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 1vim_1_D DATA FIRST_RESID -4 DATA SEQUENCE GGHMSLLRFL EVVSEHIKNL RNHIDLETVG EMIKLIDSAR SIFVIGAGRS DATA SEQUENCE GYIAKAFAMR LMHLGYTVYV VGETVTPRIT DQDVLVGISG SGETTSVVNI DATA SEQUENCE SKKAKDIGSK LVAVTGKRDS SLAKMADVVM VVKGKMKQER DEILSQLAPL DATA SEQUENCE GTMFELTAMI FLDALVAEIM MQKHLTEKDL EARHAVLEEG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -4 G C 0.000 174.682 174.900 -0.364 0.000 0.946 -4 G CA 0.000 44.872 45.100 -0.381 0.000 0.502 -3 G N 0.746 109.381 108.800 -0.276 0.000 2.494 -3 G HA2 0.164 4.124 3.960 -0.000 0.000 0.216 -3 G HA3 0.164 4.124 3.960 -0.000 0.000 0.216 -3 G C 0.943 175.823 174.900 -0.033 0.000 1.140 -3 G CA 0.504 45.542 45.100 -0.104 0.000 0.801 -3 G HN 0.968 nan 8.290 nan 0.000 0.536 -2 H N -0.437 118.640 119.070 0.012 0.000 2.692 -2 H HA -0.129 4.427 4.556 -0.000 0.000 0.316 -2 H C 1.582 176.923 175.328 0.022 0.000 1.176 -2 H CA 1.021 57.076 56.048 0.013 0.000 1.142 -2 H CB -1.435 28.333 29.762 0.009 0.000 1.475 -2 H HN 0.285 nan 8.280 nan 0.000 0.423 -1 M N -0.938 118.708 119.600 0.076 0.000 2.213 -1 M HA -0.090 4.390 4.480 -0.000 0.000 0.263 -1 M C 2.260 178.611 176.300 0.084 0.000 1.062 -1 M CA 1.159 56.500 55.300 0.068 0.000 1.105 -1 M CB -0.464 32.158 32.600 0.037 0.000 1.385 -1 M HN 0.168 nan 8.290 nan 0.000 0.417 0 S N 0.948 116.701 115.700 0.088 0.000 2.387 0 S HA -0.023 4.447 4.470 -0.000 0.000 0.226 0 S C 1.961 176.636 174.600 0.126 0.000 1.026 0 S CA 0.666 58.925 58.200 0.098 0.000 0.972 0 S CB -0.285 62.962 63.200 0.078 0.000 0.814 0 S HN 0.446 nan 8.310 nan 0.000 0.477 1 L N 1.421 122.709 121.223 0.109 0.000 2.012 1 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 1 L C 1.993 178.947 176.870 0.140 0.000 1.073 1 L CA 1.455 56.349 54.840 0.090 0.000 0.748 1 L CB -0.266 41.822 42.059 0.048 0.000 0.891 1 L HN 0.310 nan 8.230 nan 0.000 0.431 2 L N -0.816 120.480 121.223 0.122 0.000 2.056 2 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 2 L C 2.785 179.722 176.870 0.112 0.000 1.078 2 L CA 1.213 56.117 54.840 0.107 0.000 0.749 2 L CB -0.617 41.493 42.059 0.086 0.000 0.901 2 L HN 0.303 nan 8.230 nan 0.000 0.433 3 R N 0.104 120.672 120.500 0.114 0.000 2.081 3 R HA -0.238 4.102 4.340 -0.000 0.000 0.235 3 R C 2.408 178.776 176.300 0.113 0.000 1.131 3 R CA 1.734 57.893 56.100 0.097 0.000 0.960 3 R CB -0.403 29.950 30.300 0.088 0.000 0.856 3 R HN 0.206 nan 8.270 nan 0.000 0.436 4 F N 1.380 121.342 119.950 0.020 0.000 2.126 4 F HA -0.205 4.322 4.527 0.000 0.000 0.299 4 F C 1.812 177.617 175.800 0.009 0.000 1.096 4 F CA 1.615 59.620 58.000 0.009 0.000 1.255 4 F CB -0.199 38.803 39.000 0.003 0.000 0.997 4 F HN -0.003 nan 8.300 nan 0.000 0.479 5 L N -0.065 121.293 121.223 0.225 0.000 2.046 5 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 5 L C 2.409 179.287 176.870 0.012 0.000 1.077 5 L CA 1.631 56.544 54.840 0.121 0.000 0.747 5 L CB -0.893 41.245 42.059 0.131 0.000 0.896 5 L HN 0.194 nan 8.230 nan 0.000 0.432 6 E N -0.123 120.089 120.200 0.019 0.000 2.077 6 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 6 E C 2.319 178.908 176.600 -0.019 0.000 0.989 6 E CA 1.337 57.741 56.400 0.007 0.000 0.800 6 E CB -0.138 29.575 29.700 0.021 0.000 0.746 6 E HN 0.309 nan 8.360 nan 0.000 0.452 7 V N 1.199 121.071 119.914 -0.070 0.000 2.343 7 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 7 V C 2.447 178.495 176.094 -0.076 0.000 1.051 7 V CA 1.262 63.521 62.300 -0.069 0.000 1.036 7 V CB -0.404 31.319 31.823 -0.167 0.000 0.654 7 V HN 0.107 nan 8.190 nan 0.000 0.451 8 V N -0.320 119.440 119.914 -0.258 0.000 2.287 8 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 8 V C 2.692 178.773 176.094 -0.021 0.000 1.053 8 V CA 2.492 64.673 62.300 -0.198 0.000 1.027 8 V CB -0.777 30.923 31.823 -0.206 0.000 0.646 8 V HN 0.624 nan 8.190 nan 0.000 0.447 9 S N -0.796 114.898 115.700 -0.010 0.000 2.370 9 S HA -0.259 4.211 4.470 -0.000 0.000 0.226 9 S C 1.971 176.590 174.600 0.031 0.000 1.033 9 S CA 2.005 60.215 58.200 0.016 0.000 1.011 9 S CB -0.298 62.910 63.200 0.013 0.000 0.852 9 S HN 0.722 nan 8.310 nan 0.000 0.457 10 E N -0.310 119.914 120.200 0.040 0.000 2.077 10 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 10 E C 2.033 178.635 176.600 0.003 0.000 0.989 10 E CA 1.240 57.652 56.400 0.020 0.000 0.800 10 E CB -0.316 29.391 29.700 0.012 0.000 0.746 10 E HN 0.702 nan 8.360 nan 0.000 0.452 11 H N 0.159 119.203 119.070 -0.043 0.000 2.389 11 H HA -0.059 4.497 4.556 0.000 0.000 0.299 11 H C 2.279 177.599 175.328 -0.013 0.000 1.081 11 H CA 0.971 57.000 56.048 -0.032 0.000 1.345 11 H CB 0.100 29.826 29.762 -0.061 0.000 1.393 11 H HN 0.174 nan 8.280 nan 0.000 0.520 12 I N 0.814 121.441 120.570 0.094 0.000 2.252 12 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 12 I C 2.681 178.820 176.117 0.036 0.000 1.102 12 I CA 1.018 62.352 61.300 0.056 0.000 1.385 12 I CB -0.155 37.869 38.000 0.040 0.000 1.064 12 I HN 0.089 nan 8.210 nan 0.000 0.414 13 K N 1.266 121.679 120.400 0.022 0.000 2.063 13 K HA -0.269 4.051 4.320 -0.000 0.000 0.208 13 K C 1.963 178.564 176.600 0.002 0.000 1.048 13 K CA 2.101 58.390 56.287 0.003 0.000 0.928 13 K CB -0.153 32.344 32.500 -0.004 0.000 0.713 13 K HN 0.178 nan 8.250 nan 0.000 0.442 14 N N 0.603 119.312 118.700 0.015 0.000 2.120 14 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 14 N C 1.777 177.363 175.510 0.127 0.000 1.024 14 N CA 1.154 54.252 53.050 0.079 0.000 0.852 14 N CB -0.186 38.292 38.487 -0.015 0.000 1.003 14 N HN 0.199 nan 8.380 nan 0.000 0.424 15 L N 1.139 122.403 121.223 0.067 0.000 2.012 15 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 15 L C 2.399 179.298 176.870 0.048 0.000 1.073 15 L CA 1.747 56.624 54.840 0.062 0.000 0.748 15 L CB -0.785 41.308 42.059 0.057 0.000 0.891 15 L HN 0.190 nan 8.230 nan 0.000 0.431 16 R N -0.528 119.988 120.500 0.027 0.000 2.081 16 R HA -0.205 4.135 4.340 -0.000 0.000 0.235 16 R C 2.305 178.575 176.300 -0.049 0.000 1.131 16 R CA 1.612 57.715 56.100 0.006 0.000 0.960 16 R CB -0.558 29.743 30.300 0.001 0.000 0.856 16 R HN 0.583 nan 8.270 nan 0.000 0.436 17 N N -0.075 118.553 118.700 -0.120 0.000 2.309 17 N HA -0.168 4.572 4.740 -0.000 0.000 0.182 17 N C 0.393 175.638 175.510 -0.441 0.000 1.018 17 N CA 1.333 54.195 53.050 -0.314 0.000 0.876 17 N CB 0.108 38.314 38.487 -0.468 0.000 0.972 17 N HN 0.461 nan 8.380 nan 0.000 0.434 18 H N -0.750 118.309 119.070 -0.019 0.000 2.893 18 H HA 0.346 4.902 4.556 -0.000 0.000 0.270 18 H C 0.102 175.414 175.328 -0.027 0.000 1.095 18 H CA -0.546 55.487 56.048 -0.024 0.000 1.186 18 H CB 1.063 30.805 29.762 -0.034 0.000 1.562 18 H HN 0.099 nan 8.280 nan 0.000 0.536 19 I N 1.901 122.501 120.570 0.049 0.000 2.648 19 I HA -0.077 4.093 4.170 -0.000 0.000 0.284 19 I C 0.009 176.138 