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 1d0i_1_J DATA FIRST_RESID 1 DATA SEQUENCE PRSLANAPIM ILNGPNLNLL GQRQPEIYGS DTLADVEALC VKAAAAHGGT DATA SEQUENCE VDFRQSNHEG ELVDWIHEAR LNHCGIVINP AAYSHTSVAI LDALNTCDGL DATA SEQUENCE PVVEVHISNI HQREPFRHHS YVSQRADGVV AGCGVQGYVF GVERIAALAG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.309 177.300 0.016 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.708 31.700 0.013 0.000 0.726 2 R N 0.870 121.382 120.500 0.019 0.000 2.596 2 R HA 0.815 5.155 4.340 0.000 0.000 0.267 2 R C 0.517 176.828 176.300 0.017 0.000 1.026 2 R CA -0.307 55.801 56.100 0.014 0.000 1.087 2 R CB 0.859 31.165 30.300 0.009 0.000 1.132 2 R HN 0.181 nan 8.270 nan 0.000 0.531 3 S N 0.378 116.087 115.700 0.014 0.000 2.713 3 S HA 0.269 4.739 4.470 0.000 0.000 0.283 3 S C 0.820 175.432 174.600 0.021 0.000 1.161 3 S CA -0.752 57.458 58.200 0.018 0.000 0.999 3 S CB 0.819 64.029 63.200 0.016 0.000 1.039 3 S HN 0.398 nan 8.310 nan 0.000 0.548 4 L N 0.944 122.184 121.223 0.028 0.000 2.191 4 L HA 0.013 4.353 4.340 0.000 0.000 0.212 4 L C 2.725 179.614 176.870 0.032 0.000 1.103 4 L CA 1.990 56.853 54.840 0.037 0.000 0.769 4 L CB -1.214 40.878 42.059 0.056 0.000 0.908 4 L HN 0.971 nan 8.230 nan 0.000 0.438 5 A N -0.612 122.224 122.820 0.027 0.000 1.898 5 A HA -0.155 4.165 4.320 0.000 0.000 0.216 5 A C 2.056 179.644 177.584 0.007 0.000 1.181 5 A CA 1.678 53.726 52.037 0.019 0.000 0.620 5 A CB -0.436 18.574 19.000 0.017 0.000 0.819 5 A HN 0.468 nan 8.150 nan 0.000 0.442 6 N N -0.230 118.472 118.700 0.002 0.000 2.446 6 N HA 0.245 4.985 4.740 0.000 0.000 0.179 6 N C 0.222 175.716 175.510 -0.026 0.000 1.054 6 N CA 1.065 54.109 53.050 -0.009 0.000 0.905 6 N CB 0.118 38.601 38.487 -0.007 0.000 0.973 6 N HN 0.521 nan 8.380 nan 0.000 0.448 7 A N 0.378 123.183 122.820 -0.024 0.000 2.604 7 A HA 0.568 4.888 4.320 0.000 0.000 0.295 7 A C -2.847 174.717 177.584 -0.034 0.000 1.067 7 A CA -1.114 50.886 52.037 -0.061 0.000 0.683 7 A CB 1.606 20.556 19.000 -0.083 0.000 1.281 7 A HN -0.189 nan 8.150 nan 0.000 0.407 8 P HA 0.486 nan 4.420 nan 0.000 0.276 8 P C -0.674 176.701 177.300 0.124 0.000 1.244 8 P CA -0.131 62.982 63.100 0.022 0.000 0.801 8 P CB 0.512 32.223 31.700 0.019 0.000 1.006 9 I N 1.668 122.318 120.570 0.134 0.000 2.371 9 I HA 0.206 4.376 4.170 0.000 0.000 0.290 9 I C 0.956 177.171 176.117 0.163 0.000 1.028 9 I CA -0.650 60.736 61.300 0.142 0.000 1.345 9 I CB 0.611 38.672 38.000 0.101 0.000 1.407 9 I HN 0.248 nan 8.210 nan 0.000 0.501 10 M N 8.496 128.159 119.600 0.106 0.000 2.146 10 M HA 0.319 4.799 4.480 0.000 0.000 0.352 10 M C -0.856 175.419 176.300 -0.041 0.000 1.343 10 M CA 0.226 55.491 55.300 -0.059 0.000 1.115 10 M CB 0.162 32.544 32.600 -0.363 0.000 1.657 10 M HN 0.276 nan 8.290 nan 0.000 0.471 11 I N 7.998 128.536 120.570 -0.052 0.000 2.337 11 I HA 0.277 4.447 4.170 0.000 0.000 0.285 11 I C -0.857 175.098 176.117 -0.270 0.000 1.041 11 I CA -0.341 60.895 61.300 -0.106 0.000 1.199 11 I CB -0.333 37.615 38.000 -0.087 0.000 1.370 11 I HN 0.683 nan 8.210 nan 0.000 0.470 12 L N 6.561 127.695 121.223 -0.149 0.000 2.295 12 L HA 0.504 4.844 4.340 0.000 0.000 0.285 12 L C 0.158 176.986 176.870 -0.069 0.000 1.035 12 L CA -0.385 54.405 54.840 -0.082 0.000 0.806 12 L CB 1.149 43.234 42.059 0.044 0.000 1.214 12 L HN 0.496 nan 8.230 nan 0.000 0.426 13 N N 1.827 120.500 118.700 -0.045 0.000 2.296 13 N HA 0.414 5.154 4.740 0.000 0.000 0.294 13 N C -0.174 175.381 175.510 0.074 0.000 1.033 13 N CA -0.315 52.734 53.050 -0.001 0.000 0.839 13 N CB 2.743 41.198 38.487 -0.053 0.000 1.395 13 N HN 0.750 nan 8.380 nan 0.000 0.479 14 G N 1.284 110.121 108.800 0.062 0.000 2.510 14 G HA2 0.384 4.344 3.960 0.000 0.000 0.280 14 G HA3 0.384 4.344 3.960 0.000 0.000 0.280 14 G C -2.502 172.401 174.900 0.005 0.000 1.386 14 G CA -0.954 44.187 45.100 0.068 0.000 1.047 14 G HN 0.274 nan 8.290 nan 0.000 0.527 15 P HA 0.022 nan 4.420 nan 0.000 0.269 15 P C -0.229 176.998 177.300 -0.122 0.000 1.209 15 P CA 0.160 63.174 63.100 -0.143 0.000 0.776 15 P CB 0.834 32.319 31.700 -0.359 0.000 0.876 16 N N -0.141 118.504 118.700 -0.092 0.000 2.929 16 N HA -0.178 4.562 4.740 0.000 0.000 0.234 16 N C 1.090 176.544 175.510 -0.093 0.000 0.908 16 N CA 1.037 54.030 53.050 -0.095 0.000 0.993 16 N CB -1.704 36.707 38.487 -0.127 0.000 1.075 16 N HN 0.440 nan 8.380 nan 0.000 0.603 17 L N 1.807 122.997 121.223 -0.055 0.000 2.376 17 L HA -0.053 4.287 4.340 0.000 0.000 0.219 17 L C 2.162 179.037 176.870 0.009 0.000 1.133 17 L CA 1.032 55.857 54.840 -0.025 0.000 0.816 17 L CB -0.418 41.665 42.059 0.039 0.000 0.933 17 L HN 0.332 nan 8.230 nan 0.000 0.449 18 N N 1.203 119.914 118.700 0.019 0.000 2.272 18 N HA -0.219 4.521 4.740 0.000 0.000 0.185 18 N C 1.468 176.984 175.510 0.010 0.000 1.014 18 N CA 1.407 54.478 53.050 0.035 0.000 0.870 18 N CB -0.431 38.081 38.487 0.042 0.000 0.975 18 N HN 0.420 nan 8.380 nan 0.000 0.433 19 L N 0.242 121.452 121.223 -0.021 0.000 2.612 19 L HA 0.224 4.564 4.340 0.000 0.000 0.230 19 L C 0.459 177.307 176.870 -0.038 0.000 1.140 19 L CA -0.629 54.193 54.840 -0.031 0.000 0.896 19 L CB -0.275 41.753 42.059 -0.051 0.000 1.065 19 L HN 0.055 nan 8.230 