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 2rma_1_C 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 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.312 55.300 0.021 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 V N 4.548 124.478 119.914 0.028 0.000 2.557 2 V HA -0.039 nan 4.120 nan 0.000 0.301 2 V C -0.382 175.739 176.094 0.045 0.000 1.026 2 V CA 0.771 63.092 62.300 0.035 0.000 1.137 2 V CB 1.005 32.846 31.823 0.029 0.000 0.917 2 V HN 0.536 8.740 8.190 0.023 0.000 0.484 3 N N 7.715 126.451 118.700 0.059 0.000 2.492 3 N HA 0.133 nan 4.740 nan 0.000 0.262 3 N C -1.808 173.736 175.510 0.056 0.000 1.202 3 N CA -1.521 51.572 53.050 0.073 0.000 0.926 3 N CB 0.434 38.989 38.487 0.112 0.000 1.078 3 N HN 0.041 8.458 8.380 0.061 0.000 0.454 4 P HA 0.037 nan 4.420 nan 0.000 0.274 4 P C -1.406 175.923 177.300 0.047 0.000 1.237 4 P CA -0.245 62.884 63.100 0.049 0.000 0.793 4 P CB 1.047 32.777 31.700 0.051 0.000 0.977 5 T N 0.343 114.935 114.554 0.062 0.000 2.792 5 T HA 0.571 nan 4.350 nan 0.000 0.280 5 T C -1.270 173.502 174.700 0.120 0.000 0.990 5 T CA -0.380 61.766 62.100 0.077 0.000 0.960 5 T CB 1.907 70.815 68.868 0.066 0.000 0.939 5 T HN -0.027 8.111 8.240 0.064 0.141 0.439 6 V N 0.215 120.221 119.914 0.153 0.000 2.919 6 V HA 1.213 nan 4.120 nan 0.000 0.316 6 V C -2.207 174.008 176.094 0.201 0.000 1.077 6 V CA -3.640 58.749 62.300 0.149 0.000 0.977 6 V CB 2.748 34.652 31.823 0.136 0.000 1.039 6 V HN 0.385 8.675 8.190 0.166 0.000 0.441 7 F N -2.439 117.601 119.950 0.149 0.000 2.603 7 F HA 1.032 nan 4.527 nan 0.000 0.317 7 F C -2.448 173.562 175.800 0.350 0.000 1.066 7 F CA -3.335 54.731 58.000 0.111 0.000 0.941 7 F CB 3.548 42.587 39.000 0.065 0.000 1.291 7 F HN 0.363 8.476 8.300 -0.312 0.000 0.472 8 F N -0.993 119.122 119.950 0.275 0.000 2.539 8 F HA 0.413 nan 4.527 nan 0.000 0.318 8 F C -1.514 174.477 175.800 0.318 0.000 1.135 8 F CA -2.907 55.242 58.000 0.249 0.000 0.915 8 F CB 2.815 42.036 39.000 0.369 0.000 1.176 8 F HN 0.708 9.257 8.300 0.414 0.000 0.440 9 D N 4.797 125.486 120.400 0.482 0.000 2.359 9 D HA 0.460 nan 4.640 nan 0.000 0.230 9 D C -0.915 175.528 176.300 0.238 0.000 1.118 9 D CA 0.100 54.295 54.000 0.324 0.000 0.844 9 D CB 1.194 42.165 40.800 0.285 0.000 1.059 9 D HN 0.703 9.229 8.370 0.449 0.114 0.493 10 I N 3.263 123.961 120.570 0.214 0.000 2.472 10 I HA 0.474 nan 4.170 nan 0.000 0.290 10 I C -1.561 174.620 176.117 0.107 0.000 1.016 10 I CA -1.333 60.072 61.300 0.174 0.000 1.348 10 I CB 0.324 38.418 38.000 0.157 0.000 1.417 10 I HN 0.651 8.983 8.210 0.205 0.000 0.521 11 A N 6.172 129.040 122.820 0.080 0.000 2.393 11 A HA 0.696 nan 4.320 nan 0.000 0.306 11 A C -2.063 175.512 177.584 -0.015 0.000 1.050 11 A CA -1.446 50.612 52.037 0.034 0.000 0.724 11 A CB 3.291 22.311 19.000 0.034 0.000 1.248 11 A HN 0.752 8.961 8.150 0.099 0.000 0.424 12 V N 2.899 122.770 119.914 -0.072 0.000 2.304 12 V HA 0.259 nan 4.120 nan 0.000 0.269 12 V C -0.164 175.844 176.094 -0.144 0.000 1.036 12 V CA -0.804 61.377 62.300 -0.198 0.000 0.840 12 V CB -1.565 30.055 31.823 -0.337 0.000 1.036 12 V HN 0.660 8.823 8.190 -0.046 0.000 0.466 13 D N 6.917 127.248 120.400 -0.114 0.000 4.365 13 D HA -0.399 nan 4.640 nan 0.000 0.211 13 D C 0.530 176.808 176.300 -0.037 0.000 1.059 13 D CA 3.280 57.238 54.000 -0.069 0.000 2.239 13 D CB -1.046 39.711 40.800 -0.072 0.000 1.164 13 D HN 1.028 9.232 8.370 -0.113 0.098 0.406 14 G N -2.364 106.416 108.800 -0.032 0.000 2.535 14 G HA2 0.074 nan 3.960 nan 0.000 0.191 14 G HA3 0.074 nan 3.960 nan 0.000 0.191 14 G C -0.423 174.473 174.900 -0.006 0.000 1.242 14 G CA 0.300 45.392 45.100 -0.013 0.000 0.797 14 G HN -0.245 7.981 8.290 -0.045 0.038 0.863 15 E N 2.985 123.177 120.200 -0.014 0.000 2.415 15 E HA 0.180 nan 4.350 nan 0.000 0.260 15 E C -1.861 174.744 176.600 0.008 0.000 1.016 15 E CA -2.515 53.884 56.400 -0.002 0.000 0.924 15 E CB -0.453 29.245 29.700 -0.004 0.000 0.961 15 E HN -0.480 7.863 8.360 -0.029 0.000 0.459 16 P HA 0.014 nan 4.420 nan 0.000 0.267 16 P C -1.440 175.884 177.300 0.039 0.000 1.209 16 P CA 0.354 63.475 63.100 0.035 0.000 0.763 16 P CB 0.566 32.287 31.700 0.034 0.000 0.816 17 L N 5.019 126.272 121.223 0.051 0.000 2.269 17 L HA 0.362 nan 4.340 nan 0.000 0.200 17 L C -0.366 176.539 176.870 0.058 0.000 1.069 17 L CA -0.114 54.762 54.840 0.060 0.000 0.804 17 L CB 1.581 43.682 42.059 0.071 0.000 0.987 17 L HN 0.551 8.815 8.230 0.058 0.000 0.468 18 G N -3.584 105.256 108.800 0.067 0.000 2.341 18 G HA2 -0.128 nan 3.960 nan 0.000 0.293 18 G HA3 -0.128 nan 3.960 nan 0.000 0.293 18 G C -3.466 171.485 174.900 0.084 0.000 1.298 18 G CA -0.390 44.744 45.100 0.057 0.000 0.868 18 G HN -0.933 7.405 8.290 0.080 0.000 0.540 19 R N -0.818 119.719 120.500 0.061 0.000 2.514 19 R HA 0.834 nan 4.340 nan 0.000 0.301 19 R C -1.201 175.114 176.300 0.024 0.000 0.962 19 R CA -0.756 55.399 56.100 0.091 0.000 0.882 19 R CB 2.127 32.456 30.300 0.049 0.000 1.143 19 R HN 0.133 8.421 8.270 0.030 0.000 0.452 20 V N 6.308 126.228 119.914 0.010 0.000 2.555 20 V HA 0.570 nan 4.120 nan 0.000 0.302 20 V C -1.427 174.428 176.094 -0.399 0.000 1.038 20 V CA -1.640 60.518 62.300 -0.238 0.000 0.887 20 V CB 2.574 34.210 31.823 -0.311 0.000 0.991 20 V HN 0.624 8.896 8.190 0.137 0.000 0.434 21 S N 3.205 118.609 115.700 -0.493 0.000 2.568 21 S HA 0.978 nan 4.470 nan 0.000 0.302 21 S C -1.048 173.173 174.600 -0.631 0.000 1.082 21 S CA -2.204 55.764 58.200 -0.385 0.000 1.009 21 S CB 2.440 65.571 63.200 -0.116 0.000 1.069 21 S HN 0.686 8.733 8.310 -0.438 0.000 0.500 22 F N -0.308 119.572 119.950 -0.118 0.000 2.551 22 F HA 0.563 nan 4.527 nan 0.000 0.316 22 F C -1.473 174.212 175.800 -0.193 0.000 1.089 22 F CA -1.157 