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 1kpq_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVSESQLKKM VSKYKYRDLT VRETVNVITL YKDLKPVLDS YVFNDGSSRE DATA SEQUENCE LMNLTGTIPV PYRGNTYNIP ICLWLLDTYP YNPPICFVKP TSSMTIKTGK DATA SEQUENCE HVDANGKIYL PYLHEWKHPQ SDLLGLIQVM IVVFGDEPPV FSRP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 -0.000 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 3 V N 0.852 120.766 119.914 -0.000 0.000 4.337 3 V HA 0.445 4.445 4.120 -0.200 0.000 0.689 3 V C 0.247 176.343 176.094 0.003 0.000 2.062 3 V CA 1.187 63.488 62.300 0.003 0.000 2.964 3 V CB -0.877 30.948 31.823 0.004 0.000 1.062 3 V HN 2.215 nan 8.190 nan 0.000 0.630 4 S N 0.204 115.905 115.700 0.002 0.000 3.457 4 S HA -0.242 4.108 4.470 -0.200 0.000 0.661 4 S C 1.024 175.625 174.600 0.002 0.000 2.434 4 S CA 1.444 59.645 58.200 0.003 0.000 2.585 4 S CB -0.143 63.060 63.200 0.005 0.000 0.323 4 S HN 0.821 nan 8.310 nan 0.000 1.673 5 E N -0.304 119.897 120.200 0.002 0.000 2.340 5 E HA 0.080 4.310 4.350 -0.200 0.000 0.194 5 E C 1.969 178.572 176.600 0.005 0.000 0.996 5 E CA 0.588 56.989 56.400 0.002 0.000 0.869 5 E CB 0.048 29.749 29.700 0.002 0.000 0.835 5 E HN 0.386 nan 8.360 nan 0.000 0.493 6 S N 0.305 116.009 115.700 0.007 0.000 2.406 6 S HA -0.094 4.256 4.470 -0.200 0.000 0.224 6 S C 1.840 176.446 174.600 0.011 0.000 1.030 6 S CA 0.840 59.046 58.200 0.009 0.000 0.958 6 S CB 0.121 63.326 63.200 0.009 0.000 0.811 6 S HN 0.095 nan 8.310 nan 0.000 0.489 7 Q N 0.373 120.179 119.800 0.010 0.000 2.212 7 Q HA 0.177 4.397 4.340 -0.200 0.000 0.199 7 Q C 1.954 177.962 176.000 0.013 0.000 0.950 7 Q CA 0.553 56.364 55.803 0.013 0.000 0.863 7 Q CB -0.166 28.580 28.738 0.013 0.000 0.944 7 Q HN 0.425 nan 8.270 nan 0.000 0.465 8 L N 0.602 121.829 121.223 0.005 0.000 2.017 8 L HA -0.170 4.051 4.340 -0.200 0.000 0.208 8 L C 1.772 178.639 176.870 -0.005 0.000 1.073 8 L CA 1.912 56.750 54.840 -0.003 0.000 0.745 8 L CB -0.237 41.816 42.059 -0.010 0.000 0.894 8 L HN 0.021 nan 8.230 nan 0.000 0.432 9 K N -0.612 119.789 120.400 0.001 0.000 2.057 9 K HA -0.177 4.023 4.320 -0.200 0.000 0.206 9 K C 2.185 178.799 176.600 0.022 0.000 1.050 9 K CA 1.448 57.739 56.287 0.007 0.000 0.935 9 K CB -0.126 32.381 32.500 0.011 0.000 0.715 9 K HN 0.257 nan 8.250 nan 0.000 0.439 10 K N 0.169 120.583 120.400 0.024 0.000 2.211 10 K HA -0.132 4.068 4.320 -0.200 0.000 0.204 10 K C 1.922 178.551 176.600 0.048 0.000 1.047 10 K CA 1.353 57.660 56.287 0.033 0.000 0.935 10 K CB 0.001 32.517 32.500 0.028 0.000 0.728 10 K HN 0.109 nan 8.250 nan 0.000 0.452 11 M N -0.406 119.220 119.600 0.043 0.000 2.334 11 M HA -0.087 4.273 4.480 -0.200 0.000 0.266 11 M C 1.480 177.836 176.300 0.094 0.000 1.082 11 M CA 0.805 56.144 55.300 0.064 0.000 1.141 11 M CB 0.655 33.281 32.600 0.044 0.000 1.380 11 M HN -0.023 nan 8.290 nan 0.000 0.440 12 V N -3.823 116.119 119.914 0.045 0.000 3.177 12 V HA 0.247 4.247 4.120 -0.200 0.000 0.342 12 V C 1.334 177.506 176.094 0.130 0.000 1.379 12 V CA 0.190 62.512 62.300 0.037 0.000 1.191 12 V CB -0.261 31.442 31.823 -0.200 0.000 1.167 12 V HN 0.236 nan 8.190 nan 0.000 0.471 13 S N 0.370 116.138 115.700 0.113 0.000 2.481 13 S HA 0.012 4.362 4.470 -0.200 0.000 0.231 13 S C 1.901 176.565 174.600 0.107 0.000 0.996 13 S CA 0.965 59.220 58.200 0.092 0.000 0.942 13 S CB -0.150 63.087 63.200 0.060 0.000 0.768 13 S HN 0.664 nan 8.310 nan 0.000 0.520 14 K N -0.175 120.314 120.400 0.148 0.000 2.186 14 K HA 0.060 4.260 4.320 -0.200 0.000 0.202 14 K C -0.049 176.600 176.600 0.081 0.000 1.052 14 K CA 0.219 56.561 56.287 0.091 0.000 0.965 14 K CB -0.162 32.380 32.500 0.070 0.000 0.746 14 K HN 0.358 nan 8.250 nan 0.000 0.457 15 Y N 2.003 122.302 120.300 -0.001 0.000 2.683 15 Y HA -0.162 4.263 4.550 -0.207 0.000 0.340 15 Y C 1.744 177.616 175.900 -0.047 0.000 1.245 15 Y CA 0.876 58.967 58.100 -0.016 0.000 1.485 15 Y CB 0.530 39.011 38.460 0.034 0.000 1.328 15 Y HN -0.105 nan 8.280 nan 0.000 0.603 16 K N 1.380 121.751 120.400 -0.050 0.000 2.067 16 K HA -0.051 4.149 4.320 -0.200 0.000 0.203 16 K C 0.340 176.974 176.600 0.057 0.000 1.048 16 K CA 0.807 57.017 56.287 -0.128 0.000 0.954 16 K CB -0.011 32.251 32.500 -0.398 0.000 0.737 16 K HN 0.577 nan 8.250 nan 0.000 0.444 17 Y N 1.402 121.786 120.300 0.140 0.000 2.596 17 Y HA 0.165 4.595 4.550 -0.200 0.000 0.316 17 Y C 1.518 177.495 175.900 0.128 0.000 1.156 17 Y CA -0.554 57.616 58.100 0.117 0.000 1.300 17 Y CB -0.580 37.948 38.460 0.114 0.000 1.130 17 Y HN 0.057 nan 8.280 nan 0.000 0.518 18 R N 0.984 121.645 120.500 0.268 0.000 2.136 18 R HA -0.282 3.939 4.340 -0.200 0.000 0.242 18 R C 1.337 177.697 176.300 0.100 0.000 1.131 18 R CA 2.495 58.686 56.100 0.152 0.000 0.937 18 R CB -0.582 29.791 30.300 0.122 0.000 0.863 18 R HN 0.341 nan 8.270 nan 0.000 0.435 19 D N 0.190 120.652 120.400 0.104 0.000 2.172 19 D HA -0.186 4.334 4.640 -0.200 0.000 