 8.250 nan 0.000 0.451 208 A N 1.968 124.771 122.820 -0.029 0.000 1.948 208 A HA -0.217 4.104 4.320 0.002 0.000 0.220 208 A C 1.704 179.387 177.584 0.165 0.000 1.177 208 A CA 1.984 54.051 52.037 0.050 0.000 0.636 208 A CB -0.339 18.683 19.000 0.036 0.000 0.815 208 A HN 0.195 nan 8.150 nan 0.000 0.449 209 D N -0.318 120.205 120.400 0.204 0.000 2.219 209 D HA -0.075 4.567 4.640 0.002 0.000 0.205 209 D C 1.779 178.270 176.300 0.317 0.000 0.970 209 D CA 0.679 54.868 54.000 0.316 0.000 0.851 209 D CB -0.128 40.960 40.800 0.480 0.000 0.943 209 D HN 0.369 nan 8.370 nan 0.000 0.488 210 I N 0.111 120.832 120.570 0.253 0.000 2.353 210 I HA -0.179 3.993 4.170 0.002 0.000 0.248 210 I C 2.334 178.621 176.117 0.284 0.000 1.119 210 I CA 0.519 61.963 61.300 0.241 0.000 1.417 210 I CB -1.081 37.007 38.000 0.148 0.000 1.078 210 I HN 0.253 nan 8.210 nan 0.000 0.421 211 W N 2.502 123.851 121.300 0.083 0.000 2.333 211 W HA -0.232 4.429 4.660 0.002 0.000 0.316 211 W C 2.541 179.105 176.519 0.075 0.000 1.215 211 W CA 1.984 59.363 57.345 0.056 0.000 1.278 211 W CB -0.499 28.966 29.460 0.008 0.000 1.154 211 W HN 0.104 nan 8.180 nan 0.000 0.486 212 S N 0.892 116.845 115.700 0.422 0.000 2.374 212 S HA -0.271 4.201 4.470 0.002 0.000 0.227 212 S C 1.593 176.294 174.600 0.168 0.000 1.037 212 S CA 1.795 60.168 58.200 0.289 0.000 1.024 212 S CB -1.236 62.131 63.200 0.280 0.000 0.861 212 S HN 0.348 nan 8.310 nan 0.000 0.456 213 F N 2.592 122.583 119.950 0.068 0.000 2.095 213 F HA -0.091 4.438 4.527 0.003 0.000 0.298 213 F C 2.364 178.139 175.800 -0.042 0.000 1.104 213 F CA 1.439 59.459 58.000 0.033 0.000 1.232 213 F CB -1.026 38.016 39.000 0.068 0.000 0.987 213 F HN 0.228 nan 8.300 nan 0.000 0.475 214 G N 1.045 109.834 108.800 -0.018 0.000 2.440 214 G HA2 -0.255 3.706 3.960 0.002 0.000 0.218 214 G HA3 -0.255 3.706 3.960 0.002 0.000 0.218 214 G C 1.655 176.323 174.900 -0.387 0.000 1.154 214 G CA 1.179 46.117 45.100 -0.270 0.000 0.767 214 G HN 0.389 nan 8.290 nan 0.000 0.552 215 I N 1.353 121.712 120.570 -0.351 0.000 2.252 215 I HA -0.116 4.055 4.170 0.002 0.000 0.245 215 I C 2.907 178.896 176.117 -0.214 0.000 1.102 215 I CA 1.541 62.673 61.300 -0.279 0.000 1.385 215 I CB -1.628 36.291 38.000 -0.136 0.000 1.064 215 I HN 0.119 nan 8.210 nan 0.000 0.414 216 T N 1.654 116.096 114.554 -0.187 0.000 2.699 216 T HA -0.181 4.170 4.350 0.002 0.000 0.268 216 T C 2.111 176.673 174.700 -0.229 0.000 1.036 216 T CA 1.678 63.669 62.100 -0.182 0.000 1.147 216 T CB -0.369 68.401 68.868 -0.163 0.000 0.862 216 T HN 0.473 nan 8.240 nan 0.000 0.446 217 A N 1.227 123.845 122.820 -0.337 0.000 1.892 217 A HA -0.110 4.212 4.320 0.002 0.000 0.218 217 A C 2.300 179.805 177.584 -0.132 0.000 1.188 217 A CA 1.578 53.480 52.037 -0.225 0.000 0.631 217 A CB -0.915 17.880 19.000 -0.342 0.000 0.822 217 A HN 0.532 nan 8.150 nan 0.000 0.447 218 I N -0.713 119.701 120.570 -0.259 0.000 2.163 218 I HA -0.296 3.875 4.170 0.002 0.000 0.243 218 I C 2.607 178.614 176.117 -0.184 0.000 1.085 218 I CA 1.900 63.051 61.300 -0.248 