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 2vfi_1_B DATA FIRST_RESID 3 DATA SEQUENCE RKYFVAANWK CNGTLESIKS LTNSFNNLDF DPSKLDVVVF PVSVHYDHTR DATA SEQUENCE KLLQSKFSTG IQNVSKFGNG SYTGEVSAEI AKDLNIEYVI IGHFERRKYF DATA SEQUENCE HETDEDVREK LQASLKNNLK AVVCFGESLE QREQNKTIEV ITKQVKAFVD DATA SEQUENCE LIDNFDNVIL VYEPLWAIGT GKTATPEQAQ LVHKEIRKIV KDTCGEKQAN DATA SEQUENCE QIRILYGGSV NTENCSSLIQ QEDIDGFLVG NASLKESFVD IIKSAM 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.261 176.300 -0.066 0.000 0.893 3 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 3 R CB 0.000 30.329 30.300 0.048 0.000 0.687 4 K N 3.342 123.755 120.400 0.022 0.000 2.349 4 K HA 0.181 4.503 4.320 0.004 0.000 0.288 4 K C -0.526 176.176 176.600 0.170 0.000 1.058 4 K CA -0.238 56.072 56.287 0.038 0.000 0.953 4 K CB 0.435 32.993 32.500 0.097 0.000 0.997 4 K HN 0.299 nan 8.250 nan 0.000 0.477 5 Y N 2.907 123.242 120.300 0.058 0.000 2.426 5 Y HA 0.111 4.663 4.550 0.003 0.000 0.344 5 Y C -0.112 175.849 175.900 0.101 0.000 1.256 5 Y CA -0.260 57.868 58.100 0.047 0.000 1.451 5 Y CB 0.303 38.748 38.460 -0.026 0.000 1.342 5 Y HN 0.449 nan 8.280 nan 0.000 0.600 6 F N 1.528 121.528 119.950 0.084 0.000 2.671 6 F HA 0.536 5.068 4.527 0.009 0.000 0.332 6 F C -1.592 174.186 175.800 -0.037 0.000 1.189 6 F CA -0.999 57.011 58.000 0.018 0.000 0.988 6 F CB 0.887 39.914 39.000 0.046 0.000 1.258 6 F HN 0.074 nan 8.300 nan 0.000 0.471 7 V N 5.619 125.471 119.914 -0.103 0.000 2.378 7 V HA 0.814 4.937 4.120 0.004 0.000 0.288 7 V C -0.194 175.937 176.094 0.062 0.000 1.016 7 V CA -0.601 61.732 62.300 0.054 0.000 0.840 7 V CB 1.168 32.975 31.823 -0.027 0.000 0.994 7 V HN 0.900 nan 8.190 nan 0.000 0.431 8 A N 4.041 127.042 122.820 0.301 0.000 2.330 8 A HA 0.910 5.232 4.320 0.004 0.000 0.327 8 A C 0.066 177.836 177.584 0.310 0.000 1.155 8 A CA -0.449 51.780 52.037 0.320 0.000 0.803 8 A CB 1.425 20.763 19.000 0.563 0.000 1.208 8 A HN 1.243 nan 8.150 nan 0.000 0.477 9 A N 2.646 125.541 122.820 0.125 0.000 2.280 9 A HA 0.541 4.863 4.320 0.004 0.000 0.320 9 A C -0.144 177.406 177.584 -0.058 0.000 1.366 9 A CA -0.560 51.358 52.037 -0.200 0.000 0.938 9 A CB -0.218 18.411 19.000 -0.619 0.000 1.157 9 A HN 0.721 nan 8.150 nan 0.000 0.536 10 N N 3.000 121.722 118.700 0.036 0.000 2.558 10 N HA 0.152 4.894 4.740 0.004 0.000 0.233 10 N C 0.185 175.791 175.510 0.160 0.000 1.038 10 N CA -0.644 52.451 53.050 0.075 0.000 0.934 10 N CB 0.119 38.622 38.487 0.026 0.000 1.175 10 N HN 0.681 nan 8.380 nan 0.000 0.512 11 W N 3.360 124.681 121.300 0.035 0.000 2.699 11 W HA 0.081 4.745 4.660 0.006 0.000 0.249 11 W C 1.116 177.637 176.519 0.004 0.000 1.280 11 W CA -0.158 57.188 57.345 0.002 0.000 1.345 11 W CB -0.535 28.931 29.460 0.009 0.000 1.128 11 W HN 0.534 nan 8.180 nan 0.000 0.642 12 K N -1.266 119.252 120.400 0.197 0.000 1.939 12 K HA -0.358 3.964 4.320 0.004 0.000 0.165 12 K C 0.338 177.001 176.600 0.105 0.000 1.508 12 K CA 1.454 57.788 56.287 0.079 0.000 0.525 12 K CB -1.701 30.822 32.500 0.039 0.000 0.615 12 K HN 0.021 nan 8.250 nan 0.000 0.888 13 C N 3.578 122.916 119.300 0.064 0.000 2.694 13 C HA 0.298 4.760 4.460 0.004 0.000 0.517 13 C C -0.768 174.258 174.990 0.059 0.000 1.184 13 C CA -0.367 58.685 59.018 0.056 0.000 1.476 13 C CB -2.202 25.552 27.740 0.023 0.000 1.743 13 C HN 0.318 nan 8.230 nan 0.000 0.612 14 N N 1.008 119.762 118.700 0.089 0.000 2.329 14 N HA 0.697 5.439 4.740 0.004 0.000 0.282 14 N C -0.558 174.950 175.510 -0.002 0.000 1.198 14 N CA 0.229 53.293 53.050 0.022 0.000 0.790 14 N CB 2.160 40.627 38.487 -0.032 0.000 1.579 14 N HN 0.694 nan 8.380 nan 0.000 0.475 15 G N 0.078 108.825 108.800 -0.088 0.000 2.592 15 G HA2 0.068 4.030 3.960 0.004 0.000 0.685 15 G HA3 0.068 4.030 3.960 0.004 0.000 0.685 15 G C -0.640 174.171 174.900 -0.148 0.000 1.278 15 G CA -0.513 44.446 45.100 -0.235 0.000 0.822 15 G HN 0.717 nan 8.290 nan 0.000 0.652 16 T N -0.561 113.853 114.554 -0.233 0.000 2.927 16 T HA 0.719 5.072 4.350 0.004 0.000 0.286 16 T C 1.780 176.325 174.700 -0.259 0.000 1.040 16 T CA -0.365 61.639 62.100 -0.160 0.000 1.010 16 T CB 1.588 70.394 68.868 -0.103 0.000 1.177 16 T HN 0.681 nan 8.240 nan 0.000 0.546 17 L N 0.203 121.306 121.223 -0.200 0.000 2.046 17 L HA -0.072 4.271 4.340 0.004 0.000 0.208 17 L C 2.883 179.717 176.870 -0.061 0.000 1.077 17 L CA 1.390 56.078 54.840 -0.254 0.000 0.747 17 L CB -0.498 41.369 42.059 -0.320 0.000 0.896 17 L HN 0.704 nan 8.230 nan 0.000 0.432 18 E N -0.096 120.054 120.200 -0.084 0.000 2.107 18 E HA -0.143 4.209 4.350 0.004 0.000 0.191 18 E C 2.391 178.926 176.600 -0.108 0.000 0.982 18 E CA 1.514 57.875 56.400 -0.066 0.000 0.809 18 E CB -0.176 29.486 29.700 -0.064 0.000 0.756 18 E HN 0.524 nan 8.360 nan 0.000 0.459 19 S N 0.609 116.212 115.700 -0.163 0.000 2.387 19 S HA -0.055 4.417 4.470 0.004 0.000 0.226 19 S C 2.200 176.607 174.600 -0.321 0.000 1.026 19 S CA 0.559 58.620 58.200 -0.232 0.000 0.972 19 S CB -0.453 62.591 63.200 -0.260 0.000 0.814 19 S HN 0.141 nan 8.310 nan 0.000 0.477 20 I N 1.621 121.997 120.570 -0.322 0.000 2.252 20 I HA -0.133 4.040 4.170 0.004 0.000 0.245 20 I C 2.742 178.725 176.117 -0.223 0.000 1.102 20 I CA 1.247 62.338 61.300 -0.348 0.000 1.385 20 I CB -0.253 37.617 38.000 -0.217 0.000 1.064 20 I HN 0.258 nan 8.210 nan 0.000 0.414 21 K N 0.136 120.473 120.400 -0.106 0.000 2.044 21 K HA -0.221 4.101 4.320 0.004 0.000 0.210 21 K C 2.367 178.885 176.600 -0.138 0.000 1.049 21 K CA 1.933 58.155 56.287 -0.109 0.000 0.927 21 K CB -0.293 32.190 32.500 -0.029 0.000 0.713 21 K HN 0.166 nan 8.250 nan 0.000 0.443 22 S N 0.557 116.167 115.700 -0.150 0.000 2.387 22 S HA -0.084 4.388 4.470 0.004 0.000 0.226 22 S C 1.851 176.327 174.600 -0.206 0.000 1.026 22 S CA 0.714 58.827 58.200 -0.146 0.000 0.972 22 S CB -0.090 63.032 63.200 -0.131 0.000 0.814 22 S HN 0.191 nan 8.310 nan 0.000 0.477 23 L N 1.875 122.900 121.223 -0.331 0.000 2.072 23 L HA 0.029 4.372 4.340 0.004 0.000 0.205 23 L C 2.721 179.185 176.870 -0.677 0.000 1.079 23 L CA 2.461 56.978 54.840 -0.538 0.000 0.752 23 L CB -1.292 40.334 42.059 -0.722 0.000 0.906 23 L HN 0.577 nan 8.230 nan 0.000 0.436 24 T N -3.322 110.967 114.554 -0.442 0.000 2.867 24 T HA -0.179 4.173 4.350 0.004 0.000 0.268 24 T C 1.820 176.447 174.700 -0.122 0.000 1.057 24 T CA 1.413 63.338 62.100 -0.292 0.000 1.136 24 T CB -0.725 68.034 68.868 -0.182 0.000 0.874 24 T HN 0.320 nan 8.240 nan 0.000 0.466 25 N N 2.044 120.682 118.700 -0.104 0.000 2.166 25 N HA -0.127 4.616 4.740 0.004 0.000 0.186 25 N C 2.038 177.580 175.510 0.053 0.000 1.019 25 N CA 1.791 54.829 53.050 -0.019 0.000 0.856 25 N CB -0.367 38.100 38.487 -0.034 0.000 0.993 25 N HN 0.642 nan 8.380 nan 0.000 0.426 26 S N -1.071 114.661 115.700 0.053 0.000 2.414 26 S HA -0.014 4.458 4.470 0.004 0.000 0.227 26 S C 1.812 176.630 174.600 0.363 0.000 1.022 26 S CA 0.330 58.630 58.200 0.166 0.000 0.958 26 S CB -0.623 62.665 63.200 0.147 0.000 0.797 26 S HN 0.154 nan 8.310 nan 0.000 0.493 27 F N 3.298 123.302 119.950 0.090 0.000 2.134 27 F HA 0.081 4.610 4.527 0.004 0.000 0.299 27 F C 2.311 178.309 175.800 0.331 0.000 1.097 27 F CA 0.283 58.369 58.000 0.144 0.000 1.264 27 F CB -1.356 37.554 39.000 -0.150 0.000 1.001 27 F HN 0.228 nan 8.300 nan 0.000 0.479 28 N N 0.511 119.464 118.700 0.422 0.000 2.364 28 N HA -0.167 4.575 4.740 0.004 0.000 0.183 28 N C 1.355 177.044 175.510 0.299 0.000 1.022 28 N CA 0.944 54.244 53.050 0.416 0.000 0.883 28 N CB -0.819 37.804 38.487 0.226 0.000 0.965 28 N HN 0.451 nan 8.380 nan 0.000 0.438 29 N N 0.044 118.892 118.700 0.247 0.000 2.309 29 N HA -0.074 4.668 4.740 0.004 0.000 0.182 29 N C 0.251 175.862 175.510 0.169 0.000 1.018 29 N CA -0.036 53.116 53.050 0.170 0.000 0.876 29 N CB 0.091 38.662 38.487 0.140 0.000 0.972 29 N HN 0.097 nan 8.380 nan 0.000 0.434 30 L N 1.604 122.969 121.223 0.237 0.000 2.433 30 L HA 0.117 4.459 4.340 0.004 0.000 0.275 30 L C -0.611 176.380 176.870 0.201 0.000 1.128 30 L CA -0.037 54.928 54.840 0.208 0.000 0.875 30 L CB 0.416 42.607 42.059 0.221 0.000 1.171 30 L HN -0.066 nan 8.230 nan 0.000 0.463 31 D N 5.234 125.702 120.400 0.113 0.000 2.316 31 D HA 0.363 5.005 4.640 0.004 0.000 0.245 31 D C -0.904 175.448 176.300 0.087 0.000 1.171 31 D CA 0.190 54.208 54.000 0.031 0.000 0.856 31 D CB 0.198 40.999 40.800 0.001 0.000 1.090 31 D HN 0.324 nan 8.370 nan 0.000 0.476 32 F N 0.986 120.864 119.950 -0.121 0.000 2.626 32 F HA 0.462 4.991 4.527 0.004 0.000 0.311 32 F C -0.953 174.765 175.800 -0.138 0.000 1.088 32 F CA -1.260 56.661 58.000 -0.133 0.000 0.949 32 F CB 1.219 40.114 39.000 -0.174 0.000 1.322 32 F HN -0.027 nan 8.300 nan 0.000 0.461 33 