176.117 0.020 0.000 1.153 19 I CA -0.002 61.311 61.300 0.022 0.000 1.426 19 I CB 0.475 38.496 38.000 0.035 0.000 1.381 19 I HN 0.165 nan 8.210 nan 0.000 0.571 20 D N 7.534 127.935 120.400 0.002 0.000 2.393 20 D HA 0.108 4.748 4.640 -0.000 0.000 0.232 20 D C 0.946 177.259 176.300 0.022 0.000 1.192 20 D CA 0.007 54.012 54.000 0.008 0.000 0.882 20 D CB 0.839 41.636 40.800 -0.006 0.000 1.038 20 D HN 0.523 nan 8.370 nan 0.000 0.499 21 L N 2.930 124.171 121.223 0.030 0.000 2.201 21 L HA -0.066 4.274 4.340 -0.000 0.000 0.212 21 L C 2.301 179.195 176.870 0.041 0.000 1.105 21 L CA 0.635 55.500 54.840 0.043 0.000 0.775 21 L CB -0.172 41.908 42.059 0.034 0.000 0.913 21 L HN 0.500 nan 8.230 nan 0.000 0.440 22 E N -0.009 120.209 120.200 0.029 0.000 2.072 22 E HA -0.258 4.092 4.350 -0.000 0.000 0.191 22 E C 2.138 178.757 176.600 0.032 0.000 0.985 22 E CA 1.816 58.233 56.400 0.027 0.000 0.801 22 E CB 0.029 29.741 29.700 0.019 0.000 0.750 22 E HN 0.306 nan 8.360 nan 0.000 0.452 23 T N -0.176 114.394 114.554 0.027 0.000 2.821 23 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 23 T C 1.960 176.695 174.700 0.058 0.000 1.046 23 T CA 1.342 63.459 62.100 0.028 0.000 1.139 23 T CB -0.183 68.686 68.868 0.002 0.000 0.871 23 T HN 0.075 nan 8.240 nan 0.000 0.454 24 V N 1.349 121.312 119.914 0.082 0.000 2.287 24 V HA -0.098 4.022 4.120 -0.000 0.000 0.248 24 V C 2.956 179.109 176.094 0.099 0.000 1.053 24 V CA 2.119 64.503 62.300 0.139 0.000 1.027 24 V CB -1.436 30.484 31.823 0.162 0.000 0.646 24 V HN 0.655 nan 8.190 nan 0.000 0.447 25 G N -0.534 108.307 108.800 0.069 0.000 2.440 25 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 25 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 25 G C 1.468 176.398 174.900 0.051 0.000 1.154 25 G CA 0.761 45.893 45.100 0.054 0.000 0.767 25 G HN 0.499 nan 8.290 nan 0.000 0.552 26 E N -0.111 120.118 120.200 0.049 0.000 2.106 26 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 26 E C 2.329 178.959 176.600 0.051 0.000 0.984 26 E CA 0.715 57.141 56.400 0.043 0.000 0.806 26 E CB -0.386 29.335 29.700 0.035 0.000 0.750 26 E HN 0.566 nan 8.360 nan 0.000 0.458 27 M N 0.321 119.962 119.600 0.069 0.000 2.086 27 M HA -0.131 4.349 4.480 -0.000 0.000 0.261 27 M C 2.151 178.492 176.300 0.068 0.000 1.067 27 M CA 1.363 56.713 55.300 0.084 0.000 1.116 27 M CB -0.057 32.622 32.600 0.132 0.000 1.348 27 M HN -0.002 nan 8.290 nan 0.000 0.407 28 I N 0.275 120.886 120.570 0.068 0.000 2.226 28 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 28 I C 2.396 178.536 176.117 0.038 0.000 1.100 28 I CA 1.165 62.496 61.300 0.052 0.000 1.374 28 I CB -0.552 37.483 38.000 0.058 0.000 1.057 28 I HN 0.281 nan 8.210 nan 0.000 0.413 29 K N 0.683 121.107 120.400 0.041 0.000 2.057 29 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 29 K C 2.140 178.757 176.600 0.029 0.000 1.049 29 K CA 1.348 57.657 56.287 0.037 0.000 0.931 29 K CB -0.406 32.115 32.500 0.035 0.000 0.714 29 K HN 0.359 nan 8.250 nan 0.000 0.440 30 L N 0.614 121.853 121.223 0.025 0.000 2.046 30 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 30 L C 2.490 179.355 176.870 -0.009 0.000 1.077 30 L CA 1.050 55.901 54.840 0.019 0.000 0.747 30 L CB -0.434 41.642 42.059 0.028 0.000 0.896 30 L HN 0.123 nan 8.230 nan 0.000 0.432 31 I N -0.041 120.501 120.570 -0.047 0.000 2.208 31 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 31 I C 2.006 178.003 176.117 -0.200 0.000 1.097 31 I CA 1.527 62.713 61.300 -0.190 0.000 1.363 31 I CB -0.267 37.569 38.000 -0.273 0.000 1.051 31 I HN 0.253 nan 8.210 nan 0.000 0.413 32 D N -0.157 120.220 120.400 -0.038 0.000 2.317 32 D HA -0.105 4.535 4.640 -0.000 0.000 0.211 32 D C 2.099 178.467 176.300 0.114 0.000 0.966 32 D CA 1.098 55.175 54.000 0.129 0.000 0.876 32 D CB 0.169 41.054 40.800 0.140 0.000 0.927 32 D HN 0.294 nan 8.370 nan 0.000 0.519 33 S N -1.146 114.589 115.700 0.060 0.000 2.524 33 S HA 0.405 4.875 4.470 -0.000 0.000 0.215 33 S C 0.913 175.546 174.600 0.056 0.000 0.986 33 S CA -0.212 58.023 58.200 0.058 0.000 0.911 33 S CB 0.293 63.519 63.200 0.044 0.000 0.805 33 S HN 0.180 nan 8.310 nan 0.000 0.501 34 A N 2.284 125.132 122.820 0.046 0.000 2.407 34 A HA 0.483 4.803 4.320 -0.000 0.000 0.248 34 A C 1.373 179.006 177.584 0.083 0.000 1.082 34 A CA -0.350 51.722 52.037 0.058 0.000 0.785 34 A CB 0.166 19.192 19.000 0.045 0.000 1.020 34 A HN 0.505 nan 8.150 nan 0.000 0.489 35 R N 0.665 121.223 120.500 0.096 0.000 2.080 35 R HA -0.095 4.245 4.340 -0.000 0.000 0.236 35 R C 0.328 176.705 176.300 0.129 0.000 1.137 35 R CA 1.935 58.101 56.100 0.111 0.000 0.943 35 R CB -0.158 30.215 30.300 0.121 0.000 0.846 35 R HN 0.901 nan 8.270 nan 0.000 0.431 36 S N -1.236 114.566 115.700 0.169 0.000 2.579 36 S HA 0.508 4.978 4.470 -0.000 0.000 0.272 36 S C -0.833 173.876 174.600 0.181 0.000 1.141 36 S CA -1.112 57.173 58.200 0.142 0.000 0.843 36 S CB 1.798 65.116 63.200 0.197 0.000 1.122 36 S HN 0.108 nan 8.310 nan 0.000 0.468 37 I N 1.598 122.187 120.570 0.032 0.000 2.377 37 I HA 0.543 4.713 4.170 -0.000 0.000 0.293 37 I C -1.156 175.006 176.117 0.076 0.000 0.987 37 I CA -0.285 61.053 61.300 0.063 0.000 1.185 37 I CB 0.863 38.786 38.000 -0.128 0.000 1.341 37 I HN 0.534 nan 8.210 nan 0.000 0.455 38 F N 5.594 125.580 119.950 0.060 0.000 2.458 38 F HA 0.729 5.256 4.527 -0.000 0.000 0.330 38 F C 0.169 176.016 175.800 0.078 0.000 1.082 38 F CA -0.914 57.145 58.000 0.097 0.000 0.995 38 F CB 1.870 40.932 39.000 0.104 0.000 1.170 38 F HN 0.200 nan 8.300 nan 0.000 0.478 39 V N 1.552 121.607 119.914 0.235 0.000 2.914 39 V HA 0.883 5.003 4.120 -0.000 0.000 0.314 39 V C -1.485 174.713 176.094 0.174 0.000 1.084 39 V CA -0.897 61.520 62.300 0.195 0.000 0.963 39 V CB 1.996 33.925 31.823 0.176 0.000 1.025 39 V HN 0.692 nan 8.190 nan 0.000 0.432 40 I N 1.952 122.610 120.570 0.147 0.000 2.775 40 I HA 0.969 5.139 4.170 -0.000 0.000 0.295 40 I C -0.153 176.017 176.117 0.088 0.000 1.287 40 I CA 0.390 61.757 61.300 0.110 0.000 1.029 40 I CB 1.982 40.041 38.000 0.097 0.000 1.282 40 I HN 1.330 nan 8.210 nan 0.000 0.426 41 G N 4.682 113.518 108.800 0.060 0.000 2.698 41 G HA2 0.806 4.766 3.960 -0.000 0.000 0.293 41 G HA3 0.806 4.766 3.960 -0.000 0.000 0.293 41 G C -1.928 172.965 174.900 -0.013 0.000 1.437 41 G CA -0.291 44.828 45.100 0.033 0.000 0.852 41 G HN 0.858 nan 8.290 nan 0.000 0.499 42 A N -0.076 122.724 122.820 -0.033 0.000 2.306 42 A HA 0.896 5.216 4.320 -0.000 0.000 0.314 42 A C 1.274 178.772 177.584 -0.143 0.000 1.164 42 A CA 1.010 53.007 52.037 -0.066 0.000 0.822 42 A CB 0.505 19.480 19.000 -0.041 0.000 1.130 42 A HN 2.753 nan 8.150 nan 0.000 0.496 43 G N 1.739 110.412 108.800 -0.212 0.000 2.611 43 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.301 43 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.301 