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 1men_1_B DATA FIRST_RESID 0 DATA SEQUENCE RILVAVLISG TGSNLQALID STREPNSSAQ IDIVISNKAA VAGLDKAERA DATA SEQUENCE GIPTRVINHK LYKNRVEFDS AIDLVLEEFS IDIVCLAGFM RILSGPFVQK DATA SEQUENCE WNGKMLNIHP SLLPSFKGSN AHEQALETGV TVTGCTVHFV AEDVDAGQII DATA SEQUENCE LQEAVPVKRG DTVATLSERV KLAEHKIFPA ALQLVASGTV QLGENGKICW DATA SEQUENCE V 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 0 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.307 176.300 0.012 0.000 0.893 0 R CA 0.000 56.104 56.100 0.007 0.000 0.921 0 R CB 0.000 30.302 30.300 0.004 0.000 0.687 1 I N 5.442 126.019 120.570 0.011 0.000 2.618 1 I HA 0.113 4.283 4.170 -0.000 0.000 0.284 1 I C 0.566 176.693 176.117 0.016 0.000 1.146 1 I CA -0.026 61.286 61.300 0.020 0.000 1.425 1 I CB 0.092 38.103 38.000 0.019 0.000 1.383 1 I HN 0.542 nan 8.210 nan 0.000 0.562 2 L N 6.841 128.083 121.223 0.032 0.000 2.276 2 L HA 0.449 4.789 4.340 -0.000 0.000 0.286 2 L C -0.184 176.695 176.870 0.016 0.000 1.061 2 L CA -0.611 54.246 54.840 0.029 0.000 0.807 2 L CB 1.326 43.421 42.059 0.060 0.000 1.177 2 L HN 0.281 nan 8.230 nan 0.000 0.429 3 V N 2.324 122.222 119.914 -0.026 0.000 2.628 3 V HA 0.687 4.807 4.120 -0.000 0.000 0.306 3 V C 0.176 176.200 176.094 -0.116 0.000 1.045 3 V CA -0.659 61.600 62.300 -0.068 0.000 0.905 3 V CB 1.750 33.519 31.823 -0.091 0.000 0.997 3 V HN 0.858 nan 8.190 nan 0.000 0.436 4 A N 3.855 126.579 122.820 -0.159 0.000 2.330 4 A HA 0.855 5.175 4.320 -0.000 0.000 0.327 4 A C -0.826 176.621 177.584 -0.229 0.000 1.155 4 A CA -0.544 51.366 52.037 -0.212 0.000 0.803 4 A CB 1.455 20.308 19.000 -0.245 0.000 1.208 4 A HN 0.676 nan 8.150 nan 0.000 0.477 5 V N 3.885 123.663 119.914 -0.227 0.000 2.448 5 V HA 0.398 4.518 4.120 -0.000 0.000 0.295 5 V C -0.308 175.651 176.094 -0.226 0.000 1.025 5 V CA -0.346 61.822 62.300 -0.220 0.000 0.859 5 V CB 1.336 33.035 31.823 -0.207 0.000 0.988 5 V HN 0.768 nan 8.190 nan 0.000 0.431 6 L N 6.525 127.588 121.223 -0.266 0.000 2.325 6 L HA 0.738 5.078 4.340 -0.000 0.000 0.278 6 L C -0.297 176.512 176.870 -0.102 0.000 1.023 6 L CA -0.527 54.102 54.840 -0.352 0.000 0.811 6 L CB 1.628 43.141 42.059 -0.911 0.000 1.249 6 L HN 0.671 nan 8.230 nan 0.000 0.431 7 I N -1.465 119.155 120.570 0.083 0.000 3.191 7 I HA 0.570 4.740 4.170 -0.000 0.000 0.313 7 I C -0.133 176.173 176.117 0.315 0.000 1.193 7 I CA -0.581 60.841 61.300 0.203 0.000 0.968 7 I CB 2.431 40.482 38.000 0.085 0.000 1.262 7 I HN 0.405 nan 8.210 nan 0.000 0.456 8 S N 0.340 116.158 115.700 0.196 0.000 2.728 8 S HA 0.549 5.019 4.470 -0.000 0.000 0.257 8 S C 0.311 174.953 174.600 0.070 0.000 1.060 8 S CA 0.155 58.423 58.200 0.114 0.000 1.126 8 S CB 1.143 64.348 63.200 0.009 0.000 1.099 8 S HN 1.059 nan 8.310 nan 0.000 0.617 9 G N 1.059 109.901 108.800 0.069 0.000 3.321 9 G HA2 0.255 4.215 3.960 -0.000 0.000 0.169 9 G HA3 0.255 4.215 3.960 -0.000 0.000 0.169 9 G C 0.548 175.472 174.900 0.041 0.000 1.153 9 G CA 0.422 45.551 45.100 0.048 0.000 1.007 9 G HN 0.026 nan 8.290 nan 0.000 0.668 10 T N 0.776 115.353 114.554 0.039 0.000 2.737 10 T HA 0.133 4.483 4.350 -0.000 0.000 0.269 10 T C 1.905 176.619 174.700 0.024 0.000 1.040 10 T CA 2.627 64.746 62.100 0.031 0.000 1.142 10 T CB -0.672 68.218 68.868 0.038 0.000 0.861 10 T HN 2.075 nan 8.240 nan 0.000 0.456 11 G N 0.778 109.598 108.800 0.032 0.000 2.147 11 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.244 11 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.244 11 G C 1.184 176.075 174.900 -0.015 0.000 1.005 11 G CA 1.212 46.316 45.100 0.008 0.000 0.713 11 G HN 0.764 nan 8.290 nan 0.000 0.515 12 S N -0.280 115.432 115.700 0.021 0.000 2.382 12 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 12 S C 1.966 176.484 174.600 -0.136 0.000 1.027 12 S CA 1.595 59.778 58.200 -0.028 0.000 0.991 12 S CB -0.269 63.024 63.200 0.154 0.000 0.823 12 S HN 0.506 nan 8.310 nan 0.000 0.469 13 N N 1.320 120.055 118.700 0.058 0.000 2.188 13 N HA -0.021 4.719 4.740 -0.000 0.000 0.184 13 N C 1.750 177.191 175.510 -0.116 0.000 1.018 13 N CA 1.281 54.371 53.050 0.068 0.000 0.858 13 N CB -0.506 38.126 38.487 0.243 0.000 0.989 13 N HN 0.409 nan 8.380 nan 0.000 0.426 14 L N 2.078 123.236 121.223 -0.108 0.000 2.042 14 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 14 L C 2.396 179.169 176.870 -0.162 0.000 1.076 14 L CA 1.810 56.559 54.840 -0.151 0.000 0.749 14 L CB -0.943 41.055 42.059 -0.102 0.000 0.893 14 L HN 0.034 nan 8.230 nan 0.000 0.432 15 Q N -0.124 119.582 119.800 -0.156 0.000 2.050 15 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 15 Q C 2.175 178.067 176.000 -0.180 0.000 0.980 15 Q CA 2.245 57.954 55.803 -0.157 0.000 0.840 15 Q CB -0.553 28.091 28.738 -0.156 0.000 0.898 15 Q HN 0.629 nan 8.270 nan 0.000 0.424 16 A N -0.159 122.512 122.820 -0.247 0.000 1.972 16 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 16 A C 2.067 179.563 177.584 -0.147 0.000 1.169 16 A CA 1.310 53.228 52.037 -0.198 0.000 0.635 16 A CB -0.635 18.240 19.000 -0.209 0.000 0.810 16 A HN 0.448 nan 8.150 nan 0.000 0.446 17 L N -0.807 120.300 121.223 -0.193 0.000 2.044 17 L HA -0.119 4.221 4.340 -0.000 0.000 0.205 17 L C 2.466 179.243 176.870 -0.156 0.000 1.075 17 L CA 1.052 55.764 54.840 -0.214 0.000 0.747 17 L CB -0.505 41.350 42.059 -0.340 0.000 0.903 17 L HN 0.344 nan 8.230 nan 0.000 0.435 18 I N 0.172 120.654 120.570 -0.145 0.000 2.118 18 I HA -0.346 3.824 4.170 -0.000 0.000 0.241 18 I C 2.179 178.244 176.117 -0.087 0.000 1.070 18 I CA 1.463 62.697 61.300 -0.111 0.000 1.327 18 I CB -0.394 37.544 38.000 -0.102 0.000 1.034 18 I HN 0.314 nan 8.210 nan 0.000 0.405 19 D N 0.435 120.783 120.400 -0.086 0.000 2.097 19 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 19 D C 2.366 178.635 176.300 -0.052 0.000 0.989 19 D CA 1.905 55.867 54.000 -0.064 0.000 0.827 19 D CB -0.436 40.326 40.800 -0.064 0.000 0.966 19 D HN 0.377 nan 8.370 nan 0.000 0.456 20 S N -0.483 115.183 115.700 -0.057 0.000 2.419 20 S HA -0.125 4.345 4.470 -0.000 0.000 0.233 20 S C 2.024 176.598 174.600 -0.043 0.000 1.016 20 S CA 1.400 59.575 58.200 -0.041 0.000 0.974 20 S CB -0.624 62.552 63.200 -0.039 0.000 0.786 20 S HN 0.083 nan 8.310 nan 0.000 0.492 21 T N 1.646 116.164 114.554 -0.059 0.000 2.962 21 T HA 0.095 4.445 4.350 -0.000 0.000 0.270 21 T C 1.765 176.440 174.700 -0.041 0.000 1.088 21 T CA 0.721 62.788 62.100 -0.055 0.000 1.127 21 T CB -0.200 68.624 68.868 -0.073 0.000 0.883 21 T HN 0.292 nan 8.240 nan 0.000 0.493 22 R N 1.512 121.988 120.500 -0.039 0.000 2.275 22 R HA 0.183 4.523 4.340 -0.000 0.000 0.199 22 R C 0.630 176.917 176.300 -0.021 0.000 0.989 22 R CA 0.176 56.258 56.100 -0.030 0.000 1.016 22 R CB -0.222 30.059 30.300 -0.031 0.000 0.918 22 R HN 0.577 nan 8.270 nan 0.000 0.473 23 E N 1.489 121.677 120.200 -0.020 0.000 2.376 23 E HA 0.005 4.355 4.350 -0.000 0.000 0.266 23 E C -1.676 174.918 176.600 -0.010 0.000 1.009 23 E CA -1.500 54.893 56.400 -0.013 0.000 0.902 23 E CB 0.590 30.284 29.700 -0.010 0.000 0.972 23 E HN -0.101 nan 8.360 nan 0.000 0.439 24 P HA -0.260 nan 4.420 nan 0.000 0.218 24 P C 0.664 