D N 3.555 123.960 120.400 0.007 0.000 2.359 33 D HA 0.324 4.966 4.640 0.004 0.000 0.230 33 D C -1.781 174.538 176.300 0.032 0.000 1.118 33 D CA -2.417 51.535 54.000 -0.080 0.000 0.844 33 D CB 1.877 42.663 40.800 -0.023 0.000 1.059 33 D HN 0.346 nan 8.370 nan 0.000 0.493 34 P HA -0.091 nan 4.420 nan 0.000 0.234 34 P C 0.966 178.293 177.300 0.045 0.000 1.167 34 P CA 0.526 63.649 63.100 0.039 0.000 0.763 34 P CB 0.235 31.879 31.700 -0.093 0.000 0.835 35 S N -1.358 114.350 115.700 0.014 0.000 2.501 35 S HA 0.105 4.578 4.470 0.004 0.000 0.220 35 S C 1.705 176.323 174.600 0.030 0.000 0.997 35 S CA 0.181 58.393 58.200 0.021 0.000 0.919 35 S CB -0.347 62.853 63.200 0.001 0.000 0.778 35 S HN -0.000 nan 8.310 nan 0.000 0.523 36 K N 0.312 120.734 120.400 0.037 0.000 2.308 36 K HA 0.414 4.737 4.320 0.004 0.000 0.197 36 K C -0.098 176.527 176.600 0.041 0.000 1.049 36 K CA 0.169 56.472 56.287 0.027 0.000 0.991 36 K CB 0.103 32.616 32.500 0.022 0.000 0.836 36 K HN 0.450 nan 8.250 nan 0.000 0.500 37 L N 1.226 122.494 121.223 0.075 0.000 2.493 37 L HA 0.359 4.701 4.340 0.004 0.000 0.265 37 L C -1.986 174.894 176.870 0.017 0.000 0.954 37 L CA -0.442 54.429 54.840 0.050 0.000 0.844 37 L CB 2.192 44.259 42.059 0.013 0.000 1.302 37 L HN -0.155 nan 8.230 nan 0.000 0.405 38 D N 4.156 124.518 120.400 -0.063 0.000 2.313 38 D HA 0.400 5.043 4.640 0.004 0.000 0.239 38 D C -0.743 175.268 176.300 -0.483 0.000 1.142 38 D CA 0.210 54.070 54.000 -0.234 0.000 0.847 38 D CB 2.018 42.641 40.800 -0.296 0.000 1.082 38 D HN 0.305 nan 8.370 nan 0.000 0.480 39 V N 3.553 123.240 119.914 -0.380 0.000 2.326 39 V HA 0.258 4.381 4.120 0.004 0.000 0.281 39 V C 0.163 176.108 176.094 -0.247 0.000 1.015 39 V CA -0.753 61.320 62.300 -0.379 0.000 0.823 39 V CB 1.638 33.135 31.823 -0.543 0.000 1.009 39 V HN 0.211 nan 8.190 nan 0.000 0.436 40 V N 5.513 125.177 119.914 -0.416 0.000 2.459 40 V HA 0.608 4.730 4.120 0.004 0.000 0.295 40 V C -0.121 175.729 176.094 -0.408 0.000 1.029 40 V CA -0.758 61.243 62.300 -0.497 0.000 0.874 40 V CB 2.041 33.343 31.823 -0.868 0.000 0.985 40 V HN 0.639 nan 8.190 nan 0.000 0.438 41 V N 4.873 124.486 119.914 -0.502 0.000 2.555 41 V HA 0.688 4.810 4.120 0.004 0.000 0.302 41 V C -1.268 174.383 176.094 -0.739 0.000 1.038 41 V CA -0.379 61.565 62.300 -0.593 0.000 0.887 41 V CB 1.521 32.959 31.823 -0.641 0.000 0.991 41 V HN 0.648 nan 8.190 nan 0.000 0.434 42 F N 8.197 127.906 119.950 -0.402 0.000 2.359 42 F HA 0.582 5.111 4.527 0.004 0.000 0.370 42 F C -2.080 173.606 175.800 -0.189 0.000 1.077 42 F CA -2.169 55.720 58.000 -0.184 0.000 1.136 42 F CB 1.484 40.439 39.000 -0.075 0.000 1.387 42 F HN 0.439 nan 8.300 nan 0.000 0.468 43 P HA 0.199 nan 4.420 nan 0.000 0.279 43 P C -0.215 177.283 177.300 0.332 0.000 1.276 43 P CA -0.326 62.953 63.100 0.298 0.000 0.801 43 P CB 1.432 33.328 31.700 0.325 0.000 1.127 44 V N 1.070 121.211 119.914 0.378 0.000 2.788 44 V HA -0.089 4.034 4.120 0.004 0.000 0.307 44 V C 2.316 178.514 176.094 0.174 0.000 1.069 44 V CA 1.098 63.523 62.300 0.208 0.000 1.173 44 V CB -0.208 31.680 31.823 0.109 0.000 0.925 44 V HN 0.822 nan 8.190 nan 0.000 0.492 45 S N 3.823 119.579 115.700 0.092 0.000 2.380 45 S HA -0.210 4.263 4.470 0.004 0.000 0.229 45 S C 1.624 176.278 174.600 0.090 0.000 1.043 45 S CA 1.809 60.058 58.200 0.082 0.000 1.038 45 S CB -0.909 62.298 63.200 0.012 0.000 0.872 45 S HN 1.164 nan 8.310 nan 0.000 0.456 46 V N -0.997 118.910 119.914 -0.011 0.000 3.141 46 V HA 0.083 4.206 4.120 0.004 0.000 0.265 46 V C 1.800 177.899 176.094 0.008 0.000 1.126 46 V CA 1.520 63.792 62.300 -0.046 0.000 1.141 46 V CB -1.543 30.193 31.823 -0.146 0.000 0.743 46 V HN 0.637 nan 8.190 nan 0.000 0.492 47 H N -2.378 116.779 119.070 0.146 0.000 2.575 47 H HA 0.176 4.734 4.556 0.004 0.000 0.267 47 H C 1.766 177.223 175.328 0.215 0.000 0.966 47 H CA 0.638 56.791 56.048 0.176 0.000 1.165 47 H CB 0.185 30.069 29.762 0.204 0.000 1.433 47 H HN 0.510 nan 8.280 nan 0.000 0.544 48 Y N 1.829 122.252 120.300 0.205 0.000 2.097 48 Y HA -0.313 4.240 4.550 0.005 0.000 0.282 48 Y C 2.177 178.151 175.900 0.123 0.000 1.152 48 Y CA 2.147 60.331 58.100 0.139 0.000 1.136 48 Y CB -0.108 38.405 38.460 0.089 0.000 0.975 48 Y HN 0.175 nan 8.280 nan 0.000 0.498 49 D N -1.389 119.148 120.400 0.227 0.000 2.097 49 D HA -0.261 4.381 4.640 0.004 0.000 0.195 49 D C 2.297 178.639 176.300 0.070 0.000 0.989 49 D CA 1.782 55.861 54.000 0.131 0.000 0.827 49 D CB -0.527 40.376 40.800 0.171 0.000 0.966 49 D HN 0.556 nan 8.370 nan 0.000 0.456 50 H N -0.812 118.280 119.070 0.035 0.000 2.319 50 H HA -0.112 4.446 4.556 0.004 0.000 0.299 50 H C 1.612 176.923 175.328 -0.027 0.000 1.092 50 H CA 1.940 57.999 56.048 0.019 0.000 1.302 50 H CB 0.043 29.842 29.762 0.062 0.000 1.373 50 H HN 0.198 nan 8.280 nan 0.000 0.497 51 T N 0.447 114.984 114.554 -0.029 0.000 2.777 51 T HA -0.139 4.213 4.350 0.004 0.000 0.266 51 T C 2.104 176.667 174.700 -0.228 0.000 1.040 51 T CA 1.416 63.448 62.100 -0.114 0.000 1.141 51 T CB -0.207 68.644 68.868 -0.028 0.000 0.868 51 T HN 0.216 nan 8.240 nan 0.000 0.444 52 R N 1.596 121.893 120.500 -0.338 0.000 2.081 52 R HA 0.012 4.354 4.340 0.004 0.000 0.235 52 R C 2.143 178.350 176.300 -0.154 0.000 1.131 52 R CA 1.586 57.496 56.100 -0.316 0.000 0.960 52 R CB -0.266 29.767 30.300 -0.446 0.000 0.856 52 R HN 0.316 nan 8.270 nan 0.000 0.436 53 K N -0.557 119.765 120.400 -0.130 0.000 2.097 53 K HA -0.068 4.254 4.320 0.004 0.000 0.205 53 K C 1.798 178.338 176.600 -0.101 0.000 1.050 53 K CA 1.111 57.346 56.287 -0.086 0.000 0.938 53 K CB -0.115 32.347 32.500 -0.063 0.000 0.718 53 K HN 0.066 nan 8.250 nan 0.000 0.442 54 L N 1.115 122.238 121.223 -0.167 0.000 2.072 54 L HA -0.029 4.313 4.340 0.004 0.000 0.205 54 L C 0.959 177.775 176.870 -0.090 0.000 1.079 54 L CA 1.246 55.987 54.840 -0.165 0.000 0.752 54 L CB -0.587 41.307 42.059 -0.276 0.000 0.906 54 L HN 0.077 nan 8.230 nan 0.000 0.436 55 L N -0.170 121.003 121.223 -0.084 0.000 2.397 55 L HA 0.085 4.428 4.340 0.004 0.000 0.271 55 L C 0.631 177.559 176.870 0.096 0.000 1.148 55 L CA -0.072 54.761 54.840 -0.011 0.000 0.825 55 L CB 0.308 42.327 42.059 -0.067 0.000 1.117 55 L HN 0.186 nan 8.230 nan 0.000 0.456 56 Q N 0.569 120.506 119.800 0.229 0.000 2.394 56 Q HA 0.042 4.384 4.340 0.004 0.000 0.248 56 Q C 1.264 177.363 176.000 0.165 0.000 0.992 56 Q CA 0.097 56.004 55.803 0.173 0.000 0.888 56 Q CB 1.061 29.894 28.738 0.157 0.000 1.257 56 Q HN 0.804 nan 8.270 nan 0.000 0.462 57 S N 1.391 117.126 115.700 0.059 0.000 2.440 57 S HA -0.271 4.202 4.470 0.004 0.000 0.240 57 S C 1.451 176.048 174.600 -0.005 0.000 1.014 57 S CA 1.665 59.883 58.200 0.029 0.000 0.980 57 S CB -0.325 62.875 63.200 -0.001 0.000 0.775 57 S HN 0.705 nan 8.310 nan 0.000 0.499 58 K N 0.378 120.715 120.400 -0.106 0.000 2.147 58 K HA -0.021 4.302 4.320 0.004 0.000 0.205 58 K C -0.116 176.385 176.600 -0.165 0.000 1.049 58 K CA 0.554 56.654 56.287 -0.312 0.000 0.936 58 K CB -0.542 31.494 32.500 -0.773 0.000 0.722 58 K HN 0.378 nan 8.250 nan 0.000 0.446 59 F N 2.705 122.716 119.950 0.102 0.000 2.427 59 F HA 0.150 4.679 4.527 0.003 0.000 0.352 59 F C 0.489 176.311 175.800 0.036 0.000 1.100 59 F CA -0.501 57.587 58.000 0.147 0.000 1.191 59 F CB 1.203 40.278 39.000 0.124 0.000 1.128 59 F HN -0.075 nan 8.300 nan 0.000 0.533 60 S N 1.164 116.964 115.700 0.166 0.000 2.632 60 S HA 0.657 5.129 4.470 0.004 0.000 0.271 60 S C 0.024 174.605 174.600 -0.033 0.000 1.260 60 S CA -0.789 57.463 58.200 0.086 0.000 1.010 60 S CB 1.280 64.531 63.200 0.086 0.000 0.965 60 S HN 0.688 nan 8.310 nan 0.000 0.534 61 T N -1.205 113.355 114.554 0.009 0.000 2.906 61 T HA 0.882 5.235 4.350 0.004 0.000 0.295 61 T C -0.131 174.608 174.700 0.064 0.000 1.075 61 T CA -0.801 61.242 62.100 -0.094 0.000 1.005 61 T CB 1.909 70.701 68.868 -0.127 0.000 1.136 61 T HN 0.816 nan 8.240 nan 0.000 0.498 62 G N 0.270 109.027 108.800 -0.070 0.000 2.663 62 G HA2 0.688 4.650 3.960 0.004 0.000 0.299 62 G HA3 0.688 4.650 3.960 0.004 0.000 0.299 62 G C -1.328 173.781 174.900 0.349 0.000 1.372 62 G CA -0.959 44.235 45.100 0.157 0.000 0.781 62 G HN 1.211 nan 8.290 nan 0.000 0.491 63 I N -2.596 118.203 120.570 0.382 0.000 2.750 63 I HA 0.535 4.708 4.170 0.004 0.000 0.308 63 I C 0.646 176.930 176.117 0.279 0.000 1.016 63 I CA -1.066 60.403 61.300 0.282 0.000 1.098 63 I CB 2.384 40.412 38.000 0.047 0.000 1.279 63 I HN 0.514 nan 8.210 nan 0.000 0.454 64 Q N 1.430 121.311 119.800 0.135 0.000 2.435 64 Q HA 0.133 4.475 4.340 0.004 0.000 0.207 64 Q C -0.407 175.550 176.000 -0.071 0.000 0.956 64 Q CA 0.632 56.423 55.803 -0.020 0.000 0.917 64 Q CB 0.049 28.766 28.738 -0.035 