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 3eug_1_A DATA FIRST_RESID 5 DATA SEQUENCE LTWHDVLAEE KQQPHFLNTL QTVASERQSG VTIYPPQKDV FNAFRFTELG DATA SEQUENCE DVKVVILGQD PYHGPGQAHG LAFSVRPGIA IPPSLLNMYK ELENTIPGFT DATA SEQUENCE RPNHGYLESW ARQGVLLLNT VLTVRAGQAH SHASLGWETF TDKVISLINQ DATA SEQUENCE HREGVVFLLW GSHAQKKGAI IDKQRHHVLK APHPSPLSAH RGFFGCNHFV DATA SEQUENCE LANQWLEQHG ETPIDWMPVL PAESE 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.777 176.870 -0.155 0.000 1.165 5 L CA 0.000 54.773 54.840 -0.112 0.000 0.813 5 L CB 0.000 41.945 42.059 -0.189 0.000 0.961 6 T N -3.175 111.314 114.554 -0.109 0.000 2.923 6 T HA 0.427 4.774 4.350 -0.005 0.000 0.281 6 T C 1.074 175.728 174.700 -0.076 0.000 0.995 6 T CA -0.317 61.725 62.100 -0.098 0.000 0.985 6 T CB 0.834 69.728 68.868 0.043 0.000 1.114 6 T HN 0.540 nan 8.240 nan 0.000 0.548 7 W N -0.489 120.849 121.300 0.064 0.000 2.321 7 W HA -0.158 4.500 4.660 -0.003 0.000 0.306 7 W C 2.743 179.269 176.519 0.012 0.000 1.217 7 W CA 1.383 58.767 57.345 0.065 0.000 1.257 7 W CB -0.333 29.223 29.460 0.160 0.000 1.145 7 W HN 0.869 nan 8.180 nan 0.000 0.509 8 H N 0.377 119.562 119.070 0.191 0.000 2.389 8 H HA -0.151 4.402 4.556 -0.006 0.000 0.299 8 H C 1.513 176.852 175.328 0.018 0.000 1.081 8 H CA 1.761 57.845 56.048 0.060 0.000 1.345 8 H CB -0.104 29.675 29.762 0.029 0.000 1.393 8 H HN 0.042 nan 8.280 nan 0.000 0.520 9 D N 0.515 120.884 120.400 -0.050 0.000 2.106 9 D HA -0.157 4.480 4.640 -0.005 0.000 0.191 9 D C 2.247 178.449 176.300 -0.163 0.000 0.997 9 D CA 1.980 55.902 54.000 -0.130 0.000 0.834 9 D CB -0.276 40.477 40.800 -0.079 0.000 0.956 9 D HN 0.465 nan 8.370 nan 0.000 0.448 10 V N -1.728 118.111 119.914 -0.124 0.000 3.235 10 V HA 0.104 4.221 4.120 -0.005 0.000 0.259 10 V C 1.929 177.993 176.094 -0.050 0.000 1.133 10 V CA 0.631 62.859 62.300 -0.120 0.000 1.128 10 V CB -0.387 31.296 31.823 -0.235 0.000 0.757 10 V HN 0.058 nan 8.190 nan 0.000 0.469 11 L N 0.153 121.345 121.223 -0.052 0.000 2.693 11 L HA 0.502 4.839 4.340 -0.005 0.000 0.235 11 L C 2.585 179.344 176.870 -0.186 0.000 1.127 11 L CA 0.611 55.413 54.840 -0.062 0.000 0.914 11 L CB -0.097 41.959 42.059 -0.005 0.000 1.193 11 L HN 0.280 nan 8.230 nan 0.000 0.502 12 A N 0.692 123.322 122.820 -0.316 0.000 1.908 12 A HA -0.276 4.041 4.320 -0.005 0.000 0.218 12 A C 2.208 179.666 177.584 -0.211 0.000 1.181 12 A CA 2.230 54.034 52.037 -0.388 0.000 0.627 12 A CB -0.310 18.339 19.000 -0.584 0.000 0.818 12 A HN 0.502 nan 8.150 nan 0.000 0.445 13 E N -0.439 119.670 120.200 -0.151 0.000 2.072 13 E HA -0.246 4.101 4.350 -0.005 0.000 0.191 13 E C 1.958 178.500 176.600 -0.096 0.000 0.985 13 E CA 1.365 57.709 56.400 -0.094 0.000 0.801 13 E CB -0.172 29.497 29.700 -0.051 0.000 0.750 13 E HN 0.597 nan 8.360 nan 0.000 0.452 14 E N 1.162 121.309 120.200 -0.088 0.000 2.097 14 E HA -0.202 4.145 4.350 -0.005 0.000 0.196 14 E C 1.453 177.881 176.600 -0.287 0.000 1.000 14 E CA 1.658 58.014 56.400 -0.073 0.000 0.804 14 E CB -0.018 29.697 29.700 0.024 0.000 0.740 14 E HN 0.163 nan 8.360 nan 0.000 0.454 15 K N -0.352 119.765 120.400 -0.472 0.000 2.525 15 K HA 0.013 4.330 4.320 -0.005 0.000 0.192 15 K C 1.105 177.517 176.600 -0.313 0.000 1.029 15 K CA 0.300 56.056 56.287 -0.884 0.000 1.029 15 K CB 0.265 32.256 32.500 -0.848 0.000 0.814 15 K HN 0.168 nan 8.250 nan 0.000 0.503 16 Q N 0.306 119.998 119.800 -0.180 0.000 2.282 16 Q HA 0.081 4.418 4.340 -0.005 0.000 0.206 16 Q C -0.063 175.894 176.000 -0.072 0.000 0.878 16 Q CA 0.362 56.119 55.803 -0.077 0.000 0.944 16 Q CB 0.650 29.354 28.738 -0.057 0.000 1.100 16 Q HN 0.220 nan 8.270 nan 0.000 0.509 17 Q N 0.692 120.414 119.800 -0.130 0.000 2.293 17 Q HA 0.156 4.493 4.340 -0.005 0.000 0.251 17 Q C -1.627 174.271 176.000 -0.170 0.000 0.930 17 Q CA -1.961 53.754 55.803 -0.147 0.000 0.893 17 Q CB 0.531 29.128 28.738 -0.234 0.000 1.215 17 Q HN -0.073 nan 8.270 nan 0.000 0.425 18 P HA -0.199 nan 4.420 nan 0.000 0.216 18 P C 1.076 178.328 177.300 -0.079 0.000 1.150 18 P CA 1.538 64.602 63.100 -0.060 0.000 0.837 18 P CB -0.046 31.649 31.700 -0.008 0.000 0.786 19 H N -2.179 116.895 119.070 0.006 0.000 2.456 19 H HA -0.112 4.441 4.556 -0.006 0.000 0.296 19 H C 1.851 177.132 175.328 -0.078 0.000 1.079 19 H CA 0.897 56.928 56.048 -0.029 0.000 1.322 19 H CB -1.135 28.638 29.762 0.017 0.000 1.388 19 H HN 0.165 nan 8.280 nan 0.000 0.538 20 F N 1.646 121.235 119.950 -0.600 0.000 2.147 20 F HA 0.080 4.605 4.527 -0.004 0.000 0.291 20 F C 2.422 177.979 175.800 -0.405 0.000 1.093 20 F CA 0.514 58.215 58.000 -0.498 0.000 1.263 20 F CB -0.319 38.379 39.000 -0.503 0.000 1.036 20 F HN 0.001 nan 8.300 nan 0.000 0.481 21 L N 0.242 121.358 121.223 -0.178 0.000 2.141 21 L HA -0.195 4.142 4.340 -0.005 0.000 0.209 21 L C 1.850 178.566 176.870 -0.257 0.000 1.094 21 L CA 1.625 56.342 54.840 -0.204 0.000 0.763 21 L CB -0.848 41.177 42.059 -0.058 0.000 0.908 21 L HN 0.230 nan 8.230 nan 0.000 0.437 22 N N -1.118 117.447 118.700 -0.224 0.000 2.244 22 N HA -0.144 4.592 4.740 -0.005 0.000 0.183 22 N C 1.636 176.969 175.510 -0.295 0.000 1.016 22 N CA 1.418 54.346 53.050 -0.203 0.000 0.866 22 N CB 0.031 38.434 38.487 -0.140 0.000 0.980 22 N HN 0.216 nan 8.380 nan 0.000 0.430 23 T N 1.316 115.604 114.554 -0.444 0.000 2.708 23 T HA -0.074 4.273 4.350 -0.005 0.000 0.266 23 T C 1.883 176.248 174.700 -0.558 0.000 1.037 23 T CA 0.807 62.531 62.100 -0.627 0.000 1.146 23 T CB -0.259 67.968 68.868 -1.069 0.000 0.865 23 T HN 0.164 nan 8.240 nan 0.000 0.435 24 L N 0.674 121.558 121.223 -0.566 0.000 2.131 24 L HA -0.142 4.195 4.340 -0.005 0.000 0.210 24 L C 2.846 179.591 176.870 -0.209 0.000 1.092 24 L CA 1.329 55.961 54.840 -0.346 0.000 0.759 24 L CB -0.587 41.262 42.059 -0.350 0.000 0.903 24 L HN 0.370 nan 8.230 nan 0.000 0.435 25 Q N -0.696 118.979 119.800 -0.208 0.000 2.084 25 Q HA -0.177 4.160 4.340 -0.005 0.000 0.202 25 Q C 2.198 178.118 176.000 -0.133 0.000 0.978 25 Q CA 2.075 57.794 55.803 -0.140 0.000 0.844 25 Q CB -0.185 28.478 28.738 -0.126 0.000 0.898 25 Q HN 0.430 nan 8.270 nan 0.000 0.426 26 T N 0.406 114.850 114.554 -0.183 0.000 2.746 26 T HA -0.127 4.220 4.350 -0.005 0.000 0.267 26 T C 1.980 176.588 174.700 -0.154 0.000 1.039 26 T CA 1.289 63.282 62.100 -0.179 0.000 1.142 26 T CB -0.224 68.493 68.868 -0.250 0.000 0.866 26 T HN 0.046 nan 8.240 nan 0.000 0.444 27 V N 1.650 121.463 119.914 -0.169 0.000 2.295 27 V HA -0.180 3.937 4.120 -0.005 0.000 0.246 27 V C 2.868 178.955 176.094 -0.011 0.000 1.049 27 V CA 1.770 64.040 62.300 -0.050 0.000 1.024 27 V CB -1.179 30.653 31.823 0.014 0.000 0.648 27 V HN 0.531 nan 8.190 nan 0.000 0.447 28 A N -0.798 122.001 122.820 -0.035 0.000 1.933 28 A HA -0.235 4.082 4.320 -0.005 0.000 0.218 28 A C 2.556 180.127 177.584 -0.021 0.000 1.175 28 A CA 2.212 54.237 52.037 -0.020 0.000 0.628 28 A CB -0.754 18.229 19.000 -0.028 0.000 0.814 28 A HN 0.490 nan 8.150 nan 0.000 0.444 29 S N -0.396 115.283 115.700 -0.035 0.000 2.348 29 S HA -0.205 4.262 4.470 -0.005 0.000 0.221 29 S C 1.917 176.508 174.600 -0.016 0.000 1.033 29 S CA 1.679 59.862 58.200 -0.029 0.000 1.010 29 S CB -0.414 62.761 63.200 -0.040 0.000 0.891 29 S HN 0.660 nan 8.310 nan 0.000 0.442 30 E N 0.509 120.704 120.200 -0.008 0.000 2.110 30 E HA -0.141 4.206 4.350 -0.005 0.000 0.193 30 E C 2.448 179.048 176.600 0.001 0.000 0.988 30 E CA 0.909 57.316 56.400 0.011 0.000 0.804 30 E CB -0.193 29.544 29.700 0.062 0.000 0.745 30 E HN 0.499 nan 8.360 nan 0.000 0.458 31 R N 0.520 121.020 120.500 0.001 0.000 2.127 31 R HA -0.112 4.224 4.340 -0.005 0.000 0.238 31 R C 2.071 178.362 176.300 -0.014 0.000 1.134 31 R CA 0.911 57.004 56.100 -0.012 0.000 0.975 31 R CB -0.043 30.255 30.300 -0.005 0.000 0.865 31 R HN 0.165 nan 8.270 nan 0.000 0.447 32 Q N -0.126 119.668 119.800 -0.010 0.000 2.425 32 Q HA 0.017 4.354 4.340 -0.005 0.000 0.204 32 Q C 1.311 177.304 176.000 -0.011 0.000 0.933 32 Q CA 0.718 56.515 55.803 -0.010 0.000 0.939 32 Q CB 0.848 29.581 28.738 -0.009 0.000 1.044 32 Q HN 0.252 nan 8.270 nan 0.000 0.513 33 S N -1.459 114.233 115.700 -0.012 0.000 2.614 33 S HA 0.340 4.807 4.470 -0.005 0.000 0.230 33 S C 1.148 175.740 174.600 -0.014 0.000 0.952 33 S CA 0.338 58.531 58.200 -0.012 0.000 0.949 33 S CB 0.371 63.565 63.200 -0.010 0.000 0.786 33 S HN 0.377 nan 8.310 nan 0.000 0.478 34 G N 0.090 108.879 108.800 -0.018 0.000 2.157 34 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.239 34 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.239 34 G C -0.107 174.774 174.900 -0.032 0.000 0.982 34 G CA -0.078 45.009 45.100 -0.021 0.000 0.650 34 G HN 0.801 nan 8.290 nan 0.000 0.527 35 V N 1.274 121.165 119.914 -0.038 0.000 2.427 35 V HA 0.616 4.733 4.120 -0.005 0.000 0.286 35 V C 0.730 176.764 176.094 -0.100 0.000 1.034 35 V CA -0.261 62.003 62.300 -0.060 0.000 0.893 35 V CB 1.658 33.456 31.823 -0.041 0.000 0.982 35 V HN 0.243 nan 8.190 nan 0.000 0.452 36 T N 6.549 121.006 114.554 -0.162 0.000 2.780 36 T HA 0.476 4.823 4.350 -0.005 0.000 0.294 36 T C -0.193 174.256 174.700 -0.419 0.000 0.949 36 T CA -0.023 61.907 62.100 -0.284 0.000 1.074 36 T CB 0.176 68.845 68.868 -0.333 0.000 0.910 36 T HN 0.273 nan 8.240 nan 0.000 0.501 37 I N 3.737 124.089 120.570 -0.363 0.000 2.441 37 I HA 0.427 4.594 4.170 -0.005 0.000 0.295 37 I C -0.702 175.236 176.117 -0.298 0.000 0.994 37 I CA -1.107 60.022 61.300 -0.285 0.000 1.144 37 I CB 1.460 39.433 38.000 -0.045 0.000 1.314 37 I HN 0.545 nan 8.210 nan 0.000 0.445 38 Y N 6.045 126.332 120.300 -0.022 0.000 2.468 38 Y HA 0.534 5.078 4.550 -0.009 0.000 0.342 38 Y C -2.087 173.775 175.900 -0.064 0.000 1.021 38 Y CA -2.710 55.377 58.100 -0.021 0.000 1.079 38 Y CB 1.460 39.918 38.460 -0.005 0.000 1.226 38 Y HN 0.362 nan 8.280 nan 0.000 0.460 39 P HA 0.241 nan 4.420 nan 0.000 0.279 39 P C -2.715 174.670 177.300 0.142 0.000 1.282 39 P CA -1.751 61.444 63.100 0.158 0.000 0.788 39 P CB 0.384 32.103 31.700 0.032 0.000 1.139 40 P HA -0.017 nan 4.420 nan 0.000 0.267 40 P C 1.185 178.526 177.300 0.067 0.000 1.201 40 P CA 0.283 63.448 63.100 0.109 0.000 0.775 40 P CB 0.092 31.860 31.700 0.115 0.000 0.854 41 Q N 3.481 123.318 119.800 0.063 0.000 2.152 41 Q HA -0.260 4.077 4.340 -0.005 0.000 0.206 41 Q C 1.601 177.651 176.000 0.083 0.000 0.985 41 Q CA 2.086 57.928 55.803 0.064 0.000 0.863 41 Q CB -0.279 28.500 28.738 0.069 0.000 0.904 41 Q HN 0.424 nan 8.270 nan 0.000 0.422 42 K N -1.050 119.403 120.400 0.089 0.000 2.442 42 K HA -0.112 4.205 4.320 -0.005 0.000 0.198 42 K C 0.349 177.011 176.600 0.104 0.000 1.042 42 K CA 1.390 57.741 56.287 0.106 0.000 0.958 42 K CB 0.273 32.833 32.500 0.100 0.000 0.766 42 K HN 0.212 nan 8.250 nan 0.000 0.474 43 D N 0.783 121.224 120.400 0.068 0.000 2.407 43 D HA 0.025 4.662 4.640 -0.005 0.000 0.208 43 D C 1.689 177.942 176.300 -0.078 0.000 1.083 43 D CA 0.109 54.127 54.000 0.030 0.000 0.844 43 D CB 0.571 41.415 40.800 0.073 0.000 0.967 43 D HN -0.011 nan 8.370 nan 0.000 0.506 44 V N 0.402 120.233 119.914 -0.138 0.000 2.469 44 V HA -0.208 3.909 4.120 -0.005 0.000 0.251 44 V C 1.203 176.940 176.094 -0.595 0.000 1.064 44 V CA 1.419 63.451 62.300 -0.447 0.000 1.066 44 V CB -0.414 31.040 31.823 -0.615 0.000 0.667 44 V HN 0.134 nan 8.190 nan 0.000 0.461 45 F N -0.273 119.673 119.950 -0.007 0.000 2.708 45 F HA 0.323 4.848 4.527 -0.003 0.000 0.300 45 F C 1.554 177.370 175.800 0.027 0.000 1.118 45 F CA -0.405 57.666 58.000 0.118 0.000 1.307 45 F CB -0.510 38.550 39.000 0.100 0.000 0.986 45 F HN 0.059 nan 8.300 nan 0.000 0.522 46 N N 0.991 119.623 118.700 -0.112 0.000 2.289 46 N HA -0.144 4.593 4.740 -0.005 0.000 0.184 46 N C 2.142 177.306 175.510 -0.577 0.000 1.016 46 N CA 1.079 53.819 53.050 -0.516 0.000 0.872 46 N CB -0.146 37.921 38.487 -0.700 0.000 0.973 46 N HN 0.343 nan 8.380 nan 0.000 0.433 47 A N 0.031 122.639 122.820 -0.353 0.000 1.933 47 A HA -0.073 4.244 4.320 -0.005 0.000 0.218 47 A C 1.831 179.202 177.584 -0.357 0.000 1.175 47 A CA 0.930 52.735 52.037 -0.387 0.000 0.628 47 A CB -0.759 17.927 19.000 -0.524 0.000 0.814 47 A HN 0.217 nan 8.150 nan 0.000 0.444 48 F N -0.357 119.504 119.950 -0.149 0.000 2.206 48 F HA -0.032 4.491 4.527 -0.006 0.000 0.298 48 F C 2.546 178.422 175.800 0.125 0.000 1.090 48 F CA 1.248 59.151 58.000 -0.161 0.000 1.323 48 F CB -0.301 38.476 39.000 -0.372 0.000 1.028 48 F HN 0.064 nan 8.300 nan 0.000 0.492 49 R N -0.527 120.088 120.500 0.192 0.000 2.096 49 R HA -0.121 4.216 4.340 -0.005 0.000 0.235 49 R C 1.739 178.283 176.300 0.407 0.000 1.127 49 R CA 1.303 57.541 56.100 0.231 0.000 0.968 49 R CB -0.429 29.915 30.300 0.073 0.000 0.861 49 R HN 0.236 nan 8.270 nan 0.000 0.440 50 F N -0.417 119.640 119.950 0.178 0.000 2.698 50 F HA 0.150 4.675 4.527 -0.005 0.000 0.295 50 F C 0.619 176.508 175.800 0.149 0.000 1.124 50 F CA 0.310 58.396 58.000 0.143 0.000 1.426 50 F CB 0.147 39.211 39.000 0.107 0.000 1.120 50 F HN -0.275 nan 8.300 nan 0.000 0.583 51 T N 1.022 115.788 114.554 0.353 0.000 3.077 51 T HA 0.159 4.506 4.350 -0.005 0.000 0.359 51 T C -0.126 174.844 174.700 0.450 0.000 1.108 51 T CA -0.552 61.730 62.100 0.304 0.000 1.170 51 T CB 1.522 70.526 68.868 0.227 0.000 1.045 51 T HN -0.197 nan 8.240 nan 0.000 0.505 52 E N 1.713 122.098 120.200 0.308 0.000 2.408 52 E HA 0.095 4.442 4.350 -0.005 0.000 0.259 52 E C 1.205 177.704 176.600 -0.169 0.000 1.110 52 E CA -0.419 56.084 56.400 0.171 0.000 0.929 52 E CB 0.832 30.574 29.700 0.069 0.000 0.971 52 E HN 0.410 nan 8.360 nan 0.000 0.438 53 L N 3.310 123.988 121.223 -0.907 0.000 2.021 53 L HA -0.153 4.184 4.340 -0.005 0.000 0.215 53 L C 1.838 178.450 176.870 -0.430 0.000 1.074 53 L CA 2.788 56.960 54.840 -1.113 0.000 0.760 53 L CB -0.938 40.304 42.059 -1.362 0.000 0.889 53 L HN 0.665 nan 8.230 nan 0.000 0.433 54 G N -1.991 106.638 108.800 -0.285 0.000 2.598 54 G HA2 -0.159 3.798 3.960 -0.005 0.000 0.215 54 G HA3 -0.159 3.798 3.960 -0.005 0.000 0.215 54 G C 0.949 175.805 174.900 -0.073 0.000 1.131 54 G CA 0.676 45.692 45.100 -0.139 0.000 0.785 54 G HN 0.459 nan 8.290 nan 0.000 0.539 55 D N -0.121 120.244 120.400 -0.058 0.000 2.369 55 D HA 0.112 4.748 4.640 -0.005 0.000 0.211 55 D C 0.797 177.100 176.300 0.006 0.000 1.077 55 D CA -0.107 53.889 54.000 -0.006 0.000 0.842 55 D CB 0.860 41.678 40.800 0.030 0.000 0.947 55 D HN 0.023 nan 8.370 nan 0.000 0.509 56 V N 1.492 121.399 119.914 -0.011 0.000 2.485 56 V HA 0.017 4.133 4.120 -0.005 0.000 0.287 56 V C 1.356 177.436 176.094 -0.023 0.000 1.022 56 V CA 0.622 62.922 62.300 -0.001 0.000 1.067 56 V CB 1.396 33.218 31.823 -0.003 0.000 0.967 56 V HN -0.042 nan 8.190 nan 0.000 0.479 57 K N 3.208 123.591 120.400 -0.028 0.000 2.367 57 K HA 0.330 4.646 4.320 -0.005 0.000 0.198 57 K C -0.379 176.189 176.600 -0.053 0.000 1.132 57 K CA 0.294 56.572 56.287 -0.015 0.000 0.941 57 K CB 1.163 33.661 32.500 -0.003 0.000 1.052 57 K HN 0.492 nan 8.250 nan 0.000 0.507 58 V N 1.870 121.732 119.914 -0.086 0.000 2.638 58 V HA 0.327 4.444 4.120 -0.005 0.000 0.306 58 V C -0.878 175.106 176.094 -0.183 0.000 1.052 58 V CA -0.999 61.233 62.300 -0.114 0.000 0.885 58 V CB 2.175 34.023 31.823 0.042 0.000 0.999 58 V HN -0.215 nan 8.190 nan 0.000 0.424 59 V N 5.793 125.489 119.914 -0.363 0.000 2.417 59 V HA 0.544 4.661 4.120 -0.005 0.000 0.291 59 V C -0.336 175.637 176.094 -0.202 0.000 1.024 59 V CA -0.345 61.777 62.300 -0.297 0.000 0.861 59 V CB 1.707 33.226 31.823 -0.507 0.000 0.985 59 V HN 0.699 nan 8.190 nan 0.000 0.436 60 I N 5.948 126.446 120.570 -0.119 0.000 2.382 60 I HA 0.407 4.574 4.170 -0.005 0.000 0.286 60 I C -0.415 175.664 176.117 -0.063 0.000 1.002 60 I CA -0.414 60.758 61.300 -0.213 0.000 1.135 60 I CB 1.551 39.435 38.000 -0.194 0.000 