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 2xgy_1_B 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 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 V N 2.480 122.413 119.914 0.032 0.000 2.539 2 V HA 0.499 4.618 4.120 -0.001 0.000 0.292 2 V C 0.457 176.580 176.094 0.049 0.000 1.045 2 V CA -1.323 61.000 62.300 0.039 0.000 0.945 2 V CB 1.614 33.457 31.823 0.033 0.000 0.993 2 V HN 1.021 nan 8.190 nan 0.000 0.464 3 N N 4.552 123.291 118.700 0.064 0.000 2.412 3 N HA 0.153 4.892 4.740 -0.001 0.000 0.258 3 N C -2.364 173.180 175.510 0.056 0.000 1.236 3 N CA -0.825 52.270 53.050 0.076 0.000 0.882 3 N CB 0.275 38.831 38.487 0.115 0.000 1.066 3 N HN 0.458 nan 8.380 nan 0.000 0.465 4 P HA 0.157 nan 4.420 nan 0.000 0.272 4 P C -0.533 176.797 177.300 0.051 0.000 1.223 4 P CA -0.023 63.109 63.100 0.053 0.000 0.784 4 P CB 0.609 32.345 31.700 0.060 0.000 0.923 5 T N 0.946 115.539 114.554 0.065 0.000 2.824 5 T HA 0.523 4.872 4.350 -0.001 0.000 0.282 5 T C -0.209 174.568 174.700 0.129 0.000 0.993 5 T CA -0.489 61.658 62.100 0.079 0.000 0.967 5 T CB 0.916 69.821 68.868 0.063 0.000 0.960 5 T HN 0.302 nan 8.240 nan 0.000 0.441 6 V N 0.903 120.920 119.914 0.171 0.000 3.046 6 V HA 0.991 5.110 4.120 -0.001 0.000 0.316 6 V C -1.048 175.197 176.094 0.251 0.000 1.104 6 V CA -1.450 60.962 62.300 0.188 0.000 1.006 6 V CB 1.656 33.563 31.823 0.140 0.000 1.058 6 V HN 0.820 nan 8.190 nan 0.000 0.440 7 F N 0.238 120.269 119.950 0.136 0.000 2.576 7 F HA 0.924 5.451 4.527 -0.001 0.000 0.313 7 F C -1.758 174.252 175.800 0.350 0.000 1.078 7 F CA -1.405 56.663 58.000 0.112 0.000 0.921 7 F CB 1.841 40.883 39.000 0.070 0.000 1.232 7 F HN 0.412 nan 8.300 nan 0.000 0.459 8 F N 1.675 121.813 119.950 0.312 0.000 2.482 8 F HA 0.391 4.918 4.527 -0.001 0.000 0.331 8 F C -0.466 175.538 175.800 0.340 0.000 1.115 8 F CA -1.510 56.648 58.000 0.262 0.000 0.955 8 F CB 1.595 40.809 39.000 0.356 0.000 1.136 8 F HN 0.463 nan 8.300 nan 0.000 0.452 9 D N 4.176 124.885 120.400 0.515 0.000 2.317 9 D HA 0.305 4.944 4.640 -0.001 0.000 0.234 9 D C 0.068 176.517 176.300 0.249 0.000 1.112 9 D CA -0.029 54.177 54.000 0.342 0.000 0.840 9 D CB 1.487 42.468 40.800 0.301 0.000 1.078 9 D HN 0.102 nan 8.370 nan 0.000 0.486 10 I N 1.645 122.340 120.570 0.209 0.000 2.428 10 I HA 0.511 4.680 4.170 -0.001 0.000 0.296 10 I C 0.530 176.713 176.117 0.109 0.000 0.985 10 I CA -0.818 60.583 61.300 0.168 0.000 1.260 10 I CB 1.140 39.224 38.000 0.139 0.000 1.389 10 I HN 0.247 nan 8.210 nan 0.000 0.484 11 A N 6.037 128.910 122.820 0.089 0.000 2.380 11 A HA 0.798 5.117 4.320 -0.001 0.000 0.315 11 A C -1.028 176.564 177.584 0.014 0.000 1.101 11 A CA -0.521 51.545 52.037 0.049 0.000 0.771 11 A CB 1.804 20.831 19.000 0.045 0.000 1.287 11 A HN 0.391 nan 8.150 nan 0.000 0.436 12 V N 2.270 122.164 119.914 -0.032 0.000 2.376 12 V HA 0.349 4.468 4.120 -0.001 0.000 0.287 12 V C -0.589 175.433 176.094 -0.120 0.000 1.015 12 V CA -0.296 61.927 62.300 -0.128 0.000 0.834 12 V CB 0.996 32.684 31.823 -0.224 0.000 1.001 12 V HN 0.997 nan 8.190 nan 0.000 0.428 13 D N 4.544 124.878 120.400 -0.111 0.000 2.737 13 D HA -0.210 4.429 4.640 -0.001 0.000 0.233 13 D C 1.387 177.662 176.300 -0.042 0.000 1.155 13 D CA 1.899 55.853 54.000 -0.076 0.000 0.667 13 D CB -1.012 39.731 40.800 -0.094 0.000 1.060 13 D HN 1.368 nan 8.370 nan 0.000 0.427 14 G N -1.158 107.628 108.800 -0.024 0.000 2.225 14 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.254 14 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.254 14 G C 0.025 174.924 174.900 -0.001 0.000 0.988 14 G CA 0.323 45.419 45.100 -0.006 0.000 0.625 14 G HN 0.380 nan 8.290 nan 0.000 0.527 15 E N 1.551 121.745 120.200 -0.010 0.000 2.227 15 E HA 0.416 4.765 4.350 -0.001 0.000 0.282 15 E C -2.450 174.158 176.600 0.013 0.000 1.015 15 E CA -2.175 54.225 56.400 -0.000 0.000 0.823 15 E CB 1.109 30.805 29.700 -0.008 0.000 1.081 15 E HN 0.134 nan 8.360 nan 0.000 0.396 16 P HA -0.066 nan 4.420 nan 0.000 0.260 16 P C 0.364 177.688 177.300 0.040 0.000 1.185 16 P CA 0.110 63.233 63.100 0.038 0.000 0.763 16 P CB 0.462 32.183 31.700 0.035 0.000 0.776 17 L N 3.995 125.249 121.223 0.052 0.000 2.262 17 L HA 0.531 4.871 4.340 -0.001 0.000 0.197 17 L C 0.860 177.763 176.870 0.054 0.000 1.073 17 L CA 1.873 56.749 54.840 0.060 0.000 0.800 17 L CB -0.570 41.534 42.059 0.076 0.000 0.987 17 L HN 0.576 nan 8.230 nan 0.000 0.470 18 G N -0.765 108.073 108.800 0.063 0.000 2.324 18 G HA2 0.214 4.174 3.960 -0.001 0.000 0.293 18 G HA3 0.214 4.174 3.960 -0.001 0.000 0.293 18 G C -1.618 173.327 174.900 0.076 0.000 1.297 18 G CA -0.629 44.502 45.100 0.052 0.000 0.853 18 G HN 0.254 nan 8.290 nan 0.000 0.535 19 R N -0.476 120.055 120.500 0.051 0.000 2.407 19 R HA 0.701 5.041 4.340 -0.001 0.000 0.303 19 R C -1.016 175.291 176.300 0.012 0.000 0.981 19 R CA -0.507 55.639 56.100 0.077 0.000 0.905 19 R CB 1.641 31.959 30.300 0.029 0.000 1.099 19 R HN 0.404 nan 8.270 nan 0.000 0.459 20 V N 3.972 123.892 119.914 0.009 0.000 2.448 20 V HA 0.348 4.467 4.120 -0.001 0.000 0.295 20 V C -0.318 175.512 176.094 -0.440 0.000 1.025 20 V CA -0.665 61.489 62.300 -0.243 0.000 0.859 20 V CB 1.519 33.179 31.823 -0.270 0.000 0.988 20 V HN 0.976 nan 8.190 nan 0.000 0.431 21 S N 4.397 119.796 115.700 -0.501 0.000 2.578 21 S HA 0.886 5.355 4.470 -0.001 0.000 0.301 21 S C -1.089 173.081 174.600 -0.716 0.000 1.091 21 S CA -0.565 57.380 58.200 -0.424 0.000 1.032 21 S CB 1.624 64.749 63.200 -0.125 0.000 1.064 21 S HN 0.335 nan 8.310 nan 0.000 0.508 22 F N 0.193 120.056 119.950 -0.146 0.000 2.556 22 F HA 0.484 5.010 4.527 -0.001 0.000 0.314 22 F C 0.207 175.878 175.800 -0.215 0.000 1.106 22 F CA -0.831 57.025 58.000 -0.241 0.000 0.911 22 F CB 1.834 40.615 39.000 -0.364 