177.962 177.300 -0.004 0.000 1.150 24 P CA 1.262 64.359 63.100 -0.005 0.000 0.841 24 P CB 0.099 31.797 31.700 -0.003 0.000 0.784 25 N N -1.456 117.242 118.700 -0.003 0.000 2.446 25 N HA -0.038 4.702 4.740 -0.000 0.000 0.179 25 N C 0.618 176.126 175.510 -0.003 0.000 1.054 25 N CA 0.328 53.378 53.050 -0.001 0.000 0.905 25 N CB -0.734 37.754 38.487 0.003 0.000 0.973 25 N HN 0.045 nan 8.380 nan 0.000 0.448 26 S N 0.347 116.042 115.700 -0.008 0.000 2.552 26 S HA 0.065 4.535 4.470 -0.000 0.000 0.289 26 S C 0.865 175.458 174.600 -0.011 0.000 1.304 26 S CA -0.414 57.779 58.200 -0.012 0.000 1.063 26 S CB 0.422 63.610 63.200 -0.020 0.000 0.848 26 S HN 0.277 nan 8.310 nan 0.000 0.499 27 S N 3.224 118.917 115.700 -0.011 0.000 2.575 27 S HA 0.399 4.869 4.470 -0.000 0.000 0.215 27 S C 0.443 175.036 174.600 -0.010 0.000 0.966 27 S CA 0.151 58.346 58.200 -0.008 0.000 0.911 27 S CB 0.075 63.270 63.200 -0.008 0.000 0.780 27 S HN 0.898 nan 8.310 nan 0.000 0.514 28 A N 1.122 123.931 122.820 -0.019 0.000 2.384 28 A HA 0.788 5.108 4.320 -0.000 0.000 0.312 28 A C -0.710 176.857 177.584 -0.029 0.000 1.113 28 A CA -0.634 51.389 52.037 -0.023 0.000 0.779 28 A CB 1.359 20.338 19.000 -0.035 0.000 1.307 28 A HN 0.233 nan 8.150 nan 0.000 0.436 29 Q N 1.189 120.973 119.800 -0.027 0.000 2.304 29 Q HA 0.589 4.929 4.340 -0.000 0.000 0.270 29 Q C -1.745 174.229 176.000 -0.043 0.000 1.035 29 Q CA -0.426 55.360 55.803 -0.030 0.000 0.781 29 Q CB 1.383 30.115 28.738 -0.011 0.000 1.261 29 Q HN 0.708 nan 8.270 nan 0.000 0.444 30 I N 4.252 124.783 120.570 -0.064 0.000 2.322 30 I HA 0.109 4.279 4.170 -0.000 0.000 0.292 30 I C -0.195 175.870 176.117 -0.086 0.000 1.060 30 I CA -0.086 61.160 61.300 -0.090 0.000 1.309 30 I CB 1.037 38.967 38.000 -0.117 0.000 1.415 30 I HN 0.732 nan 8.210 nan 0.000 0.492 31 D N 4.980 125.326 120.400 -0.090 0.000 2.389 31 D HA 0.272 4.912 4.640 -0.000 0.000 0.206 31 D C -0.296 175.832 176.300 -0.286 0.000 1.055 31 D CA 0.524 54.471 54.000 -0.088 0.000 0.856 31 D CB 0.690 41.515 40.800 0.042 0.000 0.957 31 D HN 0.318 nan 8.370 nan 0.000 0.509 32 I N -0.181 120.186 120.570 -0.337 0.000 2.785 32 I HA 0.265 4.435 4.170 -0.000 0.000 0.293 32 I C -1.971 173.951 176.117 -0.326 0.000 1.446 32 I CA -0.819 60.176 61.300 -0.509 0.000 1.028 32 I CB 2.030 39.484 38.000 -0.910 0.000 1.349 32 I HN -0.372 nan 8.210 nan 0.000 0.438 33 V N 7.772 127.521 119.914 -0.274 0.000 2.487 33 V HA 0.583 4.703 4.120 -0.000 0.000 0.298 33 V C -0.401 175.595 176.094 -0.163 0.000 1.028 33 V CA -0.429 61.755 62.300 -0.193 0.000 0.860 33 V CB 1.757 33.496 31.823 -0.139 0.000 0.991 33 V HN 0.506 nan 8.190 nan 0.000 0.427 34 I N 3.618 124.095 120.570 -0.154 0.000 2.436 34 I HA 0.504 4.674 4.170 -0.000 0.000 0.289 34 I C -0.042 176.063 176.117 -0.020 0.000 1.010 34 I CA -0.163 61.076 61.300 -0.101 0.000 1.098 34 I CB 2.064 39.969 38.000 -0.158 0.000 1.266 34 I HN 0.594 nan 8.210 nan 0.000 0.434 35 S N 4.336 120.077 115.700 0.068 0.000 2.501 35 S HA 0.307 4.777 4.470 -0.000 0.000 0.301 35 S C 0.708 175.464 174.600 0.260 0.000 1.096 35 S CA -0.822 57.477 58.200 0.164 0.000 1.063 35 S CB 0.982 64.248 63.200 0.110 0.000 1.042 35 S HN 0.750 nan 8.310 nan 0.000 0.494 36 N N 3.130 122.052 118.700 0.370 0.000 2.336 36 N HA 0.079 4.819 4.740 -0.000 0.000 0.189 36 N C -0.622 175.043 175.510 0.259 0.000 1.113 36 N CA -0.049 53.239 53.050 0.395 0.000 0.858 36 N CB 0.069 38.781 38.487 0.376 0.000 0.970 36 N HN 0.474 nan 8.380 nan 0.000 0.471 37 K N 0.241 120.748 120.400 0.178 0.000 2.427 37 K HA 0.606 4.926 4.320 -0.000 0.000 0.252 37 K C -0.998 175.655 176.600 0.088 0.000 0.931 37 K CA -0.802 55.554 56.287 0.116 0.000 0.793 37 K CB 2.597 35.150 32.500 0.088 0.000 1.211 37 K HN 0.053 nan 8.250 nan 0.000 0.426 38 A N 1.378 124.237 122.820 0.065 0.000 2.351 38 A HA 0.574 4.894 4.320 -0.000 0.000 0.257 38 A C 0.684 178.290 177.584 0.037 0.000 1.087 38 A CA 0.473 52.540 52.037 0.050 0.000 0.798 38 A CB 0.003 19.026 19.000 0.039 0.000 1.033 38 A HN 1.165 nan 8.150 nan 0.000 0.488 39 A N -0.333 122.505 122.820 0.030 0.000 2.783 39 A HA -0.010 4.310 4.320 -0.000 0.000 0.292 39 A C 0.565 178.162 177.584 0.021 0.000 1.495 39 A CA 0.924 52.974 52.037 0.022 0.000 0.787 39 A CB -2.844 16.167 19.000 0.017 0.000 1.017 39 A HN 2.320 nan 8.150 nan 0.000 0.516 40 V N -4.158 115.771 119.914 0.027 0.000 2.837 40 V HA 0.828 4.948 4.120 -0.000 0.000 0.310 40 V C 1.611 177.715 176.094 0.017 0.000 1.059 40 V CA 0.008 62.323 62.300 0.025 0.000 1.004 40 V CB 0.994 32.838 31.823 0.035 0.000 1.045 40 V HN 1.626 nan 8.190 nan 0.000 0.465 41 A N 2.573 125.402 122.820 0.014 0.000 1.948 41 A HA -0.050 4.270 4.320 -0.000 0.000 0.220 41 A C 2.157 179.742 177.584 0.001 0.000 1.177 41 A CA 2.332 54.373 52.037 0.007 0.000 0.636 41 A CB -1.425 17.579 19.000 0.007 0.000 0.815 41 A HN 1.546 nan 8.150 nan 0.000 0.449 42 G N -0.237 108.566 108.800 0.006 0.000 2.450 42 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.220 42 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.220 42 G C 1.507 176.399 174.900 -0.013 0.000 1.130 42 G CA 1.068 46.166 45.100 -0.004 0.000 0.760 42 G HN 0.479 nan 8.290 nan 0.000 0.557 43 L N 0.347 121.568 121.223 -0.003 0.000 2.083 43 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 43 L C 2.493 179.353 176.870 -0.016 0.000 1.083 43 L CA 1.115 55.950 54.840 -0.009 0.000 0.752 43 L CB -0.347 41.715 42.059 0.004 0.000 0.899 43 L HN 0.077 nan 8.230 nan 0.000 0.433 44 D N 0.333 120.727 120.400 -0.011 0.000 2.117 44 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 44 D C 2.193 178.480 176.300 -0.021 0.000 0.987 44 D CA 1.174 55.166 54.000 -0.013 0.000 0.829 44 D CB -0.035 40.760 40.800 -0.009 0.000 0.961 44 D HN 0.300 nan 8.370 nan 0.000 0.460 45 K N 0.747 121.131 120.400 -0.027 0.000 2.057 45 K HA -0.051 4.269 4.320 -0.000 0.000 0.207 45 K C 2.193 178.766 176.600 -0.045 0.000 1.049 45 K CA 1.143 57.408 56.287 -0.037 0.000 0.931 45 K CB -0.099 32.375 32.500 -0.044 0.000 0.714 45 K HN 0.014 nan 8.250 nan 0.000 0.440 46 A N 1.949 124.739 122.820 -0.049 0.000 1.877 46 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 46 A C 2.023 179.577 177.584 -0.050 0.000 1.186 46 A CA 1.525 53.526 52.037 -0.061 0.000 0.620 46 A CB -0.325 18.633 19.000 -0.069 0.000 0.822 46 A HN 0.185 nan 8.150 nan 0.000 0.443 47 E N 0.054 120.231 120.200 -0.037 0.000 2.051 47 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 47 E C 2.037 178.622 176.600 -0.024 0.000 0.991 47 E CA 1.156 57.539 56.400 -0.028 0.000 0.799 47 E CB -0.387 29.302 29.700 -0.018 0.000 0.748 47 E HN 0.629 nan 8.360 nan 0.000 0.449 48 R N 0.347 120.832 120.500 -0.024 0.000 2.357 48 R HA 0.050 4.390 4.340 -0.000 0.000 0.202 48 R C 1.546 177.830 176.300 -0.026 0.000 1.047 48 R CA 0.704 56.791 56.100 -0.022 0.000 1.034 48 R CB 0.036 30.323 30.300 -0.021 0.000 0.875 48 R HN 0.016 nan 8.270 nan 0.000 0.473 49 A N 0.042 122.842 122.820 -0.034 0.000 2.430 49 A HA 0.340 4.660 4.320 -0.000 0.000 0.243 49 A C 1.200 178.764 177.584 -0.033 0.000 1.254 49 A CA 0.316 52.331 52.037 -0.037 0.000 0.914 49 A CB 0.286 19.256 19.000 -0.050 0.000 0.998 49 A HN 0.315 nan 8.150 nan 0.000 0.515 50 G N -0.199 108.585 108.800 -0.028 0.000 2.176 50 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.252 50 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.252 50 G C -0.039 174.844 174.900 -0.028 0.000 1.024 50 G CA 0.472 45.559 45.100 -0.021 0.000 0.755 50 G HN 0.519 nan 8.290 nan 0.000 0.507 51 I N 2.250 122.793 120.570 -0.045 0.000 2.339 51 I HA 0.319 4.489 4.170 -0.000 0.000 0.290 51 I C -1.620 174.451 176.117 -0.077 0.000 0.994 51 I CA -2.572 58.687 61.300 -0.069 0.000 1.191 51 I CB 1.797 39.741 38.000 -0.093 0.000 1.343 51 I HN -0.088 nan 8.210 nan 0.000 0.458 52 P HA 0.103 nan 4.420 nan 0.000 0.269 52 P C -0.545 176.672 177.300 -0.137 0.000 1.215 52 P CA -0.023 63.031 63.100 -0.076 0.000 0.780 52 P CB 0.836 32.520 31.700 -0.026 0.000 0.898 53 T N 0.140 114.644 114.554 -0.084 0.000 2.916 53 T HA 0.686 5.036 4.350 -0.000 0.000 0.292 53 T C -0.299 174.376 174.700 -0.042 0.000 1.055 53 T CA -0.991 61.058 62.100 -0.084 0.000 1.009 53 T CB 1.709 70.547 68.868 -0.049 0.000 1.118 53 T HN 0.236 nan 8.240 nan 0.000 0.497 54 R N 1.007 121.485 120.500 -0.037 0.000 2.628 54 R HA 0.626 4.966 4.340 -0.000 0.000 0.288 54 R C -1.429 174.895 176.300 0.040 0.000 0.980 54 R CA -0.801 55.307 56.100 0.014 0.000 0.891 54 R CB 2.244 32.555 30.300 0.019 0.000 1.188 54 R HN 0.626 nan 8.270 nan 0.000 0.450 55 V N 4.982 124.939 119.914 0.071 0.000 2.370 55 V HA 0.474 4.594 4.120 -0.000 0.000 0.279 55 V C 0.341 176.527 176.094 0.154 0.000 1.029 55 V CA -0.489 61.874 62.300 0.105 0.000 0.870 55 V CB 1.446 33.323 31.823 0.090 0.000 0.984 55 V HN 0.544 nan 8.190 nan 0.000 0.451 56 I N 4.695 125.397 120.570 0.219 0.000 2.464 56 I HA 0.312 4.482 4.170 -0.000 0.000 0.277 56 I C -0.006 176.389 176.117 0.463 0.000 1.040 56 I CA -0.451 61.043 61.300 0.324 0.000 1.153 56 I CB 1.258 39.397 38.000 0.233 0.000 1.274 56 I HN 0.489 nan 8.210 nan 0.000 0.469 57 N N 5.824 124.746 118.700 0.369 0.000 2.399 57 N HA -0.014 4.726 4.740 -0.000 0.000 0.259 57 N C 1.453 177.118 175.510 0.259 0.000 1.160 57 N CA 0.019 53.210 53.050 0.234 0.000 0.946 57 N CB 0.541 39.077 38.487 0.082 0.000 1.156 57 N HN 0.479 nan 8.380 nan 0.000 0.489 58 H N 3.341 122.418 119.070 0.013 0.000 2.489 58 H HA -0.044 4.512 4.556 -0.000 0.000 0.293 58 H C 0.451 175.774 175.328 -0.009 0.000 1.066 58 H CA 1.009 56.886 56.048 -0.285 0.000 1.305 58 H CB 0.226 29.377 29.762 -1.018 0.000 1.386 58 H HN 0.490 nan 8.280 nan 0.000 0.551 59 K N 0.708 120.745 120.400 -0.603 0.000 2.362 59 K HA 0.042 4.362 4.320 -0.000 0.000 0.200 59 K C 1.916 178.433 176.600 -0.140 0.000 1.046 59 K CA 0.533 56.606 56.287 -0.356 0.000 0.952 59 K CB 0.180 32.458 32.500 -0.371 0.000 0.753 59 K HN 0.329 nan 8.250 nan 0.000 0.466 60 L N 0.272 121.438 121.223 -0.094 0.000 2.591 60 L HA 0.054 4.394 4.340 -0.000 0.000 0.228 60 L C 0.158 176.784 176.870 -0.406 0.000 1.133 60 L CA 0.064 54.769 54.840 -0.224 0.000 0.880 60 L CB -0.135 41.759 42.059 -0.275 0.000 1.033 60 L HN 0.032 nan 8.230 nan 0.000 0.450 61 Y N -0.928 119.391 120.300 0.032 0.000 2.602 61 Y HA 0.267 4.817 4.550 -0.000 0.000 0.330 61 Y C 1.242 177.171 175.900 0.049 0.000 1.114 61 Y CA -0.913 57.233 58.100 0.077 0.000 1.182 61 Y CB 0.969 39.531 38.460 0.171 0.000 1.305 61 Y HN -0.240 nan 8.280 nan 0.000 0.502 62 K N 0.477 121.009 120.400 0.220 0.000 2.356 62 K HA 0.105 4.425 4.320 -0.000 0.000 0.195 62 K C -0.597 176.082 176.600 0.131 0.000 1.037 62 K CA 0.599 56.965 56.287 0.131 0.000 1.014 62 K CB -0.010 32.550 32.500 0.101 0.000 0.815 62 K HN 0.777 nan 8.250 nan 0.000 0.507 63 N N -1.931 116.875 118.700 0.178 0.000 3.356 63 N HA 0.098 4.838 4.740 -0.000 0.000 0.246 63 N C -0.146 175.466 175.510 0.170 0.000 1.480 63 N CA -0.850 52.283 53.050 0.138 0.000 0.877 63 N CB 0.527 39.080 38.487 0.110 0.000 1.431 63 N HN -0.332 nan 8.380 nan 0.000 0.500 64 R N -0.585 119.998 120.500 0.138 0.000 2.096 64 R HA -0.001 4.339 4.340 -0.000 0.000 0.235 64 R C 1.299 177.710 176.300 0.185 0.000 1.127 64 R CA 1.589 57.796 56.100 0.177 0.000 0.968 64 R CB -0.573 29.803 30.300 0.126 0.000 0.861 64 R HN 0.426 nan 8.270 nan 0.000 0.440 65 V N 1.244 121.244 119.914 0.144 0.000 2.343 65 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 65 V C 2.004 178.167 176.094 0.114 0.000 1.051 65 V CA 1.811 64.188 62.300 0.128 0.000 1.036 65 V CB -0.402 31.488 31.823 0.112 0.000 0.654 65 V HN 0.361 nan 8.190 nan 0.000 0.451 66 E N -0.533 119.752 120.200 0.141 0.000 2.051 66 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 66 E C 2.061 178.630 176.600 -0.053 0.000 0.991 66 E CA 1.687 58.178 56.400 0.152 0.000 0.799 66 E CB -0.271 29.617 29.700 0.314 0.000 0.748 66 E HN 0.613 nan 8.360 nan 0.000 0.449 67 F N 2.570 122.341 119.950 -0.298 0.000 2.075 67 F HA -0.208 4.319 4.527 -0.000 0.000 0.297 67 F C 1.624 177.223 175.800 -0.335 0.000 1.113 67 F CA 1.828 59.444 58.000 -0.641 0.000 1.218 67 F CB -0.278 38.541 39.000 -0.303 0.000 0.984 67 F HN -0.126 nan 8.300 nan 0.000 0.472 68 D N -0.185 120.016 120.400 -0.331 0.000 2.149 68 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 68 D C 2.481 178.726 176.300 -0.091 0.000 0.990 68 D CA 1.549 55.330 54.000 -0.365 0.000 0.839 68 D CB -0.445 40.319 40.800 -0.059 0.000 0.948 68 D HN 0.274 nan 8.370 nan 0.000 0.460 69 S N -0.137 115.547 115.700 -0.027 0.000 2.383 69 S HA -0.093 4.377 4.470 -0.000 0.000 0.227 69 S C 2.056 176.650 174.600 -0.011 0.000 1.026 69 S CA 0.936 59.165 58.200 0.048 0.000 0.981 69 S CB -0.176 63.062 63.200 0.063 0.000 0.818 69 S HN 0.371 nan 8.310 nan 0.000 0.472 70 A N 1.376 124.108 122.820 -0.146 0.000 1.933 70 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 70 A C 2.030 179.549 177.584 -0.110 0.000 1.175 70 A CA 1.121 53.094 52.037 -0.107 0.000 0.628 70 A CB -0.638 18.234 19.000 -0.213 0.000 0.814 70 A HN 0.494 nan 8.150 nan 0.000 0.444 71 I N -0.652 119.766 120.570 -0.252 0.000 2.202 71 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 71 I C 2.233 178.382 176.117 0.054 0.000 1.091 71 I CA 1.874 63.062 61.300 -0.188 0.000 1.368 71 I CB -0.392 37.354 38.000 -0.423 0.000 1.058 71 I HN 0.335 nan 8.210 nan 0.000 0.410 72 D N 0.750 121.279 120.400 0.213 0.000 2.178 72 D HA -0.198 4.442 4.640 -0.000 0.000 0.201 72 D C 2.024 178.432 176.300 0.180 0.000 0.980 72 D CA 0.782 54.961 54.000 0.298 0.000 0.842 72 D CB 0.102 41.085 40.800 0.306 0.000 0.948 72 D HN 0.095 nan 8.370 nan 0.000 0.472 73 L N -0.263 121.031 121.223 0.117 0.000 2.046 73 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 73 L C 2.119 179.060 176.870 0.118 0.000 1.077 73 L CA 1.292 56.191 54.840 0.097 0.000 0.747 73 L CB -0.355 41.751 42.059 0.077 0.000 0.896 73 L HN 0.008 nan 8.230 nan 0.000 0.432 74 V N -0.675 119.315 119.914 0.128 0.000 2.379 74 V HA -0.264 3.856 4.120 -0.000 0.000 0.245 74 V C 2.484 178.740 176.094 0.269 0.000 1.044 74 V CA 1.667 64.086 62.300 0.199 0.000 1.036 74 V CB -0.516 31.392 31.823 0.141 0.000 0.664 74 V HN 0.394 nan 8.190 nan 0.000 0.453 75 L N -0.370 120.966 121.223 0.188 0.000 2.042 75 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 