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 3pcl_1_E DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 0.000 177.301 177.300 0.001 0.000 1.155 1 P CA 0.000 63.101 63.100 0.001 0.000 0.800 1 P CB 0.000 31.701 31.700 0.001 0.000 0.726 2 I N 1.124 121.695 120.570 0.001 0.000 2.474 2 I HA 0.241 4.410 4.170 -0.001 0.000 0.287 2 I C 0.664 176.782 176.117 0.001 0.000 1.048 2 I CA 0.100 61.401 61.300 0.001 0.000 1.383 2 I CB 0.466 38.467 38.000 0.002 0.000 1.412 2 I HN 0.260 nan 8.210 nan 0.000 0.531 3 E N 5.603 125.804 120.200 0.001 0.000 2.222 3 E HA 0.496 4.845 4.350 -0.001 0.000 0.267 3 E C -0.765 175.836 176.600 0.001 0.000 0.884 3 E CA -0.882 55.518 56.400 0.001 0.000 0.764 3 E CB 2.747 32.447 29.700 0.000 0.000 1.169 3 E HN 0.189 nan 8.360 nan 0.000 0.413 4 L N 1.072 122.296 121.223 0.001 0.000 2.635 4 L HA 0.409 4.749 4.340 -0.001 0.000 0.250 4 L C 0.345 177.215 176.870 0.001 0.000 1.117 4 L CA -0.752 54.089 54.840 0.001 0.000 0.834 4 L CB 0.184 42.244 42.059 0.002 0.000 1.544 4 L HN 0.433 nan 8.230 nan 0.000 0.511 5 L N 2.254 123.478 121.223 0.001 0.000 2.439 5 L HA 0.259 4.599 4.340 -0.001 0.000 0.269 5 L C -1.843 175.028 176.870 0.001 0.000 1.179 5 L CA -1.544 53.296 54.840 0.001 0.000 0.828 5 L CB 0.131 42.190 42.059 0.000 0.000 1.106 5 L HN 0.476 nan 8.230 nan 0.000 0.467 6 P HA 0.104 nan 4.420 nan 0.000 0.280 6 P C -0.645 176.657 177.300 0.003 0.000 1.244 6 P CA -0.524 62.577 63.100 0.001 0.000 0.784 6 P CB 1.040 32.740 31.700 0.000 0.000 0.913 7 E N 1.890 122.093 120.200 0.005 0.000 2.442 7 E HA 0.027 4.377 4.350 -0.001 0.000 0.262 7 E C -0.395 176.211 176.600 0.009 0.000 1.004 7 E CA 0.012 56.417 56.400 0.009 0.000 0.928 7 E CB 0.395 30.103 29.700 0.013 0.000 0.937 7 E HN 0.369 nan 8.360 nan 0.000 0.446 8 T N 6.320 120.881 114.554 0.012 0.000 2.902 8 T HA 0.130 4.480 4.350 -0.001 0.000 0.301 8 T C -2.180 172.530 174.700 0.017 0.000 1.012 8 T CA -0.972 61.135 62.100 0.012 0.000 1.151 8 T CB 0.489 69.364 68.868 0.011 0.000 0.946 8 T HN 0.407 nan 8.240 nan 0.000 0.542 9 P HA 0.259 nan 4.420 nan 0.000 0.275 9 P C -0.141 177.174 177.300 0.025 0.000 1.227 9 P CA -0.500 62.608 63.100 0.013 0.000 0.781 9 P CB 0.608 32.311 31.700 0.005 0.000 0.906 10 S N 2.025 117.744 115.700 0.032 0.000 2.600 10 S HA 0.228 4.697 4.470 -0.001 0.000 0.265 10 S C -0.524 174.101 174.600 0.041 0.000 1.325 10 S CA -0.269 57.967 58.200 0.060 0.000 1.002 10 S CB -0.095 63.145 63.200 0.066 0.000 0.921 10 S HN 0.363 nan 8.310 nan 0.000 0.554 11 Q N 1.207 121.043 119.800 0.059 0.000 2.377 11 Q HA 0.219 4.558 4.340 -0.001 0.000 0.279 11 Q C -0.647 175.388 176.000 0.059 0.000 1.049 11 Q CA -0.620 55.205 55.803 0.037 0.000 0.825 11 Q CB 1.546 30.296 28.738 0.019 0.000 1.401 11 Q HN 0.797 nan 8.270 nan 0.000 0.404 12 T N 0.108 114.685 114.554 0.038 0.000 2.939 12 T HA 0.111 4.461 4.350 -0.001 0.000 0.319 12 T C 1.182 175.906 174.700 0.041 0.000 1.082 12 T CA 0.874 63.001 62.100 0.046 0.000 1.133 12 T CB 0.486 69.359 68.868 0.008 0.000 1.019 12 T HN 0.651 nan 8.240 nan 0.000 0.548 13 A N 3.650 126.510 122.820 0.067 0.000 2.119 13 A HA 0.476 4.796 4.320 -0.001 0.000 0.217 13 A C 1.481 179.028 177.584 -0.061 0.000 1.153 13 A CA 0.984 53.018 52.037 -0.005 0.000 0.692 13 A CB -1.368 17.629 19.000 -0.006 0.000 0.799 13 A HN 2.014 nan 8.150 nan 0.000 0.458 14 G N -1.220 107.545 108.800 -0.058 0.000 2.829 14 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.628 14 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.628 14 G C -1.233 173.556 174.900 -0.184 0.000 1.412 14 G CA -0.162 44.864 45.100 -0.123 0.000 0.864 14 G HN 0.190 nan 8.290 nan 0.000 0.544 15 P HA -0.009 nan 4.420 nan 0.000 0.222 15 P C 0.708 177.831 177.300 -0.295 0.000 1.153 15 P CA 1.503 64.350 63.100 -0.421 0.000 0.798 15 P CB 0.013 31.253 31.700 -0.767 0.000 0.796 16 Y N -0.765 119.543 120.300 0.013 0.000 2.645 16 Y HA 0.165 4.715 4.550 -0.001 0.000 0.307 16 Y C 2.149 178.016 175.900 -0.056 0.000 1.151 16 Y CA -1.113 57.014 58.100 0.045 0.000 1.291 16 Y CB -1.301 37.169 38.460 0.017 0.000 1.135 16 Y HN -0.217 nan 8.280 nan 0.000 0.523 17 V N 0.080 119.906 119.914 -0.146 0.000 2.660 17 V HA -0.348 3.772 4.120 -0.001 0.000 0.257 17 V C 1.770 177.645 176.094 -0.365 0.000 1.088 17 V CA 2.263 64.366 62.300 -0.327 0.000 1.106 17 V CB -0.241 31.297 31.823 -0.474 0.000 0.686 17 V HN 0.553 nan 8.190 nan 0.000 0.481 18 H N 0.650 119.734 119.070 0.024 0.000 2.353 18 H HA -0.125 4.430 4.556 -0.000 0.000 0.300 18 H C 2.286 177.609 175.328 -0.009 0.000 1.090 18 H CA 2.218 58.291 56.048 0.042 0.000 1.327 18 H CB -0.551 29.336 29.762 0.208 0.000 1.383 18 H HN 0.618 nan 8.280 nan 0.000 0.508 19 I N -0.531 120.118 120.570 0.133 0.000 2.300 19 I HA -0.184 3.985 4.170 -0.001 0.000 0.252 19 I C 2.164 178.270 176.117 -0.018 0.000 1.119 19 I CA 2.161 63.491 61.300 0.050 0.000 1.384 19 I CB -0.391 37.633 38.000 0.040 0.000 1.062 19 I HN 0.279 nan 8.210 nan 0.000 0.426 20 G N 0.918 109.676 108.800 -0.071 0.000 2.673 20 G HA2 0.243 4.203 3.960 -0.001 0.000 0.208 20 G HA3 0.243 4.203 3.960 -0.001 0.000 0.208 20 G C 1.438 176.250 174.900 -0.145 0.000 1.128 20 G CA 0.113 45.147 45.100 -0.110 0.000 0.805 20 G HN 0.423 nan 8.290 nan 0.000 0.526 21 L N -0.320 120.765 121.223 -0.230 0.000 2.858 21 L HA 0.516 4.855 4.340 -0.001 0.000 0.251 21 L C 0.845 177.716 176.870 0.002 0.000 1.149 21 L CA 0.190 54.893 54.840 -0.228 0.000 0.955 21 L CB 0.968 42.571 42.059 -0.760 0.000 1.289 21 L HN 0.181 nan 8.230 nan 0.000 0.542 22 A N -0.140 122.672 122.820 -0.014 0.000 3.474 22 A HA 0.395 4.714 4.320 -0.001 0.000 0.251 22 A C 0.528 178.052 177.584 -0.099 0.000 1.062 22 A CA -0.346 51.676 52.037 -0.025 0.000 0.945 22 A CB 0.044 19.242 19.000 0.330 0.000 1.296 22 A HN 0.061 nan 8.150 nan 0.000 0.592 23 L N 0.352 121.493 121.223 -0.138 0.000 2.010 23 L HA -0.263 4.077 4.340 -0.001 0.000 0.219 23 L C 2.371 179.170 176.870 -0.119 0.000 1.077 23 L CA 2.656 57.435 54.840 -0.102 0.000 0.773 23 L CB -0.674 41.330 42.059 -0.092 0.000 0.892 23 L HN 0.790 nan 8.230 nan 0.000 0.436 24 E N -0.813 119.248 120.200 -0.232 0.000 2.035 24 E HA -0.314 4.035 4.350 -0.001 0.000 0.204 24 E C 2.256 178.774 176.600 -0.137 0.000 1.025 24 E CA 1.629 57.905 56.400 -0.205 0.000 0.835 24 E CB -0.300 29.201 29.700 -0.333 0.000 0.764 24 E HN 0.468 nan 8.360 nan 0.000 0.457 25 A N 0.794 123.512 122.820 -0.172 0.000 1.927 25 A HA -0.257 4.062 4.320 -0.001 0.000 0.220 25 A C 2.361 179.919 177.584 -0.043 0.000 1.185 25 A CA 2.287 54.217 52.037 -0.179 0.000 0.639 25 A CB -1.019 17.844 19.000 -0.229 0.000 0.820 25 A HN 0.422 nan 8.150 nan 0.000 0.451 26 A N -1.889 120.967 122.820 0.060 0.000 2.070 26 A HA 0.317 4.637 4.320 -0.001 0.000 0.220 26 A C 2.000 179.638 177.584 0.088 0.000 1.159 26 A CA 1.571 53.700 52.037 0.153 0.000 0.656 26 A CB -1.082 18.008 19.000 0.150 0.000 0.800 26 A HN 2.142 nan 8.150 nan 0.000 0.453 27 G N -1.112 107.707 108.800 