43 G C 1.055 175.532 174.900 -0.704 0.000 1.233 43 G CA 0.932 45.829 45.100 -0.339 0.000 0.993 43 G HN 0.918 nan 8.290 nan 0.000 0.553 44 R N 0.147 120.384 120.500 -0.439 0.000 2.120 44 R HA 0.027 4.367 4.340 -0.000 0.000 0.234 44 R C 3.115 179.300 176.300 -0.192 0.000 1.123 44 R CA 1.689 57.584 56.100 -0.342 0.000 0.975 44 R CB -0.447 29.855 30.300 0.003 0.000 0.866 44 R HN 0.379 nan 8.270 nan 0.000 0.446 45 S N -0.270 115.371 115.700 -0.098 0.000 2.423 45 S HA -0.071 4.399 4.470 -0.000 0.000 0.231 45 S C 1.902 176.486 174.600 -0.026 0.000 1.014 45 S CA 1.090 59.296 58.200 0.010 0.000 0.965 45 S CB -0.108 63.148 63.200 0.093 0.000 0.785 45 S HN 0.620 nan 8.310 nan 0.000 0.495 46 G N 0.534 109.245 108.800 -0.148 0.000 2.418 46 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 46 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 46 G C 1.044 175.962 174.900 0.030 0.000 1.158 46 G CA 0.648 45.696 45.100 -0.087 0.000 0.771 46 G HN 0.497 nan 8.290 nan 0.000 0.545 47 Y N 0.751 121.087 120.300 0.061 0.000 2.224 47 Y HA 0.006 4.556 4.550 0.000 0.000 0.289 47 Y C 2.768 178.704 175.900 0.059 0.000 1.146 47 Y CA -0.549 57.583 58.100 0.053 0.000 1.182 47 Y CB -0.595 37.890 38.460 0.043 0.000 0.983 47 Y HN 0.084 nan 8.280 nan 0.000 0.524 48 I N 0.008 120.683 120.570 0.175 0.000 2.202 48 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 48 I C 2.560 178.764 176.117 0.145 0.000 1.091 48 I CA 1.318 62.692 61.300 0.124 0.000 1.368 48 I CB -1.733 36.305 38.000 0.064 0.000 1.058 48 I HN 0.144 nan 8.210 nan 0.000 0.410 49 A N 0.831 123.737 122.820 0.142 0.000 1.908 49 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 49 A C 2.379 180.072 177.584 0.182 0.000 1.181 49 A CA 1.743 53.891 52.037 0.184 0.000 0.627 49 A CB -0.541 18.547 19.000 0.147 0.000 0.818 49 A HN 0.376 nan 8.150 nan 0.000 0.445 50 K N -0.517 119.973 120.400 0.150 0.000 2.057 50 K HA -0.013 4.307 4.320 -0.000 0.000 0.206 50 K C 2.343 178.995 176.600 0.085 0.000 1.050 50 K CA 0.984 57.336 56.287 0.109 0.000 0.935 50 K CB -0.314 32.262 32.500 0.127 0.000 0.715 50 K HN 0.445 nan 8.250 nan 0.000 0.439 51 A N 1.192 124.083 122.820 0.119 0.000 1.908 51 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 51 A C 1.991 179.645 177.584 0.115 0.000 1.181 51 A CA 1.331 53.427 52.037 0.099 0.000 0.627 51 A CB -0.687 18.379 19.000 0.109 0.000 0.818 51 A HN 0.354 nan 8.150 nan 0.000 0.445 52 F N 1.026 120.966 119.950 -0.017 0.000 2.146 52 F HA -0.015 4.512 4.527 -0.000 0.000 0.298 52 F C 2.512 178.274 175.800 -0.063 0.000 1.096 52 F CA 0.883 58.860 58.000 -0.039 0.000 1.275 52 F CB -0.704 38.282 39.000 -0.023 0.000 1.008 52 F HN 0.247 nan 8.300 nan 0.000 0.480 53 A N 0.676 123.413 122.820 -0.138 0.000 1.908 53 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 53 A C 2.450 179.858 177.584 -0.293 0.000 1.181 53 A CA 1.927 53.802 52.037 -0.269 0.000 0.627 53 A CB -1.005 17.921 19.000 -0.123 0.000 0.818 53 A HN 0.570 nan 8.150 nan 0.000 0.445 54 M N -1.304 118.158 119.600 -0.230 0.000 2.108 54 M HA -0.178 4.302 4.480 -0.000 0.000 0.261 54 M C 2.264 178.180 176.300 -0.639 0.000 1.066 54 M CA 1.550 56.637 55.300 -0.355 0.000 1.107 54 M CB -0.175 32.287 32.600 -0.228 0.000 1.356 54 M HN 0.260 nan 8.290 nan 0.000 0.406 55 R N 0.459 120.716 120.500 -0.404 0.000 2.081 55 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 55 R C 2.118 178.276 176.300 -0.237 0.000 1.131 55 R CA 1.291 57.221 56.100 -0.283 0.000 0.960 55 R CB -1.067 29.202 30.300 -0.052 0.000 0.856 55 R HN 0.489 nan 8.270 nan 0.000 0.436 56 L N 0.441 121.462 121.223 -0.336 0.000 2.079 56 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 56 L C 2.726 179.555 176.870 -0.069 0.000 1.081 56 L CA 1.083 55.808 54.840 -0.192 0.000 0.752 56 L CB -0.456 41.349 42.059 -0.424 0.000 0.896 56 L HN 0.201 nan 8.230 nan 0.000 0.433 57 M N -0.144 119.334 119.600 -0.203 0.000 2.117 57 M HA -0.237 4.243 4.480 -0.000 0.000 0.262 57 M C 2.206 178.485 176.300 -0.035 0.000 1.065 57 M CA 2.028 57.239 55.300 -0.148 0.000 1.114 57 M CB -0.765 31.716 32.600 -0.198 0.000 1.361 57 M HN 0.352 nan 8.290 nan 0.000 0.408 58 H N -0.190 118.845 119.070 -0.058 0.000 2.422 58 H HA -0.111 4.445 4.556 -0.000 0.000 0.298 58 H C 1.977 177.253 175.328 -0.088 0.000 1.098 58 H CA 1.174 57.188 56.048 -0.057 0.000 1.315 58 H CB -0.110 29.628 29.762 -0.040 0.000 1.382 58 H HN 0.374 nan 8.280 nan 0.000 0.523 59 L N -0.384 120.851 121.223 0.020 0.000 2.552 59 L HA 0.048 4.388 4.340 -0.000 0.000 0.227 59 L C 1.545 178.246 176.870 -0.282 0.000 1.146 59 L CA 0.585 55.364 54.840 -0.102 0.000 0.858 59 L CB 0.254 42.284 42.059 -0.048 0.000 0.969 59 L HN 0.575 nan 8.230 nan 0.000 0.451 60 G N -1.807 106.863 108.800 -0.216 0.000 2.163 60 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.213 60 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.213 60 G C -0.073 174.658 174.900 -0.281 0.000 0.991 60 G CA -0.599 44.357 45.100 -0.239 0.000 0.653 60 G HN 0.162 nan 8.290 nan 0.000 0.518 61 Y N 1.124 121.359 120.300 -0.109 0.000 2.300 61 Y HA 0.554 5.104 4.550 -0.000 0.000 0.328 61 Y C 1.371 177.164 175.900 -0.179 0.000 1.270 61 Y CA 0.226 58.248 58.100 -0.131 0.000 1.352 61 Y CB 0.888 39.255 38.460 -0.156 0.000 1.286 61 Y HN 0.024 nan 8.280 nan 0.000 0.536 62 T N 3.476 118.034 114.554 0.008 0.000 2.749 62 T HA 0.512 4.862 4.350 -0.000 0.000 0.295 62 T C -0.650 173.838 174.700 -0.353 0.000 0.936 62 T CA -0.519 61.468 62.100 -0.189 0.000 1.060 62 T CB -0.220 68.590 68.868 -0.098 0.000 0.904 62 T HN 0.551 nan 8.240 nan 0.000 0.500 63 V N 1.993 121.505 119.914 -0.671 0.000 3.012 63 V HA 0.847 4.967 4.120 -0.000 0.000 0.307 63 V C -2.116 173.371 176.094 -1.011 0.000 1.166 63 V CA -1.085 60.824 62.300 -0.651 0.000 0.974 63 V CB 1.758 33.354 31.823 -0.378 0.000 1.040 63 V HN 0.743 nan 8.190 nan 0.000 0.428 64 Y N 1.471 121.529 120.300 -0.404 0.000 2.588 64 Y HA 0.786 5.336 4.550 -0.000 0.000 0.343 64 Y C -0.219 175.546 175.900 -0.224 0.000 1.065 64 Y CA -1.112 56.754 58.100 -0.389 0.000 1.038 64 Y CB 2.435 40.467 38.460 -0.713 0.000 1.297 64 Y HN 0.631 nan 8.280 nan 0.000 0.467 65 V N 2.817 122.779 119.914 0.081 0.000 2.370 65 V HA 0.299 4.419 4.120 -0.000 0.000 0.279 65 V C -0.223 175.958 176.094 0.145 0.000 1.029 65 V CA -1.079 61.282 62.300 0.103 0.000 0.870 65 V CB 1.263 33.135 31.823 0.081 0.000 0.984 65 V HN 0.581 nan 8.190 nan 0.000 0.451 66 V N 5.190 125.219 119.914 0.192 0.000 2.617 66 V HA 0.324 4.444 4.120 -0.000 0.000 0.304 66 V C 1.527 177.692 176.094 0.118 0.000 1.040 66 V CA 1.837 64.252 62.300 0.192 0.000 1.149 66 V CB 0.146 32.072 31.823 0.172 0.000 0.914 66 V HN 1.313 nan 8.190 nan 0.000 0.487 67 G N 3.372 112.231 108.800 0.100 0.000 2.195 67 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.246 