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 2rmb_1_Q 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 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.615 32.600 0.024 0.000 1.302 2 V N 2.583 122.515 119.914 0.030 0.000 2.808 2 V HA 0.235 nan 4.120 nan 0.000 0.308 2 V C -1.792 174.329 176.094 0.044 0.000 1.099 2 V CA -0.195 62.126 62.300 0.035 0.000 0.920 2 V CB 2.758 34.598 31.823 0.028 0.000 1.014 2 V HN 0.284 8.492 8.190 0.030 0.000 0.425 3 N N 4.729 123.463 118.700 0.056 0.000 2.442 3 N HA 0.321 nan 4.740 nan 0.000 0.265 3 N C -1.424 174.112 175.510 0.045 0.000 1.138 3 N CA -1.951 51.137 53.050 0.064 0.000 0.956 3 N CB 0.565 39.110 38.487 0.097 0.000 1.067 3 N HN 0.152 8.567 8.380 0.058 0.000 0.474 4 P HA -0.014 nan 4.420 nan 0.000 0.272 4 P C -1.368 175.955 177.300 0.039 0.000 1.223 4 P CA -0.124 63.001 63.100 0.041 0.000 0.784 4 P CB 0.934 32.661 31.700 0.046 0.000 0.923 5 T N 0.437 115.023 114.554 0.054 0.000 2.812 5 T HA 0.569 nan 4.350 nan 0.000 0.282 5 T C -1.058 173.708 174.700 0.110 0.000 0.990 5 T CA -0.370 61.768 62.100 0.065 0.000 0.960 5 T CB 2.043 70.941 68.868 0.049 0.000 0.948 5 T HN -0.124 8.008 8.240 0.057 0.141 0.438 6 V N 0.773 120.775 119.914 0.146 0.000 3.177 6 V HA 1.220 nan 4.120 nan 0.000 0.319 6 V C -2.050 174.152 176.094 0.180 0.000 1.125 6 V CA -3.768 58.618 62.300 0.143 0.000 1.029 6 V CB 2.570 34.467 31.823 0.124 0.000 1.119 6 V HN 0.525 8.813 8.190 0.164 0.000 0.452 7 F N -3.822 116.198 119.950 0.116 0.000 2.613 7 F HA 1.005 nan 4.527 nan 0.000 0.314 7 F C -2.466 173.536 175.800 0.337 0.000 1.075 7 F CA -3.076 54.967 58.000 0.071 0.000 0.945 7 F CB 3.628 42.652 39.000 0.041 0.000 1.310 7 F HN 0.303 8.447 8.300 -0.259 0.000 0.467 8 F N -1.270 118.839 119.950 0.265 0.000 2.557 8 F HA 0.420 nan 4.527 nan 0.000 0.316 8 F C -1.656 174.326 175.800 0.304 0.000 1.141 8 F CA -2.782 55.365 58.000 0.246 0.000 0.922 8 F CB 3.081 42.304 39.000 0.371 0.000 1.194 8 F HN 0.610 9.151 8.300 0.402 0.000 0.443 9 D N 4.285 124.962 120.400 0.461 0.000 2.274 9 D HA 0.571 nan 4.640 nan 0.000 0.239 9 D C -1.087 175.347 176.300 0.224 0.000 1.104 9 D CA 0.198 54.380 54.000 0.304 0.000 0.840 9 D CB 1.856 42.816 40.800 0.267 0.000 1.100 9 D HN 0.734 9.241 8.370 0.420 0.115 0.477 10 I N 2.790 123.471 120.570 0.185 0.000 2.488 10 I HA 0.662 nan 4.170 nan 0.000 0.299 10 I C -1.604 174.566 176.117 0.088 0.000 0.984 10 I CA -2.154 59.234 61.300 0.147 0.000 1.250 10 I CB 1.069 39.145 38.000 0.126 0.000 1.389 10 I HN 0.828 9.140 8.210 0.170 0.000 0.488 11 A N 5.420 128.278 122.820 0.063 0.000 2.414 11 A HA 0.717 nan 4.320 nan 0.000 0.306 11 A C -2.237 175.330 177.584 -0.028 0.000 1.054 11 A CA -1.434 50.616 52.037 0.022 0.000 0.724 11 A CB 3.352 22.368 19.000 0.028 0.000 1.267 11 A HN 0.788 8.986 8.150 0.080 0.000 0.418 12 V N 1.730 121.594 119.914 -0.085 0.000 2.398 12 V HA 0.309 nan 4.120 nan 0.000 0.286 12 V C -0.332 175.682 176.094 -0.134 0.000 1.026 12 V CA -1.191 60.987 62.300 -0.205 0.000 0.868 12 V CB 0.706 32.303 31.823 -0.376 0.000 0.982 12 V HN 0.595 8.750 8.190 -0.058 0.000 0.443 13 D N 5.896 126.226 120.400 -0.117 0.000 3.027 13 D HA -0.398 nan 4.640 nan 0.000 0.224 13 D C -0.253 176.027 176.300 -0.034 0.000 1.193 13 D CA 2.162 56.124 54.000 -0.065 0.000 0.858 13 D CB -0.244 40.518 40.800 -0.063 0.000 1.104 13 D HN 1.021 9.308 8.370 -0.138 0.000 0.406 14 G N -6.010 102.774 108.800 -0.026 0.000 2.796 14 G HA2 -0.295 nan 3.960 nan 0.000 0.198 14 G HA3 -0.295 nan 3.960 nan 0.000 0.198 14 G C -0.818 174.080 174.900 -0.004 0.000 1.062 14 G CA -0.248 44.846 45.100 -0.009 0.000 0.752 14 G HN 0.076 8.236 8.290 -0.035 0.108 0.487 15 E N 3.532 123.725 120.200 -0.011 0.000 2.351 15 E HA 0.253 nan 4.350 nan 0.000 0.266 15 E C -1.949 174.653 176.600 0.003 0.000 1.031 15 E CA -2.650 53.749 56.400 -0.001 0.000 0.911 15 E CB -0.365 29.334 29.700 -0.002 0.000 0.986 15 E HN -0.434 7.848 8.360 -0.021 0.066 0.446 16 P HA -0.042 nan 4.420 nan 0.000 0.267 16 P C -1.371 175.947 177.300 0.031 0.000 1.209 16 P CA 0.439 63.555 63.100 0.028 0.000 0.763 16 P CB 0.535 32.254 31.700 0.031 0.000 0.816 17 L N 5.169 126.415 121.223 0.038 0.000 2.189 17 L HA 0.303 nan 4.340 nan 0.000 0.199 17 L C -0.208 176.692 176.870 0.049 0.000 1.074 17 L CA 0.187 55.056 54.840 0.048 0.000 0.783 17 L CB 1.292 43.383 42.059 0.053 0.000 0.955 17 L HN 0.494 8.644 8.230 0.041 0.105 0.460 18 G N -4.277 104.558 108.800 0.058 0.000 2.343 18 G HA2 -0.126 nan 3.960 nan 0.000 0.289 18 G HA3 -0.126 nan 3.960 nan 0.000 0.289 18 G C -3.361 171.583 174.900 0.074 0.000 1.295 18 G CA -0.457 44.673 45.100 0.050 0.000 0.869 18 G HN -0.886 7.447 8.290 0.070 0.000 0.522 19 R N -0.999 119.532 120.500 0.052 0.000 2.589 19 R HA 0.868 nan 4.340 nan 0.000 0.293 19 R C -1.167 175.141 176.300 0.013 0.000 0.963 19 R CA -0.806 55.341 56.100 0.078 0.000 0.905 19 R CB 2.342 32.664 30.300 0.036 0.000 1.144 19 R HN 0.123 8.407 8.270 0.022 0.000 0.459 20 V N 5.032 124.941 119.914 -0.009 0.000 2.487 20 V HA 0.569 nan 4.120 nan 0.000 0.298 20 V C -1.461 174.354 176.094 -0.465 0.000 1.028 20 V CA -1.697 60.452 62.300 -0.252 0.000 0.860 20 V CB 1.747 33.386 31.823 -0.308 0.000 0.991 20 V HN 0.704 8.960 8.190 0.110 0.000 0.427 21 S N 3.823 119.233 115.700 -0.484 0.000 2.549 21 S HA 0.955 nan 4.470 nan 0.000 0.297 21 S C -0.912 173.300 174.600 -0.646 0.000 1.115 21 S CA -2.257 55.696 58.200 -0.413 0.000 1.059 21 S CB 2.237 65.358 63.200 -0.131 0.000 1.046 21 S HN 0.481 8.561 8.310 -0.384 0.000 0.506 22 F N -0.425 119.458 119.950 -0.111 0.000 2.556 22 F HA 0.601 nan 4.527 nan 0.000 0.314 22 F C -1.486 174.198 175.800 -0.195 0.000 1.106 22 F CA -1.304 56.577 58.000 -0.199 0.000 