nan 0.000 0.447 20 L N 1.193 122.397 121.223 -0.031 0.000 2.615 20 L HA 0.107 4.447 4.340 0.000 0.000 0.284 20 L C 1.202 178.081 176.870 0.014 0.000 1.237 20 L CA 1.693 56.527 54.840 -0.009 0.000 0.905 20 L CB 0.334 42.413 42.059 0.034 0.000 1.149 20 L HN 0.348 nan 8.230 nan 0.000 0.499 21 G N 2.511 111.332 108.800 0.035 0.000 2.313 21 G HA2 -0.292 3.668 3.960 0.000 0.000 0.215 21 G HA3 -0.292 3.668 3.960 0.000 0.000 0.215 21 G C 0.821 175.738 174.900 0.028 0.000 1.023 21 G CA 0.395 45.516 45.100 0.036 0.000 0.626 21 G HN 0.612 nan 8.290 nan 0.000 0.503 22 Q N 0.105 119.913 119.800 0.013 0.000 2.398 22 Q HA 0.253 4.593 4.340 0.000 0.000 0.204 22 Q C 0.830 176.838 176.000 0.013 0.000 0.932 22 Q CA 0.930 56.739 55.803 0.010 0.000 0.916 22 Q CB 0.303 29.040 28.738 -0.000 0.000 1.024 22 Q HN 0.663 nan 8.270 nan 0.000 0.504 23 R N -0.186 120.323 120.500 0.015 0.000 2.670 23 R HA 0.383 4.723 4.340 0.000 0.000 0.289 23 R C -0.952 175.399 176.300 0.086 0.000 0.965 23 R CA -1.171 54.945 56.100 0.027 0.000 0.899 23 R CB 0.420 30.712 30.300 -0.014 0.000 1.173 23 R HN -0.205 nan 8.270 nan 0.000 0.456 24 Q N 1.851 121.708 119.800 0.095 0.000 2.391 24 Q HA -0.133 4.207 4.340 0.000 0.000 0.366 24 Q C -1.471 174.626 176.000 0.163 0.000 1.305 24 Q CA 0.696 56.579 55.803 0.134 0.000 1.123 24 Q CB -0.203 28.653 28.738 0.197 0.000 1.259 24 Q HN 0.675 nan 8.270 nan 0.000 0.307 25 P HA -0.108 nan 4.420 nan 0.000 0.233 25 P C 0.081 177.418 177.300 0.062 0.000 1.167 25 P CA 1.047 64.203 63.100 0.093 0.000 0.770 25 P CB 0.384 32.121 31.700 0.061 0.000 0.837 26 E N 0.154 120.381 120.200 0.044 0.000 2.107 26 E HA -0.047 4.303 4.350 0.000 0.000 0.191 26 E C 2.137 178.725 176.600 -0.021 0.000 0.982 26 E CA 0.930 57.337 56.400 0.013 0.000 0.809 26 E CB -0.901 28.804 29.700 0.009 0.000 0.756 26 E HN 0.289 nan 8.360 nan 0.000 0.459 27 I N -0.929 119.624 120.570 -0.028 0.000 2.494 27 I HA -0.096 4.074 4.170 0.000 0.000 0.250 27 I C 1.316 177.226 176.117 -0.346 0.000 1.112 27 I CA 1.018 62.210 61.300 -0.180 0.000 1.438 27 I CB 0.019 37.931 38.000 -0.146 0.000 1.111 27 I HN 0.061 nan 8.210 nan 0.000 0.431 28 Y N 0.759 121.082 120.300 0.037 0.000 2.445 28 Y HA 0.406 4.955 4.550 -0.000 0.000 0.247 28 Y C 1.299 177.224 175.900 0.041 0.000 1.129 28 Y CA 0.355 58.483 58.100 0.047 0.000 1.251 28 Y CB 0.504 38.993 38.460 0.049 0.000 1.176 28 Y HN 0.239 nan 8.280 nan 0.000 0.522 29 G N 0.512 109.391 108.800 0.132 0.000 2.615 29 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 29 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 29 G C 0.552 175.500 174.900 0.080 0.000 1.339 29 G CA 0.003 45.154 45.100 0.085 0.000 0.884 29 G HN 0.479 nan 8.290 nan 0.000 0.559 30 S N -0.913 114.819 115.700 0.052 0.000 2.666 30 S HA 0.347 4.817 4.470 0.000 0.000 0.239 30 S C 0.084 174.700 174.600 0.027 0.000 1.031 30 S CA 0.653 58.876 58.200 0.039 0.000 1.015 30 S CB 0.600 63.817 63.200 0.027 0.000 0.981 30 S HN 0.673 nan 8.310 nan 0.000 0.547 31 D N 3.736 124.153 120.400 0.028 0.000 2.362 31 D HA 0.309 4.949 4.640 0.000 0.000 0.242 31 D C 0.716 177.022 176.300 0.011 0.000 1.132 31 D CA 0.618 54.624 54.000 0.010 0.000 0.907 31 D CB 1.444 42.246 40.800 0.004 0.000 1.195 31 D HN 0.485 nan 8.370 nan 0.000 0.429 32 T N -1.462 113.085 114.554 -0.012 0.000 2.910 32 T HA 0.241 4.591 4.350 0.000 0.000 0.279 32 T C 1.134 175.817 174.700 -0.028 0.000 0.989 32 T CA -0.807 61.285 62.100 -0.013 0.000 0.968 32 T CB 0.835 69.690 68.868 -0.023 0.000 1.135 32 T HN 0.129 nan 8.240 nan 0.000 0.562 33 L N 0.642 121.859 121.223 -0.009 0.000 2.291 33 L HA 0.245 4.585 4.340 0.000 0.000 0.214 33 L C 2.632 179.440 176.870 -0.104 0.000 1.120 33 L CA 1.723 56.569 54.840 0.010 0.000 0.799 33 L CB -1.166 40.955 42.059 0.102 0.000 0.925 33 L HN 0.928 nan 8.230 nan 0.000 0.446 34 A N -1.021 121.731 122.820 -0.114 0.000 1.929 34 A HA -0.154 4.166 4.320 0.000 0.000 0.216 34 A C 1.947 179.397 177.584 -0.223 0.000 1.176 34 A CA 1.549 53.474 52.037 -0.188 0.000 0.628 34 A CB -0.530 18.403 19.000 -0.113 0.000 0.816 34 A HN 0.431 nan 8.150 nan 0.000 0.444 35 D N 0.018 120.325 120.400 -0.155 0.000 2.097 35 D HA -0.120 4.520 4.640 0.000 0.000 0.195 35 D C 2.086 178.276 176.300 -0.184 0.000 0.989 35 D CA 1.526 55.444 54.000 -0.136 0.000 0.827 35 D CB -0.504 40.247 40.800 -0.082 0.000 0.966 35 D HN 0.210 nan 8.370 nan 0.000 0.456 36 V N 1.113 120.897 119.914 -0.216 0.000 2.343 36 V HA -0.240 3.880 4.120 0.000 0.000 0.247 36 V C 2.489 178.344 176.094 -0.398 0.000 1.051 36 V CA 1.902 64.032 62.300 -0.283 0.000 1.036 36 V CB -0.490 31.118 31.823 -0.359 0.000 0.654 36 V HN 0.235 nan 8.190 nan 0.000 0.451 37 E N 0.331 120.076 120.200 -0.758 0.000 2.085 37 E HA -0.245 4.105 4.350 0.000 0.000 0.194 37 E C 2.233 178.552 176.600 -0.467 0.000 0.994 37 E CA 1.456 57.176 56.400 -1.133 0.000 0.801 37 E CB -0.279 28.547 29.700 -1.457 0.000 0.743 37 E HN 0.557 nan 8.360 nan 0.000 0.453 38 A N 1.084 123.710 122.820 -0.323 0.000 1.908 38 A HA -0.178 4.142 4.320 0.000 0.000 0.218 38 A C 2.229 179.741 177.584 -0.121 0.000 1.181 38 A CA 1.330 53.259 52.037 -0.180 0.000 0.627 38 A CB -0.737 18.181 19.000 -0.138 0.000 0.818 38 A HN 0.350 nan 