0.031 0.000 2.171 27 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.238 27 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.238 27 G C -0.420 174.478 174.900 -0.003 0.000 1.039 27 G CA 0.183 45.292 45.100 0.014 0.000 0.759 27 G HN 0.541 nan 8.290 nan 0.000 0.501 28 N N 0.171 118.861 118.700 -0.015 0.000 2.402 28 N HA 0.693 5.433 4.740 -0.001 0.000 0.294 28 N C -2.665 172.824 175.510 -0.036 0.000 1.203 28 N CA -1.844 51.193 53.050 -0.022 0.000 0.838 28 N CB 1.487 39.963 38.487 -0.018 0.000 1.306 28 N HN 0.015 nan 8.380 nan 0.000 0.510 29 P HA 0.074 nan 4.420 nan 0.000 0.267 29 P C 0.098 177.374 177.300 -0.039 0.000 1.205 29 P CA -0.113 62.968 63.100 -0.032 0.000 0.765 29 P CB -0.020 31.666 31.700 -0.022 0.000 0.828 30 T N 1.597 116.123 114.554 -0.047 0.000 2.771 30 T HA 0.465 4.815 4.350 -0.001 0.000 0.290 30 T C 0.430 175.114 174.700 -0.027 0.000 1.005 30 T CA -0.617 61.452 62.100 -0.051 0.000 0.944 30 T CB 0.870 69.694 68.868 -0.073 0.000 1.147 30 T HN 0.269 nan 8.240 nan 0.000 0.534 31 R N -0.371 120.119 120.500 -0.017 0.000 2.856 31 R HA 0.369 4.708 4.340 -0.001 0.000 0.258 31 R C 1.124 177.430 176.300 0.011 0.000 1.066 31 R CA -0.873 55.226 56.100 -0.002 0.000 1.045 31 R CB 0.714 31.015 30.300 0.002 0.000 1.178 31 R HN 0.673 nan 8.270 nan 0.000 0.499 32 D N 1.217 121.627 120.400 0.017 0.000 2.127 32 D HA -0.195 4.444 4.640 -0.001 0.000 0.190 32 D C -0.121 176.204 176.300 0.042 0.000 1.000 32 D CA 1.810 55.825 54.000 0.026 0.000 0.839 32 D CB 0.285 41.101 40.800 0.026 0.000 0.955 32 D HN 0.394 nan 8.370 nan 0.000 0.446 33 Q N 0.555 120.387 119.800 0.053 0.000 2.331 33 Q HA 0.374 4.714 4.340 -0.001 0.000 0.267 33 Q C -0.571 175.487 176.000 0.097 0.000 1.006 33 Q CA -0.521 55.335 55.803 0.087 0.000 0.818 33 Q CB 2.371 31.171 28.738 0.102 0.000 1.276 33 Q HN -0.001 nan 8.270 nan 0.000 0.450 34 E N 2.086 122.364 120.200 0.131 0.000 2.312 34 E HA 0.483 4.832 4.350 -0.001 0.000 0.267 34 E C -0.748 176.011 176.600 0.264 0.000 0.894 34 E CA -0.831 55.656 56.400 0.146 0.000 0.773 34 E CB 2.367 32.118 29.700 0.085 0.000 1.241 34 E HN 0.521 nan 8.360 nan 0.000 0.432 35 I N 1.885 122.619 120.570 0.274 0.000 2.297 35 I HA 0.332 4.502 4.170 -0.001 0.000 0.291 35 I C 0.085 176.507 176.117 0.508 0.000 1.033 35 I CA -0.361 61.145 61.300 0.343 0.000 1.253 35 I CB 0.841 38.942 38.000 0.169 0.000 1.396 35 I HN 0.260 nan 8.210 nan 0.000 0.476 36 W N 5.903 127.312 121.300 0.181 0.000 3.624 36 W HA 0.172 4.832 4.660 -0.001 0.000 0.359 36 W C 0.154 176.732 176.519 0.099 0.000 1.122 36 W CA -0.541 56.881 57.345 0.130 0.000 1.009 36 W CB 1.300 30.840 29.460 0.133 0.000 1.586 36 W HN 0.526 nan 8.180 nan 0.000 0.610 37 N N 1.939 120.256 118.700 -0.638 0.000 2.421 37 N HA -0.013 4.727 4.740 -0.001 0.000 0.201 37 N C -0.312 175.169 175.510 -0.048 0.000 1.198 37 N CA 0.278 53.044 53.050 -0.473 0.000 0.838 37 N CB -0.218 37.825 38.487 -0.740 0.000 1.011 37 N HN 0.236 nan 8.380 nan 0.000 0.463 38 R N 0.362 120.915 120.500 0.089 0.000 2.363 38 R HA 0.289 4.629 4.340 -0.001 0.000 0.297 38 R C 0.129 176.479 176.300 0.084 0.000 1.208 38 R CA -0.473 55.724 56.100 0.161 0.000 1.121 38 R CB 0.338 30.744 30.300 0.177 0.000 1.124 38 R HN -0.000 nan 8.270 nan 0.000 0.561 39 L N 1.895 123.137 121.223 0.032 0.000 2.156 39 L HA 0.190 4.530 4.340 -0.001 0.000 0.208 39 L C 0.766 177.578 176.870 -0.098 0.000 1.095 39 L CA 1.211 55.972 54.840 -0.131 0.000 0.770 39 L CB -0.023 41.896 42.059 -0.232 0.000 0.914 39 L HN 0.518 nan 8.230 nan 0.000 0.439 40 A N -0.835 122.073 122.820 0.147 0.000 2.355 40 A HA 0.570 4.890 4.320 -0.001 0.000 0.317 40 A C -0.274 177.425 177.584 0.192 0.000 1.094 40 A CA -0.659 51.529 52.037 0.251 0.000 0.764 40 A CB 0.764 19.873 19.000 0.182 0.000 1.230 40 A HN 0.024 nan 8.150 nan 0.000 0.448 41 K N 2.582 123.093 120.400 0.186 0.000 2.144 41 K HA 0.338 4.658 4.320 -0.001 0.000 0.270 41 K C -1.796 174.949 176.600 0.241 0.000 1.005 41 K CA -1.840 54.540 56.287 0.156 0.000 0.932 41 K CB 1.022 33.582 32.500 0.101 0.000 1.021 41 K HN 0.305 nan 8.250 nan 0.000 0.462 42 P HA -0.262 nan 4.420 nan 0.000 0.220 42 P C 0.257 177.558 177.300 0.002 0.000 1.155 42 P CA 1.562 64.687 63.100 0.041 0.000 0.880 42 P CB 0.069 31.762 31.700 -0.011 0.000 0.790 43 D N -1.574 118.863 120.400 0.061 0.000 2.434 43 D HA 0.136 4.776 4.640 -0.001 0.000 0.232 43 D C 0.037 176.400 176.300 0.105 0.000 1.166 43 D CA -0.281 53.746 54.000 0.046 0.000 0.830 43 D CB -0.421 40.391 40.800 0.021 0.000 0.960 43 D HN 0.019 nan 8.370 nan 0.000 0.497 44 A N 1.971 124.927 122.820 0.227 0.000 2.328 44 A HA 0.493 4.813 4.320 -0.001 0.000 0.284 44 A C -2.276 175.427 177.584 0.199 0.000 1.160 44 A CA -1.315 50.828 52.037 0.177 0.000 0.818 44 A CB 0.512 19.603 19.000 0.151 0.000 1.087 44 A HN 0.102 nan 8.150 nan 0.000 0.504 45 P HA 0.440 nan 4.420 nan 0.000 0.271 45 P C 0.439 177.684 177.300 -0.091 0.000 1.218 45 P CA 1.089 64.184 63.100 -0.010 0.000 0.780 45 P CB 0.903 32.570 31.700 -0.056 0.000 0.901 46 G N 1.007 109.774 108.800 -0.055 0.000 2.479 46 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.686 46 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.686 46 G C -1.156 173.746 174.900 0.004 0.000 1.295 46 G CA -0.783 44.249 45.100 -0.113 0.000 0.922 46 G HN 0.690 nan 8.290 nan 0.000 0.582 47 E N 0.431 120.598 120.200 -0.054 0.000 2.166 47 E HA 0.248 4.597 4.350 -0.001 0.000 0.279 47 E C 0.233 176.854 176.600 0.035 0.000 1.095 47 E CA -0.434 55.976 56.400 0.016 0.000 0.888 47 E CB 0.035 29.712 29.700 -0.039 0.000 1.041 47 E HN 0.482 nan 8.360 nan 0.000 0.414 48 H N 5.337 124.389 119.070 -0.031 0.000 2.722 48 H HA 0.255 4.811 4.556 -0.001 0.000 0.328 48 H C 0.387 175.739 175.328 0.041 0.000 1.067 48 H CA -0.057 55.998 56.048 0.012 0.000 1.447 48 H CB 0.708 30.487 29.762 0.028 0.000 1.469 48 H HN 0.501 nan 8.280 nan 0.000 0.544 49 I N 0.749 121.407 120.570 0.147 0.000 2.994 49 I HA 0.409 4.579 4.170 -0.001 0.000 0.306 49 I C -1.620 174.603 176.117 0.178 0.000 1.195 49 I CA -1.364 60.035 61.300 0.165 0.000 1.001 49 I CB 2.461 40.596 38.000 0.225 0.000 1.244 49 I HN 0.286 nan 8.210 nan 0.000 0.437 50 L N 4.567 125.885 121.223 0.158 0.000 2.329 50 L HA 0.694 5.034 4.340 -0.001 0.000 0.279 50 L C -1.615 175.323 176.870 0.114 0.000 1.014 50 L CA -0.318 54.582 54.840 0.100 0.000 0.814 50 L CB 1.654 43.764 42.059 0.085 0.000 1.257 50 L HN 0.647 nan 8.230 nan 0.000 0.424 51 L N 6.260 127.521 121.223 0.064 0.000 2.346 51 L HA 0.659 4.999 4.340 -0.001 0.000 0.276 51 L C -0.899 175.908 176.870 -0.105 0.000 1.006 51 L CA -0.900 54.015 54.840 0.125 0.000 0.817 51 L CB 1.857 44.089 42.059 0.288 0.000 1.272 51 L HN 0.615 nan 8.230 nan 0.000 0.421 52 L N 0.623 121.649 121.223 -0.328 0.000 2.479 52 L HA 1.072 5.412 4.340 -0.001 0.000 0.255 52 L C -0.596 175.644 176.870 -1.050 0.000 1.026 52 L CA -0.435 53.946 54.840 -0.765 0.000 0.842 52 L CB 1.285 43.110 42.059 -0.389 0.000 