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 3ic6_1_A DATA FIRST_RESID 4 DATA SEQUENCE LKPALPDYLG NIRIILTRTS HPANIGSAAR AXKTXGLHRL TIVTPNLXAT DATA SEQUENCE PXTENPPVFN PDDVQSFALP EESFILASGA ADVLHNAEIV ATLDEALADT DATA SEQUENCE TIACALTSRR RXXTAPLQTP RDLVPELLQA ANRGEKVALV FGNETFGLSI DATA SEQUENCE EEVRACNRLX TINGNPDYFS LNLAQAVQVV CYEIFSQTDS PXTHLQQXXH DATA SEQUENCE AATHEQIKGX LAHXESV 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.880 176.870 0.016 0.000 1.165 4 L CA 0.000 54.847 54.840 0.012 0.000 0.813 4 L CB 0.000 42.064 42.059 0.009 0.000 0.961 5 K N 2.067 122.478 120.400 0.018 0.000 2.235 5 K HA 0.624 4.944 4.320 -0.000 0.000 0.266 5 K C -2.488 174.126 176.600 0.023 0.000 0.980 5 K CA -1.309 54.993 56.287 0.025 0.000 0.849 5 K CB 1.485 34.001 32.500 0.026 0.000 1.098 5 K HN 0.385 nan 8.250 nan 0.000 0.445 6 P HA 0.270 nan 4.420 nan 0.000 0.292 6 P C -1.051 176.265 177.300 0.027 0.000 1.287 6 P CA -0.618 62.491 63.100 0.016 0.000 0.800 6 P CB 1.548 33.251 31.700 0.004 0.000 0.945 7 A N 3.368 126.192 122.820 0.006 0.000 2.366 7 A HA 0.331 4.651 4.320 -0.000 0.000 0.249 7 A C 0.301 177.885 177.584 -0.001 0.000 1.084 7 A CA -0.661 51.382 52.037 0.010 0.000 0.794 7 A CB -0.177 18.818 19.000 -0.008 0.000 1.034 7 A HN 0.638 nan 8.150 nan 0.000 0.491 8 L N 1.956 123.196 121.223 0.028 0.000 2.513 8 L HA 0.169 4.509 4.340 -0.000 0.000 0.272 8 L C -1.824 174.975 176.870 -0.119 0.000 1.187 8 L CA -1.078 53.769 54.840 0.011 0.000 0.895 8 L CB -0.163 41.945 42.059 0.082 0.000 1.147 8 L HN 0.469 nan 8.230 nan 0.000 0.483 9 P HA 0.012 nan 4.420 nan 0.000 0.265 9 P C -0.178 176.877 177.300 -0.409 0.000 1.193 9 P CA -0.155 62.636 63.100 -0.515 0.000 0.765 9 P CB 0.573 31.545 31.700 -1.213 0.000 0.823 10 D N 1.394 121.637 120.400 -0.263 0.000 2.178 10 D HA -0.192 4.448 4.640 -0.000 0.000 0.201 10 D C 1.626 177.895 176.300 -0.051 0.000 0.980 10 D CA 1.421 55.354 54.000 -0.111 0.000 0.842 10 D CB -0.868 39.907 40.800 -0.042 0.000 0.948 10 D HN 0.571 nan 8.370 nan 0.000 0.472 11 Y N 0.502 120.814 120.300 0.019 0.000 2.365 11 Y HA -0.108 4.441 4.550 -0.000 0.000 0.287 11 Y C 1.799 177.718 175.900 0.031 0.000 1.162 11 Y CA 0.437 58.548 58.100 0.019 0.000 1.260 11 Y CB -1.272 37.193 38.460 0.007 0.000 0.976 11 Y HN 0.007 nan 8.280 nan 0.000 0.548 12 L N 0.697 122.033 121.223 0.188 0.000 2.187 12 L HA -0.130 4.210 4.340 -0.000 0.000 0.213 12 L C 2.703 179.674 176.870 0.168 0.000 1.100 12 L CA 1.218 56.182 54.840 0.206 0.000 0.765 12 L CB -1.046 41.091 42.059 0.130 0.000 0.904 12 L HN 0.525 nan 8.230 nan 0.000 0.437 13 G N -0.385 108.489 108.800 0.124 0.000 2.535 13 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 13 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 13 G C 1.156 176.116 174.900 0.099 0.000 1.122 13 G CA 0.431 45.593 45.100 0.102 0.000 0.769 13 G HN 0.362 nan 8.290 nan 0.000 0.549 14 N N -0.055 118.715 118.700 0.116 0.000 2.270 14 N HA 0.193 4.933 4.740 -0.000 0.000 0.198 14 N C 0.128 175.689 175.510 0.085 0.000 1.117 14 N CA -0.035 53.071 53.050 0.092 0.000 0.845 14 N CB 0.706 39.247 38.487 0.090 0.000 0.980 14 N HN 0.276 nan 8.380 nan 0.000 0.486 15 I N 1.042 121.675 120.570 0.104 0.000 2.359 15 I HA 0.260 4.430 4.170 -0.000 0.000 0.294 15 I C 0.304 176.471 176.117 0.083 0.000 0.987 15 I CA -0.545 60.808 61.300 0.089 0.000 1.225 15 I CB 1.302 39.366 38.000 0.107 0.000 1.366 15 I HN -0.318 nan 8.210 nan 0.000 0.466 16 R N 5.298 125.839 120.500 0.067 0.000 2.514 16 R HA 0.608 4.947 4.340 -0.000 0.000 0.301 16 R C -1.171 175.178 176.300 0.082 0.000 0.962 16 R CA -0.970 55.169 56.100 0.065 0.000 0.882 16 R CB 2.032 32.359 30.300 0.044 0.000 1.143 16 R HN 0.417 nan 8.270 nan 0.000 0.452 17 I N 4.176 124.799 120.570 0.088 0.000 2.336 17 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 17 I C -0.217 175.965 176.117 0.108 0.000 0.991 17 I CA -0.044 61.336 61.300 0.133 0.000 1.227 17 I CB 1.330 39.386 38.000 0.094 0.000 1.366 17 I HN 0.399 nan 8.210 nan 0.000 0.466 18 I N 7.339 128.008 120.570 0.164 0.000 2.418 18 I HA 0.391 4.561 4.170 -0.000 0.000 0.287 18 I C -0.840 175.372 176.117 0.159 0.000 1.008 18 I CA -0.604 60.757 61.300 0.102 0.000 1.104 18 I CB 1.163 39.187 38.000 0.040 0.000 1.264 18 I HN 0.229 nan 8.210 nan 0.000 0.438 19 L N 5.774 127.037 121.223 0.068 0.000 2.313 19 L HA 0.545 4.885 4.340 -0.000 0.000 0.283 19 L C -0.243 176.624 176.870 -0.004 0.000 1.013 19 L CA -0.304 54.570 54.840 0.056 0.000 0.816 19 L CB 2.001 44.051 42.059 -0.015 0.000 1.236 19 L HN 0.518 nan 8.230 nan 0.000 0.419 20 T N 2.705 117.269 114.554 0.017 0.000 2.812 20 T HA 0.357 4.707 4.350 -0.000 0.000 0.282 20 T C 0.063 174.754 174.700 -0.016 0.000 0.990 20 T CA -0.487 61.599 62.100 -0.023 0.000 0.960 20 T CB 1.134 70.001 68.868 -0.002 0.000 0.948 20 T HN 0.591 nan 8.240 nan 0.000 0.438 21 R N 1.366 121.831 120.500 -0.058 0.000 3.416 21 R HA -0.125 4.215 4.340 -0.000 0.000 0.263 21 R C -0.344 175.959 176.300 0.006 0.000 1.053 21 R CA 0.286 56.371 56.100 -0.026 0.000 0.705 21 R CB -2.229 28.084 30.300 0.022 0.000 1.124 21 R HN 0.611 nan 8.270 nan 0.000 0.444 22 T N -0.460 114.082 114.554 -0.019 0.000 2.870 22 T HA 0.147 4.497 4.350 -0.000 0.000 0.300 22 T C 1.329 176.045 174.700 0.028 0.000 0.989 22 T CA -0.122 61.982 62.100 0.008 0.000 1.139 22 T CB 1.623 70.486 68.868 -0.009 0.000 0.920 22 T HN 0.160 nan 8.240 nan 0.000 0.537 23 S N 1.127 116.854 115.700 0.045 0.000 2.387 23 S HA -0.013 4.457 4.470 -0.000 0.000 0.221 23 S C 0.810 175.436 174.600 0.043 0.000 1.041 23 S CA 0.412 58.636 58.200 0.039 0.000 0.959 23 S CB -0.094 63.121 63.200 0.026 0.000 0.843 23 S HN 0.726 nan 8.310 nan 0.000 0.488 24 H N 2.489 121.554 119.070 -0.010 0.000 2.594 24 H HA 0.290 4.846 4.556 -0.000 0.000 0.304 24 H C -2.184 173.130 175.328 -0.023 0.000 1.068 24 H CA -2.298 53.740 56.048 -0.016 0.000 1.308 24 H CB 1.416 31.161 29.762 -0.028 0.000 1.409 24 H HN -0.010 nan 8.280 nan 0.000 0.460 25 P HA -0.152 nan 4.420 nan 0.000 0.216 25 P C 1.189 178.550 177.300 0.101 0.000 1.150 25 P CA 1.803 64.987 63.100 0.140 0.000 0.843 25 P CB 0.225 31.986 31.700 0.103 0.000 0.787 26 A N -0.104 122.826 122.820 0.184 0.000 1.908 26 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 26 A C 2.162 179.653 177.584 -0.155 0.000 1.181 26 A CA 1.917 53.897 52.037 -0.096 0.000 0.627 26 A CB -1.496 17.283 19.000 -0.368 0.000 0.818 26 A HN 0.134 nan 8.150 nan 0.000 0.445 27 N N 0.325 118.932 118.700 -0.155 0.000 