56.715 58.000 -0.213 0.000 0.915 22 F CB 4.021 42.825 39.000 -0.326 0.000 1.186 22 F HN 0.956 9.263 8.300 0.012 0.000 0.456 23 E N 2.088 122.239 120.200 -0.081 0.000 2.197 23 E HA 0.630 nan 4.350 nan 0.000 0.281 23 E C -1.408 174.957 176.600 -0.391 0.000 0.995 23 E CA -1.575 54.741 56.400 -0.141 0.000 0.808 23 E CB 2.478 32.127 29.700 -0.085 0.000 1.093 23 E HN 0.624 8.911 8.360 -0.121 0.000 0.394 24 L N 5.104 126.176 121.223 -0.251 0.000 2.296 24 L HA 0.425 nan 4.340 nan 0.000 0.286 24 L C 0.063 176.848 176.870 -0.142 0.000 1.023 24 L CA -1.527 53.141 54.840 -0.287 0.000 0.812 24 L CB 1.392 43.424 42.059 -0.044 0.000 1.223 24 L HN 0.594 8.763 8.230 -0.100 0.000 0.421 25 F N 3.864 123.818 119.950 0.007 0.000 2.659 25 F HA 0.091 nan 4.527 nan 0.000 0.360 25 F C -0.078 175.741 175.800 0.033 0.000 1.218 25 F CA -2.582 55.423 58.000 0.008 0.000 1.317 25 F CB -2.924 36.064 39.000 -0.019 0.000 1.697 25 F HN 1.028 8.971 8.300 -0.415 0.107 0.637 26 A N 3.511 126.440 122.820 0.182 0.000 2.121 26 A HA -0.264 nan 4.320 nan 0.000 0.218 26 A C 0.638 178.280 177.584 0.097 0.000 1.154 26 A CA 2.454 54.562 52.037 0.119 0.000 0.679 26 A CB -0.727 18.323 19.000 0.084 0.000 0.795 26 A HN 0.108 8.390 8.150 0.165 -0.033 0.458 27 D N -3.343 117.119 120.400 0.104 0.000 2.317 27 D HA -0.162 nan 4.640 nan 0.000 0.211 27 D C 0.916 177.242 176.300 0.043 0.000 0.966 27 D CA 1.455 55.491 54.000 0.060 0.000 0.876 27 D CB 0.029 40.856 40.800 0.046 0.000 0.927 27 D HN -0.364 8.263 8.370 0.139 -0.173 0.519 28 K N -2.452 117.989 120.400 0.068 0.000 2.286 28 K HA 0.233 nan 4.320 nan 0.000 0.203 28 K C 0.729 177.359 176.600 0.051 0.000 1.078 28 K CA 0.278 56.589 56.287 0.041 0.000 0.957 28 K CB 2.612 35.126 32.500 0.024 0.000 1.018 28 K HN -0.422 7.747 8.250 0.123 0.155 0.484 29 V N -4.648 115.322 119.914 0.094 0.000 2.384 29 V HA 0.626 nan 4.120 nan 0.000 0.257 29 V C -2.052 174.094 176.094 0.086 0.000 0.969 29 V CA -3.558 58.791 62.300 0.081 0.000 0.910 29 V CB -0.920 30.972 31.823 0.114 0.000 1.150 29 V HN -0.127 8.146 8.190 0.138 0.000 0.481 30 P HA -0.204 nan 4.420 nan 0.000 0.215 30 P C 1.281 178.606 177.300 0.041 0.000 1.153 30 P CA 2.945 66.073 63.100 0.047 0.000 0.853 30 P CB 0.268 31.983 31.700 0.025 0.000 0.788 31 K N -2.135 118.274 120.400 0.015 0.000 2.031 31 K HA -0.228 nan 4.320 nan 0.000 0.205 31 K C 2.670 179.308 176.600 0.064 0.000 1.049 31 K CA 3.561 59.837 56.287 -0.019 0.000 0.939 31 K CB 0.067 32.472 32.500 -0.157 0.000 0.717 31 K HN -0.259 8.447 8.250 0.011 -0.450 0.438 32 T N 1.743 116.375 114.554 0.129 0.000 2.746 32 T HA -0.255 nan 4.350 nan 0.000 0.267 32 T C 1.681 176.353 174.700 -0.047 0.000 1.039 32 T CA 4.564 66.744 62.100 0.133 0.000 1.142 32 T CB -0.471 68.463 68.868 0.109 0.000 0.866 32 T HN -0.062 8.618 8.240 0.124 -0.365 0.444 33 A N 0.750 123.596 122.820 0.043 0.000 1.902 33 A HA -0.245 nan 4.320 nan 0.000 0.217 33 A C 1.682 179.309 177.584 0.071 0.000 1.181 33 A CA 3.232 55.322 52.037 0.088 0.000 0.623 33 A CB -0.811 18.262 19.000 0.121 0.000 0.818 33 A HN 0.133 8.334 8.150 0.085 0.000 0.443 34 E N -1.334 118.896 120.200 0.049 0.000 2.110 34 E HA -0.350 nan 4.350 nan 0.000 0.193 34 E C 1.989 178.551 176.600 -0.063 0.000 0.988 34 E CA 2.342 58.752 56.400 0.017 0.000 0.804 34 E CB -0.274 29.456 29.700 0.051 0.000 0.745 34 E HN 0.023 8.418 8.360 0.060 0.000 0.458 35 N N -0.036 118.606 118.700 -0.097 0.000 2.043 35 N HA -0.315 nan 4.740 nan 0.000 0.193 35 N C 1.944 177.381 175.510 -0.121 0.000 1.037 35 N CA 3.309 56.209 53.050 -0.249 0.000 0.851 35 N CB -0.060 38.271 38.487 -0.260 0.000 1.027 35 N HN -0.419 7.951 8.380 -0.016 0.000 0.422 36 F N 0.823 120.673 119.950 -0.167 0.000 2.134 36 F HA -0.336 nan 4.527 nan 0.000 0.299 36 F C 1.621 177.381 175.800 -0.066 0.000 1.097 36 F CA 3.608 61.568 58.000 -0.066 0.000 1.264 36 F CB 0.324 39.282 39.000 -0.070 0.000 1.001 36 F HN -0.513 7.835 8.300 0.080 0.000 0.479 37 R N -0.547 120.015 120.500 0.104 0.000 2.083 37 R HA -0.507 nan 4.340 nan 0.000 0.237 37 R C 2.002 178.213 176.300 -0.147 0.000 1.137 37 R CA 3.651 59.754 56.100 0.005 0.000 0.951 37 R CB -0.098 30.218 30.300 0.027 0.000 0.851 37 R HN 0.079 8.441 8.270 0.152 0.000 0.434 38 A N -1.396 121.299 122.820 -0.208 0.000 1.969 38 A HA -0.175 nan 4.320 nan 0.000 0.218 38 A C 2.499 179.818 177.584 -0.442 0.000 1.169 38 A CA 2.878 54.733 52.037 -0.303 0.000 0.635 38 A CB -0.736 18.063 19.000 -0.335 0.000 0.810 38 A HN 0.093 8.136 8.150 -0.178 0.000 0.445 39 L N -2.748 118.154 121.223 -0.536 0.000 2.217 39 L HA -0.344 nan 4.340 nan 0.000 0.211 39 L C 2.326 178.778 176.870 -0.697 0.000 1.107 39 L CA 2.720 57.079 54.840 -0.801 0.000 0.783 39 L CB -0.442 40.929 42.059 -1.146 0.000 0.919 39 L HN -0.075 7.883 8.230 -0.454 0.000 0.442 40 S N -0.672 114.763 115.700 -0.441 0.000 2.387 40 S HA -0.289 nan 4.470 nan 0.000 0.226 40 S C 1.323 175.792 174.600 -0.219 0.000 1.026 40 S CA 3.817 61.893 58.200 -0.207 0.000 0.972 40 S CB 0.107 63.226 63.200 -0.136 0.000 0.814 40 S HN 0.103 8.072 8.310 -0.430 0.083 0.477 41 T N -7.299 107.118 114.554 -0.228 0.000 3.043 41 T HA 0.118 nan 4.350 nan 0.000 0.263 41 T C 1.767 176.338 174.700 -0.215 0.000 1.094 41 T CA 0.398 62.387 62.100 -0.184 0.000 1.127 41 T CB 0.750 69.529 68.868 -0.148 0.000 0.905 41 T HN -0.546 7.548 8.240 -0.242 0.000 0.490 42 G N 3.488 112.101 108.800 -0.312 0.000 2.148 42 G HA2 -0.390 nan 3.960 nan 0.000 0.254 42 G HA3 -0.390 nan 3.960 nan 0.000 0.254 42 G C 0.652 175.357 174.900 -0.324 0.000 0.981 42 G CA 0.362 45.252 45.100 -0.350 0.000 0.670 42 G HN 0.015 8.070 8.290 -0.363 0.017 0.528 43 E N 0.432 120.452 120.200 -0.299 0.000 2.160 43 E HA -0.236 nan 4.350 nan 0.000 0.195 43 E C 