0.000 1.190 22 F HN 0.760 nan 8.300 nan 0.000 0.448 23 E N 3.789 123.926 120.200 -0.104 0.000 2.289 23 E HA 0.445 4.794 4.350 -0.001 0.000 0.278 23 E C -1.390 174.951 176.600 -0.432 0.000 1.032 23 E CA -0.407 55.886 56.400 -0.179 0.000 0.854 23 E CB 0.798 30.421 29.700 -0.129 0.000 1.046 23 E HN 0.614 nan 8.360 nan 0.000 0.409 24 L N 4.729 125.793 121.223 -0.266 0.000 2.295 24 L HA 0.314 4.653 4.340 -0.001 0.000 0.285 24 L C -0.430 176.347 176.870 -0.155 0.000 1.035 24 L CA -0.928 53.739 54.840 -0.289 0.000 0.806 24 L CB 0.742 42.796 42.059 -0.009 0.000 1.214 24 L HN 0.627 nan 8.230 nan 0.000 0.426 25 F N 2.137 122.108 119.950 0.034 0.000 2.666 25 F HA 0.205 4.731 4.527 -0.001 0.000 0.362 25 F C 1.468 177.298 175.800 0.049 0.000 1.190 25 F CA -0.566 57.449 58.000 0.025 0.000 1.328 25 F CB -0.479 38.520 39.000 -0.003 0.000 1.682 25 F HN 0.601 nan 8.300 nan 0.000 0.623 26 A N 0.483 123.417 122.820 0.191 0.000 2.070 26 A HA -0.197 4.122 4.320 -0.001 0.000 0.220 26 A C 2.166 179.814 177.584 0.107 0.000 1.159 26 A CA 1.688 53.802 52.037 0.128 0.000 0.656 26 A CB -0.467 18.589 19.000 0.092 0.000 0.800 26 A HN 0.539 nan 8.150 nan 0.000 0.453 27 D N -0.332 120.138 120.400 0.116 0.000 2.219 27 D HA -0.140 4.499 4.640 -0.001 0.000 0.205 27 D C 1.431 177.763 176.300 0.054 0.000 0.970 27 D CA 1.167 55.210 54.000 0.071 0.000 0.851 27 D CB -0.185 40.650 40.800 0.057 0.000 0.943 27 D HN 0.332 nan 8.370 nan 0.000 0.488 28 K N 0.112 120.558 120.400 0.077 0.000 2.350 28 K HA 0.141 4.460 4.320 -0.001 0.000 0.196 28 K C 0.788 177.424 176.600 0.060 0.000 1.084 28 K CA 0.468 56.783 56.287 0.047 0.000 0.967 28 K CB 1.634 34.142 32.500 0.014 0.000 0.950 28 K HN 0.226 nan 8.250 nan 0.000 0.512 29 V N 0.193 120.170 119.914 0.105 0.000 2.464 29 V HA 0.242 4.362 4.120 -0.001 0.000 0.255 29 V C -2.222 173.927 176.094 0.091 0.000 0.946 29 V CA -1.411 60.944 62.300 0.091 0.000 0.988 29 V CB 1.217 33.118 31.823 0.129 0.000 1.210 29 V HN -0.157 nan 8.190 nan 0.000 0.523 30 P HA -0.191 nan 4.420 nan 0.000 0.215 30 P C 1.475 178.801 177.300 0.043 0.000 1.153 30 P CA 1.581 64.713 63.100 0.052 0.000 0.853 30 P CB 0.626 32.344 31.700 0.029 0.000 0.788 31 K N -0.550 119.857 120.400 0.013 0.000 2.062 31 K HA -0.060 4.259 4.320 -0.001 0.000 0.205 31 K C 2.029 178.660 176.600 0.052 0.000 1.051 31 K CA 1.673 57.944 56.287 -0.027 0.000 0.941 31 K CB -0.376 32.015 32.500 -0.181 0.000 0.719 31 K HN 0.003 nan 8.250 nan 0.000 0.440 32 T N 0.632 115.237 114.554 0.084 0.000 2.777 32 T HA -0.059 4.290 4.350 -0.001 0.000 0.266 32 T C 1.842 176.473 174.700 -0.114 0.000 1.040 32 T CA 1.120 63.251 62.100 0.051 0.000 1.141 32 T CB -0.218 68.648 68.868 -0.003 0.000 0.868 32 T HN 0.363 nan 8.240 nan 0.000 0.444 33 A N 1.672 124.506 122.820 0.023 0.000 1.877 33 A HA -0.134 4.185 4.320 -0.001 0.000 0.216 33 A C 2.224 179.868 177.584 0.100 0.000 1.186 33 A CA 2.001 54.107 52.037 0.115 0.000 0.620 33 A CB -0.622 18.465 19.000 0.145 0.000 0.822 33 A HN 0.464 nan 8.150 nan 0.000 0.443 34 E N 0.661 120.901 120.200 0.066 0.000 2.110 34 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 34 E C 1.793 178.370 176.600 -0.038 0.000 0.988 34 E CA 1.733 58.154 56.400 0.035 0.000 0.804 34 E CB -0.462 29.273 29.700 0.058 0.000 0.745 34 E HN 0.623 nan 8.360 nan 0.000 0.458 35 N N -0.728 117.933 118.700 -0.064 0.000 2.043 35 N HA -0.200 4.540 4.740 -0.001 0.000 0.193 35 N C 1.647 177.116 175.510 -0.068 0.000 1.037 35 N CA 1.707 54.637 53.050 -0.200 0.000 0.851 35 N CB -0.598 37.772 38.487 -0.195 0.000 1.027 35 N HN 0.276 nan 8.380 nan 0.000 0.422 36 F N 1.316 121.206 119.950 -0.099 0.000 2.134 36 F HA -0.013 4.513 4.527 -0.001 0.000 0.299 36 F C 2.598 178.413 175.800 0.024 0.000 1.097 36 F CA 1.276 59.303 58.000 0.046 0.000 1.264 36 F CB -0.320 38.742 39.000 0.103 0.000 1.001 36 F HN 0.023 nan 8.300 nan 0.000 0.479 37 R N 0.399 120.977 120.500 0.130 0.000 2.080 37 R HA -0.189 4.150 4.340 -0.001 0.000 0.236 37 R C 2.323 178.541 176.300 -0.137 0.000 1.137 37 R CA 1.547 57.657 56.100 0.017 0.000 0.943 37 R CB -0.775 29.551 30.300 0.044 0.000 0.846 37 R HN 0.374 nan 8.270 nan 0.000 0.431 38 A N 1.004 123.714 122.820 -0.184 0.000 1.930 38 A HA -0.094 4.225 4.320 -0.001 0.000 0.217 38 A C 2.237 179.575 177.584 -0.410 0.000 1.175 38 A CA 1.056 52.927 52.037 -0.277 0.000 0.627 38 A CB -0.441 18.378 19.000 -0.301 0.000 0.815 38 A HN 0.352 nan 8.150 nan 0.000 0.443 39 L N -0.405 120.521 121.223 -0.495 0.000 2.201 39 L HA -0.111 4.229 4.340 -0.001 0.000 0.212 39 L C 2.568 179.014 176.870 -0.706 0.000 1.105 39 L CA 1.179 55.553 54.840 -0.776 0.000 0.775 39 L CB -0.251 41.135 42.059 -1.120 0.000 0.913 39 L HN 0.302 nan 8.230 nan 0.000 0.440 40 S N -0.995 114.446 115.700 -0.432 0.000 2.436 40 S HA -0.109 4.360 4.470 -0.001 0.000 0.228 40 S C 2.043 176.504 174.600 -0.231 0.000 1.014 40 S CA 1.505 59.580 58.200 -0.208 0.000 0.950 40 S CB -0.126 62.982 63.200 -0.155 0.000 0.784 40 S HN 0.619 nan 8.310 nan 0.000 0.504 41 T N -1.517 112.891 114.554 -0.244 0.000 3.054 41 T HA 0.318 4.668 4.350 -0.001 0.000 0.259 41 T C 1.623 176.191 174.700 -0.222 0.000 1.092 41 T CA 0.941 62.923 62.100 -0.197 0.000 1.121 41 T CB -0.242 68.533 68.868 -0.155 0.000 0.912 41 T HN 0.522 nan 8.240 nan 0.000 0.489 42 G N 2.384 110.996 108.800 -0.314 0.000 2.143 42 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.248 42 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.248 42 G C 0.635 175.342 174.900 -0.322 0.000 0.991 42 G CA 0.566 45.459 45.100 -0.344 0.000 0.689 42 G HN 0.795 nan 8.290 nan 0.000 0.522 43 E N -0.203 119.815 120.200 -0.303 0.000 2.347 43 E HA -0.021 4.328 4.350 -0.001 0.000 0.196 43 E C 1.738 178.160 176.600 -0.297 0.000 1.008 43 E CA 0.831 57.084 