1.444 52 L HN 0.665 nan 8.230 nan 0.000 0.409 53 G N 0.372 108.357 108.800 -1.357 0.000 2.328 53 G HA2 0.450 4.410 3.960 -0.001 0.000 0.295 53 G HA3 0.450 4.410 3.960 -0.001 0.000 0.295 53 G C -2.131 172.339 174.900 -0.717 0.000 1.413 53 G CA -0.635 43.963 45.100 -0.837 0.000 0.817 53 G HN 0.790 nan 8.290 nan 0.000 0.546 54 Q N -1.299 118.361 119.800 -0.234 0.000 2.416 54 Q HA 0.732 5.071 4.340 -0.001 0.000 0.279 54 Q C -0.966 174.990 176.000 -0.073 0.000 1.101 54 Q CA -1.042 54.654 55.803 -0.179 0.000 0.830 54 Q CB 3.189 31.738 28.738 -0.313 0.000 1.402 54 Q HN 0.423 nan 8.270 nan 0.000 0.445 55 V N 1.581 121.391 119.914 -0.174 0.000 2.495 55 V HA 0.484 4.603 4.120 -0.001 0.000 0.298 55 V C -1.410 174.512 176.094 -0.288 0.000 1.031 55 V CA -0.737 61.529 62.300 -0.057 0.000 0.871 55 V CB 0.885 32.769 31.823 0.103 0.000 0.988 55 V HN 0.607 nan 8.190 nan 0.000 0.432 56 Y N 1.924 122.275 120.300 0.085 0.000 2.462 56 Y HA 0.571 5.120 4.550 -0.001 0.000 0.346 56 Y C 0.099 176.036 175.900 0.060 0.000 0.976 56 Y CA -1.323 56.818 58.100 0.067 0.000 1.044 56 Y CB 1.551 40.031 38.460 0.032 0.000 1.230 56 Y HN 0.814 nan 8.280 nan 0.000 0.455 57 D N 0.064 120.593 120.400 0.214 0.000 2.387 57 D HA 0.215 4.855 4.640 -0.001 0.000 0.251 57 D C 1.411 177.761 176.300 0.083 0.000 1.141 57 D CA -0.424 53.652 54.000 0.127 0.000 0.987 57 D CB 0.981 41.849 40.800 0.114 0.000 1.116 57 D HN 0.683 nan 8.370 nan 0.000 0.491 58 G N -0.191 108.636 108.800 0.045 0.000 2.499 58 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.221 58 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.221 58 G C 1.030 175.903 174.900 -0.044 0.000 1.109 58 G CA 0.384 45.488 45.100 0.008 0.000 0.749 58 G HN 0.527 nan 8.290 nan 0.000 0.568 59 N N 0.299 118.946 118.700 -0.089 0.000 2.280 59 N HA 0.135 4.874 4.740 -0.001 0.000 0.192 59 N C 1.683 176.950 175.510 -0.406 0.000 1.109 59 N CA 0.814 53.716 53.050 -0.246 0.000 0.855 59 N CB 0.411 38.721 38.487 -0.294 0.000 0.974 59 N HN 0.384 nan 8.380 nan 0.000 0.482 60 G N 0.419 109.110 108.800 -0.183 0.000 2.162 60 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.260 60 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.260 60 G C -0.210 174.770 174.900 0.134 0.000 0.976 60 G CA 0.069 45.125 45.100 -0.074 0.000 0.655 60 G HN 0.559 nan 8.290 nan 0.000 0.533 61 H N -0.485 118.695 119.070 0.184 0.000 2.582 61 H HA 0.515 5.070 4.556 -0.001 0.000 0.345 61 H C 1.027 176.450 175.328 0.157 0.000 1.104 61 H CA -0.907 55.239 56.048 0.163 0.000 1.390 61 H CB 0.968 30.787 29.762 0.094 0.000 1.461 61 H HN 0.176 nan 8.280 nan 0.000 0.551 62 L N 3.102 124.454 121.223 0.216 0.000 2.456 62 L HA 0.016 4.355 4.340 -0.001 0.000 0.272 62 L C -0.244 176.648 176.870 0.036 0.000 1.189 62 L CA -0.289 54.529 54.840 -0.037 0.000 0.846 62 L CB 0.603 42.623 42.059 -0.063 0.000 1.111 62 L HN 0.408 nan 8.230 nan 0.000 0.475 63 V N 5.084 125.000 119.914 0.004 0.000 2.304 63 V HA 0.202 4.321 4.120 -0.001 0.000 0.269 63 V C 0.906 177.068 176.094 0.113 0.000 1.036 63 V CA -0.291 62.054 62.300 0.075 0.000 0.840 63 V CB 0.804 32.675 31.823 0.080 0.000 1.036 63 V HN 0.694 nan 8.190 nan 0.000 0.466 64 R N 2.027 122.617 120.500 0.150 0.000 2.320 64 R HA 0.079 4.419 4.340 -0.001 0.000 0.211 64 R C 0.327 176.868 176.300 0.402 0.000 0.931 64 R CA 0.359 56.603 56.100 0.239 0.000 1.071 64 R CB 0.146 30.585 30.300 0.231 0.000 1.025 64 R HN 0.845 nan 8.270 nan 0.000 0.495 65 D N -1.016 119.594 120.400 0.350 0.000 2.571 65 D HA -0.017 4.623 4.640 -0.001 0.000 0.239 65 D C -0.021 176.512 176.300 0.387 0.000 1.267 65 D CA -0.375 53.919 54.000 0.489 0.000 0.823 65 D CB 0.039 41.032 40.800 0.321 0.000 1.056 65 D HN -0.042 nan 8.370 nan 0.000 0.494 66 S N -0.114 115.780 115.700 0.324 0.000 2.592 66 S HA 0.539 5.008 4.470 -0.001 0.000 0.271 66 S C -0.370 174.437 174.600 0.347 0.000 1.326 66 S CA -0.789 57.570 58.200 0.266 0.000 1.024 66 S CB 0.859 64.168 63.200 0.182 0.000 0.921 66 S HN 0.233 nan 8.310 nan 0.000 0.527 67 F N 1.962 121.991 119.950 0.131 0.000 2.547 67 F HA 0.731 5.258 4.527 -0.001 0.000 0.316 67 F C -1.937 173.929 175.800 0.110 0.000 1.121 67 F CA -1.182 56.885 58.000 0.112 0.000 0.911 67 F CB 1.179 40.213 39.000 0.057 0.000 1.179 67 F HN 0.557 nan 8.300 nan 0.000 0.443 68 L N 4.519 125.317 121.223 -0.709 0.000 2.354 68 L HA 0.614 4.953 4.340 -0.001 0.000 0.264 68 L C -1.010 175.369 176.870 -0.817 0.000 1.008 68 L CA -0.684 53.786 54.840 -0.616 0.000 0.819 68 L CB 2.271 43.944 42.059 -0.643 0.000 1.339 68 L HN 0.572 nan 8.230 nan 0.000 0.420 69 E N 0.826 120.757 120.200 -0.449 0.000 2.272 69 E HA 0.705 5.054 4.350 -0.001 0.000 0.269 69 E C -1.435 175.023 176.600 -0.237 0.000 0.877 69 E CA -0.812 55.367 56.400 -0.369 0.000 0.755 69 E CB 3.071 32.740 29.700 -0.052 0.000 1.192 69 E HN 0.410 nan 8.360 nan 0.000 0.422 70 V N -0.553 119.156 119.914 -0.343 0.000 2.914 70 V HA 0.697 4.816 4.120 -0.001 0.000 0.314 70 V C -1.050 175.089 176.094 0.076 0.000 1.084 70 V CA -0.845 61.379 62.300 -0.125 0.000 0.963 70 V CB 2.281 33.990 31.823 -0.191 0.000 1.025 70 V HN 0.834 nan 8.190 nan 0.000 0.432 71 W N 4.646 125.958 121.300 0.021 0.000 3.097 71 W HA 0.716 5.376 4.660 -0.000 0.000 0.335 71 W C -1.671 174.984 176.519 0.227 0.000 1.114 71 W CA -0.524 56.936 57.345 0.191 0.000 1.231 71 W CB 2.175 31.779 29.460 0.240 0.000 1.388 71 W HN 1.039 nan 8.180 nan 0.000 0.485 72 Q N 3.453 123.159 119.800 -0.157 0.000 2.527 72 Q HA 0.661 5.001 4.340 -0.001 0.000 0.280 72 Q C -1.483 174.093 176.000 -0.706 0.000 0.977 72 Q CA -0.970 54.657 55.803 -0.293 0.000 0.837 72 Q CB 1.597 30.246 28.738 -0.147 0.000 1.454 72 Q HN 0.452 nan 8.270 nan 0.000 0.387 73 A N 1.418 123.519 122.820 -1.198 0.000 2.346 73 A HA 0.430 4.750 4.320 -0.001 0.000 0.252 73 A C -0.232 177.047 177.584 -0.508 0.000 1.089 73 A CA 0.307 51.644 52.037 -1.166 0.000 0.797 73 A CB -0.065 18.294 19.000 -1.069 0.000 1.047 73 A HN 0.847 nan 8.150 nan 0.000 0.494 74 D N -0.350 119.803 120.400 -0.411 0.000 2.433 74 D HA 0.424 5.063 4.640 -0.001 0.000 0.255 74 D C 1.110 177.095 176.300 -0.525 0.000 1.226 74 D CA 0.108 53.742 54.000 -0.609 0.000 1.015 74 D CB 0.387 40.910 40.800 -0.462 0.000 1.091 74 D HN 0.486 nan 8.370 nan 0.000 0.527 75 A N 0.223 122.704 122.820 -0.566 0.000 1.997 75 A HA -0.257 4.063 4.320 -0.001 0.000 0.221 75 A C 1.571 178.990 177.584 -0.276 0.000 1.172 75 A CA 1.415 53.223 52.037 -0.383 0.000 0.645 75 A CB -0.804 17.993 19.000 -0.339 0.000 0.813 75 A HN 0.603 nan 8.150 nan 0.000 0.454 76 N N -0.539 118.010 118.700 -0.252 0.000 2.449 76 N HA 0.130 4.870 4.740 -0.001 0.000 0.191 76 N C 0.991 176.391 175.510 -0.182 0.000 1.161 76 N CA 0.928 53.871 53.050 -0.178 0.000 0.863 76 N CB 0.084 38.491 38.487 -0.133 0.000 0.980 76 N HN 0.667 nan 8.380 nan 0.000 0.458 77 G N 1.224 109.872 108.800 -0.253 0.000 2.246 77 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.273 77 