1.288 60 I HN 0.334 nan 8.210 nan 0.000 0.448 61 L N 5.663 126.843 121.223 -0.072 0.000 2.349 61 L HA 0.534 4.871 4.340 -0.005 0.000 0.275 61 L C 0.910 177.866 176.870 0.144 0.000 1.115 61 L CA -0.218 54.642 54.840 0.033 0.000 0.820 61 L CB 0.999 43.092 42.059 0.057 0.000 1.135 61 L HN 0.669 nan 8.230 nan 0.000 0.445 62 G N 1.127 109.908 108.800 -0.032 0.000 2.613 62 G HA2 0.374 4.331 3.960 -0.005 0.000 0.303 62 G HA3 0.374 4.331 3.960 -0.005 0.000 0.303 62 G C -0.194 174.641 174.900 -0.109 0.000 1.312 62 G CA -0.206 44.725 45.100 -0.282 0.000 1.036 62 G HN 0.667 nan 8.290 nan 0.000 0.513 63 Q N -1.582 118.115 119.800 -0.171 0.000 2.497 63 Q HA 0.176 4.513 4.340 -0.005 0.000 0.180 63 Q C -0.469 175.417 176.000 -0.190 0.000 0.778 63 Q CA -0.197 55.533 55.803 -0.121 0.000 0.803 63 Q CB 0.403 29.056 28.738 -0.142 0.000 1.129 63 Q HN 0.465 nan 8.270 nan 0.000 0.597 64 D N 1.304 121.552 120.400 -0.253 0.000 2.225 64 D HA 0.320 4.957 4.640 -0.005 0.000 0.249 64 D C -2.493 173.590 176.300 -0.362 0.000 1.052 64 D CA -1.927 51.901 54.000 -0.288 0.000 0.909 64 D CB 1.477 42.031 40.800 -0.411 0.000 1.186 64 D HN 0.026 nan 8.370 nan 0.000 0.431 65 P HA 0.050 nan 4.420 nan 0.000 0.269 65 P C -0.655 176.487 177.300 -0.264 0.000 1.215 65 P CA -0.062 62.840 63.100 -0.330 0.000 0.780 65 P CB 0.180 31.753 31.700 -0.212 0.000 0.898 66 Y N 1.077 121.260 120.300 -0.194 0.000 2.683 66 Y HA 0.017 4.561 4.550 -0.009 0.000 0.340 66 Y C 1.865 177.675 175.900 -0.150 0.000 1.245 66 Y CA 0.876 58.840 58.100 -0.227 0.000 1.485 66 Y CB -0.160 38.162 38.460 -0.230 0.000 1.328 66 Y HN 0.550 nan 8.280 nan 0.000 0.603 67 H N -1.268 117.864 119.070 0.103 0.000 2.528 67 H HA 0.486 5.047 4.556 0.008 0.000 0.282 67 H C 0.338 175.765 175.328 0.164 0.000 1.097 67 H CA -0.448 55.686 56.048 0.144 0.000 1.121 67 H CB -0.109 29.695 29.762 0.069 0.000 1.590 67 H HN 0.595 nan 8.280 nan 0.000 0.553 68 G N 0.820 109.574 108.800 -0.076 0.000 2.471 68 G HA2 0.463 4.420 3.960 -0.005 0.000 0.332 68 G HA3 0.463 4.420 3.960 -0.005 0.000 0.332 68 G C -2.749 171.885 174.900 -0.443 0.000 1.176 68 G CA -2.406 42.640 45.100 -0.090 0.000 0.949 68 G HN 0.063 nan 8.290 nan 0.000 0.488 69 P HA 0.166 nan 4.420 nan 0.000 0.268 69 P C 0.919 178.070 177.300 -0.248 0.000 1.204 69 P CA 1.275 64.225 63.100 -0.249 0.000 0.768 69 P CB 1.173 32.878 31.700 0.008 0.000 0.842 70 G N 2.528 111.177 108.800 -0.252 0.000 2.199 70 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.254 70 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.254 70 G C 0.866 175.683 174.900 -0.137 0.000 0.982 70 G CA 0.439 45.451 45.100 -0.147 0.000 0.632 70 G HN 0.544 nan 8.290 nan 0.000 0.529 71 Q N 0.092 119.764 119.800 -0.213 0.000 2.103 71 Q HA 0.538 4.875 4.340 -0.005 0.000 0.193 71 Q C 1.822 177.872 176.000 0.082 0.000 0.986 71 Q CA 0.525 56.255 55.803 -0.122 0.000 0.834 71 Q CB 0.037 28.632 28.738 -0.239 0.000 0.915 71 Q HN 0.851 nan 8.270 nan 0.000 0.483 72 A N 1.652 124.486 122.820 0.024 0.000 2.488 72 A HA 0.100 4.417 4.320 -0.005 0.000 0.249 72 A C -0.295 177.366 177.584 0.127 0.000 1.083 72 A CA 0.300 52.380 52.037 0.070 0.000 0.768 72 A CB -0.409 18.587 19.000 -0.006 0.000 1.017 72 A HN 0.674 nan 8.150 nan 0.000 0.496 73 H N -0.108 118.981 119.070 0.031 0.000 2.904 73 H HA 0.485 5.037 4.556 -0.006 0.000 0.242 73 H C 0.663 175.991 175.328 -0.001 0.000 1.193 73 H CA 0.159 56.239 56.048 0.052 0.000 0.946 73 H CB -0.095 29.757 29.762 0.149 0.000 2.135 73 H HN 1.423 nan 8.280 nan 0.000 0.652 74 G N 0.580 109.171 108.800 -0.348 0.000 2.179 74 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.220 74 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.220 74 G C -0.356 174.302 174.900 -0.404 0.000 0.990 74 G CA 0.032 44.928 45.100 -0.340 0.000 0.646 74 G HN 0.353 nan 8.290 nan 0.000 0.517 75 L N 0.811 121.721 121.223 -0.520 0.000 2.362 75 L HA 0.776 5.113 4.340 -0.005 0.000 0.275 75 L C 0.900 177.600 176.870 -0.284 0.000 0.998 75 L CA -0.799 53.829 54.840 -0.352 0.000 0.820 75 L CB 1.953 43.841 42.059 -0.285 0.000 1.270 75 L HN 0.287 nan 8.230 nan 0.000 0.415 76 A N 2.417 125.108 122.820 -0.215 0.000 2.540 76 A HA 0.298 4.615 4.320 -0.005 0.000 0.239 76 A C 0.424 177.973 177.584 -0.059 0.000 1.061 76 A CA 0.423 52.287 52.037 -0.288 0.000 0.758 76 A CB -0.501 18.378 19.000 -0.203 0.000 0.991 76 A HN 0.809 nan 8.150 nan 0.000 0.502 77 F N 0.238 120.091 119.950 -0.161 0.000 2.666 77 F HA -0.216 4.308 4.527 -0.004 0.000 0.458 77 F C 1.253 177.173 175.800 0.201 0.000 0.561 77 F CA 1.447 59.450 58.000 0.004 0.000 1.129 77 F CB -1.700 37.349 39.000 0.083 0.000 1.751 77 F HN 0.629 nan 8.300 nan 0.000 0.275 78 S N -0.061 115.792 115.700 0.255 0.000 2.610 78 S HA 0.739 5.206 4.470 -0.005 0.000 0.273 78 S C -0.148 174.706 174.600 0.424 0.000 1.274 78 S CA 0.095 58.458 58.200 0.272 0.000 1.023 78 S CB 1.278 64.595 63.200 0.196 0.000 0.962 78 S HN 0.646 nan 8.310 nan 0.000 0.523 79 V N 2.134 122.257 119.914 0.348 0.000 3.102 79 V HA 0.698 4.815 4.120 -0.005 0.000 0.312 79 V C -0.271 175.963 176.094 0.233 0.000 1.135 79 V CA -1.349 61.116 62.300 0.274 0.000 1.022 79 V CB 1.340 33.164 31.823 0.003 0.000 1.056 79 V HN 0.919 nan 8.190 nan 0.000 0.436 80 R N 1.075 121.616 120.500 0.068 0.000 2.774 80 R HA 0.377 4.714 4.340 -0.005 0.000 0.269 80 R C -2.422 173.818 176.300 -0.099 0.000 1.068 80 R CA -1.305 54.734 56.100 -0.101 0.000 1.180 80 R CB 0.046 30.266 30.300 -0.133 0.000 1.077 80 R HN 0.550 nan 8.270 nan 0.000 0.513 81 P HA -0.033 nan 4.420 nan 0.000 0.266 81 P C 0.347 177.577 177.300 -0.116 0.000 1.195 81 P CA 0.937 63.910 63.100 -0.211 0.000 0.768 81 P CB 0.580 32.062 31.700 -0.364 0.000 0.838 82 G N 1.928 110.696 108.800 -0.053 0.000 2.176 82 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.253 82 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.253 82 G C 0.102 174.982 174.900 -0.033 0.000 0.979 82 G CA -0.434 44.640 45.100 -0.042 0.000 0.641 82 G HN 0.438 nan 8.290 nan 0.000 0.530 83 I N 1.443 121.995 120.570 -0.030 0.000 2.498 83 I HA 0.668 4.835 4.170 -0.005 0.000 0.301 83 I C 1.147 177.242 176.117 -0.037 0.000 0.984 83 I CA -0.784 60.488 61.300 -0.047 0.000 1.204 83 I CB 1.159 39.117 38.000 -0.070 0.000 1.362 83 I HN 0.339 nan 8.210 nan 0.000 0.471 84 A N 6.542 129.327 122.820 -0.057 0.000 2.531 84 A HA 0.249 4.566 4.320 -0.005 0.000 0.236 84 A C 0.253 177.792 177.584 -0.077 0.000 1.062 84 A CA -0.133 51.874 52.037 -0.050 0.000 0.760 84 A CB -0.239 18.725 19.000 -0.060 0.000 0.995 84 A HN 0.606 nan 8.150 nan 0.000 0.501 85 I N 3.839 124.388 120.570 -0.036 0.000 2.581 85 I HA 0.102 4.269 4.170 -0.005 0.000 0.285 85 I C -1.869 174.179 176.117 -0.116 0.000 1.129 85 I CA -1.156 60.107 61.300 -0.062 0.000 1.397 85 I CB 0.464 38.472 38.000 0.014 0.000 1.399 85 I HN 0.438 nan 8.210 nan 0.000 0.537 86 P HA 0.124 nan 4.420 nan 0.000 0.272 86 P C -2.034 175.224 177.300 -0.070 0.000 1.223 86 P CA -1.170 61.809 63.100 -0.200 0.000 0.784 86 P CB 0.179 31.619 31.700 -0.432 0.000 0.923 87 P HA -0.203 nan 4.420 nan 0.000 0.216 87 P C 1.433 178.736 177.300 0.005 0.000 1.154 87 P CA 1.790 64.895 63.100 0.009 0.000 0.865 87 P CB -0.101 31.617 31.700 0.030 0.000 0.789 88 S N -0.904 114.834 115.700 0.064 0.000 2.368 88 S HA -0.146 4.321 4.470 -0.005 0.000 0.225 88 S C 1.726 176.259 174.600 -0.111 0.000 1.030 88 S CA 1.014 59.230 58.200 0.027 0.000 0.999 88 S CB -1.038 62.346 63.200 0.306 0.000 0.844 88 S HN 0.067 nan 8.310 nan 0.000 0.459 89 L N 1.624 122.821 121.223 -0.042 0.000 2.109 89 L HA 0.124 4.461 4.340 -0.005 0.000 0.207 89 L C 1.856 178.474 176.870 -0.419 0.000 1.086 89 L CA 1.386 56.070 54.840 -0.260 0.000 0.760 89 L CB -0.652 41.253 42.059 -0.257 0.000 0.910 89 L HN 0.273 nan 8.230 nan 0.000 0.437 90 L N -0.349 120.750 121.223 -0.207 0.000 2.042 90 L HA -0.232 