0.911 22 F CB 3.826 42.642 39.000 -0.306 0.000 1.190 22 F HN 0.755 9.029 8.300 -0.043 0.000 0.448 23 E N 1.917 122.066 120.200 -0.086 0.000 2.249 23 E HA 0.633 nan 4.350 nan 0.000 0.280 23 E C -1.337 175.012 176.600 -0.419 0.000 1.016 23 E CA -1.433 54.864 56.400 -0.172 0.000 0.830 23 E CB 2.385 31.999 29.700 -0.143 0.000 1.081 23 E HN 0.460 8.751 8.360 -0.115 0.000 0.395 24 L N 4.517 125.570 121.223 -0.283 0.000 2.307 24 L HA 0.433 nan 4.340 nan 0.000 0.284 24 L C -0.042 176.705 176.870 -0.205 0.000 1.023 24 L CA -1.622 53.033 54.840 -0.308 0.000 0.810 24 L CB 1.544 43.586 42.059 -0.028 0.000 1.231 24 L HN 0.494 8.646 8.230 -0.130 0.000 0.423 25 F N 3.632 123.590 119.950 0.014 0.000 2.661 25 F HA 0.109 nan 4.527 nan 0.000 0.356 25 F C -0.074 175.748 175.800 0.037 0.000 1.244 25 F CA -2.274 55.732 58.000 0.011 0.000 1.290 25 F CB -2.730 36.259 39.000 -0.018 0.000 1.677 25 F HN 0.958 8.928 8.300 -0.368 0.109 0.649 26 A N 4.645 127.572 122.820 0.178 0.000 2.015 26 A HA -0.275 nan 4.320 nan 0.000 0.219 26 A C 0.832 178.476 177.584 0.100 0.000 1.163 26 A CA 2.635 54.743 52.037 0.119 0.000 0.646 26 A CB -0.651 18.399 19.000 0.083 0.000 0.806 26 A HN 0.061 8.409 8.150 0.160 -0.103 0.448 27 D N -3.200 117.265 120.400 0.107 0.000 2.310 27 D HA -0.209 nan 4.640 nan 0.000 0.212 27 D C 0.899 177.230 176.300 0.052 0.000 0.965 27 D CA 1.740 55.780 54.000 0.067 0.000 0.879 27 D CB -0.029 40.805 40.800 0.057 0.000 0.921 27 D HN -0.328 8.334 8.370 0.138 -0.210 0.510 28 K N -1.909 118.539 120.400 0.079 0.000 2.286 28 K HA 0.126 nan 4.320 nan 0.000 0.203 28 K C 0.413 177.049 176.600 0.061 0.000 1.078 28 K CA 0.358 56.677 56.287 0.052 0.000 0.957 28 K CB 2.371 34.897 32.500 0.043 0.000 1.018 28 K HN -0.512 7.656 8.250 0.132 0.161 0.484 29 V N -3.700 116.276 119.914 0.104 0.000 2.320 29 V HA 0.614 nan 4.120 nan 0.000 0.257 29 V C -1.705 174.444 176.094 0.092 0.000 0.996 29 V CA -3.312 59.044 62.300 0.092 0.000 0.928 29 V CB -1.071 30.830 31.823 0.130 0.000 1.169 29 V HN 0.101 8.380 8.190 0.148 0.000 0.475 30 P HA -0.147 nan 4.420 nan 0.000 0.217 30 P C 1.201 178.527 177.300 0.044 0.000 1.150 30 P CA 2.921 66.052 63.100 0.052 0.000 0.832 30 P CB 0.264 31.983 31.700 0.031 0.000 0.787 31 K N -1.920 118.490 120.400 0.018 0.000 2.062 31 K HA -0.189 nan 4.320 nan 0.000 0.205 31 K C 2.595 179.229 176.600 0.056 0.000 1.051 31 K CA 3.468 59.745 56.287 -0.017 0.000 0.941 31 K CB 0.075 32.469 32.500 -0.176 0.000 0.719 31 K HN -0.336 8.399 8.250 0.015 -0.476 0.440 32 T N 2.034 116.655 114.554 0.111 0.000 2.821 32 T HA -0.220 nan 4.350 nan 0.000 0.267 32 T C 1.788 176.463 174.700 -0.042 0.000 1.046 32 T CA 4.488 66.660 62.100 0.120 0.000 1.139 32 T CB -0.466 68.474 68.868 0.120 0.000 0.871 32 T HN 0.053 8.721 8.240 0.107 -0.363 0.454 33 A N 0.783 123.636 122.820 0.056 0.000 1.929 33 A HA -0.150 nan 4.320 nan 0.000 0.216 33 A C 1.602 179.237 177.584 0.085 0.000 1.176 33 A CA 3.112 55.215 52.037 0.110 0.000 0.628 33 A CB -0.719 18.361 19.000 0.133 0.000 0.816 33 A HN 0.244 8.448 8.150 0.089 0.000 0.444 34 E N -0.932 119.300 120.200 0.052 0.000 2.110 34 E HA -0.345 nan 4.350 nan 0.000 0.193 34 E C 1.990 178.551 176.600 -0.065 0.000 0.988 34 E CA 2.355 58.763 56.400 0.014 0.000 0.804 34 E CB -0.280 29.445 29.700 0.042 0.000 0.745 34 E HN 0.066 8.462 8.360 0.060 0.000 0.458 35 N N -0.209 118.432 118.700 -0.098 0.000 2.120 35 N HA -0.287 nan 4.740 nan 0.000 0.188 35 N C 1.891 177.342 175.510 -0.097 0.000 1.024 35 N CA 3.292 56.205 53.050 -0.229 0.000 0.852 35 N CB -0.006 38.336 38.487 -0.242 0.000 1.003 35 N HN -0.349 8.015 8.380 -0.027 0.000 0.424 36 F N 0.762 120.620 119.950 -0.152 0.000 2.186 36 F HA -0.243 nan 4.527 nan 0.000 0.299 36 F C 1.555 177.330 175.800 -0.041 0.000 1.090 36 F CA 3.348 61.316 58.000 -0.053 0.000 1.307 36 F CB 0.385 39.372 39.000 -0.022 0.000 1.019 36 F HN -0.597 7.759 8.300 0.094 0.000 0.489 37 R N -0.057 120.499 120.500 0.094 0.000 2.070 37 R HA -0.476 nan 4.340 nan 0.000 0.233 37 R C 1.948 178.160 176.300 -0.146 0.000 1.137 37 R CA 3.767 59.867 56.100 -0.000 0.000 0.945 37 R CB -0.078 30.235 30.300 0.022 0.000 0.845 37 R HN 0.144 8.498 8.270 0.139 0.000 0.430 38 A N -1.021 121.681 122.820 -0.196 0.000 1.933 38 A HA -0.201 nan 4.320 nan 0.000 0.218 38 A C 2.414 179.747 177.584 -0.419 0.000 1.175 38 A CA 3.008 54.872 52.037 -0.287 0.000 0.628 38 A CB -0.721 18.092 19.000 -0.312 0.000 0.814 38 A HN 0.112 8.165 8.150 -0.162 0.000 0.444 39 L N -3.400 117.518 121.223 -0.509 0.000 2.201 39 L HA -0.383 nan 4.340 nan 0.000 0.212 39 L C 2.249 178.703 176.870 -0.693 0.000 1.105 39 L CA 2.724 57.105 54.840 -0.764 0.000 0.775 39 L CB -0.488 40.937 42.059 -1.058 0.000 0.913 39 L HN 0.136 8.109 8.230 -0.429 0.000 0.440 40 S N -0.814 114.623 115.700 -0.438 0.000 2.371 40 S HA -0.284 nan 4.470 nan 0.000 0.224 40 S C 1.093 175.556 174.600 -0.229 0.000 1.029 40 S CA 3.764 61.838 58.200 -0.210 0.000 0.978 40 S CB -0.004 63.113 63.200 -0.138 0.000 0.833 40 S HN -0.076 7.883 8.310 -0.417 0.102 0.466 41 T N -5.309 109.105 114.554 -0.233 0.000 2.942 41 T HA 0.080 nan 4.350 nan 0.000 0.265 41 T C 1.768 176.336 174.700 -0.220 0.000 1.062 41 T CA 0.924 62.909 62.100 -0.192 0.000 1.139 41 T CB 0.524 69.299 68.868 -0.155 0.000 0.883 41 T HN -0.388 7.707 8.240 -0.242 0.000 0.468 42 G N 1.710 110.323 108.800 -0.312 0.000 2.157 42 G HA2 -0.291 nan 3.960 nan 0.000 0.248 42 G HA3 -0.291 nan 3.960 nan 0.000 0.248 42 G C 0.700 175.405 174.900 -0.326 0.000 0.979 42 G CA 0.465 45.358 45.100 -0.345 0.000 0.650 42 G HN 0.122 8.196 8.290 -0.360 0.000 0.529 43 E N 0.657 120.682 120.200 -0.292 0.000 2.267 43 E HA -0.255 nan 4.350 nan 0.000 0.197 43 E C 0.729 177.160 176.600 -0.281 0.000 0.998 43 E CA 2.245 58.501 56.400 -0.239 0.000 0.830 43 E CB -0.449 29.134 29.700 -0.195 0.000 0.751 43 E HN -0.358 7.775 8.360 -0.286 0.055 0.491 44 K N -2.897 117.237 120.400 -0.444 0.000 2.417 44 K HA 0.081 nan 4.320 nan 0.000 0.196 44 K C 0.367 176.710 176.600 -0.427 0.000 1.023 44 K CA -0.909 55.098 56.287 -0.466 0.000 1.122 44 K CB -0.316 31.773 32.500 -0.685 0.000 0.850 44 K HN -0.321 7.554 8.250 -0.557 0.040 0.521 45 G N -0.885 107.704 108.800 -0.352 0.000 2.232 45 G HA2 -0.309 nan 3.960 nan 0.000 0.226 45 G HA3 -0.309 nan 3.960 nan 0.000 0.226 45 G C -1.026 173.833 174.900 -0.068 0.000 0.996 45 G CA 0.342 45.358 45.100 -0.140 0.000 0.626 45 G HN 0.058 7.940 8.290 -0.371 0.185 0.509 46 F N -3.378 116.431 119.950 -0.236 0.000 2.640 46 F HA 0.573 nan 4.527 nan 0.000 0.324 46 F C -1.884 173.549 175.800 -0.612 0.000 1.077 46 F CA -2.530 55.252 58.000 -0.363 0.000 0.965 46 F CB 1.396 40.230 39.000 -0.276 0.000 1.351 46 F HN -0.725 6.955 8.300 -0.924 0.066 0.487 47 G N -2.250 106.053 108.800 -0.828 0.000 2.323 47 G HA2 -0.098 nan 3.960 nan 0.000 0.291 47 G HA3 -0.098 nan 3.960 nan 0.000 0.291 47 G C -1.605 172.769 174.900 -0.877 0.000 1.278 47 G CA 0.208 44.719 45.100 -0.982 0.000 0.860 47 G HN -0.543 7.202 8.290 -0.907 0.000 0.504 48 Y N -2.307 117.737 120.300 -0.427 0.000 2.517 48 Y HA -0.064 nan 4.550 nan 0.000 0.281 48 Y C 0.760 176.524 175.900 -0.227 0.000 1.125 48 Y CA -0.269 57.672 58.100 -0.265 0.000 1.283 48 Y CB 0.900 39.171 38.460 -0.315 0.000 1.042 48 Y HN 0.037 7.981 8.280 -0.560 0.000 0.547 49 K N 0.343 120.693 120.400 -0.084 0.000 2.511 49 K HA -0.402 nan 4.320 nan 0.000 0.280 49 K C 0.905 177.500 176.600 -0.010 0.000 1.008 49 K CA 2.245 58.495 56.287 -0.063 0.000 1.050 49 K CB -0.173 32.283 32.500 -0.073 0.000 0.889 49 K HN -0.416 7.741 8.250 -0.154 0.000 0.484 50 G N 5.302 114.107 108.800 0.008 0.000 2.179 50 G HA2 -0.305 nan 3.960 nan 0.000 0.260 50 G HA3 -0.305 nan 3.960 nan 0.000 0.260 50 G C -0.233 174.724 174.900 0.095 0.000 0.977 50 G CA 0.191 45.317 45.100 0.043 0.000 0.641 50 G HN 0.510 8.795 8.290 -0.009 0.000 0.533 51 S N 0.804 116.569 115.700 0.108 0.000 2.707 51 S HA 0.381 nan 4.470 nan 0.000 0.276 51 S C -0.898 173.752 174.600 0.084 0.000 1.179 51 S CA -0.946 57.358 58.200 0.174 0.000 0.992 51 S CB 2.275 65.588 63.200 0.189 0.000 1.030 51 S HN -0.158 8.129 8.310 0.057 0.057 0.554 52 C N -3.606 115.753 119.300 0.099 0.000 2.719 52 C HA 0.911 nan 4.460 nan 0.000 0.327 52 C C -0.355 174.612 174.990 -0.039 0.000 1.238 52 C CA -2.968 56.104 59.018 0.089 0.000 1.727 52 C CB 3.418 31.249 27.740 0.151 0.000 2.256 52 C HN 0.116 8.441 8.230 0.157 0.000 0.489 53 F N 1.771 121.762 119.950 0.068 0.000 2.434 53 F HA 0.051 nan 4.527 nan 0.000 0.358 53 F C 0.398 176.222 175.800 0.040 0.000 1.136 53 F CA 0.128 58.140 58.000 0.019 0.000 1.157 53 F CB -0.277 38.729 39.000 0.011 0.000 1.167 53 F HN 0.330 8.898 8.300 0.446 0.000 0.539 54 H N 2.655 121.752 119.070 0.045 0.000 2.551 54 H HA 0.077 nan 4.556 nan 0.000 0.266 54 H C -0.594 174.770 175.328 0.060 0.000 0.964 54 H CA -0.050 56.027 56.048 0.049 0.000 1.180 54 H CB 0.932 30.698 29.762 0.005 0.000 1.408 54 H HN -0.166 8.114 8.280 -0.000 0.000 0.563 55 R N -0.269 120.076 120.500 -0.258 0.000 2.549 55 R HA 0.220 nan 4.340 nan 0.000 0.291 55 R C -2.717 173.529 176.300 -0.090 0.000 1.164 55 R CA 0.024 56.021 56.100 -0.172 0.000 0.973 55 R CB 2.675 32.785 30.300 -0.316 0.000 1.210 55 R HN -0.929 7.141 8.270 -0.259 0.045 0.422 56 I N 7.542 128.113 120.570 0.003 0.000 2.439 56 I HA 0.561 nan 4.170 nan 0.000 0.285 56 I C -1.963 174.180 176.117 0.044 0.000 1.021 56 I CA -0.769 60.544 61.300 0.022 0.000 1.091 56 I CB 3.312 41.352 38.000 0.066 0.000 1.242 56 I HN 0.670 8.802 8.210 0.029 0.095 0.439 57 I N 6.792 127.393 120.570 0.052 0.000 2.354 57 I HA 0.391 nan 4.170 nan 0.000 0.286 57 I C -2.411 173.790 176.117 0.139 0.000 1.007 57 I CA -3.494 57.887 61.300 0.135 0.000 1.167 57 I CB 1.855 40.034 38.000 0.298 0.000 1.320 57 I HN 0.645 8.851 8.210 -0.006 0.000 0.458 58 P HA -0.213 nan 4.420 nan 0.000 0.264 58 P C -0.257 177.115 177.300 0.119 0.000 1.183 58 P CA 1.302 64.450 63.100 0.080 0.000 0.763 58 P CB -0.292 31.434 31.700 0.043 0.000 0.807 59 G N 2.002 110.871 108.800 0.115 0.000 2.184 59 G HA2 -0.410 nan 3.960 nan 0.000 0.264 59 G HA3 -0.410 nan 3.960 nan 0.000 0.264 59 G C -1.120 173.934 174.900 0.257 0.000 0.975 59 G CA 0.710 45.896 45.100 0.144 0.000 0.642 59 G HN 0.382 9.245 8.290 0.087 -0.521 0.536 60 F N 0.918 120.913 119.950 0.073 0.000 2.102 60 F HA 0.556 nan 4.527 nan 0.000 0.245 60 F C -2.273 173.576 175.800 0.081 0.000 1.049 60 F CA -0.288 57.769 58.000 0.095 0.000 1.227 60 F CB 2.108 41.161 39.000 0.089 0.000 1.527 60 F HN -0.373 8.009 8.300 0.242 0.063 0.624 61 M N -7.314 112.107 119.600 -0.299 0.000 2.790 61 M HA 0.335 nan 4.480 nan 0.000 0.272 61 M C -2.798 173.397 176.300 -0.175 0.000 1.168 61 M CA -0.753 54.360 55.300 -0.311 0.000 0.829 61 M CB 2.974 35.209 32.600 -0.609 0.000 1.675 61 M HN -0.142 8.072 8.290 -0.128 0.000 0.505 62 C N 0.138 119.417 119.300 -0.035 0.000 2.298 62 C HA 0.707 nan 4.460 nan 0.000 0.323 62 C C -1.337 173.723 174.990 0.116 0.000 1.284 62 C CA -1.043 58.008 59.018 0.054 0.000 1.577 62 C CB 0.050 27.807 27.740 0.029 0.000 2.249 62 C HN 0.536 8.779 8.230 0.023 0.000 0.497 63 Q N 5.455 125.248 119.800 -0.011 0.000 2.282 63 Q HA 0.815 nan 4.340 nan 0.000 0.260 63 Q C -1.557 174.198 176.000 -0.409 0.000 0.964 63 Q CA -1.444 54.224 55.803 -0.224 0.000 0.880 63 Q CB 3.362 31.892 28.738 -0.346 0.000 1.286 63 Q HN 0.724 8.970 8.270 -0.040 0.000 0.445 64 G N 1.674 110.016 108.800 -0.762 0.000 2.947 64 G HA2 0.480 