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.273 77 G C -0.364 174.379 174.900 -0.261 0.000 1.055 77 G CA 0.017 44.953 45.100 -0.275 0.000 0.851 77 G HN 0.407 nan 8.290 nan 0.000 0.500 78 E N -1.208 118.826 120.200 -0.277 0.000 2.238 78 E HA 0.556 4.906 4.350 -0.001 0.000 0.267 78 E C -0.916 175.527 176.600 -0.262 0.000 0.887 78 E CA -0.997 55.297 56.400 -0.178 0.000 0.769 78 E CB 1.332 30.990 29.700 -0.070 0.000 1.187 78 E HN 0.214 nan 8.360 nan 0.000 0.416 79 Y N 1.797 122.037 120.300 -0.100 0.000 2.383 79 Y HA 0.115 4.665 4.550 -0.000 0.000 0.344 79 Y C 0.087 175.966 175.900 -0.036 0.000 0.986 79 Y CA -0.449 57.538 58.100 -0.188 0.000 1.175 79 Y CB 1.048 39.407 38.460 -0.167 0.000 1.152 79 Y HN 0.214 nan 8.280 nan 0.000 0.511 80 Q N 3.996 123.860 119.800 0.105 0.000 2.571 80 Q HA 0.066 4.406 4.340 -0.001 0.000 0.222 80 Q C 0.396 176.560 176.000 0.273 0.000 1.167 80 Q CA -0.193 55.707 55.803 0.162 0.000 0.966 80 Q CB 0.643 29.472 28.738 0.151 0.000 1.274 80 Q HN 0.823 nan 8.270 nan 0.000 0.552 81 D N 0.294 120.907 120.400 0.355 0.000 2.234 81 D HA -0.080 4.560 4.640 -0.001 0.000 0.205 81 D C 0.335 176.806 176.300 0.285 0.000 0.962 81 D CA 0.225 54.491 54.000 0.444 0.000 0.855 81 D CB 0.198 41.234 40.800 0.394 0.000 0.951 81 D HN 0.252 nan 8.370 nan 0.000 0.500 82 A N 0.651 123.591 122.820 0.200 0.000 2.906 82 A HA 0.164 4.483 4.320 -0.001 0.000 0.289 82 A C -0.638 177.044 177.584 0.165 0.000 1.675 82 A CA -0.534 51.594 52.037 0.151 0.000 1.372 82 A CB -1.488 17.573 19.000 0.101 0.000 1.091 82 A HN 0.287 nan 8.150 nan 0.000 0.579 83 Y N 3.010 123.363 120.300 0.087 0.000 2.620 83 Y HA 0.195 4.745 4.550 -0.000 0.000 0.330 83 Y C 0.346 176.285 175.900 0.065 0.000 1.186 83 Y CA 1.102 59.256 58.100 0.089 0.000 1.467 83 Y CB 0.270 38.782 38.460 0.087 0.000 1.262 83 Y HN 0.695 nan 8.280 nan 0.000 0.550 84 N N 5.806 124.305 118.700 -0.335 0.000 2.493 84 N HA 0.094 4.834 4.740 -0.001 0.000 0.279 84 N C -0.239 175.088 175.510 -0.305 0.000 1.082 84 N CA -0.510 52.434 53.050 -0.176 0.000 0.963 84 N CB 1.123 39.572 38.487 -0.063 0.000 1.627 84 N HN 0.851 nan 8.380 nan 0.000 0.499 85 L N 2.071 123.201 121.223 -0.156 0.000 2.353 85 L HA -0.066 4.273 4.340 -0.001 0.000 0.220 85 L C 1.335 178.166 176.870 -0.065 0.000 1.133 85 L CA 1.205 55.987 54.840 -0.097 0.000 0.798 85 L CB 0.064 42.139 42.059 0.027 0.000 0.922 85 L HN 0.620 nan 8.230 nan 0.000 0.445 86 E N -0.914 119.255 120.200 -0.053 0.000 2.385 86 E HA -0.016 4.334 4.350 -0.001 0.000 0.194 86 E C 0.402 176.985 176.600 -0.028 0.000 1.013 86 E CA -0.343 56.042 56.400 -0.024 0.000 0.866 86 E CB 0.193 29.889 29.700 -0.006 0.000 0.832 86 E HN 0.385 nan 8.360 nan 0.000 0.500 87 N N 0.600 119.261 118.700 -0.064 0.000 2.374 87 N HA -0.057 4.683 4.740 -0.001 0.000 0.241 87 N C 0.585 176.091 175.510 -0.007 0.000 1.262 87 N CA 0.358 53.381 53.050 -0.044 0.000 0.880 87 N CB 0.887 39.311 38.487 -0.105 0.000 1.105 87 N HN 0.084 nan 8.380 nan 0.000 0.438 88 A N 1.348 124.194 122.820 0.044 0.000 1.970 88 A HA 0.038 4.357 4.320 -0.001 0.000 0.216 88 A C 0.380 178.062 177.584 0.164 0.000 1.170 88 A CA 0.954 53.045 52.037 0.089 0.000 0.645 88 A CB -0.062 18.991 19.000 0.088 0.000 0.816 88 A HN 0.577 nan 8.150 nan 0.000 0.447 89 F N -0.523 119.402 119.950 -0.041 0.000 2.601 89 F HA 0.556 5.083 4.527 -0.001 0.000 0.309 89 F C -1.690 174.076 175.800 -0.055 0.000 1.089 89 F CA -1.420 56.546 58.000 -0.056 0.000 0.940 89 F CB 1.516 40.469 39.000 -0.079 0.000 1.273 89 F HN -0.070 nan 8.300 nan 0.000 0.450 90 N N 2.936 121.078 118.700 -0.930 0.000 2.346 90 N HA 0.207 4.946 4.740 -0.001 0.000 0.289 90 N C -0.139 174.808 175.510 -0.937 0.000 1.027 90 N CA -0.350 52.334 53.050 -0.609 0.000 0.864 90 N CB 2.187 40.436 38.487 -0.395 0.000 1.370 90 N HN 0.606 nan 8.380 nan 0.000 0.481 91 S N 0.886 116.356 115.700 -0.383 0.000 2.447 91 S HA 0.016 4.485 4.470 -0.001 0.000 0.233 91 S C 0.362 175.030 174.600 0.113 0.000 1.006 91 S CA 0.724 58.773 58.200 -0.251 0.000 0.957 91 S CB -0.060 62.901 63.200 -0.399 0.000 0.773 91 S HN 0.533 nan 8.310 nan 0.000 0.507 92 F N 0.579 120.704 119.950 0.292 0.000 2.458 92 F HA 0.670 5.197 4.527 -0.001 0.000 0.330 92 F C 0.307 176.247 175.800 0.233 0.000 1.082 92 F CA -0.268 57.979 58.000 0.412 0.000 0.995 92 F CB 1.376 40.633 39.000 0.429 0.000 1.170 92 F HN 0.018 nan 8.300 nan 0.000 0.478 93 G N 4.194 112.415 108.800 -0.965 0.000 2.608 93 G HA2 0.643 4.603 3.960 -0.001 0.000 0.291 93 G HA3 0.643 4.603 3.960 -0.001 0.000 0.291 93 G C -2.010 172.363 174.900 -0.878 0.000 1.425 93 G CA -1.143 43.569 45.100 -0.646 0.000 0.787 93 G HN 0.694 nan 8.290 nan 0.000 0.484 94 R N -0.796 119.407 120.500 -0.495 0.000 2.740 94 R HA 0.828 5.167 4.340 -0.001 0.000 0.273 94 R C -1.213 174.685 176.300 -0.669 0.000 0.998 94 R CA -0.800 55.019 56.100 -0.468 0.000 0.900 94 R CB 2.366 32.635 30.300 -0.051 0.000 1.223 94 R HN 0.706 nan 8.270 nan 0.000 0.466 95 T N -0.498 113.628 114.554 -0.714 0.000 2.739 95 T HA 0.789 5.138 4.350 -0.001 0.000 0.303 95 T C -1.865 172.662 174.700 -0.288 0.000 1.389 95 T CA -0.206 61.412 62.100 -0.803 0.000 1.001 95 T CB 1.956 70.500 68.868 -0.539 0.000 1.436 95 T HN 0.780 nan 8.240 nan 0.000 0.500 96 A N 0.854 123.686 122.820 0.018 0.000 2.602 96 A HA 0.817 5.137 4.320 -0.001 0.000 0.290 96 A C -0.253 177.505 177.584 0.289 0.000 1.114 96 A CA -0.267 51.935 52.037 0.275 0.000 0.683 96 A CB 1.031 20.389 19.000 0.596 0.000 1.281 96 A HN 1.292 nan 8.150 nan 0.000 0.416 97 T N -0.384 114.343 114.554 0.288 0.000 2.882 97 T HA 0.570 4.920 4.350 -0.001 0.000 0.287 97 T C 0.498 175.239 174.700 0.068 0.000 0.992 97 T CA 0.312 62.550 62.100 0.229 0.000 1.076 97 T CB 0.724 69.745 68.868 0.254 0.000 0.961 97 T HN 1.594 nan 8.240 nan 0.000 0.490 98 T N 0.737 115.305 114.554 0.023 0.000 2.926 98 T HA 0.222 4.571 4.350 -0.001 0.000 0.307 98 T C 0.581 175.276 174.700 -0.007 0.000 1.059 98 T CA -0.656 61.385 62.100 -0.097 0.000 1.122 98 T CB -0.015 68.838 68.868 -0.025 0.000 0.972 98 T HN 0.432 nan 8.240 nan 0.000 0.545 99 F N 1.147 121.120 119.950 0.038 0.000 2.604 99 F HA 0.087 4.613 4.527 -0.001 0.000 0.298 99 F C 1.864 177.680 175.800 0.027 0.000 1.131 99 F CA -0.140 57.876 58.000 0.027 0.000 1.457 99 F CB -0.695 38.306 39.000 0.002 0.000 1.095 99 F HN 0.680 nan 8.300 nan 0.000 0.574 100 D N 0.319 120.814 120.400 0.158 0.000 2.397 100 D HA 0.082 4.722 4.640 -0.001 0.000 0.262 100 D C 2.232 178.575 176.300 0.072 0.000 1.323 100 D CA 0.742 54.802 54.000 0.100 0.000 0.999 100 D CB -0.986 39.857 40.800 0.072 0.000 0.971 100 D HN 0.076 nan 8.370 nan 0.000 0.338 101 A N 0.244 123.092 122.820 0.048 0.000 1.902 101 A HA 0.207 4.527 4.320 -0.001 0.000 0.217 101 A C 1.972 179.570 177.584 0.022 0.000 1.181 101 A CA 2.812 54.866 52.037 0.028 0.000 0.623 101 A CB -1.246 17.762 19.000 0.013 0.000 0.818 101 A HN 0.992 nan 8.150 nan 0.000 0.443 102 G N -0.894 107.928 108.800 0.036 0.000 2.171 102 