67 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.246 67 G C 0.163 175.098 174.900 0.059 0.000 0.984 67 G CA 0.068 45.208 45.100 0.068 0.000 0.633 67 G HN 0.605 nan 8.290 nan 0.000 0.525 68 E N 0.168 120.408 120.200 0.066 0.000 2.322 68 E HA 0.476 4.826 4.350 -0.000 0.000 0.257 68 E C 1.574 178.197 176.600 0.039 0.000 1.155 68 E CA 0.203 56.636 56.400 0.056 0.000 0.936 68 E CB 0.331 30.070 29.700 0.066 0.000 1.130 68 E HN 0.080 nan 8.360 nan 0.000 0.465 69 T N 0.430 115.005 114.554 0.035 0.000 2.674 69 T HA -0.117 4.233 4.350 -0.000 0.000 0.265 69 T C 1.557 176.261 174.700 0.008 0.000 1.039 69 T CA 1.922 64.035 62.100 0.022 0.000 1.150 69 T CB -0.117 68.765 68.868 0.023 0.000 0.864 69 T HN 0.412 nan 8.240 nan 0.000 0.427 70 V N -0.112 119.812 119.914 0.017 0.000 3.596 70 V HA 0.280 4.400 4.120 -0.000 0.000 0.289 70 V C 0.552 176.574 176.094 -0.119 0.000 1.336 70 V CA -0.326 61.971 62.300 -0.005 0.000 1.137 70 V CB -1.058 30.794 31.823 0.049 0.000 0.966 70 V HN 0.150 nan 8.190 nan 0.000 0.428 71 T N 5.596 120.068 114.554 -0.136 0.000 2.817 71 T HA 0.326 4.676 4.350 -0.000 0.000 0.295 71 T C -1.653 172.862 174.700 -0.308 0.000 0.958 71 T CA 0.025 61.908 62.100 -0.362 0.000 1.157 71 T CB 0.945 69.766 68.868 -0.078 0.000 0.898 71 T HN 0.603 nan 8.240 nan 0.000 0.536 72 P HA 0.311 nan 4.420 nan 0.000 0.287 72 P C -0.274 177.042 177.300 0.025 0.000 1.296 72 P CA -1.049 61.938 63.100 -0.189 0.000 0.811 72 P CB 0.833 32.394 31.700 -0.232 0.000 1.211 73 R N 0.685 121.195 120.500 0.017 0.000 2.504 73 R HA 0.107 4.447 4.340 -0.000 0.000 0.291 73 R C 0.237 176.544 176.300 0.011 0.000 0.974 73 R CA -0.116 55.990 56.100 0.009 0.000 1.077 73 R CB -0.470 29.826 30.300 -0.008 0.000 0.926 73 R HN 0.492 nan 8.270 nan 0.000 0.407 74 I N 4.178 124.637 120.570 -0.185 0.000 2.638 74 I HA 0.080 4.250 4.170 -0.000 0.000 0.286 74 I C 0.218 176.202 176.117 -0.222 0.000 1.088 74 I CA 0.419 61.428 61.300 -0.485 0.000 1.397 74 I CB 1.034 38.464 38.000 -0.951 0.000 1.414 74 I HN 0.911 nan 8.210 nan 0.000 0.566 75 T N 1.330 115.787 114.554 -0.162 0.000 2.831 75 T HA 0.261 4.611 4.350 -0.000 0.000 0.287 75 T C 0.326 174.991 174.700 -0.059 0.000 1.070 75 T CA -0.420 61.637 62.100 -0.071 0.000 1.010 75 T CB 1.353 70.217 68.868 -0.007 0.000 1.264 75 T HN 0.639 nan 8.240 nan 0.000 0.532 76 D N -0.486 119.896 120.400 -0.030 0.000 2.378 76 D HA -0.071 4.569 4.640 -0.000 0.000 0.227 76 D C 1.202 177.504 176.300 0.004 0.000 1.012 76 D CA 0.577 54.566 54.000 -0.018 0.000 0.905 76 D CB -0.226 40.566 40.800 -0.013 0.000 0.895 76 D HN 0.716 nan 8.370 nan 0.000 0.532 77 Q N -0.128 119.684 119.800 0.020 0.000 2.360 77 Q HA 0.115 4.455 4.340 -0.000 0.000 0.202 77 Q C -0.151 175.888 176.000 0.064 0.000 0.915 77 Q CA 0.153 55.982 55.803 0.043 0.000 0.943 77 Q CB 0.586 29.358 28.738 0.057 0.000 1.064 77 Q HN 0.289 nan 8.270 nan 0.000 0.511 78 D N -0.062 120.372 120.400 0.058 0.000 2.384 78 D HA 0.367 5.007 4.640 -0.000 0.000 0.250 78 D C -1.005 175.337 176.300 0.070 0.000 1.029 78 D CA -0.535 53.530 54.000 0.108 0.000 0.990 78 D CB 2.305 43.192 40.800 0.146 0.000 1.175 78 D HN -0.188 nan 8.370 nan 0.000 0.532 79 V N 1.205 121.189 119.914 0.116 0.000 2.604 79 V HA 0.459 4.579 4.120 -0.000 0.000 0.305 79 V C -1.403 174.773 176.094 0.137 0.000 1.043 79 V CA -0.736 61.615 62.300 0.085 0.000 0.888 79 V CB 1.844 33.705 31.823 0.062 0.000 0.995 79 V HN 0.331 nan 8.190 nan 0.000 0.429 80 L N 7.235 128.513 121.223 0.091 0.000 2.296 80 L HA 0.705 5.045 4.340 -0.000 0.000 0.286 80 L C -0.736 176.206 176.870 0.120 0.000 1.023 80 L CA 0.105 55.017 54.840 0.121 0.000 0.812 80 L CB 1.784 43.872 42.059 0.048 0.000 1.223 80 L HN 0.493 nan 8.230 nan 0.000 0.421 81 V N 4.936 124.946 119.914 0.160 0.000 2.347 81 V HA 0.715 4.835 4.120 -0.000 0.000 0.280 81 V C 0.599 176.778 176.094 0.142 0.000 1.021 81 V CA -0.320 62.076 62.300 0.160 0.000 0.847 81 V CB 1.030 33.000 31.823 0.244 0.000 0.990 81 V HN 0.924 nan 8.190 nan 0.000 0.444 82 G N 5.064 113.927 108.800 0.105 0.000 2.416 82 G HA2 0.746 4.706 3.960 -0.000 0.000 0.324 82 G HA3 0.746 4.706 3.960 -0.000 0.000 0.324 82 G C -0.855 174.101 174.900 0.093 0.000 1.194 82 G CA -0.534 44.619 45.100 0.089 0.000 0.922 82 G HN 0.625 nan 8.290 nan 0.000 0.467 83 I N 1.675 122.308 120.570 0.105 0.000 2.362 83 I HA 0.504 4.674 4.170 -0.000 0.000 0.289 83 I C -0.092 176.102 176.117 0.129 0.000 0.994 83 I CA -0.568 60.823 61.300 0.152 0.000 1.158 83 I CB 2.038 40.133 38.000 0.159 0.000 1.315 83 I HN 0.449 nan 8.210 nan 0.000 0.451 84 S N 3.423 119.179 115.700 0.094 0.000 2.626 84 S HA 0.427 4.897 4.470 -0.000 0.000 0.275 84 S C 0.675 175.011 174.600 -0.441 0.000 1.175 84 S CA -0.227 57.923 58.200 -0.083 0.000 0.982 84 S CB 1.414 64.568 63.200 -0.077 0.000 1.093 84 S HN 0.849 nan 8.310 nan 0.000 0.472 85 G N 2.895 111.190 108.800 -0.842 0.000 2.459 85 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 85 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 85 G C 1.638 176.108 174.900 -0.716 0.000 1.183 85 G CA 1.400 45.542 45.100 -1.597 0.000 0.776 85 G HN 1.233 nan 8.290 nan 0.000 0.552 86 S N -0.360 115.105 115.700 -0.392 0.000 2.461 86 S HA 0.293 4.763 4.470 -0.000 0.000 0.228 86 S C 2.060 176.554 174.600 -0.177 0.000 1.005 86 S CA 1.152 59.215 58.200 -0.228 0.000 0.942 86 S CB -0.278 62.832 63.200 -0.150 0.000 0.776 86 S HN 1.683 nan 8.310 nan 0.000 0.514 87 G N 1.011 109.704 108.800 -0.177 0.000 2.155 87 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.257 87 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.257 87 G C 0.474 175.328 174.900 -0.077 0.000 0.983 87 G CA 0.542 45.576 45.100 -0.110 0.000 0.676 87 G HN 0.553 nan 8.290 nan 0.000 0.528 88 E N -0.114 120.038 120.200 -0.080 0.000 2.601 88 E HA 0.094 4.444 4.350 -0.000 0.000 0.219 88 E C 0.639 177.210 176.600 -0.048 0.000 0.964 88 E CA 0.229 56.595 56.400 -0.057 0.000 1.050 88 E CB 0.342 30.009 29.700 -0.054 0.000 1.068 88 E HN 0.382 nan 8.360 nan 0.000 0.496 89 T N 2.602 117.124 114.554 -0.054 0.000 2.778 89 T HA -0.045 4.305 4.350 -0.000 0.000 0.282 89 T C 1.636 176.319 174.700 -0.028 0.000 0.983 89 T CA 0.938 63.013 62.100 -0.041 0.000 1.193 89 T CB 0.665 69.508 68.868 -0.042 0.000 0.938 89 T HN 0.253 nan 8.240 nan 0.000 0.523 90 T N 1.026 115.566 114.554 -0.023 0.000 2.746 90 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 90 T C 2.374 177.067 174.700 -0.013 0.000 1.039 90 T CA 1.232 63.322 62.100 -0.018 0.000 1.142 90 T CB -0.491 68.368 68.868 -0.015 0.000 0.866 90 T HN 0.621 nan 8.240 nan 0.000 0.444 91 S N 1.417 117.111 115.700 -0.010 0.000 2.368 91 S HA -0.074 4.396 4.470 -0.000 0.000 0.225 91 S C 2.100 176.699 174.600 -0.001 0.000 1.030 91 S CA 1.071 59.269 58.200 -0.004 0.000 0.999 91 S CB -1.104 