2.205 27 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 27 N C 1.615 177.050 175.510 -0.124 0.000 1.015 27 N CA 1.488 54.455 53.050 -0.138 0.000 0.862 27 N CB -0.390 38.041 38.487 -0.092 0.000 0.986 27 N HN 0.549 nan 8.380 nan 0.000 0.429 28 I N 0.184 120.695 120.570 -0.099 0.000 2.202 28 I HA -0.133 4.037 4.170 -0.000 0.000 0.242 28 I C 2.438 178.460 176.117 -0.158 0.000 1.091 28 I CA 1.188 62.414 61.300 -0.124 0.000 1.368 28 I CB -1.328 36.604 38.000 -0.113 0.000 1.058 28 I HN 0.100 nan 8.210 nan 0.000 0.410 29 G N 0.898 109.603 108.800 -0.159 0.000 2.446 29 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.217 29 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.217 29 G C 1.804 176.624 174.900 -0.135 0.000 1.168 29 G CA 1.067 46.072 45.100 -0.158 0.000 0.771 29 G HN 0.383 nan 8.290 nan 0.000 0.551 30 S N 1.244 116.863 115.700 -0.135 0.000 2.370 30 S HA -0.081 4.389 4.470 -0.000 0.000 0.226 30 S C 2.798 177.314 174.600 -0.140 0.000 1.033 30 S CA 1.359 59.480 58.200 -0.132 0.000 1.011 30 S CB -0.513 62.602 63.200 -0.143 0.000 0.852 30 S HN 0.628 nan 8.310 nan 0.000 0.457 31 A N 1.886 124.610 122.820 -0.160 0.000 1.865 31 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 31 A C 2.425 179.921 177.584 -0.147 0.000 1.191 31 A CA 1.934 53.863 52.037 -0.180 0.000 0.623 31 A CB -1.342 17.537 19.000 -0.203 0.000 0.826 31 A HN 0.541 nan 8.150 nan 0.000 0.444 32 A N -0.582 122.158 122.820 -0.135 0.000 1.892 32 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 32 A C 2.295 179.815 177.584 -0.108 0.000 1.188 32 A CA 1.975 53.943 52.037 -0.115 0.000 0.631 32 A CB -0.570 18.358 19.000 -0.119 0.000 0.822 32 A HN 0.552 nan 8.150 nan 0.000 0.447 33 R N -0.244 120.194 120.500 -0.103 0.000 2.073 33 R HA -0.004 4.336 4.340 -0.000 0.000 0.234 33 R C 1.475 177.716 176.300 -0.098 0.000 1.134 33 R CA 0.879 56.925 56.100 -0.090 0.000 0.952 33 R CB -0.537 29.714 30.300 -0.081 0.000 0.850 33 R HN 0.545 nan 8.270 nan 0.000 0.433 40 L N 0.665 121.827 121.223 -0.102 0.000 2.317 40 L HA 0.597 4.937 4.340 -0.000 0.000 0.281 40 L C 0.752 177.500 176.870 -0.203 0.000 1.024 40 L CA -1.038 53.787 54.840 -0.025 0.000 0.810 40 L CB 1.577 43.651 42.059 0.025 0.000 1.240 40 L HN 0.142 nan 8.230 nan 0.000 0.427 41 H N 1.462 120.559 119.070 0.045 0.000 3.058 41 H HA 0.247 4.803 4.556 -0.000 0.000 0.266 41 H C -0.208 175.141 175.328 0.035 0.000 1.135 41 H CA -0.388 55.681 56.048 0.036 0.000 1.174 41 H CB 1.093 30.878 29.762 0.038 0.000 1.581 41 H HN 0.351 nan 8.280 nan 0.000 0.553 42 R N 1.825 122.404 120.500 0.132 0.000 2.247 42 R HA 0.268 4.608 4.340 -0.000 0.000 0.329 42 R C -0.667 175.669 176.300 0.060 0.000 1.014 42 R CA -0.734 55.422 56.100 0.093 0.000 0.907 42 R CB 1.071 31.424 30.300 0.088 0.000 1.146 42 R HN 0.066 nan 8.270 nan 0.000 0.499 43 L N 1.457 122.707 121.223 0.045 0.000 2.329 43 L HA 0.555 4.894 4.340 -0.000 0.000 0.279 43 L C -0.583 176.298 176.870 0.018 0.000 1.014 43 L CA 0.112 54.964 54.840 0.020 0.000 0.814 43 L CB 2.258 44.312 42.059 -0.009 0.000 1.257 43 L HN 0.425 nan 8.230 nan 0.000 0.424 44 T N 6.146 120.705 114.554 0.009 0.000 2.812 44 T HA 0.610 4.960 4.350 -0.000 0.000 0.282 44 T C -0.381 174.299 174.700 -0.033 0.000 0.990 44 T CA -0.126 61.970 62.100 -0.005 0.000 0.960 44 T CB 0.868 69.734 68.868 -0.003 0.000 0.948 44 T HN 0.425 nan 8.240 nan 0.000 0.438 45 I N 3.091 123.623 120.570 -0.064 0.000 2.354 45 I HA 0.509 4.679 4.170 -0.000 0.000 0.292 45 I C -0.545 175.444 176.117 -0.212 0.000 0.989 45 I CA -0.927 60.296 61.300 -0.128 0.000 1.188 45 I CB 1.644 39.562 38.000 -0.136 0.000 1.342 45 I HN 0.247 nan 8.210 nan 0.000 0.457 46 V N 4.258 124.031 119.914 -0.234 0.000 2.444 46 V HA 0.262 4.382 4.120 -0.000 0.000 0.294 46 V C 0.280 176.134 176.094 -0.399 0.000 1.022 46 V CA -0.675 61.462 62.300 -0.270 0.000 0.850 46 V CB 1.391 33.132 31.823 -0.136 0.000 0.992 46 V HN 0.907 nan 8.190 nan 0.000 0.426 47 T N 5.760 119.903 114.554 -0.684 0.000 3.433 47 T HA -0.110 4.240 4.350 -0.000 0.000 0.412 47 T C -2.023 172.344 174.700 -0.555 0.000 0.768 47 T CA 0.229 61.900 62.100 -0.716 0.000 2.077 47 T CB -1.198 67.556 68.868 -0.188 0.000 1.700 47 T HN 0.612 nan 8.240 nan 0.000 0.666 48 P HA 0.247 nan 4.420 nan 0.000 0.271 48 P C -0.250 176.972 177.300 -0.130 0.000 1.216 48 P CA -0.280 62.612 63.100 -0.347 0.000 0.771 48 P CB 0.399 31.895 31.700 -0.339 0.000 0.864 49 N N 2.574 121.267 118.700 -0.012 0.000 2.904 49 N HA 0.301 5.040 4.740 -0.000 0.000 0.257 49 N C 0.055 175.609 175.510 0.073 0.000 1.363 49 N CA -0.583 52.506 53.050 0.065 0.000 0.856 49 N CB 0.040 38.568 38.487 0.068 0.000 1.166 49 N HN 0.201 nan 8.380 nan 0.000 0.499 53 T N 0.221 114.722 114.554 -0.089 0.000 2.926 53 T HA 0.905 5.255 4.350 -0.000 0.000 0.289 53 T C -2.638 172.044 174.700 -0.031 0.000 1.054 53 T CA -1.926 60.117 62.100 -0.095 0.000 1.015 53 T CB 1.285 70.074 68.868 -0.130 0.000 1.167 53 T HN 0.376 nan 8.240 nan 0.000 0.526 57 E N 1.708 121.907 120.200 -0.003 0.000 2.130 57 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 57 E C 0.728 177.326 176.600 -0.002 0.000 0.998 57 E CA 1.207 57.605 56.400 -0.004 0.000 0.806 57 E CB -0.203 29.497 29.700 -0.001 0.000 0.738 57 E HN 0.672 nan 8.360 nan 0.000 0.459 58 N N 1.232 119.932 118.700 -0.000 0.000 2.851 58 N HA 0.224 4.964 4.740 -0.000 0.000 0.248 58 N C -2.855 172.657 175.510 0.003 0.000 1.221 58 N CA -1.137 51.914 53.050 0.003 0.000 0.847 58 N CB 1.761 40.249 38.487 0.002 0.000 1.150 58 N HN 0.250 nan 8.380 nan 0.000 0.507 59 P HA 0.117 nan 4.420 nan 0.000 0.266 59 P C -2.423 174.896 177.300 0.032 0.000 1.195 59 P CA -0.625 62.488 63.100 0.022 0.000 0.768 59 P CB -0.095 31.627 31.700 0.037 0.000 0.838 60 P HA 0.067 nan 4.420 nan 0.000 0.269 60 P C -0.489 176.930 177.300 0.198 0.000 1.209 60 P CA 0.052 63.150 63.100 -0.005 0.000 0.776 60 P CB 0.515 32.024 31.700 -0.319 0.000 0.876 61 V N 4.066 124.109 119.914 0.216 0.000 2.427 61 V HA 0.238 4.358 4.120 -0.000 0.000 0.286 61 V C 0.195 176.533 176.094 0.407 0.000 1.034 61 V CA -0.609 61.850 62.300 0.264 0.000 0.893 61 V CB 0.754 32.660 31.823 0.139 0.000 0.982 61 V HN 0.471 nan 8.190 nan 0.000 0.452 62 F N 5.071 125.161 119.950 0.232 0.000 2.438 62 F HA 0.444 4.971 4.527 -0.000 0.000 0.356 62 F C 0.375 176.211 175.800 0.060 0.000 1.099 62 F CA -0.086 57.979 58.000 0.108 0.000 1.185 62 F CB 0.658 39.551 39.000 -0.177 0.000 1.115 62 F HN 0.555 nan 8.300 nan 0.000 0.526 63 N N 8.045 126.329 