0.901 177.331 176.600 -0.283 0.000 0.991 43 E CA 2.148 58.403 56.400 -0.242 0.000 0.810 43 E CB -0.354 29.226 29.700 -0.199 0.000 0.742 43 E HN -0.325 7.811 8.360 -0.300 0.044 0.466 44 K N -2.373 117.761 120.400 -0.444 0.000 2.505 44 K HA 0.015 nan 4.320 nan 0.000 0.192 44 K C 0.500 176.868 176.600 -0.386 0.000 1.025 44 K CA -0.989 55.027 56.287 -0.451 0.000 1.086 44 K CB -0.636 31.454 32.500 -0.684 0.000 0.840 44 K HN -0.333 7.557 8.250 -0.562 0.023 0.514 45 G N -0.845 107.765 108.800 -0.316 0.000 2.194 45 G HA2 -0.385 nan 3.960 nan 0.000 0.236 45 G HA3 -0.385 nan 3.960 nan 0.000 0.236 45 G C -1.371 173.509 174.900 -0.034 0.000 0.987 45 G CA 0.359 45.392 45.100 -0.112 0.000 0.635 45 G HN 0.155 8.046 8.290 -0.340 0.196 0.520 46 F N -4.204 115.597 119.950 -0.248 0.000 2.643 46 F HA 0.529 nan 4.527 nan 0.000 0.314 46 F C -2.119 173.308 175.800 -0.622 0.000 1.096 46 F CA -2.844 54.930 58.000 -0.376 0.000 0.953 46 F CB 2.033 40.857 39.000 -0.294 0.000 1.345 46 F HN -0.749 7.021 8.300 -0.784 0.059 0.468 47 G N -1.821 106.491 108.800 -0.813 0.000 2.344 47 G HA2 -0.114 nan 3.960 nan 0.000 0.282 47 G HA3 -0.114 nan 3.960 nan 0.000 0.282 47 G C -1.620 172.782 174.900 -0.830 0.000 1.281 47 G CA 0.191 44.693 45.100 -0.997 0.000 0.877 47 G HN -0.520 7.259 8.290 -0.852 0.000 0.494 48 Y N -2.080 117.976 120.300 -0.405 0.000 2.517 48 Y HA -0.072 nan 4.550 nan 0.000 0.281 48 Y C 0.692 176.456 175.900 -0.226 0.000 1.125 48 Y CA -0.298 57.645 58.100 -0.262 0.000 1.283 48 Y CB 0.957 39.226 38.460 -0.319 0.000 1.042 48 Y HN 0.046 7.993 8.280 -0.554 0.000 0.547 49 K N 0.350 120.703 120.400 -0.078 0.000 2.472 49 K HA -0.389 nan 4.320 nan 0.000 0.280 49 K C 0.904 177.499 176.600 -0.009 0.000 1.028 49 K CA 2.094 58.345 56.287 -0.059 0.000 1.045 49 K CB -0.234 32.226 32.500 -0.067 0.000 0.902 49 K HN -0.444 7.719 8.250 -0.146 0.000 0.478 50 G N 5.990 114.794 108.800 0.007 0.000 2.253 50 G HA2 -0.387 nan 3.960 nan 0.000 0.251 50 G HA3 -0.387 nan 3.960 nan 0.000 0.251 50 G C -0.389 174.559 174.900 0.080 0.000 0.998 50 G CA 0.272 45.395 45.100 0.038 0.000 0.621 50 G HN 1.011 9.294 8.290 -0.011 0.000 0.524 51 S N 1.338 117.104 115.700 0.110 0.000 2.624 51 S HA 0.315 nan 4.470 nan 0.000 0.263 51 S C -0.518 174.134 174.600 0.087 0.000 1.287 51 S CA 0.037 58.347 58.200 0.183 0.000 0.990 51 S CB 1.755 65.092 63.200 0.227 0.000 0.950 51 S HN -0.265 8.014 8.310 0.074 0.076 0.561 52 C N -3.816 115.554 119.300 0.117 0.000 2.719 52 C HA 0.952 nan 4.460 nan 0.000 0.327 52 C C -0.912 174.097 174.990 0.032 0.000 1.238 52 C CA -2.966 56.121 59.018 0.116 0.000 1.727 52 C CB 3.532 31.360 27.740 0.147 0.000 2.256 52 C HN 0.197 8.543 8.230 0.193 0.000 0.489 53 F N 0.555 120.539 119.950 0.057 0.000 2.421 53 F HA 0.204 nan 4.527 nan 0.000 0.358 53 F C 0.491 176.299 175.800 0.013 0.000 1.115 53 F CA 0.024 58.023 58.000 -0.003 0.000 1.160 53 F CB 0.627 39.630 39.000 0.005 0.000 1.123 53 F HN 0.249 8.832 8.300 0.472 0.000 0.508 54 H N 2.449 121.571 119.070 0.086 0.000 2.575 54 H HA 0.142 nan 4.556 nan 0.000 0.267 54 H C -0.447 174.922 175.328 0.069 0.000 0.966 54 H CA -0.344 55.745 56.048 0.069 0.000 1.165 54 H CB 1.516 31.292 29.762 0.023 0.000 1.433 54 H HN 0.331 8.467 8.280 -0.241 0.000 0.544 55 R N -0.494 119.857 120.500 -0.249 0.000 2.605 55 R HA 0.293 nan 4.340 nan 0.000 0.291 55 R C -2.697 173.553 176.300 -0.085 0.000 1.226 55 R CA -0.046 55.968 56.100 -0.143 0.000 0.981 55 R CB 2.570 32.728 30.300 -0.237 0.000 1.215 55 R HN -0.851 7.213 8.270 -0.274 0.042 0.428 56 I N 7.548 128.119 120.570 0.001 0.000 2.389 56 I HA 0.588 nan 4.170 nan 0.000 0.288 56 I C -1.810 174.326 176.117 0.032 0.000 0.999 56 I CA -0.762 60.545 61.300 0.012 0.000 1.129 56 I CB 2.992 41.021 38.000 0.048 0.000 1.288 56 I HN 0.645 8.873 8.210 0.030 0.000 0.444 57 I N 7.078 127.668 120.570 0.033 0.000 2.390 57 I HA 0.385 nan 4.170 nan 0.000 0.283 57 I C -2.467 173.724 176.117 0.123 0.000 1.016 57 I CA -3.491 57.877 61.300 0.112 0.000 1.151 57 I CB 2.079 40.228 38.000 0.248 0.000 1.293 57 I HN 0.658 8.856 8.210 -0.019 0.000 0.458 58 P HA -0.200 nan 4.420 nan 0.000 0.264 58 P C -0.219 177.150 177.300 0.114 0.000 1.183 58 P CA 0.801 63.944 63.100 0.072 0.000 0.763 58 P CB -0.278 31.444 31.700 0.036 0.000 0.807 59 G N 2.524 111.392 108.800 0.114 0.000 2.168 59 G HA2 -0.339 nan 3.960 nan 0.000 0.263 59 G HA3 -0.339 nan 3.960 nan 0.000 0.263 59 G C -1.171 173.884 174.900 0.259 0.000 0.977 59 G CA 0.890 46.076 45.100 0.144 0.000 0.659 59 G HN 0.078 8.935 8.290 0.085 -0.517 0.533 60 F N 0.684 120.681 119.950 0.078 0.000 2.102 60 F HA 0.568 nan 4.527 nan 0.000 0.245 60 F C -2.315 173.537 175.800 0.086 0.000 1.049 60 F CA -0.356 57.706 58.000 0.104 0.000 1.227 60 F CB 2.048 41.107 39.000 0.098 0.000 1.527 60 F HN -0.377 8.014 8.300 0.250 0.059 0.624 61 M N -7.329 112.150 119.600 -0.202 0.000 2.956 61 M HA 0.323 nan 4.480 nan 0.000 0.272 61 M C -2.847 173.357 176.300 -0.160 0.000 1.132 61 M CA -0.795 54.357 55.300 -0.247 0.000 0.805 61 M CB 2.880 35.155 32.600 -0.541 0.000 1.639 61 M HN -0.232 8.007 8.290 -0.085 0.000 0.520 62 C N 0.012 119.302 119.300 -0.017 0.000 2.319 62 C HA 0.697 nan 4.460 nan 0.000 0.323 62 C C -1.480 173.595 174.990 0.142 0.000 1.277 62 C CA -1.017 58.032 59.018 0.052 0.000 1.517 62 C CB 0.419 28.170 27.740 0.018 0.000 2.206 62 C HN 0.513 8.781 8.230 0.063 0.000 0.486 63 Q N 5.508 125.313 119.800 0.008 0.000 2.322 63 Q HA 0.750 nan 4.340 nan 0.000 0.265 63 Q C -1.635 174.122 176.000 -0.404 0.000 0.985 63 Q CA -1.430 54.248 55.803 -0.209 0.000 0.849 63 Q CB 3.120 31.651 28.738 -0.345 0.000 1.274 63 Q HN 0.818 8.958 8.270 -0.040 0.105 0.449 64 G N 2.275 110.592 108.800 -0.805 0.000 3.021 64 