75 L C 2.752 179.782 176.870 0.266 0.000 1.076 75 L CA 1.445 56.409 54.840 0.206 0.000 0.749 75 L CB -0.652 41.515 42.059 0.180 0.000 0.893 75 L HN 0.324 nan 8.230 nan 0.000 0.432 76 E N -0.043 120.288 120.200 0.218 0.000 2.150 76 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 76 E C 1.960 178.608 176.600 0.080 0.000 0.985 76 E CA 0.809 57.293 56.400 0.140 0.000 0.814 76 E CB -0.074 29.677 29.700 0.084 0.000 0.752 76 E HN 0.498 nan 8.360 nan 0.000 0.466 77 E N -0.480 119.764 120.200 0.072 0.000 2.204 77 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 77 E C 0.692 177.115 176.600 -0.294 0.000 0.990 77 E CA 0.686 57.028 56.400 -0.096 0.000 0.821 77 E CB 0.042 29.689 29.700 -0.088 0.000 0.750 77 E HN 0.159 nan 8.360 nan 0.000 0.477 78 F N 0.038 120.005 119.950 0.029 0.000 2.639 78 F HA 0.221 4.748 4.527 -0.000 0.000 0.302 78 F C 0.595 176.414 175.800 0.031 0.000 1.097 78 F CA 0.012 58.024 58.000 0.021 0.000 1.294 78 F CB 0.665 39.668 39.000 0.006 0.000 1.027 78 F HN -0.207 nan 8.300 nan 0.000 0.550 79 S N 1.051 116.836 115.700 0.141 0.000 3.581 79 S HA -0.178 4.292 4.470 -0.000 0.000 0.354 79 S C 0.299 174.996 174.600 0.161 0.000 1.059 79 S CA -0.128 58.141 58.200 0.116 0.000 1.060 79 S CB -2.012 61.224 63.200 0.062 0.000 0.908 79 S HN 0.143 nan 8.310 nan 0.000 0.475 80 I N 2.109 122.812 120.570 0.221 0.000 2.648 80 I HA 0.060 4.230 4.170 -0.000 0.000 0.284 80 I C 1.495 177.791 176.117 0.298 0.000 1.153 80 I CA 0.263 61.684 61.300 0.202 0.000 1.426 80 I CB 0.353 38.422 38.000 0.115 0.000 1.381 80 I HN 0.220 nan 8.210 nan 0.000 0.571 81 D N 5.508 126.035 120.400 0.211 0.000 2.323 81 D HA 0.248 4.888 4.640 -0.000 0.000 0.218 81 D C 0.548 177.027 176.300 0.298 0.000 0.973 81 D CA 0.991 55.131 54.000 0.234 0.000 0.890 81 D CB 1.116 41.989 40.800 0.122 0.000 1.011 81 D HN 0.347 nan 8.370 nan 0.000 0.499 82 I N 1.200 121.864 120.570 0.157 0.000 2.582 82 I HA 0.204 4.374 4.170 -0.000 0.000 0.292 82 I C -0.874 175.201 176.117 -0.069 0.000 1.066 82 I CA -0.819 60.539 61.300 0.097 0.000 1.053 82 I CB 3.262 41.305 38.000 0.071 0.000 1.241 82 I HN -0.377 nan 8.210 nan 0.000 0.421 83 V N 4.798 124.626 119.914 -0.144 0.000 2.435 83 V HA 0.367 4.487 4.120 -0.000 0.000 0.290 83 V C -0.523 175.503 176.094 -0.114 0.000 1.030 83 V CA -0.458 61.688 62.300 -0.257 0.000 0.881 83 V CB 1.689 33.224 31.823 -0.479 0.000 0.983 83 V HN 0.775 nan 8.190 nan 0.000 0.445 84 C N 5.985 125.210 119.300 -0.124 0.000 2.345 84 C HA 0.563 5.023 4.460 -0.000 0.000 0.323 84 C C 0.071 175.056 174.990 -0.008 0.000 1.276 84 C CA -0.838 58.172 59.018 -0.014 0.000 1.543 84 C CB 0.509 28.134 27.740 -0.191 0.000 2.211 84 C HN 0.726 nan 8.230 nan 0.000 0.493 85 L N 3.903 125.210 121.223 0.140 0.000 2.270 85 L HA 0.507 4.846 4.340 -0.000 0.000 0.286 85 L C 0.504 177.544 176.870 0.284 0.000 1.059 85 L CA 0.050 54.960 54.840 0.117 0.000 0.839 85 L CB 0.428 42.565 42.059 0.129 0.000 1.221 85 L HN 0.794 nan 8.230 nan 0.000 0.431 86 A N 2.597 125.548 122.820 0.219 0.000 2.511 86 A HA 0.604 4.924 4.320 -0.000 0.000 0.340 86 A C 1.011 178.718 177.584 0.204 0.000 1.396 86 A CA 0.141 52.343 52.037 0.276 0.000 0.887 86 A CB 0.431 19.487 19.000 0.094 0.000 1.145 86 A HN 0.984 nan 8.150 nan 0.000 0.497 87 G N 0.763 109.687 108.800 0.206 0.000 2.143 87 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.248 87 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.248 87 G C -0.041 174.967 174.900 0.180 0.000 0.991 87 G CA 0.317 45.510 45.100 0.154 0.000 0.689 87 G HN 1.167 nan 8.290 nan 0.000 0.522 88 F N 1.933 121.907 119.950 0.040 0.000 2.471 88 F HA 0.606 5.133 4.527 -0.000 0.000 0.365 88 F C 1.025 176.829 175.800 0.006 0.000 1.095 88 F CA -1.226 56.784 58.000 0.017 0.000 1.174 88 F CB 0.472 39.477 39.000 0.010 0.000 1.105 88 F HN 0.035 nan 8.300 nan 0.000 0.535 89 M N 7.406 126.784 119.600 -0.369 0.000 3.310 89 M HA 0.253 4.733 4.480 -0.000 0.000 0.233 89 M C -0.530 175.459 176.300 -0.518 0.000 1.267 89 M CA 0.305 55.408 55.300 -0.329 0.000 1.301 89 M CB -1.019 31.450 32.600 -0.217 0.000 1.186 89 M HN 0.366 nan 8.290 nan 0.000 0.515 90 R N 1.957 122.059 120.500 -0.662 0.000 2.575 90 R HA 0.523 4.863 4.340 -0.000 0.000 0.293 90 R C -0.342 175.859 176.300 -0.164 0.000 0.983 90 R CA -0.716 55.065 56.100 -0.530 0.000 0.887 90 R CB 2.616 32.445 30.300 -0.785 0.000 1.184 90 R HN 0.298 nan 8.270 nan 0.000 0.445 91 I N 1.890 122.400 120.570 -0.100 0.000 2.396 91 I HA 0.273 4.443 4.170 -0.000 0.000 0.289 91 I C 0.129 176.274 176.117 0.046 0.000 1.056 91 I CA -0.160 61.141 61.300 0.001 0.000 1.365 91 I CB -0.164 37.833 38.000 -0.004 0.000 1.407 91 I HN 0.425 nan 8.210 nan 0.000 0.509 92 L N 5.545 126.822 121.223 0.090 0.000 2.453 92 L HA 0.271 4.611 4.340 -0.000 0.000 0.261 92 L C 1.250 178.186 176.870 0.110 0.000 1.179 92 L CA -0.377 54.506 54.840 0.072 0.000 0.813 92 L CB 1.003 43.075 42.059 0.023 0.000 1.110 92 L HN 0.876 nan 8.230 nan 0.000 0.466 93 S N 0.296 116.074 115.700 0.130 0.000 2.603 93 S HA 0.184 4.654 4.470 -0.000 0.000 0.268 93 S C 1.167 175.884 174.600 0.195 0.000 1.317 93 S CA -0.301 57.991 58.200 0.154 0.000 1.012 93 S CB 1.412 64.706 63.200 0.158 0.000 0.926 93 S HN 0.789 nan 8.310 nan 0.000 0.539 94 G N 1.889 110.776 108.800 0.145 0.000 2.491 94 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.218 94 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.218 94 G C -1.039 173.950 174.900 0.147 0.000 1.180 94 G CA 0.944 46.123 45.100 0.132 0.000 0.774 94 G HN 0.665 nan 8.290 nan 0.000 0.562 95 P HA -0.121 nan 4.420 nan 0.000 0.215 95 P C 1.613 179.008 177.300 0.159 0.000 1.157 95 P CA 0.766 63.936 63.100 0.118 0.000 0.868 95 P CB -0.145 31.620 31.700 0.109 0.000 0.788 96 F N 0.293 120.310 119.950 0.112 0.000 2.069 96 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 96 F C 2.054 177.999 175.800 0.242 0.000 1.113 96 F CA 1.484 59.598 58.000 0.190 0.000 1.214 96 F CB -0.971 38.129 39.000 0.167 0.000 0.978 96 F HN -0.313 nan 8.300 nan 0.000 0.474 97 V N 0.457 120.654 119.914 0.471 0.000 2.324 97 V HA -0.369 3.751 4.120 -0.000 0.000 0.250 97 V C 2.316 178.528 176.094 0.197 0.000 1.060 97 V CA 2.313 64.824 62.300 0.352 0.000 1.042 97 V CB -0.926 31.052 31.823 0.259 0.000 0.650 97 V HN 0.444 nan 8.190 nan 0.000 0.450 98 Q N -0.097 119.773 119.800 0.116 0.000 1.993 98 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 98 Q C 2.439 178.405 176.000 -0.056 0.000 0.984 98 Q CA 1.916 57.736 55.803 0.029 0.000 0.837 98 Q CB -0.320 28.424 28.738 0.011 0.000 0.902 98 Q HN 0.605 nan 8.270 nan 0.000 0.423 99 K N 0.024 120.343 120.400 -0.135 0.000 2.113 99 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 99 K C 1.001 177.278 176.600 -0.539 0.000 1.047 99 K CA 1.478 57.545 56.287 -0.367 0.000 0.928 99 K CB -0.074 32.134 32.500 -0.487 0.000 0.716 99 K HN 0.253 nan 8.250 nan 0.000 0.446 100 W N 1.672 122.851 121.300 -0.203 0.000 3.330 100 W HA 0.197 4.857 4.660 -0.000 0.000 0.348 100 W C 0.136 176.634 176.519 -0.035 0.000 1.205 100 W CA -0.808 56.453 57.345 -0.141 0.000 1.841 100 W CB 0.007 29.360 29.460 -0.178 0.000 1.084 100 