0.000 0.997 64 Q HN 0.676 nan 8.270 nan 0.000 0.497 65 N N -0.789 117.889 118.700 -0.037 0.000 2.647 65 N HA 0.212 4.954 4.740 0.004 0.000 0.259 65 N C -1.771 173.713 175.510 -0.044 0.000 1.098 65 N CA -0.466 52.549 53.050 -0.058 0.000 0.984 65 N CB 1.932 40.365 38.487 -0.090 0.000 1.683 65 N HN -0.109 nan 8.380 nan 0.000 0.501 66 V N -0.161 119.724 119.914 -0.049 0.000 2.864 66 V HA 0.730 4.853 4.120 0.004 0.000 0.314 66 V C 0.587 176.644 176.094 -0.063 0.000 1.073 66 V CA -0.930 61.341 62.300 -0.049 0.000 0.956 66 V CB 1.433 33.229 31.823 -0.046 0.000 1.023 66 V HN 0.629 nan 8.190 nan 0.000 0.435 67 S N 1.159 116.827 115.700 -0.053 0.000 2.576 67 S HA 0.215 4.687 4.470 0.004 0.000 0.276 67 S C 1.171 175.685 174.600 -0.144 0.000 1.339 67 S CA 0.012 58.172 58.200 -0.067 0.000 1.039 67 S CB 0.746 63.943 63.200 -0.005 0.000 0.902 67 S HN 1.035 nan 8.310 nan 0.000 0.516 68 K N 2.488 122.721 120.400 -0.279 0.000 2.305 68 K HA 0.039 4.362 4.320 0.004 0.000 0.199 68 K C -0.359 175.946 176.600 -0.492 0.000 1.047 68 K CA 0.548 56.590 56.287 -0.408 0.000 0.976 68 K CB -0.137 32.040 32.500 -0.538 0.000 0.765 68 K HN 0.451 nan 8.250 nan 0.000 0.474 69 F N 1.955 121.730 119.950 -0.291 0.000 2.377 69 F HA 0.410 4.945 4.527 0.013 0.000 0.328 69 F C 1.518 177.159 175.800 -0.265 0.000 1.094 69 F CA -0.550 57.182 58.000 -0.447 0.000 1.093 69 F CB 0.875 39.170 39.000 -1.175 0.000 1.214 69 F HN 0.010 nan 8.300 nan 0.000 0.518 70 G N 0.435 109.264 108.800 0.048 0.000 2.504 70 G HA2 0.118 4.080 3.960 0.004 0.000 0.257 70 G HA3 0.118 4.080 3.960 0.004 0.000 0.257 70 G C -0.369 174.622 174.900 0.151 0.000 1.451 70 G CA -0.786 44.361 45.100 0.077 0.000 1.059 70 G HN 0.512 nan 8.290 nan 0.000 0.550 71 N N 0.092 118.875 118.700 0.138 0.000 2.492 71 N HA 0.507 5.249 4.740 0.004 0.000 0.260 71 N C 0.626 176.260 175.510 0.206 0.000 1.215 71 N CA 1.150 54.291 53.050 0.151 0.000 0.923 71 N CB 1.108 39.644 38.487 0.082 0.000 1.092 71 N HN 1.069 nan 8.380 nan 0.000 0.448 72 G N -0.633 108.265 108.800 0.163 0.000 2.320 72 G HA2 -0.088 3.874 3.960 0.004 0.000 0.274 72 G HA3 -0.088 3.874 3.960 0.004 0.000 0.274 72 G C -1.188 173.579 174.900 -0.221 0.000 1.324 72 G CA -0.809 44.288 45.100 -0.004 0.000 0.957 72 G HN 0.329 nan 8.290 nan 0.000 0.481 73 S N 0.974 116.328 115.700 -0.577 0.000 4.051 73 S HA 0.409 4.881 4.470 0.004 0.000 0.215 73 S C -1.074 172.987 174.600 -0.898 0.000 1.289 73 S CA 0.300 58.148 58.200 -0.585 0.000 0.907 73 S CB -0.801 62.126 63.200 -0.455 0.000 1.603 73 S HN 0.416 nan 8.310 nan 0.000 0.453 74 Y N 0.122 120.344 120.300 -0.130 0.000 2.592 74 Y HA 0.224 4.779 4.550 0.009 0.000 0.354 74 Y C 0.643 176.505 175.900 -0.062 0.000 1.063 74 Y CA -1.148 56.865 58.100 -0.145 0.000 1.205 74 Y CB -0.238 38.118 38.460 -0.174 0.000 1.106 74 Y HN 0.117 nan 8.280 nan 0.000 0.649 75 T N 1.471 116.039 114.554 0.024 0.000 2.871 75 T HA 0.311 4.664 4.350 0.004 0.000 0.296 75 T C 1.279 176.005 174.700 0.043 0.000 0.998 75 T CA 1.620 63.732 62.100 0.019 0.000 1.162 75 T CB 0.363 69.226 68.868 -0.009 0.000 0.947 75 T HN 1.059 nan 8.240 nan 0.000 0.536 76 G N 2.642 111.463 108.800 0.034 0.000 2.175 76 G HA2 -0.191 3.772 3.960 0.004 0.000 0.244 76 G HA3 -0.191 3.772 3.960 0.004 0.000 0.244 76 G C -0.021 174.897 174.900 0.031 0.000 0.982 76 G CA -0.357 44.758 45.100 0.025 0.000 0.641 76 G HN 0.631 nan 8.290 nan 0.000 0.527 77 E N -0.094 120.144 120.200 0.064 0.000 2.277 77 E HA 0.578 4.930 4.350 0.004 0.000 0.274 77 E C -0.100 176.526 176.600 0.044 0.000 1.022 77 E CA -0.525 55.916 56.400 0.069 0.000 0.853 77 E CB 2.110 31.890 29.700 0.134 0.000 1.086 77 E HN 0.231 nan 8.360 nan 0.000 0.397 78 V N 2.469 122.394 119.914 0.019 0.000 2.326 78 V HA 0.149 4.271 4.120 0.004 0.000 0.281 78 V C 0.436 176.530 176.094 -0.001 0.000 1.015 78 V CA -0.732 61.569 62.300 0.002 0.000 0.823 78 V CB 1.021 32.830 31.823 -0.024 0.000 1.009 78 V HN 0.693 nan 8.190 nan 0.000 0.436 79 S N 4.138 119.846 115.700 0.012 0.000 2.614 79 S HA 0.538 5.010 4.470 0.004 0.000 0.265 79 S C 1.399 175.991 174.600 -0.015 0.000 1.303 79 S CA 0.127 58.330 58.200 0.006 0.000 1.000 79 S CB 1.702 64.921 63.200 0.032 0.000 0.935 79 S HN 0.987 nan 8.310 nan 0.000 0.551 80 A N 0.867 123.674 122.820 -0.022 0.000 2.015 80 A HA 0.007 4.330 4.320 0.004 0.000 0.219 80 A C 1.944 179.515 177.584 -0.022 0.000 1.163 80 A CA 1.388 53.408 52.037 -0.029 0.000 0.646 80 A CB -0.974 18.005 19.000 -0.035 0.000 0.806 80 A HN 0.922 nan 8.150 nan 0.000 0.448 81 E N 0.026 120.221 120.200 -0.010 0.000 2.072 81 E HA -0.099 4.253 4.350 0.004 0.000 0.191 81 E C 1.719 178.314 176.600 -0.007 0.000 0.985 81 E CA 1.201 57.599 56.400 -0.004 0.000 0.801 81 E CB -0.289 29.416 29.700 0.009 0.000 0.750 81 E HN 0.691 nan 8.360 nan 0.000 0.452 82 I N 0.770 121.335 120.570 -0.007 0.000 2.252 82 I HA -0.264 3.909 4.170 0.004 0.000 0.245 82 I C 2.347 178.442 176.117 -0.036 0.000 1.102 82 I CA 0.932 62.224 61.300 -0.014 0.000 1.385 82 I CB -0.246 37.749 38.000 -0.009 0.000 1.064 82 I HN 0.122 nan 8.210 nan 0.000 0.414 83 A N 1.043 123.833 122.820 -0.051 0.000 1.902 83 A HA -0.283 4.039 4.320 0.004 0.000 0.217 83 A C 2.297 179.845 177.584 -0.060 0.000 1.181 83 A CA 2.180 54.168 52.037 -0.081 0.000 0.623 83 A CB -0.536 18.417 19.000 -0.078 0.000 0.818 83 A HN 0.381 nan 8.150 nan 0.000 0.443 84 K N 0.211 120.589 120.400 -0.038 0.000 2.063 84 K HA -0.242 4.081 4.320 0.004 0.000 0.208 84 K C 1.647 178.238 176.600 -0.014 0.000 1.048 84 K CA 2.166 58.438 56.287 -0.025 0.000 0.928 84 K CB -0.415 32.073 32.500 -0.020 0.000 0.713 84 K HN 0.395 nan 8.250 nan 0.000 0.442 85 D N -0.641 119.752 120.400 -0.011 0.000 2.178 85 D HA -0.111 4.531 4.640 0.004 0.000 0.202 85 D C 1.350 177.654 176.300 0.006 0.000 0.974 85 D CA 0.694 54.694 54.000 -0.000 0.000 0.841 85 D CB 0.119 40.920 40.800 0.001 0.000 0.953 85 D HN 0.174 nan 8.370 nan 0.000 0.478 86 L N 0.449 121.669 121.223 -0.005 0.000 2.599 86 L HA 0.172 4.514 4.340 0.004 0.000 0.230 86 L C 0.375 177.270 176.870 0.041 0.000 1.141 86 L CA 0.702 55.550 54.840 0.013 0.000 0.877 86 L CB -1.666 40.372 42.059 -0.034 0.000 1.009 86 L HN 0.202 nan 8.230 nan 0.000 0.447 87 N N -0.302 118.411 118.700 0.022 0.000 2.725 87 N HA -0.229 4.513 4.740 0.004 0.000 0.249 87 N C 0.050 175.594 175.510 0.057 0.000 1.103 87 N CA 0.091 53.162 53.050 0.036 0.000 0.707 87 N CB -0.964 37.555 38.487 0.053 0.000 1.043 87 N HN 0.255 nan 8.380 nan 0.000 0.553 88 I N 0.879 121.445 120.570 -0.006 0.000 2.494 88 I HA -0.059 4.113 4.170 0.004 0.000 0.289 88 I C 1.697 177.819 176.117 0.009 0.000 1.106 88 I CA 0.431 61.715 61.300 -0.028 0.000 1.369 88 I CB 0.794 38.627 38.000 -0.279 0.000 1.410 88 I HN 0.278 nan 8.210 nan 0.000 0.523 89 E N 5.486 125.728 120.200 0.069 0.000 2.046 89 E HA -0.094 4.258 4.350 0.004 0.000 0.190 89 E C -0.310 176.180 176.600 -0.182 0.000 0.982 89 E CA 1.039 57.397 56.400 -0.069 0.000 0.800 89 E CB 0.345 30.021 29.700 -0.040 0.000 0.756 89 E HN 0.533 nan 8.360 nan 0.000 0.449 90 Y N -0.498 119.873 120.300 0.117 0.000 2.487 90 Y HA 0.398 4.950 4.550 0.003 0.000 0.337 90 Y C -0.276 175.809 175.900 0.309 0.000 1.076 90 Y CA -1.117 57.122 58.100 0.231 0.000 1.115 90 Y CB 2.004 40.652 38.460 0.315 0.000 1.235 90 Y HN -0.169 nan 8.280 nan 0.000 0.468 91 V N 0.371 120.556 119.914 0.451 0.000 2.841 91 V HA 0.629 4.752 4.120 0.004 0.000 0.310 91 V C -0.874 175.292 176.094 0.119 0.000 1.090 91 V CA -1.198 61.264 62.300 0.271 0.000 0.930 91 V CB 1.871 33.748 31.823 0.091 0.000 1.014 91 V HN 0.663 nan 8.190 nan 0.000 0.425 92 I N 4.298 124.820 120.570 -0.080 0.000 2.331 92 I HA 0.546 4.719 4.170 0.004 0.000 0.292 92 I C -0.501 175.547 176.117 -0.115 0.000 0.998 92 I CA -0.265 60.905 61.300 -0.217 0.000 1.267 92 I CB 1.393 39.153 38.000 -0.401 0.000 1.386 92 I HN 0.531 nan 8.210 nan 0.000 0.476 93 I N 4.321 124.823 120.570 -0.113 0.000 2.608 93 I HA 0.454 4.626 4.170 0.004 0.000 0.295 93 I C 0.812 176.875 176.117 -0.090 0.000 1.049 93 I CA -0.507 60.729 61.300 -0.107 0.000 1.063 93 I CB 1.985 39.892 38.000 -0.155 0.000 1.248 93 I HN 0.816 nan 8.210 nan 0.000 0.424 94 G N 2.899 111.674 108.800 -0.043 0.000 2.160 94 G HA2 -0.253 3.709 3.960 0.004 0.000 0.251 94 G HA3 -0.253 3.709 3.960 0.004 0.000 0.251 94 G C 0.291 175.210 174.900 0.031 0.000 1.008 94 G CA -0.129 44.969 45.100 -0.002 0.000 0.724 94 G HN 0.803 nan 8.290 nan 0.000 0.514 95 H N -0.324 118.722 119.070 -0.041 0.000 2.928 95 H HA 0.151 4.709 4.556 0.003 0.000 0.338 95 H C 1.608 176.955 175.328 0.031 0.000 1.047 95 H CA 0.521 56.559 56.048 -0.017 0.000 1.435 95 H CB 0.154 29.891 29.762 -0.041 0.000 1.428 95 H HN 