118.700 -0.694 0.000 2.511 63 N HA 0.385 5.125 4.740 -0.000 0.000 0.249 63 N C -2.242 172.748 175.510 -0.868 0.000 0.971 63 N CA -2.584 50.117 53.050 -0.581 0.000 0.938 63 N CB 1.681 40.029 38.487 -0.232 0.000 1.131 63 N HN 0.222 nan 8.380 nan 0.000 0.505 64 P HA -0.058 nan 4.420 nan 0.000 0.219 64 P C 0.015 177.181 177.300 -0.223 0.000 1.146 64 P CA 1.122 63.975 63.100 -0.411 0.000 0.808 64 P CB 0.438 32.051 31.700 -0.144 0.000 0.779 65 D N -1.886 118.401 120.400 -0.188 0.000 2.305 65 D HA -0.035 4.605 4.640 -0.000 0.000 0.206 65 D C 0.396 176.645 176.300 -0.085 0.000 0.974 65 D CA 1.052 54.992 54.000 -0.101 0.000 0.871 65 D CB -0.197 40.559 40.800 -0.072 0.000 0.947 65 D HN 0.114 nan 8.370 nan 0.000 0.516 66 D N -0.050 120.278 120.400 -0.121 0.000 2.656 66 D HA 0.078 4.718 4.640 -0.000 0.000 0.303 66 D C 1.047 177.314 176.300 -0.055 0.000 1.199 66 D CA -0.235 53.727 54.000 -0.063 0.000 0.797 66 D CB 0.493 41.270 40.800 -0.039 0.000 1.170 66 D HN -0.265 nan 8.370 nan 0.000 0.509 67 V N 1.674 121.565 119.914 -0.038 0.000 2.469 67 V HA -0.251 3.869 4.120 -0.000 0.000 0.251 67 V C 2.880 179.068 176.094 0.156 0.000 1.064 67 V CA 2.618 64.960 62.300 0.070 0.000 1.066 67 V CB -1.173 30.728 31.823 0.129 0.000 0.667 67 V HN 0.619 nan 8.190 nan 0.000 0.461 68 Q N -0.356 119.506 119.800 0.102 0.000 2.248 68 Q HA -0.293 4.047 4.340 -0.000 0.000 0.208 68 Q C 2.248 178.322 176.000 0.123 0.000 0.984 68 Q CA 2.332 58.199 55.803 0.106 0.000 0.875 68 Q CB -1.078 27.699 28.738 0.066 0.000 0.910 68 Q HN 0.709 nan 8.270 nan 0.000 0.433 69 S N -0.706 115.067 115.700 0.122 0.000 2.461 69 S HA 0.187 4.657 4.470 -0.000 0.000 0.228 69 S C 0.371 175.066 174.600 0.158 0.000 1.005 69 S CA -0.429 57.837 58.200 0.111 0.000 0.942 69 S CB -0.147 63.100 63.200 0.080 0.000 0.776 69 S HN 0.660 nan 8.310 nan 0.000 0.514 70 F N 3.016 123.027 119.950 0.101 0.000 2.541 70 F HA 0.414 4.940 4.527 -0.000 0.000 0.378 70 F C 0.296 176.179 175.800 0.137 0.000 1.068 70 F CA -0.903 57.185 58.000 0.148 0.000 1.199 70 F CB 0.073 39.227 39.000 0.256 0.000 1.091 70 F HN 0.005 nan 8.300 nan 0.000 0.555 71 A N 7.694 130.249 122.820 -0.442 0.000 2.330 71 A HA 0.587 4.907 4.320 -0.000 0.000 0.313 71 A C -0.891 176.428 177.584 -0.443 0.000 1.124 71 A CA -0.804 51.094 52.037 -0.233 0.000 0.774 71 A CB 0.653 19.597 19.000 -0.093 0.000 1.198 71 A HN 0.804 nan 8.150 nan 0.000 0.465 72 L N 3.327 124.479 121.223 -0.119 0.000 2.456 72 L HA 0.218 4.558 4.340 -0.000 0.000 0.272 72 L C -1.763 175.131 176.870 0.041 0.000 1.189 72 L CA -1.358 53.446 54.840 -0.061 0.000 0.846 72 L CB 0.430 42.448 42.059 -0.069 0.000 1.111 72 L HN 0.487 nan 8.230 nan 0.000 0.475 73 P HA -0.019 nan 4.420 nan 0.000 0.270 73 P C 0.298 177.695 177.300 0.162 0.000 1.223 73 P CA -0.275 62.854 63.100 0.049 0.000 0.785 73 P CB 0.617 32.331 31.700 0.023 0.000 0.923 74 E N 1.618 121.908 120.200 0.149 0.000 2.130 74 E HA -0.277 4.073 4.350 -0.000 0.000 0.196 74 E C 1.697 178.395 176.600 0.162 0.000 0.998 74 E CA 1.901 58.411 56.400 0.184 0.000 0.806 74 E CB -0.555 29.198 29.700 0.088 0.000 0.738 74 E HN 0.611 nan 8.360 nan 0.000 0.459 75 E N -0.548 119.707 120.200 0.091 0.000 2.130 75 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 75 E C 1.912 178.529 176.600 0.029 0.000 0.998 75 E CA 1.503 57.940 56.400 0.061 0.000 0.806 75 E CB -0.173 29.564 29.700 0.061 0.000 0.738 75 E HN 0.226 nan 8.360 nan 0.000 0.459 76 S N -0.194 115.496 115.700 -0.016 0.000 2.348 76 S HA -0.124 4.346 4.470 -0.000 0.000 0.221 76 S C 1.553 176.028 174.600 -0.209 0.000 1.033 76 S CA 1.290 59.397 58.200 -0.154 0.000 1.010 76 S CB -0.455 62.576 63.200 -0.280 0.000 0.891 76 S HN 0.316 nan 8.310 nan 0.000 0.442 77 F N 1.609 121.526 119.950 -0.055 0.000 2.126 77 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 77 F C 2.134 177.910 175.800 -0.040 0.000 1.096 77 F CA 0.666 58.624 58.000 -0.070 0.000 1.255 77 F CB -0.489 38.469 39.000 -0.070 0.000 0.997 77 F HN 0.171 nan 8.300 nan 0.000 0.479 78 I N -0.101 120.560 120.570 0.152 0.000 2.091 78 I HA -0.291 3.878 4.170 -0.000 0.000 0.239 78 I C 2.330 178.464 176.117 0.030 0.000 1.061 78 I CA 1.634 62.981 61.300 0.079 0.000 1.317 78 I CB -1.571 36.463 38.000 0.057 0.000 1.031 78 I HN 0.125 nan 8.210 nan 0.000 0.401 79 L N 0.640 121.860 121.223 -0.005 0.000 2.362 79 L HA -0.064 4.276 4.340 -0.000 0.000 0.219 79 L C 2.467 179.306 176.870 -0.052 0.000 1.134 79 L CA 1.145 55.962 54.840 -0.039 0.000 0.807 79 L CB -0.650 41.370 42.059 -0.064 0.000 0.927 79 L HN 0.198 nan 8.230 nan 0.000 0.447 80 A N -2.154 120.636 122.820 -0.050 0.000 2.066 80 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 80 A C 1.696 179.271 177.584 -0.015 0.000 1.157 80 A CA 0.980 52.984 52.037 -0.055 0.000 0.670 80 A CB -0.120 18.832 19.000 -0.079 0.000 0.804 80 A HN 0.366 nan 8.150 nan 0.000 0.453 81 S N -2.458 113.249 115.700 0.011 0.000 4.059 81 S HA -0.243 4.226 4.470 -0.000 0.000 0.624 81 S C 1.401 176.025 174.600 0.040 0.000 2.019 81 S CA 1.398 59.611 58.200 0.021 0.000 4.197 81 S CB -1.626 61.573 63.200 -0.001 0.000 0.215 81 S HN 1.453 nan 8.310 nan 0.000 0.609 82 G N 0.525 109.341 108.800 0.027 0.000 2.956 82 G HA2 0.386 4.346 3.960 -0.000 0.000 0.207 82 G HA3 0.386 4.346 3.960 -0.000 0.000 0.207 82 G C 0.639 175.565 174.900 0.044 0.000 1.162 82 G CA 0.994 46.117 45.100 0.039 0.000 0.796 82 G HN 1.103 nan 8.290 nan 0.000 0.527 83 A N 0.103 122.939 122.820 0.028 0.000 2.415 83 A HA 0.698 5.018 4.320 -0.000 0.000 0.248 83 A C 2.213 179.825 177.584 0.046 0.000 1.299 83 A CA 0.899 52.949 52.037 0.021 0.000 0.899 83 A CB -0.062 18.920 19.000 -0.031 0.000 0.997 83 A HN 0.399 nan 8.150 nan 0.000 0.506 84 A N 1.498 124.378 122.820 0.099 0.000 1.933 84 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 84 A C 1.849 179.565 177.584 0.219 0.000 1.175 84 A CA 1.810 53.946 52.037 0.164 0.000 0.628 84 A CB -0.472 18.699 19.000 0.285 0.000 0.814 84 A HN 0.675 nan 8.150 nan 0.000 0.444 85 D N 0.617 121.175 120.400 0.263 0.000 2.133 85 D HA -0.190 4.450 4.640 -0.000 0.000 0.192 85 D C 1.786 178.214 176.300 0.214 0.000 1.001 85 D CA 1.917 56.088 54.000 0.286 0.000 0.844 85 D CB -1.292 39.626 40.800 0.196 0.000 0.944 85 D HN 0.256 nan 8.370 nan 0.000 0.447 86 V N 1.059 121.056 119.914 0.138 0.000 2.324 86 V HA -0.262 3.857 4.120 -0.000 0.000 0.250 86 V C 2.880 179.000 176.094 0.044 0.000 1.060 86 V CA 1.595 63.949 62.300 0.090 0.000 1.042 86 V CB -0.634 31.205 31.823 