8.150 nan 0.000 0.445 39 L N -0.946 120.207 121.223 -0.118 0.000 2.083 39 L HA -0.259 4.081 4.340 0.000 0.000 0.209 39 L C 2.720 179.583 176.870 -0.011 0.000 1.083 39 L CA 1.286 56.093 54.840 -0.055 0.000 0.752 39 L CB -0.623 41.407 42.059 -0.048 0.000 0.899 39 L HN 0.513 nan 8.230 nan 0.000 0.433 40 C N -1.214 118.078 119.300 -0.012 0.000 2.446 40 C HA -0.115 4.345 4.460 0.000 0.000 0.277 40 C C 2.800 177.826 174.990 0.060 0.000 1.275 40 C CA 0.396 59.460 59.018 0.076 0.000 1.727 40 C CB -0.444 27.391 27.740 0.159 0.000 2.010 40 C HN 0.338 nan 8.230 nan 0.000 0.486 41 V N 1.238 121.154 119.914 0.003 0.000 2.261 41 V HA -0.262 3.858 4.120 0.000 0.000 0.246 41 V C 2.498 178.601 176.094 0.015 0.000 1.047 41 V CA 2.280 64.582 62.300 0.003 0.000 1.015 41 V CB -0.741 31.058 31.823 -0.040 0.000 0.642 41 V HN 0.574 nan 8.190 nan 0.000 0.446 42 K N 0.311 120.713 120.400 0.003 0.000 2.020 42 K HA -0.242 4.078 4.320 0.000 0.000 0.212 42 K C 2.187 178.811 176.600 0.041 0.000 1.050 42 K CA 1.924 58.217 56.287 0.011 0.000 0.929 42 K CB -0.442 32.057 32.500 -0.001 0.000 0.714 42 K HN 0.414 nan 8.250 nan 0.000 0.443 43 A N 0.757 123.618 122.820 0.069 0.000 1.902 43 A HA -0.097 4.223 4.320 0.000 0.000 0.217 43 A C 2.306 180.002 177.584 0.187 0.000 1.181 43 A CA 1.929 54.044 52.037 0.130 0.000 0.623 43 A CB -0.796 18.288 19.000 0.141 0.000 0.818 43 A HN 0.528 nan 8.150 nan 0.000 0.443 44 A N -0.231 122.674 122.820 0.141 0.000 1.930 44 A HA 0.225 4.545 4.320 0.000 0.000 0.217 44 A C 2.465 180.126 177.584 0.128 0.000 1.175 44 A CA 1.818 53.945 52.037 0.150 0.000 0.627 44 A CB -0.925 18.139 19.000 0.107 0.000 0.815 44 A HN 1.047 nan 8.150 nan 0.000 0.443 45 A N -0.071 122.792 122.820 0.073 0.000 1.972 45 A HA 0.163 4.484 4.320 0.000 0.000 0.219 45 A C 2.385 179.971 177.584 0.002 0.000 1.169 45 A CA 1.852 53.909 52.037 0.034 0.000 0.635 45 A CB -0.839 18.169 19.000 0.013 0.000 0.810 45 A HN 1.060 nan 8.150 nan 0.000 0.446 46 A N -1.528 121.277 122.820 -0.025 0.000 2.067 46 A HA -0.129 4.191 4.320 0.000 0.000 0.219 46 A C 1.699 179.066 177.584 -0.363 0.000 1.158 46 A CA 1.270 53.203 52.037 -0.173 0.000 0.661 46 A CB -0.654 18.239 19.000 -0.178 0.000 0.801 46 A HN 0.687 nan 8.150 nan 0.000 0.452 47 H N -1.464 117.622 119.070 0.027 0.000 2.549 47 H HA 0.274 4.830 4.556 0.000 0.000 0.279 47 H C 1.412 176.753 175.328 0.021 0.000 1.018 47 H CA 0.427 56.491 56.048 0.026 0.000 1.175 47 H CB 0.163 29.945 29.762 0.032 0.000 1.485 47 H HN 0.590 nan 8.280 nan 0.000 0.543 48 G N 1.158 109.997 108.800 0.065 0.000 2.198 48 G HA2 -0.214 3.746 3.960 0.000 0.000 0.257 48 G HA3 -0.214 3.746 3.960 0.000 0.000 0.257 48 G C 0.527 175.462 174.900 0.059 0.000 1.042 48 G CA 0.316 45.445 45.100 0.048 0.000 0.791 48 G HN 0.722 nan 8.290 nan 0.000 0.502 49 G N -1.561 107.287 108.800 0.079 0.000 2.816 49 G HA2 1.004 4.964 3.960 0.000 0.000 0.288 49 G HA3 1.004 4.964 3.960 0.000 0.000 0.288 49 G C -0.152 174.782 174.900 0.057 0.000 1.334 49 G CA 0.530 45.670 45.100 0.067 0.000 0.978 49 G HN 1.295 nan 8.290 nan 0.000 0.493 50 T N -2.869 111.715 114.554 0.049 0.000 2.887 50 T HA 0.759 5.109 4.350 0.000 0.000 0.292 50 T C -0.410 174.330 174.700 0.067 0.000 1.087 50 T CA -0.445 61.682 62.100 0.045 0.000 1.009 50 T CB 1.402 70.284 68.868 0.024 0.000 1.203 50 T HN 1.574 nan 8.240 nan 0.000 0.518 51 V N -1.586 118.372 119.914 0.074 0.000 2.914 51 V HA 0.828 4.948 4.120 0.000 0.000 0.314 51 V C -1.623 174.540 176.094 0.115 0.000 1.084 51 V CA -0.880 61.489 62.300 0.114 0.000 0.963 51 V CB 1.972 33.883 31.823 0.147 0.000 1.025 51 V HN 1.025 nan 8.190 nan 0.000 0.432 52 D N 2.557 123.043 120.400 0.143 0.000 2.454 52 D HA 0.379 5.019 4.640 0.000 0.000 0.247 52 D C -1.510 174.846 176.300 0.094 0.000 1.129 52 D CA -0.273 53.794 54.000 0.111 0.000 0.877 52 D CB 1.241 42.144 40.800 0.171 0.000 1.082 52 D HN 0.552 nan 8.370 nan 0.000 0.537 53 F N 4.207 124.117 119.950 -0.066 0.000 2.415 53 F HA 0.518 5.045 4.527 -0.000 0.000 0.348 53 F C -0.098 175.629 175.800 -0.121 0.000 1.119 53 F CA -0.398 57.559 58.000 -0.071 0.000 1.069 53 F CB 0.664 39.633 39.000 -0.051 0.000 1.124 53 F HN 0.198 nan 8.300 nan 0.000 0.472 54 R N 3.924 124.279 120.500 -0.242 0.000 2.808 54 R HA 0.493 4.833 4.340 0.000 0.000 0.272 54 R C -1.544 174.712 176.300 -0.074 0.000 0.995 54 R CA -1.237 54.727 56.100 -0.226 0.000 0.917 54 R CB 2.370 32.272 30.300 -0.664 0.000 1.217 54 R HN 0.497 nan 8.270 nan 0.000 0.471 55 Q N 1.236 121.136 119.800 0.168 0.000 2.340 55 Q HA 0.471 4.811 4.340 0.000 0.000 0.276 55 Q C -1.818 174.426 176.000 0.407 0.000 1.048 55 Q CA -0.279 55.675 55.803 0.251 0.000 0.832 55 Q CB 2.774 31.604 28.738 0.154 0.000 1.373 55 Q HN 0.640 nan 8.270 nan 0.000 0.409 56 S N 2.386 118.253 115.700 0.277 0.000 2.537 56 S HA 0.478 4.948 4.470 0.000 0.000 0.270 56 S C -0.589 174.089 174.600 0.130 0.000 1.142 56 S CA -0.465 57.839 58.200 0.174 0.000 0.870 56 S CB 0.920 64.058 63.200 -0.103 0.000 1.112 56 S HN 0.663 nan 8.310 nan 0.000 0.466 57 N N 1.736 120.515 118.700 0.131 0.000 2.336 57 N HA 0.106 4.846 4.740 0.000 0.000 0.189 57 N C -0.586 174.915 175.510 -0.015 0.000 1.113 57 N CA 0.312 53.370 53.050 0.014 0.000 