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 1w8l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 V N 2.318 122.255 119.914 0.039 0.000 2.934 2 V HA 0.415 4.535 4.120 0.000 0.000 0.254 2 V C -1.906 174.221 176.094 0.055 0.000 0.984 2 V CA -0.227 62.099 62.300 0.043 0.000 0.938 2 V CB 1.199 33.042 31.823 0.033 0.000 1.046 2 V HN 0.770 nan 8.190 nan 0.000 0.505 3 N N 8.336 127.081 118.700 0.074 0.000 2.447 3 N HA 0.270 5.010 4.740 0.000 0.000 0.263 3 N C -2.367 173.183 175.510 0.068 0.000 1.226 3 N CA -0.724 52.380 53.050 0.090 0.000 0.906 3 N CB 0.901 39.474 38.487 0.143 0.000 1.060 3 N HN 0.537 nan 8.380 nan 0.000 0.468 4 P HA 0.066 nan 4.420 nan 0.000 0.272 4 P C -0.790 176.547 177.300 0.063 0.000 1.230 4 P CA -0.101 63.036 63.100 0.061 0.000 0.788 4 P CB 0.864 32.603 31.700 0.065 0.000 0.949 5 T N 0.553 115.153 114.554 0.077 0.000 2.848 5 T HA 0.484 4.834 4.350 0.000 0.000 0.285 5 T C -0.114 174.674 174.700 0.146 0.000 0.995 5 T CA -0.457 61.697 62.100 0.091 0.000 0.970 5 T CB 1.159 70.068 68.868 0.069 0.000 0.976 5 T HN 0.386 nan 8.240 nan 0.000 0.441 6 V N 0.962 120.993 119.914 0.196 0.000 3.074 6 V HA 1.006 5.126 4.120 0.000 0.000 0.314 6 V C -1.102 175.181 176.094 0.315 0.000 1.117 6 V CA -1.389 61.058 62.300 0.245 0.000 1.014 6 V CB 1.709 33.655 31.823 0.205 0.000 1.057 6 V HN 0.830 nan 8.190 nan 0.000 0.438 7 F N -0.302 119.758 119.950 0.184 0.000 2.603 7 F HA 0.879 5.406 4.527 0.000 0.000 0.317 7 F C -1.498 174.566 175.800 0.441 0.000 1.066 7 F CA -1.872 56.225 58.000 0.162 0.000 0.941 7 F CB 1.833 40.890 39.000 0.096 0.000 1.291 7 F HN 0.539 nan 8.300 nan 0.000 0.472 8 F N 1.208 121.322 119.950 0.272 0.000 2.547 8 F HA 0.306 4.833 4.527 0.000 0.000 0.316 8 F C -0.862 175.122 175.800 0.306 0.000 1.121 8 F CA -1.036 57.091 58.000 0.212 0.000 0.911 8 F CB 2.049 41.292 39.000 0.405 0.000 1.179 8 F HN 0.440 nan 8.300 nan 0.000 0.443 9 D N 4.546 125.211 120.400 0.441 0.000 2.412 9 D HA 0.301 4.941 4.640 0.000 0.000 0.224 9 D C -0.098 176.342 176.300 0.232 0.000 1.093 9 D CA -0.147 54.053 54.000 0.334 0.000 0.850 9 D CB 1.377 42.367 40.800 0.317 0.000 1.046 9 D HN 0.101 nan 8.370 nan 0.000 0.507 10 I N 1.644 122.341 120.570 0.212 0.000 2.472 10 I HA 0.544 4.714 4.170 0.000 0.000 0.290 10 I C 0.653 176.822 176.117 0.087 0.000 1.016 10 I CA -0.818 60.578 61.300 0.160 0.000 1.348 10 I CB 0.710 38.793 38.000 0.138 0.000 1.417 10 I HN 0.248 nan 8.210 nan 0.000 0.521 11 A N 5.837 128.690 122.820 0.054 0.000 2.498 11 A HA 0.790 5.111 4.320 0.000 0.000 0.298 11 A C -1.139 176.406 177.584 -0.066 0.000 1.075 11 A CA -0.512 51.527 52.037 0.002 0.000 0.714 11 A CB 1.849 20.858 19.000 0.014 0.000 1.299 11 A HN 0.366 nan 8.150 nan 0.000 0.407 12 V N 2.208 122.043 119.914 -0.132 0.000 2.349 12 V HA 0.390 4.510 4.120 0.000 0.000 0.284 12 V C -0.600 175.390 176.094 -0.173 0.000 1.014 12 V CA -0.336 61.801 62.300 -0.272 0.000 0.826 12 V CB 0.741 32.243 31.823 -0.535 0.000 1.009 12 V HN 0.967 nan 8.190 nan 0.000 0.431 13 D N 4.367 124.691 120.400 -0.126 0.000 2.751 13 D HA -0.200 4.440 4.640 0.000 0.000 0.233 13 D C 1.390 177.662 176.300 -0.046 0.000 1.149 13 D CA 2.009 55.967 54.000 -0.071 0.000 0.682 13 D CB -1.102 39.659 40.800 -0.065 0.000 1.068 13 D HN 1.343 nan 8.370 nan 0.000 0.429 14 G N -0.545 108.232 108.800 -0.039 0.000 2.299 14 G HA2 -0.366 3.594 3.960 0.000 0.000 0.237 14 G HA3 -0.366 3.594 3.960 0.000 0.000 0.237 14 G C 0.210 175.102 174.900 -0.014 0.000 1.027 14 G CA 0.446 45.535 45.100 -0.019 0.000 0.619 14 G HN 0.528 nan 8.290 nan 0.000 0.513 15 E N 3.028 123.213 120.200 -0.025 0.000 2.299 15 E HA 0.494 4.844 4.350 0.000 0.000 0.272 15 E C -2.158 174.437 176.600 -0.008 0.000 1.043 15 E CA -1.836 54.556 56.400 -0.013 0.000 0.895 15 E CB 0.582 30.273 29.700 -0.015 0.000 1.011 15 E HN 0.271 nan 8.360 nan 0.000 0.432 16 P HA -0.078 nan 4.420 nan 0.000 0.263 16 P C -0.354 176.963 177.300 0.029 0.000 1.195 16 P CA 0.030 63.146 63.100 0.026 0.000 0.762 16 P CB 0.672 32.392 31.700 0.032 0.000 0.799 17 L N 3.988 125.232 121.223 0.036 0.000 2.276 17 L HA 0.579 4.920 4.340 0.000 0.000 0.194 17 L C 0.901 177.803 176.870 0.054 0.000 1.099 17 L CA 1.835 56.702 54.840 0.046 0.000 0.800 17 L CB -0.626 41.458 42.059 0.042 0.000 0.994 17 L HN 0.577 nan 8.230 nan 0.000 0.475 18 G N -0.968 107.871 108.800 0.066 0.000 2.320 18 G HA2 0.294 4.254 3.960 0.000 0.000 0.296 18 G HA3 0.294 4.254 3.960 0.000 0.000 0.296 18 G C -1.658 173.299 174.900 0.096 0.000 1.306 18 G CA -0.729 44.409 45.100 0.064 0.000 0.836 18 G HN 0.217 nan 8.290 nan 0.000 0.517 19 R N -0.416 120.132 120.500 0.079 0.000 2.460 19 R HA 0.717 5.057 4.340 0.000 0.000 0.303 19 R C -1.151 175.174 176.300 0.040 0.000 0.968 19 R CA -0.493 55.676 56.100 0.115 0.000 0.889 19 R CB 1.747 32.099 30.300 0.087 0.000 1.123 19 R HN 0.384 nan 8.270 nan 0.000 0.455 20 V N 3.566 123.500 119.914 0.033 0.000 2.540 20 V HA 0.383 4.503 4.120 0.000 0.000 0.302 20 V C -0.434 175.392 176.094 -0.448 0.000 1.035 20 V CA -0.733 61.426 62.300 -0.236 0.000 0.873 20 V CB 1.704 33.361 31.823 -0.277 0.000 0.992 20 V HN 0.970 nan 8.190 nan 0.000 0.428 21 S N 4.066 119.449 115.700 -0.528 0.000 2.537 21 S HA 0.887 5.358 4.470 0.000 0.000 0.301 21 S C -1.114 173.070 174.600 -0.693 0.000 1.092 21 S CA -0.562 57.379 58.200 -0.431 0.000 1.048 21 S CB 1.471 64.592 63.200 -0.132 0.000 1.053 21 S HN 0.350 nan 8.310 nan 0.000 0.501 22 F N 0.342 120.218 119.950 -0.124 0.000 2.551 22 F HA 0.536 5.063 4.527 0.000 0.000 0.316 22 F C 0.249 175.931 175.800 -0.197 0.000 1.089 22 F CA -0.836 57.031 58.000 -0.222 0.000 0.915 22 F CB 1.799 40.584 39.000 -0.358 0.000 1.186 22 F HN 