0.000 1.347 218 I CB -0.354 37.472 38.000 -0.289 0.000 1.044 218 I HN 0.536 nan 8.210 nan 0.000 0.408 219 E N 1.137 121.239 120.200 -0.164 0.000 2.085 219 E HA -0.231 4.120 4.350 0.002 0.000 0.194 219 E C 2.312 178.851 176.600 -0.103 0.000 0.994 219 E CA 1.247 57.567 56.400 -0.133 0.000 0.801 219 E CB -0.008 29.628 29.700 -0.108 0.000 0.743 219 E HN 0.470 nan 8.360 nan 0.000 0.453 220 L N -0.145 121.026 121.223 -0.087 0.000 2.201 220 L HA -0.116 4.225 4.340 0.002 0.000 0.212 220 L C 2.476 179.306 176.870 -0.068 0.000 1.105 220 L CA 0.985 55.792 54.840 -0.055 0.000 0.775 220 L CB -0.505 41.534 42.059 -0.035 0.000 0.913 220 L HN 0.203 nan 8.230 nan 0.000 0.440 221 A N 0.068 122.803 122.820 -0.142 0.000 1.924 221 A HA -0.081 4.240 4.320 0.002 0.000 0.211 221 A C 2.284 179.758 177.584 -0.183 0.000 1.198 221 A CA 1.444 53.290 52.037 -0.318 0.000 0.657 221 A CB -0.394 18.233 19.000 -0.621 0.000 0.852 221 A HN 0.427 nan 8.150 nan 0.000 0.454 222 T N -5.669 108.796 114.554 -0.148 0.000 3.014 222 T HA 0.433 4.785 4.350 0.002 0.000 0.250 222 T C 1.389 176.049 174.700 -0.067 0.000 1.060 222 T CA 1.184 63.234 62.100 -0.085 0.000 1.040 222 T CB 0.581 69.378 68.868 -0.119 0.000 0.971 222 T HN 1.652 nan 8.240 nan 0.000 0.497 223 G N 0.923 109.669 108.800 -0.091 0.000 2.213 223 G HA2 0.194 4.155 3.960 0.002 0.000 0.226 223 G HA3 0.194 4.155 3.960 0.002 0.000 0.226 223 G C 0.201 175.001 174.900 -0.167 0.000 0.992 223 G CA -0.314 44.726 45.100 -0.100 0.000 0.632 223 G HN 1.484 nan 8.290 nan 0.000 0.511 224 A N -0.830 121.848 122.820 -0.237 0.000 2.604 224 A HA 1.007 5.329 4.320 0.002 0.000 0.295 224 A C 0.091 177.515 177.584 -0.267 0.000 1.067 224 A CA 0.488 52.316 52.037 -0.348 0.000 0.683 224 A CB 0.787 19.279 19.000 -0.847 0.000 1.281 224 A HN 2.092 nan 8.150 nan 0.000 0.407 225 A N 1.983 124.711 122.820 -0.153 0.000 2.445 225 A HA 0.568 4.889 4.320 0.002 0.000 0.242 225 A C -1.376 176.187 177.584 -0.035 0.000 1.075 225 A CA -0.772 51.219 52.037 -0.076 0.000 0.777 225 A CB -0.486 18.525 19.000 0.018 0.000 1.013 225 A HN 0.541 nan 8.150 nan 0.000 0.493 226 P HA -0.185 nan 4.420 nan 0.000 0.218 226 P C -0.048 177.173 177.300 -0.131 0.000 1.154 226 P CA 1.861 64.798 63.100 -0.272 0.000 0.872 226 P CB -0.064 31.264 31.700 -0.620 0.000 0.790 227 Y N -2.201 118.257 120.300 0.264 0.000 2.751 227 Y HA 0.111 4.662 4.550 0.002 0.000 0.289 227 Y C 2.038 178.089 175.900 0.252 0.000 1.110 227 Y CA -0.783 57.512 58.100 0.326 0.000 1.251 227 Y CB -1.551 37.068 38.460 0.265 0.000 1.178 227 Y HN 0.245 nan 8.280 nan 0.000 0.540 228 H N -0.426 118.748 119.070 0.173 0.000 2.456 228 H HA -0.075 4.482 4.556 0.002 0.000 0.296 228 H C 0.944 176.299 175.328 0.045 0.000 1.079 228 H CA 1.235 57.340 56.048 0.094 0.000 1.322 228 H CB 0.054 29.835 29.762 0.032 0.000 1.388 228 H HN 0.282 nan 8.280 nan 0.000 0.538 229 K N 0.273 120.207 120.400 -0.778 0.000 2.362 229 K HA -0.030 4.291 4.320 0.002 0.000 0.200 229 K C -0.129 176.192 176.600 -0.464 0.000 1.046 229 K CA 0.344 56.229 56.287 -0.671 0.000 0.952 229 K CB 0.020 32.032 32.500 -0.812 0.000 0.753 229 K HN 0.324 nan 8.250 nan 0.000 0.466 230 Y N 1.219 121.478 120.300 -0.068 0.000 2.352 230 Y HA 0.208 4.760 4.550 0.003 0.000 0.326 230 Y C -1.995 173.894 175.900 -0.018 0.000 1.166 230 Y CA -2.954 55.126 58.100 -0.033 0.000 1.182 230 Y CB 0.374 38.819 38.460 -0.025 0.000 1.216 230 Y HN -0.095 nan 8.280 nan 0.000 0.474 231 P HA 0.008 nan 4.420 nan 0.000 0.268 231 P C -2.112 175.231 177.300 0.071 0.000 1.208 231 P CA -0.909 62.237 63.100 0.078 0.000 0.777 231 P CB 0.281 32.013 31.700 0.053 0.000 0.875 232 P HA -0.170 nan 4.420 nan 0.000 0.217 232 P C 1.348 178.654 177.300 0.009 0.000 1.148 232 P CA 1.488 64.608 63.100 0.034 0.000 0.828 232 P CB -0.105 31.607 31.700 0.019 0.000 0.783 233 M N -1.352 118.245 119.600 -0.006 0.000 2.435 233 M HA 0.023 4.504 4.480 0.002 0.000 0.265 233 M C 1.667 177.930 176.300 -0.062 0.000 1.104 233 M CA 1.555 56.835 55.300 -0.033 0.000 1.140 233 M CB -0.418 32.165 32.600 -0.029 0.000 1.372 233 M HN -0.286 nan 8.290 nan 0.000 0.456 234 K N -0.857 119.508 120.400 -0.057 0.000 2.026 234 K HA -0.110 4.212 4.320 0.002 0.000 0.208 234 K C 1.779 178.236 176.600 -0.238 0.000 1.048 234 K CA 1.615 57.817 56.287 -0.142 0.000 0.929 234 K CB -0.468 31.977 32.500 -0.092 0.000 0.713 234 K HN 0.188 nan 8.250 nan 0.000 0.439 235 V N 2.413 122.255 119.914 -0.121 0.000 2.252 235 V HA -0.312 3.809 4.120 0.002 0.000 0.249 235 V C 2.366 178.392 176.094 -0.114 0.000 1.056 235 V CA 1.761 64.005 62.300 -0.094 0.000 1.022 235 V CB -0.551 31.330 31.823 0.097 0.000 0.641 235 V HN 0.309 nan 8.190 nan 0.000 0.445 236 L N -1.496 119.682 121.223 -0.076 0.000 1.965 236 L HA -0.335 4.007 4.340 0.002 0.000 0.226 236 L C 2.623 179.416 176.870 -0.129 0.000 1.083 236 L CA 2.208 56.995 54.840 -0.088 0.000 0.790 236 L CB -0.651 41.362 42.059 -0.077 0.000 0.898 236 L HN 0.317 nan 8.230 nan 0.000 0.439 237 M N -0.714 118.798 119.600 -0.146 0.000 2.110 237 M HA -0.259 4.223 4.480 0.002 0.000 0.257 237 M C 2.153 178.328 176.300 -0.208 0.000 1.071 237 M CA 1.810 57.014 55.300 -0.160 0.000 1.096 237 M CB -0.899 31.606 32.600 -0.157 0.000 1.300 237 M HN 0.114 nan 8.290 nan 0.000 0.411 238 L N -0.637 120.385 121.223 -0.335 0.000 1.978 238 L HA -0.293 4.049 4.340 0.002 0.000 0.218 238 L C 2.238 178.936 176.870 -0.286 0.000 1.075 238 L CA 2.444 56.998 54.840 -0.476 0.000 0.767 238 L CB -1.993 39.452 42.059 -1.023 0.000 0.890 238 L HN 0.376 nan 8.230 nan 0.000 0.434 239 T N 0.031 114.479 114.554 -0.177 0.000 2.881 239 T HA -0.133 4.218 4.350 0.002 0.000 0.270 239 T C 2.024 176.711 174.700 -0.022 0.000 1.068 239 T CA 0.945 63.085 62.100 0.066 0.000 1.131 239 T CB -0.137 68.824 68.868 0.155 0.000 0.871 239 T HN 0.223 nan 8.240 nan 0.000 0.479 240 L N -0.041 121.130 121.223 -0.087 0.000 2.307 240 L HA 0.107 4.448 4.340 0.002 0.000 0.211 240 L C 2.755 179.583 176.870 -0.069 0.000 1.099 240 L CA 0.770 55.554 54.840 -0.093 0.000 0.816 240 L CB -0.293 41.702 42.059 -0.106 0.000 0.952 240 L HN 0.219 nan 8.230 