0.858 57 N CB 0.011 38.440 38.487 -0.096 0.000 0.970 57 N HN 0.595 nan 8.380 nan 0.000 0.471 58 H N 0.603 119.708 119.070 0.057 0.000 2.541 58 H HA 0.086 4.642 4.556 0.000 0.000 0.316 58 H C 0.912 176.138 175.328 -0.169 0.000 1.043 58 H CA -0.205 55.819 56.048 -0.041 0.000 1.232 58 H CB 2.045 31.725 29.762 -0.137 0.000 1.406 58 H HN 0.241 nan 8.280 nan 0.000 0.469 59 E N 3.508 123.546 120.200 -0.269 0.000 2.070 59 E HA -0.167 4.183 4.350 0.000 0.000 0.197 59 E C 2.022 178.402 176.600 -0.367 0.000 1.004 59 E CA 1.452 57.479 56.400 -0.622 0.000 0.805 59 E CB -0.175 28.984 29.700 -0.902 0.000 0.744 59 E HN 0.882 nan 8.360 nan 0.000 0.451 60 G N 0.607 109.245 108.800 -0.271 0.000 2.450 60 G HA2 -0.339 3.621 3.960 0.000 0.000 0.220 60 G HA3 -0.339 3.621 3.960 0.000 0.000 0.220 60 G C 1.439 176.141 174.900 -0.329 0.000 1.130 60 G CA 0.954 45.904 45.100 -0.250 0.000 0.760 60 G HN 0.462 nan 8.290 nan 0.000 0.557 61 E N -0.128 119.835 120.200 -0.395 0.000 2.072 61 E HA -0.007 4.343 4.350 0.000 0.000 0.190 61 E C 2.483 178.531 176.600 -0.920 0.000 0.982 61 E CA 0.362 56.339 56.400 -0.706 0.000 0.803 61 E CB -0.187 29.051 29.700 -0.771 0.000 0.755 61 E HN 0.447 nan 8.360 nan 0.000 0.453 62 L N 0.158 121.029 121.223 -0.586 0.000 2.046 62 L HA -0.177 4.163 4.340 0.000 0.000 0.208 62 L C 2.502 179.222 176.870 -0.250 0.000 1.077 62 L CA 0.751 55.392 54.840 -0.332 0.000 0.747 62 L CB -0.356 41.618 42.059 -0.141 0.000 0.896 62 L HN 0.112 nan 8.230 nan 0.000 0.432 63 V N -0.184 119.544 119.914 -0.310 0.000 2.332 63 V HA -0.313 3.807 4.120 0.000 0.000 0.248 63 V C 2.162 177.938 176.094 -0.531 0.000 1.055 63 V CA 1.941 64.021 62.300 -0.367 0.000 1.038 63 V CB -0.550 31.059 31.823 -0.357 0.000 0.651 63 V HN 0.447 nan 8.190 nan 0.000 0.450 64 D N -0.888 119.253 120.400 -0.431 0.000 2.104 64 D HA -0.195 4.445 4.640 0.000 0.000 0.194 64 D C 1.968 178.263 176.300 -0.010 0.000 0.994 64 D CA 1.392 55.229 54.000 -0.271 0.000 0.830 64 D CB -0.278 40.392 40.800 -0.217 0.000 0.959 64 D HN 0.524 nan 8.370 nan 0.000 0.452 65 W N 1.017 122.236 121.300 -0.135 0.000 2.358 65 W HA 0.031 4.691 4.660 0.000 0.000 0.303 65 W C 2.438 178.895 176.519 -0.103 0.000 1.208 65 W CA -0.097 57.190 57.345 -0.097 0.000 1.274 65 W CB -1.248 28.156 29.460 -0.094 0.000 1.138 65 W HN 0.020 nan 8.180 nan 0.000 0.515 66 I N -0.592 120.038 120.570 0.099 0.000 2.264 66 I HA -0.342 3.828 4.170 0.000 0.000 0.248 66 I C 2.290 178.495 176.117 0.147 0.000 1.111 66 I CA 1.629 62.968 61.300 0.065 0.000 1.382 66 I CB -0.714 37.302 38.000 0.026 0.000 1.060 66 I HN 0.079 nan 8.210 nan 0.000 0.418 67 H N -0.331 118.772 119.070 0.054 0.000 2.387 67 H HA -0.219 4.337 4.556 0.000 0.000 0.299 67 H C 2.194 177.562 175.328 0.067 0.000 1.099 67 H CA 1.287 57.365 56.048 0.049 0.000 1.315 67 H CB 0.031 29.816 29.762 0.039 0.000 1.380 67 H HN 0.419 nan 8.280 nan 0.000 0.513 68 E N 1.109 121.438 120.200 0.215 0.000 2.150 68 E HA -0.138 4.212 4.350 0.000 0.000 0.193 68 E C 2.390 179.096 176.600 0.176 0.000 0.985 68 E CA 0.630 57.135 56.400 0.175 0.000 0.814 68 E CB -0.007 29.797 29.700 0.173 0.000 0.752 68 E HN 0.454 nan 8.360 nan 0.000 0.466 69 A N 1.612 124.482 122.820 0.085 0.000 1.940 69 A HA -0.233 4.087 4.320 0.000 0.000 0.219 69 A C 2.109 179.797 177.584 0.174 0.000 1.176 69 A CA 1.594 53.669 52.037 0.063 0.000 0.631 69 A CB -0.509 18.442 19.000 -0.082 0.000 0.814 69 A HN 0.243 nan 8.150 nan 0.000 0.446 70 R N -0.909 119.666 120.500 0.125 0.000 2.096 70 R HA -0.076 4.264 4.340 0.000 0.000 0.240 70 R C 1.864 178.218 176.300 0.090 0.000 1.139 70 R CA 1.613 57.770 56.100 0.095 0.000 0.952 70 R CB -0.432 29.911 30.300 0.071 0.000 0.854 70 R HN 0.465 nan 8.270 nan 0.000 0.436 71 L N 0.421 121.697 121.223 0.087 0.000 2.693 71 L HA 0.163 4.503 4.340 0.000 0.000 0.235 71 L C 0.405 177.307 176.870 0.054 0.000 1.127 71 L CA 0.628 55.499 54.840 0.053 0.000 0.914 71 L CB 0.019 42.098 42.059 0.032 0.000 1.193 71 L HN 0.255 nan 8.230 nan 0.000 0.502 72 N N -1.532 117.230 118.700 0.104 0.000 2.460 72 N HA 0.064 4.804 4.740 0.000 0.000 0.193 72 N C -0.093 175.323 175.510 -0.156 0.000 1.080 72 N CA 0.196 53.252 53.050 0.010 0.000 0.869 72 N CB 0.722 39.222 38.487 0.022 0.000 1.201 72 N HN 0.365 nan 8.380 nan 0.000 0.457 73 H N -0.803 118.276 119.070 0.016 0.000 2.754 73 H HA 0.276 4.832 4.556 0.000 0.000 0.352 73 H C 0.872 176.210 175.328 0.016 0.000 1.213 73 H CA -0.938 55.118 56.048 0.014 0.000 1.244 73 H CB 1.243 31.013 29.762 0.013 0.000 1.843 73 H HN 0.094 nan 8.280 nan 0.000 0.587 74 C N -0.958 118.427 119.300 0.141 0.000 2.906 74 C HA 0.774 5.234 4.460 0.000 0.000 0.274 74 C C 0.838 175.874 174.990 0.075 0.000 1.257 74 C CA 0.389 59.455 59.018 0.079 0.000 1.695 74 C CB -1.248 26.522 27.740 0.050 0.000 1.958 74 C HN 0.972 nan 8.230 nan 0.000 0.619 75 G N 0.130 108.987 108.800 0.096 0.000 2.328 75 G HA2 0.442 4.402 3.960 0.000 0.000 0.299 75 G HA3 0.442 4.402 3.960 0.000 0.000 0.299 75 G C -1.848 173.081 174.900 0.048 0.000 1.435 75 G CA -0.690 44.445 45.100 0.058 0.000 0.865 75 G HN 0.296 nan 8.290 nan 0.000 0.601 76 I N 0.130 120.713 120.570 0.022 0.000 2.498 76 I HA 0.503 4.673 4.170 0.000 0.000 0.290 76 I C -0.400 