0.313 nan 8.280 nan 0.000 0.590 96 F N 4.731 124.499 119.950 -0.303 0.000 2.115 96 F HA -0.286 4.243 4.527 0.002 0.000 0.300 96 F C 1.816 177.633 175.800 0.029 0.000 1.092 96 F CA 2.112 60.020 58.000 -0.154 0.000 1.245 96 F CB 0.012 38.839 39.000 -0.288 0.000 0.995 96 F HN 0.636 nan 8.300 nan 0.000 0.481 97 E N 0.063 120.147 120.200 -0.193 0.000 2.153 97 E HA -0.166 4.187 4.350 0.004 0.000 0.194 97 E C 2.244 178.867 176.600 0.038 0.000 0.988 97 E CA 1.254 57.500 56.400 -0.257 0.000 0.811 97 E CB -0.124 29.685 29.700 0.182 0.000 0.746 97 E HN 0.477 nan 8.360 nan 0.000 0.466 98 R N 0.194 120.786 120.500 0.152 0.000 2.153 98 R HA 0.053 4.396 4.340 0.004 0.000 0.218 98 R C 2.186 178.554 176.300 0.114 0.000 1.072 98 R CA 0.564 56.812 56.100 0.247 0.000 0.990 98 R CB -0.053 30.326 30.300 0.131 0.000 0.889 98 R HN 0.100 nan 8.270 nan 0.000 0.452 99 R N 0.725 121.216 120.500 -0.016 0.000 2.090 99 R HA -0.062 4.280 4.340 0.004 0.000 0.228 99 R C 2.255 178.437 176.300 -0.198 0.000 1.110 99 R CA 1.039 57.102 56.100 -0.061 0.000 0.973 99 R CB -0.073 30.214 30.300 -0.021 0.000 0.869 99 R HN 0.104 nan 8.270 nan 0.000 0.440 100 K N -0.090 120.060 120.400 -0.417 0.000 2.044 100 K HA -0.090 4.233 4.320 0.004 0.000 0.204 100 K C 1.208 177.417 176.600 -0.651 0.000 1.049 100 K CA 1.233 57.132 56.287 -0.647 0.000 0.945 100 K CB 0.165 31.960 32.500 -1.174 0.000 0.724 100 K HN 0.113 nan 8.250 nan 0.000 0.440 101 Y N -1.514 118.552 120.300 -0.391 0.000 2.507 101 Y HA 0.158 4.711 4.550 0.004 0.000 0.263 101 Y C 0.630 176.029 175.900 -0.836 0.000 1.093 101 Y CA 0.047 57.755 58.100 -0.654 0.000 1.285 101 Y CB 0.561 38.502 38.460 -0.865 0.000 1.115 101 Y HN -0.041 nan 8.280 nan 0.000 0.533 102 F N -1.691 118.272 119.950 0.022 0.000 2.791 102 F HA 0.302 4.831 4.527 0.003 0.000 0.316 102 F C -0.039 175.851 175.800 0.151 0.000 1.134 102 F CA -0.882 57.181 58.000 0.105 0.000 1.222 102 F CB -0.623 38.429 39.000 0.087 0.000 1.034 102 F HN 0.030 nan 8.300 nan 0.000 0.516 103 H N -0.653 118.468 119.070 0.084 0.000 2.958 103 H HA -0.244 4.314 4.556 0.003 0.000 0.274 103 H C 0.685 176.048 175.328 0.057 0.000 1.184 103 H CA 0.825 56.905 56.048 0.054 0.000 1.143 103 H CB -1.247 28.549 29.762 0.058 0.000 1.297 103 H HN 0.488 nan 8.280 nan 0.000 0.356 104 E N 1.762 122.043 120.200 0.135 0.000 2.299 104 E HA 0.198 4.550 4.350 0.004 0.000 0.272 104 E C 0.679 177.315 176.600 0.060 0.000 1.043 104 E CA 0.434 56.887 56.400 0.089 0.000 0.895 104 E CB 0.607 30.351 29.700 0.073 0.000 1.011 104 E HN 0.424 nan 8.360 nan 0.000 0.432 105 T N 0.875 115.461 114.554 0.052 0.000 2.938 105 T HA 0.196 4.548 4.350 0.004 0.000 0.285 105 T C 0.747 175.473 174.700 0.044 0.000 1.028 105 T CA -0.852 61.276 62.100 0.047 0.000 1.005 105 T CB 1.174 70.070 68.868 0.046 0.000 1.157 105 T HN 0.284 nan 8.240 nan 0.000 0.550 106 D N 0.047 120.479 120.400 0.053 0.000 2.182 106 D HA -0.099 4.543 4.640 0.004 0.000 0.201 106 D C 1.874 178.206 176.300 0.053 0.000 0.986 106 D CA 0.933 54.975 54.000 0.070 0.000 0.847 106 D CB 0.044 40.882 40.800 0.062 0.000 0.942 106 D HN 0.546 nan 8.370 nan 0.000 0.467 107 E N 0.907 121.123 120.200 0.026 0.000 2.047 107 E HA -0.128 4.225 4.350 0.004 0.000 0.191 107 E C 1.575 178.161 176.600 -0.023 0.000 0.987 107 E CA 0.712 57.114 56.400 0.004 0.000 0.799 107 E CB -0.092 29.605 29.700 -0.004 0.000 0.752 107 E HN 0.326 nan 8.360 nan 0.000 0.449 108 D N 0.205 120.586 120.400 -0.031 0.000 2.123 108 D HA -0.131 4.511 4.640 0.004 0.000 0.196 108 D C 2.129 178.388 176.300 -0.068 0.000 0.992 108 D CA 0.765 54.723 54.000 -0.070 0.000 0.833 108 D CB -0.252 40.519 40.800 -0.048 0.000 0.954 108 D HN 0.048 nan 8.370 nan 0.000 0.455 109 V N 1.059 120.955 119.914 -0.029 0.000 2.295 109 V HA -0.246 3.877 4.120 0.004 0.000 0.246 109 V C 2.612 178.676 176.094 -0.049 0.000 1.049 109 V CA 1.726 63.997 62.300 -0.048 0.000 1.024 109 V CB -0.484 31.337 31.823 -0.003 0.000 0.648 109 V HN 0.128 nan 8.190 nan 0.000 0.447 110 R N 0.210 120.721 120.500 0.018 0.000 2.083 110 R HA -0.196 4.146 4.340 0.004 0.000 0.237 110 R C 2.261 178.546 176.300 -0.025 0.000 1.137 110 R CA 2.061 58.184 56.100 0.037 0.000 0.951 110 R CB -0.207 30.122 30.300 0.049 0.000 0.851 110 R HN 0.650 nan 8.270 nan 0.000 0.434 111 E N 0.014 120.176 120.200 -0.064 0.000 2.152 111 E HA -0.152 4.200 4.350 0.004 0.000 0.192 111 E C 1.931 178.460 176.600 -0.119 0.000 0.983 111 E CA 0.918 57.257 56.400 -0.102 0.000 0.818 111 E CB 0.087 29.694 29.700 -0.155 0.000 0.758 111 E HN 0.373 nan 8.360 nan 0.000 0.467 112 K N 0.614 120.941 120.400 -0.121 0.000 2.103 112 K HA -0.103 4.220 4.320 0.004 0.000 0.204 112 K C 2.132 178.672 176.600 -0.101 0.000 1.052 112 K CA 0.554 56.770 56.287 -0.118 0.000 0.945 112 K CB -0.050 32.380 32.500 -0.117 0.000 0.722 112 K HN -0.002 nan 8.250 nan 0.000 0.443 113 L N 1.574 122.735 121.223 -0.103 0.000 2.056 113 L HA -0.160 4.182 4.340 0.004 0.000 0.207 113 L C 2.371 179.200 176.870 -0.068 0.000 1.078 113 L CA 1.691 56.471 54.840 -0.099 0.000 0.749 113 L CB -0.459 41.529 42.059 -0.118 0.000 0.901 113 L HN 0.165 nan 8.230 nan 0.000 0.433 114 Q N -0.756 119.012 119.800 -0.054 0.000 2.084 114 Q HA -0.198 4.144 4.340 0.004 0.000 0.202 114 Q C 2.135 178.106 176.000 -0.048 0.000 0.978 114 Q CA 1.893 57.670 55.803 -0.043 0.000 0.844 114 Q CB -0.212 28.504 28.738 -0.037 0.000 0.898 114 Q HN 0.639 nan 8.270 nan 0.000 0.426 115 A N -0.227 122.557 122.820 -0.060 0.000 1.933 115 A HA -0.152 4.171 4.320 0.004 0.000 0.218 115 A C 2.221 179.775 177.584 -0.049 0.000 1.175 115 A CA 1.714 53.718 52.037 -0.055 0.000 0.628 115 A CB -0.542 18.415 19.000 -0.072 0.000 0.814 115 A HN 0.419 nan 8.150 nan 0.000 0.444 116 S N -0.089 115.578 115.700 -0.056 0.000 2.355 116 S HA -0.048 4.425 4.470 0.004 0.000 0.222 116 S C 1.806 176.375 174.600 -0.051 0.000 1.031 116 S CA 1.397 59.566 58.200 -0.052 0.000 0.993 116 S CB -0.412 62.755 63.200 -0.055 0.000 0.859 116 S HN 0.509 nan 8.310 nan 0.000 0.453 117 L N 1.218 122.410 121.223 -0.053 0.000 2.156 117 L HA -0.018 4.324 4.340 0.004 0.000 0.208 117 L C 2.510 179.356 176.870 -0.040 0.000 1.095 117 L CA 1.022 55.831 54.840 -0.052 0.000 0.770 117 L CB -0.376 41.648 42.059 -0.057 0.000 0.914 117 L HN 0.246 nan 8.230 nan 0.000 0.439 118 K N 0.280 120.659 120.400 -0.034 0.000 2.147 118 K HA -0.130 4.193 4.320 0.004 0.000 0.205 118 K C 1.202 177.789 176.600 -0.023 0.000 1.049 118 K CA 1.118 57.390 56.287 -0.025 0.000 0.936 118 K CB 0.118 32.605 32.500 -0.022 0.000 0.722 118 K HN 0.337 nan 8.250 nan 0.000 0.446 119 N N 1.098 119.782 118.700 -0.028 0.000 2.251 119 N HA 0.031 4.774 4.740 0.004 0.000 0.217 119 N C -0.871 174.620 175.510 -0.032 0.000 1.124 119 N CA 0.162 53.197 53.050 -0.026 0.000 0.843 119 N CB 0.361 38.833 38.487 -0.025 0.000 1.024 119 N HN 0.229 nan 8.380 nan 0.000 0.501 120 N N 0.216 118.894 118.700 -0.037 0.000 2.725 120 N HA -0.168 4.575 4.740 0.004 0.000 0.249 120 N C -0.895 174.576 175.510 -0.064 0.000 1.103 120 N CA 0.337 53.361 53.050 -0.044 0.000 0.707 120 N CB -1.291 37.175 38.487 -0.034 0.000 1.043 120 N HN 0.288 nan 8.380 nan 0.000 0.553 121 L N 0.097 121.280 121.223 -0.066 0.000 2.379 121 L HA 0.372 4.714 4.340 0.004 0.000 0.269 121 L C 0.740 177.547 176.870 -0.106 0.000 1.084 121 L CA -0.504 54.285 54.840 -0.086 0.000 0.802 121 L CB 0.885 42.912 42.059 -0.054 0.000 1.175 121 L HN 0.021 nan 8.230 nan 0.000 0.448 122 K N 1.617 121.909 120.400 -0.179 0.000 2.156 122 K HA 0.662 4.985 4.320 0.004 0.000 0.271 122 K C -0.648 175.973 176.600 0.035 0.000 0.995 122 K CA -0.497 55.695 56.287 -0.158 0.000 0.890 122 K CB 1.782 34.008 32.500 -0.456 0.000 1.073 122 K HN 0.672 nan 8.250 nan 0.000 0.454 123 A N 2.550 125.404 122.820 0.056 0.000 2.303 123 A HA 0.404 4.726 4.320 0.004 0.000 0.320 123 A C -0.549 177.061 177.584 0.044 0.000 1.192 123 A CA -0.740 51.326 52.037 0.049 0.000 0.821 123 A CB 0.928 19.895 19.000 -0.055 0.000 1.188 123 A HN 0.462 nan 8.150 nan 0.000 0.492 124 V N 4.159 124.106 119.914 0.054 0.000 2.320 124 V HA 0.247 4.370 4.120 0.004 0.000 0.265 124 V C -0.182 175.838 176.094 -0.124 0.000 1.048 124 V CA -0.270 61.999 62.300 -0.053 0.000 0.865 124 V CB 0.755 32.552 31.823 -0.043 0.000 1.043 124 V HN 0.591 nan 8.190 nan 0.000 0.474 125 V N 4.500 124.328 119.914 -0.143 0.000 2.370 125 V HA 0.373 4.496 4.120 0.004 0.000 0.279 125 V C 0.179 176.224 176.094 -0.081 0.000 1.029 125 V CA -0.445 61.731 62.300 -0.206 0.000 0.870 125 V CB 1.266 32.786 31.823 -0.505 0.000 0.984 125 V HN 0.894 nan 8.190 nan 0.000 0.451 126 C N 5.962 125.211 119.300 -0.085 0.000 2.391 126 C HA 0.966 5.428 4.460 0.004 0.000 0.339 