0.196 19 D C 2.027 178.365 176.300 0.064 0.000 0.999 19 D CA 1.273 55.316 54.000 0.071 0.000 0.856 19 D CB -0.106 40.736 40.800 0.070 0.000 0.934 19 D HN 0.301 nan 8.370 nan 0.000 0.453 20 L N -0.689 120.590 121.223 0.093 0.000 2.131 20 L HA -0.097 4.123 4.340 -0.200 0.000 0.206 20 L C 2.199 179.107 176.870 0.065 0.000 1.087 20 L CA 1.035 55.911 54.840 0.060 0.000 0.767 20 L CB -0.247 41.828 42.059 0.025 0.000 0.917 20 L HN 0.059 nan 8.230 nan 0.000 0.441 21 T N -0.832 113.776 114.554 0.090 0.000 2.674 21 T HA -0.179 4.051 4.350 -0.200 0.000 0.265 21 T C 1.898 176.600 174.700 0.003 0.000 1.039 21 T CA 1.598 63.724 62.100 0.043 0.000 1.150 21 T CB -0.202 68.652 68.868 -0.022 0.000 0.864 21 T HN 0.103 nan 8.240 nan 0.000 0.427 22 V N 1.606 121.517 119.914 -0.006 0.000 2.282 22 V HA -0.230 3.770 4.120 -0.200 0.000 0.249 22 V C 2.642 178.740 176.094 0.006 0.000 1.057 22 V CA 1.870 64.164 62.300 -0.009 0.000 1.032 22 V CB -0.627 31.194 31.823 -0.003 0.000 0.645 22 V HN 0.375 nan 8.190 nan 0.000 0.447 23 R N -0.230 120.280 120.500 0.017 0.000 2.080 23 R HA -0.264 3.956 4.340 -0.200 0.000 0.236 23 R C 2.385 178.699 176.300 0.023 0.000 1.137 23 R CA 2.365 58.477 56.100 0.020 0.000 0.943 23 R CB -0.281 30.032 30.300 0.023 0.000 0.846 23 R HN 0.554 nan 8.270 nan 0.000 0.431 24 E N -0.664 119.554 120.200 0.031 0.000 2.058 24 E HA -0.154 4.076 4.350 -0.200 0.000 0.194 24 E C 1.806 178.426 176.600 0.033 0.000 0.997 24 E CA 2.166 58.592 56.400 0.042 0.000 0.801 24 E CB -0.116 29.622 29.700 0.063 0.000 0.746 24 E HN 0.307 nan 8.360 nan 0.000 0.450 25 T N -0.373 114.193 114.554 0.020 0.000 2.643 25 T HA -0.162 4.068 4.350 -0.200 0.000 0.264 25 T C 1.865 176.571 174.700 0.011 0.000 1.045 25 T CA 1.323 63.429 62.100 0.009 0.000 1.155 25 T CB -0.603 68.257 68.868 -0.013 0.000 0.863 25 T HN 0.025 nan 8.240 nan 0.000 0.420 26 V N 2.948 122.867 119.914 0.007 0.000 2.313 26 V HA -0.274 3.726 4.120 -0.200 0.000 0.253 26 V C 2.566 178.667 176.094 0.011 0.000 1.070 26 V CA 2.204 64.508 62.300 0.007 0.000 1.057 26 V CB -0.564 31.262 31.823 0.006 0.000 0.653 26 V HN 0.563 nan 8.190 nan 0.000 0.450 27 N N -0.234 118.476 118.700 0.017 0.000 2.109 27 N HA -0.126 4.494 4.740 -0.200 0.000 0.188 27 N C 1.834 177.362 175.510 0.031 0.000 1.034 27 N CA 2.092 55.153 53.050 0.019 0.000 0.846 27 N CB -0.365 38.137 38.487 0.025 0.000 1.010 27 N HN 0.316 nan 8.380 nan 0.000 0.425 28 V N 3.326 123.266 119.914 0.043 0.000 2.233 28 V HA -0.295 3.705 4.120 -0.200 0.000 0.252 28 V C 2.594 178.738 176.094 0.082 0.000 1.063 28 V CA 2.231 64.572 62.300 0.068 0.000 1.032 28 V CB -0.777 31.073 31.823 0.046 0.000 0.645 28 V HN 0.501 nan 8.190 nan 0.000 0.446 29 I N -1.815 118.784 120.570 0.047 0.000 2.113 29 I HA -0.214 3.836 4.170 -0.200 0.000 0.238 29 I C 2.412 178.547 176.117 0.030 0.000 1.070 29 I CA 2.397 63.723 61.300 0.042 0.000 1.332 29 I CB -1.635 36.376 38.000 0.019 0.000 1.044 29 I HN 0.262 nan 8.210 nan 0.000 0.402 30 T N 1.913 116.473 114.554 0.010 0.000 2.649 30 T HA -0.222 4.008 4.350 -0.200 0.000 0.268 30 T C 1.924 176.599 174.700 -0.043 0.000 1.036 30 T CA 2.413 64.506 62.100 -0.012 0.000 1.157 30 T CB -0.481 68.380 68.868 -0.011 0.000 0.861 30 T HN 0.318 nan 8.240 nan 0.000 0.445 31 L N -1.403 119.795 121.223 -0.042 0.000 2.005 31 L HA 0.079 4.299 4.340 -0.200 0.000 0.207 31 L C -0.099 176.597 176.870 -0.290 0.000 1.072 31 L CA 1.453 56.205 54.840 -0.147 0.000 0.744 31 L CB 0.043 42.057 42.059 -0.074 0.000 0.895 31 L HN 0.246 nan 8.230 nan 0.000 0.433 32 Y N -0.060 120.228 120.300 -0.021 0.000 2.332 32 Y HA 0.299 4.724 4.550 -0.209 0.000 0.326 32 Y C 0.083 175.969 175.900 -0.023 0.000 0.978 32 Y CA -1.234 56.852 58.100 -0.023 0.000 1.205 32 Y CB 1.024 39.465 38.460 -0.032 0.000 1.131 32 Y HN -0.181 nan 8.280 nan 0.000 0.462 33 K N 3.290 123.757 120.400 0.111 0.000 3.216 33 K HA 0.066 4.266 4.320 -0.200 0.000 0.277 33 K C -0.394 176.245 176.600 0.065 0.000 1.246 33 K CA 0.394 56.718 56.287 0.063 0.000 1.227 33 K CB 0.149 32.665 32.500 0.028 0.000 1.487 33 K HN 0.801 nan 8.250 nan 0.000 0.341 34 D N -0.532 119.913 120.400 0.076 0.000 2.760 34 D HA 0.045 4.566 4.640 -0.200 0.000 0.285 34 D C 0.259 176.556 176.300 -0.005 0.000 1.178 34 D CA -0.101 53.917 54.000 0.031 0.000 1.031 34 D CB 0.659 41.472 40.800 0.022 0.000 1.544 34 D HN 0.089 nan 8.370 nan 0.000 0.468 35 L N 3.081 124.298 121.223 -0.010 0.000 2.500 35 L HA 0.099 4.319 4.340 -0.200 0.000 0.272 35 L C 0.562 177.416 176.870 -0.027 0.000 1.149 35 L CA 0.943 55.759 54.840 -0.039 0.000 0.897 35 L CB 0.083 42.113 42.059 -0.047 0.000 1.178 35 L HN -0.150 nan 8.230 nan 0.000 0.473 36 K N 5.864 126.239 120.400 -0.041 0.000 2.138 36 K HA 0.457 4.658 4.320 -0.200 0.000 0.263 36 K C -2.269 174.302 176.600 -0.048 0.000 0.965 36 K CA -1.715 54.551 56.287 -0.035 0.000 0.868 36 K CB 1.698 34.179 32.500 -0.030 0.000 1.083 36 K HN 0.299 