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 3imb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIWSKEEVV NKLHEIKNKG YLSVPTDMFR TDDGVVGQIL ERQFGVQENN DATA SEQUENCE ITLGDLGEFE LKGMRNRKAK SNLTLFHKKP VAGQTVIQIF NRFGYVKPSS DATA SEQUENCE RNPEVMKKKL FTTIKGGRLN NLGLTLNAKH ASEINLYYQD EYLSTWDLNL DATA SEQUENCE SKIEKLVLVF AETIGRANSP EEQFHFTKAY MLTEINDITS LINDGVLVMD DATA SEQUENCE LCIDQDLSKS KGPHDRGPHL RIPISKLDKL YRNIERLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.341 176.300 0.068 0.000 1.140 1 M CA 0.000 55.336 55.300 0.060 0.000 0.988 1 M CB 0.000 32.636 32.600 0.061 0.000 1.302 2 K N 2.852 123.319 120.400 0.112 0.000 2.297 2 K HA 0.376 4.694 4.320 -0.002 0.000 0.286 2 K C -1.116 175.588 176.600 0.173 0.000 1.053 2 K CA -0.221 56.111 56.287 0.075 0.000 0.940 2 K CB 0.706 33.221 32.500 0.025 0.000 1.019 2 K HN 0.167 nan 8.250 nan 0.000 0.475 3 I N 5.229 125.846 120.570 0.078 0.000 2.325 3 I HA 0.155 4.324 4.170 -0.002 0.000 0.291 3 I C -0.400 175.796 176.117 0.132 0.000 1.019 3 I CA -0.721 60.665 61.300 0.143 0.000 1.302 3 I CB 0.045 38.077 38.000 0.053 0.000 1.401 3 I HN 0.569 nan 8.210 nan 0.000 0.485 4 W N 5.024 126.388 121.300 0.107 0.000 2.365 4 W HA 0.417 5.075 4.660 -0.002 0.000 0.316 4 W C 0.913 177.577 176.519 0.241 0.000 1.164 4 W CA -0.270 57.185 57.345 0.184 0.000 1.204 4 W CB 0.995 30.613 29.460 0.264 0.000 1.213 4 W HN 0.564 nan 8.180 nan 0.000 0.539 5 S N 2.126 118.042 115.700 0.360 0.000 2.617 5 S HA 0.201 4.669 4.470 -0.002 0.000 0.269 5 S C 1.187 176.048 174.600 0.436 0.000 1.292 5 S CA -0.600 57.806 58.200 0.342 0.000 1.010 5 S CB 1.560 64.862 63.200 0.169 0.000 0.944 5 S HN 0.655 nan 8.310 nan 0.000 0.536 6 K N 0.988 121.622 120.400 0.390 0.000 2.057 6 K HA -0.210 4.108 4.320 -0.002 0.000 0.207 6 K C 2.133 178.795 176.600 0.104 0.000 1.049 6 K CA 1.769 58.144 56.287 0.145 0.000 0.931 6 K CB -0.386 32.198 32.500 0.141 0.000 0.714 6 K HN 0.877 nan 8.250 nan 0.000 0.440 7 E N 0.936 121.212 120.200 0.126 0.000 2.070 7 E HA -0.283 4.065 4.350 -0.002 0.000 0.197 7 E C 1.618 178.293 176.600 0.127 0.000 1.004 7 E CA 1.772 58.231 56.400 0.099 0.000 0.805 7 E CB -0.132 29.614 29.700 0.077 0.000 0.744 7 E HN 0.454 nan 8.360 nan 0.000 0.451 8 E N 0.085 120.387 120.200 0.170 0.000 2.118 8 E HA -0.162 4.186 4.350 -0.002 0.000 0.195 8 E C 2.264 179.109 176.600 0.408 0.000 0.992 8 E CA 1.458 57.992 56.400 0.222 0.000 0.804 8 E CB 0.076 29.865 29.700 0.149 0.000 0.741 8 E HN 0.175 nan 8.360 nan 0.000 0.458 9 V N 0.571 120.738 119.914 0.421 0.000 2.295 9 V HA -0.232 3.887 4.120 -0.002 0.000 0.246 9 V C 2.286 178.467 176.094 0.145 0.000 1.049 9 V CA 1.309 63.803 62.300 0.324 0.000 1.024 9 V CB -0.341 31.499 31.823 0.028 0.000 0.648 9 V HN 0.146 nan 8.190 nan 0.000 0.447 10 V N 0.750 