126 C C -0.197 174.832 174.990 0.064 0.000 1.205 126 C CA -0.759 58.170 59.018 -0.148 0.000 1.937 126 C CB 0.238 27.853 27.740 -0.208 0.000 2.341 126 C HN 0.905 nan 8.230 nan 0.000 0.516 127 F N -0.666 119.271 119.950 -0.023 0.000 2.773 127 F HA 0.901 5.436 4.527 0.014 0.000 0.314 127 F C -0.228 175.573 175.800 0.001 0.000 1.160 127 F CA -0.342 57.680 58.000 0.036 0.000 0.920 127 F CB 1.127 40.216 39.000 0.148 0.000 1.323 127 F HN 1.055 nan 8.300 nan 0.000 0.457 128 G N 0.578 109.527 108.800 0.248 0.000 2.368 128 G HA2 0.434 4.397 3.960 0.004 0.000 0.303 128 G HA3 0.434 4.397 3.960 0.004 0.000 0.303 128 G C -2.247 172.712 174.900 0.099 0.000 1.590 128 G CA -0.734 44.439 45.100 0.121 0.000 0.938 128 G HN 1.023 nan 8.290 nan 0.000 0.675 129 E N 0.426 120.715 120.200 0.147 0.000 2.319 129 E HA 0.643 4.995 4.350 0.004 0.000 0.268 129 E C 0.663 177.319 176.600 0.094 0.000 1.050 129 E CA 0.007 56.495 56.400 0.146 0.000 0.878 129 E CB 1.510 31.342 29.700 0.220 0.000 1.066 129 E HN 0.917 nan 8.360 nan 0.000 0.406 130 S N 2.071 117.846 115.700 0.126 0.000 2.661 130 S HA 0.093 4.565 4.470 0.004 0.000 0.265 130 S C 1.222 176.011 174.600 0.315 0.000 1.225 130 S CA -0.509 57.783 58.200 0.154 0.000 0.986 130 S CB 0.636 63.903 63.200 0.112 0.000 1.008 130 S HN 0.571 nan 8.310 nan 0.000 0.565 131 L N 0.678 122.104 121.223 0.337 0.000 2.046 131 L HA -0.004 4.338 4.340 0.004 0.000 0.208 131 L C 2.595 179.519 176.870 0.090 0.000 1.077 131 L CA 2.098 57.065 54.840 0.212 0.000 0.747 131 L CB -1.014 41.113 42.059 0.113 0.000 0.896 131 L HN 0.978 nan 8.230 nan 0.000 0.432 132 E N -1.150 119.103 120.200 0.087 0.000 2.110 132 E HA -0.259 4.093 4.350 0.004 0.000 0.193 132 E C 2.111 178.748 176.600 0.062 0.000 0.988 132 E CA 1.239 57.672 56.400 0.055 0.000 0.804 132 E CB -0.013 29.717 29.700 0.049 0.000 0.745 132 E HN 0.670 nan 8.360 nan 0.000 0.458 133 Q N -0.278 119.577 119.800 0.091 0.000 2.172 133 Q HA -0.139 4.204 4.340 0.004 0.000 0.200 133 Q C 2.188 178.250 176.000 0.102 0.000 0.964 133 Q CA 1.090 56.949 55.803 0.093 0.000 0.855 133 Q CB -0.039 28.764 28.738 0.109 0.000 0.918 133 Q HN 0.077 nan 8.270 nan 0.000 0.444 134 R N 1.086 121.666 120.500 0.134 0.000 2.090 134 R HA -0.104 4.238 4.340 0.004 0.000 0.228 134 R C 1.551 177.873 176.300 0.036 0.000 1.110 134 R CA 1.209 57.383 56.100 0.122 0.000 0.973 134 R CB 0.187 30.599 30.300 0.187 0.000 0.869 134 R HN 0.207 nan 8.270 nan 0.000 0.440 135 E N -0.110 120.095 120.200 0.009 0.000 2.274 135 E HA -0.140 4.212 4.350 0.004 0.000 0.194 135 E C 1.382 177.983 176.600 0.003 0.000 0.996 135 E CA 0.719 57.109 56.400 -0.015 0.000 0.840 135 E CB 0.230 29.913 29.700 -0.027 0.000 0.772 135 E HN 0.474 nan 8.360 nan 0.000 0.491 136 Q N 0.295 120.107 119.800 0.020 0.000 2.320 136 Q HA 0.067 4.410 4.340 0.004 0.000 0.201 136 Q C -0.400 175.615 176.000 0.025 0.000 0.910 136 Q CA -0.185 55.630 55.803 0.021 0.000 0.946 136 Q CB 0.422 29.176 28.738 0.026 0.000 1.062 136 Q HN 0.213 nan 8.270 nan 0.000 0.503 137 N N 0.927 119.645 118.700 0.030 0.000 2.754 137 N HA -0.186 4.557 4.740 0.004 0.000 0.248 137 N C -0.344 175.190 175.510 0.040 0.000 1.093 137 N CA 0.878 53.948 53.050 0.033 0.000 0.699 137 N CB -0.869 37.630 38.487 0.020 0.000 1.016 137 N HN 0.379 nan 8.380 nan 0.000 0.552 138 K N -0.307 120.124 120.400 0.053 0.000 2.399 138 K HA 0.140 4.463 4.320 0.004 0.000 0.204 138 K C 1.266 177.908 176.600 0.069 0.000 1.023 138 K CA 0.013 56.331 56.287 0.052 0.000 1.127 138 K CB 0.423 32.952 32.500 0.049 0.000 0.856 138 K HN 0.143 nan 8.250 nan 0.000 0.514 139 T N 2.164 116.771 114.554 0.089 0.000 2.607 139 T HA -0.141 4.211 4.350 0.004 0.000 0.267 139 T C 1.791 176.540 174.700 0.081 0.000 1.049 139 T CA 1.138 63.309 62.100 0.119 0.000 1.162 139 T CB -0.012 68.944 68.868 0.147 0.000 0.863 139 T HN 0.108 nan 8.240 nan 0.000 0.424 140 I N 1.329 121.926 120.570 0.046 0.000 2.286 140 I HA -0.111 4.061 4.170 0.004 0.000 0.248 140 I C 2.534 178.655 176.117 0.007 0.000 1.115 140 I CA 1.306 62.616 61.300 0.016 0.000 1.392 140 I CB -1.262 36.741 38.000 0.005 0.000 1.065 140 I HN 0.432 nan 8.210 nan 0.000 0.418 141 E N 1.094 121.304 120.200 0.015 0.000 2.077 141 E HA -0.161 4.192 4.350 0.004 0.000 0.193 141 E C 2.337 178.942 176.600 0.008 0.000 0.989 141 E CA 1.364 57.768 56.400 0.006 0.000 0.800 141 E CB 0.255 29.962 29.700 0.012 0.000 0.746 141 E HN 0.262 nan 8.360 nan 0.000 0.452 142 V N 1.526 121.462 119.914 0.035 0.000 2.323 142 V HA -0.234 3.889 4.120 0.004 0.000 0.244 142 V C 2.432 178.552 176.094 0.043 0.000 1.041 142 V CA 1.047 63.377 62.300 0.050 0.000 1.025 142 V CB -0.359 31.517 31.823 0.087 0.000 0.656 142 V HN 0.350 nan 8.190 nan 0.000 0.451 143 I N 0.602 121.209 120.570 0.062 0.000 2.163 143 I HA -0.242 3.930 4.170 0.004 0.000 0.243 143 I C 2.579 178.620 176.117 -0.126 0.000 1.085 143 I CA 2.135 63.458 61.300 0.038 0.000 1.347 143 I CB -1.756 36.290 38.000 0.076 0.000 1.044 143 I HN 0.341 nan 8.210 nan 0.000 0.408 144 T N 0.635 115.129 114.554 -0.100 0.000 2.684 144 T HA -0.240 4.112 4.350 0.004 0.000 0.267 144 T C 2.003 176.604 174.700 -0.165 0.000 1.036 144 T CA 1.587 63.603 62.100 -0.140 0.000 1.148 144 T CB -0.185 68.630 68.868 -0.088 0.000 0.863 144 T HN 0.295 nan 8.240 nan 0.000 0.436 145 K N 0.634 120.969 120.400 -0.108 0.000 2.097 145 K HA -0.104 4.218 4.320 0.004 0.000 0.206 145 K C 2.482 179.007 176.600 -0.125 0.000 1.049 145 K CA 1.204 57.435 56.287 -0.094 0.000 0.933 145 K CB -0.046 32.430 32.500 -0.040 0.000 0.717 145 K HN 0.412 nan 8.250 nan 0.000 0.442 146 Q N -0.160 119.563 119.800 -0.130 0.000 2.083 146 Q HA -0.104 4.239 4.340 0.004 0.000 0.198 146 Q C 2.091 177.879 176.000 -0.354 0.000 0.969 146 Q CA 1.314 57.049 55.803 -0.114 0.000 0.838 146 Q CB 0.184 28.928 28.738 0.009 0.000 0.900 146 Q HN 0.138 nan 8.270 nan 0.000 0.436 147 V N 1.130 120.653 119.914 -0.650 0.000 2.323 147 V HA -0.219 3.904 4.120 0.004 0.000 0.244 147 V C 1.928 177.443 176.094 -0.965 0.000 1.041 147 V CA 1.613 63.265 62.300 -1.079 0.000 1.025 147 V CB -0.375 30.949 31.823 -0.831 0.000 0.656 147 V HN 0.248 nan 8.190 nan 0.000 0.451 148 K N 0.281 120.372 120.400 -0.515 0.000 2.360 148 K HA -0.084 4.239 4.320 0.004 0.000 0.201 148 K C 2.102 178.532 176.600 -0.283 0.000 1.046 148 K CA 1.119 57.201 56.287 -0.341 0.000 0.945 148 K CB -0.297 32.080 32.500 -0.205 0.000 0.750 148 K HN 0.498 nan 8.250 nan 0.000 0.464 149 A N 0.581 123.231 122.820 -0.283 0.000 2.067 149 A HA -0.113 4.209 4.320 0.004 0.000 0.219 149 A C 1.576 179.158 177.584 -0.003 0.000 1.158 149 A CA 1.176 53.156 52.037 -0.095 0.000 0.661 149 A CB -0.329 18.680 19.000 0.016 0.000 0.801 149 A HN 0.499 nan 8.150 nan 0.000 0.452 150 F N -5.209 114.697 119.950 -0.072 0.000 2.883 150 F HA 0.317 4.832 4.527 -0.020 0.000 0.351 150 F C 1.211 176.974 175.800 -0.061 0.000 0.970 150 F CA 0.160 58.122 58.000 -0.062 0.000 1.130 150 F CB -0.082 38.883 39.000 -0.057 0.000 1.015 150 F HN -0.125 nan 8.300 nan 0.000 0.585 151 V N 3.135 122.810 119.914 -0.398 0.000 2.568 151 V HA -0.240 3.883 4.120 0.004 0.000 0.253 151 V C 2.069 178.156 176.094 -0.012 0.000 1.072 151 V CA 2.835 65.023 62.300 -0.186 0.000 1.084 151 V CB -0.622 31.013 31.823 -0.313 0.000 0.676 151 V HN 0.624 nan 8.190 nan 0.000 0.469 152 D N -0.822 119.563 120.400 -0.025 0.000 2.348 152 D HA -0.143 4.500 4.640 0.004 0.000 0.216 152 D C 1.833 178.146 176.300 0.022 0.000 0.970 152 D CA 0.771 54.779 54.000 0.013 0.000 0.889 152 D CB -0.203 40.593 40.800 -0.006 0.000 0.912 152 D HN 0.515 nan 8.370 nan 0.000 0.524 153 L N 0.328 121.564 121.223 0.022 0.000 2.313 153 L HA 0.127 4.470 4.340 0.004 0.000 0.214 153 L C 1.199 178.041 176.870 -0.047 0.000 1.119 153 L CA 0.097 54.940 54.840 0.005 0.000 0.809 153 L CB -0.231 41.843 42.059 0.025 0.000 0.933 153 L HN -0.120 nan 8.230 nan 0.000 0.449 154 I N 2.084 122.592 120.570 -0.103 0.000 2.581 154 I HA -0.101 4.072 4.170 0.004 0.000 0.285 154 I C 0.743 176.665 176.117 -0.323 0.000 1.129 154 I CA 0.048 61.146 61.300 -0.337 0.000 1.397 154 I CB 0.399 37.982 38.000 -0.696 0.000 1.399 154 I HN 0.211 nan 8.210 nan 0.000 0.537 155 D N 3.771 124.035 120.400 -0.226 0.000 2.423 155 D HA -0.006 4.637 4.640 0.004 0.000 0.212 155 D C 0.415 176.695 176.300 -0.033 0.000 1.060 155 D CA 0.217 54.177 54.000 -0.066 0.000 0.872 155 D CB 0.171 40.956 40.800 -0.025 0.000 1.012 155 D HN 0.363 nan 8.370 nan 0.000 0.503 156 N N -0.009 118.597 118.700 -0.157 0.000 2.410 156 N HA 0.140 4.883 4.740 0.004 0.000 0.287 156 N C -1.241 174.185 175.510 -0.139 0.000 1.044 156 N CA -0.471 52.558 53.050 -0.036 0.000 0.881 156 N CB 1.014 39.495 38.487 -0.010 