0.726 nan 8.300 nan 0.000 0.456 23 E N 3.518 123.668 120.200 -0.084 0.000 2.197 23 E HA 0.507 4.857 4.350 0.000 0.000 0.281 23 E C -1.530 174.839 176.600 -0.384 0.000 0.995 23 E CA -0.526 55.792 56.400 -0.136 0.000 0.808 23 E CB 1.017 30.672 29.700 -0.074 0.000 1.093 23 E HN 0.646 nan 8.360 nan 0.000 0.394 24 L N 5.634 126.722 121.223 -0.226 0.000 2.272 24 L HA 0.333 4.673 4.340 0.000 0.000 0.289 24 L C -0.139 176.670 176.870 -0.103 0.000 1.032 24 L CA -0.729 53.962 54.840 -0.249 0.000 0.810 24 L CB 0.809 42.868 42.059 0.001 0.000 1.205 24 L HN 0.664 nan 8.230 nan 0.000 0.422 25 F N 2.276 122.249 119.950 0.037 0.000 2.626 25 F HA 0.070 4.597 4.527 0.000 0.000 0.374 25 F C 1.717 177.547 175.800 0.051 0.000 1.184 25 F CA -0.527 57.491 58.000 0.030 0.000 1.339 25 F CB 0.014 39.017 39.000 0.005 0.000 1.730 25 F HN 0.727 nan 8.300 nan 0.000 0.650 26 A N 0.711 123.649 122.820 0.197 0.000 2.070 26 A HA -0.238 4.082 4.320 0.000 0.000 0.220 26 A C 2.165 179.814 177.584 0.107 0.000 1.159 26 A CA 1.771 53.886 52.037 0.129 0.000 0.656 26 A CB -0.411 18.646 19.000 0.094 0.000 0.800 26 A HN 0.627 nan 8.150 nan 0.000 0.453 27 D N -0.585 119.885 120.400 0.117 0.000 2.269 27 D HA -0.123 4.517 4.640 0.000 0.000 0.208 27 D C 1.422 177.753 176.300 0.052 0.000 0.963 27 D CA 1.120 55.162 54.000 0.070 0.000 0.864 27 D CB -0.131 40.702 40.800 0.055 0.000 0.936 27 D HN 0.332 nan 8.370 nan 0.000 0.505 28 K N 0.074 120.520 120.400 0.076 0.000 2.367 28 K HA 0.150 4.470 4.320 0.000 0.000 0.198 28 K C 0.778 177.415 176.600 0.062 0.000 1.132 28 K CA 0.509 56.823 56.287 0.046 0.000 0.941 28 K CB 1.531 34.040 32.500 0.015 0.000 1.052 28 K HN 0.211 nan 8.250 nan 0.000 0.507 29 V N 0.732 120.712 119.914 0.110 0.000 2.405 29 V HA 0.247 4.368 4.120 0.000 0.000 0.253 29 V C -2.074 174.076 176.094 0.092 0.000 0.963 29 V CA -1.459 60.898 62.300 0.095 0.000 1.003 29 V CB 1.149 33.052 31.823 0.133 0.000 1.251 29 V HN -0.132 nan 8.190 nan 0.000 0.520 30 P HA -0.222 nan 4.420 nan 0.000 0.215 30 P C 1.501 178.823 177.300 0.037 0.000 1.157 30 P CA 1.665 64.796 63.100 0.050 0.000 0.868 30 P CB 0.620 32.338 31.700 0.029 0.000 0.788 31 K N -0.563 119.839 120.400 0.003 0.000 2.057 31 K HA -0.076 4.244 4.320 0.000 0.000 0.206 31 K C 2.049 178.655 176.600 0.009 0.000 1.050 31 K CA 1.847 58.108 56.287 -0.044 0.000 0.935 31 K CB -0.397 31.985 32.500 -0.196 0.000 0.715 31 K HN 0.040 nan 8.250 nan 0.000 0.439 32 T N 0.578 115.166 114.554 0.056 0.000 2.857 32 T HA -0.043 4.308 4.350 0.000 0.000 0.266 32 T C 1.851 176.485 174.700 -0.111 0.000 1.048 32 T CA 1.082 63.206 62.100 0.040 0.000 1.139 32 T CB -0.188 68.692 68.868 0.020 0.000 0.874 32 T HN 0.362 nan 8.240 nan 0.000 0.455 33 A N 1.642 124.472 122.820 0.017 0.000 1.902 33 A HA -0.120 4.200 4.320 0.000 0.000 0.217 33 A C 2.227 179.864 177.584 0.088 0.000 1.181 33 A CA 1.919 54.015 52.037 0.098 0.000 0.623 33 A CB -0.585 18.495 19.000 0.134 0.000 0.818 33 A HN 0.442 nan 8.150 nan 0.000 0.443 34 E N 0.658 120.891 120.200 0.054 0.000 2.110 34 E HA -0.209 4.141 4.350 0.000 0.000 0.193 34 E C 1.795 178.368 176.600 -0.045 0.000 0.988 34 E CA 1.697 58.111 56.400 0.023 0.000 0.804 34 E CB -0.455 29.270 29.700 0.042 0.000 0.745 34 E HN 0.640 nan 8.360 nan 0.000 0.458 35 N N -0.808 117.856 118.700 -0.061 0.000 2.043 35 N HA -0.190 4.551 4.740 0.000 0.000 0.193 35 N C 1.666 177.142 175.510 -0.056 0.000 1.037 35 N CA 1.684 54.641 53.050 -0.156 0.000 0.851 35 N CB -0.570 37.861 38.487 -0.094 0.000 1.027 35 N HN 0.260 nan 8.380 nan 0.000 0.422 36 F N 1.250 121.135 119.950 -0.107 0.000 2.134 36 F HA -0.031 4.497 4.527 0.000 0.000 0.299 36 F C 2.630 178.436 175.800 0.010 0.000 1.097 36 F CA 1.290 59.300 58.000 0.016 0.000 1.264 36 F CB -0.276 38.752 39.000 0.047 0.000 1.001 36 F HN 0.022 nan 8.300 nan 0.000 0.479 37 R N 0.361 120.948 120.500 0.144 0.000 2.080 37 R HA -0.188 4.152 4.340 0.000 0.000 0.236 37 R C 2.343 178.578 176.300 -0.108 0.000 1.137 37 R CA 1.494 57.621 56.100 0.045 0.000 0.943 37 R CB -0.761 29.573 30.300 0.058 0.000 0.846 37 R HN 0.371 nan 8.270 nan 0.000 0.431 38 A N 1.030 123.753 122.820 -0.162 0.000 1.933 38 A HA -0.119 4.202 4.320 0.000 0.000 0.218 38 A C 2.234 179.596 177.584 -0.370 0.000 1.175 38 A CA 1.172 53.057 52.037 -0.253 0.000 0.628 38 A CB -0.480 18.349 19.000 -0.285 0.000 0.814 38 A HN 0.354 nan 8.150 nan 0.000 0.444 39 L N -0.575 120.375 121.223 -0.454 0.000 2.201 39 L HA -0.109 4.231 4.340 0.000 0.000 0.212 39 L C 2.671 179.143 176.870 -0.663 0.000 1.105 39 L CA 1.174 55.582 54.840 -0.720 0.000 0.775 39 L CB -0.278 41.134 42.059 -1.079 0.000 0.913 39 L HN 0.299 nan 8.230 nan 0.000 0.440 40 S N -0.859 114.593 115.700 -0.413 0.000 2.406 40 S HA -0.128 4.342 4.470 0.000 0.000 0.228 40 S C 2.044 176.532 174.600 -0.186 0.000 1.020 40 S CA 1.677 59.773 58.200 -0.174 0.000 0.965 40 S CB -0.165 62.982 63.200 -0.089 0.000 0.798 40 S HN 0.632 nan 8.310 nan 0.000 0.488 41 T N -1.747 112.686 114.554 -0.202 0.000 3.054 41 T HA 0.327 4.677 4.350 0.000 0.000 0.259 41 T C 1.572 176.145 174.700 -0.212 0.000 1.092 41 T CA 0.928 62.929 62.100 -0.165 0.000 1.121 41 T CB -0.141 68.651 68.868 -0.127 0.000 0.912 41 T HN 0.515 nan 8.240 nan 0.000 0.489 42 G N 2.436 111.050 108.800 -0.311 0.000 2.153 42 G HA2 -0.358 3.602 3.960 0.000 0.000 0.252 42 G HA3 -0.358 3.602 3.960 0.000 0.000 0.252 42 G C 0.637 175.321 174.900 -0.360 0.000 0.994 42 G CA 0.721 45.601 45.100 -0.366 0.000 0.698 42 G HN 0.819 nan 8.290 nan 0.000 0.521 43 E N -0.211 119.794 120.200 -0.325 0.000 2.209 43 E HA -0.125 4.226 4.350 0.000 0.000 0.196 43 E C 1.830 178.218 176.600 -0.353 0.000 0.993 43 E CA 1.158 57.389 56.400 -0.281 0.000 0.819 43 E CB -0.113 29.457 29.700 -0.218 0.000 0.745 43 E HN 0.339 nan 8.360 nan 0.000 0.477 44 K N -0.034 120.030 120.400 -0.560 0.000 2.487 44 K HA 0.093 4.413 4.320 0.000 0.000 0.192 44 K C 1.233 177.412 176.600 -0.702 0.000 1.027 44 K CA 0.761 56.627 56.287 -0.700 0.000 1.054 44 K CB 0.727 32.565 32.500 -1.103 0.000 0.824 44 K HN 0.423 nan 8.250 nan 0.000 0.510 45 G N 1.505 109.977 108.800 -0.547 0.000 2.159 45 G HA2 -0.233 3.728 3.960 0.000 0.000 0.227 45 G HA3 -0.233 3.728 3.960 0.000 0.000 0.227 45 G C -0.067 174.721 174.900 -0.187 0.000 0.986 45 G CA 0.180 45.111 45.100 -0.281 0.000 0.651 45 G HN 0.316 nan 8.290 nan 0.000 0.523 46 F N -2.161 117.617 119.950 -0.288 0.000 2.693 46 F HA 0.854 5.381 4.527 0.000 0.000 0.309 46 F C 0.296 175.632 175.800 -0.773 0.000 1.129 46 F CA -0.783 56.935 58.000 -0.469 0.000 0.948 46 F CB 1.008 39.783 39.000 -0.375 0.000 1.315 46 F HN 1.102 nan 8.300 nan 0.000 0.447 47 G N 0.124 108.360 108.800 -0.941 0.000 2.325 47 G HA2 0.241 4.201 3.960 0.000 0.000 0.295 47 G HA3 0.241 4.201 3.960 0.000 0.000 0.295 47 G C -1.329 173.128 174.900 -0.739 0.000 1.274 47 G CA -0.608 43.877 45.100 -1.025 0.000 0.857 47 G HN 0.603 nan 8.290 nan 0.000 0.499 48 Y N 0.510 120.612 120.300 -0.329 0.000 2.421 48 Y HA 0.166 4.716 4.550 0.000 0.000 0.292 48 Y C 1.980 177.758 175.900 -0.203 0.000 1.136 48 Y CA 0.725 58.707 58.100 -0.197 0.000 1.255 48 Y CB -0.067 38.196 38.460 -0.328 0.000 0.991 48 Y HN 0.360 nan 8.280 nan 0.000 0.552 49 K N 0.404 120.756 120.400 -0.080 0.000 2.491 49 K HA 0.155 4.476 4.320 0.000 0.000 0.279 49 K C 1.196 177.790 176.600 -0.009 0.000 1.026 49 K CA 1.081 57.325 56.287 -0.071 0.000 1.070 49 K CB -0.232 32.216 32.500 -0.087 0.000 0.887 49 K HN 0.531 nan 8.250 nan 0.000 0.481 50 G N 2.286 111.086 108.800 0.001 0.000 2.217 50 G HA2 -0.319 3.641 3.960 0.000 0.000 0.246 50 G HA3 -0.319 3.641 3.960 0.000 0.000 0.246 50 G C 0.066 175.006 174.900 0.067 0.000 0.990 50 G CA 0.380 45.495 45.100 0.026 0.000 0.627 50 G HN 0.852 nan 8.290 nan 0.000 0.522 51 S N -0.217 115.555 115.700 0.120 0.000 2.632 51 S HA 0.671 5.142 4.470 0.000 0.000 0.267 51 S C 0.743 175.391 174.600 0.081 0.000 1.276 51 S CA 0.117 58.436 58.200 0.198 0.000 0.998 51 S CB 1.719 65.080 63.200 0.269 0.000 0.953 51 S HN 1.824 nan 8.310 nan 0.000 0.547 52 C N -0.249 119.111 119.300 0.101 0.000 2.719 52 C HA 0.807 5.268 4.460 0.000 0.000 0.327 52 C C -0.592 174.407 174.990 0.015 0.000 1.238 52 C CA -1.361 57.711 59.018 0.090 0.000 1.727 52 C CB -0.295 27.519 27.740 0.124 0.000 2.256 52 C HN 0.757 nan 8.230 nan 0.000 0.489 53 F N 2.530 122.509 119.950 0.047 0.000 2.377 53 F HA 0.295 4.822 4.527 0.000 0.000 0.360 53 F C 2.075 177.860 175.800 -0.024 0.000 1.147 53 F CA -0.088 57.895 58.000 -0.029 0.000 1.170 53 F CB 0.225 39.216 39.000 -0.015 0.000 1.339 53 F HN 0.804 nan 8.300 nan 0.000 0.552 54 H N 2.097 121.203 119.070 0.060 0.000 2.529 54 H HA 0.126 4.682 4.556 0.000 0.000 0.277 54 H C 0.385 175.742 175.328 0.047 0.000 0.999 54 H CA 0.282 56.358 56.048 0.046 0.000 1.256 54 H CB 0.338 30.104 29.762 0.006 0.000 1.402 54 H HN 0.441 nan 8.280 nan 0.000 0.566 55 R N 0.835 121.105 120.500 -0.383 0.000 2.500 55 R HA 0.485 4.826 4.340 0.000 0.000 0.299 55 R C -1.721 174.500 176.300 -0.130 0.000 1.038 55 R CA -0.468 55.501 56.100 -0.218 0.000 0.903 55 R CB 1.180 31.303 30.300 -0.294 0.000 1.177 55 R HN 0.113 nan 8.270 nan 0.000 0.455 56 I N 6.611 127.161 120.570 -0.033 0.000 2.439 56 I HA 0.370 4.541 4.170 0.000 0.000 0.283 56 I C -0.487 175.639 176.117 0.016 0.000 1.023 56 I CA -0.654 60.642 61.300 -0.005 0.000 1.100 56 I CB 2.031 40.054 38.000 0.039 0.000 1.238 56 I HN 0.489 nan 8.210 nan 0.000 0.445 57 I N 8.026 128.604 120.570 0.014 0.000 2.354 57 I HA 0.345 4.515 4.170 0.000 0.000 0.286 57 I C -2.362 173.835 176.117 0.134 0.000 1.007 57 I CA -2.070 59.288 61.300 0.096 0.000 1.167 57 I CB 1.631 39.750 38.000 0.199 0.000 1.320 57 I HN 0.166 nan 8.210 nan 0.000 0.458 58 P HA 0.015 nan 4.420 nan 0.000 0.264 58 P C 0.909 178.290 177.300 0.136 0.000 1.183 58 P CA 0.760 63.916 63.100 0.092 0.000 0.763 58 P CB 0.588 32.320 31.700 0.053 0.000 0.807 59 G N 1.546 110.427 108.800 0.135 0.000 2.168 59 G HA2 -0.327 3.633 3.960 0.000 0.000 0.263 59 G HA3 -0.327 3.633 3.960 0.000 0.000 0.263 59 G C 0.307 175.370 174.900 0.272 0.000 0.977 59 G CA 0.382 45.576 45.100 0.156 0.000 0.659 59 G HN 0.568 nan 8.290 nan 0.000 0.533 60 F N -0.278 119.728 119.950 0.094 0.000 2.043 60 F HA 0.603 5.131 4.527 0.000 0.000 0.236 60 F C 0.620 176.479 175.800 0.099 0.000 1.117 60 F CA 0.457 58.530 58.000 0.121 0.000 1.263 60 F CB 0.543 39.614 39.000 0.118 0.000 1.642 60 F HN 0.345 nan 8.300 nan 0.000 0.518 61 M N 0.178 119.756 119.600 -0.036 0.000 2.895 61 M HA 0.408 4.889 4.480 0.000 0.000 0.271 61 M C -2.175 174.070 176.300 -0.092 0.000 1.174 61 M CA -1.012 54.219 55.300 -0.114 0.000 0.816 61 M CB 1.755 34.179 32.600 -0.294 0.000 1.647 61 M HN -0.032 nan 8.290 nan 0.000 0.506 62 C N 1.519 120.838 119.300 0.031 0.000 2.301 62 C HA 0.768 5.229 4.460 0.000 0.000 0.323 62 C C -0.569 174.543 174.990 0.203 0.000 1.265 62 C CA -0.345 58.719 59.018 0.078 0.000 1.503 62 C CB 0.892 28.631 27.740 -0.001 0.000 2.195 62 C HN 0.844 nan 8.230 nan 0.000 0.477 63 Q N 1.995 121.818 119.800 0.039 0.000 2.282 63 Q HA 0.699 5.039 4.340 0.000 0.000 0.260 63 Q C 0.009 175.755 176.000 -0.423 0.000 0.964 63 Q CA -0.059 55.628 55.803 -0.193 0.000 0.880 63 Q CB 1.797 30.327 28.738 -0.348 0.000 1.286 63 Q HN 0.981 nan 8.270 nan 0.000 0.445 64 G N 0.044 108.326 108.800 -0.864 0.000 2.753 64 G HA2 0.549 4.509 3.960 0.000 0.000 0.303 64 G HA3 0.549 