0.027 0.000 0.650 86 V HN 0.241 nan 8.190 nan 0.000 0.450 87 L N -1.094 120.110 121.223 -0.032 0.000 2.093 87 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 87 L C 2.467 179.346 176.870 0.015 0.000 1.085 87 L CA 1.689 56.440 54.840 -0.147 0.000 0.755 87 L CB -0.749 40.991 42.059 -0.532 0.000 0.904 87 L HN 0.409 nan 8.230 nan 0.000 0.435 88 H N -0.343 118.878 119.070 0.252 0.000 2.456 88 H HA -0.054 4.502 4.556 -0.000 0.000 0.296 88 H C 1.442 176.860 175.328 0.149 0.000 1.079 88 H CA 1.068 57.266 56.048 0.250 0.000 1.322 88 H CB 0.172 30.057 29.762 0.206 0.000 1.388 88 H HN 0.317 nan 8.280 nan 0.000 0.538 89 N N 0.591 119.425 118.700 0.222 0.000 2.270 89 N HA 0.125 4.864 4.740 -0.000 0.000 0.198 89 N C 0.040 175.617 175.510 0.111 0.000 1.117 89 N CA 0.174 53.314 53.050 0.150 0.000 0.845 89 N CB 0.603 39.168 38.487 0.130 0.000 0.980 89 N HN 0.168 nan 8.380 nan 0.000 0.486 90 A N 1.190 124.069 122.820 0.098 0.000 2.477 90 A HA 0.106 4.426 4.320 -0.000 0.000 0.246 90 A C 0.339 177.968 177.584 0.074 0.000 1.078 90 A CA -0.064 52.011 52.037 0.063 0.000 0.770 90 A CB 0.378 19.395 19.000 0.029 0.000 1.011 90 A HN 0.172 nan 8.150 nan 0.000 0.494 91 E N 1.161 121.394 120.200 0.054 0.000 2.229 91 E HA 0.356 4.706 4.350 -0.000 0.000 0.283 91 E C -1.096 175.524 176.600 0.033 0.000 1.030 91 E CA -0.077 56.355 56.400 0.053 0.000 0.836 91 E CB 0.919 30.644 29.700 0.042 0.000 1.068 91 E HN 0.516 nan 8.360 nan 0.000 0.401 92 I N 3.195 123.797 120.570 0.055 0.000 2.359 92 I HA 0.304 4.474 4.170 -0.000 0.000 0.294 92 I C -0.355 175.786 176.117 0.042 0.000 0.987 92 I CA -0.521 60.788 61.300 0.015 0.000 1.225 92 I CB 1.530 39.579 38.000 0.082 0.000 1.366 92 I HN 0.198 nan 8.210 nan 0.000 0.466 93 V N 4.071 123.976 119.914 -0.017 0.000 3.120 93 V HA 0.508 4.628 4.120 -0.000 0.000 0.303 93 V C 0.426 176.558 176.094 0.063 0.000 1.238 93 V CA -0.426 61.902 62.300 0.047 0.000 1.008 93 V CB 2.148 33.978 31.823 0.011 0.000 1.064 93 V HN 0.788 nan 8.190 nan 0.000 0.434 94 A N 2.045 124.971 122.820 0.177 0.000 2.030 94 A HA 0.338 4.658 4.320 -0.000 0.000 0.215 94 A C 0.895 178.540 177.584 0.103 0.000 1.164 94 A CA 1.266 53.455 52.037 0.254 0.000 0.697 94 A CB -0.029 19.127 19.000 0.260 0.000 0.827 94 A HN 1.052 nan 8.150 nan 0.000 0.457 95 T N -3.927 110.658 114.554 0.052 0.000 2.893 95 T HA 0.480 4.830 4.350 -0.000 0.000 0.291 95 T C 0.538 175.237 174.700 -0.001 0.000 1.028 95 T CA -0.481 61.635 62.100 0.027 0.000 0.995 95 T CB 1.386 70.277 68.868 0.038 0.000 1.051 95 T HN 0.043 nan 8.240 nan 0.000 0.470 96 L N 1.231 122.444 121.223 -0.018 0.000 2.127 96 L HA -0.025 4.315 4.340 -0.000 0.000 0.211 96 L C 1.805 178.644 176.870 -0.053 0.000 1.089 96 L CA 1.953 56.766 54.840 -0.045 0.000 0.757 96 L CB -0.942 41.085 42.059 -0.054 0.000 0.899 96 L HN 0.766 nan 8.230 nan 0.000 0.434 97 D N -0.246 120.159 120.400 0.009 0.000 2.104 97 D HA -0.203 4.437 4.640 -0.000 0.000 0.194 97 D C 2.077 178.419 176.300 0.071 0.000 0.994 97 D CA 1.595 55.646 54.000 0.085 0.000 0.830 97 D CB 0.018 40.898 40.800 0.133 0.000 0.959 97 D HN 0.508 nan 8.370 nan 0.000 0.452 98 E N 0.516 120.744 120.200 0.047 0.000 2.077 98 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 98 E C 2.094 178.707 176.600 0.021 0.000 0.989 98 E CA 1.081 57.506 56.400 0.042 0.000 0.800 98 E CB -0.082 29.642 29.700 0.039 0.000 0.746 98 E HN 0.198 nan 8.360 nan 0.000 0.452 99 A N 0.832 123.649 122.820 -0.006 0.000 1.933 99 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 99 A C 2.082 179.642 177.584 -0.040 0.000 1.175 99 A CA 1.159 53.183 52.037 -0.022 0.000 0.628 99 A CB -0.438 18.540 19.000 -0.037 0.000 0.814 99 A HN 0.158 nan 8.150 nan 0.000 0.444 100 L N -1.323 119.845 121.223 -0.092 0.000 2.509 100 L HA 0.085 4.425 4.340 -0.000 0.000 0.222 100 L C 2.783 179.640 176.870 -0.020 0.000 1.123 100 L CA 0.369 55.116 54.840 -0.155 0.000 0.856 100 L CB -0.531 41.243 42.059 -0.475 0.000 0.985 100 L HN 0.403 nan 8.230 nan 0.000 0.456 101 A N 1.868 124.732 122.820 0.072 0.000 1.920 101 A HA -0.339 3.981 4.320 -0.000 0.000 0.229 101 A C 1.681 179.325 177.584 0.101 0.000 1.516 101 A CA 2.760 54.876 52.037 0.133 0.000 0.714 101 A CB -0.835 18.211 19.000 0.076 0.000 0.845 101 A HN 0.645 nan 8.150 nan 0.000 0.493 102 D N -1.062 119.370 120.400 0.055 0.000 2.427 102 D HA 0.133 4.773 4.640 -0.000 0.000 0.224 102 D C 0.531 176.849 176.300 0.030 0.000 1.157 102 D CA 0.619 54.641 54.000 0.037 0.000 0.828 102 D CB -1.039 39.773 40.800 0.020 0.000 0.974 102 D HN 0.509 nan 8.370 nan 0.000 0.498 103 T N -3.179 111.397 114.554 0.037 0.000 2.934 103 T HA 0.425 4.775 4.350 -0.000 0.000 0.283 103 T C 1.224 175.947 174.700 0.038 0.000 1.005 103 T CA -0.037 62.076 62.100 0.022 0.000 1.041 103 T CB 1.841 70.706 68.868 -0.006 0.000 1.042 103 T HN 0.049 nan 8.240 nan 0.000 0.505 104 T N -0.955 113.612 114.554 0.022 0.000 2.990 104 T HA 0.383 4.733 4.350 -0.000 0.000 0.249 104 T C 0.475 175.184 174.700 0.016 0.000 1.039 104 T CA -0.169 61.946 62.100 0.024 0.000 1.036 104 T CB -0.271 68.607 68.868 0.016 0.000 0.994 104 T HN 0.638 nan 8.240 nan 0.000 0.489 105 I N 1.087 121.658 120.570 0.001 0.000 2.686 105 I HA 0.690 4.860 4.170 -0.000 0.000 0.295 105 I C -1.124 174.978 176.117 -0.026 0.000 1.114 105 I CA -1.532 59.761 61.300 -0.011 0.000 1.038 105 I CB 2.388 40.377 38.000 -0.018 0.000 1.238 105 I HN 0.195 nan 8.210 nan 0.000 0.420 106 A N 4.491 127.287 122.820 -0.040 0.000 2.442 106 A HA 0.644 4.964 4.320 -0.000 0.000 0.284 106 A C -1.201 176.338 177.584 -0.076 0.000 1.058 106 A CA -0.390 51.607 52.037 -0.067 0.000 0.738 106 A CB 0.962 19.901 19.000 -0.101 0.000 1.242 106 A HN 0.733 nan 8.150 nan 0.000 0.421 107 C N 2.495 121.740 119.300 -0.093 0.000 2.273 107 C HA 0.730 5.190 4.460 -0.000 0.000 0.328 107 C C 1.101 175.991 174.990 -0.166 0.000 1.275 107 C CA -0.465 58.485 59.018 -0.113 0.000 1.704 107 C CB 0.150 27.823 27.740 -0.112 0.000 2.326 107 C HN 1.013 nan 8.230 nan 0.000 0.517 108 A N 3.690 126.424 122.820 -0.143 0.000 2.309 108 A HA 0.556 4.876 4.320 -0.000 0.000 0.290 108 A C -0.440 177.032 177.584 -0.187 0.000 1.206 108 A CA -0.292 51.648 52.037 -0.161 0.000 0.850 108 A CB 0.146 19.084 19.000 -0.103 0.000 1.118 108 A HN 0.931 nan 8.150 nan 0.000 0.523 109 L N 4.278 125.334 121.223 -0.279 0.000 2.315 109 L HA 0.501 4.841 4.340 -0.000 0.000 0.283 109 L C 0.692 177.495 176.870 -0.112 0.000 1.089 109 L CA 0.837 55.539 54.840 -0.230 0.000 0.833 109 L CB 0.639 