0.000 1.405 156 N HN -0.154 nan 8.380 nan 0.000 0.490 157 F N 0.990 120.962 119.950 0.037 0.000 2.692 157 F HA 0.260 4.787 4.527 0.000 0.000 0.303 157 F C 1.154 176.985 175.800 0.053 0.000 1.114 157 F CA -0.199 57.827 58.000 0.044 0.000 1.361 157 F CB 0.535 39.558 39.000 0.038 0.000 1.063 157 F HN 0.383 nan 8.300 nan 0.000 0.550 158 D N -1.056 119.439 120.400 0.159 0.000 2.392 158 D HA 0.016 4.659 4.640 0.004 0.000 0.206 158 D C 1.476 177.844 176.300 0.113 0.000 1.046 158 D CA 0.514 54.597 54.000 0.140 0.000 0.865 158 D CB 0.004 40.881 40.800 0.129 0.000 0.969 158 D HN 0.137 nan 8.370 nan 0.000 0.509 159 N N -0.038 118.689 118.700 0.045 0.000 2.325 159 N HA 0.035 4.778 4.740 0.004 0.000 0.182 159 N C -0.088 175.416 175.510 -0.010 0.000 1.088 159 N CA 0.212 53.269 53.050 0.011 0.000 0.879 159 N CB 1.532 39.997 38.487 -0.036 0.000 0.983 159 N HN -0.017 nan 8.380 nan 0.000 0.471 160 V N 1.910 121.797 119.914 -0.044 0.000 2.448 160 V HA 0.443 4.565 4.120 0.004 0.000 0.295 160 V C -0.459 175.620 176.094 -0.025 0.000 1.025 160 V CA -0.752 61.516 62.300 -0.053 0.000 0.859 160 V CB 1.781 33.537 31.823 -0.112 0.000 0.988 160 V HN -0.114 nan 8.190 nan 0.000 0.431 161 I N 5.715 126.245 120.570 -0.066 0.000 2.436 161 I HA 0.461 4.634 4.170 0.004 0.000 0.289 161 I C -0.232 175.832 176.117 -0.089 0.000 1.010 161 I CA -0.096 61.110 61.300 -0.156 0.000 1.098 161 I CB 1.678 39.364 38.000 -0.524 0.000 1.266 161 I HN 0.368 nan 8.210 nan 0.000 0.434 162 L N 6.083 127.309 121.223 0.005 0.000 2.357 162 L HA 0.707 5.050 4.340 0.004 0.000 0.273 162 L C -0.603 176.224 176.870 -0.071 0.000 1.080 162 L CA -0.999 53.910 54.840 0.114 0.000 0.803 162 L CB 1.401 43.666 42.059 0.344 0.000 1.174 162 L HN 0.233 nan 8.230 nan 0.000 0.443 163 V N 1.935 121.704 119.914 -0.243 0.000 2.482 163 V HA 0.179 4.301 4.120 0.004 0.000 0.295 163 V C -0.969 174.671 176.094 -0.758 0.000 1.026 163 V CA -0.638 61.438 62.300 -0.374 0.000 0.856 163 V CB 1.636 33.288 31.823 -0.284 0.000 1.001 163 V HN 0.468 nan 8.190 nan 0.000 0.424 164 Y N 4.211 124.101 120.300 -0.684 0.000 2.486 164 Y HA 0.388 4.939 4.550 0.002 0.000 0.348 164 Y C 0.448 176.059 175.900 -0.480 0.000 1.000 164 Y CA -0.537 57.178 58.100 -0.641 0.000 1.253 164 Y CB 0.642 38.907 38.460 -0.324 0.000 1.140 164 Y HN 0.682 nan 8.280 nan 0.000 0.526 165 E N 9.276 128.939 120.200 -0.896 0.000 2.173 165 E HA 0.223 4.575 4.350 0.004 0.000 0.249 165 E C -2.569 173.395 176.600 -1.059 0.000 0.923 165 E CA -2.305 53.541 56.400 -0.923 0.000 0.754 165 E CB 0.646 29.948 29.700 -0.663 0.000 1.177 165 E HN 0.473 nan 8.360 nan 0.000 0.430 166 P HA -0.013 nan 4.420 nan 0.000 0.270 166 P C 0.852 177.375 177.300 -1.297 0.000 1.242 166 P CA 0.164 62.457 63.100 -1.345 0.000 0.768 166 P CB 0.771 31.457 31.700 -1.689 0.000 0.820 167 L N 3.177 123.825 121.223 -0.958 0.000 2.079 167 L HA -0.134 4.208 4.340 0.004 0.000 0.210 167 L C 2.371 178.826 176.870 -0.692 0.000 1.081 167 L CA 1.539 55.854 54.840 -0.875 0.000 0.752 167 L CB -0.937 40.789 42.059 -0.555 0.000 0.896 167 L HN 0.515 nan 8.230 nan 0.000 0.433 168 W N -0.119 121.021 121.300 -0.266 0.000 2.611 168 W HA 0.086 4.749 4.660 0.005 0.000 0.251 168 W C 1.768 178.200 176.519 -0.145 0.000 1.265 168 W CA 0.548 57.794 57.345 -0.164 0.000 1.295 168 W CB -0.700 28.710 29.460 -0.083 0.000 1.129 168 W HN 0.128 nan 8.180 nan 0.000 0.630 169 A N 0.828 123.411 122.820 -0.394 0.000 2.267 169 A HA 0.254 4.577 4.320 0.004 0.000 0.213 169 A C 0.780 178.220 177.584 -0.241 0.000 1.192 169 A CA -0.179 51.717 52.037 -0.236 0.000 0.851 169 A CB -0.475 18.254 19.000 -0.450 0.000 0.881 169 A HN 0.169 nan 8.150 nan 0.000 0.494 170 I N 0.742 121.103 120.570 -0.349 0.000 2.363 170 I HA 0.356 4.529 4.170 0.004 0.000 0.292 170 I C 1.421 177.493 176.117 -0.076 0.000 1.075 170 I CA 0.709 61.850 61.300 -0.266 0.000 1.333 170 I CB 0.469 38.206 38.000 -0.438 0.000 1.415 170 I HN 0.375 nan 8.210 nan 0.000 0.502 171 G N 4.055 112.846 108.800 -0.014 0.000 2.168 171 G HA2 -0.329 3.633 3.960 0.004 0.000 0.257 171 G HA3 -0.329 3.633 3.960 0.004 0.000 0.257 171 G C 0.715 175.641 174.900 0.044 0.000 0.997 171 G CA 0.789 45.914 45.100 0.042 0.000 0.708 171 G HN 0.713 nan 8.290 nan 0.000 0.520 172 T N -3.823 110.750 114.554 0.032 0.000 2.971 172 T HA 0.460 4.812 4.350 0.004 0.000 0.252 172 T C 2.301 177.036 174.700 0.058 0.000 1.022 172 T CA 1.451 63.582 62.100 0.052 0.000 0.980 172 T CB 0.615 69.522 68.868 0.066 0.000 1.044 172 T HN 2.059 nan 8.240 nan 0.000 0.501 173 G N 2.022 110.854 108.800 0.054 0.000 2.148 173 G HA2 -0.244 3.719 3.960 0.004 0.000 0.254 173 G HA3 -0.244 3.719 3.960 0.004 0.000 0.254 173 G C 0.329 175.280 174.900 0.085 0.000 0.981 173 G CA 0.139 45.275 45.100 0.059 0.000 0.670 173 G HN 0.496 nan 8.290 nan 0.000 0.528 174 K N 2.007 122.478 120.400 0.119 0.000 3.001 174 K HA 0.202 4.524 4.320 0.004 0.000 0.257 174 K C 0.595 177.356 176.600 0.268 0.000 1.290 174 K CA 0.038 56.441 56.287 0.194 0.000 1.252 174 K CB -0.174 32.486 32.500 0.266 0.000 1.656 174 K HN 0.366 nan 8.250 nan 0.000 0.351 175 T N 1.449 116.121 114.554 0.196 0.000 2.871 175 T HA 0.035 4.387 4.350 0.004 0.000 0.296 175 T C 0.546 175.411 174.700 0.275 0.000 0.998 175 T CA -0.160 62.078 62.100 0.230 0.000 1.162 175 T CB 0.636 69.590 68.868 0.144 0.000 0.947 175 T HN 0.355 nan 8.240 nan 0.000 0.536 176 A N 4.424 127.462 122.820 0.363 0.000 2.520 176 A HA 0.410 4.732 4.320 0.004 0.000 0.245 176 A C 1.178 178.803 177.584 0.068 0.000 1.072 176 A CA -0.613 51.634 52.037 0.351 0.000 0.761 176 A CB -0.262 18.983 19.000 0.407 0.000 1.004 176 A HN 0.953 nan 8.150 nan 0.000 0.499 177 T N 1.874 116.481 114.554 0.087 0.000 2.946 177 T HA 0.199 4.551 4.350 0.004 0.000 0.311 177 T C -1.643 173.024 174.700 -0.056 0.000 1.063 177 T CA -0.657 61.447 62.100 0.007 0.000 1.139 177 T CB 0.312 69.194 68.868 0.022 0.000 0.994 177 T HN 0.420 nan 8.240 nan 0.000 0.547 178 P HA -0.226 nan 4.420 nan 0.000 0.218 178 P C 1.741 178.990 177.300 -0.085 0.000 1.154 178 P CA 1.437 64.465 63.100 -0.121 0.000 0.872 178 P CB 0.055 31.708 31.700 -0.079 0.000 0.790 179 E N 0.037 120.214 120.200 -0.038 0.000 2.072 179 E HA -0.208 4.145 4.350 0.004 0.000 0.191 179 E C 2.001 178.608 176.600 0.011 0.000 0.985 179 E CA 1.207 57.598 56.400 -0.015 0.000 0.801 179 E CB -1.127 28.570 29.700 -0.004 0.000 0.750 179 E HN 0.394 nan 8.360 nan 0.000 0.452 180 Q N 0.691 120.515 119.800 0.039 0.000 2.084 180 Q HA -0.047 4.295 4.340 0.004 0.000 0.202 180 Q C 2.277 178.359 176.000 0.138 0.000 0.978 180 Q CA 1.723 57.589 55.803 0.105 0.000 0.844 180 Q CB -0.210 28.631 28.738 0.172 0.000 0.898 180 Q HN 0.415 nan 8.270 nan 0.000 0.426 181 A N 0.634 123.509 122.820 0.093 0.000 1.898 181 A HA -0.256 4.067 4.320 0.004 0.000 0.216 181 A C 2.015 179.626 177.584 0.045 0.000 1.181 181 A CA 1.613 53.728 52.037 0.130 0.000 0.620 181 A CB -0.558 18.341 19.000 -0.167 0.000 0.819 181 A HN 0.294 nan 8.150 nan 0.000 0.442 182 Q N 0.323 120.088 119.800 -0.058 0.000 2.077 182 Q HA -0.146 4.197 4.340 0.004 0.000 0.206 182 Q C 1.795 177.812 176.000 0.028 0.000 0.989 182 Q CA 2.077 57.853 55.803 -0.046 0.000 0.853 182 Q CB -0.676 28.033 28.738 -0.048 0.000 0.907 182 Q HN 0.629 nan 8.270 nan 0.000 0.418 183 L N -0.670 120.568 121.223 0.024 0.000 2.079 183 L HA -0.184 4.158 4.340 0.004 0.000 0.210 183 L C 2.301 179.172 176.870 0.002 0.000 1.081 183 L CA 1.092 55.944 54.840 0.019 0.000 0.752 183 L CB -0.467 41.605 42.059 0.022 0.000 0.896 183 L HN 0.158 nan 8.230 nan 0.000 0.433 184 V N -1.384 118.510 119.914 -0.033 0.000 2.323 184 V HA -0.262 3.861 4.120 0.004 0.000 0.244 184 V C 2.380 178.414 176.094 -0.101 0.000 1.041 184 V CA 1.481 63.672 62.300 -0.182 0.000 1.025 184 V CB -0.843 30.592 31.823 -0.647 0.000 0.656 184 V HN 0.444 nan 8.190 nan 0.000 0.451 185 H N 0.398 119.390 119.070 -0.130 0.000 2.353 185 H HA -0.241 4.319 4.556 0.008 0.000 0.298 185 H C 2.462 177.789 175.328 -0.002 0.000 1.103 185 H CA 2.170 58.206 56.048 -0.020 0.000 1.293 185 H CB 0.111 29.889 29.762 0.026 0.000 1.372 185 H HN 0.368 nan 8.280 nan 0.000 0.501 186 K N 0.683 121.152 120.400 0.114 0.000 2.057 186 K HA -0.143 4.180 4.320 0.004 0.000 0.207 186 K C 1.957 178.571 176.600 0.023 0.000 1.049 186 K CA 1.268 57.589 56.287 0.057 0.000 0.931 186 K CB 0.265 32.788 32.500 0.038 0.000 0.714 186 K HN 0.199 nan 8.250 nan 0.000 0.440 187 E N 0.690 120.891 120.200 0.003 0.000 2.107 187 E HA -0.127 4.225 4.350 0.004 0.000 0.191 187 E C 2.071 178.657 176.600 -0.024 0.000 0.982 187 E CA 0.882 57.271 56.400 -0.018 0.000 0.809 187 E CB -0.130 29.552 29.700 -0.031 0.000 0.756 187 E HN 0.416 nan 