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.238 102 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.238 102 G C -0.168 174.739 174.900 0.011 0.000 1.039 102 G CA 0.504 45.630 45.100 0.044 0.000 0.759 102 G HN 0.842 nan 8.290 nan 0.000 0.501 103 E N -0.056 120.141 120.200 -0.005 0.000 2.207 103 E HA 0.689 5.039 4.350 -0.001 0.000 0.270 103 E C 0.537 177.139 176.600 0.003 0.000 0.927 103 E CA -1.402 54.944 56.400 -0.089 0.000 0.799 103 E CB 1.147 30.765 29.700 -0.137 0.000 1.172 103 E HN 0.439 nan 8.360 nan 0.000 0.404 104 W N 2.173 123.465 121.300 -0.014 0.000 2.706 104 W HA 0.655 5.314 4.660 -0.000 0.000 0.346 104 W C -1.169 175.313 176.519 -0.061 0.000 1.071 104 W CA -0.978 56.344 57.345 -0.039 0.000 1.206 104 W CB 0.859 30.289 29.460 -0.050 0.000 1.413 104 W HN 0.565 nan 8.180 nan 0.000 0.542 105 T N 0.214 114.890 114.554 0.203 0.000 2.916 105 T HA 0.682 5.031 4.350 -0.001 0.000 0.305 105 T C -1.782 172.906 174.700 -0.020 0.000 1.119 105 T CA -0.726 61.379 62.100 0.008 0.000 1.008 105 T CB 2.302 71.103 68.868 -0.112 0.000 1.129 105 T HN 0.608 nan 8.240 nan 0.000 0.480 106 L N 1.610 122.761 121.223 -0.121 0.000 2.409 106 L HA 0.638 4.978 4.340 -0.001 0.000 0.262 106 L C -1.390 175.250 176.870 -0.383 0.000 0.992 106 L CA -0.536 54.188 54.840 -0.194 0.000 0.817 106 L CB 2.115 44.199 42.059 0.042 0.000 1.350 106 L HN 0.867 nan 8.230 nan 0.000 0.411 107 H N 3.030 122.129 119.070 0.049 0.000 2.708 107 H HA 0.564 5.120 4.556 -0.001 0.000 0.320 107 H C -0.627 174.748 175.328 0.079 0.000 0.991 107 H CA -0.238 55.855 56.048 0.076 0.000 1.243 107 H CB 1.789 31.599 29.762 0.081 0.000 1.446 107 H HN 0.730 nan 8.280 nan 0.000 0.502 108 T N 1.447 116.102 114.554 0.168 0.000 2.606 108 T HA 0.515 4.864 4.350 -0.001 0.000 0.289 108 T C -1.174 173.511 174.700 -0.024 0.000 1.113 108 T CA -0.294 61.891 62.100 0.142 0.000 1.106 108 T CB 1.031 70.002 68.868 0.172 0.000 1.611 108 T HN 0.348 nan 8.240 nan 0.000 0.471 109 V N 0.451 120.302 119.914 -0.105 0.000 2.789 109 V HA 0.742 4.861 4.120 -0.001 0.000 0.311 109 V C -0.404 175.539 176.094 -0.252 0.000 1.073 109 V CA -1.155 60.968 62.300 -0.295 0.000 0.921 109 V CB 1.435 32.925 31.823 -0.556 0.000 1.009 109 V HN 1.002 nan 8.190 nan 0.000 0.426 110 K N 5.296 125.535 120.400 -0.267 0.000 2.472 110 K HA 0.245 4.565 4.320 -0.001 0.000 0.280 110 K C -2.179 174.203 176.600 -0.364 0.000 1.028 110 K CA -0.935 55.114 56.287 -0.396 0.000 1.045 110 K CB 0.499 32.697 32.500 -0.502 0.000 0.902 110 K HN 0.716 nan 8.250 nan 0.000 0.478 111 P HA 0.048 nan 4.420 nan 0.000 0.271 111 P C -0.182 176.934 177.300 -0.307 0.000 1.218 111 P CA -0.329 62.577 63.100 -0.323 0.000 0.780 111 P CB 1.014 32.539 31.700 -0.291 0.000 0.901 112 G N 1.353 109.959 108.800 -0.322 0.000 2.562 112 G HA2 0.376 4.336 3.960 -0.001 0.000 0.275 112 G HA3 0.376 4.336 3.960 -0.001 0.000 0.275 112 G C -0.419 174.346 174.900 -0.226 0.000 1.196 112 G CA -0.573 44.380 45.100 -0.245 0.000 0.908 112 G HN 0.369 nan 8.290 nan 0.000 0.524 113 V N -0.123 119.704 119.914 -0.146 0.000 2.775 113 V HA 0.439 4.558 4.120 -0.001 0.000 0.299 113 V C 0.556 176.602 176.094 -0.080 0.000 1.062 113 V CA -0.119 62.128 62.300 -0.088 0.000 1.063 113 V CB 1.177 32.980 31.823 -0.033 0.000 0.994 113 V HN 0.815 nan 8.190 nan 0.000 0.483 114 V N 2.101 122.001 119.914 -0.023 0.000 2.925 114 V HA 0.719 4.839 4.120 -0.001 0.000 0.311 114 V C -0.641 175.496 176.094 0.071 0.000 1.104 114 V CA -1.076 61.238 62.300 0.024 0.000 0.954 114 V CB 2.295 34.146 31.823 0.045 0.000 1.022 114 V HN 0.737 nan 8.190 nan 0.000 0.427 115 N N 3.219 121.954 118.700 0.057 0.000 2.495 115 N HA 0.424 5.163 4.740 -0.001 0.000 0.280 115 N C -0.154 175.386 175.510 0.050 0.000 1.168 115 N CA -0.396 52.683 53.050 0.048 0.000 0.978 115 N CB 0.755 39.260 38.487 0.031 0.000 1.191 115 N HN 1.040 nan 8.380 nan 0.000 0.497 116 N N -0.514 118.204 118.700 0.031 0.000 2.366 116 N HA 0.248 4.988 4.740 -0.001 0.000 0.277 116 N C 0.707 176.223 175.510 0.010 0.000 1.275 116 N CA -0.360 52.697 53.050 0.012 0.000 0.964 116 N CB -0.174 38.309 38.487 -0.007 0.000 1.167 116 N HN 0.430 nan 8.380 nan 0.000 0.568 117 A N -0.621 122.198 122.820 -0.002 0.000 1.978 117 A HA -0.010 4.309 4.320 -0.001 0.000 0.220 117 A C 2.020 179.606 177.584 0.003 0.000 1.170 117 A CA 2.143 54.180 52.037 0.000 0.000 0.636 117 A CB -1.441 17.554 19.000 -0.008 0.000 0.810 117 A HN 0.883 nan 8.150 nan 0.000 0.448 118 A N -2.106 120.715 122.820 0.002 0.000 2.235 118 A HA 0.394 4.713 4.320 -0.001 0.000 0.208 118 A C 1.842 179.430 177.584 0.007 0.000 1.172 118 A CA 1.276 53.315 52.037 0.004 0.000 0.786 118 A CB -0.848 18.154 19.000 0.002 0.000 0.804 118 A HN 1.895 nan 8.150 nan 0.000 0.479 119 G N -1.932 106.874 108.800 0.010 0.000 2.175 119 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.244 119 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.244 119 G C 0.128 175.036 174.900 0.013 0.000 0.982 119 G CA 0.040 45.148 45.100 0.012 0.000 0.641 119 G HN 0.854 nan 8.290 nan 0.000 0.527 120 V N 2.012 121.935 119.914 0.014 0.000 2.461 120 V HA 0.463 4.583 4.120 -0.001 0.000 0.275 120 V C -1.615 174.494 176.094 0.025 0.000 1.047 120 V CA -1.668 60.642 62.300 0.016 0.000 0.955 120 V CB 1.318 33.148 31.823 0.012 0.000 0.988 120 V HN 0.131 nan 8.190 nan 0.000 0.471 121 P HA 0.247 nan 4.420 nan 0.000 0.271 121 P C -0.470 176.868 177.300 0.064 0.000 1.216 121 P CA 0.002 63.128 63.100 0.042 0.000 0.771 121 P CB 0.442 32.162 31.700 0.032 0.000 0.864 122 M N 2.062 121.720 119.600 0.097 0.000 2.318 122 M HA 0.491 4.971 4.480 -0.001 0.000 0.347 122 M C 0.642 177.069 176.300 0.211 0.000 1.175 122 M CA -0.810 54.581 55.300 0.152 0.000 1.075 122 M CB 1.519 34.213 32.600 0.157 0.000 1.614 122 M HN 0.315 nan 8.290 nan 0.000 0.456 123 A N 3.825 126.817 122.820 0.288 0.000 2.507 123 A HA 0.365 4.684 4.320 -0.001 0.000 0.235 123 A C -2.404 175.362 177.584 0.305 0.000 1.070 123 A CA -0.948 51.271 52.037 0.304 0.000 0.768 123 A CB -0.852 18.388 19.000 0.399 0.000 1.011 123 A HN 0.457 nan 8.150 nan 0.000 0.502 124 P HA 0.137 nan 4.420 nan 0.000 0.266 124 P C -0.497 176.812 177.300 0.014 0.000 1.193 124 P CA 0.970 64.100 63.100 0.050 0.000 0.770 124 P CB 0.262 31.989 31.700 0.046 0.000 0.836 125 H N 0.439 119.401 119.070 -0.180 0.000 3.024 125 H HA 0.445 5.000 4.556 -0.001 0.000 0.324 125 H C -1.597 173.569 175.328 -0.271 0.000 1.347 125 H CA -0.886 54.893 56.048 -0.449 0.000 1.182 125 H CB 0.405 29.638 29.762 -0.882 0.000 1.889 125 H HN 0.171 nan 8.280 nan 0.000 0.528 126 I N 2.461 122.883 120.570 -0.248 0.000 2.362 126 I HA 0.170 4.340 4.170 -0.001 0.000 0.289 126 I C -0.303 175.810 176.117 -0.008 0.000 0.994 126 I CA -0.796 60.423 61.300 -0.135 0.000 1.158 126 I CB 1.446 39.343 38.000 -0.172 0.000 1.315 126 I HN 0.378 nan 8.210 nan 0.000 0.451 127 N N 7.617 126.408 118.700 0.153 0.000 2.514 127 N HA 0.533 5.272 4.740 -0.001 0.000 0.277 127 N C -0.663 174.959 