nan 3.960 nan 0.000 0.293 64 G HA3 0.480 nan 3.960 nan 0.000 0.293 64 G C -1.677 172.891 174.900 -0.553 0.000 1.243 64 G CA -0.525 44.053 45.100 -0.871 0.000 0.802 64 G HN 0.513 8.260 8.290 -0.905 0.000 0.560 65 G N -2.173 106.467 108.800 -0.266 0.000 2.199 65 G HA2 -0.418 nan 3.960 nan 0.000 0.254 65 G HA3 -0.418 nan 3.960 nan 0.000 0.254 65 G C -1.056 173.978 174.900 0.224 0.000 0.982 65 G CA 0.564 45.834 45.100 0.282 0.000 0.632 65 G HN 0.347 8.410 8.290 -0.378 0.000 0.529 66 D N 1.288 121.670 120.400 -0.029 0.000 2.483 66 D HA 0.106 nan 4.640 nan 0.000 0.220 66 D C 0.170 176.259 176.300 -0.352 0.000 1.173 66 D CA -1.691 52.157 54.000 -0.253 0.000 0.964 66 D CB -1.274 39.299 40.800 -0.378 0.000 1.046 66 D HN -0.112 8.171 8.370 -0.039 0.064 0.517 67 F N 0.744 120.580 119.950 -0.190 0.000 2.797 67 F HA 0.272 nan 4.527 nan 0.000 0.302 67 F C 0.047 175.624 175.800 -0.370 0.000 1.130 67 F CA -0.071 57.765 58.000 -0.274 0.000 1.387 67 F CB -0.249 38.746 39.000 -0.008 0.000 1.107 67 F HN -0.552 7.412 8.300 -0.508 0.031 0.577 68 T N -3.676 110.575 114.554 -0.505 0.000 3.046 68 T HA 0.140 nan 4.350 nan 0.000 0.242 68 T C 1.428 176.027 174.700 -0.167 0.000 1.018 68 T CA 1.542 63.490 62.100 -0.253 0.000 1.131 68 T CB 0.339 69.029 68.868 -0.296 0.000 0.904 68 T HN -0.195 7.807 8.240 -0.653 -0.154 0.459 69 R N -1.757 118.593 120.500 -0.250 0.000 2.373 69 R HA 0.287 nan 4.340 nan 0.000 0.221 69 R C -0.239 176.025 176.300 -0.060 0.000 0.893 69 R CA -0.992 55.048 56.100 -0.101 0.000 1.049 69 R CB 1.306 31.531 30.300 -0.124 0.000 1.119 69 R HN -0.331 8.073 8.270 -0.351 -0.345 0.535 70 H N -3.571 115.428 119.070 -0.119 0.000 3.366 70 H HA -0.245 nan 4.556 nan 0.000 0.233 70 H C -0.472 174.747 175.328 -0.182 0.000 1.102 70 H CA 1.988 57.971 56.048 -0.108 0.000 1.184 70 H CB -1.318 28.421 29.762 -0.039 0.000 1.216 70 H HN -0.332 7.908 8.280 -0.550 -0.290 0.317 71 N N -3.490 115.058 118.700 -0.253 0.000 2.118 71 N HA 0.043 nan 4.740 nan 0.000 0.226 71 N C -0.015 175.203 175.510 -0.486 0.000 1.305 71 N CA -0.209 52.678 53.050 -0.272 0.000 0.890 71 N CB 2.241 40.676 38.487 -0.086 0.000 1.118 71 N HN -0.376 7.994 8.380 -0.275 -0.155 0.511 72 G N -1.146 107.232 108.800 -0.703 0.000 2.231 72 G HA2 -0.247 nan 3.960 nan 0.000 0.206 72 G HA3 -0.247 nan 3.960 nan 0.000 0.206 72 G C 0.065 174.857 174.900 -0.180 0.000 0.996 72 G CA 0.401 45.235 45.100 -0.443 0.000 0.645 72 G HN 0.280 8.524 8.290 -0.644 -0.341 0.498 73 T N -2.366 112.084 114.554 -0.174 0.000 3.086 73 T HA 0.248 nan 4.350 nan 0.000 0.250 73 T C 0.228 174.851 174.700 -0.128 0.000 1.074 73 T CA -0.520 61.514 62.100 -0.109 0.000 0.988 73 T CB 0.676 69.497 68.868 -0.078 0.000 0.988 73 T HN -0.198 8.225 8.240 -0.212 -0.310 0.530 74 G N 1.488 110.174 108.800 -0.191 0.000 3.212 74 G HA2 0.462 nan 3.960 nan 0.000 0.188 74 G HA3 0.462 nan 3.960 nan 0.000 0.188 74 G C -1.482 173.248 174.900 -0.284 0.000 1.254 74 G CA -1.174 43.790 45.100 -0.227 0.000 0.957 74 G HN -0.550 7.921 8.290 -0.234 -0.322 0.596 75 G N -1.910 106.615 108.800 -0.458 0.000 2.612 75 G HA2 -0.190 nan 3.960 nan 0.000 0.686 75 G HA3 -0.190 nan 3.960 nan 0.000 0.686 75 G C -2.463 172.174 174.900 -0.438 0.000 1.274 75 G CA -0.469 44.220 45.100 -0.685 0.000 0.849 75 G HN -0.298 7.724 8.290 -0.447 0.000 0.595 76 K N -2.051 118.136 120.400 -0.355 0.000 2.575 76 K HA 0.549 nan 4.320 nan 0.000 0.279 76 K C -1.670 175.028 176.600 0.163 0.000 0.969 76 K CA -1.252 54.992 56.287 -0.072 0.000 0.868 76 K CB 3.334 35.734 32.500 -0.165 0.000 1.457 76 K HN -0.219 7.759 8.250 -0.453 0.000 0.426 77 S N -1.209 114.601 115.700 0.184 0.000 2.722 77 S HA 0.536 nan 4.470 nan 0.000 0.292 77 S C 1.850 176.521 174.600 0.118 0.000 1.135 77 S CA -1.297 57.010 58.200 0.178 0.000 1.003 77 S CB 3.490 66.833 63.200 0.239 0.000 1.067 77 S HN 0.396 8.792 8.310 0.144 0.000 0.546 78 I N -5.075 115.406 120.570 -0.149 0.000 3.176 78 I HA -0.074 nan 4.170 nan 0.000 0.275 78 I C -0.325 175.615 176.117 -0.294 0.000 1.298 78 I CA 2.180 63.373 61.300 -0.177 0.000 1.445 78 I CB -0.362 37.351 38.000 -0.478 0.000 1.075 78 I HN 0.437 8.781 8.210 -0.331 -0.333 0.482 79 Y N -1.400 118.885 120.300 -0.025 0.000 2.462 79 Y HA 0.088 nan 4.550 nan 0.000 0.261 79 Y C 0.005 175.923 175.900 0.030 0.000 1.146 79 Y CA -0.837 57.238 58.100 -0.042 0.000 1.283 79 Y CB 0.437 38.809 38.460 -0.146 0.000 1.090 79 Y HN -0.728 7.255 8.280 -0.383 0.068 0.526 80 G N -2.325 106.563 108.800 0.146 0.000 2.302 80 G HA2 -0.109 nan 3.960 nan 0.000 0.276 80 G HA3 -0.109 nan 3.960 nan 0.000 0.276 80 G C -0.364 174.597 174.900 0.101 0.000 1.316 80 G CA -0.512 44.653 45.100 0.108 0.000 0.988 80 G HN -0.755 7.444 8.290 0.109 0.157 0.479 81 E N 0.963 121.204 120.200 0.069 0.000 2.049 81 E HA -0.273 nan 4.350 nan 0.000 0.198 81 E C -0.546 176.109 176.600 0.091 0.000 1.007 81 E CA 2.545 58.971 56.400 0.044 0.000 0.809 81 E CB 0.116 29.833 29.700 0.027 0.000 0.749 81 E HN 0.480 8.877 8.360 0.062 0.000 0.450 82 K N -4.646 115.837 120.400 0.138 0.000 2.536 82 K HA 0.360 nan 4.320 nan 0.000 0.269 82 K C -1.574 175.193 176.600 0.280 0.000 0.965 82 K CA -1.552 54.830 56.287 0.158 0.000 0.860 82 K CB 3.444 35.982 32.500 0.062 0.000 1.423 82 K HN -0.845 7.490 8.250 0.141 0.000 0.438 83 F N -2.444 117.557 119.950 0.085 0.000 2.613 83 F HA 0.402 nan 4.527 nan 0.000 0.314 83 F C -1.483 174.333 175.800 0.028 0.000 1.075 83 F CA -1.558 56.481 58.000 0.065 0.000 0.945 83 F CB 2.824 41.899 39.000 0.125 0.000 1.310 83 F HN 0.733 8.935 8.300 0.004 0.101 0.467 84 E N -0.489 119.756 120.200 0.075 0.000 2.492 84 E HA -0.261 nan 4.350 nan 0.000 0.266 84 E C -0.272 176.231 176.600 -0.162 0.000 1.047 84 E CA 0.982 57.364 56.400 -0.028 0.000 0.968 84 E CB 0.052 29.767 29.700 0.025 0.000 0.960 84 E HN 0.223 8.713 8.360 0.217 0.000 0.452 85 D N 3.206 123.509 120.400 -0.162 0.000 2.343 85 D HA -0.037 nan 4.640 nan 0.000 0.255 85 D C -0.280 175.856 176.300 -0.273 0.000 1.187 85 D CA 0.967 54.809 54.000 -0.263 0.000 0.875 85 D CB 0.605 41.257 40.800 -0.248 0.000 1.136 85 D HN -0.109 8.546 8.370 -0.096 -0.342 0.469 86 E N 6.046 126.118 120.200 -0.213 0.000 2.031 86 E HA -0.356 nan 4.350 nan 0.000 0.193 86 E C -1.065 175.405 176.600 -0.217 0.000 0.994 86 E CA 2.391 58.712 56.400 -0.132 0.000 0.800 86 E CB 0.616 30.295 29.700 -0.035 0.000 0.752 86 E HN 0.696 8.948 8.360 -0.179 0.000 0.447 87 N N -6.519 111.960 118.700 -0.369 0.000 3.355 87 N HA -0.058 nan 4.740 nan 0.000 0.238 87 N C -1.705 173.474 175.510 -0.552 0.000 1.466 87 N CA -0.377 52.455 53.050 -0.364 0.000 0.882 87 N CB 0.915 39.328 38.487 -0.124 0.000 1.406 87 N HN -0.633 7.489 8.380 -0.429 0.000 0.500 88 F N -2.801 117.167 119.950 0.031 0.000 2.831 88 F HA 0.429 nan 4.527 nan 0.000 0.355 88 F C 0.033 175.845 175.800 0.020 0.000 1.341 88 F CA -1.682 56.338 58.000 0.033 0.000 1.201 88 F CB -0.687 38.337 39.000 0.039 0.000 1.058 88 F HN 0.365 8.685 8.300 0.034 0.000 0.514 89 I N 1.952 122.578 120.570 0.092 0.000 2.142 89 I HA -0.369 nan 4.170 nan 0.000 0.240 89 I C 0.408 176.548 176.117 0.038 0.000 1.078 89 I CA 4.386 65.718 61.300 0.052 0.000 1.343 89 I CB 0.202 38.208 38.000 0.010 0.000 1.046 89 I HN -0.098 8.409 8.210 0.034 -0.276 0.405 90 L N -3.047 118.189 121.223 0.022 0.000 2.456 90 L HA 0.021 nan 4.340 nan 0.000 0.257 90 L C -0.829 176.034 176.870 -0.011 0.000 1.162 90 L CA 0.054 54.878 54.840 -0.027 0.000 0.808 90 L CB 0.427 42.455 42.059 -0.052 0.000 1.136 90 L HN -0.229 8.023 8.230 0.036 0.000 0.466 91 K N -2.079 118.293 120.400 -0.046 0.000 2.352 91 K HA 0.352 nan 4.320 nan 0.000 0.240 91 K C -1.029 175.523 176.600 -0.080 0.000 1.017 91 K CA -2.146 54.132 56.287 -0.014 0.000 0.851 91 K CB 2.183 34.704 32.500 0.035 0.000 1.261 91 K HN -0.196 8.014 8.250 -0.066 0.000 0.451 92 H N 2.005 121.077 119.070 0.004 0.000 2.882 92 H HA 0.181 nan 4.556 nan 0.000 0.258 92 H C 0.492 175.809 175.328 -0.019 0.000 1.579 92 H CA -0.197 55.838 56.048 -0.022 0.000 1.340 92 H CB -1.374 28.358 29.762 -0.051 0.000 1.645 92 H HN 0.322 9.207 8.280 0.232 -0.465 0.541 93 T N -1.128 113.458 114.554 0.054 0.000 3.043 93 T HA 0.022 nan 4.350 nan 0.000 0.263 93 T C -0.134 174.594 174.700 0.047 0.000 1.094 93 T CA 0.712 62.837 62.100 0.041 0.000 1.127 93 T CB 0.384 69.259 68.868 0.011 0.000 0.905 93 T HN -0.117 8.108 8.240 0.011 0.022 0.490 94 G N 0.560 109.391 108.800 0.052 0.000 2.340 94 G HA2 0.190 nan 3.960 nan 0.000 0.299 94 G HA3 0.190 nan 3.960 nan 0.000 0.299 94 G C -3.547 171.386 174.900 0.056 0.000 1.291 94 G CA -0.631 44.501 45.100 0.054 0.000 0.841 94 G HN -0.700 7.622 8.290 0.054 0.000 0.500 95 P HA -0.108 nan 4.420 nan 0.000 0.268 95 P C -0.124 177.201 177.300 0.042 0.000 1.208 95 P CA 0.024 63.157 63.100 0.055 0.000 0.777 95 P CB -0.081 31.650 31.700 0.051 0.000 0.875 96 G N 0.651 109.477 108.800 0.043 0.000 2.212 96 G HA2 -0.415 nan 3.960 nan 0.000 0.266 96 G HA3 -0.415 nan 3.960 nan 0.000 0.266 96 G C 0.023 174.924 174.900 0.002 0.000 0.978 96 G CA 0.253 45.376 45.100 0.038 0.000 0.632 96 G HN 0.636 8.958 8.290 0.053 0.000 0.537 97 I N 2.135 122.693 120.570 -0.021 0.000 2.692 97 I HA 0.055 nan 4.170 nan 0.000 0.284 97 I C -1.517 174.461 176.117 -0.231 0.000 1.159 97 I CA -0.218 61.019 61.300 -0.104 0.000 1.423 97 I CB -0.399 37.562 38.000 -0.065 0.000 1.380 97 I HN -0.789 7.342 8.210 0.010 0.086 0.580 98 L N 7.694 128.644 121.223 -0.455 0.000 2.322 98 L HA 0.712 nan 4.340 nan 0.000 0.281 98 L C -2.243 174.064 176.870 -0.940 0.000 1.014 98 L CA -1.251 53.149 54.840 -0.733 0.000 0.815 98 L CB 2.934 44.376 42.059 -1.028 0.000 1.247 98 L HN 0.228 8.187 8.230 -0.452 0.000 0.421 99 S N 4.247 119.462 115.700 -0.808 0.000 2.579 99 S HA 0.678 nan 4.470 nan 0.000 0.272 99 S C -1.920 172.647 174.600 -0.056 0.000 1.141 99 S CA -1.503 56.393 58.200 -0.507 0.000 0.843 99 S CB 2.330 65.075 63.200 -0.758 0.000 1.122 99 S HN 0.573 8.421 8.310 -0.769 0.000 0.468 100 M N 2.885 122.710 119.600 0.374 0.000 2.162 100 M HA 0.205 nan 4.480 nan 0.000 0.356 100 M C -0.819 175.863 176.300 0.636 0.000 1.303 100 M CA -2.490 53.082 55.300 0.453 0.000 1.116 100 M CB -0.587 32.174 32.600 0.268 0.000 1.632 100 M HN 0.471 9.000 8.290 0.398 0.000 0.469 101 A N 4.498 127.676 122.820 0.597 0.000 2.313 101 A HA 0.007 nan 4.320 nan 0.000 0.261 101 A C -2.508 175.301 177.584 0.375 0.000 1.090 101 A CA 0.317 52.669 52.037 0.526 0.000 0.807 101 A CB 0.780 19.974 19.000 0.323 0.000 1.055 101 A HN 0.041 8.390 8.150 0.512 0.108 0.492 102 N N -3.077 115.813 118.700 0.318 0.000 3.179 102 N HA 0.047 nan 4.740 nan 0.000 0.250 102 N C -1.796 173.790 175.510 0.127 0.000 1.507 102 N CA -0.359 52.788 53.050 0.161 0.000 0.883 102 N CB 2.161 40.694 38.487 0.077 0.000 1.435 102 N HN -0.585 8.011 8.380 0.360 0.000 0.532 103 A N -0.974 121.886 122.820 0.067 0.000 2.985 103 A HA 0.360 nan 4.320 nan 0.000 0.303 103 A C -0.956 176.648 177.584 0.034 0.000 1.048 103 A CA -0.553 51.516 52.037 0.054 0.000 1.016 103 A CB -0.118 18.903 19.000 0.036 0.000 1.118 103 A HN 0.178 8.354 8.150 0.044 0.000 0.529 104 G N 0.053 108.869 108.800 0.028 0.000 2.462 104 G HA2 -0.180 nan 3.960 nan 0.000 0.685 104 G HA3 -0.180 nan 3.960 nan 0.000 0.685 104 G C -3.325 171.575 174.900 -0.001 0.000 1.295 104 G CA -0.565 44.541 45.100 0.011 0.000 0.941 104 G HN -0.533 7.974 8.290 0.033 -0.197 0.554 105 P HA -0.065 nan 4.420 nan 0.000 0.271 105 P C -1.176 176.130 177.300 0.010 0.000 