nan 0.000 0.455 241 Q N -0.133 119.621 119.800 -0.077 0.000 2.165 241 Q HA 0.039 4.380 4.340 0.002 0.000 0.197 241 Q C 0.408 176.386 176.000 -0.038 0.000 0.952 241 Q CA 0.462 56.226 55.803 -0.065 0.000 0.848 241 Q CB 0.263 28.949 28.738 -0.087 0.000 0.931 241 Q HN 0.568 nan 8.270 nan 0.000 0.470 242 N N 0.780 119.463 118.700 -0.028 0.000 2.405 242 N HA 0.072 4.813 4.740 0.002 0.000 0.269 242 N C -0.747 174.799 175.510 0.060 0.000 1.249 242 N CA -0.632 52.426 53.050 0.014 0.000 0.974 242 N CB 0.617 39.120 38.487 0.027 0.000 1.204 242 N HN -0.031 nan 8.380 nan 0.000 0.565 243 D N 0.598 121.042 120.400 0.072 0.000 2.357 243 D HA 0.141 4.782 4.640 0.002 0.000 0.242 243 D C -2.159 174.226 176.300 0.140 0.000 1.153 243 D CA -0.625 53.426 54.000 0.086 0.000 0.918 243 D CB 0.292 41.126 40.800 0.056 0.000 1.181 243 D HN 0.226 nan 8.370 nan 0.000 0.435 244 P HA 0.154 nan 4.420 nan 0.000 0.269 244 P C -2.377 174.957 177.300 0.056 0.000 1.209 244 P CA -0.758 62.469 63.100 0.212 0.000 0.776 244 P CB -0.172 31.634 31.700 0.175 0.000 0.876 245 P HA 0.152 nan 4.420 nan 0.000 0.272 245 P C -0.277 176.901 177.300 -0.204 0.000 1.240 245 P CA -0.141 62.885 63.100 -0.124 0.000 0.791 245 P CB 0.475 32.021 31.700 -0.257 0.000 0.978 246 S N -0.245 115.339 115.700 -0.195 0.000 2.841 246 S HA 0.348 4.820 4.470 0.002 0.000 0.318 246 S C 0.947 175.403 174.600 -0.240 0.000 1.127 246 S CA -0.841 57.228 58.200 -0.217 0.000 0.883 246 S CB 0.313 63.423 63.200 -0.150 0.000 1.271 246 S HN 0.307 nan 8.310 nan 0.000 0.567 247 L N 0.350 121.421 121.223 -0.252 0.000 2.131 247 L HA -0.007 4.334 4.340 0.002 0.000 0.210 247 L C 1.568 178.344 176.870 -0.158 0.000 1.092 247 L CA 1.776 56.466 54.840 -0.249 0.000 0.759 247 L CB -0.545 41.362 42.059 -0.254 0.000 0.903 247 L HN 0.804 nan 8.230 nan 0.000 0.435 248 E N -1.431 118.702 120.200 -0.111 0.000 2.465 248 E HA -0.058 4.294 4.350 0.002 0.000 0.191 248 E C 1.713 178.285 176.600 -0.047 0.000 1.053 248 E CA 0.578 56.942 56.400 -0.060 0.000 0.869 248 E CB 0.237 29.919 29.700 -0.030 0.000 0.977 248 E HN 0.505 nan 8.360 nan 0.000 0.483 249 T N -2.680 111.825 114.554 -0.081 0.000 2.788 249 T HA -0.117 4.234 4.350 0.002 0.000 0.268 249 T C 1.765 176.472 174.700 0.011 0.000 1.044 249 T CA 1.118 63.186 62.100 -0.053 0.000 1.139 249 T CB -0.105 68.679 68.868 -0.141 0.000 0.867 249 T HN 0.195 nan 8.240 nan 0.000 0.454 250 G N 0.228 109.032 108.800 0.007 0.000 3.690 250 G HA2 0.474 4.435 3.960 0.002 0.000 0.283 250 G HA3 0.474 4.435 3.960 0.002 0.000 0.283 250 G C -0.394 174.562 174.900 0.093 0.000 1.057 250 G CA -0.260 44.898 45.100 0.098 0.000 0.821 250 G HN 0.463 nan 8.290 nan 0.000 0.526 251 V N 0.450 120.393 119.914 0.049 0.000 2.378 251 V HA 0.301 4.422 4.120 0.002 0.000 0.288 251 V C 0.767 176.883 176.094 0.037 0.000 1.016 251 V CA -0.427 61.898 62.300 0.042 0.000 0.840 251 V CB 1.618 33.452 31.823 0.019 0.000 0.994 251 V HN 0.417 nan 8.190 nan 0.000 0.431 252 Q N 2.806 122.630 119.800 0.039 0.000 1.984 252 Q HA -0.020 4.321 4.340 0.002 0.000 