56.400 -0.246 0.000 0.852 43 E CB -0.091 29.493 29.700 -0.193 0.000 0.783 43 E HN 0.336 nan 8.360 nan 0.000 0.505 44 K N 0.086 120.202 120.400 -0.473 0.000 2.426 44 K HA 0.097 4.417 4.320 -0.001 0.000 0.193 44 K C 1.281 177.578 176.600 -0.505 0.000 1.028 44 K CA 0.770 56.719 56.287 -0.563 0.000 1.047 44 K CB 0.867 32.809 32.500 -0.930 0.000 0.821 44 K HN 0.392 nan 8.250 nan 0.000 0.513 45 G N 1.477 110.028 108.800 -0.415 0.000 2.179 45 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.220 45 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.220 45 G C 0.005 174.862 174.900 -0.071 0.000 0.990 45 G CA 0.180 45.177 45.100 -0.172 0.000 0.646 45 G HN 0.322 nan 8.290 nan 0.000 0.517 46 F N -2.091 117.716 119.950 -0.239 0.000 2.686 46 F HA 0.877 5.403 4.527 -0.001 0.000 0.311 46 F C 0.467 175.863 175.800 -0.673 0.000 1.128 46 F CA -0.586 57.193 58.000 -0.368 0.000 0.946 46 F CB 1.084 39.945 39.000 -0.232 0.000 1.336 46 F HN 1.215 nan 8.300 nan 0.000 0.457 47 G N 0.030 108.274 108.800 -0.926 0.000 2.368 47 G HA2 0.111 4.070 3.960 -0.001 0.000 0.269 47 G HA3 0.111 4.070 3.960 -0.001 0.000 0.269 47 G C -1.244 173.114 174.900 -0.905 0.000 1.291 47 G CA -0.444 43.925 45.100 -1.219 0.000 0.903 47 G HN 0.637 nan 8.290 nan 0.000 0.483 48 Y N 0.814 120.852 120.300 -0.437 0.000 2.457 48 Y HA 0.242 4.791 4.550 -0.001 0.000 0.292 48 Y C 1.945 177.717 175.900 -0.214 0.000 1.125 48 Y CA 0.770 58.718 58.100 -0.254 0.000 1.254 48 Y CB -0.031 38.232 38.460 -0.328 0.000 1.012 48 Y HN 0.385 nan 8.280 nan 0.000 0.555 49 K N 0.387 120.737 120.400 -0.083 0.000 2.472 49 K HA 0.199 4.519 4.320 -0.001 0.000 0.280 49 K C 1.176 177.775 176.600 -0.001 0.000 1.028 49 K CA 1.074 57.327 56.287 -0.056 0.000 1.045 49 K CB -0.181 32.278 32.500 -0.070 0.000 0.902 49 K HN 0.510 nan 8.250 nan 0.000 0.478 50 G N 2.295 111.108 108.800 0.021 0.000 2.225 50 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.254 50 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.254 50 G C 0.095 175.050 174.900 0.092 0.000 0.988 50 G CA 0.398 45.528 45.100 0.050 0.000 0.625 50 G HN 0.858 nan 8.290 nan 0.000 0.527 51 S N -0.319 115.457 115.700 0.126 0.000 2.634 51 S HA 0.656 5.126 4.470 -0.001 0.000 0.261 51 S C 0.817 175.504 174.600 0.144 0.000 1.271 51 S CA 0.122 58.446 58.200 0.206 0.000 0.985 51 S CB 1.598 64.961 63.200 0.272 0.000 0.968 51 S HN 1.838 nan 8.310 nan 0.000 0.568 52 C N -0.541 118.864 119.300 0.174 0.000 2.595 52 C HA 0.798 5.257 4.460 -0.001 0.000 0.338 52 C C -0.522 174.540 174.990 0.120 0.000 1.219 52 C CA -1.396 57.730 59.018 0.180 0.000 1.811 52 C CB -0.364 27.482 27.740 0.176 0.000 2.313 52 C HN 0.748 nan 8.230 nan 0.000 0.499 53 F N 2.589 122.590 119.950 0.084 0.000 2.404 53 F HA 0.290 4.816 4.527 -0.001 0.000 0.359 53 F C 2.032 177.841 175.800 0.015 0.000 1.134 53 F CA -0.034 57.977 58.000 0.018 0.000 1.160 53 F CB 0.371 39.389 39.000 0.031 0.000 1.186 53 F HN 0.810 nan 8.300 nan 0.000 0.526 54 H N 2.459 121.579 119.070 0.084 0.000 2.551 54 H HA 0.192 4.748 4.556 -0.001 0.000 0.266 54 H C 0.321 175.693 175.328 0.074 0.000 0.964 54 H CA 0.046 56.138 56.048 0.073 0.000 1.180 54 H CB 0.393 30.174 29.762 0.033 0.000 1.408 54 H HN 0.494 nan 8.280 nan 0.000 0.563 55 R N 1.068 121.349 120.500 -0.365 0.000 2.631 55 R HA 0.428 4.767 4.340 -0.001 0.000 0.289 55 R C -1.847 174.394 176.300 -0.097 0.000 1.303 55 R CA -0.360 55.612 56.100 -0.214 0.000 0.989 55 R CB 0.932 31.029 30.300 -0.338 0.000 1.208 55 R HN 0.113 nan 8.270 nan 0.000 0.461 56 I N 6.402 126.977 120.570 0.009 0.000 2.418 56 I HA 0.399 4.569 4.170 -0.001 0.000 0.287 56 I C -0.442 175.708 176.117 0.056 0.000 1.008 56 I CA -0.807 60.517 61.300 0.040 0.000 1.104 56 I CB 2.102 40.148 38.000 0.078 0.000 1.264 56 I HN 0.504 nan 8.210 nan 0.000 0.438 57 I N 8.122 128.729 120.570 0.061 0.000 2.420 57 I HA 0.327 4.497 4.170 -0.001 0.000 0.282 57 I C -2.408 173.796 176.117 0.145 0.000 1.019 57 I CA -2.027 59.350 61.300 0.129 0.000 1.130 57 I CB 1.785 39.936 38.000 0.251 0.000 1.262 57 I HN 0.175 nan 8.210 nan 0.000 0.454 58 P HA 0.045 nan 4.420 nan 0.000 0.264 58 P C 0.917 178.294 177.300 0.129 0.000 1.183 58 P CA 0.791 63.943 63.100 0.087 0.000 0.763 58 P CB 0.624 32.353 31.700 0.049 0.000 0.807 59 G N 1.327 110.207 108.800 0.132 0.000 2.179 59 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.260 59 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.260 59 G C 0.221 175.290 174.900 0.281 0.000 0.977 59 G CA 0.237 45.432 45.100 0.158 0.000 0.641 59 G HN 0.519 nan 8.290 nan 0.000 0.533 60 F N 0.214 120.220 119.950 0.093 0.000 1.941 60 F HA 0.731 5.258 4.527 -0.001 0.000 0.230 60 F C 0.375 176.242 175.800 0.112 0.000 1.181 60 F CA 1.488 59.561 58.000 0.121 0.000 1.294 60 F CB 0.209 39.274 39.000 0.108 0.000 1.748 60 F HN 0.560 nan 8.300 nan 0.000 0.419 61 M N -0.200 119.324 119.600 -0.126 0.000 2.956 61 M HA 0.482 4.961 4.480 -0.001 0.000 0.272 61 M C -2.031 174.217 176.300 -0.086 0.000 1.132 61 M CA -1.058 54.138 55.300 -0.173 0.000 0.805 61 M CB 1.673 34.032 32.600 -0.401 0.000 1.639 61 M HN -0.030 nan 8.290 nan 0.000 0.520 62 C N 1.462 120.801 119.300 0.065 0.000 2.298 62 C HA 0.807 5.266 4.460 -0.001 0.000 0.323 62 C C -0.555 174.601 174.990 0.276 0.000 1.284 62 C CA -0.297 58.818 59.018 0.162 0.000 1.577 62 C CB 0.922 28.757 27.740 0.158 0.000 2.249 62 C HN 0.856 nan 8.230 nan 0.000 0.497 63 Q N 1.887 121.752 119.800 0.107 0.000 2.337 63 Q HA 0.691 5.030 4.340 -0.001 0.000 0.266 63 Q C -0.091 175.601 176.000 -0.514 0.000 1.023 63 Q CA -0.099 55.592 55.803 -0.186 0.000 0.829 63 Q CB 1.855 30.417 28.738 -0.295 0.000 1.306 63 Q HN 0.977 nan 8.270 nan 0.000 0.449 64 G N 0.096 108.252 108.800 -1.073 0.000 2.947 64 G HA2 0.576 4.536 3.960 -0.001 0.000 0.293 64 G HA3 0.576 4.536 3.960 -0.001 0.000 0.293 64 G C 0.149 174.488 174.900 -0.935 0.000 1.243 64 G CA -0.179 44.239 45.100 -1.137 0.000 0.802 64 G HN 1.150 nan 8.290 nan 0.000 0.560 65 G N -0.688 107.831 108.800 -0.468 0.000 2.175 65 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.244 65 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.244 65 G C 0.206 175.247 174.900 0.235 0.000 0.982 65 G CA 0.745 45.943 45.100 0.164 0.000 0.641 65 G HN 0.922 nan 8.290 nan 0.000 0.527 66 D N 0.940 121.346 120.400 0.010 0.000 2.558 66 D HA 0.404 5.043 4.640 -0.001 0.000 0.221 66 D C 1.489 177.626 176.300 -0.272 0.000 1.143 66 D CA -0.886 52.993 54.000 -0.201 0.000 1.010 66 D CB -0.872 39.733 40.800 -0.325 0.000 1.068 66 D HN 0.380 nan 8.370 nan 0.000 0.511 67 F N 0.548 120.431 119.950 -0.112 0.000 2.811 67 F HA 0.149 4.676 4.527 -0.001 0.000 0.301 67 F C 1.682 177.263 175.800 -0.366 0.000 1.151 67 F CA 0.321 58.226 58.000 -0.158 0.000 1.412 67 F CB -0.529 38.496 39.000 0.041 0.000 1.113 67 F HN 0.125 nan 8.300 nan 0.000 0.579 68 T N -2.861 111.298 114.554 -0.659 0.000 3.038 68 T HA 0.247 4.597 4.350 -0.001 0.000 0.244 68 T C 1.726 176.147 174.700 -0.465 0.000 1.016 68 T CA -0.035 61.794 62.100 -0.452 0.000 1.098 68 T CB 0.011 68.635 68.868 -0.405 0.000 0.954 68 T HN 0.263 nan 8.240 nan 0.000 0.469 69 R N -0.136 120.044 120.500 -0.532 0.000 2.453 69 R HA 0.214 4.553 4.340 -0.001 0.000 0.233 69 R C 0.072 176.256 176.300 -0.193 0.000 0.895 69 R CA 0.248 56.180 56.100 -0.280 0.000 1.028 69 R CB 0.058 30.234 30.300 -0.206 0.000 1.255 69 R HN 0.519 nan 8.270 nan 0.000 0.571 70 H N 1.031 120.015 119.070 -0.143 0.000 2.958 70 H HA -0.128 4.427 4.556 -0.001 0.000 0.274 70 H C -0.026 175.182 175.328 -0.201 0.000 1.184 70 H CA 1.368 57.344 56.048 -0.120 0.000 1.143 70 H CB -1.726 28.017 29.762 -0.033 0.000 1.297 70 H HN 0.469 nan 8.280 nan 0.000 0.356 71 N N -1.786 116.725 118.700 -0.315 0.000 2.039 71 N HA 0.234 4.974 4.740 -0.001 0.000 0.228 71 N C 1.336 176.528 175.510 -0.530 0.000 1.369 71 N CA 0.813 53.668 53.050 -0.325 0.000 0.806 71 N CB 0.597 39.024 38.487 -0.099 0.000 1.190 71 N HN 0.373 nan 8.380 nan 0.000 0.506 72 G N -0.012 108.309 108.800 -0.798 0.000 2.195 72 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.224 72 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.224 72 G C 0.862 175.653 174.900 -0.182 0.000 0.990 72 G CA 0.721 45.560 45.100 -0.435 0.000 0.639 72 G HN 0.780 nan 8.290 nan 0.000 0.514 73 T N -1.608 112.831 114.554 -0.191 0.000 3.060 73 T HA 0.570 4.919 4.350 -0.001 0.000 0.249 73 T C 1.357 175.971 174.700 -0.143 0.000 1.079 73 T CA 1.236 63.262 62.100 -0.123 0.000 1.013 73 T CB 0.926 69.737 68.868 -0.095 0.000 0.975 73 T HN 1.376 nan 8.240 nan 0.000 0.518 74 G N -0.260 108.415 108.800 -0.208 0.000 3.212 74 G HA2 0.666 4.625 3.960 -0.001 0.000 0.188 74 G HA3 0.666 4.625 3.960 -0.001 0.000 0.188 74 G C 0.163 174.890 174.900 -0.288 0.000 1.254 74 G CA -0.479 44.472 45.100 -0.248 0.000 0.957 74 G HN 1.098 nan 8.290 nan 0.000 0.596 75 G N -1.084 107.442 108.800 -0.457 0.000 2.690 75 G HA2 0.439 4.398 3.960 -0.001 0.000 0.686 75 G HA3 0.439 4.398 3.960 -0.001 0.000 0.686 75 G C -0.597 174.071 174.900 -0.387 0.000 1.277 75 G CA 0.158 44.896 45.100 -0.604 0.000 0.799 75 G HN 1.433 nan 8.290 nan 0.000 0.613 76 K N -1.316 118.889 120.400 -0.325 0.000 2.575 76 K HA 0.800 5.119 4.320 -0.001 0.000 0.279 76 K C 0.116 176.812 176.600 0.161 0.000 0.969 76 K CA -0.307 55.942 56.287 -0.063 0.000 0.868 76 K CB 1.520 33.926 32.500 -0.158 0.000 1.457 76 K HN 1.600 nan 8.250 nan 0.000 0.426 77 S N 0.449 116.262 115.700 0.189 0.000 2.713 77 S HA 0.329 4.798 4.470 -0.001 0.000 0.277 77 S C 1.296 175.923 174.600 0.045 0.000 1.168 77 S CA -0.733 57.566 58.200 0.164 0.000 0.994 77 S CB 0.199 63.555 63.200 0.259 0.000 1.054 77 S HN 0.808 nan 8.310 nan 0.000 0.555 78 I N -2.188 118.197 120.570 -0.308 0.000 3.564 78 I HA 0.232 4.401 4.170 -0.001 0.000 0.294 78 I C -0.014 175.825 176.117 -0.465 0.000 1.289 78 I CA 0.298 61.366 61.300 -0.387 0.000 1.325 78 I CB -0.529 37.094 38.000 -0.628 0.000 1.039 78 I HN 0.536 nan 8.210 nan 0.000 0.474 79 Y N 1.961 122.225 120.300 -0.060 0.000 2.612 79 Y HA 0.658 5.207 4.550 -0.001 0.000 0.250 79 Y C 1.150 177.062 175.900 0.020 0.000 1.175 79 Y CA -0.420 57.641 58.100 -0.064 0.000 1.205 79 Y CB 0.190 38.542 38.460 -0.181 0.000 1.201 79 Y HN 0.330 nan 8.280 nan 0.000 0.532 80 G N 0.266 109.146 108.800 0.133 0.000 2.384 80 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.668 80 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.668 80 G C 0.330 175.294 174.900 0.108 0.000 1.280 80 G CA -0.231 44.933 45.100 0.106 0.000 0.992 80 G HN 0.135 nan 8.290 nan 0.000 0.512 81 E N -0.110 120.128 120.200 0.062 0.000 2.085 81 E HA -0.059 4.290 4.350 -0.001 0.000 0.194 81 E C 0.802 177.464 176.600 0.104 0.000 0.994 81 E CA 1.494 57.919 56.400 0.040 0.000 0.801 81 E CB -0.077 29.622 29.700 -0.001 0.000 0.743 81 E HN 0.447 nan 8.360 nan 0.000 0.453 82 K N -0.726 119.760 120.400 0.143 0.000 2.435 82 K HA 0.371 4.691 4.320 -0.001 0.000 0.251 82 K C -0.979 175.801 176.600 0.300 0.000 0.954 82 K CA -0.747 55.642 56.287 0.171 0.000 0.820 82 K CB 1.894 34.433 32.500 0.066 0.000 1.292 82 K HN 0.018 nan 8.250 nan 0.000 0.436 83 F N -1.137 118.864 119.950 0.085 0.000 2.640 83 F HA 0.508 5.035 4.527 -0.001 0.000 0.324 83 F C -0.085 175.729 175.800 0.022 0.000 1.077 83 F CA -1.280 56.756 58.000 0.060 0.000 0.965 83 F CB 0.885 39.944 39.000 0.098 0.000 1.351 83 F HN 0.382 nan 8.300 nan 0.000 0.487 84 E N 0.502 120.726 120.200 0.039 0.000 2.392 84 E HA 0.055 4.405 4.350 -0.001 0.000 0.259 84 E C -1.068 175.415 176.600 -0.194 0.000 1.108 84 