1.216 105 P CA -0.026 63.090 63.100 0.026 0.000 0.771 105 P CB -0.280 31.444 31.700 0.041 0.000 0.864 106 N N 0.889 119.585 118.700 -0.006 0.000 2.758 106 N HA -0.421 nan 4.740 nan 0.000 0.248 106 N C -0.527 174.946 175.510 -0.062 0.000 1.076 106 N CA 1.123 54.143 53.050 -0.049 0.000 0.696 106 N CB -1.855 36.624 38.487 -0.013 0.000 0.979 106 N HN 0.389 9.117 8.380 0.013 -0.340 0.550 107 T N -7.916 106.591 114.554 -0.078 0.000 3.380 107 T HA 0.157 nan 4.350 nan 0.000 0.289 107 T C 0.017 174.662 174.700 -0.091 0.000 1.012 107 T CA -1.266 60.803 62.100 -0.053 0.000 0.944 107 T CB 0.600 69.461 68.868 -0.012 0.000 1.172 107 T HN -0.058 8.134 8.240 -0.080 0.000 0.502 108 N N 2.631 121.170 118.700 -0.268 0.000 2.492 108 N HA 0.032 nan 4.740 nan 0.000 0.262 108 N C -0.440 175.002 175.510 -0.113 0.000 1.202 108 N CA 1.705 54.536 53.050 -0.364 0.000 0.926 108 N CB 1.188 39.023 38.487 -1.086 0.000 1.078 108 N HN -0.486 7.678 8.380 -0.360 0.000 0.454 109 G N 1.324 110.186 108.800 0.104 0.000 2.581 109 G HA2 0.289 nan 3.960 nan 0.000 0.194 109 G HA3 0.289 nan 3.960 nan 0.000 0.194 109 G C -1.669 173.418 174.900 0.312 0.000 1.814 109 G CA 0.450 45.681 45.100 0.218 0.000 0.745 109 G HN 0.520 8.874 8.290 0.107 0.000 0.802 110 S N -1.690 114.168 115.700 0.263 0.000 2.679 110 S HA 0.060 nan 4.470 nan 0.000 0.258 110 S C 0.198 175.141 174.600 0.571 0.000 1.068 110 S CA 0.035 58.500 58.200 0.441 0.000 1.115 110 S CB 2.051 65.529 63.200 0.463 0.000 1.078 110 S HN 0.057 8.461 8.310 0.156 0.000 0.603 111 Q N 1.917 121.932 119.800 0.359 0.000 2.352 111 Q HA 0.168 nan 4.340 nan 0.000 0.260 111 Q C -0.706 175.561 176.000 0.444 0.000 0.976 111 Q CA 0.769 56.767 55.803 0.325 0.000 0.881 111 Q CB 1.086 29.931 28.738 0.178 0.000 1.235 111 Q HN -0.130 8.278 8.270 0.229 0.000 0.419 112 F N -1.503 118.627 119.950 0.300 0.000 2.692 112 F HA 0.979 nan 4.527 nan 0.000 0.320 112 F C -2.619 173.390 175.800 0.349 0.000 1.123 112 F CA -2.672 55.528 58.000 0.334 0.000 0.961 112 F CB 3.354 42.571 39.000 0.361 0.000 1.383 112 F HN -0.176 7.993 8.300 -0.218 0.000 0.483 113 F N -5.884 114.125 119.950 0.097 0.000 2.613 113 F HA 0.862 nan 4.527 nan 0.000 0.310 113 F C -2.446 173.405 175.800 0.085 0.000 1.085 113 F CA -2.275 55.697 58.000 -0.047 0.000 0.945 113 F CB 3.229 42.137 39.000 -0.153 0.000 1.298 113 F HN 0.668 9.038 8.300 0.117 0.000 0.455 114 I N -0.243 120.469 120.570 0.237 0.000 2.362 114 I HA 0.474 nan 4.170 nan 0.000 0.289 114 I C -0.610 175.589 176.117 0.136 0.000 0.994 114 I CA -1.753 59.631 61.300 0.139 0.000 1.158 114 I CB 1.548 39.691 38.000 0.238 0.000 1.315 114 I HN 0.446 8.815 8.210 0.265 0.000 0.451 115 C N 9.252 128.615 119.300 0.106 0.000 2.593 115 C HA 0.150 nan 4.460 nan 0.000 0.409 115 C C 1.120 176.160 174.990 0.082 0.000 1.304 115 C CA 0.421 59.509 59.018 0.116 0.000 2.007 115 C CB -0.470 27.350 27.740 0.134 0.000 2.614 115 C HN 0.871 9.123 8.230 0.036 0.000 0.585 116 T N -0.595 114.009 114.554 0.083 0.000 3.174 116 T HA 0.263 nan 4.350 nan 0.000 0.269 116 T C -1.049 173.714 174.700 0.106 0.000 1.017 116 T CA -0.585 61.565 62.100 0.083 0.000 0.899 116 T CB -0.309 68.601 68.868 0.070 0.000 1.077 116 T HN 0.726 8.885 8.240 0.076 0.126 0.552 117 A N 0.862 123.759 122.820 0.128 0.000 2.557 117 A HA 0.235 nan 4.320 nan 0.000 0.292 117 A C -2.706 174.948 177.584 0.116 0.000 1.139 117 A CA -0.846 51.273 52.037 0.137 0.000 0.665 117 A CB 2.121 21.240 19.000 0.199 0.000 1.285 117 A HN -0.719 7.435 8.150 0.130 0.074 0.433 118 K N -0.651 119.813 120.400 0.106 0.000 2.276 118 K HA 0.009 nan 4.320 nan 0.000 0.283 118 K C -0.514 176.082 176.600 -0.006 0.000 1.044 118 K CA 0.033 56.361 56.287 0.069 0.000 0.944 118 K CB 0.378 32.927 32.500 0.082 0.000 1.012 118 K HN 0.111 8.435 8.250 0.123 0.000 0.472 119 T N 2.656 117.090 114.554 -0.200 0.000 3.438 119 T HA 0.337 nan 4.350 nan 0.000 0.244 119 T C 0.612 174.853 174.700 -0.766 0.000 1.269 119 T CA -1.634 59.938 62.100 -0.879 0.000 1.371 119 T CB -0.943 67.412 68.868 -0.856 0.000 1.002 119 T HN 0.410 8.604 8.240 -0.076 0.000 0.637 120 E N 2.111 122.188 120.200 -0.205 0.000 2.409 120 E HA -0.258 nan 4.350 nan 0.000 0.198 120 E C 1.153 177.775 176.600 0.036 0.000 1.024 120 E CA 2.367 58.752 56.400 -0.026 0.000 0.861 120 E CB -0.878 28.879 29.700 0.095 0.000 0.788 120 E HN 0.453 8.799 8.360 -0.023 0.000 0.521 121 W N -1.442 119.862 121.300 0.006 0.000 2.421 121 W HA -0.198 nan 4.660 nan 0.000 0.270 121 W C 0.719 177.238 176.519 -0.001 0.000 1.233 121 W CA 0.982 58.322 57.345 -0.008 0.000 1.226 121 W CB -0.698 28.740 29.460 -0.035 0.000 1.121 121 W HN -0.501 7.905 8.180 0.426 0.030 0.579 122 L N -2.208 118.762 121.223 -0.421 0.000 2.554 122 L HA -0.125 nan 4.340 nan 0.000 0.226 122 L C -0.111 176.760 176.870 0.001 0.000 1.137 122 L CA 0.293 54.988 54.840 -0.241 0.000 0.863 122 L CB -0.714 40.971 42.059 -0.624 0.000 0.985 122 L HN -0.125 7.543 8.230 -0.888 0.030 0.451 123 D N -0.136 120.294 120.400 0.049 0.000 2.458 123 D HA -0.146 nan 4.640 nan 0.000 0.243 123 D C 0.688 176.996 176.300 0.014 0.000 1.146 123 D CA 2.161 56.262 54.000 0.169 0.000 0.877 123 D CB -0.035 40.850 40.800 0.140 0.000 1.176 123 D HN -0.723 7.466 8.370 -0.018 0.170 0.461 124 G N 2.523 111.262 108.800 -0.102 0.000 2.195 124 G HA2 -0.439 nan 3.960 nan 0.000 0.246 124 G HA3 -0.439 nan 3.960 nan 0.000 0.246 124 G C -0.027 174.306 174.900 -0.946 0.000 0.984 124 G CA 1.182 45.948 45.100 -0.557 0.000 0.633 124 G HN 0.649 8.975 8.290 0.060 0.000 0.525 125 K N -1.487 118.679 120.400 -0.390 0.000 2.435 125 K HA 0.189 nan 4.320 nan 0.000 0.199 125 K C -0.545 175.910 176.600 -0.241 0.000 1.153 125 K CA 0.362 56.456 56.287 -0.322 0.000 0.974 125 K CB 