175.510 0.187 0.000 1.126 127 N CA -0.095 53.096 53.050 0.236 0.000 0.978 127 N CB 2.241 40.939 38.487 0.352 0.000 1.106 127 N HN 0.440 nan 8.380 nan 0.000 0.461 128 I N 0.558 121.244 120.570 0.193 0.000 2.689 128 I HA 0.247 4.417 4.170 -0.001 0.000 0.299 128 I C -0.319 175.902 176.117 0.174 0.000 1.059 128 I CA -0.584 60.781 61.300 0.109 0.000 1.055 128 I CB 2.029 40.055 38.000 0.044 0.000 1.243 128 I HN 0.262 nan 8.210 nan 0.000 0.425 129 S N 5.341 121.077 115.700 0.061 0.000 2.532 129 S HA 0.639 5.108 4.470 -0.001 0.000 0.299 129 S C -1.030 173.460 174.600 -0.183 0.000 1.105 129 S CA -0.473 57.691 58.200 -0.061 0.000 1.018 129 S CB 2.027 65.207 63.200 -0.032 0.000 1.021 129 S HN 0.401 nan 8.310 nan 0.000 0.483 130 L N 3.390 124.415 121.223 -0.331 0.000 2.346 130 L HA 0.834 5.174 4.340 -0.001 0.000 0.276 130 L C -1.863 174.763 176.870 -0.407 0.000 1.006 130 L CA -0.229 54.471 54.840 -0.233 0.000 0.817 130 L CB 0.643 42.629 42.059 -0.122 0.000 1.272 130 L HN 0.564 nan 8.230 nan 0.000 0.421 131 F N 3.697 123.672 119.950 0.042 0.000 2.593 131 F HA 0.960 5.486 4.527 -0.001 0.000 0.320 131 F C 0.219 176.071 175.800 0.086 0.000 1.060 131 F CA -0.003 58.052 58.000 0.092 0.000 0.940 131 F CB 2.123 41.236 39.000 0.189 0.000 1.268 131 F HN 0.794 nan 8.300 nan 0.000 0.475 132 A N 1.292 124.246 122.820 0.225 0.000 2.489 132 A HA 0.521 4.840 4.320 -0.001 0.000 0.293 132 A C -1.341 176.280 177.584 0.062 0.000 1.004 132 A CA -1.040 51.076 52.037 0.131 0.000 0.626 132 A CB 1.031 20.095 19.000 0.106 0.000 1.345 132 A HN 0.803 nan 8.150 nan 0.000 0.447 133 R N 0.154 120.670 120.500 0.027 0.000 2.623 133 R HA 0.406 4.745 4.340 -0.001 0.000 0.271 133 R C 1.227 177.524 176.300 -0.004 0.000 1.043 133 R CA 1.785 57.875 56.100 -0.017 0.000 1.083 133 R CB 0.155 30.427 30.300 -0.046 0.000 0.974 133 R HN 2.497 nan 8.270 nan 0.000 0.436 134 G N 3.665 112.456 108.800 -0.014 0.000 2.199 134 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.254 134 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.254 134 G C 0.144 175.028 174.900 -0.026 0.000 0.982 134 G CA 0.269 45.360 45.100 -0.015 0.000 0.632 134 G HN 0.570 nan 8.290 nan 0.000 0.529 135 I N 1.860 122.415 120.570 -0.024 0.000 2.371 135 I HA 0.227 4.397 4.170 -0.001 0.000 0.282 135 I C 0.979 177.074 176.117 -0.037 0.000 1.031 135 I CA -0.949 60.317 61.300 -0.056 0.000 1.180 135 I CB 1.076 39.029 38.000 -0.078 0.000 1.336 135 I HN -0.046 nan 8.210 nan 0.000 0.467 136 N N 5.231 123.900 118.700 -0.051 0.000 2.084 136 N HA -0.026 4.714 4.740 -0.001 0.000 0.190 136 N C 0.439 175.933 175.510 -0.027 0.000 1.030 136 N CA 1.476 54.506 53.050 -0.032 0.000 0.849 136 N CB 0.698 39.163 38.487 -0.037 0.000 1.012 136 N HN 0.518 nan 8.380 nan 0.000 0.423 137 I N 1.448 121.963 120.570 -0.092 0.000 2.608 137 I HA 0.090 4.260 4.170 -0.001 0.000 0.295 137 I C -0.207 175.731 176.117 -0.298 0.000 1.049 137 I CA -0.916 60.296 61.300 -0.147 0.000 1.063 137 I CB 1.675 39.557 38.000 -0.196 0.000 1.248 137 I HN 0.141 nan 8.210 nan 0.000 0.424 138 H N 6.551 125.410 119.070 -0.351 0.000 2.852 138 H HA 0.233 4.788 4.556 -0.001 0.000 0.362 138 H C -1.332 173.609 175.328 -0.646 0.000 1.122 138 H CA -0.292 55.345 56.048 -0.686 0.000 1.419 138 H CB 0.516 29.418 29.762 -1.434 0.000 1.401 138 H HN 0.457 nan 8.280 nan 0.000 0.609 139 L N 3.335 124.202 121.223 -0.593 0.000 2.295 139 L HA 0.236 4.576 4.340 -0.001 0.000 0.285 139 L C 0.419 177.088 176.870 -0.335 0.000 1.035 139 L CA -0.615 53.893 54.840 -0.552 0.000 0.806 139 L CB 0.975 42.528 42.059 -0.843 0.000 1.214 139 L HN 0.578 nan 8.230 nan 0.000 0.426 140 H N 1.385 120.469 119.070 0.024 0.000 2.463 140 H HA 0.490 5.045 4.556 -0.001 0.000 0.332 140 H C -0.394 175.221 175.328 0.478 0.000 1.127 140 H CA -0.185 56.027 56.048 0.274 0.000 1.238 140 H CB 2.388 32.348 29.762 0.331 0.000 1.478 140 H HN 0.512 nan 8.280 nan 0.000 0.499 141 T N 1.806 116.737 114.554 0.628 0.000 2.731 141 T HA 0.477 4.827 4.350 -0.001 0.000 0.300 141 T C -1.053 173.982 174.700 0.559 0.000 1.283 141 T CA -0.789 61.642 62.100 0.550 0.000 1.005 141 T CB 1.797 70.889 68.868 0.374 0.000 1.420 141 T HN 0.606 nan 8.240 nan 0.000 0.503 142 R N 1.121 121.931 120.500 0.516 0.000 2.628 142 R HA 0.580 4.919 4.340 -0.001 0.000 0.288 142 R C -1.247 175.006 176.300 -0.078 0.000 0.980 142 R CA -0.812 55.422 56.100 0.223 0.000 0.891 142 R CB 2.108 32.543 30.300 0.225 0.000 1.188 142 R HN 0.536 nan 8.270 nan 0.000 0.450 143 L N 3.381 124.338 121.223 -0.443 0.000 2.275 143 L HA 0.469 4.809 4.340 -0.001 0.000 0.288 143 L C -1.429 174.979 176.870 -0.771 0.000 1.046 143 L CA -0.479 53.847 54.840 -0.856 0.000 0.805 143 L CB 0.470 41.870 42.059 -1.099 0.000 1.193 143 L HN 0.556 nan 8.230 nan 0.000 0.426 144 Y N 3.709 123.665 120.300 -0.574 0.000 2.509 144 Y HA 0.503 5.053 4.550 -0.001 0.000 0.341 144 Y C -0.641 174.912 175.900 -0.579 0.000 1.038 144 Y CA -0.397 57.428 58.100 -0.457 0.000 1.089 144 Y CB 1.807 40.191 38.460 -0.127 0.000 1.241 144 Y HN 0.357 nan 8.280 nan 0.000 0.468 145 F N 1.556 121.515 119.950 0.015 0.000 2.436 145 F HA 0.212 4.739 4.527 -0.000 0.000 0.340 145 F C 1.105 176.947 175.800 0.070 0.000 1.113 145 F CA -1.174 56.765 58.000 -0.102 0.000 1.022 145 F CB 0.960 39.719 39.000 -0.402 0.000 1.128 145 F HN 0.582 nan 8.300 nan 0.000 0.466 146 D N 0.634 121.218 120.400 0.307 0.000 2.265 146 D HA -0.231 4.409 4.640 -0.001 0.000 0.208 146 D C 0.855 177.285 176.300 0.216 0.000 0.977 146 D CA 1.308 55.450 54.000 0.236 0.000 0.871 146 D CB -0.547 40.382 40.800 0.214 0.000 0.925 146 D HN 0.604 nan 8.370 nan 0.000 0.485 147 D N -0.303 120.262 120.400 0.274 0.000 2.352 147 D HA -0.025 4.614 4.640 -0.001 0.000 0.236 147 D C 0.200 176.583 176.300 0.140 0.000 1.148 147 D CA -0.054 54.061 54.000 0.192 0.000 0.844 147 D CB -0.136 40.790 40.800 0.209 0.000 0.933 147 D HN 0.126 nan 8.370 nan 0.000 0.507 148 E N -0.120 120.172 120.200 0.153 0.000 3.105 148 E HA 0.290 4.640 4.350 -0.001 0.000 0.198 148 E C 1.175 177.839 176.600 0.107 0.000 0.976 148 E CA -0.165 56.308 56.400 0.122 0.000 1.219 148 E CB 0.842 30.640 29.700 0.163 0.000 1.081 148 E HN 0.264 nan 8.360 nan 0.000 0.464 149 A N 0.918 123.792 122.820 0.090 0.000 1.903 149 A HA -0.316 4.004 4.320 -0.001 0.000 0.219 149 A C 2.139 179.750 177.584 0.046 0.000 1.191 149 A CA 1.737 53.812 52.037 0.062 0.000 0.638 149 A CB -0.325 18.707 19.000 0.053 0.000 0.823 149 A HN 0.261 nan 8.150 nan 0.000 0.451 150 Q N -1.127 118.699 119.800 0.043 0.000 2.061 150 Q HA -0.190 4.150 4.340 -0.001 0.000 0.204 150 Q C 2.497 178.519 176.000 0.036 0.000 0.984 150 Q CA 1.646 57.468 55.803 0.032 0.000 0.846 150 Q CB -0.378 28.377 28.738 0.028 0.000 0.902 150 Q HN 0.726 nan 8.270 nan 0.000 0.421 151 A N 1.371 124.224 122.820 0.055 0.000 1.858 151 A HA -0.222 4.097 4.320 -0.001 0.000 0.216 151 A C 1.712 179.336 177.584 0.068 0.000 1.190 151 A CA 1.646 53.725 52.037 0.070 0.000 0.617 151 A