0.196 252 Q C 0.437 176.450 176.000 0.023 0.000 0.975 252 Q CA 1.378 57.200 55.803 0.032 0.000 0.827 252 Q CB 0.093 28.849 28.738 0.030 0.000 0.894 252 Q HN 0.877 nan 8.270 nan 0.000 0.438 253 D N 0.889 121.300 120.400 0.019 0.000 2.367 253 D HA 0.002 4.644 4.640 0.002 0.000 0.255 253 D C 0.056 176.365 176.300 0.015 0.000 1.300 253 D CA 0.247 54.254 54.000 0.012 0.000 0.959 253 D CB 0.447 41.249 40.800 0.003 0.000 1.064 253 D HN -0.047 nan 8.370 nan 0.000 0.509 254 K N 1.909 122.319 120.400 0.016 0.000 2.515 254 K HA -0.055 4.267 4.320 0.002 0.000 0.196 254 K C 0.969 177.585 176.600 0.026 0.000 1.038 254 K CA 0.547 56.846 56.287 0.021 0.000 0.967 254 K CB 0.331 32.842 32.500 0.017 0.000 0.780 254 K HN 0.430 nan 8.250 nan 0.000 0.483 255 E N 0.276 120.486 120.200 0.017 0.000 2.482 255 E HA -0.094 4.258 4.350 0.002 0.000 0.196 255 E C 1.319 177.929 176.600 0.018 0.000 1.047 255 E CA 0.375 56.783 56.400 0.014 0.000 0.869 255 E CB 0.023 29.724 29.700 0.001 0.000 0.836 255 E HN 0.346 nan 8.360 nan 0.000 0.520 256 M N 0.501 120.115 119.600 0.024 0.000 2.748 256 M HA -0.067 4.414 4.480 0.002 0.000 0.241 256 M C -0.096 176.273 176.300 0.114 0.000 1.080 256 M CA 0.702 56.023 55.300 0.036 0.000 1.068 256 M CB 0.229 32.843 32.600 0.023 0.000 1.536 256 M HN -0.053 nan 8.290 nan 0.000 0.540 257 L N -0.996 120.306 121.223 0.131 0.000 3.431 257 L HA 0.167 4.508 4.340 0.002 0.000 0.316 257 L C 1.210 178.196 176.870 0.193 0.000 1.305 257 L CA 0.253 55.261 54.840 0.280 0.000 0.995 257 L CB -0.372 41.819 42.059 0.218 0.000 1.411 257 L HN 0.178 nan 8.230 nan 0.000 0.610 258 K N 0.913 121.345 120.400 0.054 0.000 2.026 258 K HA -0.085 4.237 4.320 0.002 0.000 0.208 258 K C 1.214 177.779 176.600 -0.058 0.000 1.048 258 K CA 1.243 57.530 56.287 -0.000 0.000 0.929 258 K CB 0.349 32.835 32.500 -0.024 0.000 0.713 258 K HN 0.110 nan 8.250 nan 0.000 0.439 259 K N 0.330 120.611 120.400 -0.199 0.000 2.589 259 K HA 0.016 4.338 4.320 0.002 0.000 0.204 259 K C -0.883 175.420 176.600 -0.494 0.000 1.029 259 K CA 0.023 56.118 56.287 -0.319 0.000 1.177 259 K CB 0.139 32.420 32.500 -0.365 0.000 0.902 259 K HN 0.144 nan 8.250 nan 0.000 0.501 260 Y N -0.106 120.211 120.300 0.028 0.000 2.334 260 Y HA 0.303 4.854 4.550 0.002 0.000 0.336 260 Y C 1.034 177.003 175.900 0.115 0.000 0.960 260 Y CA -1.029 57.119 58.100 0.081 0.000 1.164 260 Y CB 1.561 40.126 38.460 0.174 0.000 1.155 260 Y HN 0.014 nan 8.280 nan 0.000 0.478 261 G N 2.149 111.097 108.800 0.247 0.000 2.525 261 G HA2 0.139 4.100 3.960 0.002 0.000 0.287 261 G HA3 0.139 4.100 3.960 0.002 0.000 0.287 261 G C 0.697 175.704 174.900 0.178 0.000 1.350 261 G CA -0.568 44.636 45.100 0.173 0.000 1.039 261 G HN 0.468 nan 8.290 nan 0.000 0.513 262 K N -0.279 120.195 120.400 0.123 0.000 2.155 262 K HA -0.079 4.242 4.320 0.002 0.000 0.203 262 K C 2.853 179.517 176.600 0.106 0.000 1.052 262 K CA 1.425 57.765 56.287 0.088 0.000 0.948 262 K CB -0.380 32.158 32.500 0.064 0.000 0.728 262 K HN 0.482 nan 8.250 nan 0.000 0.448 263 S N 0.240 116.045 115.700 