42.474 42.059 -0.373 0.000 1.170 109 L HN 0.934 nan 8.230 nan 0.000 0.442 110 T N 0.183 114.693 114.554 -0.074 0.000 2.778 110 T HA 0.769 5.119 4.350 -0.000 0.000 0.293 110 T C -0.306 174.363 174.700 -0.052 0.000 1.144 110 T CA -0.302 61.772 62.100 -0.045 0.000 1.010 110 T CB 1.394 70.236 68.868 -0.044 0.000 1.325 110 T HN 0.537 nan 8.240 nan 0.000 0.515 111 S N -1.001 114.667 115.700 -0.054 0.000 2.726 111 S HA 0.754 5.223 4.470 -0.000 0.000 0.308 111 S C 0.541 175.094 174.600 -0.079 0.000 1.115 111 S CA -0.663 57.480 58.200 -0.095 0.000 0.965 111 S CB 0.735 63.869 63.200 -0.110 0.000 1.145 111 S HN 1.287 nan 8.310 nan 0.000 0.532 112 R N -0.574 119.869 120.500 -0.095 0.000 3.152 112 R HA 0.494 4.834 4.340 -0.000 0.000 0.209 112 R C 0.627 176.896 176.300 -0.053 0.000 1.649 112 R CA 0.309 56.367 56.100 -0.069 0.000 1.185 112 R CB -2.110 28.147 30.300 -0.071 0.000 1.258 112 R HN 1.018 nan 8.270 nan 0.000 0.656 113 R N 2.430 122.908 120.500 -0.037 0.000 2.755 113 R HA 0.500 4.840 4.340 -0.000 0.000 0.268 113 R C 0.576 176.864 176.300 -0.020 0.000 1.295 113 R CA 0.028 56.115 56.100 -0.021 0.000 1.379 113 R CB -0.912 29.384 30.300 -0.006 0.000 1.170 113 R HN 1.014 nan 8.270 nan 0.000 0.584 118 A N 2.658 125.466 122.820 -0.020 0.000 2.310 118 A HA 0.686 5.006 4.320 -0.000 0.000 0.260 118 A C -2.202 175.368 177.584 -0.023 0.000 1.112 118 A CA -0.795 51.230 52.037 -0.020 0.000 0.804 118 A CB -0.384 18.604 19.000 -0.019 0.000 1.081 118 A HN 0.488 nan 8.150 nan 0.000 0.499 119 P HA 0.350 nan 4.420 nan 0.000 0.281 119 P C -0.926 176.357 177.300 -0.029 0.000 1.252 119 P CA 0.061 63.147 63.100 -0.024 0.000 0.778 119 P CB 0.415 32.103 31.700 -0.020 0.000 0.895 120 L N 2.813 124.016 121.223 -0.034 0.000 2.395 120 L HA 0.279 4.619 4.340 -0.000 0.000 0.269 120 L C 0.998 177.849 176.870 -0.033 0.000 1.133 120 L CA -0.312 54.505 54.840 -0.038 0.000 0.812 120 L CB 0.123 42.153 42.059 -0.048 0.000 1.125 120 L HN 0.321 nan 8.230 nan 0.000 0.452 121 Q N 0.664 120.444 119.800 -0.032 0.000 2.345 121 Q HA 0.380 4.720 4.340 -0.000 0.000 0.268 121 Q C -0.307 175.681 176.000 -0.020 0.000 1.054 121 Q CA -0.808 54.980 55.803 -0.025 0.000 0.835 121 Q CB 2.340 31.063 28.738 -0.024 0.000 1.339 121 Q HN 0.717 nan 8.270 nan 0.000 0.447 122 T N -1.750 112.799 114.554 -0.008 0.000 2.868 122 T HA 0.169 4.519 4.350 -0.000 0.000 0.292 122 T C -1.965 172.741 174.700 0.010 0.000 1.028 122 T CA -1.459 60.645 62.100 0.007 0.000 1.059 122 T CB 0.644 69.523 68.868 0.019 0.000 0.991 122 T HN 0.255 nan 8.240 nan 0.000 0.531 123 P HA -0.073 nan 4.420 nan 0.000 0.215 123 P C 1.725 179.038 177.300 0.022 0.000 1.153 123 P CA 0.657 63.775 63.100 0.031 0.000 0.853 123 P CB 0.001 31.741 31.700 0.067 0.000 0.788 124 R N 0.517 121.036 120.500 0.031 0.000 2.134 124 R HA -0.195 4.145 4.340 -0.000 0.000 0.248 124 R C 1.638 177.938 176.300 0.001 0.000 1.143 124 R CA 2.177 58.287 56.100 0.018 0.000 0.957 124 R CB -1.468 28.849 30.300 0.029 0.000 0.867 124 R HN 0.131 nan 8.270 nan 0.000 0.441 125 D N -1.086 119.314 120.400 0.001 0.000 2.289 125 D HA -0.043 4.597 4.640 -0.000 0.000 0.207 125 D C 1.411 177.701 176.300 -0.016 0.000 0.966 125 D CA 0.534 54.529 54.000 -0.008 0.000 0.868 125 D CB 0.120 40.916 40.800 -0.007 0.000 0.943 125 D HN 0.158 nan 8.370 nan 0.000 0.514 126 L N 0.226 121.439 121.223 -0.016 0.000 2.354 126 L HA 0.057 4.397 4.340 -0.000 0.000 0.212 126 L C 2.113 178.966 176.870 -0.029 0.000 1.091 126 L CA 0.692 55.518 54.840 -0.024 0.000 0.828 126 L CB -0.239 41.805 42.059 -0.024 0.000 0.973 126 L HN -0.195 nan 8.230 nan 0.000 0.461 127 V N 1.114 121.013 119.914 -0.025 0.000 2.332 127 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 127 V C -0.232 175.827 176.094 -0.058 0.000 1.055 127 V CA 2.026 64.306 62.300 -0.034 0.000 1.038 127 V CB -1.459 30.349 31.823 -0.025 0.000 0.651 127 V HN 0.302 nan 8.190 nan 0.000 0.450 128 P HA -0.240 nan 4.420 nan 0.000 0.215 128 P C 1.718 178.967 177.300 -0.084 0.000 1.163 128 P CA 1.950 65.008 63.100 -0.071 0.000 0.894 128 P CB -0.007 31.663 31.700 -0.051 0.000 0.791 129 E N -0.328 119.834 120.200 -0.064 0.000 2.085 129 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 129 E C 1.954 178.510 176.600 -0.074 0.000 0.994 129 E CA 1.083 57.446 56.400 -0.061 0.000 0.801 129 E CB -0.671 29.003 29.700 -0.043 0.000 0.743 129 E HN 0.106 nan 8.360 nan 0.000 0.453 130 L N 0.198 121.379 121.223 -0.071 0.000 2.042 130 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 130 L C 2.545 179.336 176.870 -0.132 0.000 1.076 130 L CA 0.595 55.391 54.840 -0.074 0.000 0.749 130 L CB -0.397 41.633 42.059 -0.049 0.000 0.893 130 L HN 0.246 nan 8.230 nan 0.000 0.432 131 L N -0.640 120.470 121.223 -0.188 0.000 2.027 131 L HA -0.209 4.131 4.340 -0.000 0.000 0.206 131 L C 2.617 179.220 176.870 -0.445 0.000 1.074 131 L CA 1.652 56.257 54.840 -0.392 0.000 0.745 131 L CB -0.835 40.994 42.059 -0.382 0.000 0.898 131 L HN 0.213 nan 8.230 nan 0.000 0.433 132 Q N -1.097 118.546 119.800 -0.261 0.000 2.061 132 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 132 Q C 2.332 178.248 176.000 -0.140 0.000 0.984 132 Q CA 2.025 57.717 55.803 -0.185 0.000 0.846 132 Q CB -0.371 28.301 28.738 -0.110 0.000 0.902 132 Q HN 0.565 nan 8.270 nan 0.000 0.421 133 A N 0.727 123.481 122.820 -0.110 0.000 1.883 133 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 133 A C 2.272 179.821 177.584 -0.059 0.000 1.186 133 A CA 1.832 53.831 52.037 -0.063 0.000 0.624 133 A CB -1.084 17.889 19.000 -0.044 0.000 0.822 133 A HN 0.436 nan 8.150 nan 0.000 0.444 134 A N 0.135 122.896 122.820 -0.098 0.000 1.902 134 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 134 A C 1.958 179.538 177.584 -0.007 0.000 1.181 134 A CA 2.157 54.169 52.037 -0.042 0.000 0.623 134 A CB -0.812 18.167 19.000 -0.035 0.000 0.818 134 A HN 0.628 nan 8.150 nan 0.000 0.443 135 N N -0.092 118.526 118.700 -0.137 0.000 2.205 135 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 135 N C 1.663 177.193 175.510 0.034 0.000 1.015 135 N CA 1.527 54.570 53.050 -0.012 0.000 0.862 135 N CB -0.323 38.089 38.487 -0.125 0.000 0.986 135 N HN 0.486 nan 8.380 nan 0.000 0.429 136 R N -1.307 119.195 120.500 0.003 0.000 2.316 136 R HA 0.099 4.439 4.340 -0.000 0.000 0.202 136 R C 0.930 177.263 176.300 0.055 0.000 1.029 136 R CA 0.689 56.808 56.100 0.032 0.000 1.018 136 R CB -0.003 30.313 30.300 0.027 0.000 0.888 136 R HN 0.426 nan 8.270 nan 0.000 0.471 137 G N 0.895 109.726 