120.714 119.914 0.084 0.000 2.343 10 V HA -0.242 3.877 4.120 -0.002 0.000 0.247 10 V C 2.357 178.533 176.094 0.137 0.000 1.051 10 V CA 2.159 64.497 62.300 0.063 0.000 1.036 10 V CB -0.861 31.006 31.823 0.072 0.000 0.654 10 V HN 0.572 nan 8.190 nan 0.000 0.451 11 N N 0.266 119.051 118.700 0.140 0.000 2.120 11 N HA -0.184 4.554 4.740 -0.002 0.000 0.188 11 N C 1.826 177.383 175.510 0.077 0.000 1.024 11 N CA 1.461 54.586 53.050 0.126 0.000 0.852 11 N CB -0.372 38.164 38.487 0.082 0.000 1.003 11 N HN 0.398 nan 8.380 nan 0.000 0.424 12 K N 1.218 121.635 120.400 0.027 0.000 2.026 12 K HA 0.064 4.383 4.320 -0.002 0.000 0.208 12 K C 2.033 178.495 176.600 -0.230 0.000 1.048 12 K CA 0.680 56.863 56.287 -0.173 0.000 0.929 12 K CB -0.419 31.806 32.500 -0.458 0.000 0.713 12 K HN 0.076 nan 8.250 nan 0.000 0.439 13 L N 0.153 121.288 121.223 -0.147 0.000 2.043 13 L HA -0.291 4.047 4.340 -0.002 0.000 0.212 13 L C 2.532 179.325 176.870 -0.129 0.000 1.075 13 L CA 1.541 56.304 54.840 -0.129 0.000 0.752 13 L CB -0.649 41.326 42.059 -0.141 0.000 0.891 13 L HN 0.434 nan 8.230 nan 0.000 0.432 14 H N -0.648 118.402 119.070 -0.032 0.000 2.357 14 H HA -0.191 4.363 4.556 -0.002 0.000 0.301 14 H C 2.158 177.482 175.328 -0.007 0.000 1.082 14 H CA 1.715 57.755 56.048 -0.012 0.000 1.342 14 H CB -0.006 29.750 29.762 -0.010 0.000 1.389 14 H HN 0.449 nan 8.280 nan 0.000 0.511 15 E N 0.897 121.150 120.200 0.087 0.000 2.049 15 E HA -0.172 4.176 4.350 -0.002 0.000 0.198 15 E C 2.269 178.886 176.600 0.027 0.000 1.007 15 E CA 1.458 57.877 56.400 0.032 0.000 0.809 15 E CB -0.135 29.552 29.700 -0.022 0.000 0.749 15 E HN 0.363 nan 8.360 nan 0.000 0.450 16 I N 0.871 121.433 120.570 -0.013 0.000 2.226 16 I HA -0.256 3.912 4.170 -0.002 0.000 0.245 16 I C 2.773 178.978 176.117 0.146 0.000 1.100 16 I CA 1.315 62.634 61.300 0.033 0.000 1.374 16 I CB -0.282 37.691 38.000 -0.045 0.000 1.057 16 I HN 0.136 nan 8.210 nan 0.000 0.413 17 K N 1.051 121.532 120.400 0.135 0.000 2.057 17 K HA -0.191 4.127 4.320 -0.002 0.000 0.207 17 K C 1.841 178.595 176.600 0.257 0.000 1.049 17 K CA 1.631 58.048 56.287 0.217 0.000 0.931 17 K CB -0.033 32.522 32.500 0.091 0.000 0.714 17 K HN 0.225 nan 8.250 nan 0.000 0.440 18 N N 1.204 119.996 118.700 0.153 0.000 2.364 18 N HA -0.120 4.619 4.740 -0.002 0.000 0.183 18 N C 1.075 176.621 175.510 0.060 0.000 1.022 18 N CA 1.028 54.142 53.050 0.106 0.000 0.883 18 N CB 0.025 38.563 38.487 0.084 0.000 0.965 18 N HN 0.288 nan 8.380 nan 0.000 0.438 19 K N 0.206 120.644 120.400 0.063 0.000 2.365 19 K HA 0.065 4.384 4.320 -0.002 0.000 0.199 19 K C 1.173 177.760 176.600 -0.023 0.000 1.045 19 K CA 0.456 56.764 56.287 0.036 0.000 0.962 19 K CB -0.003 32.535 32.500 0.062 0.000 0.759 19 K HN 0.219 nan 8.250 nan 0.000 0.469 20 G N 0.900 