nan 8.250 nan 0.000 0.443 37 P HA 0.151 nan 4.420 nan 0.000 0.276 37 P C -0.669 176.603 177.300 -0.047 0.000 1.230 37 P CA -0.305 62.766 63.100 -0.047 0.000 0.776 37 P CB 0.892 32.569 31.700 -0.039 0.000 0.888 38 V N 3.314 123.192 119.914 -0.061 0.000 3.102 38 V HA 0.521 4.521 4.120 -0.200 0.000 0.312 38 V C -0.486 175.593 176.094 -0.025 0.000 1.135 38 V CA -0.904 61.367 62.300 -0.049 0.000 1.022 38 V CB 2.770 34.546 31.823 -0.079 0.000 1.056 38 V HN 0.447 nan 8.190 nan 0.000 0.436 39 L N 2.657 123.890 121.223 0.017 0.000 2.439 39 L HA 0.732 4.952 4.340 -0.200 0.000 0.270 39 L C -2.051 174.894 176.870 0.125 0.000 0.972 39 L CA 0.004 54.892 54.840 0.080 0.000 0.836 39 L CB 1.415 43.523 42.059 0.081 0.000 1.255 39 L HN 0.978 nan 8.230 nan 0.000 0.404 40 D N 2.479 123.007 120.400 0.214 0.000 2.896 40 D HA 0.441 4.961 4.640 -0.200 0.000 0.241 40 D C -1.127 175.404 176.300 0.386 0.000 1.188 40 D CA 0.024 54.200 54.000 0.294 0.000 0.879 40 D CB 2.247 43.269 40.800 0.369 0.000 1.553 40 D HN 0.484 nan 8.370 nan 0.000 0.515 41 S N 3.083 118.967 115.700 0.307 0.000 2.651 41 S HA 0.733 5.083 4.470 -0.200 0.000 0.291 41 S C -1.405 173.402 174.600 0.345 0.000 1.141 41 S CA -0.388 57.989 58.200 0.294 0.000 1.027 41 S CB 0.618 63.934 63.200 0.193 0.000 1.043 41 S HN 0.464 nan 8.310 nan 0.000 0.530 42 Y N 1.476 121.861 120.300 0.142 0.000 2.552 42 Y HA 0.405 4.837 4.550 -0.195 0.000 0.337 42 Y C 0.057 176.032 175.900 0.124 0.000 1.094 42 Y CA -0.705 57.437 58.100 0.071 0.000 1.028 42 Y CB 1.317 39.748 38.460 -0.048 0.000 1.321 42 Y HN 0.763 nan 8.280 nan 0.000 0.456 43 V N 1.072 120.935 119.914 -0.085 0.000 3.893 43 V HA 0.389 4.389 4.120 -0.200 0.000 0.284 43 V C -1.103 175.132 176.094 0.234 0.000 1.040 43 V CA 0.105 62.444 62.300 0.066 0.000 1.050 43 V CB 0.469 32.235 31.823 -0.094 0.000 1.209 43 V HN 0.615 nan 8.190 nan 0.000 0.457 44 F N 0.488 120.449 119.950 0.018 0.000 2.604 44 F HA 0.495 4.899 4.527 -0.204 0.000 0.316 44 F C 0.587 176.392 175.800 0.009 0.000 1.136 44 F CA -0.111 57.906 58.000 0.028 0.000 0.989 44 F CB 1.643 40.652 39.000 0.014 0.000 1.258 44 F HN 0.759 nan 8.300 nan 0.000 0.451 45 N N 1.416 120.180 118.700 0.106 0.000 3.826 45 N HA -0.316 4.305 4.740 -0.200 0.000 0.217 45 N C 0.085 175.617 175.510 0.036 0.000 0.197 45 N CA 2.392 55.486 53.050 0.072 0.000 2.951 45 N CB -0.815 37.734 38.487 0.102 0.000 1.282 45 N HN 0.835 nan 8.380 nan 0.000 0.338 46 D N -1.013 119.414 120.400 0.046 0.000 3.964 46 D HA 0.468 4.989 4.640 -0.200 0.000 0.269 46 D C 0.358 176.671 176.300 0.021 0.000 1.500 46 D CA 1.149 55.160 54.000 0.019 0.000 0.770 46 D CB -0.295 40.512 40.800 0.011 0.000 1.356 46 D HN 0.620 nan 8.370 nan 0.000 0.755 47 G N -0.808 108.015 108.800 0.038 0.000 4.386 47 G HA2 0.006 3.846 3.960 -0.200 0.000 0.183 47 G HA3 0.006 3.846 3.960 -0.200 0.000 0.183 47 G C 0.321 175.252 174.900 0.052 0.000 1.226 47 G CA 0.144 45.262 45.100 0.030 0.000 0.926 47 G HN 0.230 nan 8.290 nan 0.000 0.306 48 S N 0.089 115.837 115.700 0.080 0.000 2.564 48 S HA 0.456 4.807 4.470 -0.200 0.000 0.263 48 S C 0.234 174.925 174.600 0.152 0.000 1.378 48 S CA 1.271 59.521 58.200 0.084 0.000 0.996 48 S CB 0.975 64.219 63.200 0.075 0.000 0.881 48 S HN 1.231 nan 8.310 nan 0.000 0.555 49 S N -0.143 115.620 115.700 0.104 0.000 2.556 49 S HA 0.591 4.941 4.470 -0.200 0.000 0.280 49 S C -1.186 173.453 174.600 0.065 0.000 1.141 49 S CA -0.800 57.510 58.200 0.183 0.000 0.883 49 S CB 1.055 64.319 63.200 0.106 0.000 1.103 49 S HN 0.692 nan 8.310 nan 0.000 0.453 50 R N 1.067 121.663 120.500 0.161 0.000 2.869 50 R HA 0.554 4.774 4.340 -0.200 0.000 0.263 50 R C -1.308 175.089 176.300 0.162 0.000 1.066 50 R CA -0.821 55.305 56.100 0.044 0.000 0.960 50 R CB 1.696 31.908 30.300 -0.146 0.000 1.221 50 R HN 0.695 nan 8.270 nan 0.000 0.474 51 E N 1.698 121.971 120.200 0.122 0.000 2.145 51 E HA 0.365 4.595 4.350 -0.200 0.000 0.270 51 E C -1.055 175.722 176.600 0.296 0.000 0.906 51 E CA -0.589 55.939 56.400 0.213 0.000 0.761 51 E CB 1.518 31.333 29.700 0.192 0.000 1.116 51 E HN 0.057 nan 8.360 nan 0.000 0.408 52 L N 3.887 125.360 121.223 0.418 0.000 2.386 52 L HA 0.485 4.705 4.340 -0.200 0.000 0.271 52 L C -0.143 177.074 176.870 0.578 0.000 0.993 52 L CA -0.844 54.347 54.840 0.584 0.000 0.819 52 L CB 1.516 43.893 42.059 0.530 0.000 1.294 52 L HN 0.694 nan 8.230 nan 0.000 0.414 53 M N 2.981 122.881 119.600 0.500 0.000 2.318 53 M HA 0.546 4.907 4.480 -0.200 0.000 0.347 53 M C -0.582 175.753 176.300 0.058 0.000 1.175 53 M CA -0.234 55.168 55.300 0.170 0.000 1.075 53 M CB 1.654 34.235 32.600 -0.033 0.000 1.614 53 M HN 0.574 nan 8.290 nan 0.000 0.456 54 N N 3.727 122.320 118.700 -0.178 0.000 2.292 54 N HA 0.577 5.197 4.740 -0.200 0.000 0.303 54 N C -1.884 173.492 175.510 -0.224 0.000 1.140 54 N CA -0.771 52.050 53.050 -0.383 0.000 0.788 54 N CB 2.051 39.998 38.487 -0.900 0.000 1.361 54 N HN 0.900 