0.174 0.000 2.428 263 S HA -0.091 4.381 4.470 0.002 0.000 0.230 263 S C 1.929 176.666 174.600 0.229 0.000 1.014 263 S CA 0.301 58.655 58.200 0.257 0.000 0.957 263 S CB -0.342 63.032 63.200 0.289 0.000 0.784 263 S HN 0.245 nan 8.310 nan 0.000 0.499 264 F N 2.761 122.670 119.950 -0.069 0.000 2.146 264 F HA 0.218 4.746 4.527 0.002 0.000 0.298 264 F C 2.312 177.865 175.800 -0.410 0.000 1.096 264 F CA 1.105 58.773 58.000 -0.553 0.000 1.275 264 F CB -0.458 38.263 39.000 -0.466 0.000 1.008 264 F HN 0.115 nan 8.300 nan 0.000 0.480 265 R N 0.235 120.536 120.500 -0.332 0.000 2.115 265 R HA -0.079 4.262 4.340 0.002 0.000 0.230 265 R C 2.180 178.297 176.300 -0.304 0.000 1.111 265 R CA 1.401 57.263 56.100 -0.396 0.000 0.976 265 R CB -0.221 29.971 30.300 -0.180 0.000 0.870 265 R HN 0.261 nan 8.270 nan 0.000 0.445 266 K N 0.049 120.349 120.400 -0.167 0.000 2.062 266 K HA -0.028 4.294 4.320 0.002 0.000 0.205 266 K C 2.101 178.608 176.600 -0.155 0.000 1.051 266 K CA 0.833 57.074 56.287 -0.077 0.000 0.941 266 K CB -0.081 32.464 32.500 0.074 0.000 0.719 266 K HN 0.083 nan 8.250 nan 0.000 0.440 267 M N 1.392 120.795 119.600 -0.328 0.000 2.080 267 M HA -0.175 4.306 4.480 0.002 0.000 0.260 267 M C 1.963 178.039 176.300 -0.373 0.000 1.068 267 M CA 1.766 56.732 55.300 -0.556 0.000 1.109 267 M CB -0.389 31.777 32.600 -0.723 0.000 1.342 267 M HN 0.111 nan 8.290 nan 0.000 0.405 268 I N 0.170 120.440 120.570 -0.500 0.000 2.226 268 I HA -0.302 3.870 4.170 0.002 0.000 0.245 268 I C 2.544 178.460 176.117 -0.335 0.000 1.100 268 I CA 1.664 62.678 61.300 -0.477 0.000 1.374 268 I CB -0.466 37.127 38.000 -0.678 0.000 1.057 268 I HN 0.424 nan 8.210 nan 0.000 0.413 269 S N 0.927 116.464 115.700 -0.273 0.000 2.406 269 S HA -0.059 4.412 4.470 0.002 0.000 0.228 269 S C 1.999 176.531 174.600 -0.113 0.000 1.020 269 S CA 0.594 58.682 58.200 -0.187 0.000 0.965 269 S CB -0.729 62.387 63.200 -0.140 0.000 0.798 269 S HN 0.393 nan 8.310 nan 0.000 0.488 270 L N 0.863 122.033 121.223 -0.087 0.000 2.042 270 L HA -0.130 4.211 4.340 0.002 0.000 0.210 270 L C 2.865 179.728 176.870 -0.011 0.000 1.076 270 L CA 1.333 56.160 54.840 -0.021 0.000 0.749 270 L CB -0.908 41.157 42.059 0.010 0.000 0.893 270 L HN 0.454 nan 8.230 nan 0.000 0.432 271 C N -0.467 118.804 119.300 -0.048 0.000 2.440 271 C HA -0.068 4.394 4.460 0.002 0.000 0.278 271 C C 1.681 176.622 174.990 -0.081 0.000 1.295 271 C CA 0.076 59.081 59.018 -0.022 0.000 1.738 271 C CB -0.749 26.984 27.740 -0.012 0.000 1.987 271 C HN 0.306 nan 8.230 nan 0.000 0.492 272 L N 1.672 122.758 121.223 -0.228 0.000 2.783 272 L HA 0.270 4.611 4.340 0.002 0.000 0.235 272 L C -0.294 176.570 176.870 -0.011 0.000 1.260 272 L CA 0.374 54.949 54.840 -0.441 0.000 1.184 272 L CB -0.622 40.989 42.059 -0.746 0.000 1.472 272 L HN 0.456 nan 8.230 nan 0.000 0.426 273 Q N 0.508 120.442 119.800 0.223 0.000 2.333 273 Q HA 0.303 4.644 4.340 0.002 0.000 0.267 273 Q C 0.336 176.529 176.000 0.321 0.000 1.012 273 Q CA -0.852 55.088 55.803 0.228 0.000 0.824 273 Q CB 2.606 31.413 