4.509 3.960 0.000 0.000 0.303 64 G C 0.099 174.530 174.900 -0.781 0.000 1.242 64 G CA -0.048 44.499 45.100 -0.922 0.000 0.810 64 G HN 1.099 nan 8.290 nan 0.000 0.515 65 G N -0.718 107.857 108.800 -0.376 0.000 2.176 65 G HA2 -0.190 3.771 3.960 0.000 0.000 0.232 65 G HA3 -0.190 3.771 3.960 0.000 0.000 0.232 65 G C 0.127 175.167 174.900 0.233 0.000 0.986 65 G CA 0.759 45.992 45.100 0.221 0.000 0.643 65 G HN 0.995 nan 8.290 nan 0.000 0.522 66 D N 0.975 121.376 120.400 0.003 0.000 2.453 66 D HA 0.451 5.092 4.640 0.000 0.000 0.223 66 D C 1.419 177.568 176.300 -0.251 0.000 1.183 66 D CA -0.841 53.027 54.000 -0.220 0.000 0.933 66 D CB -0.649 39.972 40.800 -0.298 0.000 1.038 66 D HN 0.344 nan 8.370 nan 0.000 0.513 67 F N 0.992 120.850 119.950 -0.154 0.000 2.776 67 F HA 0.147 4.674 4.527 0.000 0.000 0.300 67 F C 1.816 177.286 175.800 -0.550 0.000 1.116 67 F CA 0.298 58.143 58.000 -0.258 0.000 1.375 67 F CB -0.623 38.372 39.000 -0.008 0.000 1.109 67 F HN 0.186 nan 8.300 nan 0.000 0.585 68 T N -2.178 111.984 114.554 -0.653 0.000 2.953 68 T HA 0.159 4.509 4.350 0.000 0.000 0.247 68 T C 1.864 176.324 174.700 -0.400 0.000 1.029 68 T CA 0.223 62.067 62.100 -0.427 0.000 1.144 68 T CB -0.070 68.555 68.868 -0.405 0.000 0.870 68 T HN 0.130 nan 8.240 nan 0.000 0.446 69 R N 0.223 120.477 120.500 -0.410 0.000 2.254 69 R HA 0.239 4.579 4.340 0.000 0.000 0.193 69 R C 0.054 176.280 176.300 -0.123 0.000 0.929 69 R CA 0.433 56.403 56.100 -0.216 0.000 1.038 69 R CB -0.769 29.425 30.300 -0.177 0.000 1.009 69 R HN 0.720 nan 8.270 nan 0.000 0.512 70 H N 0.797 119.800 119.070 -0.110 0.000 2.819 70 H HA -0.156 4.400 4.556 0.001 0.000 0.315 70 H C -0.235 175.022 175.328 -0.120 0.000 1.242 70 H CA 0.868 56.865 56.048 -0.086 0.000 1.157 70 H CB -1.737 28.009 29.762 -0.027 0.000 1.451 70 H HN 0.500 nan 8.280 nan 0.000 0.430 71 N N -2.424 116.172 118.700 -0.174 0.000 2.002 71 N HA 0.218 4.958 4.740 0.000 0.000 0.222 71 N C 1.146 176.369 175.510 -0.479 0.000 1.396 71 N CA 0.391 53.314 53.050 -0.212 0.000 0.725 71 N CB 0.579 39.014 38.487 -0.088 0.000 1.183 71 N HN 0.488 nan 8.380 nan 0.000 0.540 72 G N -0.092 108.195 108.800 -0.856 0.000 2.176 72 G HA2 -0.350 3.610 3.960 0.000 0.000 0.253 72 G HA3 -0.350 3.610 3.960 0.000 0.000 0.253 72 G C 0.943 175.659 174.900 -0.306 0.000 0.979 72 G CA 1.044 45.610 45.100 -0.891 0.000 0.641 72 G HN 0.897 nan 8.290 nan 0.000 0.530 73 T N -2.380 112.027 114.554 -0.245 0.000 3.014 73 T HA 0.554 4.905 4.350 0.000 0.000 0.250 73 T C 1.540 176.145 174.700 -0.159 0.000 1.060 73 T CA 1.250 63.260 62.100 -0.149 0.000 1.040 73 T CB 0.784 69.585 68.868 -0.112 0.000 0.971 73 T HN 1.301 nan 8.240 nan 0.000 0.497 74 G N 0.151 108.818 108.800 -0.222 0.000 3.039 74 G HA2 0.625 4.585 3.960 0.000 0.000 0.159 74 G HA3 0.625 4.585 3.960 0.000 0.000 0.159 74 G C 0.314 175.025 174.900 -0.315 0.000 1.284 74 G CA -0.427 44.519 45.100 -0.256 0.000 0.996 74 G HN 1.200 nan 8.290 nan 0.000 0.592 75 G N -1.214 107.286 108.800 -0.499 0.000 2.675 75 G HA2 0.426 4.387 3.960 0.000 0.000 0.686 75 G HA3 0.426 4.387 3.960 0.000 0.000 0.686 75 G C -0.581 174.022 174.900 -0.495 0.000 1.215 75 G CA 0.170 44.834 45.100 -0.727 0.000 0.777 75 G HN 1.380 nan 8.290 nan 0.000 0.638 76 K N -1.003 119.104 120.400 -0.489 0.000 2.551 76 K HA 0.814 5.134 4.320 0.000 0.000 0.269 76 K C 0.293 176.958 176.600 0.107 0.000 0.949 76 K CA -0.235 55.965 56.287 -0.145 0.000 0.849 76 K CB 1.629 33.994 32.500 -0.225 0.000 1.411 76 K HN 1.572 nan 8.250 nan 0.000 0.432 77 S N 1.164 116.968 115.700 0.174 0.000 2.661 77 S HA 0.245 4.715 4.470 0.000 0.000 0.265 77 S C 1.306 175.969 174.600 0.105 0.000 1.225 77 S CA -0.593 57.740 58.200 0.223 0.000 0.986 77 S CB 0.123 63.581 63.200 0.430 0.000 1.008 77 S HN 0.830 nan 8.310 nan 0.000 0.565 78 I N -2.363 118.090 120.570 -0.194 0.000 3.684 78 I HA 0.254 4.425 4.170 0.000 0.000 0.304 78 I C -0.075 175.788 176.117 -0.422 0.000 1.278 78 I CA 0.059 61.183 61.300 -0.294 0.000 1.272 78 I CB -0.507 37.156 38.000 -0.561 0.000 1.029 78 I HN 0.587 nan 8.210 nan 0.000 0.458 79 Y N 2.138 122.426 120.300 -0.020 0.000 2.720 79 Y HA 0.651 5.201 4.550 0.001 0.000 0.277 79 Y C 1.256 177.174 175.900 0.030 0.000 1.144 79 Y CA 0.002 58.080 58.100 -0.036 0.000 1.221 79 Y CB 0.237 38.618 38.460 -0.132 0.000 1.163 79 Y HN 0.375 nan 8.280 nan 0.000 0.537 80 G N 0.432 109.312 108.800 0.134 0.000 2.408 80 G HA2 -0.248 3.712 3.960 0.000 0.000 0.204 80 G HA3 -0.248 3.712 3.960 0.000 0.000 0.204 80 G C 0.448 175.396 174.900 0.080 0.000 1.186 80 G CA 0.079 45.238 45.100 0.098 0.000 1.139 80 G HN 0.263 nan 8.290 nan 0.000 0.563 81 E N 0.014 120.256 120.200 0.071 0.000 2.024 81 E HA 0.126 4.476 4.350 0.000 0.000 0.190 81 E C 0.307 176.972 176.600 0.109 0.000 0.974 81 E CA 0.829 57.255 56.400 0.042 0.000 0.810 81 E CB -0.011 29.696 29.700 0.011 0.000 0.775 81 E HN 0.284 nan 8.360 nan 0.000 0.453 82 K N -0.055 120.430 120.400 0.143 0.000 2.435 82 K HA 0.321 4.641 4.320 0.000 0.000 0.251 82 K C -0.696 176.070 176.600 0.277 0.000 0.954 82 K CA -0.672 55.719 56.287 0.173 0.000 0.820 82 K CB 1.705 34.237 32.500 0.054 0.000 1.292 82 K HN 0.133 nan 8.250 nan 0.000 0.436 83 F N -1.005 118.990 119.950 0.075 0.000 2.620 83 F HA 0.511 5.039 4.527 0.000 0.000 0.320 83 F C 0.458 176.265 175.800 0.011 0.000 1.069 83 F CA -1.238 56.786 58.000 0.040 0.000 0.953 83 F CB 0.871 39.896 39.000 0.041 0.000 1.322 83 F HN 0.354 nan 8.300 nan 0.000 0.479 84 E N 0.601 120.839 120.200 0.064 0.000 2.408 84 E HA 0.025 4.375 4.350 0.000 0.000 0.259 84 E C -1.050 175.474 176.600 -0.126 0.000 1.110 84 E CA -0.268 56.111 56.400 -0.036 0.000 0.929 84 E CB 0.331 30.042 