8.360 nan 0.000 0.459 188 I N 0.812 121.371 120.570 -0.019 0.000 2.208 188 I HA -0.275 3.897 4.170 0.004 0.000 0.245 188 I C 2.750 178.869 176.117 0.003 0.000 1.097 188 I CA 1.158 62.454 61.300 -0.006 0.000 1.363 188 I CB -0.248 37.786 38.000 0.058 0.000 1.051 188 I HN 0.002 nan 8.210 nan 0.000 0.413 189 R N 1.288 121.801 120.500 0.022 0.000 2.096 189 R HA -0.207 4.136 4.340 0.004 0.000 0.235 189 R C 2.311 178.608 176.300 -0.005 0.000 1.127 189 R CA 1.545 57.659 56.100 0.023 0.000 0.968 189 R CB -0.100 30.223 30.300 0.039 0.000 0.861 189 R HN 0.224 nan 8.270 nan 0.000 0.440 190 K N 0.230 120.622 120.400 -0.012 0.000 2.155 190 K HA -0.057 4.266 4.320 0.004 0.000 0.203 190 K C 1.929 178.506 176.600 -0.039 0.000 1.052 190 K CA 1.120 57.392 56.287 -0.024 0.000 0.948 190 K CB 0.021 32.509 32.500 -0.021 0.000 0.728 190 K HN 0.188 nan 8.250 nan 0.000 0.448 191 I N 0.634 121.175 120.570 -0.049 0.000 2.226 191 I HA -0.262 3.910 4.170 0.004 0.000 0.245 191 I C 2.007 178.082 176.117 -0.069 0.000 1.100 191 I CA 0.904 62.159 61.300 -0.075 0.000 1.374 191 I CB -0.095 37.836 38.000 -0.116 0.000 1.057 191 I HN -0.055 nan 8.210 nan 0.000 0.413 192 V N 0.768 120.656 119.914 -0.044 0.000 2.626 192 V HA -0.234 3.889 4.120 0.004 0.000 0.252 192 V C 2.463 178.529 176.094 -0.047 0.000 1.067 192 V CA 1.506 63.798 62.300 -0.013 0.000 1.081 192 V CB -0.723 31.128 31.823 0.046 0.000 0.686 192 V HN 0.404 nan 8.190 nan 0.000 0.468 193 K N 0.284 120.652 120.400 -0.053 0.000 2.031 193 K HA -0.185 4.137 4.320 0.004 0.000 0.205 193 K C 1.698 178.264 176.600 -0.058 0.000 1.049 193 K CA 1.769 58.017 56.287 -0.065 0.000 0.939 193 K CB -0.169 32.301 32.500 -0.050 0.000 0.717 193 K HN 0.402 nan 8.250 nan 0.000 0.438 194 D N -0.196 120.175 120.400 -0.048 0.000 2.312 194 D HA -0.084 4.559 4.640 0.004 0.000 0.211 194 D C 1.653 177.929 176.300 -0.041 0.000 0.964 194 D CA 1.416 55.391 54.000 -0.043 0.000 0.877 194 D CB 0.226 41.001 40.800 -0.042 0.000 0.924 194 D HN 0.477 nan 8.370 nan 0.000 0.515 195 T N -3.539 110.990 114.554 -0.041 0.000 3.000 195 T HA 0.068 4.421 4.350 0.004 0.000 0.248 195 T C 1.886 176.583 174.700 -0.004 0.000 1.034 195 T CA 0.055 62.137 62.100 -0.029 0.000 1.060 195 T CB -0.123 68.718 68.868 -0.044 0.000 0.983 195 T HN 0.114 nan 8.240 nan 0.000 0.482 196 C N 0.682 119.973 119.300 -0.015 0.000 3.637 196 C HA 0.757 5.220 4.460 0.004 0.000 0.439 196 C C 1.330 176.252 174.990 -0.113 0.000 1.443 196 C CA -0.177 58.834 59.018 -0.011 0.000 2.037 196 C CB -0.053 27.726 27.740 0.064 0.000 2.957 196 C HN 1.022 nan 8.230 nan 0.000 0.669 197 G N 0.842 109.569 108.800 -0.121 0.000 2.459 197 G HA2 -0.024 3.938 3.960 0.004 0.000 0.685 197 G HA3 -0.024 3.938 3.960 0.004 0.000 0.685 197 G C -0.044 174.765 174.900 -0.152 0.000 1.303 197 G CA 0.160 45.184 45.100 -0.127 0.000 0.907 197 G HN 0.189 nan 8.290 nan 0.000 0.632 198 E N 0.309 120.442 120.200 -0.110 0.000 2.046 198 E HA -0.050 4.302 4.350 0.004 0.000 0.190 198 E C 2.895 179.427 176.600 -0.114 0.000 0.982 198 E CA 2.188 58.531 56.400 -0.095 0.000 0.800 198 E CB -0.208 29.455 29.700 -0.062 0.000 0.756 198 E HN 0.868 nan 8.360 nan 0.000 0.449 199 K N 0.413 120.741 120.400 -0.119 0.000 2.147 199 K HA -0.203 4.120 4.320 0.004 0.000 0.205 199 K C 1.878 178.368 176.600 -0.183 0.000 1.049 199 K CA 1.810 58.028 56.287 -0.115 0.000 0.936 199 K CB -0.709 31.737 32.500 -0.089 0.000 0.722 199 K HN 0.157 nan 8.250 nan 0.000 0.446 200 Q N -0.577 119.023 119.800 -0.334 0.000 2.137 200 Q HA 0.246 4.588 4.340 0.004 0.000 0.198 200 Q C 2.490 178.192 176.000 -0.497 0.000 0.960 200 Q CA 1.391 56.783 55.803 -0.684 0.000 0.847 200 Q CB -0.099 27.829 28.738 -1.350 0.000 0.915 200 Q HN 0.612 nan 8.270 nan 0.000 0.448 201 A N 1.037 123.683 122.820 -0.291 0.000 1.930 201 A HA -0.156 4.166 4.320 0.004 0.000 0.217 201 A C 1.619 179.175 177.584 -0.046 0.000 1.175 201 A CA 1.444 53.409 52.037 -0.120 0.000 0.627 201 A CB -0.345 18.603 19.000 -0.086 0.000 0.815 201 A HN 0.284 nan 8.150 nan 0.000 0.443 202 N N -0.774 117.892 118.700 -0.057 0.000 2.467 202 N HA -0.068 4.675 4.740 0.004 0.000 0.184 202 N C 1.616 177.130 175.510 0.008 0.000 1.106 202 N CA 0.875 53.916 53.050 -0.014 0.000 0.892 202 N CB -0.021 38.453 38.487 -0.022 0.000 0.969 202 N HN 0.763 nan 8.380 nan 0.000 0.454 203 Q N 0.220 120.019 119.800 -0.001 0.000 2.349 203 Q HA 0.182 4.524 4.340 0.004 0.000 0.209 203 Q C 0.583 176.655 176.000 0.121 0.000 0.920 203 Q CA -0.081 55.753 55.803 0.051 0.000 0.901 203 Q CB 0.633 29.395 28.738 0.041 0.000 1.021 203 Q HN 0.238 nan 8.270 nan 0.000 0.519 204 I N 2.093 122.754 120.570 0.151 0.000 2.588 204 I HA 0.066 4.238 4.170 0.004 0.000 0.283 204 I C -0.514 175.692 176.117 0.148 0.000 1.119 204 I CA -0.252 61.178 61.300 0.216 0.000 1.419 204 I CB 0.553 38.754 38.000 0.334 0.000 1.394 204 I HN 0.045 nan 8.210 nan 0.000 0.562 205 R N 7.257 127.829 120.500 0.119 0.000 2.265 205 R HA 0.511 4.854 4.340 0.004 0.000 0.314 205 R C -1.019 175.314 176.300 0.055 0.000 1.053 205 R CA 0.048 56.200 56.100 0.087 0.000 0.931 205 R CB 0.610 30.940 30.300 0.050 0.000 1.024 205 R HN 0.515 nan 8.270 nan 0.000 0.457 206 I N 5.300 125.923 120.570 0.089 0.000 2.411 206 I HA 0.290 4.463 4.170 0.004 0.000 0.284 206 I C -0.539 175.655 176.117 0.128 0.000 1.012 206 I CA -0.523 60.810 61.300 0.055 0.000 1.119 206 I CB 0.997 39.016 38.000 0.032 0.000 1.261 206 I HN 0.285 nan 8.210 nan 0.000 0.448 207 L N 5.301 126.562 121.223 0.063 0.000 2.352 207 L HA 0.483 4.826 4.340 0.004 0.000 0.269 207 L C -0.712 176.350 176.870 0.321 0.000 1.034 207 L CA -1.033 53.906 54.840 0.164 0.000 0.806 207 L CB 1.185 43.275 42.059 0.051 0.000 1.244 207 L HN 0.432 nan 8.230 nan 0.000 0.447 208 Y N 0.318 120.793 120.300 0.290 0.000 2.323 208 Y HA 0.635 5.187 4.550 0.004 0.000 0.331 208 Y C 0.124 176.110 175.900 0.143 0.000 1.092 208 Y CA -0.654 57.620 58.100 0.292 0.000 1.150 208 Y CB 1.727 40.353 38.460 0.277 0.000 1.200 208 Y HN 0.514 nan 8.280 nan 0.000 0.472 209 G N 2.413 110.729 108.800 -0.806 0.000 2.702 209 G HA2 0.526 4.488 3.960 0.004 0.000 0.295 209 G HA3 0.526 4.488 3.960 0.004 0.000 0.295 209 G C -0.698 173.550 174.900 -1.087 0.000 1.446 209 G CA -0.505 44.161 45.100 -0.723 0.000 0.983 209 G HN 1.283 nan 8.290 nan 0.000 0.520 210 G N 1.202 109.514 108.800 -0.814 0.000 3.100 210 G HA2 0.474 4.437 3.960 0.004 0.000 0.233 210 G HA3 0.474 4.437 3.960 0.004 0.000 0.233 210 G C 0.255 175.070 174.900 -0.143 0.000 3.794 210 G CA 0.412 45.185 45.100 -0.545 0.000 0.453 210 G HN 2.215 nan 8.290 nan 0.000 0.329 211 S N -2.107 113.543 115.700 -0.083 0.000 3.484 211 S HA -0.181 4.291 4.470 0.004 0.000 0.384 211 S C 0.285 174.914 174.600 0.049 0.000 0.932 211 S CA 0.388 58.592 58.200 0.007 0.000 1.293 211 S CB -2.005 61.213 63.200 0.030 0.000 0.919 211 S HN 1.716 nan 8.310 nan 0.000 0.540 212 V N 3.311 123.236 119.914 0.018 0.000 2.498 212 V HA 0.609 4.732 4.120 0.004 0.000 0.279 212 V C 0.666 176.716 176.094 -0.073 0.000 1.048 212 V CA 0.123 62.389 62.300 -0.057 0.000 0.967 212 V CB 0.980 32.682 31.823 -0.201 0.000 0.988 212 V HN 1.012 nan 8.190 nan 0.000 0.473 213 N N 1.725 120.368 118.700 -0.095 0.000 3.167 213 N HA 0.329 5.072 4.740 0.004 0.000 0.323 213 N C 0.816 176.270 175.510 -0.094 0.000 1.478 213 N CA -0.187 52.830 53.050 -0.055 0.000 0.753 213 N CB 0.615 39.096 38.487 -0.010 0.000 1.721 213 N HN 0.425 nan 8.380 nan 0.000 0.618 214 T N -3.868 110.658 114.554 -0.047 0.000 2.962 214 T HA -0.088 4.264 4.350 0.004 0.000 0.270 214 T C 1.099 175.770 174.700 -0.049 0.000 1.088 214 T CA 1.277 63.346 62.100 -0.052 0.000 1.127 214 T CB -0.265 68.593 68.868 -0.017 0.000 0.883 214 T HN 0.640 nan 8.240 nan 0.000 0.493 215 E N 2.119 122.295 120.200 -0.039 0.000 2.060 215 E HA -0.115 4.237 4.350 0.004 0.000 0.189 215 E C 1.943 178.520 176.600 -0.038 0.000 0.974 215 E CA 1.121 57.504 56.400 -0.028 0.000 0.808 215 E CB -0.011 29.681 29.700 -0.013 0.000 0.768 215 E HN 0.698 nan 8.360 nan 0.000 0.453 216 N N 0.423 119.091 118.700 -0.054 0.000 2.373 216 N HA -0.095 4.648 4.740 0.004 0.000 0.181 216 N C 2.049 177.507 175.510 -0.086 0.000 1.082 216 N CA 0.936 53.953 53.050 -0.055 0.000 0.885 216 N CB -0.866 37.599 38.487 -0.037 0.000 0.977 216 N HN 0.331 nan 8.380 nan 0.000 0.462 217 C N -0.127 119.075 119.300 -0.164 0.000 2.413 217 C HA -0.065 4.398 4.460 0.004 0.000 0.276 217 C C 2.839 177.850 174.990 0.034 0.000 1.248 217 C CA 0.904 59.756 59.018 -0.277 0.000 1.742 217 C CB -1.510 25.942 27.740 -0.480 0.000 2.017 217 C HN 0.586 nan 8.230 nan 0.000 0.481 218 S N 2.862 118.572 115.700 0.017 0.000 2.382 218 S HA -0.169 4.303 4.470 0.004 