62.094 63.200 -0.002 0.000 0.844 91 S HN 0.386 nan 8.310 nan 0.000 0.459 92 V N 1.602 121.514 119.914 -0.003 0.000 2.379 92 V HA -0.077 4.043 4.120 -0.000 0.000 0.245 92 V C 2.685 178.778 176.094 -0.001 0.000 1.044 92 V CA 1.376 63.678 62.300 0.004 0.000 1.036 92 V CB -0.747 31.079 31.823 0.004 0.000 0.664 92 V HN 0.437 nan 8.190 nan 0.000 0.453 93 V N 0.846 120.754 119.914 -0.009 0.000 2.287 93 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 93 V C 2.369 178.457 176.094 -0.010 0.000 1.053 93 V CA 2.246 64.539 62.300 -0.012 0.000 1.027 93 V CB -0.846 30.966 31.823 -0.018 0.000 0.646 93 V HN 0.560 nan 8.190 nan 0.000 0.447 94 N N 0.013 118.708 118.700 -0.009 0.000 2.142 94 N HA -0.059 4.681 4.740 -0.000 0.000 0.186 94 N C 1.742 177.247 175.510 -0.009 0.000 1.023 94 N CA 1.482 54.527 53.050 -0.009 0.000 0.852 94 N CB -0.341 38.141 38.487 -0.008 0.000 0.998 94 N HN 0.431 nan 8.380 nan 0.000 0.424 95 I N 0.548 121.115 120.570 -0.004 0.000 2.252 95 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 95 I C 1.961 178.071 176.117 -0.011 0.000 1.102 95 I CA 0.815 62.112 61.300 -0.005 0.000 1.385 95 I CB -0.111 37.894 38.000 0.009 0.000 1.064 95 I HN 0.025 nan 8.210 nan 0.000 0.414 96 S N 0.372 116.069 115.700 -0.005 0.000 2.382 96 S HA -0.202 4.268 4.470 -0.000 0.000 0.228 96 S C 1.964 176.554 174.600 -0.016 0.000 1.027 96 S CA 1.234 59.429 58.200 -0.007 0.000 0.991 96 S CB -0.202 62.999 63.200 0.002 0.000 0.823 96 S HN 0.224 nan 8.310 nan 0.000 0.469 97 K N 2.278 122.668 120.400 -0.016 0.000 2.057 97 K HA -0.022 4.298 4.320 -0.000 0.000 0.207 97 K C 1.945 178.531 176.600 -0.024 0.000 1.049 97 K CA 1.396 57.672 56.287 -0.018 0.000 0.931 97 K CB -0.434 32.057 32.500 -0.016 0.000 0.714 97 K HN 0.071 nan 8.250 nan 0.000 0.440 98 K N 0.621 121.005 120.400 -0.026 0.000 2.026 98 K HA 0.023 4.343 4.320 -0.000 0.000 0.208 98 K C 1.812 178.383 176.600 -0.049 0.000 1.048 98 K CA 1.738 58.005 56.287 -0.034 0.000 0.929 98 K CB -0.896 31.585 32.500 -0.032 0.000 0.713 98 K HN 0.136 nan 8.250 nan 0.000 0.439 99 A N 1.239 124.024 122.820 -0.058 0.000 1.883 99 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 99 A C 1.998 179.544 177.584 -0.063 0.000 1.186 99 A CA 1.869 53.856 52.037 -0.084 0.000 0.624 99 A CB -0.500 18.445 19.000 -0.091 0.000 0.822 99 A HN 0.220 nan 8.150 nan 0.000 0.444 100 K N 0.032 120.407 120.400 -0.041 0.000 2.097 100 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 100 K C 1.456 178.038 176.600 -0.029 0.000 1.049 100 K CA 1.444 57.713 56.287 -0.030 0.000 0.933 100 K CB -0.569 31.919 32.500 -0.020 0.000 0.717 100 K HN 0.483 nan 8.250 nan 0.000 0.442 101 D N 0.711 121.093 120.400 -0.030 0.000 2.178 101 D HA -0.075 4.565 4.640 -0.000 0.000 0.202 101 D C 1.938 178.219 176.300 -0.031 0.000 0.974 101 D CA 0.676 54.660 54.000 -0.027 0.000 0.841 101 D CB -0.099 40.686 40.800 -0.025 0.000 0.953 101 D HN 0.189 nan 8.370 nan 0.000 0.478 102 I N -0.270 120.274 120.570 -0.043 0.000 2.493 102 I HA -0.087 4.083 4.170 -0.000 0.000 0.254 102 I C 1.684 177.776 176.117 -0.042 0.000 1.160 102 I CA 1.121 62.392 61.300 -0.048 0.000 1.445 102 I CB 0.025 37.981 38.000 -0.073 0.000 1.086 102 I HN 0.147 nan 8.210 nan 0.000 0.433 103 G N 0.315 109.091 108.800 -0.040 0.000 2.175 103 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.182 103 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.182 103 G C 0.483 175.365 174.900 -0.031 0.000 1.003 103 G CA 0.172 45.255 45.100 -0.029 0.000 0.666 103 G HN 0.321 nan 8.290 nan 0.000 0.506 104 S N 0.452 116.121 115.700 -0.051 0.000 2.573 104 S HA 0.481 4.951 4.470 -0.000 0.000 0.277 104 S C 0.910 175.497 174.600 -0.023 0.000 1.346 104 S CA 0.070 58.240 58.200 -0.049 0.000 1.034 104 S CB 0.493 63.634 63.200 -0.098 0.000 0.879 104 S HN 0.308 nan 8.310 nan 0.000 0.528 105 K N 1.430 121.827 120.400 -0.005 0.000 2.126 105 K HA 0.422 4.742 4.320 -0.000 0.000 0.257 105 K C -0.595 176.014 176.600 0.014 0.000 1.007 105 K CA -0.529 55.763 56.287 0.008 0.000 0.928 105 K CB 0.812 33.323 32.500 0.019 0.000 1.013 105 K HN 0.512 nan 8.250 nan 0.000 0.473 106 L N 1.138 122.372 121.223 0.018 0.000 2.409 106 L HA 0.325 4.665 4.340 -0.000 0.000 0.272 106 L C -1.398 175.493 176.870 0.036 0.000 0.980 106 L CA -0.679 54.177 54.840 0.027 0.000 0.826 106 L CB 2.022 44.089 42.059 0.014 0.000 1.268 106 L HN 0.255 nan 8.230 nan 0.000 0.407 107 V N 4.487 124.434 119.914 0.054 0.000 2.398 107 V HA 0.842 4.962 4.120 -0.000 0.000 0.286 107 V C 0.250 176.378 176.094 0.058 0.000 1.026 107 V CA -0.368 61.967 62.300 0.058 0.000 0.868 107 V CB 1.330 33.203 31.823 0.083 0.000 0.982 107 V HN 0.945 nan 8.190 nan 0.000 0.443 108 A N 4.830 127.674 122.820 0.040 0.000 2.288 108 A HA 0.777 5.097 4.320 -0.000 0.000 0.320 108 A C -0.607 177.001 177.584 0.041 0.000 1.217 108 A CA -0.482 51.578 52.037 0.037 0.000 0.840 108 A CB 1.169 20.178 19.000 0.015 0.000 1.179 108 A HN 0.674 nan 8.150 nan 0.000 0.504 109 V N 2.860 122.818 119.914 0.073 0.000 2.311 109 V HA 0.667 4.787 4.120 -0.000 0.000 0.275 109 V C 0.345 176.563 176.094 0.206 0.000 1.022 109 V CA 0.028 62.389 62.300 0.102 0.000 0.830 109 V CB 0.674 32.561 31.823 0.107 0.000 1.012 109 V HN 1.037 nan 8.190 nan 0.000 0.452 110 T N 2.683 117.335 114.554 0.163 0.000 2.821 110 T HA 0.553 4.903 4.350 -0.000 0.000 0.306 110 T C 0.897 175.627 174.700 0.050 0.000 1.313 110 T CA 0.343 62.461 62.100 0.031 0.000 1.012 110 T CB 1.944 70.772 68.868 -0.066 0.000 1.298 110 T HN 0.614 nan 8.240 nan 0.000 0.502 111 G N 1.472 110.174 108.800 -0.165 0.000 2.939 111 G HA2 0.221 4.181 3.960 -0.000 0.000 0.210 111 G HA3 0.221 4.181 3.960 -0.000 0.000 0.210 111 G C 0.142 175.000 174.900 -0.070 0.000 1.160 111 G CA 0.086 45.154 45.100 -0.053 0.000 0.770 111 G HN 0.436 nan 8.290 nan 0.000 0.543 112 K N 0.834 121.177 120.400 -0.095 0.000 2.572 112 K HA 0.214 4.534 4.320 -0.000 0.000 0.244 112 K C 0.841 177.407 176.600 -0.057 0.000 0.965 112 K CA -0.588 55.654 56.287 -0.076 0.000 0.943 112 K CB 1.671 34.115 32.500 -0.093 0.000 1.154 112 K HN 0.392 nan 8.250 nan 0.000 0.447 113 R N -0.100 120.373 120.500 -0.044 0.000 2.237 113 R HA -0.012 4.328 4.340 -0.000 0.000 0.219 113 R C -0.242 176.038 176.300 -0.033 0.000 1.080 113 R CA 1.080 57.158 56.100 -0.037 0.000 0.995 113 R CB 0.161 30.441 30.300 -0.033 0.000 0.875 113 R HN 0.138 nan 8.270 nan 0.000 0.462 114 D N 1.132 121.510 120.400 -0.035 0.000 2.402 114 D HA 0.042 4.682 4.640 -0.000 0.000 0.216 114 D C 0.014 176.295 176.300 -0.033 0.000 1.128 114 D CA 0.149 54.130 54.000 -0.031 0.000 0.833 114 D CB 0.750 41.533 40.800 -0.028 0.000 0.971 114 D HN 0.319 nan 8.370 nan 0.000 0.503 115 S N -1.183 114.493 115.700 -0.040 0.000 2.608 115 S HA 0.181 4.651 4.470 -0.000 0.000 0.261 115 S C 1.615 176.194 174.600 -0.035 