29.700 0.019 0.000 0.971 84 E HN 0.612 nan 8.360 nan 0.000 0.438 85 D N 2.150 122.475 120.400 -0.126 0.000 2.382 85 D HA -0.025 4.615 4.640 0.000 0.000 0.259 85 D C 0.823 176.999 176.300 -0.208 0.000 1.224 85 D CA 0.183 54.054 54.000 -0.214 0.000 0.894 85 D CB 1.004 41.710 40.800 -0.158 0.000 1.127 85 D HN 0.617 nan 8.370 nan 0.000 0.487 86 E N 2.573 122.664 120.200 -0.181 0.000 2.017 86 E HA -0.212 4.139 4.350 0.000 0.000 0.193 86 E C 0.112 176.601 176.600 -0.185 0.000 0.997 86 E CA 1.104 57.437 56.400 -0.111 0.000 0.804 86 E CB 0.309 29.991 29.700 -0.029 0.000 0.757 86 E HN 0.655 nan 8.360 nan 0.000 0.448 87 N N -2.886 115.611 118.700 -0.339 0.000 3.185 87 N HA 0.096 4.836 4.740 0.000 0.000 0.238 87 N C -1.541 173.663 175.510 -0.509 0.000 1.451 87 N CA -0.644 52.221 53.050 -0.308 0.000 0.888 87 N CB 0.024 38.456 38.487 -0.092 0.000 1.413 87 N HN -0.055 nan 8.380 nan 0.000 0.511 88 F N 0.325 120.303 119.950 0.047 0.000 2.879 88 F HA 0.535 5.062 4.527 0.000 0.000 0.354 88 F C 1.080 176.900 175.800 0.034 0.000 1.291 88 F CA -0.683 57.348 58.000 0.051 0.000 1.238 88 F CB -0.127 38.908 39.000 0.059 0.000 1.005 88 F HN 0.459 nan 8.300 nan 0.000 0.508 89 I N -0.280 120.356 120.570 0.110 0.000 2.252 89 I HA -0.168 4.002 4.170 0.000 0.000 0.245 89 I C 0.822 176.964 176.117 0.041 0.000 1.102 89 I CA 1.099 62.437 61.300 0.063 0.000 1.385 89 I CB -0.009 38.001 38.000 0.018 0.000 1.064 89 I HN 0.024 nan 8.210 nan 0.000 0.414 90 L N 0.912 122.153 121.223 0.030 0.000 2.357 90 L HA 0.300 4.640 4.340 0.000 0.000 0.273 90 L C -0.028 176.837 176.870 -0.008 0.000 1.080 90 L CA -0.293 54.538 54.840 -0.015 0.000 0.803 90 L CB 0.955 42.995 42.059 -0.032 0.000 1.174 90 L HN -0.006 nan 8.230 nan 0.000 0.443 91 K N 0.075 120.456 120.400 -0.032 0.000 2.238 91 K HA 0.416 4.736 4.320 0.000 0.000 0.239 91 K C -1.014 175.528 176.600 -0.097 0.000 0.987 91 K CA -1.010 55.269 56.287 -0.013 0.000 0.857 91 K CB 1.285 33.816 32.500 0.052 0.000 1.154 91 K HN 0.439 nan 8.250 nan 0.000 0.439 92 H N 0.910 119.996 119.070 0.027 0.000 2.982 92 H HA 0.021 4.578 4.556 0.000 0.000 0.261 92 H C 0.853 176.179 175.328 -0.004 0.000 1.603 92 H CA -0.054 55.995 56.048 0.001 0.000 1.398 92 H CB -0.139 29.608 29.762 -0.025 0.000 1.693 92 H HN 0.645 nan 8.280 nan 0.000 0.535 93 T N -1.071 113.525 114.554 0.069 0.000 3.067 93 T HA 0.279 4.629 4.350 0.000 0.000 0.261 93 T C 1.158 175.894 174.700 0.059 0.000 1.110 93 T CA 0.403 62.537 62.100 0.055 0.000 1.113 93 T CB 0.400 69.285 68.868 0.029 0.000 0.917 93 T HN 0.617 nan 8.240 nan 0.000 0.499 94 G N 1.341 110.181 108.800 0.066 0.000 2.323 94 G HA2 0.441 4.402 3.960 0.000 0.000 0.291 94 G HA3 0.441 4.402 3.960 0.000 0.000 0.291 94 G C -3.291 171.651 174.900 0.071 0.000 1.278 94 G CA -0.953 44.188 45.100 0.068 0.000 0.860 94 G HN 0.057 nan 8.290 nan 0.000 0.504 95 P HA 0.343 nan 4.420 nan 0.000 0.268 95 P C 0.983 178.310 177.300 0.045 0.000 1.205 95 P CA 1.811 64.950 63.100 0.065 0.000 0.771 95 P CB 1.092 32.826 31.700 0.057 0.000 0.858 96 G N 2.367 111.193 108.800 0.045 0.000 2.232 96 G HA2 -0.195 3.765 3.960 0.000 0.000 0.226 96 G HA3 -0.195 3.765 3.960 0.000 0.000 0.226 96 G C 0.245 175.141 174.900 -0.008 0.000 0.996 96 G CA -0.437 44.677 45.100 0.024 0.000 0.626 96 G HN 0.480 nan 8.290 nan 0.000 0.509 97 I N 1.574 122.132 120.570 -0.020 0.000 2.683 97 I HA 0.256 4.426 4.170 0.000 0.000 0.286 97 I C 0.471 176.440 176.117 -0.248 0.000 1.175 97 I CA -0.175 61.060 61.300 -0.109 0.000 1.429 97 I CB 0.912 38.869 38.000 -0.071 0.000 1.371 97 I HN 0.191 nan 8.210 nan 0.000 0.569 98 L N 7.266 128.204 121.223 -0.475 0.000 2.272 98 L HA 0.435 4.775 4.340 0.000 0.000 0.289 98 L C -0.056 176.198 176.870 -1.026 0.000 1.032 98 L CA 0.476 54.835 54.840 -0.802 0.000 0.810 98 L CB 1.279 42.634 42.059 -1.174 0.000 1.205 98 L HN 0.653 nan 8.230 nan 0.000 0.422 99 S N 5.026 120.200 115.700 -0.875 0.000 2.595 99 S HA 0.713 5.183 4.470 0.000 0.000 0.281 99 S C -0.748 173.799 174.600 -0.089 0.000 1.117 99 S CA -0.866 56.997 58.200 -0.562 0.000 0.873 99 S CB 1.153 63.931 63.200 -0.703 0.000 1.108 99 S HN 0.533 nan 8.310 nan 0.000 0.477 100 M N 3.124 122.951 119.600 0.379 0.000 2.162 100 M HA 0.422 4.902 4.480 0.000 0.000 0.356 100 M C 0.444 177.144 176.300 0.666 0.000 1.303 100 M CA -0.351 55.243 55.300 0.490 0.000 1.116 100 M CB 0.349 33.134 32.600 0.309 0.000 1.632 100 M HN 0.785 nan 8.290 nan 0.000 0.469 101 A N 5.239 128.421 122.820 0.603 0.000 2.322 101 A HA 0.697 5.017 4.320 0.000 0.000 0.269 101 A C 0.187 177.998 177.584 0.380 0.000 1.094 101 A CA -0.468 51.888 52.037 0.532 0.000 0.807 101 A CB 0.564 19.758 19.000 0.323 0.000 1.047 101 A HN 1.022 nan 8.150 nan 0.000 0.487 102 N N -1.446 117.456 118.700 0.337 0.000 3.179 102 N HA 0.514 5.254 4.740 0.000 0.000 0.250 102 N C -0.755 174.828 175.510 0.121 0.000 1.507 102 N CA -0.201 52.949 53.050 0.167 0.000 0.883 102 N CB 1.448 39.987 38.487 0.088 0.000 1.435 102 N HN 0.685 nan 8.380 nan 0.000 0.532 103 A N -0.414 122.441 122.820 0.057 0.000 2.749 103 A HA 0.700 5.020 4.320 0.000 0.000 0.299 103 A C 0.657 178.254 177.584 0.022 0.000 1.105 103 A CA 0.251 52.313 52.037 0.041 0.000 0.987 103 A CB -0.832 18.182 19.000 0.024 0.000 1.180 103 A HN 1.427 nan 8.150 nan 0.000 0.528 104 G N -0.301 108.505 108.800 0.010 0.000 2.408 104 G HA2 0.141 4.101 3.960 0.000 0.000 0.682 104 G HA3 0.141 4.101 3.960 0.000 0.000 0.682 104 G C -3.447 171.446 174.900 -0.011 0.000 1.303 104 G CA -0.894 44.203 45.100 -0.006 0.000 0.966 104 G HN 0.082 nan 8.290 nan 0.000 0.560 105 P HA 0.204 nan 4.420 nan 0.000 0.264 105 P C 0.171 177.478 177.300 0.012 0.000 1.193 105 P CA 0.563 63.678 63.100 