175.717 176.117 -0.001 0.000 1.032 76 I CA -1.216 60.084 61.300 -0.000 0.000 1.073 76 I CB 2.339 40.332 38.000 -0.012 0.000 1.251 76 I HN 0.264 nan 8.210 nan 0.000 0.426 77 V N 7.030 126.942 119.914 -0.003 0.000 2.370 77 V HA 0.469 4.589 4.120 0.000 0.000 0.283 77 V C -0.279 175.787 176.094 -0.047 0.000 1.023 77 V CA -0.508 61.784 62.300 -0.014 0.000 0.857 77 V CB 1.927 33.768 31.823 0.031 0.000 0.985 77 V HN 0.517 nan 8.190 nan 0.000 0.443 78 I N 4.771 125.290 120.570 -0.085 0.000 2.466 78 I HA 0.545 4.715 4.170 0.000 0.000 0.289 78 I C -0.823 175.194 176.117 -0.167 0.000 1.026 78 I CA -0.468 60.779 61.300 -0.089 0.000 1.078 78 I CB 1.844 39.814 38.000 -0.050 0.000 1.249 78 I HN 0.630 nan 8.210 nan 0.000 0.429 79 N N 9.184 127.797 118.700 -0.144 0.000 2.626 79 N HA 0.451 5.191 4.740 0.000 0.000 0.242 79 N C -2.350 173.102 175.510 -0.097 0.000 1.005 79 N CA -2.496 50.427 53.050 -0.212 0.000 0.905 79 N CB 1.552 39.947 38.487 -0.154 0.000 1.128 79 N HN 0.292 nan 8.380 nan 0.000 0.512 80 P HA 0.099 nan 4.420 nan 0.000 0.233 80 P C 0.600 177.909 177.300 0.014 0.000 1.167 80 P CA 0.641 63.742 63.100 0.002 0.000 0.770 80 P CB 0.165 31.875 31.700 0.016 0.000 0.837 81 A N 0.827 123.656 122.820 0.015 0.000 5.481 81 A HA -0.333 3.987 4.320 0.000 0.000 0.318 81 A C 2.084 179.682 177.584 0.024 0.000 1.837 81 A CA 2.199 54.273 52.037 0.061 0.000 0.717 81 A CB -2.164 16.834 19.000 -0.004 0.000 1.349 81 A HN 0.292 nan 8.150 nan 0.000 0.388 82 A N -3.020 119.768 122.820 -0.054 0.000 1.978 82 A HA 0.060 4.380 4.320 0.000 0.000 0.220 82 A C 1.792 179.368 177.584 -0.013 0.000 1.170 82 A CA 2.514 54.556 52.037 0.008 0.000 0.636 82 A CB -0.751 18.178 19.000 -0.118 0.000 0.810 82 A HN 1.157 nan 8.150 nan 0.000 0.448 83 Y N 0.946 121.262 120.300 0.027 0.000 2.574 83 Y HA -0.089 4.461 4.550 0.000 0.000 0.294 83 Y C 2.742 178.625 175.900 -0.029 0.000 1.142 83 Y CA 0.412 58.516 58.100 0.008 0.000 1.314 83 Y CB -0.918 37.533 38.460 -0.014 0.000 0.991 83 Y HN 0.280 nan 8.280 nan 0.000 0.555 84 S N -0.787 114.883 115.700 -0.049 0.000 2.374 84 S HA -0.207 4.263 4.470 0.000 0.000 0.227 84 S C 1.480 175.983 174.600 -0.163 0.000 1.037 84 S CA 1.673 59.758 58.200 -0.192 0.000 1.024 84 S CB -0.349 62.593 63.200 -0.430 0.000 0.861 84 S HN 0.612 nan 8.310 nan 0.000 0.456 85 H N 0.222 119.436 119.070 0.239 0.000 2.551 85 H HA 0.165 4.721 4.556 0.000 0.000 0.266 85 H C 2.194 177.761 175.328 0.399 0.000 0.964 85 H CA 1.550 57.752 56.048 0.258 0.000 1.180 85 H CB -0.186 29.725 29.762 0.249 0.000 1.408 85 H HN 0.626 nan 8.280 nan 0.000 0.563 86 T N -3.452 111.373 114.554 0.453 0.000 2.964 86 T HA 0.100 4.450 4.350 0.000 0.000 0.250 86 T C 1.043 175.861 174.700 0.196 0.000 0.982 86 T CA -0.166 62.161 62.100 0.378 0.000 0.959 86 T CB -0.015 69.021 68.868 0.280 0.000 1.141 86 T HN 0.026 nan 8.240 nan 0.000 0.494 87 S N 1.574 117.360 115.700 0.143 0.000 2.473 87 S HA 0.431 4.901 4.470 0.000 0.000 0.312 87 S C 1.124 175.567 174.600 -0.262 0.000 1.087 87 S CA -0.596 57.556 58.200 -0.080 0.000 1.077 87 S CB 0.293 63.448 63.200 -0.074 0.000 1.065 87 S HN 0.271 nan 8.310 nan 0.000 0.510 88 V N 5.405 125.035 119.914 -0.472 0.000 2.548 88 V HA -0.097 4.023 4.120 0.000 0.000 0.249 88 V C 2.637 178.598 176.094 -0.222 0.000 1.055 88 V CA 1.926 63.934 62.300 -0.488 0.000 1.065 88 V CB -1.092 30.446 31.823 -0.475 0.000 0.681 88 V HN 0.890 nan 8.190 nan 0.000 0.462 89 A N 0.268 122.976 122.820 -0.186 0.000 1.908 89 A HA -0.195 4.125 4.320 0.000 0.000 0.218 89 A C 2.183 179.701 177.584 -0.111 0.000 1.181 89 A CA 1.969 53.925 52.037 -0.136 0.000 0.627 89 A CB -0.486 18.421 19.000 -0.154 0.000 0.818 89 A HN 0.501 nan 8.150 nan 0.000 0.445 90 I N -0.879 119.618 120.570 -0.120 0.000 2.202 90 I HA -0.205 3.965 4.170 0.000 0.000 0.242 90 I C 2.440 178.540 176.117 -0.028 0.000 1.091 90 I CA 1.155 62.409 61.300 -0.077 0.000 1.368 90 I CB -0.339 37.623 38.000 -0.063 0.000 1.058 90 I HN 0.433 nan 8.210 nan 0.000 0.410 91 L N 1.248 122.460 121.223 -0.019 0.000 1.971 91 L HA -0.296 4.044 4.340 0.000 0.000 0.215 91 L C 1.938 178.815 176.870 0.012 0.000 1.072 91 L CA 2.159 57.009 54.840 0.017 0.000 0.758 91 L CB -0.991 41.090 42.059 0.036 0.000 0.889 91 L HN 0.190 nan 8.230 nan 0.000 0.433 92 D N -0.082 120.312 120.400 -0.010 0.000 2.182 92 D HA -0.158 4.482 4.640 0.000 0.000 0.201 92 D C 2.192 178.515 176.300 0.040 0.000 0.986 92 D CA 1.535 55.539 54.000 0.008 0.000 0.847 92 D CB -0.296 40.498 40.800 -0.009 0.000 0.942 92 D HN 0.570 nan 8.370 nan 0.000 0.467 93 A N 0.356 123.204 122.820 0.047 0.000 1.933 93 A HA -0.095 4.225 4.320 0.000 0.000 0.218 93 A C 2.302 179.944 177.584 0.096 0.000 1.175 93 A CA 0.816 52.922 52.037 0.115 0.000 0.628 93 A CB -0.660 18.364 19.000 0.039 0.000 0.814 93 A HN 0.228 nan 8.150 nan 0.000 0.444 94 L N -0.354 120.900 121.223 0.052 0.000 2.217 94 L HA -0.103 4.237 4.340 0.000 0.000 0.211 94 L C 1.804 178.699 176.870 0.043 0.000 1.107 94 L CA 0.643 55.511 54.840 0.046 0.000 0.783 94 L CB -0.441 41.637 42.059 0.033 0.000 0.919 94 L HN 0.311 nan 8.230 nan 0.000 0.442 95 N N -0.595 118.128 118.700 0.039 0.000 2.457 95 N HA -0.106 4.634 4.740 0.000 0.000 0.180 95 N C 1.940 