G HA2 0.590 nan 3.960 nan 0.000 0.290 64 G HA3 0.590 nan 3.960 nan 0.000 0.290 64 G C -1.934 172.461 174.900 -0.842 0.000 1.291 64 G CA -0.945 43.558 45.100 -0.995 0.000 0.834 64 G HN 0.199 7.893 8.290 -0.993 0.000 0.564 65 G N -2.506 106.021 108.800 -0.454 0.000 2.234 65 G HA2 -0.405 nan 3.960 nan 0.000 0.235 65 G HA3 -0.405 nan 3.960 nan 0.000 0.235 65 G C -1.029 173.989 174.900 0.197 0.000 0.997 65 G CA 0.312 45.478 45.100 0.110 0.000 0.623 65 G HN 0.355 8.349 8.290 -0.494 0.000 0.514 66 D N 2.024 122.420 120.400 -0.005 0.000 2.470 66 D HA 0.028 nan 4.640 nan 0.000 0.226 66 D C -0.381 175.736 176.300 -0.304 0.000 1.196 66 D CA -1.263 52.612 54.000 -0.208 0.000 0.979 66 D CB -1.382 39.242 40.800 -0.293 0.000 1.059 66 D HN -0.251 8.067 8.370 0.008 0.056 0.515 67 F N -0.291 119.573 119.950 -0.144 0.000 2.797 67 F HA 0.248 nan 4.527 nan 0.000 0.302 67 F C 0.090 175.649 175.800 -0.402 0.000 1.130 67 F CA -0.217 57.649 58.000 -0.223 0.000 1.387 67 F CB -0.179 38.834 39.000 0.021 0.000 1.107 67 F HN -0.587 7.375 8.300 -0.512 0.031 0.577 68 T N -3.291 110.855 114.554 -0.681 0.000 3.039 68 T HA 0.086 nan 4.350 nan 0.000 0.250 68 T C 1.471 175.976 174.700 -0.325 0.000 1.052 68 T CA 0.986 62.848 62.100 -0.397 0.000 1.125 68 T CB 0.384 69.022 68.868 -0.384 0.000 0.908 68 T HN -0.378 7.498 8.240 -0.819 -0.127 0.473 69 R N -1.463 118.796 120.500 -0.402 0.000 2.453 69 R HA 0.294 nan 4.340 nan 0.000 0.233 69 R C -0.555 175.673 176.300 -0.120 0.000 0.895 69 R CA -1.163 54.830 56.100 -0.178 0.000 1.028 69 R CB 1.287 31.490 30.300 -0.162 0.000 1.255 69 R HN -0.124 8.211 8.270 -0.507 -0.369 0.571 70 H N -2.827 116.167 119.070 -0.126 0.000 3.366 70 H HA -0.277 nan 4.556 nan 0.000 0.233 70 H C -0.257 174.963 175.328 -0.182 0.000 1.102 70 H CA 1.613 57.599 56.048 -0.104 0.000 1.184 70 H CB -1.702 28.040 29.762 -0.033 0.000 1.216 70 H HN -0.378 7.871 8.280 -0.577 -0.315 0.317 71 N N -2.717 115.832 118.700 -0.251 0.000 2.143 71 N HA 0.040 nan 4.740 nan 0.000 0.222 71 N C 0.535 175.720 175.510 -0.543 0.000 1.264 71 N CA -0.476 52.399 53.050 -0.293 0.000 0.897 71 N CB 0.999 39.419 38.487 -0.113 0.000 1.092 71 N HN -0.383 7.939 8.380 -0.271 -0.105 0.516 72 G N -1.004 107.359 108.800 -0.730 0.000 2.218 72 G HA2 -0.293 nan 3.960 nan 0.000 0.216 72 G HA3 -0.293 nan 3.960 nan 0.000 0.216 72 G C 0.397 175.176 174.900 -0.202 0.000 0.994 72 G CA 0.413 45.216 45.100 -0.495 0.000 0.637 72 G HN 0.260 8.529 8.290 -0.600 -0.339 0.505 73 T N -1.283 113.158 114.554 -0.188 0.000 3.107 73 T HA 0.350 nan 4.350 nan 0.000 0.249 73 T C 0.443 175.062 174.700 -0.134 0.000 1.096 73 T CA -0.210 61.819 62.100 -0.119 0.000 1.012 73 T CB 0.375 69.188 68.868 -0.092 0.000 0.977 73 T HN 0.021 8.440 8.240 -0.223 -0.313 0.527 74 G N 1.311 109.996 108.800 -0.192 0.000 3.247 74 G HA2 0.441 nan 3.960 nan 0.000 0.199 74 G HA3 0.441 nan 3.960 nan 0.000 0.199 74 G C -1.438 173.300 174.900 -0.270 0.000 1.172 74 G CA -0.936 44.030 45.100 -0.223 0.000 0.844 74 G HN -0.557 7.902 8.290 -0.232 -0.308 0.619 75 G N -1.594 106.943 108.800 -0.438 0.000 2.663 75 G HA2 -0.201 nan 3.960 nan 0.000 0.686 75 G HA3 -0.201 nan 3.960 nan 0.000 0.686 75 G C -2.404 172.276 174.900 -0.367 0.000 1.288 75 G CA -0.444 44.282 45.100 -0.624 0.000 0.836 75 G HN -0.344 7.680 8.290 -0.443 0.000 0.584 76 K N -1.832 118.425 120.400 -0.238 0.000 2.579 76 K HA 0.596 nan 4.320 nan 0.000 0.284 76 K C -1.686 175.043 176.600 0.216 0.000 0.990 76 K CA -1.339 54.947 56.287 -0.001 0.000 0.880 76 K CB 3.462 35.901 32.500 -0.102 0.000 1.488 76 K HN -0.145 7.926 8.250 -0.298 0.000 0.425 77 S N -0.746 115.078 115.700 0.208 0.000 2.745 77 S HA 0.548 nan 4.470 nan 0.000 0.292 77 S C 1.170 175.827 174.600 0.095 0.000 1.133 77 S CA -0.971 57.327 58.200 0.164 0.000 0.998 77 S CB 3.287 66.594 63.200 0.179 0.000 1.087 77 S HN 0.089 8.506 8.310 0.178 0.000 0.551 78 I N -6.861 113.571 120.570 -0.230 0.000 3.291 78 I HA 0.004 nan 4.170 nan 0.000 0.279 78 I C 0.238 176.137 176.117 -0.364 0.000 1.294 78 I CA 2.126 63.254 61.300 -0.288 0.000 1.428 78 I CB 0.062 37.710 38.000 -0.586 0.000 1.070 78 I HN 0.483 8.787 8.210 -0.418 -0.345 0.478 79 Y N -0.686 119.587 120.300 -0.045 0.000 2.497 79 Y HA 0.204 nan 4.550 nan 0.000 0.265 79 Y C 0.442 176.356 175.900 0.023 0.000 1.111 79 Y CA -0.315 57.754 58.100 -0.052 0.000 1.288 79 Y CB 0.710 39.083 38.460 -0.146 0.000 1.082 79 Y HN -0.485 7.486 8.280 -0.417 0.059 0.536 80 G N -1.537 107.356 108.800 0.155 0.000 2.368 80 G HA2 -0.124 nan 3.960 nan 0.000 0.269 80 G HA3 -0.124 nan 3.960 nan 0.000 0.269 80 G C -1.786 173.179 174.900 0.108 0.000 1.291 80 G CA -0.044 45.126 45.100 0.117 0.000 0.903 80 G HN -0.829 7.538 8.290 0.129 0.000 0.483 81 E N -1.864 118.383 120.200 0.078 0.000 2.204 81 E HA -0.273 nan 4.350 nan 0.000 0.194 81 E C -0.837 175.827 176.600 0.107 0.000 0.989 81 E CA 1.840 58.273 56.400 0.055 0.000 0.824 81 E CB 0.095 29.807 29.700 0.021 0.000 0.756 81 E HN 0.495 8.895 8.360 0.067 0.000 0.477 82 K N -3.976 116.521 120.400 0.162 0.000 2.556 82 K HA 0.375 nan 4.320 nan 0.000 0.274 82 K C -1.564 175.220 176.600 0.307 0.000 0.966 82 K CA -1.569 54.830 56.287 0.186 0.000 0.865 82 K CB 3.001 35.550 32.500 0.081 0.000 1.444 82 K HN -0.793 7.531 8.250 0.168 0.027 0.433 83 F N -2.213 117.791 119.950 0.090 0.000 2.613 83 F HA 0.334 nan 4.527 nan 0.000 0.310 83 F C -1.589 174.231 175.800 0.033 0.000 1.085 83 F CA -1.734 56.307 58.000 0.069 0.000 0.945 83 F CB 3.305 42.380 39.000 0.124 0.000 1.298 83 F HN 0.614 8.940 8.300 0.044 0.000 0.455 84 E N -0.344 119.881 120.200 0.041 0.000 2.459 84 E HA -0.255 nan 4.350 nan 0.000 0.264 84 E C -0.421 176.080 176.600 -0.166 0.000 1.055 84 E CA 0.030 56.399 56.400 -0.051 0.000 0.957 84 E CB 0.037 29.742 29.700 0.008 0.000 0.952 84 E HN 0.231 8.690 8.360 0.165 0.000 0.448 85 D N 3.165 123.472 120.400 -0.156 0.000 2.338 85 D HA -0.028 nan 4.640 nan 0.000 0.255 85 D C -0.237 175.910 176.300 -0.254 0.000 1.237 85 D CA 0.825 54.683 54.000 -0.237 0.000 0.883 85 D CB -0.246 40.448 40.800 -0.176 0.000 1.087 85 D HN -0.045 8.642 8.370 -0.092 -0.373 0.485 86 E N 6.090 126.162 120.200 -0.214 0.000 2.038 86 E HA -0.365 nan 4.350 nan 0.000 0.195 86 E C -0.971 175.493 176.600 -0.226 0.000 1.000 86 E CA 2.336 58.652 56.400 -0.140 0.000 0.803 86 E CB 0.606 30.279 29.700 -0.044 0.000 0.750 86 E HN 0.672 8.918 8.360 -0.189 0.000 0.448 87 N N -6.579 111.881 118.700 -0.401 0.000 3.355 87 N HA -0.070 nan 4.740 nan 0.000 0.238 87 N C -1.821 173.320 175.510 -0.616 0.000 1.466 87 N CA -0.328 52.482 53.050 -0.400 0.000 0.882 87 N CB 0.711 39.115 38.487 -0.139 0.000 1.406 87 N HN -0.611 7.488 8.380 -0.469 0.000 0.500 88 F N -3.232 116.737 119.950 0.032 0.000 2.818 88 F HA 0.418 nan 4.527 nan 0.000 0.369 88 F C 0.133 175.945 175.800 0.021 0.000 1.327 88 F CA -1.623 56.398 58.000 0.035 0.000 1.211 88 F CB -0.359 38.667 39.000 0.044 0.000 1.036 88 F HN 0.320 8.635 8.300 0.025 0.000 0.510 89 I N 1.790 122.417 120.570 0.095 0.000 2.142 89 I HA -0.387 nan 4.170 nan 0.000 0.240 89 I C -0.006 176.134 176.117 0.038 0.000 1.078 89 I CA 4.435 65.766 61.300 0.052 0.000 1.343 89 I CB 0.229 38.234 38.000 0.007 0.000 1.046 89 I HN -0.489 7.931 8.210 0.031 -0.191 0.405 90 L N -2.711 118.527 121.223 0.025 0.000 2.375 90 L HA -0.000 nan 4.340 nan 0.000 0.271 90 L C -1.193 175.671 176.870 -0.011 0.000 1.107 90 L CA -0.148 54.680 54.840 -0.020 0.000 0.806 90 L CB 0.382 42.416 42.059 -0.041 0.000 1.146 90 L HN -0.135 8.119 8.230 0.040 0.000 0.447 91 K N -0.870 119.509 120.400 -0.035 0.000 2.238 91 K HA 0.283 nan 4.320 nan 0.000 0.239 91 K C -0.631 175.924 176.600 -0.076 0.000 0.987 91 K CA -2.324 53.959 56.287 -0.007 0.000 0.857 91 K CB 2.283 34.809 32.500 0.043 0.000 1.154 91 K HN -0.033 8.189 8.250 -0.046 0.000 0.439 92 H N 2.018 121.094 119.070 0.009 0.000 3.014 92 H HA 0.164 nan 4.556 nan 0.000 0.266 92 H C 0.470 175.788 175.328 -0.018 0.000 1.455 92 H CA -0.095 55.942 56.048 -0.018 0.000 1.402 92 H CB -1.601 28.134 29.762 -0.046 0.000 1.626 92 H HN 0.390 9.170 8.280 0.249 -0.350 0.520 93 T N -1.445 113.143 114.554 0.056 0.000 3.067 93 T HA 0.051 nan 4.350 nan 0.000 0.261 93 T C -0.160 174.568 174.700 0.047 0.000 1.110 93 T CA 0.481 62.607 62.100 0.044 0.000 1.113 93 T CB 0.268 69.146 68.868 0.017 0.000 0.917 93 T HN -0.071 8.164 8.240 0.017 0.015 0.499 94 G N 0.519 109.350 108.800 0.053 0.000 2.323 94 G HA2 0.060 nan 3.960 nan 0.000 0.291 94 G HA3 0.060 nan 3.960 nan 0.000 0.291 94 G C -3.624 171.309 174.900 0.055 0.000 1.278 94 G CA -0.424 44.707 45.100 0.053 0.000 0.860 94 G HN -0.738 7.552 8.290 0.059 0.036 0.504 95 P HA -0.013 nan 4.420 nan 0.000 0.268 95 P C 0.095 177.417 177.300 0.038 0.000 1.205 95 P CA 0.646 63.777 63.100 0.052 0.000 0.771 95 P CB -0.139 31.589 31.700 0.047 0.000 0.858 96 G N 1.658 110.481 108.800 0.039 0.000 2.199 96 G HA2 -0.457 nan 3.960 nan 0.000 0.254 96 G HA3 -0.457 nan 3.960 nan 0.000 0.254 96 G C -0.407 174.489 174.900 -0.008 0.000 0.982 96 G CA 0.211 45.327 45.100 0.027 0.000 0.632 96 G HN 0.793 9.116 8.290 0.054 0.000 0.529 97 I N 2.273 122.828 120.570 -0.024 0.000 2.648 97 I HA 0.012 nan 4.170 nan 0.000 0.284 97 I C -1.505 174.472 176.117 -0.233 0.000 1.153 97 I CA -0.187 61.046 61.300 -0.112 0.000 1.426 97 I CB -0.598 37.361 38.000 -0.067 0.000 1.381 97 I HN -0.719 7.431 8.210 0.012 0.066 0.571 98 L N 8.088 129.026 121.223 -0.475 0.000 2.313 98 L HA 0.668 nan 4.340 nan 0.000 0.283 98 L C -2.245 174.042 176.870 -0.973 0.000 1.013 98 L CA -1.177 53.222 54.840 -0.736 0.000 0.816 98 L CB 2.749 44.185 42.059 -1.038 0.000 1.236 98 L HN 0.150 8.078 8.230 -0.504 0.000 0.419 99 S N 4.352 119.572 115.700 -0.800 0.000 2.588 99 S HA 0.696 nan 4.470 nan 0.000 0.275 99 S C -1.817 172.754 174.600 -0.049 0.000 1.130 99 S CA -1.804 56.097 58.200 -0.498 0.000 0.855 99 S CB 2.488 65.276 63.200 -0.687 0.000 1.116 99 S HN 0.603 8.450 8.310 -0.771 0.000 0.472 100 M N 2.403 122.224 119.600 0.369 0.000 2.217 100 M HA 0.227 nan 4.480 nan 0.000 0.354 100 M C -0.728 175.949 176.300 0.628 0.000 1.225 100 M CA -2.312 53.257 55.300 0.448 0.000 1.137 100 M CB -0.214 32.550 32.600 0.273 0.000 1.576 100 M HN 0.159 8.682 8.290 0.389 0.000 0.461 101 A N 3.273 126.442 122.820 0.581 0.000 2.286 101 A HA 0.162 nan 4.320 nan 0.000 0.286 101 A C -2.664 175.143 177.584 0.371 0.000 1.097 101 A CA -0.410 51.956 52.037 0.547 0.000 0.821 101 A CB 1.001 20.208 19.000 0.345 0.000 1.076 101 A HN 0.314 8.641 8.150 0.481 0.111 0.490 102 N N -2.789 116.101 118.700 0.318 0.000 3.106 102 N HA 0.119 nan 4.740 nan 0.000 0.253 102 N C -1.790 173.793 175.510 0.121 0.000 1.506 102 N CA -0.322 52.816 53.050 0.146 0.000 0.876 102 N CB 2.355 40.867 38.487 0.042 0.000 1.452 102 N HN -0.524 8.088 8.380 0.387 0.000 0.542 103 A N -1.168 121.689 122.820 0.062 0.000 3.105 103 A HA 0.374 nan 4.320 nan 0.000 0.297 103 A C -0.975 176.628 177.584 0.032 0.000 0.977 103 A CA -0.546 51.524 52.037 0.055 0.000 1.020 103 A CB 0.104 19.127 19.000 0.039 0.000 1.098 103 A HN 0.304 8.476 8.150 0.037 0.000 0.497 104 G N 0.272 109.084 108.800 0.021 0.000 2.498 104 G HA2 -0.190 nan 3.960 nan 0.000 0.651 104 G HA3 -0.190 nan 3.960 nan 0.000 0.651 104 G C -3.257 171.639 174.900 -0.007 0.000 1.284 104 G CA -0.519 44.585 45.100 0.006 0.000 0.950 104 G HN -0.263 8.289 8.290 0.018 -0.251 0.511 105 P HA -0.089 nan 4.420 nan 0.000 0.269 105 P C -1.036 176.266 177.300 0.003 0.000 1.209 