4.105 4.340 -0.005 0.000 0.210 90 L C 2.222 179.128 176.870 0.060 0.000 1.076 90 L CA 1.202 56.021 54.840 -0.035 0.000 0.749 90 L CB -0.686 41.399 42.059 0.044 0.000 0.893 90 L HN 0.368 nan 8.230 nan 0.000 0.432 91 N N -0.376 118.324 118.700 0.001 0.000 2.270 91 N HA -0.116 4.621 4.740 -0.005 0.000 0.181 91 N C 1.867 177.460 175.510 0.139 0.000 1.016 91 N CA 1.212 54.325 53.050 0.104 0.000 0.870 91 N CB -0.164 38.218 38.487 -0.174 0.000 0.979 91 N HN 0.313 nan 8.380 nan 0.000 0.431 92 M N -0.378 119.166 119.600 -0.093 0.000 2.108 92 M HA -0.180 4.297 4.480 -0.005 0.000 0.261 92 M C 1.559 177.937 176.300 0.129 0.000 1.066 92 M CA 1.302 56.645 55.300 0.073 0.000 1.107 92 M CB -0.346 32.234 32.600 -0.034 0.000 1.356 92 M HN 0.073 nan 8.290 nan 0.000 0.406 93 Y N 0.997 121.318 120.300 0.035 0.000 2.207 93 Y HA -0.197 4.351 4.550 -0.003 0.000 0.287 93 Y C 2.288 178.187 175.900 -0.002 0.000 1.156 93 Y CA 1.143 59.269 58.100 0.043 0.000 1.182 93 Y CB -0.896 37.668 38.460 0.174 0.000 0.979 93 Y HN 0.245 nan 8.280 nan 0.000 0.521 94 K N -0.288 120.261 120.400 0.248 0.000 2.057 94 K HA -0.210 4.107 4.320 -0.005 0.000 0.206 94 K C 2.033 178.673 176.600 0.067 0.000 1.050 94 K CA 1.528 57.901 56.287 0.144 0.000 0.935 94 K CB -0.137 32.441 32.500 0.130 0.000 0.715 94 K HN 0.096 nan 8.250 nan 0.000 0.439 95 E N 1.497 121.812 120.200 0.191 0.000 2.077 95 E HA -0.135 4.212 4.350 -0.005 0.000 0.193 95 E C 1.817 178.327 176.600 -0.150 0.000 0.989 95 E CA 1.057 57.498 56.400 0.069 0.000 0.800 95 E CB -0.202 29.532 29.700 0.056 0.000 0.746 95 E HN 0.180 nan 8.360 nan 0.000 0.452 96 L N 0.292 121.253 121.223 -0.436 0.000 2.012 96 L HA -0.184 4.153 4.340 -0.005 0.000 0.210 96 L C 2.665 179.147 176.870 -0.647 0.000 1.073 96 L CA 1.918 56.209 54.840 -0.914 0.000 0.748 96 L CB -0.423 40.554 42.059 -1.804 0.000 0.891 96 L HN 0.257 nan 8.230 nan 0.000 0.431 97 E N 0.044 120.041 120.200 -0.338 0.000 2.153 97 E HA -0.214 4.133 4.350 -0.005 0.000 0.194 97 E C 1.606 178.209 176.600 0.006 0.000 0.988 97 E CA 1.097 57.536 56.400 0.064 0.000 0.811 97 E CB 0.154 29.962 29.700 0.180 0.000 0.746 97 E HN 0.414 nan 8.360 nan 0.000 0.466 98 N N -0.706 117.961 118.700 -0.055 0.000 2.467 98 N HA -0.044 4.692 4.740 -0.005 0.000 0.184 98 N C 1.036 176.524 175.510 -0.037 0.000 1.106 98 N CA 1.377 54.401 53.050 -0.043 0.000 0.892 98 N CB 0.624 39.069 38.487 -0.069 0.000 0.969 98 N HN 0.363 nan 8.380 nan 0.000 0.454 99 T N -3.574 110.949 114.554 -0.052 0.000 3.105 99 T HA 0.274 4.621 4.350 -0.005 0.000 0.257 99 T C 0.568 175.272 174.700 0.007 0.000 0.949 99 T CA -0.190 61.896 62.100 -0.024 0.000 0.959 99 T CB 0.556 69.408 68.868 -0.027 0.000 1.205 99 T HN -0.203 nan 8.240 nan 0.000 0.496 100 I N 4.193 124.756 120.570 -0.013 0.000 2.352 100 I HA 0.390 4.557 4.170 -0.005 0.000 0.290 100 I C -2.569 173.626 176.117 0.130 0.000 1.036 100 I CA -2.766 58.581 61.300 0.078 0.000 1.336 100 I CB 0.712 38.766 38.000 0.090 0.000 1.407 100 I HN 0.050 nan 8.210 nan 0.000 0.497 101 P HA 0.121 nan 4.420 nan 0.000 0.261 101 P C 0.870 178.245 177.300 0.125 0.000 1.183 101 P CA 0.623 63.784 63.100 0.101 0.000 0.761 101 P CB 0.537 32.285 31.700 0.080 0.000 0.785 102 G N 2.436 111.301 108.800 0.107 0.000 2.205 102 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.261 102 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.261 102 G C 0.119 175.083 174.900 0.106 0.000 0.980 102 G CA -0.424 44.729 45.100 0.088 0.000 0.632 102 G HN 0.532 nan 8.290 nan 0.000 0.533 103 F N 3.316 123.276 119.950 0.017 0.000 2.529 103 F HA 0.519 5.043 4.527 -0.006 0.000 0.365 103 F C 1.034 176.821 175.800 -0.022 0.000 1.102 103 F CA 0.936 58.939 58.000 0.004 0.000 1.271 103 F CB 0.948 39.950 39.000 0.004 0.000 1.120 103 F HN 0.355 nan 8.300 nan 0.000 0.579 104 T N 3.147 117.446 114.554 -0.424 0.000 2.906 104 T HA 0.419 4.766 4.350 -0.005 0.000 0.295 104 T C -0.582 173.846 174.700 -0.452 0.000 1.075 104 T CA -1.262 60.688 62.100 -0.249 0.000 1.005 104 T CB 1.388 70.153 68.868 -0.171 0.000 1.136 104 T HN 0.719 nan 8.240 nan 0.000 0.498 105 R N 2.067 122.460 120.500 -0.178 0.000 2.473 105 R HA 0.320 4.657 4.340 -0.005 0.000 0.315 105 R C -2.495 173.613 176.300 -0.319 0.000 0.972 105 R CA -0.959 55.033 56.100 -0.179 0.000 1.047 105 R CB -0.780 29.504 30.300 -0.028 0.000 0.932 105 R HN 0.446 nan 8.270 nan 0.000 0.411 106 P HA 0.095 nan 4.420 nan 0.000 0.272 106 P C -0.672 176.507 177.300 -0.202 0.000 1.230 106 P CA -0.206 62.628 63.100 -0.444 0.000 0.788 106 P CB 0.567 31.823 31.700 -0.740 0.000 0.949 107 N N 0.772 119.438 118.700 -0.057 0.000 2.279 107 N HA 0.003 4.740 4.740 -0.005 0.000 0.226 107 N C -0.043 175.554 175.510 0.145 0.000 1.126 107 N CA -0.127 52.951 53.050 0.047 0.000 0.846 107 N CB -0.532 37.991 38.487 0.061 0.000 1.050 107 N HN 0.570 nan 8.380 nan 0.000 0.502 108 H N -4.535 114.582 119.070 0.079 0.000 2.981 108 H HA 0.475 5.028 4.556 -0.006 0.000 0.327 108 H C -0.791 174.664 175.328 0.212 0.000 1.342 108 H CA -0.713 55.398 56.048 0.105 0.000 1.123 108 H CB 0.966 30.769 29.762 0.067 0.000 1.851 108 H HN -0.064 nan 8.280 nan 0.000 0.531 109 G N 0.300 109.228 108.800 0.212 0.000 3.774 109 G HA2 0.097 4.054 3.960 -0.005 0.000 0.287 109 G HA3 0.097 4.054 3.960 -0.005 0.000 0.287 109 G C -1.031 174.013 174.900 0.240 0.000 1.030 109 G CA -0.135 45.052 45.100 0.145 0.000 0.824 109 G HN 0.445 nan 8.290 nan 0.000 0.518 110 Y N 1.459 121.966 120.300 0.346 0.000 2.425 110 Y HA 0.485 5.031 4.550 -0.006 0.000 0.347 110 Y C 0.677 176.668 175.900 0.151 0.000 0.976 110 Y CA -1.044 57.195 58.100 0.232 0.000 1.190 110 Y CB 0.911 39.453 38.460 0.136 0.000 1.136 110 Y HN -0.029 nan 8.280 nan 0.000 0.517 111 L N 5.436 126.455 121.223 -0.340 0.000 2.818 111 L HA 0.179 4.515 4.340 -0.005 0.000 0.243 111 L C 1.805 178.507 176.870 -0.281 0.000 1.185 111 L CA 0.095 54.671 54.840 -0.439 0.000 0.988 111 L CB 0.038 41.754 42.059 -0.571 0.000 1.292 111 L HN 0.673 nan 8.230 nan 0.000 0.519 112 E N 1.445 121.350 120.200 -0.491 0.000 2.114 112 E HA -0.289 4.057 4.350 -0.005 0.000 0.199 112 E C 2.161 178.738 176.600 -0.038 0.000 1.008 112 E CA 1.988 58.248 56.400 -0.232 0.000 0.810 112 E CB 0.200 29.671 29.700 -0.381 0.000 0.739 112 E HN 0.548 nan 8.360 nan 0.000 0.456 113 S N -0.727 114.985 115.700 0.019 0.000 2.447 113 S HA -0.130 4.337 4.470 -0.005 0.000 0.233 113 S C 1.525 176.296 174.600 0.285 0.000 1.006 113 S CA 0.606 58.885 58.200 0.132 0.000 0.957 113 S CB -0.493 62.805 63.200 0.164 0.000 0.773 113 S HN 0.384 nan 8.310 nan 0.000 0.507 114 W N 2.239 123.580 121.300 0.069 0.000 2.379 114 W HA 0.281 4.938 4.660 -0.005 0.000 0.307 114 W C 3.056 179.600 176.519 0.041 0.000 1.200 114 W CA -0.098 57.280 57.345 0.054 0.000 1.297 114 W CB -1.468 28.094 29.460 0.170 0.000 1.140 114 W HN 0.433 nan 8.180 nan 0.000 0.507 115 A N 0.501 123.525 122.820 0.339 0.000 1.940 115 A HA -0.184 4.133 4.320 -0.005 0.000 0.219 115 A C 2.064 179.766 177.584 0.196 0.000 1.176 115 A CA 1.492 53.687 52.037 0.264 0.000 0.631 115 A CB -0.574 18.628 19.000 0.338 0.000 0.814 115 A HN 0.090 nan 8.150 nan 0.000 0.446 116 R N -0.169 120.416 120.500 0.143 0.000 2.285 116 R HA -0.034 4.303 4.340 -0.005 0.000 0.213 116 R C 1.248 177.589 176.300 0.068 0.000 1.068 116 R CA 0.984 57.136 56.100 0.087 0.000 1.004 116 R CB -0.418 29.898 30.300 0.026 0.000 0.873 116 R HN 0.739 nan 8.270 nan 0.000 0.467 117 Q N -0.815 119.021 119.800 0.060 0.000 2.280 117 Q HA 0.179 4.516 4.340 -0.005 0.000 0.201 117 Q C 0.409 176.400 176.000 -0.016 0.000 0.890 117 Q CA 0.403 56.204 55.803 -0.002 0.000 0.947 117 Q CB 0.990 29.687 28.738 -0.068 0.000 1.081 117 Q HN 0.471 nan 8.270 nan 0.000 0.502 118 G N 0.153 108.973 108.800 0.033 0.000 2.184 118 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.206 118 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.206 