nan 8.380 nan 0.000 0.489 55 L N 0.864 121.972 121.223 -0.191 0.000 2.295 55 L HA 0.369 4.589 4.340 -0.200 0.000 0.281 55 L C -0.249 176.515 176.870 -0.176 0.000 1.018 55 L CA -0.304 54.454 54.840 -0.136 0.000 0.841 55 L CB 1.454 43.467 42.059 -0.077 0.000 1.218 55 L HN 0.520 nan 8.230 nan 0.000 0.424 56 T N 2.174 116.633 114.554 -0.158 0.000 2.779 56 T HA 0.792 5.022 4.350 -0.200 0.000 0.280 56 T C 0.201 174.832 174.700 -0.115 0.000 0.987 56 T CA -0.507 61.497 62.100 -0.160 0.000 0.966 56 T CB 1.787 70.567 68.868 -0.147 0.000 0.933 56 T HN 0.784 nan 8.240 nan 0.000 0.442 57 G N 1.457 110.184 108.800 -0.121 0.000 2.554 57 G HA2 0.692 4.532 3.960 -0.200 0.000 0.306 57 G HA3 0.692 4.532 3.960 -0.200 0.000 0.306 57 G C -1.164 173.679 174.900 -0.095 0.000 1.320 57 G CA -0.709 44.336 45.100 -0.092 0.000 0.800 57 G HN 0.796 nan 8.290 nan 0.000 0.481 58 T N -1.519 112.989 114.554 -0.076 0.000 2.916 58 T HA 0.710 4.940 4.350 -0.200 0.000 0.298 58 T C -0.853 173.801 174.700 -0.076 0.000 1.031 58 T CA -0.683 61.379 62.100 -0.062 0.000 0.993 58 T CB 1.855 70.709 68.868 -0.024 0.000 1.045 58 T HN 0.496 nan 8.240 nan 0.000 0.454 59 I N 3.248 123.763 120.570 -0.092 0.000 2.474 59 I HA 0.446 4.496 4.170 -0.200 0.000 0.294 59 I C -2.455 173.653 176.117 -0.016 0.000 1.005 59 I CA -2.907 58.323 61.300 -0.117 0.000 1.113 59 I CB 2.045 39.888 38.000 -0.262 0.000 1.289 59 I HN 0.479 nan 8.210 nan 0.000 0.436 60 P HA 0.162 nan 4.420 nan 0.000 0.281 60 P C -0.474 176.881 177.300 0.092 0.000 1.286 60 P CA -0.155 62.987 63.100 0.071 0.000 0.772 60 P CB 0.857 32.600 31.700 0.071 0.000 0.862 61 V N 7.239 127.241 119.914 0.147 0.000 2.284 61 V HA 0.259 4.259 4.120 -0.200 0.000 0.274 61 V C -1.991 174.228 176.094 0.209 0.000 1.023 61 V CA -1.952 60.447 62.300 0.164 0.000 0.808 61 V CB 1.359 33.286 31.823 0.173 0.000 1.035 61 V HN 0.488 nan 8.190 nan 0.000 0.445 62 P HA 0.288 nan 4.420 nan 0.000 0.275 62 P C -1.371 176.079 177.300 0.250 0.000 1.228 62 P CA -0.228 62.983 63.100 0.186 0.000 0.786 62 P CB 0.803 32.574 31.700 0.119 0.000 0.927 63 Y N 2.095 122.450 120.300 0.091 0.000 2.399 63 Y HA 0.366 4.796 4.550 -0.200 0.000 0.327 63 Y C 0.544 176.480 175.900 0.061 0.000 1.111 63 Y CA -0.823 57.320 58.100 0.071 0.000 1.047 63 Y CB 1.498 40.006 38.460 0.080 0.000 1.259 63 Y HN 0.365 nan 8.280 nan 0.000 0.434 64 R N 3.835 124.014 120.500 -0.535 0.000 3.953 64 R HA -0.184 4.037 4.340 -0.200 0.000 0.340 64 R C 0.913 177.119 176.300 -0.156 0.000 1.195 64 R CA 1.745 57.582 56.100 -0.438 0.000 0.929 64 R CB -1.524 28.437 30.300 -0.566 0.000 1.402 64 R HN 1.813 nan 8.270 nan 0.000 0.540 65 G N -2.004 106.752 108.800 -0.074 0.000 2.141 65 G HA2 -0.317 3.524 3.960 -0.200 0.000 0.231 65 G HA3 -0.317 3.524 3.960 -0.200 0.000 0.231 65 G C 0.050 174.963 174.900 0.022 0.000 0.984 65 G CA 0.169 45.258 45.100 -0.017 0.000 0.660 65 G HN 0.476 nan 8.290 nan 0.000 0.525 66 N N -0.510 118.227 118.700 0.062 0.000 2.604 66 N HA 0.652 5.272 4.740 -0.200 0.000 0.297 66 N C -0.760 174.825 175.510 0.126 0.000 1.266 66 N CA -0.105 53.004 53.050 0.099 0.000 0.961 66 N CB 1.097 39.679 38.487 0.159 0.000 1.166 66 N HN 0.081 nan 8.380 nan 0.000 0.601 67 T N 0.673 115.293 114.554 0.111 0.000 2.881 67 T HA 0.329 4.560 4.350 -0.200 0.000 0.291 67 T C -1.404 173.360 174.700 0.108 0.000 0.990 67 T CA -0.399 61.768 62.100 0.112 0.000 0.976 67 T CB 0.684 69.588 68.868 0.059 0.000 0.970 67 T HN 0.301 nan 8.240 nan 0.000 0.438 68 Y N 2.265 122.600 120.300 0.058 0.000 2.549 68 Y HA 0.525 4.955 4.550 -0.199 0.000 0.339 68 Y C -0.314 175.606 175.900 0.034 0.000 1.053 68 Y CA -1.232 56.892 58.100 0.041 0.000 1.105 68 Y CB 1.696 40.183 38.460 0.045 0.000 1.258 68 Y HN 0.585 nan 8.280 nan 0.000 0.478 69 N N 3.512 122.369 118.700 0.262 0.000 2.696 69 N HA 0.399 5.019 4.740 -0.200 0.000 0.246 69 N C -1.628 174.023 175.510 0.236 0.000 1.057 69 N CA -0.209 52.943 53.050 0.171 0.000 0.867 69 N CB 0.752 39.268 38.487 0.049 0.000 1.141 69 N HN 0.361 nan 8.380 nan 0.000 0.517 70 I N 2.753 123.449 120.570 0.210 0.000 2.307 70 I HA 0.344 4.395 4.170 -0.200 0.000 0.289 70 I C -1.985 174.170 176.117 0.063 0.000 1.021 70 I CA -2.026 59.380 61.300 0.177 0.000 1.224 70 I CB 1.011 39.170 38.000 0.264 0.000 1.376 70 I HN 0.224 nan 8.210 nan 0.000 0.470 71 P HA 0.361 nan 4.420 nan 0.000 0.274 71 P C -0.939 176.307 177.300 -0.089 0.000 1.246 71 P CA -0.169 62.907 63.100 -0.040 0.000 0.795 71 P CB 1.097 32.775 31.700 -0.037 0.000 1.006 72 I N -2.229 118.239 120.570 -0.169 0.000 2.722 72 I HA 0.434 4.484 4.170 -0.200 0.000 0.292 72 I C -1.652 174.255 176.117 -0.349 0.000 1.267 72 I CA -0.968 60.179 61.300 -0.254 0.000 1.036 72 I CB 1.188 39.040 38.000 -0.247 0.000 1.281 72 I HN 0.350 nan 8.210 nan 0.000 0.423 73 C N 6.386 125.313 119.300 -0.620 0.000 2.456 73 C HA 0.870 5.210 4.460 -0.200 0.000 0.325 73 C C -0.473 174.120 174.990 -0.663 