CB -0.654 18.405 19.000 0.099 0.000 0.827 151 A HN 0.353 nan 8.150 nan 0.000 0.443 152 N N 0.779 119.519 118.700 0.066 0.000 2.137 152 N HA -0.166 4.573 4.740 -0.001 0.000 0.190 152 N C 1.714 177.190 175.510 -0.056 0.000 1.017 152 N CA 1.654 54.696 53.050 -0.013 0.000 0.859 152 N CB -0.609 37.862 38.487 -0.026 0.000 1.002 152 N HN 0.514 nan 8.380 nan 0.000 0.428 153 A N 0.831 123.641 122.820 -0.017 0.000 1.969 153 A HA -0.058 4.262 4.320 -0.001 0.000 0.218 153 A C 2.056 179.631 177.584 -0.016 0.000 1.169 153 A CA 1.147 53.172 52.037 -0.020 0.000 0.635 153 A CB -0.030 18.968 19.000 -0.004 0.000 0.810 153 A HN 0.043 nan 8.150 nan 0.000 0.445 154 K N -0.874 119.525 120.400 -0.001 0.000 2.314 154 K HA 0.053 4.373 4.320 -0.001 0.000 0.198 154 K C 0.687 177.291 176.600 0.007 0.000 1.045 154 K CA 0.045 56.335 56.287 0.006 0.000 0.988 154 K CB -1.196 31.316 32.500 0.019 0.000 0.783 154 K HN 0.442 nan 8.250 nan 0.000 0.484 155 C N 4.562 123.866 119.300 0.008 0.000 2.437 155 C HA -0.016 4.443 4.460 -0.001 0.000 0.399 155 C C -0.711 174.275 174.990 -0.007 0.000 1.478 155 C CA -1.258 57.772 59.018 0.021 0.000 1.538 155 C CB 0.279 28.024 27.740 0.009 0.000 2.506 155 C HN 0.302 nan 8.230 nan 0.000 0.603 156 P HA -0.078 nan 4.420 nan 0.000 0.217 156 P C 1.640 178.929 177.300 -0.019 0.000 1.151 156 P CA 1.404 64.499 63.100 -0.007 0.000 0.828 156 P CB -0.022 31.675 31.700 -0.004 0.000 0.788 157 V N 0.192 120.088 119.914 -0.030 0.000 2.270 157 V HA -0.200 3.920 4.120 -0.001 0.000 0.245 157 V C 2.670 178.760 176.094 -0.008 0.000 1.043 157 V CA 1.497 63.766 62.300 -0.053 0.000 1.014 157 V CB -1.322 30.422 31.823 -0.132 0.000 0.645 157 V HN -0.001 nan 8.190 nan 0.000 0.447 158 L N 0.728 121.920 121.223 -0.053 0.000 2.083 158 L HA -0.136 4.204 4.340 -0.001 0.000 0.209 158 L C 2.106 178.944 176.870 -0.053 0.000 1.083 158 L CA 1.793 56.562 54.840 -0.119 0.000 0.752 158 L CB -0.932 40.875 42.059 -0.421 0.000 0.899 158 L HN 0.337 nan 8.230 nan 0.000 0.433 159 N N -0.741 117.934 118.700 -0.041 0.000 2.453 159 N HA -0.104 4.636 4.740 -0.001 0.000 0.183 159 N C 1.739 177.250 175.510 0.002 0.000 1.041 159 N CA 0.854 53.891 53.050 -0.021 0.000 0.900 159 N CB -0.175 38.301 38.487 -0.019 0.000 0.961 159 N HN 0.396 nan 8.380 nan 0.000 0.443 160 L N 0.389 121.625 121.223 0.021 0.000 2.395 160 L HA 0.101 4.441 4.340 -0.001 0.000 0.218 160 L C 0.382 177.285 176.870 0.055 0.000 1.130 160 L CA 0.215 55.080 54.840 0.042 0.000 0.826 160 L CB -0.071 42.023 42.059 0.059 0.000 0.941 160 L HN 0.008 nan 8.230 nan 0.000 0.451 161 I N 0.364 120.966 120.570 0.054 0.000 2.406 161 I HA -0.065 4.104 4.170 -0.001 0.000 0.293 161 I C 1.477 177.602 176.117 0.013 0.000 1.101 161 I CA 0.114 61.438 61.300 0.040 0.000 1.334 161 I CB 0.639 38.657 38.000 0.031 0.000 1.421 161 I HN 0.173 nan 8.210 nan 0.000 0.513 162 E N 4.201 124.410 120.200 0.014 0.000 2.055 162 E HA -0.231 4.119 4.350 -0.001 0.000 0.209 162 E C 0.425 177.023 176.600 -0.003 0.000 1.036 162 E CA 1.406 57.809 56.400 0.006 0.000 0.849 162 E CB 0.172 29.876 29.700 0.006 0.000 0.767 162 E HN 0.558 nan 8.360 nan 0.000 0.461 163 Q N -0.027 119.768 119.800 -0.009 0.000 2.337 163 Q HA 0.099 4.439 4.340 -0.001 0.000 0.255 163 Q C -1.942 174.046 176.000 -0.021 0.000 0.997 163 Q CA -1.567 54.227 55.803 -0.015 0.000 0.925 163 Q CB 1.120 29.846 28.738 -0.019 0.000 1.212 163 Q HN 0.101 nan 8.270 nan 0.000 0.436 164 P HA -0.239 nan 4.420 nan 0.000 0.217 164 P C 0.828 178.111 177.300 -0.028 0.000 1.151 164 P CA 1.525 64.611 63.100 -0.024 0.000 0.849 164 P CB 0.476 32.164 31.700 -0.019 0.000 0.787 165 Q N -0.868 118.916 119.800 -0.026 0.000 2.135 165 Q HA -0.134 4.206 4.340 -0.001 0.000 0.204 165 Q C 2.125 178.102 176.000 -0.039 0.000 0.981 165 Q CA 1.412 57.197 55.803 -0.029 0.000 0.856 165 Q CB -0.661 28.060 28.738 -0.028 0.000 0.902 165 Q HN 0.309 nan 8.270 nan 0.000 0.425 166 R N 0.237 120.710 120.500 -0.045 0.000 2.189 166 R HA 0.005 4.345 4.340 -0.001 0.000 0.223 166 R C 2.094 178.355 176.300 -0.064 0.000 1.092 166 R CA 0.848 56.911 56.100 -0.062 0.000 0.989 166 R CB -0.139 30.120 30.300 -0.068 0.000 0.876 166 R HN 0.257 nan 8.270 nan 0.000 0.457 167 R N 0.909 121.379 120.500 -0.050 0.000 2.115 167 R HA -0.114 4.226 4.340 -0.001 0.000 0.230 167 R C 1.919 178.194 176.300 -0.041 0.000 1.111 167 R CA 1.202 57.269 56.100 -0.056 0.000 0.976 167 R CB -0.120 30.138 30.300 -0.069 0.000 0.870 167 R HN 0.346 nan 8.270 nan 0.000 0.445 168 E N 0.027 120.209 120.200 -0.030 0.000 2.118 168 E HA -0.191 4.159 4.350 -0.001 0.000 0.195 168 E C 1.969 178.578 176.600 0.015 0.000 0.992 168 E CA 1.822 58.218 56.400 -0.006 0.000 0.804 168 E CB -0.170 29.524 29.700 -0.010 0.000 0.741 168 E HN 0.471 nan 8.360 nan 0.000 0.458 169 T N -0.442 114.103 114.554 -0.015 0.000 2.869 169 T HA -0.144 4.205 4.350 -0.001 0.000 0.270 169 T C 1.612 176.363 174.700 0.085 0.000 1.082 169 T CA 0.871 62.956 62.100 -0.026 0.000 1.123 169 T CB -0.193 68.608 68.868 -0.113 0.000 0.856 169 T HN 0.113 nan 8.240 nan 0.000 0.499 170 L N -0.065 121.244 121.223 0.144 0.000 2.628 170 L HA 0.451 4.791 4.340 -0.001 0.000 0.229 170 L C 0.135 177.195 176.870 0.316 0.000 1.137 170 L CA -0.151 54.882 54.840 0.323 0.000 0.909 170 L CB -0.150 42.060 42.059 0.251 0.000 1.137 170 L HN 0.277 nan 8.230 nan 0.000 0.470 171 I N 0.655 121.368 120.570 0.238 0.000 2.321 171 I HA 0.323 4.492 4.170 -0.001 0.000 0.291 171 I C 0.629 176.893 176.117 0.246 0.000 0.998 171 I CA -0.214 61.198 61.300 0.186 0.000 1.227 171 I CB 1.592 39.662 38.000 0.117 0.000 1.368 171 I HN -0.058 nan 8.210 nan 0.000 0.466 172 A N 5.087 128.020 122.820 0.188 0.000 2.401 172 A HA 0.654 4.973 4.320 -0.001 0.000 0.259 172 A C 0.321 178.100 177.584 0.325 0.000 1.103 172 A CA -0.506 51.699 52.037 0.280 0.000 0.789 172 A CB 0.225 19.280 19.000 0.093 0.000 1.035 172 A HN 0.713 nan 8.150 nan 0.000 0.491 173 K N 2.561 123.138 120.400 0.296 0.000 2.248 173 K HA 0.441 4.760 4.320 -0.001 0.000 0.281 173 K C 0.211 176.958 176.600 0.246 0.000 1.054 173 K CA -0.478 55.953 56.287 0.239 0.000 0.903 173 K CB 0.380 32.962 32.500 0.138 0.000 1.077 173 K HN 0.923 nan 8.250 nan 0.000 0.474 174 R N 1.071 121.700 120.500 0.215 0.000 2.543 174 R HA 0.484 4.823 4.340 -0.001 0.000 0.277 174 R C 0.170 176.406 176.300 -0.107 0.000 1.074 174 R CA 0.678 56.710 56.100 -0.113 0.000 1.076 174 R CB -0.034 30.179 30.300 -0.146 0.000 0.993 174 R HN 1.050 nan 8.270 nan 0.000 0.459 175 C N 0.105 119.284 119.300 -0.202 0.000 3.230 175 C HA 0.661 5.121 4.460 -0.001 0.000 0.376 175 C C -1.186 173.718 174.990 -0.143 0.000 1.956 175 C CA -0.968 57.980 59.018 -0.117 0.000 1.141 175 C CB 1.207 28.912 27.740 -0.059 0.000 2.302 175 C HN 0.916 nan 8.230 nan 0.000 0.422 176 E N -0.434 119.716 120.200 -0.084 0.000 2.331 176 E HA 0.726 5.076 4.350 -0.001 0.000 0.275 176 E C -1.972 174.606 176.600 -0.037 0.000 0.895 176 E CA -0.460 55.901 56.400 -0.065 0.000 0.753 176 