W HN 0.026 nan 8.180 nan 0.000 0.665 101 N N 1.174 119.929 118.700 0.092 0.000 2.359 101 N HA 0.003 4.743 4.740 -0.000 0.000 0.261 101 N C 1.249 176.755 175.510 -0.006 0.000 1.267 101 N CA 1.919 55.001 53.050 0.054 0.000 0.864 101 N CB 0.606 39.087 38.487 -0.011 0.000 1.063 101 N HN 0.400 nan 8.380 nan 0.000 0.474 102 G N 3.179 111.942 108.800 -0.062 0.000 2.159 102 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.256 102 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.256 102 G C 0.670 175.656 174.900 0.143 0.000 0.977 102 G CA 0.651 45.582 45.100 -0.281 0.000 0.652 102 G HN 0.677 nan 8.290 nan 0.000 0.531 103 K N -1.148 119.437 120.400 0.308 0.000 2.477 103 K HA 0.496 4.816 4.320 -0.000 0.000 0.208 103 K C 0.327 177.141 176.600 0.356 0.000 1.117 103 K CA 0.021 56.532 56.287 0.372 0.000 1.039 103 K CB 0.922 33.674 32.500 0.419 0.000 0.937 103 K HN 0.414 nan 8.250 nan 0.000 0.570 104 M N 2.011 121.836 119.600 0.374 0.000 2.197 104 M HA 0.419 4.899 4.480 -0.000 0.000 0.301 104 M C -1.748 174.664 176.300 0.187 0.000 0.987 104 M CA -0.750 54.684 55.300 0.224 0.000 0.921 104 M CB 0.988 33.720 32.600 0.221 0.000 1.569 104 M HN -0.089 nan 8.290 nan 0.000 0.431 105 L N 3.525 124.786 121.223 0.062 0.000 2.331 105 L HA 0.640 4.980 4.340 -0.000 0.000 0.275 105 L C -0.681 176.141 176.870 -0.080 0.000 1.022 105 L CA -0.869 53.926 54.840 -0.076 0.000 0.812 105 L CB 1.987 44.028 42.059 -0.030 0.000 1.257 105 L HN 0.722 nan 8.230 nan 0.000 0.435 106 N N 1.469 119.937 118.700 -0.387 0.000 2.235 106 N HA 0.554 5.294 4.740 -0.000 0.000 0.293 106 N C -1.595 173.504 175.510 -0.684 0.000 1.083 106 N CA -0.539 52.271 53.050 -0.399 0.000 0.801 106 N CB 2.269 40.547 38.487 -0.349 0.000 1.559 106 N HN 0.578 nan 8.380 nan 0.000 0.472 107 I N 1.796 122.044 120.570 -0.538 0.000 2.377 107 I HA 0.428 4.598 4.170 -0.000 0.000 0.293 107 I C -1.175 174.889 176.117 -0.087 0.000 0.987 107 I CA -0.496 60.506 61.300 -0.497 0.000 1.185 107 I CB 0.864 38.502 38.000 -0.603 0.000 1.341 107 I HN 0.746 nan 8.210 nan 0.000 0.455 108 H N 7.728 126.735 119.070 -0.105 0.000 2.589 108 H HA 0.518 5.074 4.556 -0.000 0.000 0.351 108 H C -2.444 172.870 175.328 -0.024 0.000 1.074 108 H CA -2.116 53.924 56.048 -0.015 0.000 1.203 108 H CB 2.280 32.084 29.762 0.070 0.000 1.558 108 H HN 0.279 nan 8.280 nan 0.000 0.522 109 P HA 0.074 nan 4.420 nan 0.000 0.237 109 P C -1.091 176.054 177.300 -0.259 0.000 1.723 109 P CA 0.195 63.099 63.100 -0.327 0.000 0.882 109 P CB -0.321 31.111 31.700 -0.446 0.000 1.810 110 S N -0.508 115.179 115.700 -0.023 0.000 2.611 110 S HA 0.383 4.853 4.470 -0.000 0.000 0.268 110 S C -0.987 173.717 174.600 0.173 0.000 1.156 110 S CA -0.958 57.325 58.200 0.138 0.000 0.817 110 S CB 0.724 64.092 63.200 0.280 0.000 1.122 110 S HN -0.015 nan 8.310 nan 0.000 0.466 111 L N 2.290 123.606 121.223 0.154 0.000 2.334 111 L HA 0.357 4.697 4.340 -0.000 0.000 0.286 111 L C -0.140 176.768 176.870 0.064 0.000 1.108 111 L CA -0.527 54.370 54.840 0.095 0.000 0.875 111 L CB 0.030 42.132 42.059 0.070 0.000 1.246 111 L HN 0.561 nan 8.230 nan 0.000 0.439 112 L N 5.576 126.837 121.223 0.063 0.000 2.483 112 L HA 0.069 4.409 4.340 -0.000 0.000 0.275 112 L C -0.748 176.096 176.870 -0.043 0.000 1.220 112 L CA -1.030 53.803 54.840 -0.012 0.000 0.833 112 L CB 0.411 42.434 42.059 -0.059 0.000 1.102 112 L HN 0.438 nan 8.230 nan 0.000 0.490 113 P HA -0.006 nan 4.420 nan 0.000 0.242 113 P C 0.262 177.473 177.300 -0.149 0.000 1.197 113 P CA 0.158 63.190 63.100 -0.114 0.000 0.765 113 P CB 0.335 31.972 31.700 -0.106 0.000 0.936 114 S N 0.512 116.104 115.700 -0.180 0.000 2.576 114 S HA 0.236 4.706 4.470 -0.000 0.000 0.276 114 S C -0.014 174.451 174.600 -0.224 0.000 1.339 114 S CA -0.202 57.757 58.200 -0.402 0.000 1.039 114 S CB -0.557 62.300 63.200 -0.570 0.000 0.902 114 S HN 0.129 nan 8.310 nan 0.000 0.516 115 F N 0.325 120.292 119.950 0.028 0.000 2.738 115 F HA -0.215 4.312 4.527 -0.000 0.000 0.232 115 F C 0.596 176.467 175.800 0.118 0.000 1.025 115 F CA 0.156 58.187 58.000 0.052 0.000 0.895 115 F CB -1.824 37.201 39.000 0.042 0.000 0.839 115 F HN 0.431 nan 8.300 nan 0.000 0.850 116 K N 0.645 121.120 120.400 0.125 0.000 2.168 116 K HA 0.607 4.927 4.320 -0.000 0.000 0.258 116 K C 1.119 177.777 176.600 0.097 0.000 1.010 116 K CA -0.022 56.263 56.287 -0.003 0.000 0.929 116 K CB 0.690 33.134 32.500 -0.094 0.000 0.998 116 K HN 0.639 nan 8.250 nan 0.000 0.479 117 G N 0.486 109.332 108.800 0.077 0.000 2.615 117 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.218 117 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.218 117 G C -0.480 174.529 174.900 0.182 0.000 1.339 117 G CA -0.358 44.811 45.100 0.115 0.000 0.884 117 G HN 0.741 nan 8.290 nan 0.000 0.559 118 S N 0.331 116.080 115.700 0.082 0.000 2.603 118 S HA 0.520 4.990 4.470 -0.000 0.000 0.268 118 S C 0.717 175.322 174.600 0.008 0.000 1.317 118 S CA 0.447 58.669 58.200 0.037 0.000 1.012 118 S CB 1.173 64.378 63.200 0.008 0.000 0.926 118 S HN 1.823 nan 8.310 nan 0.000 0.539 119 N N -0.385 118.293 118.700 -0.036 0.000 2.738 119 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 119 N C 0.945 176.393 175.510 -0.103 0.000 1.047 119 N CA 0.751 53.768 53.050 -0.054 0.000 0.707 119 N CB -1.631 36.842 38.487 -0.023 0.000 0.937 119 N HN 0.858 nan 8.380 nan 0.000 0.545 120 A N 0.393 123.095 122.820 -0.197 0.000 1.892 120 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 120 A C 1.854 179.235 177.584 -0.338 0.000 1.188 120 A CA 1.676 53.574 52.037 -0.232 0.000 0.631 120 A CB -0.484 18.282 19.000 -0.390 0.000 0.822 120 A HN 0.599 nan 8.150 nan 0.000 0.447 121 H N 0.099 119.067 119.070 -0.171 0.000 2.353 121 H HA -0.101 4.455 4.556 -0.000 0.000 0.300 121 H C 2.032 177.234 175.328 -0.210 0.000 1.090 121 H CA 1.670 57.605 56.048 -0.188 0.000 1.327 121 H CB -0.406 29.281 29.762 -0.125 0.000 1.383 121 H HN 0.738 nan 8.280 nan 0.000 0.508 122 E N 0.949 121.122 120.200 -0.045 0.000 2.106 122 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 122 E C 2.160 178.667 176.600 -0.156 0.000 0.984 122 E CA 0.555 56.910 56.400 -0.074 0.000 0.806 122 E CB -0.120 29.557 29.700 -0.040 0.000 0.750 122 E HN 0.561 nan 8.360 nan 0.000 0.458 123 Q N 0.749 120.410 119.800 -0.232 0.000 2.084 123 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 123 Q C 2.367 177.937 176.000 -0.717 0.000 0.978 123 Q CA 1.311 56.923 55.803 -0.319 0.000 0.844 123 Q CB -0.237 28.392 28.738 -0.181 0.000 0.898 123 Q HN 0.271 nan 8.270 nan 0.000 0.426 124 A N 1.054 123.241 122.820 -1.055 0.000 1.883 124 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 124 A C 2.075 179.433 177.584 -0.377 0.000 1.186 124 A CA 1.310 52.740 52.037 -1.012 0.000 0.624 124 A CB -0.751 17.902 19.000 -0.579 0.000 0.822 124 A HN 0.293 nan 8.150 nan 0.000 0.444 125 L N -0.970 120.112 121.223 -0.235 0.000 2.109 125 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 125 L C 2.660 179.479 176.870 -0.085 0.000 1.086 125 L CA 1.016 55.786 54.840 -0.116 0.000 0.760 125 L CB -0.525 41.485 42.059 -0.081 0.000 0.910 125 L HN 0.311 nan 8.230 nan 0.000 0.437 126 E N -0.102 