0.000 1.217 73 C CA -0.246 58.321 59.018 -0.751 0.000 1.687 73 C CB 1.323 28.481 27.740 -0.971 0.000 2.270 73 C HN 0.855 nan 8.230 nan 0.000 0.499 74 L N 3.323 124.421 121.223 -0.209 0.000 2.333 74 L HA 0.718 4.938 4.340 -0.200 0.000 0.263 74 L C -1.310 175.624 176.870 0.107 0.000 1.014 74 L CA -0.230 54.691 54.840 0.136 0.000 0.820 74 L CB 1.880 43.977 42.059 0.064 0.000 1.352 74 L HN 0.785 nan 8.230 nan 0.000 0.421 75 W N 3.028 124.524 121.300 0.328 0.000 2.819 75 W HA 0.641 5.174 4.660 -0.212 0.000 0.337 75 W C -0.974 175.660 176.519 0.192 0.000 1.077 75 W CA -0.505 56.965 57.345 0.208 0.000 1.226 75 W CB 1.725 31.224 29.460 0.064 0.000 1.419 75 W HN 0.020 nan 8.180 nan 0.000 0.502 76 L N 4.775 126.325 121.223 0.545 0.000 2.279 76 L HA 0.593 4.813 4.340 -0.200 0.000 0.262 76 L C -0.168 177.013 176.870 0.519 0.000 1.019 76 L CA -1.257 53.870 54.840 0.478 0.000 0.823 76 L CB 1.430 43.725 42.059 0.394 0.000 1.358 76 L HN 0.299 nan 8.230 nan 0.000 0.432 77 L N -1.581 119.929 121.223 0.480 0.000 2.403 77 L HA 0.569 4.789 4.340 -0.200 0.000 0.253 77 L C -0.111 176.762 176.870 0.006 0.000 1.045 77 L CA -0.573 54.372 54.840 0.174 0.000 0.845 77 L CB 0.767 42.913 42.059 0.145 0.000 1.447 77 L HN 0.352 nan 8.230 nan 0.000 0.411 78 D N -0.552 119.631 120.400 -0.361 0.000 2.162 78 D HA 0.040 4.560 4.640 -0.200 0.000 0.203 78 D C 1.467 177.525 176.300 -0.404 0.000 0.967 78 D CA 1.998 55.744 54.000 -0.423 0.000 0.840 78 D CB 0.726 41.243 40.800 -0.470 0.000 0.972 78 D HN 0.880 nan 8.370 nan 0.000 0.482 79 T N -3.149 111.287 114.554 -0.197 0.000 3.523 79 T HA 0.010 4.240 4.350 -0.200 0.000 0.288 79 T C -1.073 173.799 174.700 0.287 0.000 0.849 79 T CA -0.314 61.736 62.100 -0.083 0.000 0.961 79 T CB -0.540 68.027 68.868 -0.502 0.000 1.179 79 T HN -0.069 nan 8.240 nan 0.000 0.598 80 Y N 1.494 121.763 120.300 -0.051 0.000 2.630 80 Y HA 0.629 5.059 4.550 -0.199 0.000 0.337 80 Y C -1.800 174.125 175.900 0.041 0.000 1.051 80 Y CA -1.883 56.218 58.100 0.002 0.000 1.121 80 Y CB 1.762 40.206 38.460 -0.028 0.000 1.299 80 Y HN -0.061 nan 8.280 nan 0.000 0.498 81 P HA -0.075 nan 4.420 nan 0.000 0.215 81 P C -0.458 176.588 177.300 -0.423 0.000 1.157 81 P CA 1.298 64.204 63.100 -0.323 0.000 0.856 81 P CB 0.305 31.931 31.700 -0.124 0.000 0.786 82 Y N 1.082 121.235 120.300 -0.246 0.000 2.504 82 Y HA 0.131 4.551 4.550 -0.218 0.000 0.351 82 Y C 1.827 177.670 175.900 -0.095 0.000 0.988 82 Y CA -0.175 57.808 58.100 -0.195 0.000 1.239 82 Y CB -0.343 38.037 38.460 -0.134 0.000 1.128 82 Y HN -0.142 nan 8.280 nan 0.000 0.525 83 N N 3.611 122.284 118.700 -0.044 0.000 2.049 83 N HA -0.161 4.459 4.740 -0.200 0.000 0.198 83 N C -2.097 173.426 175.510 0.023 0.000 1.030 83 N CA 1.192 54.276 53.050 0.057 0.000 0.870 83 N CB -0.736 37.726 38.487 -0.041 0.000 1.045 83 N HN 0.372 nan 8.380 nan 0.000 0.434 84 P HA 0.193 nan 4.420 nan 0.000 0.278 84 P C -2.696 174.666 177.300 0.102 0.000 1.238 84 P CA -1.198 61.785 63.100 -0.195 0.000 0.794 84 P CB 0.790 31.999 31.700 -0.819 0.000 0.955 85 P HA 0.302 nan 4.420 nan 0.000 0.274 85 P C -0.366 177.118 177.300 0.307 0.000 1.256 85 P CA -0.183 63.090 63.100 0.289 0.000 0.795 85 P CB 0.531 32.417 31.700 0.310 0.000 1.038 86 I N 0.699 121.443 120.570 0.290 0.000 2.437 86 I HA 0.239 4.289 4.170 -0.200 0.000 0.298 86 I C 0.209 176.559 176.117 0.387 0.000 0.984 86 I CA -0.253 61.204 61.300 0.262 0.000 1.214 86 I CB 0.791 38.857 38.000 0.111 0.000 1.365 86 I HN 0.462 nan 8.210 nan 0.000 0.469 87 C N 5.238 124.760 119.300 0.370 0.000 2.382 87 C HA 0.939 5.279 4.460 -0.200 0.000 0.327 87 C C -0.655 174.641 174.990 0.511 0.000 1.250 87 C CA -0.917 58.336 59.018 0.392 0.000 1.707 87 C CB 0.099 27.976 27.740 0.228 0.000 2.272 87 C HN 0.660 nan 8.230 nan 0.000 0.506 88 F N 0.750 120.773 119.950 0.122 0.000 2.672 88 F HA 0.657 5.055 4.527 -0.215 0.000 0.311 88 F C -1.153 174.700 175.800 0.088 0.000 1.113 88 F CA -1.566 56.506 58.000 0.119 0.000 0.996 88 F CB 0.334 39.416 39.000 0.137 0.000 1.286 88 F HN 0.685 nan 8.300 nan 0.000 0.441 89 V N 3.370 123.291 119.914 0.013 0.000 2.649 89 V HA 0.409 4.409 4.120 -0.200 0.000 0.292 89 V C -0.320 175.717 176.094 -0.096 0.000 1.055 89 V CA -0.398 61.859 62.300 -0.072 0.000 1.023 89 V CB 1.302 33.185 31.823 0.099 0.000 0.992 89 V HN 0.805 nan 8.190 nan 0.000 0.480 90 K N 7.517 127.821 120.400 -0.160 0.000 2.263 90 K HA 0.495 4.695 4.320 -0.200 0.000 0.272 90 K C -2.484 174.114 176.600 -0.003 0.000 1.033 90 K CA -1.675 54.569 56.287 -0.073 0.000 0.884 90 K CB 1.690 34.107 32.500 -0.139 0.000 1.107 90 K HN 0.582 nan 8.250 nan 0.000 0.460 91 P HA 0.103 nan 4.420 nan 0.000 0.274 91 P C -0.064 177.259 177.300 0.038 0.000 1.231 91 P CA -0.261 62.864 63.100 0.041 0.000 0.790 91 P CB 0.770 32.499 31.700 0.048 0.000 0.951 92 T N -2.284 112.292 114.554 0.038 0.000 2.898 92 T HA 0.332 4.562 4.350 -0.200 0.000 0.283 92 T C 1.140 