0.026 0.000 0.763 105 P CB 0.180 31.899 31.700 0.031 0.000 0.810 106 N N 0.323 119.025 118.700 0.004 0.000 2.740 106 N HA -0.137 4.603 4.740 0.000 0.000 0.248 106 N C -0.154 175.318 175.510 -0.063 0.000 1.062 106 N CA 1.589 54.615 53.050 -0.039 0.000 0.704 106 N CB -2.016 36.467 38.487 -0.006 0.000 0.968 106 N HN 0.567 nan 8.380 nan 0.000 0.547 107 T N -3.789 110.717 114.554 -0.080 0.000 3.415 107 T HA 0.178 4.528 4.350 0.000 0.000 0.282 107 T C 0.103 174.738 174.700 -0.109 0.000 1.007 107 T CA -0.667 61.393 62.100 -0.066 0.000 0.958 107 T CB 0.287 69.142 68.868 -0.022 0.000 1.171 107 T HN 0.024 nan 8.240 nan 0.000 0.500 108 N N 1.379 119.907 118.700 -0.287 0.000 2.497 108 N HA 0.385 5.125 4.740 0.000 0.000 0.268 108 N C 0.773 176.170 175.510 -0.189 0.000 1.171 108 N CA 0.361 53.163 53.050 -0.413 0.000 0.948 108 N CB 1.728 39.531 38.487 -1.140 0.000 1.069 108 N HN 0.606 nan 8.380 nan 0.000 0.460 109 G N 0.549 109.376 108.800 0.046 0.000 2.851 109 G HA2 0.057 4.017 3.960 0.000 0.000 0.208 109 G HA3 0.057 4.017 3.960 0.000 0.000 0.208 109 G C 0.675 175.754 174.900 0.299 0.000 1.894 109 G CA 0.101 45.305 45.100 0.173 0.000 0.732 109 G HN 0.532 nan 8.290 nan 0.000 0.802 110 S N -0.993 114.856 115.700 0.249 0.000 2.628 110 S HA 0.274 4.745 4.470 0.000 0.000 0.246 110 S C 0.655 175.611 174.600 0.593 0.000 1.062 110 S CA -0.139 58.321 58.200 0.434 0.000 1.028 110 S CB 0.169 63.606 63.200 0.396 0.000 0.985 110 S HN 0.386 nan 8.310 nan 0.000 0.551 111 Q N 1.265 121.278 119.800 0.354 0.000 2.364 111 Q HA 0.508 4.848 4.340 0.000 0.000 0.267 111 Q C -0.697 175.564 176.000 0.436 0.000 0.999 111 Q CA 0.026 56.006 55.803 0.296 0.000 0.886 111 Q CB 0.533 29.360 28.738 0.148 0.000 1.243 111 Q HN 0.657 nan 8.270 nan 0.000 0.415 112 F N -0.140 119.982 119.950 0.287 0.000 2.754 112 F HA 0.790 5.317 4.527 0.000 0.000 0.320 112 F C -1.445 174.554 175.800 0.332 0.000 1.156 112 F CA -1.724 56.472 58.000 0.326 0.000 0.950 112 F CB 1.112 40.332 39.000 0.365 0.000 1.388 112 F HN 0.420 nan 8.300 nan 0.000 0.485 113 F N -0.355 119.718 119.950 0.206 0.000 2.641 113 F HA 0.805 5.332 4.527 0.000 0.000 0.308 113 F C -2.013 173.887 175.800 0.166 0.000 1.105 113 F CA -1.797 56.239 58.000 0.059 0.000 0.964 113 F CB 1.367 40.291 39.000 -0.126 0.000 1.294 113 F HN 0.487 nan 8.300 nan 0.000 0.442 114 I N 2.959 123.721 120.570 0.321 0.000 2.330 114 I HA 0.353 4.523 4.170 0.000 0.000 0.289 114 I C -0.509 175.725 176.117 0.196 0.000 1.001 114 I CA -0.681 60.735 61.300 0.194 0.000 1.193 114 I CB 1.229 39.401 38.000 0.286 0.000 1.345 114 I HN 0.703 nan 8.210 nan 0.000 0.461 115 C N 3.719 123.113 119.300 0.158 0.000 2.644 115 C HA 0.206 4.666 4.460 0.000 0.000 0.417 115 C C 1.801 176.876 174.990 0.141 0.000 1.304 115 C CA -0.250 58.884 59.018 0.194 0.000 2.035 115 C CB 0.253 28.113 27.740 0.198 0.000 2.673 115 C HN 0.879 nan 8.230 nan 0.000 0.602 116 T N -1.450 113.197 114.554 0.155 0.000 3.044 116 T HA 0.536 4.886 4.350 0.000 0.000 0.260 116 T C 0.074 174.851 174.700 0.129 0.000 1.019 116 T CA 0.426 62.598 62.100 0.121 0.000 0.921 116 T CB 0.132 69.065 68.868 0.108 0.000 1.053 116 T HN 1.081 nan 8.240 nan 0.000 0.533 117 A N 0.903 123.819 122.820 0.160 0.000 2.599 117 A HA 0.676 4.996 4.320 0.000 0.000 0.290 117 A C -1.159 176.506 177.584 0.135 0.000 1.101 117 A CA -1.166 50.959 52.037 0.147 0.000 0.674 117 A CB 1.068 20.173 19.000 0.176 0.000 1.277 117 A HN 0.260 nan 8.150 nan 0.000 0.419 118 K N 0.814 121.281 120.400 0.111 0.000 2.416 118 K HA 0.347 4.667 4.320 0.000 0.000 0.283 118 K C -0.134 176.471 176.600 0.008 0.000 1.037 118 K CA 0.943 57.278 56.287 0.080 0.000 0.995 118 K CB 0.190 32.742 32.500 0.087 0.000 0.938 118 K HN 0.775 nan 8.250 nan 0.000 0.475 119 T N 1.723 116.174 114.554 -0.171 0.000 3.466 119 T HA 0.079 4.430 4.350 0.000 0.000 0.297 119 T C 0.779 175.052 174.700 -0.712 0.000 1.640 119 T CA -0.790 60.790 62.100 -0.867 0.000 1.631 119 T CB 0.617 68.954 68.868 -0.886 0.000 0.928 119 T HN 0.735 nan 8.240 nan 0.000 0.688 120 E N 1.556 121.622 120.200 -0.223 0.000 2.265 120 E HA -0.196 4.154 4.350 0.000 0.000 0.196 120 E C 1.305 177.911 176.600 0.010 0.000 0.996 120 E CA 1.002 57.392 56.400 -0.016 0.000 0.832 120 E CB -0.681 29.082 29.700 0.105 0.000 0.756 120 E HN 0.969 nan 8.360 nan 0.000 0.491 121 W N 0.949 122.253 121.300 0.007 0.000 2.611 121 W HA 0.176 4.836 4.660 0.000 0.000 0.251 121 W C 1.438 177.962 176.519 0.009 0.000 1.265 121 W CA 0.101 57.442 57.345 -0.007 0.000 1.295 121 W CB -0.502 28.933 29.460 -0.042 0.000 1.129 121 W HN -0.091 nan 8.180 nan 0.000 0.630 122 L N 0.881 121.857 121.223 -0.413 0.000 2.585 122 L HA 0.139 4.480 4.340 0.000 0.000 0.226 122 L C 0.241 177.109 176.870 -0.003 0.000 1.113 122 L CA -0.189 54.494 54.840 -0.263 0.000 0.876 122 L CB -0.653 40.992 42.059 -0.691 0.000 1.072 122 L HN -0.250 nan 8.230 nan 0.000 0.468 123 D N 1.207 121.653 120.400 0.078 0.000 2.458 123 D HA 0.249 4.889 4.640 0.000 0.000 0.243 123 D C 1.280 177.601 176.300 0.035 0.000 1.146 123 D CA 1.348 55.484 54.000 0.226 0.000 0.877 123 D CB 1.109 42.010 40.800 0.168 0.000 1.176 123 D HN 0.265 nan 8.370 nan 0.000 0.461 124 G N 2.323 111.076 108.800 -0.079 0.000 2.179 124 G HA2 -0.372 3.588 3.960 0.000 0.000 0.260 124 G HA3 -0.372 3.588 3.960 0.000 0.000 0.260 124 G C 1.045 175.337 174.900 -1.014 0.000 0.977 124 G CA 0.588 45.260 45.100 -0.714 0.000 0.641 124 G HN 0.537 nan 8.290 nan 0.000 0.533 125 K N -0.809 119.386 120.400 -0.342 0.000 2.436 125 K HA 0.205 4.525 4.320 0.000 0.000 0.198 125 K C 0.280 176.817 176.600 -0.106 0.000 1.174 125 K CA 0.050 56.204 56.287 -0.221 0.000 0.951 125 K CB 0.598 33.045 32.500 -0.090 0.000 1.040 125 K HN 0.500 nan 8.250 nan 0.000 0.536 126 H N 0.561 119.914 119.070 0.472 0.000 2.589 126 H HA 0.223 4.779 4.556 0.001 0.000 0.351 126 H C -0.894 174.800 175.328 0.609 0.000 1.074 126 H CA -0.767 55.626 56.048 0.576 0.000 1.203 126 H CB 2.241 32.388 29.762 0.641 0.000 1.558 126 H HN -0.237 nan 8.280 nan 0.000 0.522 127 V N 4.511 124.700 119.914 0.458 0.000 2.397 127 V HA -0.013 4.107 4.120 0.000 0.000 0.262 127 V C 0.663 176.902 176.094 0.241 0.000 1.047 127 V CA -0.314 62.104 62.300 0.197 0.000 1.003 127 V CB 0.371 32.177 31.823 -0.028 0.000 1.037 127 V HN 0.414 nan 8.190 nan 0.000 0.480 128 V N 7.270 127.241 119.914 0.095 0.000 2.555 128 V HA 0.192 4.312 4.120 0.000 0.000 0.286 128 V C 0.607 176.774 176.094 0.121 0.000 1.044 128 V CA 0.353 62.612 62.300 -0.067 0.000 1.026 128 V CB 0.544 32.221 31.823 -0.243 0.000 0.981 128 V HN 0.938 nan 8.190 nan 0.000 0.480 129 F N 1.824 121.716 119.950 -0.096 0.000 2.915 129 F HA 0.795 5.322 4.527 0.000 0.000 0.347 129 F C 0.494 176.085 175.800 -0.348 0.000 1.104 129 F CA 0.113 58.073 58.000 -0.068 0.000 1.126 129 F CB 0.192 39.134 39.000 -0.096 0.000 1.145 129 F HN 0.584 nan 8.300 nan 0.000 0.541 130 G N 1.130 109.331 108.800 -0.998 0.000 2.554 130 G HA2 0.567 4.527 3.960 0.000 0.000 0.306 130 G HA3 0.567 4.527 3.960 0.000 0.000 0.306 130 G C -2.096 172.249 174.900 -0.924 0.000 1.320 130 G CA -0.749 43.499 45.100 -1.420 0.000 0.800 130 G HN 0.394 nan 8.290 nan 0.000 0.481 131 K N -1.185 118.809 120.400 -0.677 0.000 2.578 131 K HA 0.596 4.916 4.320 0.000 0.000 0.269 131 K C -1.293 175.251 176.600 -0.093 0.000 0.941 131 K CA -0.879 55.268 56.287 -0.232 0.000 0.847 131 K CB 1.934 34.435 32.500 0.002 0.000 1.397 131 K HN 0.438 nan 8.250 nan 0.000 0.422 132 V N 3.382 123.283 119.914 -0.022 0.000 2.599 132 V HA -0.007 4.114 4.120 0.000 0.000 0.300 132 V C 1.313 177.337 176.094 -0.116 0.000 1.034 132 V CA 0.329 62.558 62.300 -0.119 0.000 1.115 132 V CB 0.930 32.683 31.823 -0.115 0.000 0.934 132 V HN 0.927 nan 8.190 nan 0.000 0.485 133 K N 3.076 123.377 120.400 -0.164 0.000 2.262 133 K HA 0.208 4.528 4.320 0.000 0.000 0.200 133 K C 0.579 177.119 176.600 -0.100 0.000 1.058 133 K CA 0.319 56.549 56.287 -0.096 0.000 0.974 133 K CB 0.565 33.020 32.500 -0.075 0.000 0.910 133 K HN 0.762 nan 8.250 nan 0.000 0.484 134 E N -1.911 118.199 120.200 -0.151 0.000 2.367 134 E HA 0.401 4.751 4.350 0.000 0.000 0.273 134 E C -0.963 175.547 176.600 -0.150 0.000 0.903 134 E CA 0.113 56.442 56.400 -0.118 0.000 0.764 134 E CB 2.041 31.685 29.700 -0.093 0.000 1.252 134 E HN 0.300 nan 8.360 nan 0.000 0.446 135 G N 2.660 111.402 108.800 -0.096 0.000 2.142 135 G HA2 -0.292 3.668 3.960 0.000 0.000 0.225 135 G HA3 -0.292 3.668 3.960 0.000 0.000 0.225 135 G C 0.629 175.484 174.900 -0.074 0.000 1.015 135 G CA 0.491 45.542 45.100 -0.082 0.000 0.716 135 G HN 0.494 nan 8.290 nan 0.000 0.508 136 M N 1.686 121.248 119.600 -0.063 0.000 2.279 136 M HA -0.026 4.454 4.480 0.000 0.000 0.264 136 M C 2.430 178.720 176.300 -0.016 0.000 1.062 136 M CA 2.335 57.612 55.300 -0.038 0.000 1.099 136 M CB -0.382 32.203 32.600 -0.025 0.000 1.394 136 M HN 0.557 nan 8.290 nan 0.000 0.426 137 N N 0.408 119.101 118.700 -0.013 0.000 2.223 137 N HA -0.179 4.562 4.740 0.000 0.000 0.185 137 N C 1.410 176.925 175.510 0.008 0.000 1.016 137 N CA 1.630 54.680 53.050 -0.000 0.000 0.863 137 N CB -0.784 37.703 38.487 0.000 0.000 0.983 137 N HN 0.358 nan 8.380 nan 0.000 0.429 138 I N 0.953 121.526 120.570 0.004 0.000 2.353 138 I HA -0.078 4.092 4.170 0.000 0.000 0.248 138 I C 2.318 178.443 176.117 0.014 0.000 1.119 138 I CA 0.402 61.713 61.300 0.019 0.000 1.417 138 I CB -1.008 37.004 38.000 0.021 0.000 1.078 138 I HN -0.038 nan 8.210 nan 0.000 0.421 139 V N 1.026 120.939 119.914 -0.001 0.000 2.427 139 V HA -0.220 3.900 4.120 0.000 0.000 0.248 139 V C 2.380 178.477 176.094 0.005 0.000 1.051 139 V CA 1.502 63.797 62.300 -0.007 0.000 1.048 139 V CB -0.697 31.133 31.823 0.012 0.000 0.666 139 V HN 0.413 nan 8.190 nan 0.000 0.456 140 E N 0.410 120.619 120.200 0.014 0.000 2.150 140 E HA -0.147 4.204 4.350 0.000 0.000 0.193 140 E C 2.301 178.913 176.600 0.019 0.000 0.985 140 E CA 1.194 57.604 56.400 0.017 0.000 0.814 140 E CB -0.299 29.409 29.700 0.013 0.000 0.752 140 E HN 0.615 nan 8.360 nan 0.000 0.466 141 A N 0.914 123.756 122.820 0.037 0.000 1.898 141 A HA -0.155 4.166 4.320 0.000 0.000 0.216 141 A C 2.127 179.801 177.584 0.149 0.000 1.181 141 A CA 1.132 53.213 52.037 0.074 0.000 0.620 141 A CB -0.367 18.694 19.000 0.103 0.000 0.819 141 A HN 0.119 nan 8.150 nan 0.000 0.442 142 M N -0.963 118.710 119.600 0.122 0.000 2.117 142 M HA -0.179 4.301 4.480 0.000 0.000 0.262 142 M C 2.103 178.487 176.300 0.139 0.000 1.065 142 M CA 1.929 57.317 55.300 0.146 0.000 1.114 142 M CB -0.378 32.182 32.600 -0.067 0.000 1.361 142 M HN 0.611 nan 8.290 nan 0.000 0.408 143 E N 0.709 120.939 120.200 0.050 0.000 2.219 143 E HA -0.220 4.130 4.350 0.000 0.000 0.198 143 E C 1.819 178.419 176.600 0.001 0.000 0.998 143 E CA 1.178 57.596 56.400 0.030 0.000 0.818 143 E CB 0.094 29.808 29.700 0.023 0.000 0.741 143 E HN 0.458 nan 8.360 nan 0.000 0.477 144 R N -0.919 119.542 120.500 -0.066 0.000 2.280 144 R HA -0.047 4.293 4.340 0.000 0.000 0.207 144 R C 0.952 177.024 176.300 -0.379 0.000 1.043 144 R CA 0.565 56.524 56.100 -0.235 0.000 1.006 144 R CB 0.038 30.137 30.300 -0.336 0.000 0.885 144 R HN 0.222 nan 8.270 nan 0.000 0.467 145 F N -0.094 119.859 119.950 0.004 0.000 2.664 145 F HA 0.257 4.784 4.527 0.000 0.000 0.303 145 F C 1.521 177.330 175.800 0.014 0.000 1.092 145 F CA -0.489 57.517 58.000 0.010 0.000 1.305 145 F CB 0.581 39.587 