108.800 0.052 0.000 2.179 137 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 137 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 137 G C -0.253 174.668 174.900 0.035 0.000 0.990 137 G CA -0.347 44.785 45.100 0.053 0.000 0.646 137 G HN 0.375 nan 8.290 nan 0.000 0.517 138 E N 1.215 121.431 120.200 0.028 0.000 2.354 138 E HA 0.440 4.790 4.350 -0.000 0.000 0.269 138 E C 0.164 176.775 176.600 0.019 0.000 1.036 138 E CA -0.326 56.084 56.400 0.016 0.000 0.876 138 E CB 0.693 30.401 29.700 0.013 0.000 1.009 138 E HN 0.012 nan 8.360 nan 0.000 0.416 139 K N 1.775 122.185 120.400 0.016 0.000 2.249 139 K HA 0.280 4.600 4.320 -0.000 0.000 0.280 139 K C -0.243 176.366 176.600 0.014 0.000 1.033 139 K CA -0.325 55.975 56.287 0.021 0.000 0.946 139 K CB 1.115 33.627 32.500 0.020 0.000 1.005 139 K HN 0.419 nan 8.250 nan 0.000 0.469 140 V N -1.930 117.993 119.914 0.016 0.000 3.078 140 V HA 0.944 5.064 4.120 -0.000 0.000 0.311 140 V C -0.939 175.160 176.094 0.009 0.000 1.138 140 V CA -1.065 61.237 62.300 0.004 0.000 1.007 140 V CB 1.993 33.812 31.823 -0.005 0.000 1.045 140 V HN 0.785 nan 8.190 nan 0.000 0.432 141 A N 3.155 125.971 122.820 -0.007 0.000 2.515 141 A HA 0.949 5.269 4.320 -0.000 0.000 0.298 141 A C -1.449 176.122 177.584 -0.021 0.000 1.059 141 A CA -0.731 51.303 52.037 -0.004 0.000 0.698 141 A CB 1.827 20.814 19.000 -0.022 0.000 1.289 141 A HN 1.109 nan 8.150 nan 0.000 0.404 142 L N 1.414 122.641 121.223 0.007 0.000 2.349 142 L HA 0.615 4.955 4.340 -0.000 0.000 0.278 142 L C -0.773 176.040 176.870 -0.096 0.000 0.996 142 L CA -0.612 54.189 54.840 -0.065 0.000 0.825 142 L CB 2.007 44.090 42.059 0.040 0.000 1.243 142 L HN 0.425 nan 8.230 nan 0.000 0.412 143 V N 3.338 123.073 119.914 -0.299 0.000 2.417 143 V HA 0.500 4.620 4.120 -0.000 0.000 0.291 143 V C -0.607 175.230 176.094 -0.427 0.000 1.024 143 V CA -0.485 61.691 62.300 -0.207 0.000 0.861 143 V CB 1.381 33.119 31.823 -0.141 0.000 0.985 143 V HN 0.380 nan 8.190 nan 0.000 0.436 144 F N 2.299 122.237 119.950 -0.019 0.000 2.482 144 F HA 0.787 5.314 4.527 -0.000 0.000 0.331 144 F C 0.913 176.706 175.800 -0.012 0.000 1.115 144 F CA -0.334 57.660 58.000 -0.011 0.000 0.955 144 F CB 2.055 41.049 39.000 -0.011 0.000 1.136 144 F HN 0.624 nan 8.300 nan 0.000 0.452 145 G N 1.082 109.969 108.800 0.146 0.000 2.606 145 G HA2 0.204 4.164 3.960 -0.000 0.000 0.262 145 G HA3 0.204 4.164 3.960 -0.000 0.000 0.262 145 G C -0.979 173.983 174.900 0.104 0.000 1.394 145 G CA -0.854 44.304 45.100 0.097 0.000 1.044 145 G HN 0.604 nan 8.290 nan 0.000 0.553 146 N N -0.826 117.934 118.700 0.100 0.000 2.518 146 N HA 0.104 4.844 4.740 -0.000 0.000 0.266 146 N C 1.212 176.758 175.510 0.060 0.000 1.196 146 N CA 0.071 53.178 53.050 0.095 0.000 0.947 146 N CB 1.088 39.674 38.487 0.165 0.000 1.098 146 N HN 0.444 nan 8.380 nan 0.000 0.450 147 E N 0.815 121.030 120.200 0.026 0.000 2.097 147 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 147 E C 1.129 177.686 176.600 -0.073 0.000 1.000 147 E CA 2.092 58.487 56.400 -0.009 0.000 0.804 147 E CB -0.070 29.626 29.700 -0.007 0.000 0.740 147 E HN 0.680 nan 8.360 nan 0.000 0.454 148 T N -0.815 113.632 114.554 -0.179 0.000 2.939 148 T HA 0.056 4.406 4.350 -0.000 0.000 0.254 148 T C 0.962 175.431 174.700 -0.384 0.000 1.041 148 T CA 0.625 62.482 62.100 -0.405 0.000 1.142 148 T CB -0.075 68.333 68.868 -0.766 0.000 0.874 148 T HN 0.040 nan 8.240 nan 0.000 0.452 149 F N 1.072 121.033 119.950 0.018 0.000 2.731 149 F HA 0.440 4.967 4.527 0.000 0.000 0.298 149 F C 1.853 177.660 175.800 0.012 0.000 1.106 149 F CA -0.181 57.826 58.000 0.012 0.000 1.329 149 F CB -0.653 38.353 39.000 0.009 0.000 1.100 149 F HN 0.305 nan 8.300 nan 0.000 0.592 150 G N 1.238 110.131 108.800 0.155 0.000 2.601 150 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.261 150 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.261 150 G C -0.347 174.614 174.900 0.101 0.000 1.289 150 G CA -0.453 44.711 45.100 0.107 0.000 0.920 150 G HN 0.156 nan 8.290 nan 0.000 0.571 151 L N 1.350 122.606 121.223 0.055 0.000 2.331 151 L HA 0.464 4.803 4.340 -0.000 0.000 0.278 151 L C 1.589 178.473 176.870 0.023 0.000 1.106 151 L CA 0.030 54.886 54.840 0.027 0.000 0.824 151 L CB 1.281 43.336 42.059 -0.007 0.000 1.142 151 L HN 0.971 nan 8.230 nan 0.000 0.443 152 S N 2.791 118.498 115.700 0.011 0.000 2.580 152 S HA 0.056 4.526 4.470 -0.000 0.000 0.266 152 S C 1.201 175.795 174.600 -0.011 0.000 1.354 152 S CA -0.610 57.585 58.200 -0.008 0.000 1.008 152 S CB 0.870 64.056 63.200 -0.023 0.000 0.898 152 S HN 0.551 nan 8.310 nan 0.000 0.555 153 I N 1.172 121.733 120.570 -0.015 0.000 2.546 153 I HA -0.044 4.126 4.170 -0.000 0.000 0.255 153 I C 2.002 178.111 176.117 -0.013 0.000 1.163 153 I CA 1.241 62.532 61.300 -0.014 0.000 1.457 153 I CB -1.397 36.595 38.000 -0.014 0.000 1.092 153 I HN 0.732 nan 8.210 nan 0.000 0.434 154 E N 0.463 120.655 120.200 -0.013 0.000 2.107 154 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 154 E C 2.018 178.615 176.600 -0.006 0.000 0.982 154 E CA 0.825 57.220 56.400 -0.007 0.000 0.809 154 E CB -0.125 29.572 29.700 -0.006 0.000 0.756 154 E HN 0.474 nan 8.360 nan 0.000 0.459 155 E N 0.190 120.383 120.200 -0.013 0.000 2.031 155 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 155 E C 2.091 178.675 176.600 -0.028 0.000 0.994 155 E CA 1.309 57.697 56.400 -0.021 0.000 0.800 155 E CB -0.086 29.601 29.700 -0.021 0.000 0.752 155 E HN 0.045 nan 8.360 nan 0.000 0.447 156 V N 1.235 121.134 119.914 -0.026 0.000 2.332 156 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 156 V C 2.229 178.309 176.094 -0.023 0.000 1.055 156 V CA 1.874 64.156 62.300 -0.031 0.000 1.038 156 V CB -0.464 31.343 31.823 -0.027 0.000 0.651 156 V HN 0.207 nan 8.190 nan 0.000 0.450 157 R N -0.105 120.389 120.500 -0.011 0.000 2.148 157 R HA -0.051 4.288 4.340 -0.000 0.000 0.227 157 R C 2.242 178.555 176.300 0.023 0.000 1.103 157 R CA 1.175 57.276 56.100 0.002 0.000 0.983 157 R CB -0.449 29.852 30.300 0.003 0.000 0.874 157 R HN 0.541 nan 8.270 nan 0.000 0.451 158 A N 0.224 123.057 122.820 0.022 0.000 2.172 158 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 158 A C 0.730 178.311 177.584 -0.006 0.000 1.154 158 A CA 0.437 52.506 52.037 0.054 0.000 0.701 158 A CB -0.114 18.890 19.000 0.006 0.000 0.789 158 A HN 0.272 nan 8.150 nan 0.000 0.465 159 C N 0.312 119.595 119.300 -0.030 0.000 2.365 159 C HA 0.446 4.906 4.460 -0.000 0.000 0.349 159 C C 1.091 176.072 