0.000 0.228 218 S C 1.865 176.491 174.600 0.043 0.000 1.027 218 S CA 1.954 60.184 58.200 0.050 0.000 0.991 218 S CB -1.126 62.086 63.200 0.021 0.000 0.823 218 S HN 0.972 nan 8.310 nan 0.000 0.469 219 S N 1.867 117.578 115.700 0.018 0.000 2.428 219 S HA 0.135 4.607 4.470 0.004 0.000 0.230 219 S C 1.828 176.424 174.600 -0.007 0.000 1.014 219 S CA 0.707 58.907 58.200 0.000 0.000 0.957 219 S CB -0.733 62.458 63.200 -0.015 0.000 0.784 219 S HN 0.501 nan 8.310 nan 0.000 0.499 220 L N 0.175 121.414 121.223 0.026 0.000 2.068 220 L HA 0.214 4.557 4.340 0.004 0.000 0.204 220 L C 2.503 179.381 176.870 0.015 0.000 1.076 220 L CA 0.794 55.647 54.840 0.022 0.000 0.753 220 L CB -0.465 41.675 42.059 0.134 0.000 0.910 220 L HN 0.265 nan 8.230 nan 0.000 0.439 221 I N -0.218 120.411 120.570 0.098 0.000 2.567 221 I HA -0.264 3.908 4.170 0.004 0.000 0.257 221 I C 2.291 178.340 176.117 -0.115 0.000 1.184 221 I CA 1.224 62.428 61.300 -0.160 0.000 1.451 221 I CB -0.074 37.833 38.000 -0.155 0.000 1.089 221 I HN 0.230 nan 8.210 nan 0.000 0.441 222 Q N 0.103 119.889 119.800 -0.023 0.000 2.378 222 Q HA 0.005 4.348 4.340 0.004 0.000 0.205 222 Q C 0.471 176.471 176.000 -0.000 0.000 0.954 222 Q CA 0.476 56.285 55.803 0.010 0.000 0.901 222 Q CB 0.019 28.767 28.738 0.017 0.000 0.981 222 Q HN 0.437 nan 8.270 nan 0.000 0.483 223 Q N 0.402 120.178 119.800 -0.039 0.000 2.364 223 Q HA -0.049 4.293 4.340 0.004 0.000 0.267 223 Q C 0.398 176.388 176.000 -0.017 0.000 0.999 223 Q CA 0.451 56.227 55.803 -0.046 0.000 0.886 223 Q CB 0.707 29.383 28.738 -0.104 0.000 1.243 223 Q HN 0.368 nan 8.270 nan 0.000 0.415 224 E N 0.956 121.160 120.200 0.007 0.000 2.268 224 E HA -0.144 4.209 4.350 0.004 0.000 0.195 224 E C 0.089 176.723 176.600 0.058 0.000 0.995 224 E CA 0.808 57.232 56.400 0.039 0.000 0.836 224 E CB 0.377 30.096 29.700 0.031 0.000 0.763 224 E HN 0.473 nan 8.360 nan 0.000 0.491 225 D N -0.191 120.234 120.400 0.041 0.000 2.431 225 D HA 0.134 4.776 4.640 0.004 0.000 0.213 225 D C -0.043 176.341 176.300 0.140 0.000 1.130 225 D CA 0.097 54.156 54.000 0.099 0.000 0.834 225 D CB 0.824 41.696 40.800 0.120 0.000 0.985 225 D HN 0.124 nan 8.370 nan 0.000 0.504 226 I N 1.802 122.352 120.570 -0.034 0.000 2.307 226 I HA 0.119 4.292 4.170 0.004 0.000 0.289 226 I C 0.292 176.328 176.117 -0.135 0.000 1.021 226 I CA -0.302 60.915 61.300 -0.139 0.000 1.224 226 I CB 1.336 39.098 38.000 -0.396 0.000 1.376 226 I HN -0.334 nan 8.210 nan 0.000 0.470 227 D N 5.477 125.852 120.400 -0.041 0.000 2.368 227 D HA 0.328 4.970 4.640 0.004 0.000 0.218 227 D C 0.784 176.909 176.300 -0.293 0.000 1.112 227 D CA 0.317 54.295 54.000 -0.035 0.000 0.834 227 D CB 1.160 42.081 40.800 0.201 0.000 0.953 227 D HN 0.820 nan 8.370 nan 0.000 0.505 228 G N 0.021 108.474 108.800 -0.578 0.000 2.320 228 G HA2 0.227 4.190 3.960 0.004 0.000 0.274 228 G HA3 0.227 4.190 3.960 0.004 0.000 0.274 228 G C -1.727 172.689 174.900 -0.806 0.000 1.324 228 G CA -1.088 43.515 45.100 -0.828 0.000 0.957 228 G HN 0.046 nan 8.290 nan 0.000 0.481 229 F N -0.956 119.071 119.950 0.128 0.000 2.613 229 F HA 0.730 5.260 4.527 0.005 0.000 0.310 229 F C -0.325 175.574 175.800 0.165 0.000 1.085 229 F CA -1.011 57.073 58.000 0.139 0.000 0.945 229 F CB 2.192 41.269 39.000 0.129 0.000 1.298 229 F HN 0.479 nan 8.300 nan 0.000 0.455 230 L N 3.208 124.595 121.223 0.274 0.000 2.265 230 L HA 0.718 5.061 4.340 0.004 0.000 0.289 230 L C -1.006 175.966 176.870 0.170 0.000 1.033 230 L CA -0.465 54.493 54.840 0.195 0.000 0.814 230 L CB 0.988 43.081 42.059 0.057 0.000 1.203 230 L HN 0.448 nan 8.230 nan 0.000 0.423 231 V N 5.979 126.018 119.914 0.207 0.000 2.435 231 V HA 0.653 4.775 4.120 0.004 0.000 0.290 231 V C 0.801 176.950 176.094 0.092 0.000 1.030 231 V CA 0.054 62.452 62.300 0.163 0.000 0.881 231 V CB 0.801 32.806 31.823 0.303 0.000 0.983 231 V HN 0.894 nan 8.190 nan 0.000 0.445 232 G N 2.429 111.276 108.800 0.078 0.000 2.722 232 G HA2 0.012 3.975 3.960 0.004 0.000 0.201 232 G HA3 0.012 3.975 3.960 0.004 0.000 0.201 232 G C 0.956 175.907 174.900 0.084 0.000 1.926 232 G CA 0.120 45.270 45.100 0.084 0.000 0.872 232 G HN 0.573 nan 8.290 nan 0.000 0.581 233 N N 1.208 119.951 118.700 0.071 0.000 2.223 233 N HA -0.085 4.658 4.740 0.004 0.000 0.185 233 N C 2.229 177.779 175.510 0.066 0.000 1.016 233 N CA 1.159 54.246 53.050 0.061 0.000 0.863 233 N CB -0.348 38.168 38.487 0.048 0.000 0.983 233 N HN 0.321 nan 8.380 nan 0.000 0.429 234 A N 0.534 123.404 122.820 0.083 0.000 2.121 234 A HA -0.071 4.251 4.320 0.004 0.000 0.218 234 A C 2.185 179.877 177.584 0.179 0.000 1.154 234 A CA 1.473 53.585 52.037 0.125 0.000 0.679 234 A CB -0.437 18.640 19.000 0.129 0.000 0.795 234 A HN 0.409 nan 8.150 nan 0.000 0.458 235 S N -0.732 115.001 115.700 0.054 0.000 2.603 235 S HA 0.164 4.636 4.470 0.004 0.000 0.220 235 S C 1.250 175.941 174.600 0.152 0.000 0.967 235 S CA 0.416 58.472 58.200 -0.240 0.000 0.920 235 S CB -0.417 62.418 63.200 -0.609 0.000 0.773 235 S HN 0.433 nan 8.310 nan 0.000 0.529 236 L N 0.149 121.423 121.223 0.085 0.000 2.592 236 L HA 0.326 4.669 4.340 0.004 0.000 0.227 236 L C 0.465 177.307 176.870 -0.046 0.000 1.127 236 L CA 0.156 54.938 54.840 -0.097 0.000 0.884 236 L CB -0.072 41.904 42.059 -0.138 0.000 1.065 236 L HN 0.138 nan 8.230 nan 0.000 0.457 237 K N -0.098 120.372 120.400 0.117 0.000 2.156 237 K HA 0.230 4.553 4.320 0.004 0.000 0.250 237 K C 0.464 177.244 176.600 0.299 0.000 0.955 237 K CA -0.534 55.837 56.287 0.140 0.000 0.855 237 K CB 1.625 34.208 32.500 0.138 0.000 1.101 237 K HN -0.073 nan 8.250 nan 0.000 0.434 238 E N 0.352 120.681 120.200 0.215 0.000 2.265 238 E HA -0.145 4.207 4.350 0.004 0.000 0.196 238 E C 1.159 177.949 176.600 0.316 0.000 0.996 238 E CA 1.203 57.785 56.400 0.304 0.000 0.832 238 E CB 0.062 29.852 29.700 0.151 0.000 0.756 238 E HN 0.571 nan 8.360 nan 0.000 0.491 239 S N 0.186 116.024 115.700 0.230 0.000 2.607 239 S HA -0.065 4.407 4.470 0.004 0.000 0.224 239 S C 1.506 176.206 174.600 0.167 0.000 0.969 239 S CA -0.188 58.107 58.200 0.158 0.000 0.927 239 S CB -0.329 62.934 63.200 0.105 0.000 0.772 239 S HN 0.264 nan 8.310 nan 0.000 0.533 240 F N 3.603 123.610 119.950 0.095 0.000 2.269 240 F HA -0.083 4.446 4.527 0.003 0.000 0.301 240 F C 2.089 177.808 175.800 -0.137 0.000 1.082 240 F CA 1.078 59.070 58.000 -0.014 0.000 1.360 240 F CB -0.506 38.505 39.000 0.018 0.000 1.041 240 F HN 0.200 nan 8.300 nan 0.000 0.512 241 V N -2.052 117.753 119.914 -0.182 0.000 2.469 241 V HA -0.254 3.868 4.120 0.004 0.000 0.251 241 V C 1.920 177.881 176.094 -0.223 0.000 1.064 241 V CA 2.285 64.438 62.300 -0.245 0.000 1.066 241 V CB -0.934 30.875 31.823 -0.023 0.000 0.667 241 V HN 0.204 nan 8.190 nan 0.000 0.461 242 D N 0.519 120.834 120.400 -0.141 0.000 2.224 242 D HA 0.037 4.679 4.640 0.004 0.000 0.205 242 D C 2.113 178.318 176.300 -0.158 0.000 0.965 242 D CA 1.524 55.460 54.000 -0.107 0.000 0.852 242 D CB -0.042 40.730 40.800 -0.046 0.000 0.947 242 D HN 0.532 nan 8.370 nan 0.000 0.494 243 I N 0.732 121.151 120.570 -0.252 0.000 2.315 243 I HA -0.191 3.981 4.170 0.004 0.000 0.248 243 I C 2.310 178.257 176.117 -0.283 0.000 1.117 243 I CA 0.636 61.767 61.300 -0.282 0.000 1.404 243 I CB -0.086 37.716 38.000 -0.330 0.000 1.071 243 I HN -0.076 nan 8.210 nan 0.000 0.419 244 I N 0.716 120.988 120.570 -0.496 0.000 2.286 244 I HA -0.287 3.886 4.170 0.004 0.000 0.248 244 I C 2.398 178.380 176.117 -0.226 0.000 1.115 244 I CA 1.451 62.495 61.300 -0.426 0.000 1.392 244 I CB -0.428 37.214 38.000 -0.597 0.000 1.065 244 I HN 0.145 nan 8.210 nan 0.000 0.418 245 K N 0.739 121.035 120.400 -0.173 0.000 2.147 245 K HA -0.150 4.172 4.320 0.004 0.000 0.205 245 K C 2.242 178.824 176.600 -0.030 0.000 1.049 245 K CA 1.769 58.008 56.287 -0.081 0.000 0.936 245 K CB -0.201 32.264 32.500 -0.058 0.000 0.722 245 K HN 0.424 nan 8.250 nan 0.000 0.446 246 S N 0.191 115.879 115.700 -0.020 0.000 2.481 246 S HA -0.010 4.462 4.470 0.004 0.000 0.231 246 S C 1.873 176.512 174.600 0.066 0.000 0.996 246 S CA 0.750 58.971 58.200 0.034 0.000 0.942 246 S CB 0.144 63.376 63.200 0.053 0.000 0.768 246 S HN 0.257 nan 8.310 nan 0.000 0.520 247 A N 0.442 123.292 122.820 0.050 0.000 2.308 247 A HA 0.540 4.862 4.320 0.004 0.000 0.217 247 A C 0.973 178.664 177.584 0.179 0.000 1.216 247 A CA -0.371 51.718 52.037 0.087 0.000 0.864 247 A CB -0.295 18.687 19.000 -0.029 0.000 0.902 247 A HN 0.523 nan 8.150 nan 0.000 0.499 248 M N 0.000 119.644 119.600 0.073 0.000 2.572 248 M HA 0.000 4.482 4.480 0.004 0.000 0.227 248 M CA 0.000 55.333 55.300 0.055 0.000 0.988 248 M CB 0.000 32.611 32.600 0.019 0.000 1.302 248 M HN 0.000 nan 8.290 nan 0.000 0.411