39.000 0.011 0.000 1.054 145 F HN -0.040 nan 8.300 nan 0.000 0.565 146 G N -0.292 108.575 108.800 0.112 0.000 2.642 146 G HA2 0.573 4.534 3.960 0.000 0.000 0.291 146 G HA3 0.573 4.534 3.960 0.000 0.000 0.291 146 G C -0.635 174.298 174.900 0.054 0.000 1.345 146 G CA -0.143 45.008 45.100 0.084 0.000 1.043 146 G HN 0.166 nan 8.290 nan 0.000 0.528 147 S N -2.363 113.368 115.700 0.051 0.000 2.656 147 S HA 0.433 4.904 4.470 0.000 0.000 0.273 147 S C 0.881 175.510 174.600 0.049 0.000 1.168 147 S CA -0.797 57.428 58.200 0.042 0.000 0.817 147 S CB 1.803 65.028 63.200 0.042 0.000 1.146 147 S HN 0.433 nan 8.310 nan 0.000 0.475 148 R N 1.596 122.121 120.500 0.042 0.000 2.091 148 R HA -0.142 4.199 4.340 0.000 0.000 0.238 148 R C 1.920 178.254 176.300 0.057 0.000 1.136 148 R CA 2.256 58.384 56.100 0.047 0.000 0.959 148 R CB -1.161 29.155 30.300 0.027 0.000 0.856 148 R HN 0.942 nan 8.270 nan 0.000 0.437 149 N N -1.356 117.371 118.700 0.046 0.000 2.446 149 N HA -0.025 4.715 4.740 0.000 0.000 0.179 149 N C 1.144 176.684 175.510 0.051 0.000 1.054 149 N CA 0.902 53.980 53.050 0.048 0.000 0.905 149 N CB 0.562 39.071 38.487 0.037 0.000 0.973 149 N HN 0.213 nan 8.380 nan 0.000 0.448 150 G N 0.490 109.318 108.800 0.048 0.000 2.316 150 G HA2 -0.275 3.685 3.960 0.000 0.000 0.203 150 G HA3 -0.275 3.685 3.960 0.000 0.000 0.203 150 G C -0.148 174.776 174.900 0.039 0.000 0.999 150 G CA -0.152 44.968 45.100 0.033 0.000 0.649 150 G HN 0.422 nan 8.290 nan 0.000 0.489 151 K N 2.458 122.889 120.400 0.051 0.000 2.484 151 K HA 0.357 4.677 4.320 0.000 0.000 0.280 151 K C 0.804 177.448 176.600 0.072 0.000 1.013 151 K CA 0.841 57.165 56.287 0.062 0.000 1.029 151 K CB 0.131 32.665 32.500 0.056 0.000 0.902 151 K HN 0.430 nan 8.250 nan 0.000 0.481 152 T N 0.489 115.094 114.554 0.086 0.000 2.909 152 T HA 0.094 4.444 4.350 0.000 0.000 0.289 152 T C 1.261 176.030 174.700 0.114 0.000 1.005 152 T CA -0.359 61.807 62.100 0.111 0.000 1.084 152 T CB 1.528 70.468 68.868 0.120 0.000 0.975 152 T HN 0.576 nan 8.240 nan 0.000 0.509 153 S N 1.402 117.196 115.700 0.156 0.000 2.461 153 S HA 0.157 4.627 4.470 0.000 0.000 0.228 153 S C 0.542 175.231 174.600 0.148 0.000 1.005 153 S CA 0.091 58.382 58.200 0.153 0.000 0.942 153 S CB -0.342 62.962 63.200 0.175 0.000 0.776 153 S HN 0.771 nan 8.310 nan 0.000 0.514 154 K N 0.309 120.791 120.400 0.138 0.000 2.512 154 K HA 0.385 4.706 4.320 0.000 0.000 0.263 154 K C -1.294 175.291 176.600 -0.024 0.000 0.966 154 K CA -0.932 55.367 56.287 0.020 0.000 0.851 154 K CB 1.268 33.714 32.500 -0.090 0.000 1.395 154 K HN -0.143 nan 8.250 nan 0.000 0.440 155 K N 2.287 122.662 120.400 -0.041 0.000 2.338 155 K HA 0.206 4.527 4.320 0.000 0.000 0.290 155 K C -0.165 176.408 176.600 -0.044 0.000 1.069 155 K CA -0.171 56.107 56.287 -0.016 0.000 0.941 155 K CB 0.088 32.583 32.500 -0.009 0.000 1.023 155 K HN 0.388 nan 8.250 nan 0.000 0.477 156 I N 4.096 124.675 120.570 0.016 0.000 2.291 156 I HA 0.086 4.256 4.170 0.000 0.000 0.290 156 I C 0.897 177.113 176.117 0.165 0.000 1.050 156 I CA -0.304 61.022 61.300 0.042 0.000 1.245 156 I CB 0.198 38.243 38.000 0.076 0.000 1.405 156 I HN 0.474 nan 8.210 nan 0.000 0.478 157 T N 3.927 118.550 114.554 0.116 0.000 2.924 157 T HA 0.700 5.050 4.350 0.000 0.000 0.291 157 T C -0.048 174.735 174.700 0.138 0.000 1.045 157 T CA -0.760 61.417 62.100 0.128 0.000 1.015 157 T CB 2.125 71.023 68.868 0.051 0.000 1.103 157 T HN 0.269 nan 8.240 nan 0.000 0.496 158 I N 2.579 123.196 120.570 0.078 0.000 2.256 158 I HA 0.314 4.484 4.170 0.000 0.000 0.294 158 I C 1.665 177.782 176.117 0.001 0.000 1.127 158 I CA -0.770 60.529 61.300 -0.001 0.000 1.247 158 I CB 0.513 38.355 38.000 -0.264 0.000 1.460 158 I HN 0.971 nan 8.210 nan 0.000 0.511 159 A N 4.297 127.146 122.820 0.048 0.000 1.902 159 A HA -0.138 4.182 4.320 0.000 0.000 0.217 159 A C 0.773 178.384 177.584 0.045 0.000 1.181 159 A CA 1.565 53.630 52.037 0.047 0.000 0.623 159 A CB -0.117 18.923 19.000 0.066 0.000 0.818 159 A HN 0.671 nan 8.150 nan 0.000 0.443 160 D N -3.486 116.954 120.400 0.066 0.000 2.609 160 D HA 0.517 5.158 4.640 0.000 0.000 0.239 160 D C -1.228 175.050 176.300 -0.037 0.000 1.229 160 D CA 0.193 54.229 54.000 0.061 0.000 0.808 160 D CB 1.832 42.739 40.800 0.179 0.000 1.448 160 D HN 0.586 nan 8.370 nan 0.000 0.433 161 C N 0.521 119.684 119.300 -0.229 0.000 3.307 161 C HA 1.108 5.568 4.460 0.000 0.000 0.333 161 C C 0.073 174.678 174.990 -0.642 0.000 1.291 161 C CA -0.022 58.643 59.018 -0.588 0.000 1.273 161 C CB 1.111 28.757 27.740 -0.156 0.000 1.580 161 C HN 0.863 nan 8.230 nan 0.000 0.481 162 G N 0.405 108.677 108.800 -0.881 0.000 2.341 162 G HA2 0.518 4.479 3.960 0.000 0.000 0.299 162 G HA3 0.518 4.479 3.960 0.000 0.000 0.299 162 G C -2.331 172.568 174.900 -0.002 0.000 1.274 162 G CA -0.442 44.506 45.100 -0.253 0.000 0.853 162 G HN 1.091 nan 8.290 nan 0.000 0.493 163 Q N -0.454 119.445 119.800 0.165 0.000 2.256 163 Q HA 0.674 5.014 4.340 0.000 0.000 0.257 163 Q C 0.248 176.400 176.000 0.254 0.000 0.936 163 Q CA -0.645 55.272 55.803 0.190 0.000 0.903 163 Q CB 1.531 30.325 28.738 0.094 0.000 1.263 163 Q HN 0.440 nan 8.270 nan 0.000 0.440 164 L N 1.428 122.789 121.223 0.230 0.000 2.349 164 L HA 0.308 4.648 4.340 0.000 0.000 0.200 164 L C 0.489 177.407 176.870 0.080 0.000 1.064 164 L CA 0.377 55.302 54.840 0.142 0.000 0.821 164 L CB 0.320 42.450 42.059 0.119 0.000 1.027 164 L HN 0.584 nan 8.230 nan 0.000 0.476 165 E N 0.000 120.247 120.200 0.079 0.000 2.725 165 E HA 0.000 4.350 4.350 0.000 0.000 0.291 165 E CA 0.000 56.432 56.400 0.054 0.000 0.976 165 E CB 0.000 29.725 29.700 0.042 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440