177.465 175.510 0.025 0.000 1.050 95 N CA 1.532 54.601 53.050 0.031 0.000 0.906 95 N CB -0.202 38.303 38.487 0.029 0.000 0.968 95 N HN 0.395 nan 8.380 nan 0.000 0.445 96 T N -3.337 111.232 114.554 0.026 0.000 2.995 96 T HA -0.015 4.335 4.350 0.000 0.000 0.269 96 T C 1.181 175.885 174.700 0.005 0.000 1.091 96 T CA 0.225 62.327 62.100 0.004 0.000 1.128 96 T CB -0.425 68.429 68.868 -0.023 0.000 0.891 96 T HN 0.131 nan 8.240 nan 0.000 0.492 97 C N 2.491 121.804 119.300 0.021 0.000 2.317 97 C HA 0.429 4.889 4.460 0.000 0.000 0.306 97 C C 1.193 176.197 174.990 0.023 0.000 1.087 97 C CA -1.049 57.982 59.018 0.022 0.000 1.529 97 C CB -0.546 27.212 27.740 0.031 0.000 1.880 97 C HN 0.371 nan 8.230 nan 0.000 0.417 98 D N 2.543 122.954 120.400 0.017 0.000 2.149 98 D HA -0.077 4.563 4.640 0.000 0.000 0.198 98 D C 2.053 178.363 176.300 0.018 0.000 0.990 98 D CA 1.891 55.901 54.000 0.017 0.000 0.839 98 D CB 0.012 40.820 40.800 0.013 0.000 0.948 98 D HN 0.831 nan 8.370 nan 0.000 0.460 99 G N -0.016 108.795 108.800 0.018 0.000 2.494 99 G HA2 -0.058 3.902 3.960 0.000 0.000 0.216 99 G HA3 -0.058 3.902 3.960 0.000 0.000 0.216 99 G C 0.649 175.562 174.900 0.021 0.000 1.140 99 G CA -0.301 44.809 45.100 0.018 0.000 0.801 99 G HN 0.152 nan 8.290 nan 0.000 0.536 100 L N 2.850 124.088 121.223 0.026 0.000 2.584 100 L HA 0.244 4.584 4.340 0.000 0.000 0.272 100 L C -1.872 175.013 176.870 0.025 0.000 1.195 100 L CA -2.078 52.780 54.840 0.030 0.000 0.920 100 L CB 0.424 42.505 42.059 0.037 0.000 1.173 100 L HN -0.051 nan 8.230 nan 0.000 0.489 101 P HA 0.126 nan 4.420 nan 0.000 0.271 101 P C -1.138 176.172 177.300 0.017 0.000 1.226 101 P CA 0.003 63.113 63.100 0.017 0.000 0.765 101 P CB 0.761 32.469 31.700 0.014 0.000 0.835 102 V N 4.782 124.703 119.914 0.013 0.000 2.531 102 V HA 0.364 4.484 4.120 0.000 0.000 0.301 102 V C -0.087 176.008 176.094 0.002 0.000 1.034 102 V CA -0.676 61.629 62.300 0.008 0.000 0.865 102 V CB 2.455 34.284 31.823 0.010 0.000 0.995 102 V HN 0.219 nan 8.190 nan 0.000 0.424 103 V N 3.726 123.636 119.914 -0.007 0.000 2.483 103 V HA 0.439 4.559 4.120 0.000 0.000 0.297 103 V C -0.127 175.938 176.094 -0.048 0.000 1.027 103 V CA -0.652 61.640 62.300 -0.015 0.000 0.855 103 V CB 1.840 33.660 31.823 -0.005 0.000 0.995 103 V HN 0.957 nan 8.190 nan 0.000 0.424 104 E N 3.491 123.660 120.200 -0.051 0.000 2.227 104 E HA 0.617 4.967 4.350 0.000 0.000 0.282 104 E C -1.527 174.978 176.600 -0.159 0.000 1.015 104 E CA -0.315 56.023 56.400 -0.104 0.000 0.823 104 E CB 1.744 31.419 29.700 -0.041 0.000 1.081 104 E HN 0.483 nan 8.360 nan 0.000 0.396 105 V N 5.349 125.064 119.914 -0.331 0.000 2.638 105 V HA 0.282 4.402 4.120 0.000 0.000 0.306 105 V C -0.876 174.879 176.094 -0.566 0.000 1.052 105 V CA -0.783 61.294 62.300 -0.372 0.000 0.885 105 V CB 1.924 33.422 31.823 -0.541 0.000 0.999 105 V HN 0.720 nan 8.190 nan 0.000 0.424 106 H N 4.790 123.803 119.070 -0.094 0.000 2.489 106 H HA 0.490 5.046 4.556 0.000 0.000 0.343 106 H C 0.651 175.960 175.328 -0.032 0.000 1.086 106 H CA -0.445 55.581 56.048 -0.037 0.000 1.198 106 H CB 2.671 32.426 29.762 -0.010 0.000 1.490 106 H HN 0.511 nan 8.280 nan 0.000 0.504 107 I N 1.182 121.820 120.570 0.112 0.000 2.286 107 I HA -0.162 4.008 4.170 0.000 0.000 0.245 107 I C 1.375 177.458 176.117 -0.057 0.000 1.104 107 I CA 0.753 62.094 61.300 0.069 0.000 1.397 107 I CB 0.115 38.237 38.000 0.204 0.000 1.072 107 I HN 0.406 nan 8.210 nan 0.000 0.417 108 S N 0.778 116.399 115.700 -0.132 0.000 2.669 108 S HA 0.168 4.638 4.470 0.000 0.000 0.270 108 S C 0.138 174.696 174.600 -0.070 0.000 1.225 108 S CA -0.721 57.350 58.200 -0.214 0.000 0.991 108 S CB 1.193 64.170 63.200 -0.372 0.000 0.987 108 S HN 0.199 nan 8.310 nan 0.000 0.552 109 N N 1.252 119.903 118.700 -0.081 0.000 2.602 109 N HA 0.141 4.881 4.740 0.000 0.000 0.238 109 N C 1.130 176.566 175.510 -0.123 0.000 1.084 109 N CA -0.830 52.195 53.050 -0.042 0.000 0.952 109 N CB -0.359 38.124 38.487 -0.007 0.000 1.244 109 N HN 0.776 nan 8.380 nan 0.000 0.512 110 I N 0.202 120.629 120.570 -0.239 0.000 2.502 110 I HA -0.224 3.946 4.170 0.000 0.000 0.258 110 I C 0.987 176.854 176.117 -0.416 0.000 1.172 110 I CA 1.209 62.295 61.300 -0.356 0.000 1.430 110 I CB -0.326 37.391 38.000 -0.471 0.000 1.086 110 I HN 0.351 nan 8.210 nan 0.000 0.440 111 H N 1.479 120.441 119.070 -0.180 0.000 2.546 111 H HA 0.029 4.585 4.556 -0.000 0.000 0.277 111 H C 1.305 176.447 175.328 -0.311 0.000 1.004 111 H CA 0.964 56.771 56.048 -0.402 0.000 1.231 111 H CB -0.090 29.496 29.762 -0.294 0.000 1.382 111 H HN 0.673 nan 8.280 nan 0.000 0.580 112 Q N 0.328 120.086 119.800 -0.070 0.000 2.282 112 Q HA 0.154 4.494 4.340 0.000 0.000 0.206 112 Q C 0.647 176.644 176.000 -0.004 0.000 0.878 112 Q CA -0.072 55.715 55.803 -0.027 0.000 0.944 112 Q CB 1.003 29.722 28.738 -0.031 0.000 1.100 112 Q HN 0.347 nan 8.270 nan 0.000 0.509 113 R N 0.401 120.906 120.500 0.008 0.000 2.936 113 R HA 0.299 4.639 4.340 0.000 0.000 0.218 113 R C -0.274 175.942 176.300 -0.139 0.000 1.528 113 R CA -0.850 55.204 56.100 -0.078 0.000 1.005 113 R CB 0.431 30.640 30.300 -0.152 0.000 2.099 113 R HN -0.004 nan 8.270 nan 0.000 0.527 114 E N 1.450 121.408 120.200 -0.404 0.000 2.418 114 E HA -0.021 4.329 4.350 0.000 0.000 0.261 114 E C -1.878 174.188 176.600 -0.891 0.000 1.070 114 E CA -0.871 55.171 56.400 -0.597 0.000 0.931 114 E CB 0.158 29.326 29.700 -0.887 0.000 0.954 114 E HN 0.255 nan 8.360 nan 0.000 0.439 115 P HA -0.208 nan 4.420 nan 0.000 0.216 115 P C 0.802 177.688 177.300 -0.690 0.000 1.150 115 P CA 1.215 63.734 63.100 -0.968 0.000 0.843 115 P CB -0.047 31.423 31.700 -0.384 0.000 0.787 116 F N -0.823 118.915 119.950 -0.354 0.000 2.451 116 F HA 0.019 4.546 4.527 -0.000 0.000 0.299 116 F C 1.687 177.263 175.800 -0.373 0.000 1.101 116 F CA 0.681 58.530 58.000 -0.252 0.000 1.436 116 F CB -1.260 37.640 39.000 -0.166 0.000 1.074 116 F HN -0.228 nan 8.300 nan 0.000 0.553 117 R N -0.268 119.697 120.500 -0.891 0.000 2.297 117 R HA 0.063 4.403 4.340 0.000 0.000 0.197 117 R C 1.479 177.573 176.300 -0.343 0.000 0.943 117 R CA 0.597 56.159 56.100 -0.897 0.000 1.038 117 R CB -0.666 29.193 30.300 -0.735 0.000 0.957 117 R HN 0.550 nan 8.270 nan 0.000 0.484 118 H N -1.114 117.788 119.070 -0.279 0.000 2.462 118 H HA -0.038 4.518 4.556 -0.000 0.000 0.292 118 H C 0.633 175.963 175.328 0.003 0.000 1.049 118 H CA 0.314 56.270 56.048 -0.152 0.000 1.334 118 H CB 0.199 29.936 29.762 -0.041 0.000 1.404 118 H HN 0.144 nan 8.280 nan 0.000 0.544 119 H N 0.644 119.771 119.070 0.096 0.000 2.458 119 H HA 0.280 4.836 4.556 0.000 0.000 0.330 119 H C -0.910 174.503 175.328 0.142 0.000 1.111 119 H CA -0.329 55.762 56.048 0.073 0.000 1.245 119 H CB 1.716 31.466 29.762 -0.020 0.000 1.456 119 H HN 0.053 nan 8.280 nan 0.000 0.488 120 S N 4.432 119.782 115.700 -0.583 0.000 2.561 120 S HA 0.179 4.649 4.470 0.000 0.000 0.303 120 S C 0.056 174.275 174.600 -0.636 0.000 1.110 120 S CA -0.643 57.288 58.200 -0.449 0.000 1.034 120 S CB 0.602 63.718 63.200 -0.141 0.000 1.010 120 S HN 0.598 nan 8.310 nan 0.000 0.482 121 Y N 3.391 123.495 120.300 -0.327 0.000 2.242 121 Y HA -0.067 4.483 4.550 0.000 0.000 0.291 121 Y C 2.411 178.273 175.900 -0.064 0.000 1.137 121 Y CA 1.329 59.357 58.100 -0.120 0.000 1.181 121 Y CB -0.365 38.115 38.460 0.033 0.000 0.989 121 Y HN 0.605 nan 8.280 nan 0.000 0.527 122 V N -1.091 118.879 119.914 0.094 0.000 2.568 122 V HA -0.283 3.837 4.120 0.000 0.000 0.253 122 V C 2.068 178.185 176.094 0.038 0.000 1.072 122 V CA 2.059 64.395 62.300 0.060 0.000 1.084 122 V CB -0.769 31.078 31.823 0.040 0.000 0.676 122 V HN 0.347 nan 8.190 nan 0.000 0.469 123 S N -0.412 115.294 115.700 0.012 0.000 2.447 123 S HA -0.201 4.269 4.470 0.000 0.000 0.233 123 S C 1.873 176.490 174.600 0.028 0.000 1.006 123 S CA 0.927 59.138 58.200 0.020 0.000 0.957 123 S CB -0.217 62.990 63.200 0.011 0.000 0.773 123 S HN 0.642 nan 8.310 nan 0.000 0.507 124 Q N 0.538 120.362 119.800 0.040 0.000 2.378 124 Q HA 0.113 4.453 4.340 0.000 0.000 0.205 124 Q C 2.091 178.122 176.000 0.052 0.000 0.954 124 Q CA 0.729 56.566 55.803 0.057 0.000 0.901 124 Q CB -0.013 28.778 28.738 0.087 0.000 0.981 124 Q HN 0.359 nan 8.270 nan 0.000 0.483 125 R N 0.362 120.891 120.500 0.049 0.000 2.167 125 R HA 0.325 4.665 4.340 0.000 0.000 0.201 125 R C 0.032 176.350 176.300 0.030 0.000 1.024 125 R CA 0.656 56.780 56.100 0.040 0.000 1.053 125 R CB -0.227 30.098 30.300 0.042 0.000 0.987 125 R HN 0.064 nan 8.270 nan 0.000 0.493 126 A N 1.628 124.464 122.820 0.027 0.000 2.587 126 A HA -0.031 4.289 4.320 0.000 0.000 0.235 126 A C 0.270 177.864 177.584 0.017 0.000 1.044 126 A CA 0.530 52.578 52.037 0.018 0.000 0.754 126 A CB 0.045 19.054 19.000 0.016 0.000 0.968 126 A HN 0.533 nan 8.150 nan 0.000 0.509 127 D N 1.700 122.108 120.400 0.013 0.000 2.097 127 D HA 0.000 4.640 4.640 0.000 0.000 0.197 127 D C 1.037 177.342 176.300 0.009 0.000 0.984 127 D CA 2.030 56.036 54.000 0.010 0.000 0.826 127 D CB 0.077 40.882 40.800 0.008 0.000 0.973 127 D HN 0.704 nan 8.370 nan 0.000 0.460 128 G N -0.589 108.216 108.800 0.009 0.000 2.574 128 G HA2 0.516 4.476 3.960 0.000 0.000 0.299 128 G HA3 0.516 4.476 3.960 0.000 0.000 0.299 128 G C -1.412 173.499 174.900 0.017 0.000 1.298 128 G CA -0.360 44.746 45.100 0.010 0.000 0.952 128 G HN -0.032 nan 8.290 nan 0.000 0.477 129 V N 0.623 120.555 119.914 0.030 0.000 2.569 129 V HA 0.503 4.623 4.120 0.000 0.000 0.301 129 V C -0.614 175.522 176.094 0.070 0.000 1.044 129 V CA -0.667 61.665 62.300 0.055 0.000 0.874 129 V CB 1.670 33.543 31.823 0.084 0.000 1.002 129 V HN 0.597 nan 8.190 nan 0.000 0.424 130 V N 3.917 123.876 119.914 0.074 0.000 2.409 130 V HA 0.906 5.026 4.120 0.000 0.000 0.291 130 V C 0.175 176.342 176.094 0.121 0.000 1.020 130 V CA -0.277 62.085 62.300 0.103 0.000 0.848 130 V CB 1.707 33.610 31.823 0.134 0.000 0.990 130 V HN 1.031 nan 8.190 nan 0.000 0.430 131 A N 3.191 126.098 122.820 0.144 0.000 2.414 131 A HA 0.785 5.105 4.320 0.000 0.000 0.306 131 A C 0.772 178.422 177.584 0.110 0.000 1.054 131 A CA -0.036 52.093 52.037 0.155 0.000 0.724 131 A CB 1.591 20.703 19.000 0.186 0.000 1.267 131 A HN 2.021 nan 8.150 nan 0.000 0.418 132 G N -0.158 108.685 108.800 0.073 0.000 2.179 132 G HA2 -0.253 3.707 3.960 0.000 0.000 0.257 132 G HA3 -0.253 3.707 3.960 0.000 0.000 0.257 132 G C 0.560 175.488 174.900 0.047 0.000 1.010 132 G CA 0.530 45.651 45.100 