E CB 2.428 32.097 29.700 -0.052 0.000 1.216 176 E HN 0.698 nan 8.360 nan 0.000 0.434 177 V N 4.287 124.187 119.914 -0.023 0.000 2.525 177 V HA 0.241 4.361 4.120 -0.001 0.000 0.299 177 V C -0.831 175.267 176.094 0.006 0.000 1.034 177 V CA -0.668 61.628 62.300 -0.006 0.000 0.863 177 V CB 1.787 33.609 31.823 -0.002 0.000 0.999 177 V HN 0.976 nan 8.190 nan 0.000 0.423 178 D N 3.914 124.317 120.400 0.005 0.000 2.689 178 D HA -0.203 4.437 4.640 -0.001 0.000 0.237 178 D C 1.240 177.542 176.300 0.003 0.000 1.148 178 D CA 1.180 55.185 54.000 0.008 0.000 0.656 178 D CB -0.894 39.917 40.800 0.018 0.000 1.050 178 D HN 1.476 nan 8.370 nan 0.000 0.426 179 G N 0.308 109.105 108.800 -0.005 0.000 2.187 179 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.261 179 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.261 179 G C 0.238 175.132 174.900 -0.010 0.000 1.000 179 G CA 1.068 46.162 45.100 -0.010 0.000 0.718 179 G HN 0.627 nan 8.290 nan 0.000 0.519 180 K N 0.675 121.073 120.400 -0.005 0.000 2.207 180 K HA 0.510 4.830 4.320 -0.001 0.000 0.255 180 K C 0.299 176.886 176.600 -0.021 0.000 0.941 180 K CA -0.365 55.924 56.287 0.003 0.000 0.825 180 K CB 0.799 33.321 32.500 0.036 0.000 1.119 180 K HN 0.046 nan 8.250 nan 0.000 0.430 181 T N 1.991 116.527 114.554 -0.031 0.000 2.829 181 T HA 0.274 4.624 4.350 -0.001 0.000 0.293 181 T C -0.218 174.424 174.700 -0.096 0.000 0.970 181 T CA -0.323 61.715 62.100 -0.102 0.000 1.168 181 T CB 0.668 69.471 68.868 -0.108 0.000 0.911 181 T HN 0.578 nan 8.240 nan 0.000 0.535 182 A N 3.429 126.136 122.820 -0.189 0.000 2.435 182 A HA 0.754 5.074 4.320 -0.001 0.000 0.304 182 A C -1.549 175.893 177.584 -0.237 0.000 1.064 182 A CA -0.924 51.048 52.037 -0.109 0.000 0.727 182 A CB 1.280 20.253 19.000 -0.045 0.000 1.284 182 A HN 0.768 nan 8.150 nan 0.000 0.415 183 Y N 0.341 120.700 120.300 0.098 0.000 2.391 183 Y HA 0.623 5.172 4.550 -0.001 0.000 0.341 183 Y C 0.343 176.300 175.900 0.095 0.000 0.965 183 Y CA -0.439 57.747 58.100 0.142 0.000 1.067 183 Y CB 2.043 40.661 38.460 0.264 0.000 1.199 183 Y HN 0.808 nan 8.280 nan 0.000 0.450 184 R N 3.601 124.239 120.500 0.230 0.000 2.346 184 R HA 0.592 4.931 4.340 -0.001 0.000 0.311 184 R C -2.052 174.396 176.300 0.246 0.000 0.983 184 R CA -0.507 55.666 56.100 0.122 0.000 0.880 184 R CB 0.719 31.044 30.300 0.041 0.000 1.100 184 R HN 0.681 nan 8.270 nan 0.000 0.453 185 F N 4.586 124.553 119.950 0.028 0.000 2.716 185 F HA 0.354 4.881 4.527 -0.001 0.000 0.354 185 F C -1.481 174.437 175.800 0.195 0.000 1.168 185 F CA -0.854 57.229 58.000 0.138 0.000 1.045 185 F CB 1.167 40.287 39.000 0.200 0.000 1.311 185 F HN 0.546 nan 8.300 nan 0.000 0.477 186 D N 6.334 126.595 120.400 -0.231 0.000 2.210 186 D HA 0.440 5.080 4.640 -0.001 0.000 0.249 186 D C -0.080 176.005 176.300 -0.358 0.000 1.078 186 D CA 0.225 54.146 54.000 -0.131 0.000 0.875 186 D CB 2.192 43.043 40.800 0.085 0.000 1.175 186 D HN 0.440 nan 8.370 nan 0.000 0.440 187 I N 1.877 122.389 120.570 -0.097 0.000 2.412 187 I HA 0.343 4.513 4.170 -0.001 0.000 0.296 187 I C 0.383 176.579 176.117 0.132 0.000 0.987 187 I CA -0.758 60.499 61.300 -0.071 0.000 1.180 187 I CB 1.351 39.402 38.000 0.085 0.000 1.340 187 I HN -0.043 nan 8.210 nan 0.000 0.455 188 R N 6.410 126.954 120.500 0.073 0.000 2.358 188 R HA 0.429 4.768 4.340 -0.001 0.000 0.309 188 R C 0.599 177.009 176.300 0.183 0.000 1.026 188 R CA -0.448 55.725 56.100 0.122 0.000 0.909 188 R CB 1.397 31.698 30.300 0.002 0.000 1.153 188 R HN 0.685 nan 8.270 nan 0.000 0.515 189 I N 0.560 121.287 120.570 0.262 0.000 2.226 189 I HA -0.247 3.923 4.170 -0.001 0.000 0.245 189 I C 1.118 177.384 176.117 0.248 0.000 1.100 189 I CA 1.561 63.053 61.300 0.319 0.000 1.374 189 I CB 0.036 38.114 38.000 0.131 0.000 1.057 189 I HN 0.487 nan 8.210 nan 0.000 0.413 190 Q N -0.347 119.535 119.800 0.136 0.000 2.418 190 Q HA 0.467 4.807 4.340 -0.001 0.000 0.282 190 Q C -0.241 175.780 176.000 0.033 0.000 1.044 190 Q CA 0.082 55.934 55.803 0.081 0.000 0.813 190 Q CB 2.350 31.121 28.738 0.054 0.000 1.428 190 Q HN 0.310 nan 8.270 nan 0.000 0.402 191 G N 2.094 110.903 108.800 0.014 0.000 2.499 191 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.232 191 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.232 191 G C -0.636 174.248 174.900 -0.028 0.000 1.251 191 G CA 0.025 45.118 45.100 -0.012 0.000 0.917 191 G HN 0.759 nan 8.290 nan 0.000 0.580 192 E N 1.666 121.840 120.200 -0.042 0.000 2.493 192 E HA 0.362 4.712 4.350 -0.001 0.000 0.255 192 E C 1.374 177.933 176.600 -0.068 0.000 0.999 192 E CA 1.260 57.627 56.400 -0.054 0.000 0.934 192 E CB -0.527 29.136 29.700 -0.062 0.000 0.940 192 E HN 2.352 nan 8.360 nan 0.000 0.473 193 G N 4.040 112.799 108.800 -0.068 0.000 2.198 193 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.260 193 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.260 193 G C 0.093 174.937 174.900 -0.093 0.000 1.025 193 G CA 0.488 45.540 45.100 -0.081 0.000 0.769 193 G HN 0.704 nan 8.290 nan 0.000 0.507 194 E N 0.841 120.994 120.200 -0.079 0.000 2.694 194 E HA 0.193 4.543 4.350 -0.001 0.000 0.250 194 E C 0.690 177.169 176.600 -0.202 0.000 0.963 194 E CA 0.498 56.847 56.400 -0.085 0.000 0.949 194 E CB 0.199 29.879 29.700 -0.033 0.000 0.911 194 E HN 0.255 nan 8.360 nan 0.000 0.500 195 T N 3.467 117.828 114.554 -0.321 0.000 2.916 195 T HA 0.058 4.407 4.350 -0.001 0.000 0.303 195 T C -0.050 174.086 174.700 -0.940 0.000 1.025 195 T CA -0.623 61.132 62.100 -0.576 0.000 1.142 195 T CB 0.853 69.334 68.868 -0.645 0.000 0.947 195 T HN 0.255 nan 8.240 nan 0.000 0.544 196 V N 4.684 124.208 119.914 -0.651 0.000 2.585 196 V HA 0.173 4.293 4.120 -0.001 0.000 0.296 196 V C -0.259 175.290 176.094 -0.907 0.000 1.035 196 V CA 0.375 62.300 62.300 -0.626 0.000 1.084 196 V CB -0.502 31.053 31.823 -0.447 0.000 0.953 196 V HN 0.621 nan 8.190 nan 0.000 0.483 197 F N 4.690 124.419 119.950 -0.369 0.000 2.520 197 F HA 0.695 5.222 4.527 -0.000 0.000 0.322 197 F C -0.204 175.403 175.800 -0.321 0.000 1.103 197 F CA -0.907 56.904 58.000 -0.315 0.000 0.926 197 F CB 1.383 40.304 39.000 -0.132 0.000 1.154 197 F HN 0.246 nan 8.300 nan 0.000 0.453 198 F N 0.674 120.815 119.950 0.319 0.000 2.440 198 F HA 0.504 5.031 4.527 -0.001 0.000 0.328 198 F C -0.177 175.661 175.800 0.064 0.000 1.070 198 F CA -1.000 57.129 58.000 0.215 0.000 1.011 198 F CB 1.188 40.376 39.000 0.314 0.000 1.226 198 F HN 0.286 nan 8.300 nan 0.000 0.491 199 D N 1.034 121.587 120.400 0.255 0.000 2.757 199 D HA 0.567 5.206 4.640 -0.001 0.000 0.249 199 D C -1.245 175.070 176.300 0.025 0.000 1.168 199 D CA -0.226 53.753 54.000 -0.036 0.000 0.870 199 D CB 1.154 41.956 40.800 0.003 0.000 1.411 199 D HN 0.269 nan 8.370 nan 0.000 0.525 200 F N 0.000 119.900 119.950 -0.083 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.940 58.000 -0.100 0.000 1.383 200 F CB 0.000 38.911 39.000 -0.149 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574