E CA -0.373 55.984 56.400 -0.072 0.000 0.916 84 E CB 0.404 30.101 29.700 -0.005 0.000 0.989 84 E HN 0.595 nan 8.360 nan 0.000 0.432 85 D N 2.154 122.447 120.400 -0.178 0.000 2.382 85 D HA -0.043 4.597 4.640 -0.001 0.000 0.259 85 D C 0.804 176.942 176.300 -0.269 0.000 1.224 85 D CA 0.275 54.115 54.000 -0.266 0.000 0.894 85 D CB 0.945 41.614 40.800 -0.220 0.000 1.127 85 D HN 0.641 nan 8.370 nan 0.000 0.487 86 E N 2.716 122.776 120.200 -0.234 0.000 2.028 86 E HA -0.212 4.138 4.350 -0.001 0.000 0.191 86 E C 0.107 176.578 176.600 -0.215 0.000 0.988 86 E CA 1.057 57.371 56.400 -0.143 0.000 0.799 86 E CB 0.321 29.993 29.700 -0.047 0.000 0.755 86 E HN 0.664 nan 8.360 nan 0.000 0.447 87 N N -3.037 115.439 118.700 -0.374 0.000 3.355 87 N HA 0.095 4.835 4.740 -0.001 0.000 0.238 87 N C -1.423 173.743 175.510 -0.573 0.000 1.466 87 N CA -0.659 52.173 53.050 -0.363 0.000 0.882 87 N CB -0.031 38.385 38.487 -0.119 0.000 1.406 87 N HN -0.054 nan 8.380 nan 0.000 0.500 88 F N 0.034 120.008 119.950 0.040 0.000 2.881 88 F HA 0.537 5.063 4.527 -0.001 0.000 0.343 88 F C 1.121 176.938 175.800 0.029 0.000 1.233 88 F CA -0.692 57.337 58.000 0.047 0.000 1.262 88 F CB -0.215 38.820 39.000 0.058 0.000 0.980 88 F HN 0.436 nan 8.300 nan 0.000 0.506 89 I N -0.164 120.469 120.570 0.106 0.000 2.163 89 I HA -0.222 3.947 4.170 -0.001 0.000 0.243 89 I C 0.933 177.073 176.117 0.038 0.000 1.085 89 I CA 1.306 62.641 61.300 0.059 0.000 1.347 89 I CB -0.097 37.910 38.000 0.013 0.000 1.044 89 I HN 0.014 nan 8.210 nan 0.000 0.408 90 L N 1.324 122.561 121.223 0.023 0.000 2.357 90 L HA 0.304 4.643 4.340 -0.001 0.000 0.273 90 L C -0.103 176.754 176.870 -0.023 0.000 1.080 90 L CA -0.555 54.267 54.840 -0.030 0.000 0.803 90 L CB 0.745 42.767 42.059 -0.061 0.000 1.174 90 L HN -0.008 nan 8.230 nan 0.000 0.443 91 K N 0.365 120.735 120.400 -0.050 0.000 2.295 91 K HA 0.398 4.717 4.320 -0.001 0.000 0.239 91 K C -0.857 175.680 176.600 -0.104 0.000 0.991 91 K CA -0.952 55.321 56.287 -0.024 0.000 0.845 91 K CB 1.185 33.712 32.500 0.045 0.000 1.197 91 K HN 0.395 nan 8.250 nan 0.000 0.441 92 H N 0.789 119.873 119.070 0.024 0.000 3.014 92 H HA 0.078 4.634 4.556 -0.001 0.000 0.266 92 H C 0.774 176.104 175.328 0.003 0.000 1.455 92 H CA 0.050 56.100 56.048 0.003 0.000 1.402 92 H CB -0.177 29.572 29.762 -0.021 0.000 1.626 92 H HN 0.594 nan 8.280 nan 0.000 0.520 93 T N -0.772 113.824 114.554 0.071 0.000 3.065 93 T HA 0.380 4.730 4.350 -0.001 0.000 0.252 93 T C 1.120 175.857 174.700 0.062 0.000 1.099 93 T CA 0.234 62.367 62.100 0.057 0.000 1.063 93 T CB 0.507 69.389 68.868 0.024 0.000 0.948 93 T HN 0.642 nan 8.240 nan 0.000 0.506 94 G N 1.104 109.947 108.800 0.071 0.000 2.333 94 G HA2 0.425 4.384 3.960 -0.001 0.000 0.288 94 G HA3 0.425 4.384 3.960 -0.001 0.000 0.288 94 G C -3.317 171.624 174.900 0.069 0.000 1.286 94 G CA -1.146 43.997 45.100 0.071 0.000 0.865 94 G HN -0.006 nan 8.290 nan 0.000 0.506 95 P HA 0.359 nan 4.420 nan 0.000 0.265 95 P C 1.016 178.338 177.300 0.037 0.000 1.193 95 P CA 2.142 65.276 63.100 0.057 0.000 0.765 95 P CB 0.924 32.652 31.700 0.047 0.000 0.823 96 G N 2.559 111.380 108.800 0.034 0.000 2.234 96 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.235 96 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.235 96 G C 0.233 175.124 174.900 -0.014 0.000 0.997 96 G CA -0.542 44.566 45.100 0.013 0.000 0.623 96 G HN 0.466 nan 8.290 nan 0.000 0.514 97 I N 1.456 122.011 120.570 -0.024 0.000 2.683 97 I HA 0.281 4.450 4.170 -0.001 0.000 0.286 97 I C 0.494 176.466 176.117 -0.241 0.000 1.175 97 I CA -0.114 61.124 61.300 -0.104 0.000 1.429 97 I CB 0.989 38.946 38.000 -0.072 0.000 1.371 97 I HN 0.234 nan 8.210 nan 0.000 0.569 98 L N 7.146 128.099 121.223 -0.450 0.000 2.296 98 L HA 0.490 4.830 4.340 -0.001 0.000 0.286 98 L C -0.190 176.106 176.870 -0.957 0.000 1.023 98 L CA 0.436 54.822 54.840 -0.757 0.000 0.812 98 L CB 1.480 42.874 42.059 -1.108 0.000 1.223 98 L HN 0.630 nan 8.230 nan 0.000 0.421 99 S N 4.828 120.034 115.700 -0.822 0.000 2.588 99 S HA 0.696 5.166 4.470 -0.001 0.000 0.275 99 S C -0.831 173.752 174.600 -0.028 0.000 1.130 99 S CA -0.852 57.049 58.200 -0.498 0.000 0.855 99 S CB 1.175 63.937 63.200 -0.730 0.000 1.116 99 S HN 0.566 nan 8.310 nan 0.000 0.472 100 M N 3.160 122.995 119.600 0.391 0.000 2.162 100 M HA 0.384 4.863 4.480 -0.001 0.000 0.356 100 M C 0.545 177.243 176.300 0.664 0.000 1.303 100 M CA -0.341 55.243 55.300 0.473 0.000 1.116 100 M CB 0.234 33.003 32.600 0.281 0.000 1.632 100 M HN 0.795 nan 8.290 nan 0.000 0.469 101 A N 4.874 128.061 122.820 0.611 0.000 2.386 101 A HA 0.529 4.848 4.320 -0.001 0.000 0.248 101 A C 0.236 178.055 177.584 0.392 0.000 1.082 101 A CA -0.238 52.122 52.037 0.539 0.000 0.789 101 A CB 0.070 19.265 19.000 0.325 0.000 1.025 101 A HN 0.968 nan 8.150 nan 0.000 0.490 102 N N -1.715 117.198 118.700 0.355 0.000 3.106 102 N HA 0.583 5.323 4.740 -0.001 0.000 0.253 102 N C -0.812 174.773 175.510 0.124 0.000 1.506 102 N CA -0.085 53.060 53.050 0.158 0.000 0.876 102 N CB 1.173 39.688 38.487 0.046 0.000 1.452 102 N HN 0.738 nan 8.380 nan 0.000 0.542 103 A N -0.838 122.015 122.820 0.055 0.000 2.749 103 A HA 0.806 5.125 4.320 -0.001 0.000 0.299 103 A C 0.634 178.230 177.584 0.019 0.000 1.105 103 A CA 0.220 52.285 52.037 0.046 0.000 0.987 103 A CB -1.231 17.789 19.000 0.033 0.000 1.180 103 A HN 1.683 nan 8.150 nan 0.000 0.528 104 G N -0.277 108.521 108.800 -0.005 0.000 2.371 104 G HA2 0.186 4.145 3.960 -0.001 0.000 0.663 104 G HA3 0.186 4.145 3.960 -0.001 0.000 0.663 104 G C -3.498 171.387 174.900 -0.026 0.000 1.311 104 G CA -0.866 44.224 45.100 -0.017 0.000 0.985 104 G HN 0.072 nan 8.290 nan 0.000 0.566 105 P HA 0.249 nan 4.420 nan 0.000 0.265 105 P C 0.359 177.659 177.300 -0.000 0.000 1.193 105 P CA 0.738 63.847 63.100 0.015 0.000 0.765 105 P CB -0.063 31.653 31.700 0.026 0.000 0.823 106 N N -0.190 118.503 118.700 -0.012 0.000 2.727 106 N HA -0.167 4.572 4.740 -0.001 0.000 0.249 106 N C -0.227 175.245 175.510 -0.064 0.000 1.048 106 N CA 1.098 54.117 53.050 -0.053 0.000 0.714 106 N CB -1.899 36.578 38.487 -0.017 0.000 0.959 106 N HN 0.564 nan 8.380 nan 0.000 0.544 107 T N -4.613 109.892 114.554 -0.080 0.000 3.339 107 T HA 0.149 4.499 4.350 -0.001 0.000 0.292 107 T C 0.041 174.690 174.700 -0.086 0.000 1.012 107 T CA -0.676 61.391 62.100 -0.056 0.000 0.937 107 T CB 0.172 69.029 68.868 -0.019 0.000 1.164 107 T HN 0.124 nan 8.240 nan 0.000 0.509 108 N N 1.495 120.049 118.700 -0.243 0.000 2.454 108 N HA 0.351 5.090 4.740 -0.001 0.000 0.260 108 N C 0.751 176.210 175.510 -0.086 0.000 1.218 108 N CA 0.592 53.446 53.050 -0.327 0.000 0.904 108 N CB 1.567 39.460 38.487 -0.991 0.000 1.065 108 N HN 0.581 nan 8.380 nan 0.000 0.462 109 G N 0.418 109.290 108.800 0.121 0.000 2.844 109 G HA2 0.060 4.020 3.960 -0.001 0.000 0.204 109 G HA3 0.060 4.020 3.960 -0.001 0.000 0.204 109 G C 0.629 175.737 174.900 0.347 0.000 1.815 109 G CA 0.081 45.322 45.100 0.235 0.000 0.739 109 G HN 0.531 nan 8.290 nan 0.000 0.807 110 S N -0.807 115.068 115.700 0.292 0.000 2.589 110 S HA 0.275 4.745 4.470 -0.001 0.000 0.235 110 S C 0.680 175.641 174.600 0.601 0.000 1.051 110 S CA -0.150 58.339 58.200 0.483 0.000 0.978 110 S CB 0.184 63.701 63.200 0.529 0.000 0.929 110 S HN 0.398 nan 8.310 nan 0.000 0.523 111 Q N 1.304 121.314 119.800 0.350 0.000 2.352 111 Q HA 0.508 4.847 4.340 -0.001 0.000 0.260 111 Q C -0.813 175.412 176.000 0.377 0.000 0.976 111 Q CA -0.057 55.895 55.803 0.248 0.000 0.881 111 Q CB 0.534 29.350 28.738 0.129 0.000 1.235 111 Q HN 0.653 nan 8.270 nan 0.000 0.419 112 F N -0.230 119.889 119.950 0.282 0.000 2.664 112 F HA 0.779 5.306 4.527 -0.001 0.000 0.317 112 F C -1.270 174.702 175.800 0.287 0.000 1.108 112 F CA -1.741 56.439 58.000 0.300 0.000 0.957 112 F CB 1.068 40.259 39.000 0.318 0.000 1.365 112 F HN 0.430 nan 8.300 nan 0.000 0.475 113 F N -0.182 119.921 119.950 0.255 0.000 2.599 113 F HA 0.850 5.376 4.527 -0.001 0.000 0.311 113 F C -1.739 174.176 175.800 0.190 0.000 1.076 113 F CA -1.658 56.411 58.000 0.116 0.000 0.937 113 F CB 1.654 40.593 39.000 -0.103 0.000 1.282 113 F HN 0.449 nan 8.300 nan 0.000 0.460 114 I N 2.892 123.650 120.570 0.313 0.000 2.355 114 I HA 0.313 4.482 4.170 -0.001 0.000 0.288 114 I C -0.516 175.708 176.117 0.180 0.000 0.999 114 I CA -0.697 60.712 61.300 0.181 0.000 1.163 114 I CB 1.225 39.410 38.000 0.309 0.000 1.316 114 I HN 0.709 nan 8.210 nan 0.000 0.454 115 C N 3.744 123.120 119.300 0.127 0.000 2.662 115 C HA 0.170 4.629 4.460 -0.001 0.000 0.420 115 C C 1.780 176.841 174.990 0.119 0.000 1.314 115 C CA -0.151 58.965 59.018 0.163 0.000 1.963 115 C CB 0.053 27.892 27.740 0.165 0.000 2.686 115 C HN 0.882 nan 8.230 nan 0.000 0.609 116 T N -1.498 113.133 114.554 0.128 0.000 3.084 116 T HA 0.550 4.900 4.350 -0.001 0.000 0.270 116 T C -0.011 174.761 174.700 0.120 0.000 1.008 116 T CA 0.384 62.547 62.100 0.104 0.000 0.900 116 T CB 0.115 69.037 68.868 0.090 0.000 1.084 116 T HN 1.069 nan 8.240 nan 0.000 0.538 117 A N 0.637 123.549 122.820 0.154 0.000 2.602 117 A HA 0.684 5.004 4.320 -0.001 0.000 0.290 117 A C -1.182 176.493 177.584 0.151 0.000 1.114 117 A CA -1.007 51.124 52.037 0.157 0.000 0.683 117 A CB 1.178 20.302 19.000 0.207 0.000 1.281 117 A HN 0.084 nan 8.150 nan 0.000 0.416 118 K N 1.441 121.922 120.400 0.136 0.000 2.379 118 K HA 0.307 4.626 4.320 -0.001 0.000 0.284 118 K C -0.312 176.347 176.600 0.098 0.000 1.044 118 K CA 0.807 57.164 56.287 0.116 0.000 0.974 118 K CB 0.229 32.794 32.500 0.109 0.000 0.962 118 K HN 0.806 nan 8.250 nan 0.000 0.474 119 T N 1.053 115.576 114.554 -0.052 0.000 3.427 119 T HA 0.152 4.501 4.350 -0.001 0.000 0.306 119 T C 0.819 175.132 174.700 -0.644 0.000 1.733 119 T CA -0.687 61.056 62.100 -0.595 0.000 1.599 119 T CB 0.182 68.647 68.868 -0.672 0.000 0.964 119 T HN 0.656 nan 8.240 nan 0.000 0.701 120 E N 0.877 120.981 120.200 -0.160 0.000 2.268 120 E HA -0.153 4.197 4.350 -0.001 0.000 0.195 120 E C 1.398 177.996 176.600 -0.003 0.000 0.995 120 E CA 0.660 57.057 56.400 -0.005 0.000 0.836 120 E CB -0.516 29.254 29.700 0.116 0.000 0.763 120 E HN 0.933 nan 8.360 nan 0.000 0.491 121 W N 1.255 122.560 121.300 0.007 0.000 2.611 121 W HA 0.119 4.779 4.660 -0.001 0.000 0.251 121 W C 1.221 177.737 176.519 -0.004 0.000 1.265 121 W CA 0.100 57.439 57.345 -0.009 0.000 1.295 121 W CB -0.251 29.186 29.460 -0.038 0.000 1.129 121 W HN -0.091 nan 8.180 nan 0.000 0.630 122 L N 1.066 121.937 121.223 -0.586 0.000 2.558 122 L HA 0.094 4.434 4.340 -0.001 0.000 0.225 122 L C 0.293 177.120 176.870 -0.072 0.000 1.128 122 L CA -0.032 54.570 54.840 -0.396 0.000 0.868 122 L CB -0.802 40.742 42.059 -0.858 0.000 1.006 122 L HN -0.222 nan 8.230 nan 0.000 0.454 123 D N 1.303 121.718 120.400 0.026 0.000 2.458 123 D HA 0.225 4.865 4.640 -0.001 0.000 0.243 123 D C 1.285 177.583 176.300 -0.002 0.000 1.146 123 D CA 1.307 55.414 54.000 0.178 0.000 0.877 123 D CB 1.098 41.984 40.800 0.144 0.000 1.176 123 D HN 0.268 nan 8.370 nan 0.000 0.461 124 G N 2.297 111.029 108.800 -0.113 0.000 2.179 124 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.260 124 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.260 124 G C 1.054 175.250 174.900 -1.174 0.000 0.977 124 G CA 0.519 45.160 45.100 -0.764 0.000 0.641 124 G HN 0.532 nan 8.290 nan 0.000 0.533 125 K N -0.940 119.193 120.400 -0.445 0.000 2.403 125 K HA 0.175 4.494 4.320 -0.001 0.000 0.199 125 K C 0.312 176.894 176.600 -0.030 0.000 1.199 125 K CA 0.032 56.170 56.287 -0.248 0.000 0.924 125 K