105 P CA -0.022 63.089 63.100 0.019 0.000 0.776 105 P CB -0.139 31.584 31.700 0.037 0.000 0.876 106 N N 1.087 119.780 118.700 -0.012 0.000 2.725 106 N HA -0.474 nan 4.740 nan 0.000 0.251 106 N C -0.745 174.735 175.510 -0.051 0.000 1.031 106 N CA 1.613 54.637 53.050 -0.044 0.000 0.720 106 N CB -1.910 36.571 38.487 -0.011 0.000 0.930 106 N HN 0.448 9.191 8.380 0.005 -0.360 0.543 107 T N -8.463 106.050 114.554 -0.069 0.000 3.380 107 T HA 0.146 nan 4.350 nan 0.000 0.289 107 T C -0.048 174.606 174.700 -0.077 0.000 1.012 107 T CA -1.671 60.403 62.100 -0.043 0.000 0.944 107 T CB 0.344 69.207 68.868 -0.008 0.000 1.172 107 T HN -0.348 7.843 8.240 -0.082 0.000 0.502 108 N N 2.145 120.702 118.700 -0.239 0.000 2.518 108 N HA 0.052 nan 4.740 nan 0.000 0.266 108 N C -0.340 175.133 175.510 -0.063 0.000 1.196 108 N CA 1.720 54.572 53.050 -0.330 0.000 0.947 108 N CB 1.398 39.260 38.487 -1.041 0.000 1.098 108 N HN -0.449 7.738 8.380 -0.322 0.000 0.450 109 G N 1.925 110.808 108.800 0.138 0.000 2.673 109 G HA2 0.300 nan 3.960 nan 0.000 0.185 109 G HA3 0.300 nan 3.960 nan 0.000 0.185 109 G C -1.519 173.586 174.900 0.342 0.000 1.731 109 G CA 0.399 45.648 45.100 0.249 0.000 0.788 109 G HN 0.524 8.891 8.290 0.128 0.000 0.793 110 S N -1.114 114.765 115.700 0.299 0.000 2.679 110 S HA 0.054 nan 4.470 nan 0.000 0.258 110 S C 0.017 174.959 174.600 0.571 0.000 1.068 110 S CA 0.261 58.746 58.200 0.476 0.000 1.115 110 S CB 1.569 65.099 63.200 0.550 0.000 1.078 110 S HN 0.093 8.524 8.310 0.202 0.000 0.603 111 Q N 1.137 121.148 119.800 0.353 0.000 2.327 111 Q HA 0.209 nan 4.340 nan 0.000 0.254 111 Q C -1.293 174.947 176.000 0.401 0.000 0.952 111 Q CA 0.393 56.361 55.803 0.275 0.000 0.884 111 Q CB 1.159 29.994 28.738 0.162 0.000 1.224 111 Q HN -0.547 7.881 8.270 0.263 0.000 0.422 112 F N -1.275 118.858 119.950 0.304 0.000 2.726 112 F HA 1.016 nan 4.527 nan 0.000 0.324 112 F C -2.532 173.489 175.800 0.369 0.000 1.140 112 F CA -2.483 55.722 58.000 0.343 0.000 0.964 112 F CB 3.635 42.863 39.000 0.381 0.000 1.399 112 F HN 0.313 8.400 8.300 -0.355 0.000 0.491 113 F N -6.241 113.839 119.950 0.217 0.000 2.619 113 F HA 0.770 nan 4.527 nan 0.000 0.308 113 F C -2.418 173.488 175.800 0.176 0.000 1.097 113 F CA -1.985 56.055 58.000 0.067 0.000 0.953 113 F CB 3.027 41.964 39.000 -0.105 0.000 1.287 113 F HN 0.590 9.002 8.300 0.186 0.000 0.446 114 I N 0.326 121.109 120.570 0.355 0.000 2.321 114 I HA 0.438 nan 4.170 nan 0.000 0.291 114 I C -0.474 175.756 176.117 0.189 0.000 0.998 114 I CA -1.615 59.816 61.300 0.218 0.000 1.227 114 I CB 1.081 39.267 38.000 0.309 0.000 1.368 114 I HN 0.408 8.848 8.210 0.383 0.000 0.466 115 C N 9.320 128.709 119.300 0.148 0.000 2.593 115 C HA 0.130 nan 4.460 nan 0.000 0.409 115 C C 1.367 176.421 174.990 0.106 0.000 1.304 115 C CA 0.526 59.636 59.018 0.153 0.000 2.007 115 C CB -0.737 27.101 27.740 0.162 0.000 2.614 115 C HN 0.875 9.148 8.230 0.072 0.000 0.585 116 T N -0.342 114.275 114.554 0.104 0.000 3.105 116 T HA 0.217 nan 4.350 nan 0.000 0.253 116 T C -0.835 173.929 174.700 0.107 0.000 1.047 116 T CA -0.298 61.857 62.100 0.091 0.000 0.944 116 T CB -0.108 68.806 68.868 0.076 0.000 1.016 116 T HN 0.648 8.832 8.240 0.104 0.118 0.544 117 A N 0.950 123.851 122.820 0.134 0.000 2.602 117 A HA 0.243 nan 4.320 nan 0.000 0.290 117 A C -2.608 175.042 177.584 0.111 0.000 1.114 117 A CA -1.044 51.074 52.037 0.134 0.000 0.683 117 A CB 2.243 21.355 19.000 0.187 0.000 1.281 117 A HN -0.781 7.398 8.150 0.150 0.060 0.416 118 K N -0.632 119.823 120.400 0.092 0.000 2.383 118 K HA -0.077 nan 4.320 nan 0.000 0.286 118 K C -0.523 176.052 176.600 -0.041 0.000 1.051 118 K CA 0.665 56.985 56.287 0.054 0.000 0.974 118 K CB 0.109 32.651 32.500 0.070 0.000 0.968 118 K HN 0.145 8.456 8.250 0.101 0.000 0.475 119 T N 3.398 117.821 114.554 -0.218 0.000 3.427 119 T HA 0.349 nan 4.350 nan 0.000 0.306 119 T C 0.650 174.894 174.700 -0.760 0.000 1.733 119 T CA -1.777 59.787 62.100 -0.894 0.000 1.599 119 T CB -0.784 67.592 68.868 -0.821 0.000 0.964 119 T HN 0.413 8.607 8.240 -0.077 0.000 0.701 120 E N 2.870 122.919 120.200 -0.252 0.000 2.268 120 E HA -0.251 nan 4.350 nan 0.000 0.195 120 E C 1.107 177.714 176.600 0.012 0.000 0.995 120 E CA 2.383 58.755 56.400 -0.047 0.000 0.836 120 E CB -0.688 29.060 29.700 0.081 0.000 0.763 120 E HN 0.421 8.731 8.360 -0.083 0.000 0.491 121 W N -1.496 119.804 121.300 0.001 0.000 2.424 121 W HA -0.233 nan 4.660 nan 0.000 0.264 121 W C 0.639 177.153 176.519 -0.009 0.000 1.229 121 W CA 0.988 58.324 57.345 -0.015 0.000 1.208 121 W CB -0.839 28.593 29.460 -0.046 0.000 1.127 121 W HN -0.407 8.071 8.180 0.496 0.000 0.588 122 L N -2.180 118.820 121.223 -0.372 0.000 2.509 122 L HA -0.068 nan 4.340 nan 0.000 0.222 122 L C -0.117 176.739 176.870 -0.023 0.000 1.123 122 L CA -0.013 54.680 54.840 -0.245 0.000 0.856 122 L CB -0.541 41.137 42.059 -0.636 0.000 0.985 122 L HN -0.370 7.389 8.230 -0.701 0.051 0.456 123 D N 0.044 120.468 120.400 0.040 0.000 2.493 123 D HA -0.156 nan 4.640 nan 0.000 0.240 123 D C 0.836 177.138 176.300 0.003 0.000 1.142 123 D CA 2.183 56.284 54.000 0.169 0.000 0.872 123 D CB -0.200 40.683 40.800 0.138 0.000 1.173 123 D HN -0.439 7.758 8.370 -0.020 0.160 0.467 124 G N 2.286 111.012 108.800 -0.123 0.000 2.176 124 G HA2 -0.452 nan 3.960 nan 0.000 0.253 124 G HA3 -0.452 nan 3.960 nan 0.000 0.253 124 G C -0.103 174.220 174.900 -0.961 0.000 0.979 124 G CA 1.310 46.006 45.100 -0.673 0.000 0.641 124 G HN 0.677 9.012 8.290 0.075 0.000 0.530 125 K N -1.855 118.339 120.400 -0.343 0.000 2.425 125 K HA 0.177 nan 4.320 nan 0.000 0.201 125 K C -0.678 175.853 176.600 -0.114 0.000 1.128 125 K CA 0.224 56.381 56.287 -0.217 0.000 1.000 125 K CB 2.103 34.569 