0.000 1.314 115 S CA -0.457 57.717 58.200 -0.044 0.000 0.992 115 S CB 1.723 64.887 63.200 -0.060 0.000 0.935 115 S HN -0.077 nan 8.310 nan 0.000 0.564 116 S N 0.456 116.136 115.700 -0.034 0.000 2.365 116 S HA -0.131 4.339 4.470 -0.000 0.000 0.225 116 S C 1.697 176.282 174.600 -0.025 0.000 1.039 116 S CA 1.456 59.640 58.200 -0.027 0.000 1.033 116 S CB -0.778 62.405 63.200 -0.027 0.000 0.887 116 S HN 0.643 nan 8.310 nan 0.000 0.447 117 L N 1.609 122.815 121.223 -0.029 0.000 2.056 117 L HA 0.034 4.374 4.340 -0.000 0.000 0.207 117 L C 2.374 179.234 176.870 -0.018 0.000 1.078 117 L CA 1.824 56.651 54.840 -0.022 0.000 0.749 117 L CB -1.007 41.037 42.059 -0.025 0.000 0.901 117 L HN 0.251 nan 8.230 nan 0.000 0.433 118 A N -0.829 121.977 122.820 -0.024 0.000 1.902 118 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 118 A C 2.324 179.899 177.584 -0.016 0.000 1.181 118 A CA 1.809 53.834 52.037 -0.020 0.000 0.623 118 A CB -0.492 18.492 19.000 -0.028 0.000 0.818 118 A HN 0.467 nan 8.150 nan 0.000 0.443 119 K N -0.570 119.819 120.400 -0.018 0.000 2.288 119 K HA -0.065 4.255 4.320 -0.000 0.000 0.201 119 K C 1.943 178.536 176.600 -0.011 0.000 1.048 119 K CA 1.466 57.744 56.287 -0.015 0.000 0.956 119 K CB -0.244 32.246 32.500 -0.016 0.000 0.746 119 K HN 0.842 nan 8.250 nan 0.000 0.461 120 M N -1.228 118.365 119.600 -0.011 0.000 2.556 120 M HA 0.221 4.701 4.480 -0.000 0.000 0.245 120 M C 0.613 176.910 176.300 -0.005 0.000 1.128 120 M CA 0.138 55.433 55.300 -0.008 0.000 1.069 120 M CB 0.269 32.863 32.600 -0.010 0.000 1.469 120 M HN -0.205 nan 8.290 nan 0.000 0.494 121 A N 1.371 124.190 122.820 -0.002 0.000 2.302 121 A HA 0.249 4.569 4.320 -0.000 0.000 0.285 121 A C 0.392 177.979 177.584 0.005 0.000 1.105 121 A CA -0.517 51.522 52.037 0.004 0.000 0.816 121 A CB 0.380 19.384 19.000 0.007 0.000 1.067 121 A HN 0.455 nan 8.150 nan 0.000 0.489 122 D N -0.006 120.399 120.400 0.010 0.000 2.149 122 D HA 0.005 4.645 4.640 -0.000 0.000 0.201 122 D C -0.009 176.299 176.300 0.013 0.000 0.972 122 D CA 1.577 55.584 54.000 0.011 0.000 0.835 122 D CB 0.186 40.995 40.800 0.014 0.000 0.966 122 D HN 0.223 nan 8.370 nan 0.000 0.476 123 V N 1.433 121.357 119.914 0.018 0.000 2.577 123 V HA 0.233 4.353 4.120 -0.000 0.000 0.303 123 V C -0.277 175.825 176.094 0.013 0.000 1.042 123 V CA -0.748 61.563 62.300 0.018 0.000 0.872 123 V CB 2.763 34.605 31.823 0.032 0.000 0.998 123 V HN -0.244 nan 8.190 nan 0.000 0.423 124 V N 5.701 125.615 119.914 -0.000 0.000 2.334 124 V HA 0.446 4.566 4.120 -0.000 0.000 0.281 124 V C -0.078 175.994 176.094 -0.036 0.000 1.016 124 V CA -0.486 61.807 62.300 -0.012 0.000 0.832 124 V CB 1.484 33.297 31.823 -0.017 0.000 0.999 124 V HN 0.744 nan 8.190 nan 0.000 0.439 125 M N 5.866 125.433 119.600 -0.055 0.000 2.069 125 M HA 0.370 4.850 4.480 -0.000 0.000 0.349 125 M C -0.482 175.729 176.300 -0.148 0.000 1.194 125 M CA -0.794 54.416 55.300 -0.150 0.000 1.081 125 M CB 0.976 33.444 32.600 -0.219 0.000 1.500 125 M HN 0.377 nan 8.290 nan 0.000 0.438 126 V N 5.892 125.727 119.914 -0.132 0.000 2.389 126 V HA 0.304 4.424 4.120 -0.000 0.000 0.264 126 V C -0.038 175.995 176.094 -0.102 0.000 1.049 126 V CA -0.518 61.734 62.300 -0.079 0.000 0.932 126 V CB 0.698 32.487 31.823 -0.057 0.000 1.011 126 V HN 0.500 nan 8.190 nan 0.000 0.475 127 V N 6.173 126.075 119.914 -0.020 0.000 2.378 127 V HA 0.383 4.503 4.120 -0.000 0.000 0.288 127 V C 0.220 176.416 176.094 0.169 0.000 1.016 127 V CA -0.971 61.322 62.300 -0.011 0.000 0.840 127 V CB 1.558 33.313 31.823 -0.115 0.000 0.994 127 V HN 0.788 nan 8.190 nan 0.000 0.431 128 K N 2.551 123.015 120.400 0.106 0.000 2.118 128 K HA 0.541 4.861 4.320 -0.000 0.000 0.264 128 K C 1.087 177.822 176.600 0.225 0.000 1.000 128 K CA 0.130 56.502 56.287 0.142 0.000 0.929 128 K CB 1.763 34.293 32.500 0.050 0.000 1.021 128 K HN 0.760 nan 8.250 nan 0.000 0.463 129 G N 1.751 110.688 108.800 0.229 0.000 2.632 129 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.220 129 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.220 129 G C -0.163 174.873 174.900 0.227 0.000 1.439 129 G CA 0.058 45.290 45.100 0.219 0.000 0.934 129 G HN 0.507 nan 8.290 nan 0.000 0.536 130 K N 0.820 121.310 120.400 0.150 0.000 2.401 130 K HA 0.232 4.552 4.320 -0.000 0.000 0.278 130 K C 0.096 176.735 176.600 0.065 0.000 1.018 130 K CA -0.012 56.357 56.287 0.137 0.000 0.981 130 K CB 0.291 32.832 32.500 0.068 0.000 0.933 130 K HN 0.168 nan 8.250 nan 0.000 0.477 131 M N 3.728 123.331 119.600 0.005 0.000 2.283 131 M HA 0.114 4.594 4.480 -0.000 0.000 0.314 131 M C 1.332 177.589 176.300 -0.071 0.000 1.153 131 M CA -0.146 55.091 55.300 -0.105 0.000 1.084 131 M CB 1.028 33.483 32.600 -0.242 0.000 1.468 131 M HN 0.571 nan 8.290 nan 0.000 0.474 132 K N 0.538 120.883 120.400 -0.092 0.000 2.044 132 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 132 K C 1.079 177.650 176.600 -0.048 0.000 1.049 132 K CA 1.758 58.003 56.287 -0.071 0.000 0.927 132 K CB -0.022 32.424 32.500 -0.090 0.000 0.713 132 K HN 0.593 nan 8.250 nan 0.000 0.443 133 Q N 0.203 119.973 119.800 -0.050 0.000 2.204 133 Q HA 0.079 4.419 4.340 -0.000 0.000 0.209 133 Q C -0.673 175.314 176.000 -0.022 0.000 0.861 133 Q CA -0.156 55.628 55.803 -0.031 0.000 0.971 133 Q CB 0.864 29.585 28.738 -0.029 0.000 1.095 133 Q HN 0.203 nan 8.270 nan 0.000 0.486 134 E N 1.252 121.440 120.200 -0.019 0.000 2.156 134 E HA 0.201 4.551 4.350 -0.000 0.000 0.279 134 E C -0.729 175.880 176.600 0.014 0.000 0.965 134 E CA -0.650 55.751 56.400 0.003 0.000 0.789 134 E CB 0.887 30.596 29.700 0.015 0.000 1.098 134 E HN 0.031 nan 8.360 nan 0.000 0.397 135 R N 3.592 124.103 120.500 0.018 0.000 2.370 135 R HA -0.033 4.307 4.340 -0.000 0.000 0.309 135 R C 0.448 176.763 176.300 0.026 0.000 1.059 135 R CA 0.251 56.362 56.100 0.018 0.000 0.981 135 R CB 0.424 30.734 30.300 0.017 0.000 0.972 135 R HN 0.712 nan 8.270 nan 0.000 0.437 136 D N 3.047 123.460 120.400 0.022 0.000 2.149 136 D HA -0.193 4.447 4.640 -0.000 0.000 0.198 136 D C 0.830 177.146 176.300 0.027 0.000 0.990 136 D CA 1.656 55.671 54.000 0.026 0.000 0.839 136 D CB 0.435 41.246 40.800 0.018 0.000 0.948 136 D HN 0.653 nan 8.370 nan 0.000 0.460 137 E N -0.265 119.949 120.200 0.023 0.000 2.153 137 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 137 E C 1.982 178.601 176.600 0.031 0.000 0.988 137 E CA 0.565 56.980 56.400 0.024 0.000 0.811 137 E CB 0.029 29.740 29.700 0.019 0.000 0.746 137 E HN 0.402 nan 8.360 nan 0.000 0.466 138 I N 0.196 120.786 120.570 0.032 0.000 2.233 138 I HA -0.166 4.004 4.170 -0.000 0.000 0.243 138 I C 2.258 178.402 176.117 0.046 0.000 1.093 138 I CA 0.763 62.087 61.300 0.039 0.000 1.380 138 I CB -0.896 37.126 38.000 0.036 0.000 1.067 138 I HN 0.202 nan 8.210 nan 0.000 0.413 139 L N 0.878 122.128 