174.990 -0.015 0.000 1.191 159 C CA -0.315 58.673 59.018 -0.049 0.000 2.114 159 C CB 1.101 28.799 27.740 -0.070 0.000 2.367 159 C HN 0.736 nan 8.230 nan 0.000 0.530 160 N N 0.499 119.191 118.700 -0.013 0.000 2.234 160 N HA 0.144 4.884 4.740 -0.000 0.000 0.227 160 N C -0.245 175.254 175.510 -0.019 0.000 1.151 160 N CA -0.096 52.952 53.050 -0.004 0.000 0.865 160 N CB 0.227 38.723 38.487 0.014 0.000 1.066 160 N HN 0.450 nan 8.380 nan 0.000 0.515 161 R N 0.225 120.704 120.500 -0.035 0.000 2.651 161 R HA 0.470 4.810 4.340 -0.000 0.000 0.278 161 R C -0.672 175.597 176.300 -0.053 0.000 1.010 161 R CA -0.527 55.549 56.100 -0.041 0.000 0.896 161 R CB 1.744 32.018 30.300 -0.044 0.000 1.211 161 R HN 0.048 nan 8.270 nan 0.000 0.456 165 I N 4.121 124.705 120.570 0.022 0.000 2.328 165 I HA 0.376 4.546 4.170 -0.000 0.000 0.287 165 I C 0.444 176.595 176.117 0.056 0.000 1.012 165 I CA -0.667 60.698 61.300 0.109 0.000 1.195 165 I CB 1.287 39.434 38.000 0.246 0.000 1.350 165 I HN 0.564 nan 8.210 nan 0.000 0.464 166 N N 3.511 122.246 118.700 0.058 0.000 2.483 166 N HA 0.708 5.447 4.740 -0.000 0.000 0.269 166 N C 0.256 175.890 175.510 0.207 0.000 1.209 166 N CA -0.195 52.867 53.050 0.020 0.000 0.969 166 N CB 1.394 39.892 38.487 0.017 0.000 1.173 166 N HN 0.755 nan 8.380 nan 0.000 0.475 167 G N -0.139 108.778 108.800 0.194 0.000 2.588 167 G HA2 0.061 4.021 3.960 -0.000 0.000 0.281 167 G HA3 0.061 4.021 3.960 -0.000 0.000 0.281 167 G C -1.445 173.599 174.900 0.239 0.000 1.223 167 G CA -0.641 44.663 45.100 0.340 0.000 0.871 167 G HN 0.547 nan 8.290 nan 0.000 0.492 168 N N 1.930 120.802 118.700 0.286 0.000 2.452 168 N HA 0.233 4.973 4.740 -0.000 0.000 0.266 168 N C -0.695 174.925 175.510 0.182 0.000 1.209 168 N CA -1.512 51.660 53.050 0.203 0.000 0.929 168 N CB 1.537 40.154 38.487 0.216 0.000 1.063 168 N HN 0.101 nan 8.380 nan 0.000 0.472 169 P HA -0.079 nan 4.420 nan 0.000 0.220 169 P C -0.144 177.204 177.300 0.080 0.000 1.148 169 P CA 1.092 64.227 63.100 0.058 0.000 0.803 169 P CB 0.441 32.161 31.700 0.034 0.000 0.782 170 D N -2.527 117.942 120.400 0.116 0.000 2.354 170 D HA 0.040 4.680 4.640 -0.000 0.000 0.209 170 D C 0.113 176.541 176.300 0.214 0.000 1.015 170 D CA 0.577 54.654 54.000 0.129 0.000 0.867 170 D CB -0.060 40.806 40.800 0.110 0.000 0.933 170 D HN 0.262 nan 8.370 nan 0.000 0.520 171 Y N 0.058 120.414 120.300 0.092 0.000 2.376 171 Y HA 0.360 4.910 4.550 -0.000 0.000 0.321 171 Y C -2.286 173.721 175.900 0.179 0.000 1.189 171 Y CA -1.311 56.849 58.100 0.100 0.000 1.069 171 Y CB 0.915 39.405 38.460 0.050 0.000 1.292 171 Y HN -0.217 nan 8.280 nan 0.000 0.430 172 F N 5.394 125.041 119.950 -0.504 0.000 2.653 172 F HA 0.609 5.136 4.527 -0.000 0.000 0.327 172 F C -1.414 174.115 175.800 -0.452 0.000 1.195 172 F CA -0.264 57.557 58.000 -0.299 0.000 0.993 172 F CB 1.788 40.708 39.000 -0.133 0.000 1.259 172 F HN 0.362 nan 8.300 nan 0.000 0.478 173 S N 7.259 122.528 115.700 -0.719 0.000 2.461 173 S HA 0.579 5.049 4.470 -0.000 0.000 0.216 173 S C -2.110 172.250 174.600 -0.401 0.000 1.201 173 S CA -0.384 57.541 58.200 -0.458 0.000 1.171 173 S CB 0.491 63.466 63.200 -0.375 0.000 1.169 173 S HN 0.683 nan 8.310 nan 0.000 0.456 174 L N 5.861 126.857 121.223 -0.380 0.000 2.372 174 L HA 0.604 4.944 4.340 -0.000 0.000 0.273 174 L C -0.091 176.719 176.870 -0.100 0.000 0.989 174 L CA -0.362 54.313 54.840 -0.275 0.000 0.841 174 L CB 1.420 43.269 42.059 -0.349 0.000 1.225 174 L HN 0.771 nan 8.230 nan 0.000 0.414 175 N N 3.304 121.955 118.700 -0.083 0.000 2.327 175 N HA 0.049 4.789 4.740 -0.000 0.000 0.257 175 N C 0.778 176.271 175.510 -0.030 0.000 1.281 175 N CA -0.306 52.714 53.050 -0.050 0.000 0.942 175 N CB 0.352 38.802 38.487 -0.061 0.000 1.199 175 N HN 0.559 nan 8.380 nan 0.000 0.532 176 L N -0.705 120.501 121.223 -0.029 0.000 2.056 176 L HA 0.103 4.443 4.340 -0.000 0.000 0.207 176 L C 2.133 178.941 176.870 -0.104 0.000 1.078 176 L CA 2.134 56.956 54.840 -0.030 0.000 0.749 176 L CB -1.256 40.789 42.059 -0.023 0.000 0.901 176 L HN 0.737 nan 8.230 nan 0.000 0.433 177 A N -0.890 121.860 122.820 -0.117 0.000 1.933 177 A HA -0.253 4.066 4.320 -0.000 0.000 0.218 177 A C 2.197 179.712 177.584 -0.116 0.000 1.175 177 A CA 1.900 53.852 52.037 -0.141 0.000 0.628 177 A CB -0.584 18.335 19.000 -0.135 0.000 0.814 177 A HN 0.683 nan 8.150 nan 0.000 0.444 178 Q N -0.715 119.034 119.800 -0.085 0.000 2.119 178 Q HA -0.011 4.329 4.340 -0.000 0.000 0.201 178 Q C 2.404 178.387 176.000 -0.027 0.000 0.972 178 Q CA 1.184 56.947 55.803 -0.066 0.000 0.847 178 Q CB -0.360 28.334 28.738 -0.074 0.000 0.903 178 Q HN 0.680 nan 8.270 nan 0.000 0.433 179 A N 0.417 123.238 122.820 0.001 0.000 1.902 179 A HA -0.133 4.186 4.320 -0.000 0.000 0.217 179 A C 2.331 179.964 177.584 0.082 0.000 1.181 179 A CA 1.278 53.379 52.037 0.106 0.000 0.623 179 A CB -0.691 18.433 19.000 0.208 0.000 0.818 179 A HN 0.204 nan 8.150 nan 0.000 0.443 180 V N -0.065 119.741 119.914 -0.179 0.000 2.343 180 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 180 V C 2.750 178.783 176.094 -0.102 0.000 1.051 180 V CA 2.377 64.447 62.300 -0.384 0.000 1.036 180 V CB -0.779 30.705 31.823 -0.564 0.000 0.654 180 V HN 0.712 nan 8.190 nan 0.000 0.451 181 Q N 0.275 120.032 119.800 -0.071 0.000 2.061 181 Q HA -0.182 4.157 4.340 -0.000 0.000 0.204 181 Q C 2.085 178.130 176.000 0.075 0.000 0.984 181 Q CA 2.393 58.187 55.803 -0.014 0.000 0.846 181 Q CB -0.722 27.990 28.738 -0.044 0.000 0.902 181 Q HN 0.432 nan 8.270 nan 0.000 0.421 182 V N -0.579 119.388 119.914 0.087 0.000 2.343 182 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 182 V C 2.282 178.517 176.094 0.236 0.000 1.051 182 V CA 1.669 64.065 62.300 0.161 0.000 1.036 182 V CB -0.534 31.370 31.823 0.135 0.000 0.654 182 V HN 0.273 nan 8.190 nan 0.000 0.451 183 V N -1.253 118.790 119.914 0.215 0.000 2.358 183 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 183 V C 2.489 178.694 176.094 0.185 0.000 1.047 183 V CA 2.155 64.590 62.300 0.226 0.000 1.035 183 V CB -0.598 31.440 31.823 0.358 0.000 0.658 183 V HN 0.647 nan 8.190 nan 0.000 0.452 184 C N -0.850 118.547 119.300 0.162 0.000 2.440 184 C HA -0.155 4.304 4.460 -0.000 0.000 0.278 184 C C 2.633 177.725 174.990 0.171 0.000 1.295 184 C CA 1.044 60.144 59.018 0.136 0.000 1.738 184 C CB -1.040 26.746 27.740 0.077 0.000 1.987 184 C HN 0.727 nan 8.230 nan 0.000 0.492 185 Y N 2.538 122.888 120.300 0.083 0.000 2.128 185 Y HA -0.226 4.324 4.550 0.000 0.000 0.284 