28.738 0.115 0.000 1.290 273 Q HN 0.146 nan 8.270 nan 0.000 0.449 274 K N 0.677 121.213 120.400 0.227 0.000 2.209 274 K HA -0.096 4.226 4.320 0.002 0.000 0.204 274 K C 0.233 176.836 176.600 0.005 0.000 1.048 274 K CA 0.914 57.243 56.287 0.071 0.000 0.940 274 K CB 0.107 32.623 32.500 0.027 0.000 0.729 274 K HN 0.576 nan 8.250 nan 0.000 0.451 275 D N 1.467 121.889 120.400 0.036 0.000 2.380 275 D HA 0.065 4.707 4.640 0.002 0.000 0.230 275 D C -1.664 174.642 176.300 0.010 0.000 1.154 275 D CA -2.368 51.637 54.000 0.008 0.000 0.859 275 D CB 1.402 42.210 40.800 0.013 0.000 1.045 275 D HN -0.128 nan 8.370 nan 0.000 0.495 276 P HA -0.196 nan 4.420 nan 0.000 0.216 276 P C 0.911 178.179 177.300 -0.053 0.000 1.154 276 P CA 1.163 64.237 63.100 -0.043 0.000 0.865 276 P CB 0.509 32.160 31.700 -0.082 0.000 0.789 277 E N -0.099 120.077 120.200 -0.039 0.000 2.204 277 E HA -0.150 4.202 4.350 0.002 0.000 0.195 277 E C 1.969 178.570 176.600 0.001 0.000 0.990 277 E CA 1.109 57.494 56.400 -0.026 0.000 0.821 277 E CB -0.414 29.279 29.700 -0.012 0.000 0.750 277 E HN 0.332 nan 8.360 nan 0.000 0.477 278 K N 0.260 120.668 120.400 0.013 0.000 2.288 278 K HA 0.015 4.337 4.320 0.002 0.000 0.201 278 K C 0.333 176.957 176.600 0.040 0.000 1.048 278 K CA 0.276 56.580 56.287 0.030 0.000 0.956 278 K CB 0.138 32.659 32.500 0.036 0.000 0.746 278 K HN 0.014 nan 8.250 nan 0.000 0.461 279 R N 1.941 122.462 120.500 0.036 0.000 2.543 279 R HA 0.097 4.438 4.340 0.002 0.000 0.277 279 R C -2.284 174.049 176.300 0.055 0.000 1.074 279 R CA -1.541 54.589 56.100 0.050 0.000 1.076 279 R CB 0.156 30.489 30.300 0.054 0.000 0.993 279 R HN 0.028 nan 8.270 nan 0.000 0.459 280 P HA 0.018 nan 4.420 nan 0.000 0.274 280 P C -0.379 176.996 177.300 0.124 0.000 1.256 280 P CA -0.374 62.784 63.100 0.097 0.000 0.795 280 P CB 0.629 32.392 31.700 0.105 0.000 1.038 281 T N -3.368 111.279 114.554 0.155 0.000 2.816 281 T HA 0.417 4.769 4.350 0.002 0.000 0.282 281 T C 1.500 176.264 174.700 0.107 0.000 0.993 281 T CA -0.086 62.148 62.100 0.223 0.000 0.994 281 T CB 0.388 69.377 68.868 0.202 0.000 1.025 281 T HN 0.404 nan 8.240 nan 0.000 0.529 282 A N 0.975 123.850 122.820 0.090 0.000 1.933 282 A HA 0.206 4.528 4.320 0.002 0.000 0.218 282 A C 2.648 180.174 177.584 -0.097 0.000 1.175 282 A CA 1.725 53.708 52.037 -0.090 0.000 0.628 282 A CB -1.586 17.325 19.000 -0.148 0.000 0.814 282 A HN 1.251 nan 8.150 nan 0.000 0.444 283 A N 0.182 122.977 122.820 -0.041 0.000 1.884 283 A HA -0.273 4.049 4.320 0.002 0.000 0.219 283 A C 1.934 179.522 177.584 0.007 0.000 1.197 283 A CA 1.907 53.928 52.037 -0.027 0.000 0.637 283 A CB -0.707 18.285 19.000 -0.014 0.000 0.827 283 A HN 0.653 nan 8.150 nan 0.000 0.450 284 E N -0.403 119.822 120.200 0.042 0.000 2.077 284 E HA -0.156 4.196 4.350 0.002 0.000 0.193 284 E C 2.028 178.701 176.600 0.123 0.000 0.989 284 E CA 1.148 57.597 56.400 0.081 0.000 0.800 284 E CB -0.333 29.424 29.700 0.095 0.000 0.746 284 E HN 0.638 nan 8.360 nan 0.000 0.452 285 L N 0.774 122.054 121.223 0.095 0.000 2.083 285 