120.041 120.200 -0.095 0.000 2.077 126 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 126 E C 2.210 178.804 176.600 -0.010 0.000 0.989 126 E CA 1.669 58.044 56.400 -0.042 0.000 0.800 126 E CB -0.396 29.287 29.700 -0.029 0.000 0.746 126 E HN 0.393 nan 8.360 nan 0.000 0.452 127 T N -0.902 113.649 114.554 -0.004 0.000 2.708 127 T HA -0.033 4.317 4.350 -0.000 0.000 0.266 127 T C 1.336 176.078 174.700 0.069 0.000 1.037 127 T CA 1.839 63.994 62.100 0.091 0.000 1.146 127 T CB -0.241 68.794 68.868 0.279 0.000 0.865 127 T HN 0.454 nan 8.240 nan 0.000 0.435 128 G N 0.979 109.800 108.800 0.035 0.000 2.138 128 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.193 128 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.193 128 G C 0.250 175.182 174.900 0.053 0.000 0.998 128 G CA -0.102 45.018 45.100 0.033 0.000 0.668 128 G HN 0.877 nan 8.290 nan 0.000 0.516 129 V N -0.862 119.105 119.914 0.089 0.000 3.139 129 V HA 0.654 4.774 4.120 -0.000 0.000 0.307 129 V C 1.462 177.593 176.094 0.062 0.000 1.095 129 V CA 1.294 63.658 62.300 0.108 0.000 1.160 129 V CB 1.133 33.076 31.823 0.199 0.000 1.003 129 V HN 1.036 nan 8.190 nan 0.000 0.489 130 T N -0.948 113.639 114.554 0.055 0.000 3.054 130 T HA 0.365 4.715 4.350 -0.000 0.000 0.255 130 T C 0.191 174.915 174.700 0.040 0.000 1.035 130 T CA 0.086 62.207 62.100 0.036 0.000 0.941 130 T CB 0.083 68.967 68.868 0.027 0.000 1.026 130 T HN 0.648 nan 8.240 nan 0.000 0.533 131 V N 1.186 121.137 119.914 0.061 0.000 2.623 131 V HA 0.690 4.810 4.120 -0.000 0.000 0.304 131 V C -0.100 176.055 176.094 0.100 0.000 1.054 131 V CA -0.554 61.784 62.300 0.064 0.000 0.882 131 V CB 1.605 33.460 31.823 0.053 0.000 1.002 131 V HN 0.460 nan 8.190 nan 0.000 0.424 132 T N 2.502 117.113 114.554 0.094 0.000 2.551 132 T HA 0.971 5.321 4.350 -0.000 0.000 0.249 132 T C 0.017 174.776 174.700 0.098 0.000 0.851 132 T CA 0.309 62.489 62.100 0.132 0.000 1.149 132 T CB 1.764 70.709 68.868 0.128 0.000 1.456 132 T HN 1.380 nan 8.240 nan 0.000 0.514 133 G N -0.454 108.407 108.800 0.102 0.000 2.404 133 G HA2 0.422 4.382 3.960 -0.000 0.000 0.253 133 G HA3 0.422 4.382 3.960 -0.000 0.000 0.253 133 G C -0.956 173.986 174.900 0.069 0.000 1.253 133 G CA 0.134 45.278 45.100 0.074 0.000 0.917 133 G HN 1.702 nan 8.290 nan 0.000 0.480 134 C N -1.416 117.916 119.300 0.053 0.000 3.173 134 C HA 0.996 5.456 4.460 -0.000 0.000 0.310 134 C C -0.197 174.819 174.990 0.043 0.000 1.306 134 C CA 0.029 59.070 59.018 0.038 0.000 1.426 134 C CB 1.163 28.910 27.740 0.011 0.000 1.800 134 C HN 2.030 nan 8.230 nan 0.000 0.470 135 T N -0.278 114.306 114.554 0.050 0.000 2.916 135 T HA 0.691 5.041 4.350 -0.000 0.000 0.305 135 T C -1.342 173.338 174.700 -0.034 0.000 1.119 135 T CA -0.368 61.757 62.100 0.042 0.000 1.008 135 T CB 1.459 70.387 68.868 0.100 0.000 1.129 135 T HN 1.239 nan 8.240 nan 0.000 0.480 136 V N 5.084 124.932 119.914 -0.110 0.000 2.459 136 V HA 0.756 4.876 4.120 -0.000 0.000 0.295 136 V C -0.423 175.570 176.094 -0.168 0.000 1.029 136 V CA -0.562 61.548 62.300 -0.317 0.000 0.874 136 V CB 0.960 32.565 31.823 -0.362 0.000 0.985 136 V HN 1.232 nan 8.190 nan 0.000 0.438 137 H N 1.984 120.934 119.070 -0.199 0.000 3.037 137 H HA 0.670 5.226 4.556 -0.000 0.000 0.355 137 H C -1.396 173.876 175.328 -0.093 0.000 1.263 137 H CA -1.084 54.897 56.048 -0.112 0.000 1.129 137 H CB 0.775 30.527 29.762 -0.018 0.000 1.861 137 H HN 0.303 nan 8.280 nan 0.000 0.546 138 F N 1.076 121.122 119.950 0.161 0.000 2.459 138 F HA 0.312 4.839 4.527 -0.000 0.000 0.346 138 F C 0.411 176.377 175.800 0.276 0.000 1.128 138 F CA -0.240 57.840 58.000 0.134 0.000 1.268 138 F CB 0.863 39.931 39.000 0.115 0.000 1.161 138 F HN 0.352 nan 8.300 nan 0.000 0.583 139 V N 3.260 123.415 119.914 0.401 0.000 2.498 139 V HA 0.608 4.728 4.120 -0.000 0.000 0.279 139 V C 0.262 176.519 176.094 0.272 0.000 1.048 139 V CA -0.537 61.971 62.300 0.346 0.000 0.967 139 V CB 0.771 32.753 31.823 0.265 0.000 0.988 139 V HN 0.884 nan 8.190 nan 0.000 0.473 140 A N 3.303 126.246 122.820 0.204 0.000 2.384 140 A HA 0.636 4.956 4.320 -0.000 0.000 0.312 140 A C 0.983 178.630 177.584 0.105 0.000 1.113 140 A CA -0.489 51.627 52.037 0.132 0.000 0.779 140 A CB 1.042 20.097 19.000 0.091 0.000 1.307 140 A HN 0.718 nan 8.150 nan 0.000 0.436 141 E N 0.783 121.033 120.200 0.083 0.000 2.149 141 E HA -0.229 4.121 4.350 -0.000 0.000 0.215 141 E C 0.165 176.801 176.600 0.061 0.000 1.055 141 E CA 2.097 58.540 56.400 0.072 0.000 0.870 141 E CB -0.160 29.570 29.700 0.049 0.000 0.764 141 E HN 0.837 nan 8.360 nan 0.000 0.463 142 D N -1.181 119.243 120.400 0.041 0.000 2.185 142 D HA 0.089 4.729 4.640 -0.000 0.000 0.247 142 D C 0.692 176.999 176.300 0.011 0.000 1.027 142 D CA -0.491 53.523 54.000 0.023 0.000 0.861 142 D CB 1.677 42.481 40.800 0.008 0.000 1.202 142 D HN -0.106 nan 8.370 nan 0.000 0.453 143 V N -0.772 119.141 119.914 -0.001 0.000 3.299 143 V HA 0.195 4.315 4.120 -0.000 0.000 0.369 143 V C -0.511 175.531 176.094 -0.086 0.000 1.245 143 V CA 0.290 62.571 62.300 -0.032 0.000 1.459 143 V CB -1.311 30.498 31.823 -0.024 0.000 1.203 143 V HN 0.464 nan 8.190 nan 0.000 0.451 144 D N 0.714 121.068 120.400 -0.077 0.000 2.345 144 D HA 0.425 5.065 4.640 -0.000 0.000 0.290 144 D C 1.595 177.846 176.300 -0.083 0.000 1.107 144 D CA 0.622 54.567 54.000 -0.091 0.000 0.836 144 D CB 0.595 41.359 40.800 -0.060 0.000 1.406 144 D HN 0.514 nan 8.370 nan 0.000 0.532 145 A N 0.885 123.672 122.820 -0.055 0.000 2.503 145 A HA 0.525 4.845 4.320 -0.000 0.000 0.263 145 A C 1.253 178.831 177.584 -0.009 0.000 1.258 145 A CA -0.086 51.934 52.037 -0.028 0.000 0.936 145 A CB -0.108 18.889 19.000 -0.006 0.000 1.070 145 A HN 0.121 nan 8.150 nan 0.000 0.522 146 G N 0.765 109.534 108.800 -0.051 0.000 2.248 146 G HA2 0.301 4.261 3.960 -0.000 0.000 0.260 146 G HA3 0.301 4.261 3.960 -0.000 0.000 0.260 146 G C -0.025 174.927 174.900 0.087 0.000 1.214 146 G CA -0.105 45.016 45.100 0.034 0.000 0.979 146 G HN 0.291 nan 8.290 nan 0.000 0.454 147 Q N 1.803 121.734 119.800 0.219 0.000 2.262 147 Q HA 0.080 4.420 4.340 -0.000 0.000 0.272 147 Q C 0.920 177.098 176.000 0.297 0.000 1.076 147 Q CA 0.275 56.226 55.803 0.246 0.000 0.905 147 Q CB 0.992 29.898 28.738 0.280 0.000 1.182 147 Q HN 0.524 nan 8.270 nan 0.000 0.390 148 I N 3.884 124.569 120.570 0.191 0.000 2.618 148 I HA -0.120 4.050 4.170 -0.000 0.000 0.284 148 I C 1.417 177.643 176.117 0.181 0.000 1.146 148 I CA 0.280 61.682 61.300 0.170 0.000 1.425 148 I CB 0.425 38.490 38.000 0.110 0.000 1.383 148 I HN 0.593 nan 8.210 nan 0.000 0.562 149 I N 5.980 126.616 120.570 0.110 0.000 3.194 149 I HA 0.187 4.357 4.170 -0.000 0.000 0.271 149 I C 0.260 176.476 176.117 0.165 0.000 1.150 149 I CA 0.540 61.901 61.300 0.102 0.000 1.440 149 I CB 0.310 38.239 38.000 -0.118 0.000 1.276 149 I HN 0.355 nan 8.210 nan 0.000 0.457 150 L N 0.149 121.424 121.223 0.087 0.000 2.465 150 L HA 0.483 4.823 4.340 -0.000 0.000 0.257 150 L C -1.366 175.539 176.870 0.060 0.000 0.988 150 L CA -0.561 54.338 54.840 0.100 0.000 0.827 150 L CB 2.584 44.698 42.059 0.093 0.000 1.397 150 L HN 0.067 nan 8.230 nan 0.000 0.410 151 Q N 