118 G C 0.001 174.915 174.900 0.023 0.000 0.995 118 G CA -0.326 44.789 45.100 0.024 0.000 0.651 118 G HN 0.171 nan 8.290 nan 0.000 0.511 119 V N 1.984 121.931 119.914 0.054 0.000 2.372 119 V HA 0.512 4.629 4.120 -0.005 0.000 0.261 119 V C 0.713 176.885 176.094 0.130 0.000 1.055 119 V CA -0.563 61.795 62.300 0.097 0.000 0.930 119 V CB 1.229 33.165 31.823 0.187 0.000 1.031 119 V HN 0.399 nan 8.190 nan 0.000 0.479 120 L N 7.161 128.418 121.223 0.058 0.000 2.385 120 L HA 0.304 4.641 4.340 -0.005 0.000 0.281 120 L C -0.022 176.847 176.870 -0.001 0.000 1.106 120 L CA 0.585 55.433 54.840 0.013 0.000 0.856 120 L CB 0.230 42.282 42.059 -0.011 0.000 1.186 120 L HN 0.536 nan 8.230 nan 0.000 0.453 121 L N 6.867 128.090 121.223 0.000 0.000 2.407 121 L HA 0.296 4.633 4.340 -0.005 0.000 0.261 121 L C -0.684 176.117 176.870 -0.115 0.000 1.108 121 L CA -0.412 54.447 54.840 0.031 0.000 0.995 121 L CB 0.625 42.749 42.059 0.109 0.000 1.349 121 L HN 0.485 nan 8.230 nan 0.000 0.423 122 L N 2.963 124.111 121.223 -0.124 0.000 2.276 122 L HA 0.436 4.773 4.340 -0.005 0.000 0.286 122 L C 0.023 176.806 176.870 -0.144 0.000 1.024 122 L CA -0.078 54.650 54.840 -0.188 0.000 0.826 122 L CB 0.650 42.604 42.059 -0.176 0.000 1.211 122 L HN 0.315 nan 8.230 nan 0.000 0.422 123 N N 1.876 120.454 118.700 -0.202 0.000 2.508 123 N HA 0.132 4.869 4.740 -0.005 0.000 0.264 123 N C 1.081 176.534 175.510 -0.094 0.000 1.216 123 N CA 0.640 53.569 53.050 -0.203 0.000 0.943 123 N CB 1.505 39.813 38.487 -0.299 0.000 1.113 123 N HN 0.740 nan 8.380 nan 0.000 0.447 124 T N -2.421 112.123 114.554 -0.017 0.000 3.067 124 T HA 0.091 4.438 4.350 -0.005 0.000 0.261 124 T C 0.778 175.552 174.700 0.124 0.000 1.110 124 T CA 0.306 62.465 62.100 0.099 0.000 1.113 124 T CB 0.117 69.120 68.868 0.226 0.000 0.917 124 T HN 0.133 nan 8.240 nan 0.000 0.499 125 V N 1.767 121.682 119.914 0.002 0.000 2.495 125 V HA 0.441 4.558 4.120 -0.005 0.000 0.298 125 V C 0.562 176.401 176.094 -0.425 0.000 1.031 125 V CA -0.763 61.508 62.300 -0.048 0.000 0.871 125 V CB 1.849 33.709 31.823 0.061 0.000 0.988 125 V HN 0.335 nan 8.190 nan 0.000 0.432 126 L N 3.580 124.124 121.223 -1.131 0.000 2.693 126 L HA 0.253 4.590 4.340 -0.005 0.000 0.235 126 L C 0.724 177.080 176.870 -0.858 0.000 1.127 126 L CA 0.326 54.464 54.840 -1.171 0.000 0.914 126 L CB 0.504 41.519 42.059 -1.739 0.000 1.193 126 L HN 0.869 nan 8.230 nan 0.000 0.502 127 T N -3.166 111.088 114.554 -0.500 0.000 2.864 127 T HA 0.683 5.030 4.350 -0.005 0.000 0.299 127 T C -0.877 173.824 174.700 0.002 0.000 1.166 127 T CA -0.753 61.318 62.100 -0.048 0.000 1.007 127 T CB 2.873 71.943 68.868 0.338 0.000 1.219 127 T HN -0.215 nan 8.240 nan 0.000 0.506 128 V N 0.222 120.066 119.914 -0.117 0.000 3.077 128 V HA 0.577 4.693 4.120 -0.005 0.000 0.299 128 V C -1.211 174.657 176.094 -0.377 0.000 1.276 128 V CA -1.095 61.021 62.300 -0.307 0.000 0.993 128 V CB 2.335 34.089 31.823 -0.114 0.000 1.076 128 V HN 1.034 nan 8.190 nan 0.000 0.434 129 R N 3.354 123.561 120.500 -0.488 0.000 2.543 129 R HA 0.623 4.960 4.340 -0.005 0.000 0.277 129 R C 0.401 176.598 176.300 -0.172 0.000 1.074 129 R CA 0.328 56.244 56.100 -0.306 0.000 1.076 129 R CB 1.000 31.159 30.300 -0.234 0.000 0.993 129 R HN 1.010 nan 8.270 nan 0.000 0.459 130 A N 1.954 124.654 122.820 -0.200 0.000 2.580 130 A HA 0.252 4.569 4.320 -0.005 0.000 0.244 130 A C 1.430 179.013 177.584 -0.002 0.000 1.045 130 A CA 0.904 52.926 52.037 -0.024 0.000 0.761 130 A CB -0.608 18.311 19.000 -0.134 0.000 0.962 130 A HN 0.984 nan 8.150 nan 0.000 0.512 131 G N 1.275 110.116 108.800 0.068 0.000 2.184 131 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.264 131 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.264 131 G C 0.103 174.694 174.900 -0.515 0.000 0.975 131 G CA 0.636 45.639 45.100 -0.162 0.000 0.642 131 G HN 0.988 nan 8.290 nan 0.000 0.536 132 Q N 0.256 119.783 119.800 -0.455 0.000 2.674 132 Q HA 0.665 5.002 4.340 -0.005 0.000 0.249 132 Q C 0.340 176.157 176.000 -0.305 0.000 1.011 132 Q CA 0.185 55.786 55.803 -0.337 0.000 0.734 132 Q CB 1.141 29.773 28.738 -0.177 0.000 1.201 132 Q HN 0.908 nan 8.270 nan 0.000 0.498 133 A N 2.125 124.735 122.820 -0.350 0.000 2.540 133 A HA 0.104 4.421 4.320 -0.005 0.000 0.239 133 A C 0.422 177.927 177.584 -0.132 0.000 1.061 133 A CA 0.467 52.373 52.037 -0.218 0.000 0.758 133 A CB -0.176 18.740 19.000 -0.141 0.000 0.991 133 A HN 0.828 nan 8.150 nan 0.000 0.502 134 H N 0.809 119.859 119.070 -0.034 0.000 3.211 134 H HA -0.208 4.340 4.556 -0.014 0.000 0.240 134 H C 1.630 176.960 175.328 0.004 0.000 1.148 134 H CA 1.235 57.270 56.048 -0.021 0.000 1.160 134 H CB -2.009 27.736 29.762 -0.029 0.000 1.232 134 H HN 0.970 nan 8.280 nan 0.000 0.321 135 S N -0.585 115.133 115.700 0.030 0.000 2.474 135 S HA -0.092 4.375 4.470 -0.005 0.000 0.235 135 S C 1.185 175.899 174.600 0.189 0.000 0.997 135 S CA 1.233 59.458 58.200 0.042 0.000 0.949 135 S CB -0.237 62.918 63.200 -0.074 0.000 0.766 135 S HN 0.740 nan 8.310 nan 0.000 0.517 136 H N -0.091 119.034 119.070 0.091 0.000 2.486 136 H HA 0.526 5.079 4.556 -0.004 0.000 0.284 136 H C 1.714 177.153 175.328 0.185 0.000 1.103 136 H CA 0.007 56.137 56.048 0.137 0.000 1.089 136 H CB 0.365 30.253 29.762 0.210 0.000 1.603 136 H HN 0.519 nan 8.280 nan 0.000 0.557 137 A N 0.762 123.740 122.820 0.263 0.000 2.168 137 A HA -0.091 4.226 4.320 -0.005 0.000 0.215 137 A C 1.984 179.669 177.584 0.168 0.000 1.152 137 A CA 1.176 53.346 52.037 0.223 0.000 0.716 137 A CB -0.104 19.008 19.000 0.186 0.000 0.794 137 A HN 0.367 nan 8.150 nan 0.000 0.465 138 S N -0.939 114.839 115.700 0.130 0.000 2.575 138 S HA 0.484 4.951 4.470 -0.005 0.000 0.237 138 S C 0.617 175.239 174.600 0.037 0.000 0.975 138 S CA -0.560 57.685 58.200 0.076 0.000 0.960 138 S CB -0.496 62.735 63.200 0.051 0.000 0.822 138 S HN 0.352 nan 8.310 nan 0.000 0.472 139 L N 0.300 121.540 121.223 0.028 0.000 2.895 139 L HA 0.499 4.836 4.340 -0.005 0.000 0.168 139 L C 1.918 178.749 176.870 -0.065 0.000 1.252 139 L CA -0.162 54.623 54.840 -0.091 0.000 1.305 139 L CB -0.392 41.517 42.059 -0.250 0.000 2.208 139 L HN 0.349 nan 8.230 nan 0.000 0.503 140 G N -2.356 106.336 108.800 -0.179 0.000 3.284 140 G HA2 0.004 3.961 3.960 -0.005 0.000 0.236 140 G HA3 0.004 3.961 3.960 -0.005 0.000 0.236 140 G C 0.746 175.720 174.900 0.123 0.000 1.158 140 G CA -0.360 44.735 45.100 -0.008 0.000 0.774 140 G HN 0.590 nan 8.290 nan 0.000 0.545 141 W N 0.675 122.077 121.300 0.169 0.000 2.418 141 W HA 0.052 4.706 4.660 -0.009 0.000 0.292 141 W C 2.275 178.961 176.519 0.277 0.000 1.213 141 W CA 0.331 57.825 57.345 0.249 0.000 1.283 141 W CB 0.389 29.946 29.460 0.162 0.000 1.119 141 W HN 0.149 nan 8.180 nan 0.000 0.542 142 E N -0.116 120.330 120.200 0.410 0.000 2.153 142 E HA -0.146 4.201 4.350 -0.005 0.000 0.194 142 E C 1.933 178.666 176.600 0.222 0.000 0.988 142 E CA 1.709 58.283 56.400 0.290 0.000 0.811 142 E CB -0.729 29.102 29.700 0.218 0.000 0.746 142 E HN 0.254 nan 8.360 nan 0.000 0.466 143 T N 1.268 115.932 114.554 0.183 0.000 2.746 143 T HA -0.144 4.203 4.350 -0.005 0.000 0.267 143 T C 1.569 176.405 174.700 0.226 0.000 1.039 143 T CA 1.091 63.227 62.100 0.060 0.000 1.142 143 T CB -0.407 68.313 68.868 -0.247 0.000 0.866 143 T HN 0.150 nan 8.240 nan 0.000 0.444 144 F N 2.723 122.858 119.950 0.309 0.000 2.102 144 F HA -0.158 4.365 4.527 -0.006 0.000 0.298 144 F C 2.586 178.572 175.800 0.310 0.000 1.105 144 F CA 1.819 60.066 58.000 0.410 0.000 1.239 144 F CB -0.918 38.465 39.000 0.638 0.000 0.991 144 F HN 0.228 nan 8.300 nan 0.000 0.474 145 T N -2.967 111.711 114.554 0.206 0.000 3.023 145 T HA -0.081 4.266 4.350 -0.005 0.000 0.266 145 T C 1.579 176.283 174.700 0.008 0.000 1.093 145 T CA 1.019 63.127 62.100 0.014 0.000 1.129 145 T CB -0.537 68.425 68.868 0.158 0.000 