121.223 0.045 0.000 2.046 139 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 139 L C 2.554 179.454 176.870 0.050 0.000 1.077 139 L CA 1.796 56.661 54.840 0.043 0.000 0.747 139 L CB -0.596 41.495 42.059 0.052 0.000 0.896 139 L HN 0.077 nan 8.230 nan 0.000 0.432 140 S N -1.126 114.602 115.700 0.047 0.000 2.402 140 S HA -0.187 4.283 4.470 -0.000 0.000 0.229 140 S C 1.805 176.438 174.600 0.055 0.000 1.021 140 S CA 1.092 59.321 58.200 0.048 0.000 0.974 140 S CB -0.204 63.017 63.200 0.035 0.000 0.800 140 S HN 0.537 nan 8.310 nan 0.000 0.484 141 Q N 1.455 121.288 119.800 0.055 0.000 2.083 141 Q HA 0.112 4.452 4.340 -0.000 0.000 0.198 141 Q C 1.821 177.871 176.000 0.083 0.000 0.969 141 Q CA 1.363 57.200 55.803 0.057 0.000 0.838 141 Q CB -0.393 28.374 28.738 0.049 0.000 0.900 141 Q HN 0.509 nan 8.270 nan 0.000 0.436 142 L N -0.797 120.496 121.223 0.116 0.000 2.179 142 L HA 0.192 4.532 4.340 -0.000 0.000 0.208 142 L C 0.572 177.623 176.870 0.301 0.000 1.096 142 L CA 0.663 55.630 54.840 0.211 0.000 0.779 142 L CB -0.017 42.181 42.059 0.232 0.000 0.922 142 L HN 0.166 nan 8.230 nan 0.000 0.443 143 A N 0.300 123.248 122.820 0.213 0.000 3.216 143 A HA 0.443 4.763 4.320 -0.000 0.000 0.321 143 A C -2.532 175.128 177.584 0.125 0.000 1.042 143 A CA -1.043 51.138 52.037 0.240 0.000 0.838 143 A CB -0.182 18.915 19.000 0.161 0.000 1.136 143 A HN -0.121 nan 8.150 nan 0.000 0.483 144 P HA 0.320 nan 4.420 nan 0.000 0.274 144 P C 0.555 177.892 177.300 0.062 0.000 1.237 144 P CA 0.173 63.312 63.100 0.064 0.000 0.793 144 P CB 0.762 32.490 31.700 0.047 0.000 0.977 145 L N -0.093 121.159 121.223 0.047 0.000 3.843 145 L HA -0.280 4.060 4.340 -0.000 0.000 0.411 145 L C 1.107 178.012 176.870 0.058 0.000 1.205 145 L CA 0.681 55.546 54.840 0.041 0.000 0.945 145 L CB -2.656 39.424 42.059 0.036 0.000 1.929 145 L HN 0.892 nan 8.230 nan 0.000 0.934 146 G N -2.168 106.675 108.800 0.072 0.000 2.143 146 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.249 146 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.249 146 G C 0.623 175.620 174.900 0.162 0.000 0.981 146 G CA 0.690 45.860 45.100 0.117 0.000 0.665 146 G HN 0.343 nan 8.290 nan 0.000 0.528 147 T N 0.171 114.800 114.554 0.126 0.000 2.699 147 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 147 T C 2.321 177.087 174.700 0.110 0.000 1.036 147 T CA 2.144 64.326 62.100 0.135 0.000 1.147 147 T CB -0.171 68.799 68.868 0.170 0.000 0.862 147 T HN 0.379 nan 8.240 nan 0.000 0.446 148 M N 0.550 120.186 119.600 0.060 0.000 2.200 148 M HA 0.116 4.596 4.480 -0.000 0.000 0.265 148 M C 1.748 178.050 176.300 0.002 0.000 1.066 148 M CA 1.071 56.335 55.300 -0.061 0.000 1.127 148 M CB -0.741 31.707 32.600 -0.254 0.000 1.379 148 M HN 0.308 nan 8.290 nan 0.000 0.420 149 F N 0.840 120.783 119.950 -0.011 0.000 2.095 149 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 149 F C 1.850 177.660 175.800 0.016 0.000 1.104 149 F CA 2.260 60.264 58.000 0.007 0.000 1.232 149 F CB -0.503 38.499 39.000 0.003 0.000 0.987 149 F HN 0.267 nan 8.300 nan 0.000 0.475 150 E N 0.575 120.715 120.200 -0.100 0.000 2.051 150 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 150 E C 2.326 178.818 176.600 -0.180 0.000 0.991 150 E CA 1.713 58.011 56.400 -0.171 0.000 0.799 150 E CB -0.399 29.339 29.700 0.064 0.000 0.748 150 E HN 0.469 nan 8.360 nan 0.000 0.449 151 L N 0.645 121.821 121.223 -0.078 0.000 2.046 151 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 151 L C 2.546 179.363 176.870 -0.088 0.000 1.077 151 L CA 1.277 56.090 54.840 -0.045 0.000 0.747 151 L CB -0.606 41.460 42.059 0.011 0.000 0.896 151 L HN 0.184 nan 8.230 nan 0.000 0.432 152 T N -0.221 114.251 114.554 -0.137 0.000 2.821 152 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 152 T C 2.025 176.640 174.700 -0.142 0.000 1.046 152 T CA 1.187 63.225 62.100 -0.102 0.000 1.139 152 T CB -0.199 68.629 68.868 -0.066 0.000 0.871 152 T HN 0.431 nan 8.240 nan 0.000 0.454 153 A N 1.352 123.956 122.820 -0.359 0.000 1.898 153 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 153 A C 2.242 179.758 177.584 -0.114 0.000 1.181 153 A CA 1.719 53.572 52.037 -0.307 0.000 0.620 153 A CB -0.644 17.948 19.000 -0.680 0.000 0.819 153 A HN 0.400 nan 8.150 nan 0.000 0.442 154 M N 0.020 119.546 119.600 -0.124 0.000 2.117 154 M HA -0.037 4.443 4.480 -0.000 0.000 0.262 154 M C 1.801 178.074 176.300 -0.045 0.000 1.065 154 M CA 1.592 56.856 55.300 -0.061 0.000 1.114 154 M CB -0.573 32.012 32.600 -0.025 0.000 1.361 154 M HN 0.395 nan 8.290 nan 0.000 0.408 155 I N -0.893 119.663 120.570 -0.022 0.000 2.252 155 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 155 I C 2.199 178.314 176.117 -0.004 0.000 1.102 155 I CA 1.107 62.405 61.300 -0.004 0.000 1.385 155 I CB -0.593 37.417 38.000 0.016 0.000 1.064 155 I HN 0.320 nan 8.210 nan 0.000 0.414 156 F N 1.797 121.688 119.950 -0.099 0.000 2.095 156 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 156 F C 2.125 177.850 175.800 -0.125 0.000 1.104 156 F CA 1.746 59.684 58.000 -0.103 0.000 1.232 156 F CB -0.463 38.461 39.000 -0.127 0.000 0.987 156 F HN -0.105 nan 8.300 nan 0.000 0.475 157 L N -0.051 120.859 121.223 -0.521 0.000 2.093 157 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 157 L C 2.160 178.825 176.870 -0.342 0.000 1.085 157 L CA 1.315 55.734 54.840 -0.700 0.000 0.755 157 L CB -0.812 40.866 42.059 -0.635 0.000 0.904 157 L HN 0.100 nan 8.230 nan 0.000 0.435 158 D N 0.165 120.462 120.400 -0.172 0.000 2.178 158 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 158 D C 2.226 178.467 176.300 -0.099 0.000 0.974 158 D CA 1.349 55.310 54.000 -0.066 0.000 0.841 158 D CB 0.120 40.908 40.800 -0.020 0.000 0.953 158 D HN 0.305 nan 8.370 nan 0.000 0.478 159 A N 0.890 123.611 122.820 -0.165 0.000 1.933 159 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 159 A C 2.187 179.664 177.584 -0.178 0.000 1.175 159 A CA 0.840 52.796 52.037 -0.135 0.000 0.628 159 A CB -0.667 18.278 19.000 -0.092 0.000 0.814 159 A HN 0.229 nan 8.150 nan 0.000 0.444 160 L N -0.118 120.884 121.223 -0.368 0.000 2.046 160 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 160 L C 2.386 179.212 176.870 -0.073 0.000 1.077 160 L CA 1.783 56.449 54.840 -0.289 0.000 0.747 160 L CB -0.377 41.351 42.059 -0.550 0.000 0.896 160 L HN 0.161 nan 8.230 nan 0.000 0.432 161 V N -0.079 119.824 119.914 -0.019 0.000 2.343 161 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 161 V C 2.783 178.888 176.094 0.017 0.000 1.051 161 V CA 1.652 63.982 62.300 0.051 0.000 1.036 161 V CB -1.309 30.561 31.823 0.079 0.000 0.654 161 V HN 0.617 nan 8.190 nan 0.000 0.451 162 A N -0.048 122.768 122.820 -0.008 0.000 1.908 162 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 162 A C 2.194 179.774 177.584 -0.007 0.000 1.181 162 A CA 