185 Y C 2.416 178.400 175.900 0.140 0.000 1.154 185 Y CA 2.404 60.566 58.100 0.103 0.000 1.149 185 Y CB -0.591 37.906 38.460 0.061 0.000 0.976 185 Y HN 0.307 nan 8.280 nan 0.000 0.505 186 E N 0.628 120.791 120.200 -0.062 0.000 2.058 186 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 186 E C 2.070 178.598 176.600 -0.120 0.000 0.997 186 E CA 2.174 58.479 56.400 -0.158 0.000 0.801 186 E CB -0.631 29.086 29.700 0.028 0.000 0.746 186 E HN 0.653 nan 8.360 nan 0.000 0.450 187 I N -0.255 120.314 120.570 -0.001 0.000 2.091 187 I HA -0.270 3.900 4.170 -0.000 0.000 0.239 187 I C 2.199 178.329 176.117 0.022 0.000 1.061 187 I CA 1.531 62.850 61.300 0.033 0.000 1.317 187 I CB -0.389 37.668 38.000 0.096 0.000 1.031 187 I HN 0.153 nan 8.210 nan 0.000 0.401 188 F N 1.676 121.584 119.950 -0.070 0.000 2.171 188 F HA -0.245 4.282 4.527 -0.000 0.000 0.300 188 F C 2.841 178.570 175.800 -0.119 0.000 1.090 188 F CA 1.582 59.545 58.000 -0.061 0.000 1.293 188 F CB -0.276 38.701 39.000 -0.039 0.000 1.013 188 F HN 0.121 nan 8.300 nan 0.000 0.486 189 S N -0.717 114.893 115.700 -0.150 0.000 2.537 189 S HA -0.191 4.279 4.470 -0.000 0.000 0.240 189 S C 1.439 175.920 174.600 -0.199 0.000 0.981 189 S CA 1.136 59.191 58.200 -0.242 0.000 0.948 189 S CB -0.517 62.350 63.200 -0.555 0.000 0.759 189 S HN 0.683 nan 8.310 nan 0.000 0.531 190 Q N 0.565 120.250 119.800 -0.192 0.000 2.194 190 Q HA 0.112 4.451 4.340 -0.000 0.000 0.214 190 Q C 1.249 177.171 176.000 -0.131 0.000 0.838 190 Q CA 0.596 56.319 55.803 -0.133 0.000 0.972 190 Q CB 0.515 29.198 28.738 -0.091 0.000 1.131 190 Q HN 0.860 nan 8.270 nan 0.000 0.498 191 T N -1.391 113.014 114.554 -0.250 0.000 3.113 191 T HA -0.100 4.250 4.350 -0.000 0.000 0.263 191 T C 1.200 175.811 174.700 -0.149 0.000 1.143 191 T CA 0.882 62.863 62.100 -0.198 0.000 1.090 191 T CB -0.113 68.486 68.868 -0.448 0.000 0.922 191 T HN 0.243 nan 8.240 nan 0.000 0.521 192 D N 1.194 121.505 120.400 -0.148 0.000 2.352 192 D HA 0.015 4.655 4.640 -0.000 0.000 0.232 192 D C -0.004 176.274 176.300 -0.038 0.000 1.055 192 D CA -0.158 53.793 54.000 -0.082 0.000 0.891 192 D CB -0.372 40.387 40.800 -0.070 0.000 0.897 192 D HN 0.271 nan 8.370 nan 0.000 0.529 193 S N 2.430 118.115 115.700 -0.024 0.000 2.548 193 S HA 0.347 4.817 4.470 -0.000 0.000 0.277 193 S C -1.547 173.059 174.600 0.010 0.000 1.315 193 S CA -0.983 57.210 58.200 -0.012 0.000 1.050 193 S CB 1.081 64.267 63.200 -0.024 0.000 0.918 193 S HN 0.304 nan 8.310 nan 0.000 0.497 197 H N 2.721 121.800 119.070 0.014 0.000 2.787 197 H HA 0.801 5.357 4.556 -0.000 0.000 0.275 197 H C -0.209 175.124 175.328 0.008 0.000 1.183 197 H CA -0.407 55.651 56.048 0.017 0.000 1.290 197 H CB 0.479 30.255 29.762 0.022 0.000 1.438 197 H HN 0.648 nan 8.280 nan 0.000 0.487 198 L N 0.816 122.041 121.223 0.004 0.000 2.818 198 L HA 0.480 4.820 4.340 -0.000 0.000 0.230 198 L C 0.393 177.258 176.870 -0.009 0.000 2.013 198 L CA -0.484 54.354 54.840 -0.004 0.000 2.420 198 L CB 0.813 42.866 42.059 -0.010 0.000 2.612 198 L HN 0.746 nan 8.230 nan 0.000 0.595 199 Q N 0.821 120.607 119.800 -0.023 0.000 2.786 199 Q HA 0.481 4.820 4.340 -0.000 0.000 0.240 199 Q C -0.800 175.150 176.000 -0.084 0.000 0.928 199 Q CA -0.184 55.593 55.803 -0.044 0.000 0.721 199 Q CB 1.567 30.278 28.738 -0.045 0.000 1.318 199 Q HN 0.582 nan 8.270 nan 0.000 0.474 204 A N 2.036 124.938 122.820 0.136 0.000 2.322 204 A HA 0.778 5.098 4.320 -0.000 0.000 0.269 204 A C 0.425 178.034 177.584 0.043 0.000 1.094 204 A CA 0.084 52.161 52.037 0.066 0.000 0.807 204 A CB 0.423 19.450 19.000 0.044 0.000 1.047 204 A HN 0.763 nan 8.150 nan 0.000 0.487 205 A N 1.374 124.210 122.820 0.027 0.000 2.354 205 A HA 0.572 4.892 4.320 -0.000 0.000 0.269 205 A C 0.942 178.533 177.584 0.011 0.000 1.109 205 A CA 0.301 52.344 52.037 0.011 0.000 0.800 205 A CB -0.294 18.708 19.000 0.003 0.000 1.045 205 A HN 1.496 nan 8.150 nan 0.000 0.489 206 T N -0.818 113.739 114.554 0.005 0.000 2.754 206 T HA 0.203 4.553 4.350 -0.000 0.000 0.286 206 T C 1.052 175.779 174.700 0.046 0.000 0.997 206 T CA 0.779 62.897 62.100 0.029 0.000 0.982 206 T CB 0.275 69.157 68.868 0.023 0.000 1.027 206 T HN 0.769 nan 8.240 nan 0.000 0.529 207 H N -0.412 118.649 119.070 -0.015 0.000 2.357 207 H HA -0.003 4.553 4.556 -0.000 0.000 0.301 207 H C 2.206 177.524 175.328 -0.017 0.000 1.082 207 H CA 2.224 58.262 56.048 -0.016 0.000 1.342 207 H CB -0.111 29.642 29.762 -0.015 0.000 1.389 207 H HN 0.869 nan 8.280 nan 0.000 0.511 208 E N -0.010 120.178 120.200 -0.019 0.000 2.058 208 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 208 E C 2.273 178.817 176.600 -0.094 0.000 0.997 208 E CA 1.586 57.949 56.400 -0.063 0.000 0.801 208 E CB 0.045 29.748 29.700 0.005 0.000 0.746 208 E HN 0.658 nan 8.360 nan 0.000 0.450 209 Q N -0.162 119.602 119.800 -0.060 0.000 2.124 209 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 209 Q C 2.246 178.198 176.000 -0.081 0.000 0.977 209 Q CA 1.341 57.111 55.803 -0.055 0.000 0.850 209 Q CB -0.054 28.666 28.738 -0.030 0.000 0.901 209 Q HN 0.361 nan 8.270 nan 0.000 0.429 210 I N 0.619 121.125 120.570 -0.107 0.000 2.286 210 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 210 I C 2.241 178.254 176.117 -0.173 0.000 1.115 210 I CA 1.173 62.399 61.300 -0.124 0.000 1.392 210 I CB -0.104 37.833 38.000 -0.105 0.000 1.065 210 I HN 0.090 nan 8.210 nan 0.000 0.418 211 K N 0.724 120.975 120.400 -0.249 0.000 2.002 211 K HA -0.077 4.243 4.320 -0.000 0.000 0.209 211 K C 1.398 177.909 176.600 -0.148 0.000 1.048 211 K CA 1.041 57.194 56.287 -0.222 0.000 0.930 211 K CB -0.638 31.711 32.500 -0.252 0.000 0.714 211 K HN 0.414 nan 8.250 nan 0.000 0.438 215 A N -0.688 121.949 122.820 -0.305 0.000 2.251 215 A HA 0.274 4.594 4.320 -0.000 0.000 0.209 215 A C 0.343 177.812 177.584 -0.191 0.000 1.187 215 A CA 0.148 52.046 52.037 -0.232 0.000 0.823 215 A CB -0.560 18.378 19.000 -0.105 0.000 0.846 215 A HN 0.471 nan 8.150 nan 0.000 0.486 219 S N 1.057 116.765 115.700 0.013 0.000 2.474 219 S HA 0.680 5.150 4.470 -0.000 0.000 0.321 219 S C 0.228 174.835 174.600 0.012 0.000 1.080 219 S CA 0.072 58.279 58.200 0.012 0.000 1.106 219 S CB 0.216 63.422 63.200 0.009 0.000 0.984 219 S HN 0.729 nan 8.310 nan 0.000 0.464 220 V N 0.000 119.921 119.914 0.012 0.000 2.409 220 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 220 V CA 0.000 62.306 62.300 0.011 0.000 1.235 220 V CB 0.000 31.829 31.823 0.010 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556