175.859 174.700 0.032 0.000 1.059 92 T CA -0.228 61.891 62.100 0.032 0.000 0.958 92 T CB 0.154 69.040 68.868 0.030 0.000 1.594 92 T HN 0.198 nan 8.240 nan 0.000 0.598 93 S N -0.896 114.819 115.700 0.025 0.000 2.502 93 S HA 0.159 4.509 4.470 -0.200 0.000 0.228 93 S C 2.180 176.791 174.600 0.017 0.000 1.061 93 S CA 0.410 58.623 58.200 0.022 0.000 0.935 93 S CB -0.356 62.855 63.200 0.018 0.000 0.809 93 S HN 0.661 nan 8.310 nan 0.000 0.510 94 S N 0.673 116.380 115.700 0.012 0.000 2.348 94 S HA 0.255 4.605 4.470 -0.200 0.000 0.219 94 S C 0.914 175.518 174.600 0.006 0.000 1.033 94 S CA 0.654 58.856 58.200 0.004 0.000 0.974 94 S CB -0.116 63.080 63.200 -0.006 0.000 0.868 94 S HN 0.326 nan 8.310 nan 0.000 0.459 95 M N 0.862 120.472 119.600 0.017 0.000 1.921 95 M HA 0.236 4.596 4.480 -0.200 0.000 0.243 95 M C -0.068 176.260 176.300 0.047 0.000 1.280 95 M CA 0.528 55.846 55.300 0.029 0.000 0.988 95 M CB 1.010 33.647 32.600 0.061 0.000 1.336 95 M HN 0.175 nan 8.290 nan 0.000 0.496 96 T N -0.196 114.404 114.554 0.077 0.000 2.804 96 T HA 0.608 4.838 4.350 -0.200 0.000 0.290 96 T C -1.370 173.408 174.700 0.130 0.000 1.099 96 T CA -0.672 61.500 62.100 0.120 0.000 1.011 96 T CB 1.234 70.219 68.868 0.196 0.000 1.291 96 T HN 0.570 nan 8.240 nan 0.000 0.523 97 I N 1.543 122.171 120.570 0.097 0.000 2.466 97 I HA 0.371 4.421 4.170 -0.200 0.000 0.279 97 I C 0.288 176.382 176.117 -0.038 0.000 1.033 97 I CA -0.467 60.850 61.300 0.028 0.000 1.123 97 I CB 0.835 38.837 38.000 0.004 0.000 1.237 97 I HN 0.442 nan 8.210 nan 0.000 0.460 98 K N 6.736 127.080 120.400 -0.094 0.000 2.862 98 K HA 0.174 4.374 4.320 -0.200 0.000 0.229 98 K C 0.208 176.655 176.600 -0.254 0.000 1.107 98 K CA 0.529 56.630 56.287 -0.310 0.000 1.222 98 K CB -0.330 31.739 32.500 -0.719 0.000 1.067 98 K HN 0.929 nan 8.250 nan 0.000 0.464 99 T N -3.209 111.233 114.554 -0.187 0.000 0.544 99 T HA -0.242 3.988 4.350 -0.200 0.000 0.774 99 T C 0.534 175.092 174.700 -0.238 0.000 0.992 99 T CA 0.347 62.335 62.100 -0.186 0.000 4.075 99 T CB -1.035 67.737 68.868 -0.160 0.000 2.302 99 T HN 0.490 nan 8.240 nan 0.000 0.398 100 G N -1.458 107.207 108.800 -0.226 0.000 2.550 100 G HA2 0.542 4.382 3.960 -0.200 0.000 0.293 100 G HA3 0.542 4.382 3.960 -0.200 0.000 0.293 100 G C 0.075 174.895 174.900 -0.132 0.000 1.402 100 G CA 0.045 44.998 45.100 -0.245 0.000 0.784 100 G HN 0.694 nan 8.290 nan 0.000 0.482 101 K N -0.881 119.494 120.400 -0.041 0.000 2.089 101 K HA -0.220 3.980 4.320 -0.200 0.000 0.210 101 K C 1.919 178.636 176.600 0.194 0.000 1.048 101 K CA 2.635 58.983 56.287 0.101 0.000 0.926 101 K CB -0.198 32.408 32.500 0.177 0.000 0.714 101 K HN 0.780 nan 8.250 nan 0.000 0.448 102 H N -2.966 116.153 119.070 0.082 0.000 2.657 102 H HA 0.195 4.631 4.556 -0.199 0.000 0.262 102 H C 0.471 175.881 175.328 0.136 0.000 0.965 102 H CA -0.579 55.564 56.048 0.158 0.000 1.184 102 H CB -0.094 29.777 29.762 0.182 0.000 1.443 102 H HN -0.236 nan 8.280 nan 0.000 0.462 103 V N 4.333 124.034 119.914 -0.356 0.000 2.450 103 V HA -0.089 3.911 4.120 -0.200 0.000 0.264 103 V C -0.006 176.012 176.094 -0.127 0.000 0.996 103 V CA 0.458 62.627 62.300 -0.218 0.000 1.138 103 V CB -0.745 30.884 31.823 -0.323 0.000 1.051 103 V HN 0.425 nan 8.190 nan 0.000 0.470 104 D N 3.967 124.315 120.400 -0.087 0.000 2.356 104 D HA 0.216 4.737 4.640 -0.200 0.000 0.258 104 D C 1.363 177.594 176.300 -0.116 0.000 1.279 104 D CA 0.367 54.271 54.000 -0.160 0.000 1.016 104 D CB 0.870 41.497 40.800 -0.288 0.000 1.107 104 D HN 0.449 nan 8.370 nan 0.000 0.544 105 A N 0.233 122.977 122.820 -0.127 0.000 2.067 105 A HA -0.140 4.060 4.320 -0.200 0.000 0.219 105 A C 1.443 178.998 177.584 -0.049 0.000 1.158 105 A CA 1.054 53.039 52.037 -0.087 0.000 0.661 105 A CB -0.235 18.711 19.000 -0.090 0.000 0.801 105 A HN 0.342 nan 8.150 nan 0.000 0.452 106 N N -0.687 117.984 118.700 -0.048 0.000 2.322 106 N HA 0.149 4.769 4.740 -0.200 0.000 0.194 106 N C 1.125 176.683 175.510 0.080 0.000 1.126 106 N CA 0.890 53.942 53.050 0.003 0.000 0.845 106 N CB 0.377 38.849 38.487 -0.025 0.000 0.976 106 N HN 0.561 nan 8.380 nan 0.000 0.475 107 G N 1.353 110.185 108.800 0.053 0.000 2.175 107 G HA2 -0.352 3.488 3.960 -0.200 0.000 0.265 107 G HA3 -0.352 3.488 3.960 -0.200 0.000 0.265 107 G C 0.263 175.270 174.900 0.178 0.000 0.979 107 G CA 0.821 45.980 45.100 0.100 0.000 0.663 107 G HN 0.505 nan 8.290 nan 0.000 0.533 108 K N -0.015 120.475 120.400 0.151 0.000 2.237 108 K HA 0.535 4.735 4.320 -0.200 0.000 0.270 108 K C 0.181 176.922 176.600 0.235 0.000 1.015 108 K CA -0.835 55.581 56.287 0.215 0.000 0.949 108 K CB 0.292 32.879 32.500 0.144 0.000 0.976 108 K HN 0.033 nan 8.250 nan 0.000 0.472 109 I N 4.778 125.543 120.570 0.324 0.000 2.294 109 I HA 0.021 4.071 4.170 -0.200 0.000 0.295 109 I C -0.446 175.940 176.117 0.449 0.000 1.098 109 I CA -0.090 61.465 61.300 0.425 0.000 1.277 109 I CB 0.179 38.443 38.000 