0.988 120.826 119.800 0.063 0.000 2.456 151 Q HA 0.560 4.900 4.340 -0.000 0.000 0.284 151 Q C -1.638 174.389 176.000 0.046 0.000 1.061 151 Q CA -0.852 54.981 55.803 0.049 0.000 0.799 151 Q CB 3.597 32.365 28.738 0.050 0.000 1.445 151 Q HN 0.505 nan 8.270 nan 0.000 0.411 152 E N 0.556 120.780 120.200 0.040 0.000 2.294 152 E HA 0.568 4.918 4.350 -0.000 0.000 0.272 152 E C -1.665 174.957 176.600 0.036 0.000 0.896 152 E CA -0.434 55.988 56.400 0.037 0.000 0.802 152 E CB 1.461 31.182 29.700 0.035 0.000 1.267 152 E HN 0.700 nan 8.360 nan 0.000 0.406 153 A N 2.879 125.719 122.820 0.034 0.000 2.407 153 A HA 0.543 4.863 4.320 -0.000 0.000 0.248 153 A C -0.572 177.031 177.584 0.031 0.000 1.082 153 A CA -0.293 51.766 52.037 0.036 0.000 0.785 153 A CB 0.848 19.867 19.000 0.031 0.000 1.020 153 A HN 0.388 nan 8.150 nan 0.000 0.489 154 V N 4.577 124.513 119.914 0.035 0.000 2.623 154 V HA 0.402 4.522 4.120 -0.000 0.000 0.304 154 V C -2.314 173.795 176.094 0.025 0.000 1.054 154 V CA -1.319 60.996 62.300 0.024 0.000 0.882 154 V CB 2.099 33.935 31.823 0.022 0.000 1.002 154 V HN 0.906 nan 8.190 nan 0.000 0.424 155 P HA 0.201 nan 4.420 nan 0.000 0.272 155 P C -0.838 176.466 177.300 0.006 0.000 1.223 155 P CA 0.016 63.124 63.100 0.013 0.000 0.784 155 P CB 1.420 33.124 31.700 0.007 0.000 0.923 156 V N 3.776 123.695 119.914 0.008 0.000 2.384 156 V HA 0.237 4.357 4.120 -0.000 0.000 0.287 156 V C 0.657 176.748 176.094 -0.005 0.000 1.020 156 V CA -0.576 61.723 62.300 -0.002 0.000 0.850 156 V CB 1.156 32.981 31.823 0.003 0.000 0.987 156 V HN 0.457 nan 8.190 nan 0.000 0.436 157 K N 4.305 124.696 120.400 -0.014 0.000 2.174 157 K HA 0.518 4.838 4.320 -0.000 0.000 0.275 157 K C -0.036 176.556 176.600 -0.014 0.000 1.015 157 K CA -0.676 55.603 56.287 -0.013 0.000 0.933 157 K CB 1.349 33.840 32.500 -0.016 0.000 1.025 157 K HN 0.529 nan 8.250 nan 0.000 0.463 158 R N 0.433 120.927 120.500 -0.010 0.000 2.537 158 R HA 0.073 4.413 4.340 -0.000 0.000 0.280 158 R C 0.872 177.164 176.300 -0.013 0.000 1.058 158 R CA 0.893 56.987 56.100 -0.010 0.000 1.057 158 R CB 0.402 30.698 30.300 -0.006 0.000 0.973 158 R HN 1.039 nan 8.270 nan 0.000 0.438 159 G N 1.953 110.743 108.800 -0.016 0.000 2.176 159 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.232 159 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.232 159 G C -0.151 174.734 174.900 -0.024 0.000 0.986 159 G CA -0.239 44.851 45.100 -0.018 0.000 0.643 159 G HN 0.588 nan 8.290 nan 0.000 0.522 160 D N 1.525 121.908 120.400 -0.029 0.000 2.372 160 D HA 0.523 5.163 4.640 -0.000 0.000 0.243 160 D C 1.296 177.570 176.300 -0.043 0.000 1.121 160 D CA 1.180 55.156 54.000 -0.040 0.000 0.898 160 D CB 1.200 41.972 40.800 -0.046 0.000 1.202 160 D HN 0.475 nan 8.370 nan 0.000 0.428 161 T N -2.108 112.415 114.554 -0.051 0.000 2.922 161 T HA 0.322 4.672 4.350 -0.000 0.000 0.281 161 T C 1.465 176.123 174.700 -0.069 0.000 1.005 161 T CA -0.805 61.265 62.100 -0.050 0.000 0.982 161 T CB 0.656 69.499 68.868 -0.043 0.000 1.158 161 T HN 0.014 nan 8.240 nan 0.000 0.566 162 V N 1.014 120.891 119.914 -0.062 0.000 2.407 162 V HA -0.087 4.033 4.120 -0.000 0.000 0.248 162 V C 3.101 179.122 176.094 -0.122 0.000 1.055 162 V CA 2.246 64.501 62.300 -0.075 0.000 1.049 162 V CB -1.680 30.121 31.823 -0.036 0.000 0.662 162 V HN 1.043 nan 8.190 nan 0.000 0.455 163 A N 1.013 123.780 122.820 -0.088 0.000 1.873 163 A HA -0.221 4.099 4.320 -0.000 0.000 0.215 163 A C 2.534 180.050 177.584 -0.114 0.000 1.186 163 A CA 2.558 54.540 52.037 -0.091 0.000 0.616 163 A CB -1.032 17.934 19.000 -0.056 0.000 0.823 163 A HN 0.628 nan 8.150 nan 0.000 0.442 164 T N -1.953 112.542 114.554 -0.098 0.000 2.821 164 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 164 T C 1.787 176.407 174.700 -0.133 0.000 1.046 164 T CA 1.425 63.468 62.100 -0.094 0.000 1.139 164 T CB -0.453 68.375 68.868 -0.066 0.000 0.871 164 T HN 0.204 nan 8.240 nan 0.000 0.454 165 L N 2.519 123.641 121.223 -0.168 0.000 2.027 165 L HA 0.023 4.363 4.340 -0.000 0.000 0.206 165 L C 2.804 179.439 176.870 -0.392 0.000 1.074 165 L CA 2.276 56.988 54.840 -0.214 0.000 0.745 165 L CB -1.031 40.918 42.059 -0.183 0.000 0.898 165 L HN 0.515 nan 8.230 nan 0.000 0.433 166 S N -1.306 114.034 115.700 -0.600 0.000 2.382 166 S HA -0.238 4.232 4.470 -0.000 0.000 0.228 166 S C 1.840 176.249 174.600 -0.318 0.000 1.027 166 S CA 1.384 59.111 58.200 -0.788 0.000 0.991 166 S CB -0.739 62.121 63.200 -0.567 0.000 0.823 166 S HN 0.632 nan 8.310 nan 0.000 0.469 167 E N 0.994 121.070 120.200 -0.207 0.000 2.051 167 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 167 E C 2.417 178.946 176.600 -0.119 0.000 0.991 167 E CA 1.040 57.367 56.400 -0.122 0.000 0.799 167 E CB -0.174 29.477 29.700 -0.083 0.000 0.748 167 E HN 0.554 nan 8.360 nan 0.000 0.449 168 R N 0.523 120.950 120.500 -0.121 0.000 2.081 168 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 168 R C 2.220 178.466 176.300 -0.090 0.000 1.131 168 R CA 1.191 57.237 56.100 -0.089 0.000 0.960 168 R CB -0.079 30.177 30.300 -0.073 0.000 0.856 168 R HN 0.043 nan 8.270 nan 0.000 0.436 169 V N 1.339 121.194 119.914 -0.099 0.000 2.515 169 V HA -0.202 3.918 4.120 -0.000 0.000 0.250 169 V C 2.132 178.169 176.094 -0.095 0.000 1.058 169 V CA 1.663 63.938 62.300 -0.041 0.000 1.064 169 V CB -0.400 31.477 31.823 0.090 0.000 0.675 169 V HN 0.343 nan 8.190 nan 0.000 0.461 170 K N -0.089 120.215 120.400 -0.160 0.000 2.152 170 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 170 K C 2.061 178.292 176.600 -0.615 0.000 1.048 170 K CA 1.257 57.337 56.287 -0.346 0.000 0.933 170 K CB -0.283 32.038 32.500 -0.298 0.000 0.721 170 K HN 0.405 nan 8.250 nan 0.000 0.447 171 L N 0.166 121.195 121.223 -0.324 0.000 2.083 171 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 171 L C 2.559 179.364 176.870 -0.108 0.000 1.083 171 L CA 1.139 55.862 54.840 -0.195 0.000 0.752 171 L CB -0.578 41.441 42.059 -0.067 0.000 0.899 171 L HN 0.195 nan 8.230 nan 0.000 0.433 172 A N -0.036 122.734 122.820 -0.083 0.000 1.897 172 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 172 A C 2.139 179.723 177.584 -0.000 0.000 1.181 172 A CA 1.259 53.285 52.037 -0.018 0.000 0.620 172 A CB -0.363 18.634 19.000 -0.005 0.000 0.821 172 A HN 0.428 nan 8.150 nan 0.000 0.443 173 E N -0.533 119.639 120.200 -0.046 0.000 2.118 173 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 173 E C 1.629 178.339 176.600 0.182 0.000 0.992 173 E CA 1.500 57.921 56.400 0.035 0.000 0.804 173 E CB -0.421 29.284 29.700 0.009 0.000 0.741 173 E HN 0.857 nan 8.360 nan 0.000 0.458 174 H N -0.006 119.118 119.070 0.090 0.000 2.545 174 H HA 0.010 4.566 4.556 -0.000 0.000 0.282 174 H C 1.737 177.107 175.328 0.069 0.000 1.020 174 H CA 0.480 56.573 56.048 0.076 0.000 1.243 174 H CB 0.279 30.067 29.762 0.043 0.000 1.377 174 H HN 0.049 nan 8.280 nan 0.000 0.581 175 K N 0.574 121.078 120.400 0.173 0.000 2.172 175 K HA 0.041 4.361 4.320 -0.000 0.000 0.203 175 K C 2.181 178.853 176.600 0.120 0.000 1.040 175 K CA 0.778 57.136 56.287 0.120 0.000 0.974 175 K CB 0.242 32.791 32.500 0.083 0.000 0.857 175 K HN 0.242 nan 8.250 nan 