L HA -0.202 4.139 4.340 0.002 0.000 0.209 285 L C 2.486 179.449 176.870 0.156 0.000 1.083 285 L CA 0.756 55.694 54.840 0.164 0.000 0.752 285 L CB -0.299 41.771 42.059 0.019 0.000 0.899 285 L HN 0.173 nan 8.230 nan 0.000 0.433 286 L N -0.540 120.659 121.223 -0.040 0.000 2.187 286 L HA -0.214 4.127 4.340 0.002 0.000 0.213 286 L C 2.417 179.355 176.870 0.113 0.000 1.100 286 L CA 1.231 56.023 54.840 -0.081 0.000 0.765 286 L CB -0.286 41.708 42.059 -0.109 0.000 0.904 286 L HN 0.237 nan 8.230 nan 0.000 0.437 287 R N -2.132 118.461 120.500 0.155 0.000 2.310 287 R HA 0.034 4.376 4.340 0.002 0.000 0.202 287 R C 0.749 177.182 176.300 0.223 0.000 0.933 287 R CA -0.203 55.990 56.100 0.156 0.000 1.054 287 R CB -0.165 30.196 30.300 0.102 0.000 0.985 287 R HN 0.278 nan 8.270 nan 0.000 0.489 288 H N 1.733 120.971 119.070 0.280 0.000 2.871 288 H HA -0.030 4.527 4.556 0.002 0.000 0.355 288 H C 0.818 176.299 175.328 0.255 0.000 1.092 288 H CA 0.979 57.205 56.048 0.296 0.000 1.420 288 H CB 1.047 31.055 29.762 0.410 0.000 1.400 288 H HN -0.073 nan 8.280 nan 0.000 0.604 289 K N 3.361 123.626 120.400 -0.226 0.000 2.280 289 K HA -0.154 4.167 4.320 0.002 0.000 0.202 289 K C 1.813 178.500 176.600 0.146 0.000 1.047 289 K CA 0.857 57.119 56.287 -0.042 0.000 0.942 289 K CB -0.050 32.373 32.500 -0.128 0.000 0.739 289 K HN 0.500 nan 8.250 nan 0.000 0.457 290 F N 0.279 120.387 119.950 0.264 0.000 2.186 290 F HA -0.084 4.445 4.527 0.002 0.000 0.299 290 F C 1.096 176.822 175.800 -0.124 0.000 1.090 290 F CA 1.224 59.245 58.000 0.035 0.000 1.307 290 F CB -0.196 38.736 39.000 -0.114 0.000 1.019 290 F HN -0.072 nan 8.300 nan 0.000 0.489 291 F N 0.641 120.656 119.950 0.108 0.000 2.771 291 F HA -0.047 4.481 4.527 0.002 0.000 0.299 291 F C 2.088 177.833 175.800 -0.090 0.000 1.177 291 F CA 0.498 58.470 58.000 -0.047 0.000 1.450 291 F CB -0.707 38.379 39.000 0.143 0.000 1.114 291 F HN 0.104 nan 8.300 nan 0.000 0.587 292 Q N 0.246 120.051 119.800 0.009 0.000 2.435 292 Q HA -0.091 4.250 4.340 0.002 0.000 0.207 292 Q C 1.628 177.573 176.000 -0.091 0.000 0.956 292 Q CA 0.668 56.461 55.803 -0.016 0.000 0.917 292 Q CB -0.056 28.678 28.738 -0.006 0.000 0.997 292 Q HN 0.456 nan 8.270 nan 0.000 0.497 293 K N 0.341 120.604 120.400 -0.228 0.000 2.459 293 K HA 0.132 4.454 4.320 0.002 0.000 0.193 293 K C 0.463 176.946 176.600 -0.195 0.000 1.030 293 K CA -0.072 56.062 56.287 -0.254 0.000 1.026 293 K CB 0.336 32.584 32.500 -0.420 0.000 0.809 293 K HN 0.036 nan 8.250 nan 0.000 0.504 294 A N 1.881 124.620 122.820 -0.135 0.000 2.407 294 A HA 0.174 4.496 4.320 0.002 0.000 0.248 294 A C 0.101 177.670 177.584 -0.025 0.000 1.082 294 A CA -0.082 51.930 52.037 -0.043 0.000 0.785 294 A CB 0.397 19.425 19.000 0.046 0.000 1.020 294 A HN 0.021 nan 8.150 nan 0.000 0.489 295 K N 0.000 120.392 120.400 -0.013 0.000 2.780 295 K HA 0.000 4.321 4.320 0.002 0.000 0.191 295 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 295 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 295 K HN 0.000 nan 8.250 nan 0.000 0.543