0.440 0.000 1.434 109 I HN 0.586 nan 8.210 nan 0.000 0.498 110 Y N 6.692 127.136 120.300 0.241 0.000 2.740 110 Y HA 0.328 4.757 4.550 -0.202 0.000 0.356 110 Y C 0.517 176.532 175.900 0.191 0.000 1.101 110 Y CA -0.512 57.697 58.100 0.181 0.000 1.477 110 Y CB -0.421 38.113 38.460 0.124 0.000 1.296 110 Y HN 0.374 nan 8.280 nan 0.000 0.507 111 L N 2.342 123.722 121.223 0.262 0.000 2.483 111 L HA 0.037 4.257 4.340 -0.200 0.000 0.276 111 L C -0.878 176.058 176.870 0.110 0.000 1.213 111 L CA -1.110 53.810 54.840 0.133 0.000 0.843 111 L CB 0.684 42.761 42.059 0.031 0.000 1.107 111 L HN 0.099 nan 8.230 nan 0.000 0.487 112 P HA -0.163 nan 4.420 nan 0.000 0.225 112 P C 1.039 178.466 177.300 0.211 0.000 1.156 112 P CA 0.946 64.108 63.100 0.104 0.000 0.787 112 P CB 0.086 31.828 31.700 0.070 0.000 0.802 113 Y N 0.508 120.832 120.300 0.040 0.000 2.457 113 Y HA 0.027 4.467 4.550 -0.183 0.000 0.292 113 Y C 2.145 178.113 175.900 0.114 0.000 1.125 113 Y CA 0.261 58.390 58.100 0.048 0.000 1.254 113 Y CB -0.776 37.670 38.460 -0.023 0.000 1.012 113 Y HN -0.204 nan 8.280 nan 0.000 0.555 114 L N -0.764 120.568 121.223 0.183 0.000 2.034 114 L HA -0.079 4.141 4.340 -0.200 0.000 0.203 114 L C 2.447 179.482 176.870 0.276 0.000 1.074 114 L CA 2.238 57.211 54.840 0.221 0.000 0.748 114 L CB -1.134 41.058 42.059 0.222 0.000 0.905 114 L HN 0.238 nan 8.230 nan 0.000 0.439 115 H N -0.297 118.845 119.070 0.120 0.000 2.353 115 H HA -0.128 4.309 4.556 -0.199 0.000 0.298 115 H C 1.082 176.468 175.328 0.096 0.000 1.103 115 H CA 2.087 58.186 56.048 0.084 0.000 1.293 115 H CB 0.162 29.912 29.762 -0.020 0.000 1.372 115 H HN 0.455 nan 8.280 nan 0.000 0.501 116 E N -0.164 120.161 120.200 0.209 0.000 2.405 116 E HA -0.029 4.201 4.350 -0.200 0.000 0.214 116 E C -0.829 175.830 176.600 0.098 0.000 1.101 116 E CA -0.445 56.035 56.400 0.134 0.000 1.254 116 E CB -0.211 29.590 29.700 0.170 0.000 1.240 116 E HN 0.433 nan 8.360 nan 0.000 0.439 117 W N 2.060 123.282 121.300 -0.129 0.000 2.437 117 W HA 0.167 4.846 4.660 0.032 0.000 0.312 117 W C -0.377 176.069 176.519 -0.121 0.000 1.242 117 W CA -0.957 56.265 57.345 -0.205 0.000 1.340 117 W CB 0.150 29.517 29.460 -0.156 0.000 1.327 117 W HN -0.215 nan 8.180 nan 0.000 0.476 118 K N 7.337 127.888 120.400 0.253 0.000 2.606 118 K HA 0.023 4.223 4.320 -0.200 0.000 0.196 118 K C 0.691 177.376 176.600 0.141 0.000 1.048 118 K CA -0.506 55.823 56.287 0.070 0.000 1.017 118 K CB -0.170 32.334 32.500 0.006 0.000 1.413 118 K HN 0.655 nan 8.250 nan 0.000 0.568 119 H N 2.340 121.512 119.070 0.171 0.000 3.077 119 H HA -0.023 4.417 4.556 -0.194 0.000 0.361 119 H C -1.874 173.512 175.328 0.096 0.000 1.195 119 H CA -0.238 55.966 56.048 0.259 0.000 1.389 119 H CB 0.601 30.520 29.762 0.260 0.000 1.323 119 H HN 0.292 nan 8.280 nan 0.000 0.606 120 P HA -0.063 nan 4.420 nan 0.000 0.245 120 P C 1.291 178.713 177.300 0.204 0.000 1.212 120 P CA 0.228 63.471 63.100 0.238 0.000 0.774 120 P CB 0.194 32.010 31.700 0.193 0.000 0.999 121 Q N 0.243 120.121 119.800 0.129 0.000 2.045 121 Q HA -0.157 4.063 4.340 -0.200 0.000 0.215 121 Q C 1.176 177.209 176.000 0.055 0.000 1.026 121 Q CA 1.409 57.272 55.803 0.099 0.000 0.885 121 Q CB -1.351 27.434 28.738 0.078 0.000 0.984 121 Q HN 0.253 nan 8.270 nan 0.000 0.414 122 S N 0.218 115.894 115.700 -0.039 0.000 2.707 122 S HA 0.314 4.664 4.470 -0.200 0.000 0.276 122 S C -0.655 173.743 174.600 -0.337 0.000 1.179 122 S CA -0.424 57.479 58.200 -0.494 0.000 0.992 122 S CB 0.752 63.084 63.200 -1.445 0.000 1.030 122 S HN 0.370 nan 8.310 nan 0.000 0.554 123 D N -0.611 119.453 120.400 -0.560 0.000 2.725 123 D HA 0.236 4.757 4.640 -0.200 0.000 0.292 123 D C 0.150 176.235 176.300 -0.358 0.000 1.288 123 D CA -0.772 53.062 54.000 -0.277 0.000 0.784 123 D CB 0.028 40.803 40.800 -0.041 0.000 1.308 123 D HN 0.256 nan 8.370 nan 0.000 0.429 124 L N -0.210 120.933 121.223 -0.133 0.000 2.072 124 L HA 0.031 4.251 4.340 -0.200 0.000 0.205 124 L C 1.928 178.761 176.870 -0.063 0.000 1.079 124 L CA 1.145 55.935 54.840 -0.084 0.000 0.752 124 L CB -0.571 41.503 42.059 0.026 0.000 0.906 124 L HN 0.495 nan 8.230 nan 0.000 0.436 125 L N -0.539 120.674 121.223 -0.018 0.000 1.997 125 L HA -0.224 3.997 4.340 -0.200 0.000 0.216 125 L C 2.516 179.387 176.870 0.001 0.000 1.074 125 L CA 2.275 57.131 54.840 0.026 0.000 0.763 125 L CB -1.699 40.383 42.059 0.037 0.000 0.890 125 L HN 0.328 nan 8.230 nan 0.000 0.434 126 G N -1.137 107.640 108.800 -0.039 0.000 2.404 126 G HA2 -0.193 3.647 3.960 -0.200 0.000 0.215 126 G HA3 -0.193 3.647 3.960 -0.200 0.000 0.215 126 G C 1.570 176.429 174.900 -0.069 0.000 1.174 126 G CA 0.286 45.364 45.100 -0.036 0.000 0.780 126 G HN 0.201 nan 8.290 nan 0.000 0.537 127 L N 0.164 121.303 121.223 -0.141 0.000 2.137 127 L HA -0.075 4.145 4.340 -0.200 0.000 0.213 127 L C 2.766 179.570 176.870 -0.111 0.000 1.085 127 L CA 1.521 56.275 54.840 -0.143 0.000 0.760 