32.500 -0.058 0.000 0.961 125 K HN -0.463 7.683 8.250 -0.057 0.069 0.555 126 H N -1.416 117.875 119.070 0.368 0.000 2.589 126 H HA 0.149 nan 4.556 nan 0.000 0.351 126 H C -1.238 174.411 175.328 0.535 0.000 1.074 126 H CA -0.818 55.516 56.048 0.477 0.000 1.203 126 H CB 2.702 32.784 29.762 0.534 0.000 1.558 126 H HN -0.727 7.806 8.280 0.421 0.000 0.522 127 V N 4.934 125.103 119.914 0.425 0.000 2.455 127 V HA -0.046 nan 4.120 nan 0.000 0.273 127 V C -0.682 175.550 176.094 0.231 0.000 1.045 127 V CA 0.273 62.719 62.300 0.244 0.000 0.976 127 V CB -0.323 31.524 31.823 0.039 0.000 0.993 127 V HN 0.684 9.074 8.190 0.333 0.000 0.475 128 V N 7.228 127.188 119.914 0.076 0.000 2.530 128 V HA 0.241 nan 4.120 nan 0.000 0.282 128 V C -0.217 175.926 176.094 0.082 0.000 1.048 128 V CA 0.849 63.091 62.300 -0.096 0.000 0.997 128 V CB -0.355 31.314 31.823 -0.257 0.000 0.987 128 V HN 0.505 8.749 8.190 0.090 0.000 0.477 129 F N 1.641 121.528 119.950 -0.105 0.000 2.915 129 F HA 0.512 nan 4.527 nan 0.000 0.347 129 F C -1.813 173.788 175.800 -0.331 0.000 1.104 129 F CA -1.304 56.646 58.000 -0.084 0.000 1.126 129 F CB 2.496 41.426 39.000 -0.118 0.000 1.145 129 F HN 0.428 8.308 8.300 -0.699 0.000 0.541 130 G N -1.120 107.040 108.800 -1.067 0.000 2.663 130 G HA2 0.417 nan 3.960 nan 0.000 0.299 130 G HA3 0.417 nan 3.960 nan 0.000 0.299 130 G C -3.205 171.142 174.900 -0.921 0.000 1.372 130 G CA 0.097 44.419 45.100 -1.296 0.000 0.781 130 G HN -0.764 6.950 8.290 -0.960 0.000 0.491 131 K N -1.958 118.036 120.400 -0.676 0.000 2.546 131 K HA 0.534 nan 4.320 nan 0.000 0.264 131 K C -1.336 175.214 176.600 -0.083 0.000 0.937 131 K CA -1.779 54.362 56.287 -0.242 0.000 0.833 131 K CB 4.350 36.829 32.500 -0.035 0.000 1.378 131 K HN 0.179 8.008 8.250 -0.701 0.000 0.432 132 V N 6.580 126.492 119.914 -0.004 0.000 2.450 132 V HA -0.148 nan 4.120 nan 0.000 0.281 132 V C -0.474 175.557 176.094 -0.105 0.000 1.019 132 V CA 1.530 63.775 62.300 -0.091 0.000 1.062 132 V CB -0.794 30.980 31.823 -0.082 0.000 0.979 132 V HN 0.318 8.397 8.190 0.001 0.111 0.477 133 K N 8.236 128.548 120.400 -0.147 0.000 2.029 133 K HA -0.025 nan 4.320 nan 0.000 0.205 133 K C 0.379 176.921 176.600 -0.096 0.000 1.042 133 K CA 1.566 57.799 56.287 -0.091 0.000 0.949 133 K CB 1.045 33.498 32.500 -0.078 0.000 0.740 133 K HN 0.854 8.852 8.250 -0.229 0.115 0.442 134 E N -3.632 116.486 120.200 -0.137 0.000 2.369 134 E HA 0.223 nan 4.350 nan 0.000 0.270 134 E C -0.928 175.587 176.600 -0.142 0.000 0.909 134 E CA -0.793 55.543 56.400 -0.107 0.000 0.775 134 E CB 2.755 32.407 29.700 -0.079 0.000 1.270 134 E HN -0.234 8.012 8.360 -0.190 0.000 0.445 135 G N 0.515 109.258 108.800 -0.094 0.000 2.131 135 G HA2 -0.288 nan 3.960 nan 0.000 0.201 135 G HA3 -0.288 nan 3.960 nan 0.000 0.201 135 G C 0.666 175.524 174.900 -0.070 0.000 1.000 135 G CA 0.426 45.476 45.100 -0.083 0.000 0.680 135 G HN 0.600 8.848 8.290 -0.069 0.000 0.514 136 M N 0.965 120.530 119.600 -0.058 0.000 2.149 136 M HA -0.269 nan 4.480 nan 0.000 0.261 136 M C 0.416 176.706 176.300 -0.017 0.000 1.064 136 M CA 1.620 56.900 55.300 -0.033 0.000 1.102 136 M CB -0.809 31.778 32.600 -0.022 0.000 1.369 136 M HN 0.051 8.305 8.290 -0.060 0.000 0.408 137 N N -2.118 116.572 118.700 -0.016 0.000 2.272 137 N HA -0.277 nan 4.740 nan 0.000 0.185 137 N C 2.166 177.676 175.510 -0.001 0.000 1.014 137 N CA 2.962 56.008 53.050 -0.008 0.000 0.870 137 N CB -1.262 37.220 38.487 -0.007 0.000 0.975 137 N HN 0.436 8.792 8.380 -0.021 0.012 0.433 138 I N -1.170 119.400 120.570 -0.001 0.000 2.406 138 I HA -0.178 nan 4.170 nan 0.000 0.249 138 I C 1.474 177.598 176.117 0.012 0.000 1.122 138 I CA 2.050 63.359 61.300 0.016 0.000 1.431 138 I CB -1.192 36.819 38.000 0.019 0.000 1.087 138 I HN -0.036 8.007 8.210 -0.012 0.159 0.424 139 V N 1.220 121.134 119.914 -0.001 0.000 2.307 139 V HA -0.473 nan 4.120 nan 0.000 0.245 139 V C 2.063 178.154 176.094 -0.006 0.000 1.045 139 V CA 4.606 66.903 62.300 -0.006 0.000 1.024 139 V CB -0.854 30.979 31.823 0.017 0.000 0.651 139 V HN -0.340 7.748 8.190 -0.006 0.098 0.449 140 E N -1.279 118.919 120.200 -0.003 0.000 2.209 140 E HA -0.400 nan 4.350 nan 0.000 0.196 140 E C 2.479 179.063 176.600 -0.028 0.000 0.993 140 E CA 2.976 59.370 56.400 -0.010 0.000 0.819 140 E CB -0.487 29.209 29.700 -0.008 0.000 0.745 140 E HN 0.251 8.610 8.360 -0.001 0.000 0.477 141 A N -0.301 122.512 122.820 -0.011 0.000 1.872 141 A HA -0.175 nan 4.320 nan 0.000 0.214 141 A C 2.257 179.839 177.584 -0.004 0.000 1.187 141 A CA 2.797 54.826 52.037 -0.013 0.000 0.614 141 A CB -0.800 18.232 19.000 0.053 0.000 0.826 141 A HN -0.357 7.669 8.150 0.003 0.126 0.442 142 M N -0.940 118.705 119.600 0.074 0.000 2.144 142 M HA -0.506 nan 4.480 nan 0.000 0.260 142 M C 2.550 178.897 176.300 0.078 0.000 1.067 142 M CA 4.070 59.461 55.300 0.152 0.000 1.095 142 M CB -0.333 32.255 32.600 -0.019 0.000 1.365 142 M HN 0.033 8.283 8.290 0.044 0.067 0.406 143 E N -0.922 119.268 120.200 -0.018 0.000 2.114 143 E HA -0.421 nan 4.350 nan 0.000 0.199 143 E C 2.491 179.034 176.600 -0.094 0.000 1.008 143 E CA 3.479 59.858 56.400 -0.034 0.000 0.810 143 E CB -0.694 28.987 29.700 -0.032 0.000 0.739 143 E HN -0.181 8.167 8.360 -0.019 0.000 0.456 144 R N -2.730 117.617 120.500 -0.254 0.000 2.249 144 R HA -0.241 nan 4.340 nan 0.000 0.230 144 R C 1.775 177.762 176.300 -0.521 0.000 1.121 144 R CA 2.233 58.069 56.100 -0.441 0.000 0.997 144 R CB -0.230 29.665 30.300 -0.675 0.000 0.867 144 R HN -0.497 7.592 8.270 -0.252 0.030 0.465 145 F N -3.724 116.228 119.950 0.003 0.000 2.641 145 F HA 0.112 nan 4.527 nan 0.000 0.302 145 F C -0.607 175.202 175.800 0.016 0.000 1.098 145 F CA -0.348 57.658 58.000 0.010 0.000 1.318 145 F CB -0.150 38.855 39.000 0.009 0.000 1.035 145 F HN -0.393 7.662 8.300 -0.122 0.172 0.551 146 G N -1.341 107.524 108.800 0.108 0.000 2.828 146 G HA2 0.633 nan 3.960 nan 0.000 0.244 146 G HA3 0.633 nan 3.960 nan 0.000 0.244 146 G C -2.046 172.890 174.900 0.061 0.000 1.365 146 G CA -1.558 43.595 45.100 0.088 0.000 1.041 146 G HN -0.394 7.852 8.290 0.035 0.065 0.560 147 S N -3.689 112.045 115.700 0.057 0.000 2.611 147 S HA 0.214 nan 4.470 nan 0.000 0.268 147 S C 0.705 175.336 174.600 0.052 0.000 1.156 147 S CA -0.844 57.384 58.200 0.047 0.000 0.817 147 S CB 2.084 65.311 63.200 0.046 0.000 1.122 147 S HN -0.384 7.963 8.310 0.062 0.000 0.466 148 R N 1.063 121.588 120.500 0.042 0.000 2.139 148 R HA -0.266 nan 4.340 nan 0.000 0.243 148 R C -0.311 176.018 176.300 0.048 0.000 1.145 148 R CA 2.752 58.877 56.100 0.042 0.000 0.976 148 R CB -0.522 29.791 30.300 0.021 0.000 0.866 148 R HN 0.711 9.001 8.270 0.033 0.000 0.449 149 N N -5.562 113.165 118.700 0.045 0.000 2.422 149 N HA -0.010 nan 4.740 nan 0.000 0.181 149 N C 0.285 175.832 175.510 0.061 0.000 1.080 149 N CA -0.289 52.790 53.050 0.047 0.000 0.893 149 N CB -0.386 38.124 38.487 0.039 0.000 0.973 149 N HN -0.401 7.975 8.380 0.042 0.029 0.456 150 G N -0.986 107.852 108.800 0.064 0.000 2.213 150 G HA2 -0.415 nan 3.960 nan 0.000 0.226 150 G HA3 -0.415 nan 3.960 nan 0.000 0.226 150 G C -0.998 173.940 174.900 0.063 0.000 0.992 150 G CA -0.048 45.089 45.100 0.061 0.000 0.632 150 G HN 0.299 8.441 8.290 0.063 0.186 0.511 151 K N 2.854 123.293 120.400 0.067 0.000 2.401 151 K HA 0.059 nan 4.320 nan 0.000 0.278 151 K C -0.732 175.918 176.600 0.083 0.000 1.018 151 K CA 0.434 56.765 56.287 0.074 0.000 0.981 151 K CB 0.513 33.051 32.500 0.064 0.000 0.933 151 K HN -0.383 8.159 8.250 0.061 -0.255 0.477 152 T N -2.600 112.010 114.554 0.094 0.000 2.770 152 T HA 0.272 nan 4.350 nan 0.000 0.281 152 T C -0.233 174.533 174.700 0.110 0.000 0.981 152 T CA -0.999 61.170 62.100 0.115 0.000 0.955 152 T CB 1.023 69.960 68.868 0.115 0.000 1.060 152 T HN -0.204 8.093 8.240 0.095 0.000 0.531 153 S N -3.232 112.551 115.700 0.138 0.000 2.593 153 S HA 0.080 nan 4.470 nan 0.000 0.235 153 S C -0.086 174.551 174.600 0.062 0.000 1.059 153 S CA 0.366 58.634 58.200 0.113 0.000 0.953 153 S CB 1.321 64.616 63.200 0.158 0.000 0.897 153 S HN 0.217 8.649 8.310 0.202 0.000 0.507 154 K N 0.691 121.094 120.400 0.006 0.000 2.352 154 K HA 0.374 nan 4.320 nan 0.000 0.240 154 K C -2.151 174.391 176.600 -0.096 0.000 1.017 154 K CA -2.134 54.077 56.287 -0.125 0.000 0.851 154 K CB 2.341 34.590 32.500 -0.420 0.000 1.261 154 K HN -0.569 7.707 8.250 0.043 0.000 0.451 155 K N 3.239 123.585 120.400 -0.091 0.000 2.263 155 K HA 0.099 nan 4.320 nan 0.000 0.282 155 K C -0.981 175.598 176.600 -0.036 0.000 1.089 155 K CA -0.717 55.553 56.287 -0.028 0.000 0.907 155 K CB 0.468 32.959 32.500 -0.015 0.000 1.148 155 K HN 0.068 8.535 8.250 -0.113 -0.285 0.470 156 I N 8.079 128.663 120.570 0.024 0.000 2.337 156 I HA 0.315 nan 4.170 nan 0.000 0.291 156 I C -0.894 175.341 176.117 0.197 0.000 1.046 156 I CA -1.473 59.868 61.300 0.067 0.000 1.324 156 I CB -1.420 36.636 38.000 0.093 0.000 1.409 156 I HN 0.261 8.510 8.210 0.065 0.000 0.494 157 T N 9.326 123.970 114.554 0.150 0.000 2.887 157 T HA 0.633 nan 4.350 nan 0.000 0.288 157 T C -1.047 173.743 174.700 0.151 0.000 1.021 157 T CA -0.897 61.291 62.100 0.146 0.000 1.000 157 T CB 3.068 71.978 68.868 0.070 0.000 1.034 157 T HN 0.876 9.173 8.240 0.095 0.000 0.467 158 I N 4.386 125.007 120.570 0.086 0.000 2.311 158 I HA 0.117 nan 4.170 nan 0.000 0.297 158 I C -0.697 175.428 176.117 0.014 0.000 1.131 158 I CA -0.111 61.186 61.300 -0.006 0.000 1.289 158 I CB -0.796 37.021 38.000 -0.305 0.000 1.446 158 I HN 0.783 9.024 8.210 0.052 0.000 0.524 159 A N 9.535 132.396 122.820 0.067 0.000 1.873 159 A HA -0.151 nan 4.320 nan 0.000 0.215 159 A C -0.358 177.268 177.584 0.071 0.000 1.186 159 A CA 2.297 54.374 52.037 0.066 0.000 0.616 159 A CB 0.251 19.300 19.000 0.082 0.000 0.823 159 A HN 0.794 9.005 8.150 0.101 0.000 0.442 160 D N -5.135 115.333 120.400 0.114 0.000 2.570 160 D HA 0.315 nan 4.640 nan 0.000 0.244 160 D C -2.469 173.888 176.300 0.095 0.000 1.178 160 D CA -0.803 53.272 54.000 0.126 0.000 0.881 160 D CB 3.583 44.521 40.800 0.230 0.000 1.453 160 D HN -0.596 7.865 8.370 0.152 0.000 0.447 161 C N -3.654 115.600 119.300 -0.078 0.000 3.239 161 C HA 1.054 nan 4.460 nan 0.000 0.329 161 C C -1.879 172.773 174.990 -0.564 0.000 1.252 161 C CA -3.333 55.463 59.018 -0.369 0.000 1.323 161 C CB 4.085 31.802 27.740 -0.038 0.000 1.663 161 C HN 0.365 8.571 8.230 -0.041 0.000 0.487 162 G N -1.203 107.005 108.800 -0.987 0.000 2.427 162 G HA2 0.204 nan 3.960 nan 0.000 0.306 162 G HA3 0.204 nan 3.960 nan 0.000 0.306 162 G C -3.705 171.028 174.900 -0.279 0.000 1.280 162 G CA 0.627 45.461 45.100 -0.445 0.000 0.837 162 G HN -0.188 7.275 8.290 -1.378 0.000 0.482 163 Q N -0.891 118.923 119.800 0.023 0.000 2.266 163 Q HA 0.694 nan 4.340 nan 0.000 0.261 163 Q C -0.832 175.300 176.000 0.220 0.000 0.985 163 Q CA -1.506 54.359 55.803 0.103 0.000 0.873 163 Q CB 2.064 30.829 28.738 0.046 0.000 1.306 163 Q HN -0.114 8.191 8.270 0.058 0.000 0.447 164 L N 4.087 125.431 121.223 0.201 0.000 2.600 164 L HA 0.357 nan 4.340 nan 0.000 0.213 164 L C -0.216 176.707 176.870 0.087 0.000 1.045 164 L CA 0.704 55.640 54.840 0.160 0.000 0.863 164 L CB 2.390 44.549 42.059 0.167 0.000 1.189 164 L HN 0.836 9.162 8.230 0.159 0.000 0.484 165 E N 0.000 120.247 120.200 0.078 0.000 2.725 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E CA 0.000 56.432 56.400 0.053 0.000 0.976 165 E CB 0.000 29.728 29.700 0.047 0.000 0.812 165 E HN 0.000 8.416 8.360 0.093 0.000 0.440