1.919 34.346 32.500 -0.121 0.000 0.997 125 K HN -0.463 7.663 8.250 -0.086 0.073 0.547 126 H N -0.624 118.648 119.070 0.337 0.000 2.529 126 H HA 0.134 nan 4.556 nan 0.000 0.348 126 H C -1.438 174.213 175.328 0.538 0.000 1.079 126 H CA -0.722 55.617 56.048 0.484 0.000 1.198 126 H CB 2.155 32.257 29.762 0.567 0.000 1.521 126 H HN -0.682 7.814 8.280 0.360 0.000 0.514 127 V N 4.562 124.745 119.914 0.447 0.000 2.521 127 V HA -0.056 nan 4.120 nan 0.000 0.286 127 V C -0.766 175.472 176.094 0.240 0.000 1.034 127 V CA 0.421 62.873 62.300 0.252 0.000 1.045 127 V CB 0.293 32.141 31.823 0.041 0.000 0.974 127 V HN 0.513 8.917 8.190 0.356 0.000 0.480 128 V N 6.141 126.116 119.914 0.101 0.000 2.509 128 V HA 0.432 nan 4.120 nan 0.000 0.284 128 V C -0.192 175.964 176.094 0.104 0.000 1.047 128 V CA 0.064 62.323 62.300 -0.068 0.000 0.952 128 V CB 0.189 31.862 31.823 -0.249 0.000 0.988 128 V HN 0.338 8.594 8.190 0.110 0.000 0.469 129 F N 0.936 120.838 119.950 -0.081 0.000 2.974 129 F HA 0.517 nan 4.527 nan 0.000 0.357 129 F C -1.830 173.802 175.800 -0.280 0.000 1.114 129 F CA -1.422 56.542 58.000 -0.060 0.000 1.099 129 F CB 2.545 41.481 39.000 -0.107 0.000 1.205 129 F HN 0.413 8.365 8.300 -0.580 0.000 0.535 130 G N -1.637 106.611 108.800 -0.921 0.000 2.488 130 G HA2 0.321 nan 3.960 nan 0.000 0.301 130 G HA3 0.321 nan 3.960 nan 0.000 0.301 130 G C -3.256 171.173 174.900 -0.784 0.000 1.339 130 G CA 0.585 44.940 45.100 -1.242 0.000 0.803 130 G HN -0.808 7.037 8.290 -0.742 0.000 0.482 131 K N -2.516 117.534 120.400 -0.584 0.000 2.568 131 K HA 0.592 nan 4.320 nan 0.000 0.273 131 K C -1.513 175.057 176.600 -0.050 0.000 0.951 131 K CA -1.319 54.859 56.287 -0.180 0.000 0.854 131 K CB 4.686 37.211 32.500 0.041 0.000 1.424 131 K HN -0.028 7.823 8.250 -0.665 0.000 0.427 132 V N 3.879 123.815 119.914 0.037 0.000 2.585 132 V HA -0.092 nan 4.120 nan 0.000 0.296 132 V C -0.632 175.430 176.094 -0.053 0.000 1.035 132 V CA 1.442 63.736 62.300 -0.009 0.000 1.084 132 V CB -0.532 31.285 31.823 -0.011 0.000 0.953 132 V HN 0.301 8.403 8.190 0.032 0.107 0.483 133 K N 7.785 128.124 120.400 -0.103 0.000 2.167 133 K HA 0.123 nan 4.320 nan 0.000 0.214 133 K C 0.517 177.074 176.600 -0.072 0.000 1.024 133 K CA 0.758 57.006 56.287 -0.065 0.000 0.951 133 K CB 1.394 33.856 32.500 -0.063 0.000 0.907 133 K HN 0.709 8.746 8.250 -0.185 0.102 0.459 134 E N -2.800 117.337 120.200 -0.104 0.000 2.281 134 E HA 0.252 nan 4.350 nan 0.000 0.262 134 E C -0.305 176.223 176.600 -0.120 0.000 0.933 134 E CA -0.856 55.492 56.400 -0.087 0.000 0.809 134 E CB 2.015 31.673 29.700 -0.070 0.000 1.242 134 E HN -0.159 8.122 8.360 -0.131 0.000 0.418 135 G N 0.255 109.005 108.800 -0.083 0.000 2.141 135 G HA2 -0.345 nan 3.960 nan 0.000 0.231 135 G HA3 -0.345 nan 3.960 nan 0.000 0.231 135 G C 0.558 175.421 174.900 -0.062 0.000 0.984 135 G CA 0.642 45.695 45.100 -0.078 0.000 0.660 135 G HN 0.569 8.823 8.290 -0.060 0.000 0.525 136 M N 1.070 120.641 119.600 -0.047 0.000 2.202 136 M HA -0.292 nan 4.480 nan 0.000 0.262 136 M C 0.373 176.669 176.300 -0.008 0.000 1.063 136 M CA 1.667 56.954 55.300 -0.022 0.000 1.097 136 M CB -0.822 31.772 32.600 -0.010 0.000 1.382 136 M HN 0.141 8.403 8.290 -0.047 0.000 0.413 137 N N -2.078 116.617 118.700 -0.009 0.000 2.289 137 N HA -0.283 nan 4.740 nan 0.000 0.184 137 N C 2.225 177.739 175.510 0.007 0.000 1.016 137 N CA 2.903 55.953 53.050 -0.001 0.000 0.872 137 N CB -1.067 37.419 38.487 -0.002 0.000 0.973 137 N HN 0.372 8.717 8.380 -0.015 0.025 0.433 138 I N -0.511 120.061 120.570 0.005 0.000 2.500 138 I HA -0.174 nan 4.170 nan 0.000 0.252 138 I C 1.640 177.766 176.117 0.016 0.000 1.142 138 I CA 1.984 63.295 61.300 0.019 0.000 1.451 138 I CB -1.176 36.835 38.000 0.018 0.000 1.093 138 I HN 0.169 8.228 8.210 -0.007 0.147 0.430 139 V N 1.357 121.275 119.914 0.006 0.000 2.358 139 V HA -0.451 nan 4.120 nan 0.000 0.246 139 V C 2.015 178.112 176.094 0.004 0.000 1.047 139 V CA 4.661 66.962 62.300 0.001 0.000 1.035 139 V CB -0.716 31.125 31.823 0.029 0.000 0.658 139 V HN -0.642 7.454 8.190 0.002 0.094 0.452 140 E N -1.038 119.167 120.200 0.009 0.000 2.110 140 E HA -0.358 nan 4.350 nan 0.000 0.193 140 E C 2.610 179.208 176.600 -0.003 0.000 0.988 140 E CA 3.212 59.615 56.400 0.004 0.000 0.804 140 E CB -0.115 29.587 29.700 0.004 0.000 0.745 140 E HN -0.070 8.296 8.360 0.009 0.000 0.458 141 A N -0.453 122.376 122.820 0.016 0.000 1.933 141 A HA -0.220 nan 4.320 nan 0.000 0.218 141 A C 2.399 180.041 177.584 0.096 0.000 1.175 141 A CA 2.827 54.886 52.037 0.036 0.000 0.628 141 A CB -0.715 18.336 19.000 0.085 0.000 0.814 141 A HN -0.239 7.846 8.150 0.021 0.077 0.444 142 M N -1.316 118.354 119.600 0.118 0.000 2.159 142 M HA -0.437 nan 4.480 nan 0.000 0.263 142 M C 2.346 178.734 176.300 0.147 0.000 1.063 142 M CA 3.963 59.375 55.300 0.187 0.000 1.110 142 M CB -0.241 32.346 32.600 -0.021 0.000 1.374 142 M HN -0.086 8.154 8.290 0.061 0.087 0.411 143 E N -1.261 118.958 120.200 0.031 0.000 2.147 143 E HA -0.401 nan 4.350 nan 0.000 0.199 143 E C 2.359 178.933 176.600 -0.044 0.000 1.005 143 E CA 3.437 59.841 56.400 0.006 0.000 0.810 143 E CB -0.814 28.883 29.700 -0.005 0.000 0.736 143 E HN -0.129 8.240 8.360 0.016 0.000 0.460 144 R N -3.109 117.285 120.500 -0.178 0.000 2.341 144 R HA -0.230 nan 4.340 nan 0.000 0.213 144 R C 1.760 177.726 176.300 -0.557 0.000 1.082 144 R CA 1.984 57.848 56.100 -0.393 0.000 1.017 144 R CB -0.200 29.768 30.300 -0.554 0.000 0.860 144 R HN -0.671 7.473 8.270 -0.151 0.035 0.473 145 F N -3.675 116.281 119.950 0.010 0.000 2.661 145 F HA 0.134 nan 4.527 nan 0.000 0.306 145 F C -0.815 174.998 175.800 0.023 0.000 1.094 145 F CA -0.340 57.670 58.000 0.017 0.000 1.254 145 F CB 