127 L CB -0.643 41.288 42.059 -0.212 0.000 0.893 127 L HN 0.204 nan 8.230 nan 0.000 0.434 128 I N -1.444 119.059 120.570 -0.112 0.000 2.584 128 I HA -0.190 3.860 4.170 -0.200 0.000 0.255 128 I C 2.565 178.591 176.117 -0.152 0.000 1.145 128 I CA 0.547 61.746 61.300 -0.167 0.000 1.462 128 I CB -0.145 37.744 38.000 -0.186 0.000 1.102 128 I HN 0.263 nan 8.210 nan 0.000 0.433 129 Q N 0.184 119.946 119.800 -0.063 0.000 1.993 129 Q HA -0.233 3.987 4.340 -0.200 0.000 0.202 129 Q C 2.482 178.456 176.000 -0.043 0.000 0.984 129 Q CA 2.242 58.033 55.803 -0.020 0.000 0.837 129 Q CB -0.313 28.434 28.738 0.015 0.000 0.902 129 Q HN 0.355 nan 8.270 nan 0.000 0.423 130 V N 0.880 120.762 119.914 -0.053 0.000 2.250 130 V HA -0.388 3.612 4.120 -0.200 0.000 0.253 130 V C 2.220 178.299 176.094 -0.025 0.000 1.065 130 V CA 2.347 64.614 62.300 -0.056 0.000 1.039 130 V CB -0.340 31.432 31.823 -0.086 0.000 0.647 130 V HN 0.472 nan 8.190 nan 0.000 0.446 131 M N -1.045 118.511 119.600 -0.073 0.000 2.073 131 M HA -0.225 4.135 4.480 -0.200 0.000 0.258 131 M C 2.129 178.384 176.300 -0.074 0.000 1.070 131 M CA 2.521 57.749 55.300 -0.120 0.000 1.103 131 M CB -0.604 31.686 32.600 -0.518 0.000 1.321 131 M HN 0.327 nan 8.290 nan 0.000 0.405 132 I N 0.089 120.578 120.570 -0.135 0.000 2.381 132 I HA -0.332 3.718 4.170 -0.200 0.000 0.255 132 I C 1.849 178.003 176.117 0.062 0.000 1.140 132 I CA 1.239 62.509 61.300 -0.049 0.000 1.404 132 I CB 0.088 38.059 38.000 -0.047 0.000 1.075 132 I HN 0.123 nan 8.210 nan 0.000 0.433 133 V N -0.687 119.269 119.914 0.069 0.000 2.326 133 V HA -0.161 3.839 4.120 -0.200 0.000 0.238 133 V C 2.240 178.423 176.094 0.149 0.000 1.038 133 V CA 1.120 63.473 62.300 0.088 0.000 1.032 133 V CB -0.377 31.474 31.823 0.045 0.000 0.675 133 V HN 0.150 nan 8.190 nan 0.000 0.467 134 V N -0.088 119.945 119.914 0.199 0.000 2.278 134 V HA -0.306 3.694 4.120 -0.200 0.000 0.251 134 V C 2.315 178.583 176.094 0.290 0.000 1.062 134 V CA 2.479 64.944 62.300 0.276 0.000 1.038 134 V CB -0.777 31.313 31.823 0.445 0.000 0.646 134 V HN 0.446 nan 8.190 nan 0.000 0.447 135 F N 1.042 121.020 119.950 0.046 0.000 2.259 135 F HA 0.076 4.490 4.527 -0.189 0.000 0.298 135 F C 2.353 178.146 175.800 -0.013 0.000 1.088 135 F CA 1.091 59.083 58.000 -0.014 0.000 1.358 135 F CB -1.282 37.700 39.000 -0.028 0.000 1.040 135 F HN 0.205 nan 8.300 nan 0.000 0.505 136 G N -1.326 107.606 108.800 0.221 0.000 2.625 136 G HA2 -0.150 3.690 3.960 -0.200 0.000 0.214 136 G HA3 -0.150 3.690 3.960 -0.200 0.000 0.214 136 G C 1.136 176.129 174.900 0.155 0.000 1.132 136 G CA 0.828 46.024 45.100 0.161 0.000 0.782 136 G HN 0.224 nan 8.290 nan 0.000 0.538 137 D N -0.915 119.563 120.400 0.130 0.000 2.597 137 D HA 0.137 4.657 4.640 -0.200 0.000 0.261 137 D C 0.298 176.650 176.300 0.087 0.000 1.023 137 D CA 0.432 54.506 54.000 0.122 0.000 0.927 137 D CB 0.683 41.536 40.800 0.089 0.000 1.168 137 D HN 0.069 nan 8.370 nan 0.000 0.491 138 E N 0.895 121.089 120.200 -0.008 0.000 2.294 138 E HA 0.270 4.500 4.350 -0.200 0.000 0.272 138 E C -2.662 173.764 176.600 -0.288 0.000 0.896 138 E CA -1.795 54.529 56.400 -0.128 0.000 0.802 138 E CB 2.791 32.436 29.700 -0.092 0.000 1.267 138 E HN -0.020 nan 8.360 nan 0.000 0.406 139 P HA 0.192 nan 4.420 nan 0.000 0.280 139 P C -2.070 174.948 177.300 -0.471 0.000 1.300 139 P CA -1.324 61.466 63.100 -0.518 0.000 0.785 139 P CB 0.590 31.899 31.700 -0.651 0.000 0.874 140 P HA -0.042 nan 4.420 nan 0.000 0.241 140 P C 1.243 178.359 177.300 -0.307 0.000 1.191 140 P CA 0.389 63.172 63.100 -0.527 0.000 0.771 140 P CB 0.244 31.478 31.700 -0.776 0.000 0.929 141 V N -0.182 119.571 119.914 -0.270 0.000 2.249 141 V HA -0.016 3.984 4.120 -0.200 0.000 0.239 141 V C 1.306 177.453 176.094 0.088 0.000 1.038 141 V CA 1.141 63.389 62.300 -0.088 0.000 1.005 141 V CB -1.108 30.670 31.823 -0.075 0.000 0.646 141 V HN 0.175 nan 8.190 nan 0.000 0.455 142 F N 0.622 120.446 119.950 -0.210 0.000 2.071 142 F HA -0.274 4.133 4.527 -0.201 0.000 0.295 142 F C 0.131 175.905 175.800 -0.044 0.000 0.388 142 F CA 0.335 58.253 58.000 -0.137 0.000 0.855 142 F CB -0.565 38.346 39.000 -0.148 0.000 3.770 142 F HN 0.387 nan 8.300 nan 0.000 0.309 143 S N 0.823 115.816 115.700 -1.178 0.000 2.703 143 S HA 0.354 4.704 4.470 -0.200 0.000 0.188 143 S C -0.738 173.343 174.600 -0.866 0.000 0.797 143 S CA -0.570 57.195 58.200 -0.725 0.000 0.888 143 S CB -0.087 62.987 63.200 -0.210 0.000 1.605 143 S HN 0.836 nan 8.310 nan 0.000 0.553 144 R N 3.034 122.536 120.500 -1.664 0.000 2.396 144 R HA 0.565 4.785 4.340 -0.200 0.000 0.292 144 R C -2.493 173.716 176.300 -0.151 0.000 1.240 144 R CA -1.277 54.425 56.100 -0.664 0.000 1.270 144 R CB 0.522 30.548 30.300 -0.457 0.000 1.108 144 R HN 0.350 nan 8.270 nan 0.000 0.573 145 P HA 0.000 nan 4.420 nan 0.000 0.216 145 P CA 0.000 63.171 63.100 0.118 0.000 0.800 145 P CB 0.000 31.745 31.700 0.075 0.000 0.726