0.034 0.000 0.736 132 G HN 1.284 nan 8.290 nan 0.000 0.513 133 C N 0.911 120.250 119.300 0.065 0.000 2.563 133 C HA 0.636 5.096 4.460 0.000 0.000 0.307 133 C C 1.994 176.980 174.990 -0.006 0.000 1.371 133 C CA 0.095 59.155 59.018 0.070 0.000 1.772 133 C CB -1.347 26.499 27.740 0.177 0.000 2.283 133 C HN 1.874 nan 8.230 nan 0.000 0.570 134 G N 1.563 110.366 108.800 0.005 0.000 2.575 134 G HA2 -0.270 3.690 3.960 0.000 0.000 0.267 134 G HA3 -0.270 3.690 3.960 0.000 0.000 0.267 134 G C 0.845 175.780 174.900 0.058 0.000 1.264 134 G CA 0.661 45.771 45.100 0.016 0.000 0.935 134 G HN 1.060 nan 8.290 nan 0.000 0.568 135 V N -1.659 118.310 119.914 0.092 0.000 2.970 135 V HA 0.038 4.158 4.120 0.000 0.000 0.260 135 V C 2.406 178.558 176.094 0.097 0.000 1.100 135 V CA 2.824 65.238 62.300 0.191 0.000 1.122 135 V CB -0.343 31.543 31.823 0.105 0.000 0.721 135 V HN 0.876 nan 8.190 nan 0.000 0.483 136 Q N 1.279 121.027 119.800 -0.087 0.000 2.291 136 Q HA -0.065 4.275 4.340 0.000 0.000 0.206 136 Q C 2.108 177.731 176.000 -0.629 0.000 0.976 136 Q CA 1.654 57.256 55.803 -0.334 0.000 0.875 136 Q CB -0.565 27.942 28.738 -0.384 0.000 0.927 136 Q HN 0.727 nan 8.270 nan 0.000 0.450 137 G N -0.370 108.225 108.800 -0.342 0.000 2.432 137 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 137 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 137 G C 0.734 175.562 174.900 -0.120 0.000 1.135 137 G CA 0.702 45.661 45.100 -0.235 0.000 0.767 137 G HN 0.413 nan 8.290 nan 0.000 0.550 138 Y N 0.293 120.541 120.300 -0.086 0.000 2.242 138 Y HA -0.048 4.502 4.550 -0.000 0.000 0.291 138 Y C 2.964 178.864 175.900 0.001 0.000 1.137 138 Y CA 0.732 58.830 58.100 -0.004 0.000 1.181 138 Y CB -0.277 38.211 38.460 0.047 0.000 0.989 138 Y HN 0.058 nan 8.280 nan 0.000 0.527 139 V N -0.797 119.159 119.914 0.070 0.000 2.427 139 V HA -0.278 3.842 4.120 0.000 0.000 0.248 139 V C 1.996 178.206 176.094 0.194 0.000 1.051 139 V CA 1.446 63.795 62.300 0.082 0.000 1.048 139 V CB -0.747 31.069 31.823 -0.011 0.000 0.666 139 V HN 0.251 nan 8.190 nan 0.000 0.456 140 F N 1.561 121.553 119.950 0.070 0.000 2.134 140 F HA -0.054 4.473 4.527 -0.000 0.000 0.299 140 F C 2.441 178.250 175.800 0.015 0.000 1.097 140 F CA 1.113 59.134 58.000 0.035 0.000 1.264 140 F CB -1.743 37.270 39.000 0.022 0.000 1.001 140 F HN 0.210 nan 8.300 nan 0.000 0.479 141 G N 0.118 109.039 108.800 0.202 0.000 2.459 141 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 141 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 141 G C 1.917 176.867 174.900 0.084 0.000 1.183 141 G CA 1.325 46.482 45.100 0.096 0.000 0.776 141 G HN 0.260 nan 8.290 nan 0.000 0.552 142 V N 0.735 120.716 119.914 0.111 0.000 2.343 142 V HA -0.189 3.931 4.120 0.000 0.000 0.247 142 V C 2.662 178.763 176.094 0.012 0.000 1.051 142 V CA 2.291 64.639 62.300 0.080 0.000 1.036 142 V CB -0.575 31.320 31.823 0.120 0.000 0.654 142 V HN 0.463 nan 8.190 nan 0.000 0.451 143 E N -0.172 120.054 120.200 0.044 0.000 2.110 143 E HA -0.272 4.078 4.350 0.000 0.000 0.193 143 E C 2.365 178.917 176.600 -0.080 0.000 0.988 143 E CA 1.384 57.756 56.400 -0.047 0.000 0.804 143 E CB -0.143 29.616 29.700 0.099 0.000 0.745 143 E HN 0.437 nan 8.360 nan 0.000 0.458 144 R N 1.006 121.500 120.500 -0.010 0.000 2.073 144 R HA -0.095 4.245 4.340 0.000 0.000 0.229 144 R C 2.020 178.299 176.300 -0.035 0.000 1.120 144 R CA 1.128 57.215 56.100 -0.021 0.000 0.967 144 R CB -0.404 29.898 30.300 0.003 0.000 0.862 144 R HN 0.077 nan 8.270 nan 0.000 0.436 145 I N 1.235 121.790 120.570 -0.025 0.000 2.163 145 I HA -0.215 3.955 4.170 0.000 0.000 0.243 145 I C 2.277 178.363 176.117 -0.051 0.000 1.085 145 I CA 1.664 62.952 61.300 -0.020 0.000 1.347 145 I CB -1.524 36.478 38.000 0.003 0.000 1.044 145 I HN 0.376 nan 8.210 nan 0.000 0.408 146 A N 0.985 123.733 122.820 -0.119 0.000 1.873 146 A HA -0.208 4.112 4.320 0.000 0.000 0.218 146 A C 2.575 180.087 177.584 -0.121 0.000 1.193 146 A CA 2.449 54.374 52.037 -0.187 0.000 0.629 146 A CB -0.929 17.739 19.000 -0.553 0.000 0.826 146 A HN 0.440 nan 8.150 nan 0.000 0.447 147 A N -0.710 122.042 122.820 -0.114 0.000 1.933 147 A HA -0.007 4.313 4.320 0.000 0.000 0.218 147 A C 2.181 179.748 177.584 -0.028 0.000 1.175 147 A CA 1.509 53.513 52.037 -0.054 0.000 0.628 147 A CB -0.513 18.460 19.000 -0.044 0.000 0.814 147 A HN 0.485 nan 8.150 nan 0.000 0.444 148 L N -1.221 119.986 121.223 -0.026 0.000 2.131 148 L HA -0.091 4.249 4.340 0.000 0.000 0.206 148 L C 3.020 179.887 176.870 -0.004 0.000 1.087 148 L CA 0.892 55.725 54.840 -0.011 0.000 0.767 148 L CB -0.410 41.645 42.059 -0.007 0.000 0.917 148 L HN 0.430 nan 8.230 nan 0.000 0.441 149 A N 0.246 123.062 122.820 -0.007 0.000 1.968 149 A HA 0.084 4.404 4.320 0.000 0.000 0.217 149 A C 1.656 179.243 177.584 0.006 0.000 1.169 149 A CA 0.797 52.836 52.037 0.003 0.000 0.638 149 A CB -1.078 17.925 19.000 0.006 0.000 0.812 149 A HN 0.364 nan 8.150 nan 0.000 0.446 150 G N 0.000 108.801 108.800 0.002 0.000 5.446 150 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 150 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 150 G CA 0.000 45.106 45.100 0.011 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925