CB 0.579 33.038 32.500 -0.069 0.000 1.137 125 K HN 0.517 nan 8.250 nan 0.000 0.510 126 H N 0.703 120.016 119.070 0.404 0.000 2.538 126 H HA 0.241 4.797 4.556 -0.001 0.000 0.353 126 H C -0.782 174.912 175.328 0.610 0.000 1.109 126 H CA -0.750 55.624 56.048 0.543 0.000 1.192 126 H CB 2.340 32.459 29.762 0.595 0.000 1.555 126 H HN -0.228 nan 8.280 nan 0.000 0.518 127 V N 4.335 124.537 119.914 0.480 0.000 2.405 127 V HA -0.003 4.116 4.120 -0.001 0.000 0.264 127 V C 0.599 176.847 176.094 0.256 0.000 1.048 127 V CA -0.374 62.068 62.300 0.237 0.000 0.966 127 V CB 0.675 32.499 31.823 0.001 0.000 1.015 127 V HN 0.419 nan 8.190 nan 0.000 0.477 128 V N 7.139 127.121 119.914 0.113 0.000 2.530 128 V HA 0.250 4.370 4.120 -0.001 0.000 0.282 128 V C 0.517 176.703 176.094 0.153 0.000 1.048 128 V CA 0.272 62.551 62.300 -0.035 0.000 0.997 128 V CB 0.718 32.399 31.823 -0.236 0.000 0.987 128 V HN 0.946 nan 8.190 nan 0.000 0.477 129 F N 1.838 121.748 119.950 -0.067 0.000 2.974 129 F HA 0.793 5.319 4.527 -0.001 0.000 0.357 129 F C 0.395 176.023 175.800 -0.286 0.000 1.114 129 F CA 0.092 58.070 58.000 -0.036 0.000 1.099 129 F CB 0.219 39.169 39.000 -0.084 0.000 1.205 129 F HN 0.598 nan 8.300 nan 0.000 0.535 130 G N 1.173 109.423 108.800 -0.917 0.000 2.488 130 G HA2 0.536 4.495 3.960 -0.001 0.000 0.301 130 G HA3 0.536 4.495 3.960 -0.001 0.000 0.301 130 G C -2.173 172.199 174.900 -0.880 0.000 1.339 130 G CA -0.807 43.454 45.100 -1.399 0.000 0.803 130 G HN 0.405 nan 8.290 nan 0.000 0.482 131 K N -1.145 118.853 120.400 -0.669 0.000 2.551 131 K HA 0.683 5.003 4.320 -0.001 0.000 0.269 131 K C -1.036 175.503 176.600 -0.101 0.000 0.949 131 K CA -0.930 55.226 56.287 -0.219 0.000 0.849 131 K CB 2.126 34.637 32.500 0.018 0.000 1.411 131 K HN 0.423 nan 8.250 nan 0.000 0.432 132 V N 3.134 123.023 119.914 -0.042 0.000 2.599 132 V HA -0.033 4.087 4.120 -0.001 0.000 0.300 132 V C 1.197 177.204 176.094 -0.146 0.000 1.034 132 V CA 0.367 62.571 62.300 -0.161 0.000 1.115 132 V CB 0.855 32.587 31.823 -0.152 0.000 0.934 132 V HN 0.903 nan 8.190 nan 0.000 0.485 133 K N 3.315 123.595 120.400 -0.201 0.000 2.230 133 K HA 0.183 4.502 4.320 -0.001 0.000 0.219 133 K C 0.782 177.306 176.600 -0.126 0.000 1.033 133 K CA -0.048 56.164 56.287 -0.124 0.000 0.937 133 K CB 0.225 32.662 32.500 -0.105 0.000 1.018 133 K HN 0.810 nan 8.250 nan 0.000 0.463 134 E N -1.046 119.059 120.200 -0.158 0.000 2.214 134 E HA 0.319 4.668 4.350 -0.001 0.000 0.274 134 E C -0.464 176.037 176.600 -0.165 0.000 0.977 134 E CA -0.019 56.303 56.400 -0.130 0.000 0.827 134 E CB 1.472 31.112 29.700 -0.100 0.000 1.130 134 E HN 0.561 nan 8.360 nan 0.000 0.394 135 G N 3.483 112.215 108.800 -0.113 0.000 2.130 135 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.216 135 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.216 135 G C 0.425 175.268 174.900 -0.095 0.000 0.999 135 G CA 0.344 45.383 45.100 -0.101 0.000 0.686 135 G HN 0.568 nan 8.290 nan 0.000 0.515 136 M N 1.791 121.341 119.600 -0.083 0.000 2.213 136 M HA -0.013 4.467 4.480 -0.001 0.000 0.263 136 M C 2.378 178.656 176.300 -0.038 0.000 1.062 136 M CA 2.371 57.636 55.300 -0.058 0.000 1.105 136 M CB -0.401 32.173 32.600 -0.043 0.000 1.385 136 M HN 0.538 nan 8.290 nan 0.000 0.417 137 N N 0.339 119.018 118.700 -0.035 0.000 2.309 137 N HA -0.160 4.580 4.740 -0.001 0.000 0.182 137 N C 1.393 176.890 175.510 -0.021 0.000 1.018 137 N CA 1.475 54.510 53.050 -0.025 0.000 0.876 137 N CB -0.810 37.664 38.487 -0.021 0.000 0.972 137 N HN 0.349 nan 8.380 nan 0.000 0.434 138 I N 0.936 121.492 120.570 -0.022 0.000 2.252 138 I HA -0.102 4.067 4.170 -0.001 0.000 0.245 138 I C 2.324 178.432 176.117 -0.014 0.000 1.102 138 I CA 0.437 61.732 61.300 -0.007 0.000 1.385 138 I CB -1.113 36.885 38.000 -0.003 0.000 1.064 138 I HN -0.033 nan 8.210 nan 0.000 0.414 139 V N 1.042 120.940 119.914 -0.028 0.000 2.343 139 V HA -0.250 3.869 4.120 -0.001 0.000 0.247 139 V C 2.442 178.520 176.094 -0.027 0.000 1.051 139 V CA 1.639 63.922 62.300 -0.027 0.000 1.036 139 V CB -0.740 31.080 31.823 -0.006 0.000 0.654 139 V HN 0.415 nan 8.190 nan 0.000 0.451 140 E N 0.314 120.498 120.200 -0.026 0.000 2.110 140 E HA -0.193 4.157 4.350 -0.001 0.000 0.193 140 E C 2.316 178.873 176.600 -0.070 0.000 0.988 140 E CA 1.317 57.694 56.400 -0.037 0.000 0.804 140 E CB -0.346 29.335 29.700 -0.032 0.000 0.745 140 E HN 0.617 nan 8.360 nan 0.000 0.458 141 A N 0.833 123.618 122.820 -0.058 0.000 1.898 141 A HA -0.178 4.141 4.320 -0.001 0.000 0.216 141 A C 2.131 179.663 177.584 -0.087 0.000 1.181 141 A CA 1.278 53.261 52.037 -0.089 0.000 0.620 141 A CB -0.406 18.599 19.000 0.010 0.000 0.819 141 A HN 0.131 nan 8.150 nan 0.000 0.442 142 M N -0.981 118.631 119.600 0.020 0.000 2.117 142 M HA -0.178 4.301 4.480 -0.001 0.000 0.262 142 M C 2.171 178.490 176.300 0.032 0.000 1.065 142 M CA 1.971 57.323 55.300 0.087 0.000 1.114 142 M CB -0.367 32.191 32.600 -0.071 0.000 1.361 142 M HN 0.617 nan 8.290 nan 0.000 0.408 143 E N 0.679 120.856 120.200 -0.038 0.000 2.118 143 E HA -0.211 4.138 4.350 -0.001 0.000 0.195 143 E C 1.938 178.497 176.600 -0.069 0.000 0.992 143 E CA 1.176 57.559 56.400 -0.027 0.000 0.804 143 E CB 0.076 29.766 29.700 -0.018 0.000 0.741 143 E HN 0.446 nan 8.360 nan 0.000 0.458 144 R N -0.737 119.641 120.500 -0.204 0.000 2.237 144 R HA -0.087 4.252 4.340 -0.001 0.000 0.219 144 R C 1.165 177.264 176.300 -0.336 0.000 1.080 144 R CA 0.653 56.569 56.100 -0.307 0.000 0.995 144 R CB -0.051 29.988 30.300 -0.435 0.000 0.875 144 R HN 0.196 nan 8.270 nan 0.000 0.462 145 F N -0.262 119.692 119.950 0.008 0.000 2.732 145 F HA 0.229 4.756 4.527 -0.001 0.000 0.303 145 F C 1.593 177.406 175.800 0.022 0.000 1.110 145 F CA -0.327 57.681 58.000 0.013 0.000 1.355 145 F CB -0.146 38.860 39.000 0.010 0.000 1.081 145 F HN -0.060 nan 8.300 nan 0.000 0.565 146 G N -0.410 108.470 108.800 0.133 0.000 2.531 146 G HA2 0.555 4.515 3.960 -0.001 0.000 0.281 146 G HA3 0.555 4.515 3.960 -0.001 0.000 0.281 146 G C -0.485 174.465 174.900 0.083 0.000 1.382 146 G CA 0.062 45.224 45.100 0.104 0.000 1.045 146 G HN 0.229 nan 8.290 nan 0.000 0.533 147 S N -2.593 113.152 115.700 0.075 0.000 2.672 147 S HA 0.418 4.888 4.470 -0.001 0.000 0.271 147 S C 0.811 175.451 174.600 0.066 0.000 1.171 147 S CA -0.787 57.451 58.200 0.063 0.000 0.817 147 S CB 1.652 64.889 63.200 0.061 0.000 1.150 147 S HN 0.343 nan 8.310 nan 0.000 0.478 148 R N 1.893 122.425 120.500 0.054 0.000 2.105 148 R HA -0.065 4.275 4.340 -0.001 0.000 0.239 148 R C 1.367 177.705 176.300 0.063 0.000 1.135 148 R CA 2.104 58.236 56.100 0.053 0.000 0.967 148 R CB -1.533 28.785 30.300 0.031 0.000 0.861 148 R HN 0.905 nan 8.270 nan 0.000 0.442 149 N N -0.915 117.820 118.700 0.058 0.000 2.270 149 N HA 0.064 4.804 4.740 -0.001 0.000 0.198 149 N C 0.942 176.495 175.510 0.071 0.000 1.117 149 N CA 0.762 53.849 53.050 0.061 0.000 0.845 149 N CB 0.591 39.106 38.487 0.048 0.000 0.980 149 N HN 0.276 nan 8.380 nan 0.000 0.486 150 G N 0.177 109.021 108.800 0.074 0.000 2.234 150 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.235 150 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.235 150 G C -0.055 174.886 174.900 0.068 0.000 0.997 150 G CA 0.144 45.283 45.100 0.065 0.000 0.623 150 G HN 0.625 nan 8.290 nan 0.000 0.514 151 K N 2.323 122.767 120.400 0.073 0.000 2.451 151 K HA 0.391 4.710 4.320 -0.001 0.000 0.280 151 K C 0.915 177.565 176.600 0.084 0.000 1.020 151 K CA 0.704 57.037 56.287 0.077 0.000 1.008 151 K CB 0.117 32.657 32.500 0.066 0.000 0.917 151 K HN 0.411 nan 8.250 nan 0.000 0.478 152 T N 0.475 115.084 114.554 0.092 0.000 2.909 152 T HA 0.126 4.475 4.350 -0.001 0.000 0.286 152 T C 1.082 175.836 174.700 0.091 0.000 1.002 152 T CA -0.483 61.681 62.100 0.107 0.000 1.074 152 T CB 1.592 70.528 68.868 0.113 0.000 0.984 152 T HN 0.569 nan 8.240 nan 0.000 0.495 153 S N 0.628 116.399 115.700 0.118 0.000 2.528 153 S HA 0.204 4.674 4.470 -0.001 0.000 0.219 153 S C 0.492 175.104 174.600 0.020 0.000 0.985 153 S CA -0.273 57.982 58.200 0.091 0.000 0.914 153 S CB -0.194 63.093 63.200 0.146 0.000 0.776 153 S HN 0.658 nan 8.310 nan 0.000 0.526 154 K N 0.871 121.246 120.400 -0.041 0.000 2.482 154 K HA 0.357 4.676 4.320 -0.001 0.000 0.257 154 K C -1.376 175.170 176.600 -0.091 0.000 0.969 154 K CA -0.706 55.484 56.287 -0.161 0.000 0.842 154 K CB 1.848 34.057 32.500 -0.485 0.000 1.359 154 K HN -0.035 nan 8.250 nan 0.000 0.441 155 K N 2.626 122.981 120.400 -0.075 0.000 2.338 155 K HA 0.201 4.521 4.320 -0.001 0.000 0.290 155 K C -0.169 176.423 176.600 -0.013 0.000 1.069 155 K CA -0.384 55.892 56.287 -0.017 0.000 0.941 155 K CB -0.571 31.922 32.500 -0.012 0.000 1.023 155 K HN 0.400 nan 8.250 nan 0.000 0.477 156 I N 5.235 125.838 120.570 0.055 0.000 2.307 156 I HA 0.292 4.462 4.170 -0.001 0.000 0.289 156 I C 0.716 176.952 176.117 0.198 0.000 1.021 156 I CA -0.319 61.038 61.300 0.094 0.000 1.224 156 I CB 0.654 38.721 38.000 0.111 0.000 1.376 156 I HN 0.844 nan 8.210 nan 0.000 0.470 157 T N 3.847 118.497 114.554 0.161 0.000 2.916 157 T HA 0.700 5.050 4.350 -0.001 0.000 0.292 157 T C -0.144 174.667 174.700 0.183 0.000 1.055 157 T CA -0.755 61.451 62.100 0.176 0.000 1.009 157 T CB 2.121 71.047 68.868 0.096 0.000 1.118 157 T HN 0.273 nan 8.240 nan 0.000 0.497 158 I N 2.552 123.203 120.570 0.135 0.000 2.269 158 I HA 0.334 4.504 4.170 -0.001 0.000 0.293 158 I C 1.589 177.734 176.117 0.048 0.000 1.106 158 I CA -0.773 60.557 61.300 0.050 0.000 1.248 158 I CB 0.641 38.524 38.000 -0.194 0.000 1.444 158 I HN 0.969 nan 8.210 nan 0.000 0.497 159 A N 4.272 127.144 122.820 0.086 0.000 1.969 159 A HA -0.081 4.239 4.320 -0.001 0.000 0.218 159 A C 0.727 178.358 177.584 0.079 0.000 1.169 159 A CA 1.383 53.466 52.037 0.077 0.000 0.635 159 A CB -0.073 18.978 19.000 0.085 0.000 0.810 159 A HN 0.665 nan 8.150 nan 0.000 0.445 160 D N -3.155 117.313 120.400 0.113 0.000 2.609 160 D HA 0.524 5.164 4.640 -0.001 0.000 0.239 160 D C -1.230 175.129 176.300 0.099 0.000 1.229 160 D CA 0.177 54.252 54.000 0.126 0.000 0.808 160 D CB 1.870 42.802 40.800 0.220 0.000 1.448 160 D HN 0.516 nan 8.370 nan 0.000 0.433 161 C N 0.295 119.545 119.300 -0.085 0.000 3.312 161 C HA 1.110 5.569 4.460 -0.001 0.000 0.332 161 C C 0.089 174.647 174.990 -0.719 0.000 1.340 161 C CA -0.058 58.689 59.018 -0.452 0.000 1.265 161 C CB 1.156 28.838 27.740 -0.097 0.000 1.563 161 C HN 0.848 nan 8.230 nan 0.000 0.471 162 G N 0.189 108.286 108.800 -1.171 0.000 2.341 162 G HA2 0.525 4.484 3.960 -0.001 0.000 0.299 162 G HA3 0.525 4.484 3.960 -0.001 0.000 0.299 162 G C -2.378 172.343 174.900 -0.298 0.000 1.274 162 G CA -0.349 44.416 45.100 -0.558 0.000 0.853 162 G HN 1.119 nan 8.290 nan 0.000 0.493 163 Q N -0.225 119.599 119.800 0.039 0.000 2.312 163 Q HA 0.702 5.041 4.340 -0.001 0.000 0.263 163 Q C -0.735 175.413 176.000 0.246 0.000 0.995 163 Q CA -0.687 55.193 55.803 0.128 0.000 0.853 163 Q CB 1.543 30.315 28.738 0.056 0.000 1.300 163 Q HN 0.490 nan 8.270 nan 0.000 0.448 164 L N 2.880 124.245 121.223 0.237 0.000 2.379 164 L HA 0.540 4.880 4.340 -0.001 0.000 0.269 164 L C 0.593 177.517 176.870 0.090 0.000 1.084 164 L CA 0.488 55.428 54.840 0.167 0.000 0.802 164 L CB 1.100 43.242 42.059 0.138 0.000 1.175 164 L HN 1.078 nan 8.230 nan 0.000 0.448 165 E N 0.000 120.234 120.200 0.057 0.000 2.725 165 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 165 E CA 0.000 56.422 56.400 0.037 0.000 0.976 165 E CB 0.000 29.718 29.700 0.030 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440