2.254 54.288 52.037 -0.006 0.000 0.627 162 A CB -0.536 18.457 19.000 -0.011 0.000 0.818 162 A HN 0.590 nan 8.150 nan 0.000 0.445 163 E N 0.233 120.426 120.200 -0.012 0.000 2.051 163 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 163 E C 1.711 178.309 176.600 -0.003 0.000 0.991 163 E CA 1.591 57.988 56.400 -0.006 0.000 0.799 163 E CB -0.391 29.307 29.700 -0.004 0.000 0.748 163 E HN 0.639 nan 8.360 nan 0.000 0.449 164 I N -0.056 120.523 120.570 0.015 0.000 2.226 164 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 164 I C 2.512 178.625 176.117 -0.007 0.000 1.100 164 I CA 1.107 62.425 61.300 0.031 0.000 1.374 164 I CB -0.285 37.776 38.000 0.102 0.000 1.057 164 I HN 0.222 nan 8.210 nan 0.000 0.413 165 M N -0.420 119.176 119.600 -0.006 0.000 2.082 165 M HA -0.285 4.195 4.480 -0.000 0.000 0.258 165 M C 2.461 178.733 176.300 -0.047 0.000 1.069 165 M CA 1.880 57.165 55.300 -0.024 0.000 1.102 165 M CB -0.408 32.187 32.600 -0.009 0.000 1.336 165 M HN 0.324 nan 8.290 nan 0.000 0.404 166 M N 0.377 119.954 119.600 -0.038 0.000 2.086 166 M HA -0.227 4.253 4.480 -0.000 0.000 0.261 166 M C 1.904 178.121 176.300 -0.138 0.000 1.067 166 M CA 1.947 57.223 55.300 -0.040 0.000 1.116 166 M CB -0.654 31.939 32.600 -0.012 0.000 1.348 166 M HN 0.318 nan 8.290 nan 0.000 0.407 167 Q N 0.049 119.763 119.800 -0.143 0.000 2.135 167 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 167 Q C 1.463 177.190 176.000 -0.455 0.000 0.981 167 Q CA 1.480 57.148 55.803 -0.225 0.000 0.856 167 Q CB -0.095 28.583 28.738 -0.100 0.000 0.902 167 Q HN 0.574 nan 8.270 nan 0.000 0.425 168 K N -0.423 119.782 120.400 -0.325 0.000 2.404 168 K HA 0.025 4.345 4.320 -0.000 0.000 0.194 168 K C -0.596 175.860 176.600 -0.240 0.000 1.023 168 K CA -0.005 56.111 56.287 -0.286 0.000 1.094 168 K CB 0.446 32.861 32.500 -0.141 0.000 0.841 168 K HN 0.235 nan 8.250 nan 0.000 0.523 169 H N -0.299 118.762 119.070 -0.015 0.000 2.791 169 H HA -0.171 4.385 4.556 -0.000 0.000 0.302 169 H C -0.466 174.846 175.328 -0.026 0.000 1.198 169 H CA 0.622 56.660 56.048 -0.018 0.000 1.145 169 H CB -2.529 27.223 29.762 -0.017 0.000 1.385 169 H HN 0.183 nan 8.280 nan 0.000 0.409 170 L N 0.913 122.149 121.223 0.021 0.000 2.357 170 L HA 0.432 4.772 4.340 -0.000 0.000 0.273 170 L C 1.345 178.213 176.870 -0.003 0.000 1.080 170 L CA -0.213 54.625 54.840 -0.003 0.000 0.803 170 L CB 1.654 43.692 42.059 -0.036 0.000 1.174 170 L HN 0.295 nan 8.230 nan 0.000 0.443 171 T N -3.150 111.395 114.554 -0.015 0.000 2.919 171 T HA 0.211 4.561 4.350 -0.000 0.000 0.282 171 T C 0.756 175.429 174.700 -0.046 0.000 1.020 171 T CA -0.718 61.368 62.100 -0.023 0.000 0.994 171 T CB 1.639 70.494 68.868 -0.022 0.000 1.180 171 T HN 0.700 nan 8.240 nan 0.000 0.566 172 E N 0.420 120.590 120.200 -0.051 0.000 2.130 172 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 172 E C 2.424 178.954 176.600 -0.118 0.000 0.998 172 E CA 1.847 58.199 56.400 -0.080 0.000 0.806 172 E CB -0.549 29.110 29.700 -0.068 0.000 0.738 172 E HN 0.746 nan 8.360 nan 0.000 0.459 173 K N 1.094 121.439 120.400 -0.092 0.000 2.103 173 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 173 K C 1.657 178.189 176.600 -0.113 0.000 1.048 173 K CA 1.885 58.112 56.287 -0.100 0.000 0.930 173 K CB -0.857 31.604 32.500 -0.065 0.000 0.716 173 K HN 0.272 nan 8.250 nan 0.000 0.444 174 D N 0.179 120.524 120.400 -0.092 0.000 2.144 174 D HA -0.079 4.561 4.640 -0.000 0.000 0.199 174 D C 1.833 178.062 176.300 -0.118 0.000 0.984 174 D CA 1.147 55.095 54.000 -0.086 0.000 0.834 174 D CB 0.035 40.797 40.800 -0.063 0.000 0.955 174 D HN 0.276 nan 8.370 nan 0.000 0.465 175 L N 1.019 122.153 121.223 -0.149 0.000 2.156 175 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 175 L C 2.277 178.907 176.870 -0.400 0.000 1.095 175 L CA 1.081 55.800 54.840 -0.203 0.000 0.770 175 L CB -0.542 41.414 42.059 -0.173 0.000 0.914 175 L HN -0.023 nan 8.230 nan 0.000 0.439 176 E N -0.222 119.707 120.200 -0.453 0.000 2.160 176 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 176 E C 2.188 178.571 176.600 -0.361 0.000 0.991 176 E CA 1.004 56.985 56.400 -0.698 0.000 0.810 176 E CB 0.019 29.478 29.700 -0.401 0.000 0.742 176 E HN 0.485 nan 8.360 nan 0.000 0.466 177 A N 0.720 123.431 122.820 -0.181 0.000 2.070 177 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 177 A C 1.957 179.531 177.584 -0.017 0.000 1.159 177 A CA 1.157 53.153 52.037 -0.068 0.000 0.656 177 A CB -0.171 18.794 19.000 -0.059 0.000 0.800 177 A HN 0.145 nan 8.150 nan 0.000 0.453 178 R N -1.220 119.259 120.500 -0.035 0.000 2.307 178 R HA 0.075 4.415 4.340 -0.000 0.000 0.200 178 R C 0.145 176.525 176.300 0.133 0.000 0.893 178 R CA 0.173 56.297 56.100 0.041 0.000 1.042 178 R CB -0.012 30.316 30.300 0.046 0.000 1.059 178 R HN 0.802 nan 8.270 nan 0.000 0.530 179 H N 0.677 119.665 119.070 -0.137 0.000 2.707 179 H HA 0.386 4.942 4.556 0.000 0.000 0.359 179 H C -0.351 174.960 175.328 -0.030 0.000 1.113 179 H CA -1.228 54.735 56.048 -0.142 0.000 1.422 179 H CB 0.425 29.904 29.762 -0.470 0.000 1.443 179 H HN 0.002 nan 8.280 nan 0.000 0.591 180 A N 2.502 125.321 122.820 -0.002 0.000 2.462 180 A HA 0.373 4.693 4.320 -0.000 0.000 0.243 180 A C 1.323 178.747 177.584 -0.266 0.000 1.076 180 A CA 0.060 52.045 52.037 -0.087 0.000 0.773 180 A CB -0.054 18.933 19.000 -0.021 0.000 1.010 180 A HN 1.091 nan 8.150 nan 0.000 0.493 181 V N 0.489 120.293 119.914 -0.184 0.000 3.502 181 V HA 0.176 4.296 4.120 -0.000 0.000 0.288 181 V C 1.421 177.449 176.094 -0.109 0.000 1.461 181 V CA 0.561 62.742 62.300 -0.198 0.000 1.029 181 V CB -0.957 30.776 31.823 -0.149 0.000 0.843 181 V HN 0.718 nan 8.190 nan 0.000 0.438 182 L N 0.288 121.467 121.223 -0.075 0.000 2.093 182 L HA 0.052 4.392 4.340 -0.000 0.000 0.208 182 L C 2.669 179.512 176.870 -0.045 0.000 1.085 182 L CA 1.665 56.477 54.840 -0.048 0.000 0.755 182 L CB -0.313 41.727 42.059 -0.032 0.000 0.904 182 L HN 0.353 nan 8.230 nan 0.000 0.435 183 E N -0.649 119.520 120.200 -0.050 0.000 2.447 183 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 183 E C 1.443 178.015 176.600 -0.047 0.000 1.028 183 E CA 0.432 56.807 56.400 -0.041 0.000 0.876 183 E CB 0.561 30.241 29.700 -0.034 0.000 0.885 183 E HN 0.408 nan 8.360 nan 0.000 0.500 184 E N 0.297 120.456 120.200 -0.068 0.000 2.330 184 E HA 0.166 4.516 4.350 -0.000 0.000 0.200 184 E C 0.680 177.245 176.600 -0.058 0.000 0.922 184 E CA 0.860 57.219 56.400 -0.068 0.000 0.935 184 E CB 0.554 30.190 29.700 -0.106 0.000 0.917 184 E HN 0.156 nan 8.360 nan 0.000 0.491 185 G N 0.000 108.761 108.800 -0.064 0.000 5.446 185 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 185 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 185 G CA 0.000 45.072 45.100 -0.046 0.000 0.502 185 G HN 0.000 nan 8.290 nan 0.000 0.925