0.519 39.530 39.000 0.018 0.000 1.040 145 F HN -0.220 7.933 8.300 0.043 0.174 0.562 146 G N -0.705 108.170 108.800 0.125 0.000 2.642 146 G HA2 0.656 nan 3.960 nan 0.000 0.291 146 G HA3 0.656 nan 3.960 nan 0.000 0.291 146 G C -1.762 173.178 174.900 0.066 0.000 1.345 146 G CA -1.386 43.773 45.100 0.099 0.000 1.043 146 G HN -0.360 7.912 8.290 0.061 0.054 0.528 147 S N -2.972 112.765 115.700 0.062 0.000 2.688 147 S HA 0.252 nan 4.470 nan 0.000 0.275 147 S C 0.736 175.368 174.600 0.053 0.000 1.175 147 S CA -1.555 56.674 58.200 0.049 0.000 0.818 147 S CB 1.906 65.134 63.200 0.046 0.000 1.157 147 S HN -0.353 7.998 8.310 0.068 0.000 0.482 148 R N 0.988 121.512 120.500 0.041 0.000 2.105 148 R HA -0.211 nan 4.340 nan 0.000 0.239 148 R C 0.244 176.571 176.300 0.045 0.000 1.135 148 R CA 2.790 58.913 56.100 0.039 0.000 0.967 148 R CB -0.939 29.371 30.300 0.017 0.000 0.861 148 R HN 0.688 8.977 8.270 0.031 0.000 0.442 149 N N -5.835 112.889 118.700 0.041 0.000 2.461 149 N HA -0.070 nan 4.740 nan 0.000 0.188 149 N C 0.202 175.745 175.510 0.055 0.000 1.134 149 N CA -0.216 52.859 53.050 0.042 0.000 0.878 149 N CB -0.426 38.082 38.487 0.034 0.000 0.972 149 N HN -0.447 7.955 8.380 0.037 0.000 0.456 150 G N -0.842 107.995 108.800 0.062 0.000 2.234 150 G HA2 -0.430 nan 3.960 nan 0.000 0.235 150 G HA3 -0.430 nan 3.960 nan 0.000 0.235 150 G C -0.853 174.082 174.900 0.058 0.000 0.997 150 G CA -0.101 45.033 45.100 0.058 0.000 0.623 150 G HN 0.224 8.351 8.290 0.064 0.202 0.514 151 K N 2.547 122.985 120.400 0.063 0.000 2.448 151 K HA -0.087 nan 4.320 nan 0.000 0.278 151 K C -0.893 175.758 176.600 0.084 0.000 1.009 151 K CA 0.642 56.971 56.287 0.070 0.000 0.995 151 K CB 0.598 33.135 32.500 0.061 0.000 0.917 151 K HN -0.504 7.991 8.250 0.058 -0.210 0.481 152 T N -1.558 113.053 114.554 0.096 0.000 2.928 152 T HA 0.259 nan 4.350 nan 0.000 0.284 152 T C 0.409 175.179 174.700 0.117 0.000 1.008 152 T CA -1.892 60.282 62.100 0.123 0.000 1.057 152 T CB 1.046 69.989 68.868 0.125 0.000 1.018 152 T HN -0.074 8.221 8.240 0.092 0.000 0.493 153 S N 0.500 116.296 115.700 0.160 0.000 2.439 153 S HA -0.102 nan 4.470 nan 0.000 0.224 153 S C 0.357 175.014 174.600 0.095 0.000 1.029 153 S CA 1.241 59.524 58.200 0.137 0.000 0.946 153 S CB 0.663 63.974 63.200 0.185 0.000 0.797 153 S HN 0.600 9.047 8.310 0.228 0.000 0.504 154 K N 0.584 121.017 120.400 0.054 0.000 2.316 154 K HA 0.398 nan 4.320 nan 0.000 0.234 154 K C -1.945 174.612 176.600 -0.071 0.000 1.054 154 K CA -1.994 54.250 56.287 -0.071 0.000 0.879 154 K CB 2.127 34.457 32.500 -0.284 0.000 1.252 154 K HN -0.674 7.635 8.250 0.099 0.000 0.471 155 K N 2.825 123.176 120.400 -0.081 0.000 2.264 155 K HA 0.113 nan 4.320 nan 0.000 0.277 155 K C -1.178 175.393 176.600 -0.049 0.000 1.067 155 K CA -0.707 55.563 56.287 -0.029 0.000 0.900 155 K CB 0.640 33.130 32.500 -0.017 0.000 1.124 155 K HN 0.274 8.800 8.250 -0.107 -0.340 0.469 156 I N 7.720 128.299 120.570 0.014 0.000 2.307 156 I HA 0.407 nan 4.170 nan 0.000 0.289 156 I C -1.030 175.194 176.117 0.178 0.000 1.021 156 I CA -1.778 59.551 61.300 0.048 0.000 1.224 156 I CB -0.722 37.328 38.000 0.084 0.000 1.376 156 I HN 0.457 8.705 8.210 0.063 0.000 0.470 157 T N 8.965 123.599 114.554 0.133 0.000 2.885 157 T HA 0.703 nan 4.350 nan 0.000 0.285 157 T C -0.975 173.819 174.700 0.158 0.000 1.019 157 T CA -1.285 60.898 62.100 0.139 0.000 1.010 157 T CB 2.530 71.440 68.868 0.069 0.000 1.022 157 T HN 1.019 9.305 8.240 0.076 0.000 0.466 158 I N 3.853 124.490 120.570 0.111 0.000 2.269 158 I HA 0.246 nan 4.170 nan 0.000 0.293 158 I C -0.744 175.389 176.117 0.026 0.000 1.106 158 I CA -0.675 60.646 61.300 0.035 0.000 1.248 158 I CB -0.770 37.090 38.000 -0.233 0.000 1.444 158 I HN 0.792 9.048 8.210 0.077 0.000 0.497 159 A N 9.533 132.394 122.820 0.068 0.000 1.845 159 A HA -0.173 nan 4.320 nan 0.000 0.215 159 A C -0.294 177.328 177.584 0.063 0.000 1.195 159 A CA 2.437 54.513 52.037 0.064 0.000 0.616 159 A CB 0.169 19.217 19.000 0.079 0.000 0.832 159 A HN 0.746 8.955 8.150 0.098 0.000 0.443 160 D N -5.046 115.419 120.400 0.108 0.000 2.552 160 D HA 0.346 nan 4.640 nan 0.000 0.239 160 D C -2.346 174.000 176.300 0.078 0.000 1.139 160 D CA -0.993 53.076 54.000 0.115 0.000 0.914 160 D CB 3.588 44.521 40.800 0.222 0.000 1.461 160 D HN -0.607 7.852 8.370 0.148 0.000 0.462 161 C N -3.942 115.288 119.300 -0.116 0.000 3.307 161 C HA 1.032 nan 4.460 nan 0.000 0.333 161 C C -1.843 172.748 174.990 -0.665 0.000 1.291 161 C CA -3.275 55.477 59.018 -0.444 0.000 1.273 161 C CB 4.155 31.861 27.740 -0.057 0.000 1.580 161 C HN 0.366 8.551 8.230 -0.075 0.000 0.481 162 G N -1.265 106.905 108.800 -1.051 0.000 2.348 162 G HA2 0.180 nan 3.960 nan 0.000 0.296 162 G HA3 0.180 nan 3.960 nan 0.000 0.296 162 G C -3.762 170.963 174.900 -0.290 0.000 1.258 162 G CA 0.658 45.468 45.100 -0.483 0.000 0.868 162 G HN -0.201 7.295 8.290 -1.323 0.000 0.488 163 Q N -0.818 118.999 119.800 0.028 0.000 2.306 163 Q HA 0.671 nan 4.340 nan 0.000 0.265 163 Q C -0.839 175.297 176.000 0.228 0.000 1.022 163 Q CA -1.759 54.107 55.803 0.106 0.000 0.853 163 Q CB 2.169 30.932 28.738 0.042 0.000 1.327 163 Q HN -0.151 8.175 8.270 0.093 0.000 0.449 164 L N 4.471 125.818 121.223 0.207 0.000 2.547 164 L HA 0.350 nan 4.340 nan 0.000 0.218 164 L C -0.153 176.766 176.870 0.082 0.000 1.048 164 L CA 0.815 55.748 54.840 0.154 0.000 0.859 164 L CB 2.193 44.336 42.059 0.141 0.000 1.128 164 L HN 0.854 9.188 8.230 0.173 0.000 0.483 165 E N 0.000 120.244 120.200 0.074 0.000 2.725 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E CA 0.000 56.429 56.400 0.048 0.000 0.976 165 E CB 0.000 29.725 29.700 0.041 0.000 0.812 165 E HN 0.000 8.413 8.360 0.088 0.000 0.440