0.899 145 T HN 0.169 nan 8.240 nan 0.000 0.491 146 D N 1.707 122.135 120.400 0.047 0.000 2.123 146 D HA -0.060 4.577 4.640 -0.005 0.000 0.196 146 D C 2.064 178.365 176.300 0.003 0.000 0.992 146 D CA 1.206 55.217 54.000 0.018 0.000 0.833 146 D CB -0.229 40.581 40.800 0.016 0.000 0.954 146 D HN 0.365 nan 8.370 nan 0.000 0.455 147 K N 0.811 121.208 120.400 -0.005 0.000 2.057 147 K HA -0.071 4.246 4.320 -0.005 0.000 0.207 147 K C 1.933 178.525 176.600 -0.013 0.000 1.049 147 K CA 0.689 56.976 56.287 -0.001 0.000 0.931 147 K CB -0.520 31.995 32.500 0.025 0.000 0.714 147 K HN -0.050 nan 8.250 nan 0.000 0.440 148 V N 1.088 120.930 119.914 -0.120 0.000 2.282 148 V HA -0.273 3.844 4.120 -0.005 0.000 0.249 148 V C 2.281 178.459 176.094 0.140 0.000 1.057 148 V CA 2.140 64.434 62.300 -0.009 0.000 1.032 148 V CB -0.404 31.337 31.823 -0.138 0.000 0.645 148 V HN 0.309 nan 8.190 nan 0.000 0.447 149 I N -0.291 120.329 120.570 0.083 0.000 2.252 149 I HA -0.215 3.952 4.170 -0.005 0.000 0.245 149 I C 2.714 178.881 176.117 0.085 0.000 1.102 149 I CA 1.664 63.032 61.300 0.112 0.000 1.385 149 I CB -0.450 37.575 38.000 0.042 0.000 1.064 149 I HN 0.323 nan 8.210 nan 0.000 0.414 150 S N 1.085 116.817 115.700 0.054 0.000 2.370 150 S HA -0.161 4.306 4.470 -0.005 0.000 0.226 150 S C 2.061 176.729 174.600 0.113 0.000 1.033 150 S CA 1.431 59.662 58.200 0.051 0.000 1.011 150 S CB -0.279 62.944 63.200 0.038 0.000 0.852 150 S HN 0.333 nan 8.310 nan 0.000 0.457 151 L N 0.646 121.973 121.223 0.174 0.000 2.093 151 L HA -0.017 4.320 4.340 -0.005 0.000 0.208 151 L C 2.303 179.348 176.870 0.291 0.000 1.085 151 L CA 1.018 56.025 54.840 0.278 0.000 0.755 151 L CB -0.456 41.764 42.059 0.268 0.000 0.904 151 L HN 0.364 nan 8.230 nan 0.000 0.435 152 I N -0.104 120.620 120.570 0.257 0.000 2.252 152 I HA -0.292 3.875 4.170 -0.005 0.000 0.245 152 I C 2.284 178.511 176.117 0.184 0.000 1.102 152 I CA 1.306 62.740 61.300 0.223 0.000 1.385 152 I CB -0.421 37.743 38.000 0.273 0.000 1.064 152 I HN 0.324 nan 8.210 nan 0.000 0.414 153 N N 0.870 119.648 118.700 0.130 0.000 2.094 153 N HA -0.244 4.493 4.740 -0.005 0.000 0.191 153 N C 1.874 177.533 175.510 0.247 0.000 1.023 153 N CA 1.745 54.862 53.050 0.111 0.000 0.857 153 N CB 0.016 38.508 38.487 0.008 0.000 1.013 153 N HN 0.385 nan 8.380 nan 0.000 0.426 154 Q N -2.015 117.868 119.800 0.138 0.000 2.165 154 Q HA 0.017 4.354 4.340 -0.005 0.000 0.197 154 Q C 1.334 177.302 176.000 -0.055 0.000 0.952 154 Q CA 0.970 56.780 55.803 0.011 0.000 0.848 154 Q CB 0.113 28.799 28.738 -0.087 0.000 0.931 154 Q HN 0.598 nan 8.270 nan 0.000 0.470 155 H N -0.712 118.411 119.070 0.087 0.000 2.562 155 H HA 0.157 4.710 4.556 -0.005 0.000 0.267 155 H C 0.096 175.461 175.328 0.061 0.000 0.959 155 H CA 0.155 56.231 56.048 0.048 0.000 1.204 155 H CB 0.616 30.379 29.762 0.002 0.000 1.430 155 H HN -0.148 nan 8.280 nan 0.000 0.545 156 R N 0.707 121.351 120.500 0.240 0.000 2.782 156 R HA 0.369 4.706 4.340 -0.005 0.000 0.258 156 R C -0.364 176.128 176.300 0.320 0.000 1.055 156 R CA -0.519 55.722 56.100 0.235 0.000 1.065 156 R CB 1.216 31.638 30.300 0.204 0.000 1.172 156 R HN 0.176 nan 8.270 nan 0.000 0.510 157 E N -0.418 119.910 120.200 0.214 0.000 2.272 157 E HA 0.329 4.676 4.350 -0.005 0.000 0.269 157 E C 0.110 176.769 176.600 0.099 0.000 0.877 157 E CA -0.437 55.979 56.400 0.027 0.000 0.755 157 E CB 2.115 31.803 29.700 -0.021 0.000 1.192 157 E HN 0.769 nan 8.360 nan 0.000 0.422 158 G N 1.505 110.340 108.800 0.059 0.000 2.160 158 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.251 158 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.251 158 G C 0.230 175.433 174.900 0.505 0.000 1.008 158 G CA 0.308 45.598 45.100 0.317 0.000 0.724 158 G HN 0.310 nan 8.290 nan 0.000 0.514 159 V N 0.290 120.545 119.914 0.568 0.000 2.583 159 V HA 0.420 4.536 4.120 -0.005 0.000 0.287 159 V C 1.075 177.193 176.094 0.041 0.000 1.051 159 V CA -0.530 61.879 62.300 0.181 0.000 1.010 159 V CB 1.797 33.543 31.823 -0.128 0.000 0.988 159 V HN 0.245 nan 8.190 nan 0.000 0.478 160 V N 5.636 125.480 119.914 -0.117 0.000 2.406 160 V HA 0.371 4.488 4.120 -0.005 0.000 0.272 160 V C -0.367 175.554 176.094 -0.288 0.000 1.043 160 V CA -0.199 62.001 62.300 -0.168 0.000 0.915 160 V CB 0.694 32.476 31.823 -0.067 0.000 0.988 160 V HN 0.599 nan 8.190 nan 0.000 0.466 161 F N 5.072 124.891 119.950 -0.219 0.000 2.427 161 F HA 0.568 5.092 4.527 -0.006 0.000 0.346 161 F C 0.124 175.744 175.800 -0.300 0.000 1.120 161 F CA -0.684 57.181 58.000 -0.226 0.000 1.033 161 F CB 1.450 40.322 39.000 -0.213 0.000 1.126 161 F HN 0.214 nan 8.300 nan 0.000 0.462 162 L N 5.583 126.675 121.223 -0.219 0.000 2.264 162 L HA 0.435 4.772 4.340 -0.005 0.000 0.287 162 L C -0.819 175.750 176.870 -0.501 0.000 1.039 162 L CA -0.378 54.214 54.840 -0.415 0.000 0.829 162 L CB 0.739 42.435 42.059 -0.605 0.000 1.211 162 L HN 0.489 nan 8.230 nan 0.000 0.427 163 L N 3.312 124.420 121.223 -0.192 0.000 2.277 163 L HA 0.385 4.722 4.340 -0.005 0.000 0.284 163 L C -1.048 175.963 176.870 0.234 0.000 1.028 163 L CA -0.366 54.451 54.840 -0.038 0.000 0.835 163 L CB 0.933 42.998 42.059 0.010 0.000 1.215 163 L HN 0.528 nan 8.230 nan 0.000 0.425 164 W N 3.297 124.675 121.300 0.130 0.000 2.361 164 W HA 0.653 5.309 4.660 -0.007 0.000 0.314 164 W C 0.662 177.297 176.519 0.194 0.000 1.041 164 W CA -0.856 56.557 57.345 0.113 0.000 1.241 164 W CB 1.303 30.750 29.460 -0.023 0.000 1.279 164 W HN 0.663 nan 8.180 nan 0.000 0.436 165 G N 1.393 110.424 108.800 0.384 0.000 2.699 165 G HA2 -0.188 3.769 3.960 -0.005 0.000 0.686 165 G HA3 -0.188 3.769 3.960 -0.005 0.000 0.686 165 G C 0.658 175.687 174.900 0.215 0.000 1.301 165 G CA -0.359 44.922 45.100 0.301 0.000 0.816 165 G HN 0.319 nan 8.290 nan 0.000 0.595 166 S N -0.432 115.361 115.700 0.155 0.000 2.382 166 S HA -0.133 4.333 4.470 -0.005 0.000 0.228 166 S C 1.763 176.430 174.600 0.110 0.000 1.027 166 S CA 2.044 60.310 58.200 0.109 0.000 0.991 166 S CB -0.317 62.929 63.200 0.078 0.000 0.823 166 S HN 0.911 nan 8.310 nan 0.000 0.469 167 H N 1.724 120.835 119.070 0.068 0.000 2.293 167 H HA 0.021 4.575 4.556 -0.002 0.000 0.300 167 H C 2.133 177.501 175.328 0.065 0.000 1.082 167 H CA 1.725 57.807 56.048 0.056 0.000 1.308 167 H CB -0.485 29.311 29.762 0.057 0.000 1.375 167 H HN 0.317 nan 8.280 nan 0.000 0.495 168 A N 0.293 123.231 122.820 0.196 0.000 1.933 168 A HA -0.219 4.098 4.320 -0.005 0.000 0.218 168 A C 2.287 179.885 177.584 0.023 0.000 1.175 168 A CA 1.787 53.895 52.037 0.118 0.000 0.628 168 A CB -0.556 18.560 19.000 0.194 0.000 0.814 168 A HN 0.660 nan 8.150 nan 0.000 0.444 169 Q N -0.808 119.020 119.800 0.046 0.000 2.119 169 Q HA -0.175 4.162 4.340 -0.005 0.000 0.201 169 Q C 2.184 178.155 176.000 -0.048 0.000 0.972 169 Q CA 1.734 57.541 55.803 0.006 0.000 0.847 169 Q CB -0.147 28.615 28.738 0.041 0.000 0.903 169 Q HN 0.730 nan 8.270 nan 0.000 0.433 170 K N 1.033 121.391 120.400 -0.070 0.000 2.057 170 K HA -0.206 4.111 4.320 -0.005 0.000 0.206 170 K C 2.006 178.525 176.600 -0.134 0.000 1.050 170 K CA 1.256 57.481 56.287 -0.103 0.000 0.935 170 K CB 0.068 32.495 32.500 -0.120 0.000 0.715 170 K HN -0.152 nan 8.250 nan 0.000 0.439 171 K N -0.112 120.179 120.400 -0.182 0.000 2.113 171 K HA -0.116 4.201 4.320 -0.005 0.000 0.208 171 K C 1.415 177.941 176.600 -0.123 0.000 1.047 171 K CA 1.863 58.057 56.287 -0.155 0.000 0.928 171 K CB -0.355 32.059 32.500 -0.142 0.000 0.716 171 K HN 0.327 nan 8.250 nan 0.000 0.446 172 G N -1.701 107.021 108.800 -0.130 0.000 3.393 172 G HA2 0.269 4.226 3.960 -0.005 0.000 0.255 172 G HA3 0.269 4.226 3.960 -0.005 0.000 0.255 172 G C 1.044 175.825 174.900 -0.197 0.000 1.097 172 G CA 0.267 45.248 45.100 -0.197 0.000 0.780 172 G HN 0.304 nan 8.290 nan 0.000 0.540 173 A N 1.148 123.886 122.820 -0.137 0.000 2.070 173 A HA 0.050 4.367 4.320 -0.005 0.000 0.220 173 A C 2.037 179.550 177.584 -0.118 0.000 1.159 173 A CA 1.204 53.173 52.037 -0.114 0.000 0.656 173 A CB -0.341 18.610 19.000 -0.083 0.000 0.800 173 A HN 0.797 nan 8.150 nan 0.000 0.453 174 I N -3.442 117.051 120.570 -0.128 0.000 3.904 174 I HA 0.370 4.537 4.170 -0.005 0.000 0.333 174 I C -0.121 175.914 176.117 -0.137 0.000 1.361 174 I CA -0.548 60.687 61.300 -0.109 0.000 1.116 174 I CB -0.152 37.800 38.000 -0.081 0.000 1.028 174 I HN -0.027 nan 8.210 nan 0.000 0.398 175 I N 2.642 123.079 120.570 -0.221 0.000 2.752 175 I HA -0.057 4.110 4.170 -0.005 0.000 0.287 175 I C 0.615 176.647 176.117 -0.142 0.000 1.188 175 I CA 0.308 61.439 61.300 -0.282 0.000 1.427 175 I CB 0.153 37.787 38.000 -0.610 0.000 1.365 175 I HN 0.165 nan 8.210 nan 0.000 0.585 176 D N 6.519 126.902 120.400 -0.029 0.000 2.349 176 D HA -0.013 4.624 4.640 -0.005 0.000 0.266 176 D C 0.575 176.889 176.300 0.025 0.000 1.293 176 D CA 0.282 54.296 54.000 0.022 0.000 0.926 176 D CB 0.669 41.515 40.800 0.076 0.000 1.090 176 D HN 0.393 nan 8.370 nan 0.000 0.502 177 K N 2.623 123.011 120.400 -0.021 0.000 2.487 177 K HA -0.030 4.287 4.320 -0.005 0.000 0.192 177 K C 1.097 177.704 176.600 0.012 0.000 1.027 177 K CA 0.361 56.627 56.287 -0.034 0.000 1.054 177 K CB 0.535 32.996 32.500 -0.065 0.000 0.824 177 K HN 0.464 nan 8.250 nan 0.000 0.510 178 Q N -0.345 119.473 119.800 0.030 0.000 2.387 178 Q HA 0.100 4.437 4.340 -0.005 0.000 0.208 178 Q C 1.664 177.714 176.000 0.082 0.000 0.935 178 Q CA 0.523 56.368 55.803 0.069 0.000 0.891 178 Q CB 0.220 28.985 28.738 0.046 0.000 1.007 178 Q HN 0.076 nan 8.270 nan 0.000 0.548 179 R N -0.530 119.963 120.500 -0.012 0.000 2.153 179 R HA 0.075 4.412 4.340 -0.005 0.000 0.218 179 R C 0.176 176.318 176.300 -0.263 0.000 1.072 179 R CA 0.765 56.782 56.100 -0.137 0.000 0.990 179 R CB 0.129 30.272 30.300 -0.262 0.000 0.889 179 R HN 0.321 nan 8.270 nan 0.000 0.452 180 H N -2.440 116.691 119.070 0.102 0.000 2.771 180 H HA 0.306 4.859 4.556 -0.005 0.000 0.344 180 H C -1.057 174.176 175.328 -0.159 0.000 1.260 180 H CA -0.885 55.209 56.048 0.075 0.000 1.276 180 H CB 1.396 31.264 29.762 0.177 0.000 1.881 180 H HN -0.123 nan 8.280 nan 0.000 0.615 181 H N 0.268 119.121 119.070 -0.362 0.000 2.708 181 H HA 0.433 4.986 4.556 -0.005 0.000 0.320 181 H C -1.586 173.541 175.328 -0.335 0.000 0.991 181 H CA -0.564 55.035 56.048 -0.748 0.000 1.243 181 H CB 0.483 29.133 29.762 -1.854 0.000 1.446 181 H HN 0.233 nan 8.280 nan 0.000 0.502 182 V N 7.414 127.013 119.914 -0.525 0.000 2.384 182 V HA 0.309 4.426 4.120 -0.005 0.000 0.287 182 V C -0.291 175.534 176.094 -0.448 0.000 1.020 182 V CA -0.657 61.436 62.300 -0.346 0.000 0.850 182 V CB 1.240 32.916 31.823 -0.245 0.000 0.987 182 V HN 0.634 nan 8.190 nan 0.000 0.436 183 L N 5.599 126.577 121.223 -0.408 0.000 2.341 183 L HA 0.616 4.953 4.340 -0.005 0.000 0.278 183 L C -0.153 176.602 176.870 -0.192 0.000 1.005 183 L CA -0.591 53.978 54.840 -0.453 0.000 0.818 183 L CB 1.943 43.480 42.059 -0.870 0.000 1.259 183 L HN 0.534 nan 8.230 nan 0.000 0.418 184 K N 2.425 122.853 120.400 0.047 0.000 2.203 184 K HA 0.926 5.243 4.320 -0.005 0.000 0.251 184 K C -0.873 175.952 176.600 0.375 0.000 0.944 184 K CA -0.618 55.805 56.287 0.226 0.000 0.829 184 K CB 2.590 35.146 32.500 0.094 0.000 1.125 184 K HN 0.664 nan 8.250 nan 0.000 0.430 185 A N 2.537 125.577 122.820 0.366 0.000 2.601 185 A HA 0.575 4.892 4.320 -0.005 0.000 0.291 185 A C -2.961 174.716 177.584 0.154 0.000 1.075 185 A CA -1.455 50.664 52.037 0.136 0.000 0.671 185 A CB 1.205 20.091 19.000 -0.190 0.000 1.277 185 A HN 0.392 nan 8.150 nan 0.000 0.417 186 P HA 0.096 nan 4.420 nan 0.000 0.270 186 P C -0.549 176.783 177.300 0.054 0.000 1.227 186 P CA 0.086 63.233 63.100 0.078 0.000 0.788 186 P CB 0.237 31.953 31.700 0.026 0.000 0.926 187 H N 3.363 122.405 119.070 -0.046 0.000 2.629 187 H HA 0.088 4.643 4.556 -0.002 0.000 0.357 187 H C -1.538 173.483 175.328 -0.512 0.000 1.121 187 H CA -1.667 54.294 56.048 -0.145 0.000 1.406 187 H CB 0.897 30.668 29.762 0.015 0.000 1.456 187 H HN 0.260 nan 8.280 nan 0.000 0.579 188 P HA -0.071 nan 4.420 nan 0.000 0.245 188 P C 0.507 177.509 177.300 -0.496 0.000 1.212 188 P CA 0.168 62.450 63.100 -1.362 0.000 0.774 188 P CB 0.039 30.580 31.700 -1.931 0.000 0.999 189 S N 1.464 117.219 115.700 0.092 0.000 2.563 189 S HA 0.047 4.514 4.470 -0.005 0.000 0.284 189 S C -1.235 173.362 174.600 -0.006 0.000 1.331 189 S CA -0.667 57.602 58.200 0.114 0.000 1.047 189 S CB 0.113 63.402 63.200 0.148 0.000 0.859 189 S HN -0.089 nan 8.310 nan 0.000 0.514 190 P HA -0.092 nan 4.420 nan 0.000 0.218 190 P C 1.238 178.591 177.300 0.087 0.000 1.146 190 P CA 1.119 64.264 63.100 0.074 0.000 0.813 190 P CB -0.023 31.729 31.700 0.087 0.000 0.778 191 L N -1.272 119.982 121.223 0.053 0.000 2.275 191 L HA -0.076 4.261 4.340 -0.005 0.000 0.215 191 L C 1.671 178.570 176.870 0.048 0.000 1.119 191 L CA 1.866 56.734 54.840 0.047 0.000 0.790 191 L CB -0.565 41.506 42.059 0.021 0.000 0.919 191 L HN 0.179 nan 8.230 nan 0.000 0.443 192 S N -2.738 112.980 115.700 0.030 0.000 2.728 192 S HA 0.239 4.706 4.470 -0.005 0.000 0.257 192 S C 1.733 176.306 174.600 -0.044 0.000 1.060 192 S CA 0.214 58.426 58.200 0.019 0.000 1.126 192 S CB 0.501 63.719 63.200 0.031 0.000 1.099 192 S HN 0.147 nan 8.310 nan 0.000 0.617 193 A N 2.268 124.991 122.820 -0.161 0.000 1.978 193 A HA -0.108 4.209 4.320 -0.005 0.000 0.220 193 A C 1.800 179.132 177.584 -0.419 0.000 1.170 193 A CA 1.377 53.126 52.037 -0.480 0.000 0.636 193 A CB -0.954 17.536 19.000 -0.850 0.000 0.810 193 A HN 0.703 nan 8.150 nan 0.000 0.448 194 H N -0.896 118.173 119.070 -0.001 0.000 2.539 194 H HA 0.123 4.676 4.556 -0.006 0.000 0.267 194 H C 0.846 176.221 175.328 0.079 0.000 0.982 194 H CA 0.439 56.587 56.048 0.166 0.000 1.146 194 H CB 0.135 30.012 29.762 0.192 0.000 1.382 194 H HN 0.518 nan 8.280 nan 0.000 0.577 195 R N 0.051 120.614 120.500 0.106 0.000 2.426 195 R HA 0.173 4.510 4.340 -0.005 0.000 0.263 195 R C 0.868 177.185 176.300 0.027 0.000 0.961 195 R CA 0.380 56.521 56.100 0.069 0.000 1.086 195 R CB 0.821 31.154 30.300 0.055 0.000 1.186 195 R HN 0.309 nan 8.270 nan 0.000 0.537 196 G N -0.056 108.743 108.800 -0.001 0.000 2.425 196 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.177 196 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.177 196 G C 0.376 175.181 174.900 -0.158 0.000 0.999 196 G CA -0.401 44.668 45.100 -0.051 0.000 0.723 196 G HN 0.302 nan 8.290 nan 0.000 0.491 197 F N 1.709 121.442 119.950 -0.362 0.000 2.084 197 F HA 0.422 4.947 4.527 -0.003 0.000 0.296 197 F C 1.097 176.593 175.800 -0.507 0.000 1.111 197 F CA 0.331 57.975 58.000 -0.594 0.000 1.224 197 F CB -0.156 38.342 39.000 -0.837 0.000 0.991 197 F HN -0.015 nan 8.300 nan 0.000 0.471 198 F N 1.383 121.161 119.950 -0.286 0.000 2.578 198 F HA 0.360 4.885 4.527 -0.005 0.000 0.381 198 F C 1.455 177.074 175.800 -0.302 0.000 1.069 198 F CA 0.331 58.137 58.000 -0.323 0.000 1.231 198 F CB -0.071 38.823 39.000 -0.176 0.000 1.086 198 F HN 0.332 nan 8.300 nan 0.000 0.564 199 G N 0.885 109.609 108.800 -0.126 0.000 2.213 199 G HA2 -0.345 3.612 3.960 -0.005 0.000 0.236 199 G HA3 -0.345 3.612 3.960 -0.005 0.000 0.236 199 G C 1.233 176.003 174.900 -0.217 0.000 0.991 199 G CA 0.100 45.122 45.100 -0.130 0.000 0.629 199 G HN 1.038 nan 8.290 nan 0.000 0.517 200 C N -0.250 118.795 119.300 -0.425 0.000 2.432 200 C HA 0.286 4.743 4.460 -0.005 0.000 0.280 200 C C 1.797 176.607 174.990 -0.301 0.000 1.353 200 C CA 1.211 59.938 59.018 -0.485 0.000 1.766 200 C CB -1.289 25.856 27.740 -0.991 0.000 1.924 200 C HN 1.139 nan 8.230 nan 0.000 0.509 201 N N -0.433 118.086 118.700 -0.302 0.000 2.714 201 N HA -0.246 4.491 4.740 -0.005 0.000 0.250 201 N C 0.311 175.793 175.510 -0.048 0.000 1.117 201 N CA 0.660 53.638 53.050 -0.120 0.000 0.719 201 N CB -1.081 37.385 38.487 -0.034 0.000 1.081 201 N HN 0.749 nan 8.380 nan 0.000 0.557 202 H N -0.764 118.085 119.070 -0.368 0.000 2.457 202 H HA -0.020 4.533 4.556 -0.005 0.000 0.294 202 H C 1.381 176.474 175.328 -0.392 0.000 1.064 202 H CA 1.438 57.263 56.048 -0.372 0.000 1.330 202 H CB -0.236 29.267 29.762 -0.431 0.000 1.395 202 H HN 0.404 nan 8.280 nan 0.000 0.541 203 F N -0.708 119.147 119.950 -0.158 0.000 2.163 203 F HA -0.110 4.414 4.527 -0.006 0.000 0.297 203 F C 2.547 178.354 175.800 0.013 0.000 1.094 203 F CA 0.566 58.324 58.000 -0.403 0.000 1.290 203 F CB -0.872 37.499 39.000 -1.049 0.000 1.017 203 F HN -0.082 nan 8.300 nan 0.000 0.483 204 V N 0.522 120.539 119.914 0.172 0.000 2.295 204 V HA -0.273 3.843 4.120 -0.005 0.000 0.246 204 V C 2.402 178.603 176.094 0.179 0.000 1.049 204 V CA 1.617 64.026 62.300 0.183 0.000 1.024 204 V CB -0.731 31.161 31.823 0.115 0.000 0.648 204 V HN 0.313 nan 8.190 nan 0.000 0.447 205 L N 0.050 121.357 121.223 0.139 0.000 2.079 205 L HA -0.180 4.157 4.340 -0.005 0.000 0.210 205 L C 2.718 179.714 176.870 0.210 0.000 1.081 205 L CA 1.530 56.465 54.840 0.158 0.000 0.752 205 L CB -0.824 41.312 42.059 0.128 0.000 0.896 205 L HN 0.374 nan 8.230 nan 0.000 0.433 206 A N 0.246 123.189 122.820 0.203 0.000 1.877 206 A HA -0.211 4.106 4.320 -0.005 0.000 0.216 206 A C 2.070 179.843 177.584 0.315 0.000 1.186 206 A CA 1.932 54.124 52.037 0.259 0.000 0.620 206 A CB -0.546 18.615 19.000 0.269 0.000 0.822 206 A HN 0.401 nan 8.150 nan 0.000 0.443 207 N N -0.112 118.780 118.700 0.321 0.000 2.166 207 N HA -0.146 4.591 4.740 -0.005 0.000 0.186 207 N C 1.913 177.536 175.510 0.190 0.000 1.019 207 N CA 1.570 54.770 53.050 0.249 0.000 0.856 207 N CB -0.459 38.188 38.487 0.266 0.000 0.993 207 N HN 0.668 nan 8.380 nan 0.000 0.426 208 Q N -0.648 119.264 119.800 0.186 0.000 2.084 208 Q HA -0.151 4.186 4.340 -0.005 0.000 0.202 208 Q C 1.922 178.006 176.000 0.139 0.000 0.978 208 Q CA 0.895 56.776 55.803 0.131 0.000 0.844 208 Q CB -0.227 28.581 28.738 0.117 0.000 0.898 208 Q HN 0.557 nan 8.270 nan 0.000 0.426 209 W N 1.575 122.879 121.300 0.007 0.000 2.335 209 W HA -0.208 4.450 4.660 -0.004 0.000 0.311 209 W C 1.411 178.011 176.519 0.135 0.000 1.213 209 W CA 1.196 58.534 57.345 -0.012 0.000 1.274 209 W CB -0.393 28.959 29.460 -0.179 0.000 1.148 209 W HN 0.157 nan 8.180 nan 0.000 0.498 210 L N 0.818 122.195 121.223 0.257 0.000 2.042 210 L HA -0.249 4.088 4.340 -0.005 0.000 0.210 210 L C 2.640 179.513 176.870 0.004 0.000 1.076 210 L CA 1.942 56.856 54.840 0.124 0.000 0.749 210 L CB -0.932 41.218 42.059 0.151 0.000 0.893 210 L HN -0.011 nan 8.230 nan 0.000 0.432 211 E N -0.382 119.821 120.200 0.004 0.000 2.038 211 E HA -0.302 4.045 4.350 -0.005 0.000 0.195 211 E C 2.210 178.728 176.600 -0.136 0.000 1.000 211 E CA 1.291 57.664 56.400 -0.045 0.000 0.803 211 E CB -0.107 29.583 29.700 -0.016 0.000 0.750 211 E HN 0.353 nan 8.360 nan 0.000 0.448 212 Q N -0.002 119.664 119.800 -0.223 0.000 2.197 212 Q HA -0.192 4.145 4.340 -0.005 0.000 0.211 212 Q C 1.060 176.678 176.000 -0.635 0.000 0.993 212 Q CA 1.673 57.218 55.803 -0.430 0.000 0.883 212 Q CB -0.210 28.180 28.738 -0.579 0.000 0.916 212 Q HN 0.457 nan 8.270 nan 0.000 0.418 213 H N -2.113 116.740 119.070 -0.363 0.000 2.519 213 H HA 0.381 4.934 4.556 -0.005 0.000 0.289 213 H C 0.942 176.156 175.328 -0.190 0.000 1.040 213 H CA 0.415 56.268 56.048 -0.324 0.000 1.165 213 H CB 0.419 29.905 29.762 -0.460 0.000 1.462 213 H HN 0.352 nan 8.280 nan 0.000 0.555 214 G N 0.433 109.182 108.800 -0.086 0.000 2.162 214 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.260 214 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.260 214 G C 0.084 174.968 174.900 -0.027 0.000 0.976 214 G CA -0.018 45.051 45.100 -0.052 0.000 0.655 214 G HN 0.472 nan 8.290 nan 0.000 0.533 215 E N 1.127 121.317 120.200 -0.017 0.000 2.242 215 E HA 0.466 4.812 4.350 -0.005 0.000 0.275 215 E C 0.772 177.367 176.600 -0.007 0.000 1.002 215 E CA 0.018 56.416 56.400 -0.005 0.000 0.841 215 E CB 0.963 30.671 29.700 0.013 0.000 1.109 215 E HN 0.390 nan 8.360 nan 0.000 0.394 216 T N 0.157 114.704 114.554 -0.012 0.000 2.918 216 T HA 0.216 4.563 4.350 -0.005 0.000 0.302 216 T C -2.115 172.571 174.700 -0.023 0.000 1.045 216 T CA -1.531 60.558 62.100 -0.017 0.000 1.114 216 T CB 0.657 69.510 68.868 -0.024 0.000 0.965 216 T HN 0.188 nan 8.240 nan 0.000 0.540 217 P HA 0.261 nan 4.420 nan 0.000 0.274 217 P C -0.242 176.973 177.300 -0.141 0.000 1.246 217 P CA -0.721 62.359 63.100 -0.034 0.000 0.795 217 P CB 0.471 32.178 31.700 0.012 0.000 1.006 218 I N 1.420 121.813 120.570 -0.295 0.000 2.441 218 I HA 0.087 4.253 4.170 -0.005 0.000 0.287 218 I C 0.843 176.585 176.117 -0.625 0.000 1.049 218 I CA -0.173 60.741 61.300 -0.643 0.000 1.381 218 I CB -0.337 36.827 38.000 -1.394 0.000 1.409 218 I HN 0.342 nan 8.210 nan 0.000 0.523 219 D N 5.759 125.921 120.400 -0.397 0.000 2.393 219 D HA 0.047 4.683 4.640 -0.005 0.000 0.232 219 D C 0.491 176.692 176.300 -0.165 0.000 1.192 219 D CA -0.173 53.724 54.000 -0.172 0.000 0.882 219 D CB 0.271 41.050 40.800 -0.035 0.000 1.038 219 D HN 0.388 nan 8.370 nan 0.000 0.499 220 W N 2.845 124.173 121.300 0.047 0.000 3.077 220 W HA 0.108 4.765 4.660 -0.005 0.000 0.245 220 W C 0.994 177.862 176.519 0.580 0.000 1.316 220 W CA -0.729 56.612 57.345 -0.007 0.000 1.537 220 W CB -0.038 29.311 29.460 -0.184 0.000 1.131 220 W HN 0.309 nan 8.180 nan 0.000 0.695 221 M N 3.843 123.801 119.600 0.597 0.000 2.156 221 M HA 0.208 4.685 4.480 -0.005 0.000 0.345 221 M C -2.226 174.301 176.300 0.378 0.000 1.398 221 M CA -2.253 53.252 55.300 0.341 0.000 1.148 221 M CB 0.232 32.838 32.600 0.009 0.000 1.663 221 M HN -0.315 nan 8.290 nan 0.000 0.464 222 P HA 0.321 nan 4.420 nan 0.000 0.282 222 P C -1.374 176.135 177.300 0.349 0.000 1.249 222 P CA -0.442 62.864 63.100 0.342 0.000 0.806 222 P CB 0.946 32.716 31.700 0.116 0.000 0.984 223 V N 1.059 121.153 119.914 0.299 0.000 2.823 223 V HA 0.508 4.625 4.120 -0.005 0.000 0.312 223 V C -0.268 175.868 176.094 0.070 0.000 1.072 223 V CA -1.218 61.201 62.300 0.199 0.000 0.937 223 V CB 1.596 33.486 31.823 0.112 0.000 1.013 223 V HN 0.309 nan 8.190 nan 0.000 0.430 224 L N 3.521 124.645 121.223 -0.165 0.000 2.417 224 L HA 0.450 4.787 4.340 -0.005 0.000 0.268 224 L C -1.831 174.983 176.870 -0.094 0.000 1.158 224 L CA -1.359 53.349 54.840 -0.220 0.000 0.819 224 L CB 0.610 42.438 42.059 -0.384 0.000 1.112 224 L HN 0.549 nan 8.230 nan 0.000 0.458 225 P HA 0.084 nan 4.420 nan 0.000 0.267 225 P C -0.743 176.507 177.300 -0.083 0.000 1.200 225 P CA -0.118 62.941 63.100 -0.067 0.000 0.772 225 P CB 0.625 32.274 31.700 -0.084 0.000 0.855 226 A N 2.186 124.974 122.820 -0.054 0.000 2.257 226 A HA 0.290 4.607 4.320 -0.005 0.000 0.289 226 A C 0.106 177.661 177.584 -0.048 0.000 1.095 226 A CA -0.517 51.490 52.037 -0.049 0.000 0.836 226 A CB 0.227 19.208 19.000 -0.032 0.000 1.111 226 A HN 0.580 nan 8.150 nan 0.000 0.497 227 E N 0.037 120.211 120.200 -0.043 0.000 2.349 227 E HA 0.468 4.815 4.350 -0.005 0.000 0.265 227 E C -0.374 176.210 176.600 -0.027 0.000 1.064 227 E CA -0.164 56.214 56.400 -0.037 0.000 0.886 227 E CB 1.026 30.705 29.700 -0.035 0.000 1.036 227 E HN 0.583 nan 8.360 nan 0.000 0.413 228 S N 0.969 116.655 115.700 -0.023 0.000 2.759 228 S HA 0.274 4.741 4.470 -0.005 0.000 0.310 228 S C -0.259 174.332 174.600 -0.015 0.000 1.123 228 S CA -1.057 57.133 58.200 -0.017 0.000 0.959 228 S CB 1.176 64.368 63.200 -0.013 0.000 1.172 228 S HN 0.376 nan 8.310 nan 0.000 0.539 229 E N 0.000 120.193 120.200 -0.012 0.000 2.725 229 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 229 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 229 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 229 E HN 0.000 nan 8.360 nan 0.000 0.440