0.000 0.464 176 I N -1.349 119.290 120.570 0.115 0.000 2.439 176 I HA -0.117 4.053 4.170 -0.000 0.000 0.251 176 I C 2.114 178.325 176.117 0.157 0.000 1.139 176 I CA 1.028 62.391 61.300 0.105 0.000 1.438 176 I CB -0.275 37.761 38.000 0.060 0.000 1.085 176 I HN -0.098 nan 8.210 nan 0.000 0.427 177 F N 3.011 122.973 119.950 0.020 0.000 2.075 177 F HA 0.068 4.595 4.527 -0.000 0.000 0.297 177 F C -0.421 175.368 175.800 -0.019 0.000 1.113 177 F CA 0.885 58.882 58.000 -0.006 0.000 1.218 177 F CB -1.935 37.072 39.000 0.011 0.000 0.984 177 F HN 0.078 nan 8.300 nan 0.000 0.472 178 P HA -0.113 nan 4.420 nan 0.000 0.217 178 P C 1.531 178.867 177.300 0.060 0.000 1.150 178 P CA 2.247 65.376 63.100 0.049 0.000 0.832 178 P CB -0.289 31.424 31.700 0.022 0.000 0.787 179 A N -0.051 122.820 122.820 0.084 0.000 1.930 179 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 179 A C 2.290 179.900 177.584 0.044 0.000 1.175 179 A CA 1.952 54.026 52.037 0.062 0.000 0.627 179 A CB -1.514 17.532 19.000 0.077 0.000 0.815 179 A HN 0.201 nan 8.150 nan 0.000 0.443 180 A N -0.536 122.324 122.820 0.067 0.000 1.929 180 A HA 0.089 4.409 4.320 -0.000 0.000 0.216 180 A C 2.077 179.654 177.584 -0.011 0.000 1.176 180 A CA 1.459 53.500 52.037 0.006 0.000 0.628 180 A CB -0.567 18.427 19.000 -0.009 0.000 0.816 180 A HN 0.692 nan 8.150 nan 0.000 0.444 181 L N -0.369 120.889 121.223 0.057 0.000 2.042 181 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 181 L C 2.395 179.250 176.870 -0.025 0.000 1.076 181 L CA 2.732 57.577 54.840 0.008 0.000 0.749 181 L CB -0.700 41.339 42.059 -0.034 0.000 0.893 181 L HN 0.440 nan 8.230 nan 0.000 0.432 182 Q N -0.691 119.097 119.800 -0.021 0.000 2.020 182 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 182 Q C 2.120 178.091 176.000 -0.048 0.000 0.982 182 Q CA 1.901 57.688 55.803 -0.026 0.000 0.838 182 Q CB -0.513 28.218 28.738 -0.011 0.000 0.899 182 Q HN 0.463 nan 8.270 nan 0.000 0.423 183 L N -0.320 120.856 121.223 -0.077 0.000 1.971 183 L HA -0.202 4.138 4.340 -0.000 0.000 0.215 183 L C 2.378 179.156 176.870 -0.153 0.000 1.072 183 L CA 1.652 56.396 54.840 -0.160 0.000 0.758 183 L CB -1.444 40.452 42.059 -0.272 0.000 0.889 183 L HN 0.199 nan 8.230 nan 0.000 0.433 184 V N -0.158 119.683 119.914 -0.121 0.000 2.427 184 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 184 V C 2.720 178.810 176.094 -0.006 0.000 1.051 184 V CA 1.381 63.652 62.300 -0.048 0.000 1.048 184 V CB -0.825 30.980 31.823 -0.029 0.000 0.666 184 V HN 0.484 nan 8.190 nan 0.000 0.456 185 A N 0.515 123.326 122.820 -0.016 0.000 2.014 185 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 185 A C 2.345 179.926 177.584 -0.006 0.000 1.163 185 A CA 1.748 53.784 52.037 -0.002 0.000 0.652 185 A CB -0.440 18.554 19.000 -0.009 0.000 0.808 185 A HN 0.669 nan 8.150 nan 0.000 0.449 186 S N -2.251 113.436 115.700 -0.021 0.000 2.575 186 S HA 0.395 4.865 4.470 -0.000 0.000 0.215 186 S C 1.402 175.991 174.600 -0.019 0.000 0.966 186 S CA 1.013 59.203 58.200 -0.017 0.000 0.911 186 S CB -0.146 63.042 63.200 -0.020 0.000 0.780 186 S HN 1.828 nan 8.310 nan 0.000 0.514 187 G N 0.784 109.570 108.800 -0.023 0.000 2.205 187 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.261 187 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.261 187 G C 0.885 175.757 174.900 -0.047 0.000 0.980 187 G CA 0.649 45.736 45.100 -0.021 0.000 0.632 187 G HN 0.521 nan 8.290 nan 0.000 0.533 188 T N -0.421 114.084 114.554 -0.081 0.000 2.720 188 T HA 0.125 4.475 4.350 -0.000 0.000 0.268 188 T C 1.151 175.706 174.700 -0.242 0.000 1.037 188 T CA 1.601 63.629 62.100 -0.121 0.000 1.144 188 T CB 0.090 68.866 68.868 -0.154 0.000 0.864 188 T HN 0.478 nan 8.240 nan 0.000 0.444 189 V N 1.483 121.203 119.914 -0.325 0.000 2.495 189 V HA 0.491 4.611 4.120 -0.000 0.000 0.298 189 V C -0.519 175.527 176.094 -0.080 0.000 1.031 189 V CA -0.790 61.269 62.300 -0.400 0.000 0.871 189 V CB 1.860 33.278 31.823 -0.675 0.000 0.988 189 V HN 0.293 nan 8.190 nan 0.000 0.432 190 Q N 2.640 122.436 119.800 -0.007 0.000 2.495 190 Q HA 0.572 4.912 4.340 -0.000 0.000 0.287 190 Q C -1.349 174.640 176.000 -0.018 0.000 1.078 190 Q CA -0.892 54.936 55.803 0.042 0.000 0.793 190 Q CB 3.191 31.926 28.738 -0.005 0.000 1.459 190 Q HN 0.560 nan 8.270 nan 0.000 0.422 191 L N 1.586 122.671 121.223 -0.229 0.000 2.281 191 L HA 0.446 4.786 4.340 -0.000 0.000 0.285 191 L C 0.339 177.117 176.870 -0.154 0.000 1.074 191 L CA -0.125 54.509 54.840 -0.343 0.000 0.817 191 L CB 0.552 42.220 42.059 -0.652 0.000 1.168 191 L HN 0.802 nan 8.230 nan 0.000 0.434 192 G N 2.561 111.316 108.800 -0.075 0.000 2.606 192 G HA2 0.052 4.012 3.960 -0.000 0.000 0.252 192 G HA3 0.052 4.012 3.960 -0.000 0.000 0.252 192 G C 0.565 175.433 174.900 -0.052 0.000 1.206 192 G CA -0.363 44.715 45.100 -0.038 0.000 0.861 192 G HN 0.697 nan 8.290 nan 0.000 0.561 193 E N 0.401 120.580 120.200 -0.036 0.000 2.347 193 E HA -0.112 4.238 4.350 -0.000 0.000 0.196 193 E C 1.946 178.529 176.600 -0.028 0.000 1.008 193 E CA 0.678 57.056 56.400 -0.037 0.000 0.852 193 E CB -0.027 29.656 29.700 -0.029 0.000 0.783 193 E HN 0.687 nan 8.360 nan 0.000 0.505 194 N N -0.332 118.358 118.700 -0.018 0.000 2.521 194 N HA 0.010 4.750 4.740 -0.000 0.000 0.188 194 N C 1.278 176.780 175.510 -0.012 0.000 1.146 194 N CA 0.917 53.961 53.050 -0.010 0.000 0.893 194 N CB 0.160 38.647 38.487 -0.000 0.000 0.975 194 N HN 0.114 nan 8.380 nan 0.000 0.451 195 G N -1.019 107.766 108.800 -0.025 0.000 2.284 195 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.247 195 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.247 195 G C 0.138 175.028 174.900 -0.017 0.000 1.012 195 G CA 0.382 45.465 45.100 -0.030 0.000 0.618 195 G HN 0.360 nan 8.290 nan 0.000 0.521 196 K N 0.235 120.638 120.400 0.005 0.000 2.107 196 K HA 0.575 4.895 4.320 -0.000 0.000 0.251 196 K C 0.535 177.169 176.600 0.056 0.000 1.012 196 K CA -1.040 55.269 56.287 0.036 0.000 0.920 196 K CB 1.170 33.697 32.500 0.044 0.000 1.033 196 K HN 0.270 nan 8.250 nan 0.000 0.478 197 I N 0.629 121.269 120.570 0.118 0.000 2.813 197 I HA -0.105 4.065 4.170 -0.000 0.000 0.287 197 I C -0.324 175.912 176.117 0.199 0.000 1.196 197 I CA 0.319 61.733 61.300 0.191 0.000 1.421 197 I CB 0.365 38.533 38.000 0.279 0.000 1.365 197 I HN 0.524 nan 8.210 nan 0.000 0.591 198 C N 7.951 127.370 119.300 0.198 0.000 2.446 198 C HA 0.557 5.017 4.460 -0.000 0.000 0.329 198 C C -1.446 173.670 174.990 0.209 0.000 1.166 198 C CA -0.671 58.465 59.018 0.197 0.000 1.341 198 C CB -0.464 27.333 27.740 0.095 0.000 1.970 198 C HN 0.753 nan 8.230 nan 0.000 0.452 199 W N 4.754 126.086 121.300 0.054 0.000 2.391 199 W HA 0.571 5.231 4.660 -0.000 0.000 0.311 199 W C 0.459 177.001 176.519 0.039 0.000 1.087 199 W CA -0.200 57.176 57.345 0.051 0.000 1.209 199 W CB 1.407 30.894 29.460 0.045 0.000 1.273 199 W HN 0.714 nan 8.180 nan 0.000 0.482 200 V N 0.000 120.032 119.914 0.197 0.000 2.409 200 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 200 V CA 0.000 62.380 62.300 0.133 0.000 1.235 200 V CB 0.000 31.864 31.823 0.069 0.000 1.184 200 V HN 0.000 nan 8.190 nan 0.000 0.556