109.613 108.800 -0.144 0.000 2.562 20 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.250 20 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.250 20 G C -0.758 173.924 174.900 -0.363 0.000 1.269 20 G CA -0.404 44.377 45.100 -0.531 0.000 0.919 20 G HN 0.217 nan 8.290 nan 0.000 0.574 21 Y N 0.448 120.611 120.300 -0.227 0.000 2.496 21 Y HA 0.479 5.027 4.550 -0.003 0.000 0.334 21 Y C 1.254 177.176 175.900 0.037 0.000 1.080 21 Y CA 0.041 58.114 58.100 -0.046 0.000 1.355 21 Y CB 0.481 38.903 38.460 -0.063 0.000 1.193 21 Y HN 0.456 nan 8.280 nan 0.000 0.523 22 L N 3.274 124.645 121.223 0.247 0.000 2.309 22 L HA 0.415 4.753 4.340 -0.002 0.000 0.282 22 L C 0.219 177.260 176.870 0.286 0.000 1.036 22 L CA -0.489 54.500 54.840 0.249 0.000 0.806 22 L CB 1.400 43.637 42.059 0.296 0.000 1.220 22 L HN 0.553 nan 8.230 nan 0.000 0.429 23 S N 1.150 116.975 115.700 0.208 0.000 2.672 23 S HA 0.426 4.895 4.470 -0.002 0.000 0.276 23 S C -0.202 174.527 174.600 0.215 0.000 1.207 23 S CA -0.631 57.681 58.200 0.186 0.000 1.002 23 S CB 1.899 65.163 63.200 0.106 0.000 0.998 23 S HN 0.283 nan 8.310 nan 0.000 0.542 24 V N 4.430 124.474 119.914 0.216 0.000 2.408 24 V HA 0.236 4.355 4.120 -0.002 0.000 0.267 24 V C -2.066 174.121 176.094 0.155 0.000 1.047 24 V CA -1.653 60.779 62.300 0.221 0.000 0.937 24 V CB 0.246 32.251 31.823 0.302 0.000 0.999 24 V HN 0.671 nan 8.190 nan 0.000 0.472 25 P HA 0.061 nan 4.420 nan 0.000 0.267 25 P C 1.206 178.582 177.300 0.127 0.000 1.200 25 P CA 0.048 63.213 63.100 0.109 0.000 0.772 25 P CB 0.467 32.224 31.700 0.094 0.000 0.855 26 T N -2.092 112.520 114.554 0.097 0.000 2.915 26 T HA -0.179 4.170 4.350 -0.002 0.000 0.269 26 T C 1.274 176.052 174.700 0.129 0.000 1.071 26 T CA 1.299 63.464 62.100 0.109 0.000 1.132 26 T CB -0.701 68.206 68.868 0.064 0.000 0.878 26 T HN 0.523 nan 8.240 nan 0.000 0.479 27 D N 0.724 121.183 120.400 0.099 0.000 2.269 27 D HA -0.074 4.564 4.640 -0.002 0.000 0.208 27 D C 1.885 178.238 176.300 0.089 0.000 0.963 27 D CA 0.643 54.693 54.000 0.083 0.000 0.864 27 D CB -0.240 40.596 40.800 0.061 0.000 0.936 27 D HN 0.463 nan 8.370 nan 0.000 0.505 28 M N -0.775 118.893 119.600 0.115 0.000 2.534 28 M HA 0.122 4.601 4.480 -0.002 0.000 0.263 28 M C 0.238 176.611 176.300 0.122 0.000 1.152 28 M CA -0.314 55.047 55.300 0.101 0.000 1.145 28 M CB 0.338 32.999 32.600 0.101 0.000 1.333 28 M HN -0.138 nan 8.290 nan 0.000 0.477 29 F N 3.314 123.294 119.950 0.050 0.000 2.578 29 F HA -0.004 4.521 4.527 -0.002 0.000 0.381 29 F C 1.112 176.941 175.800 0.048 0.000 1.069 29 F CA 0.622 58.656 58.000 0.057 0.000 1.231 29 F CB 0.327 39.363 39.000 0.060 0.000 1.086 29 F HN 0.158 nan 8.300 nan 0.000 0.564 30 R N 2.578 122.517 120.500 -0.935 0.000 2.481 30 R HA 0.152 4.490 4.340 -0.002 0.000 0.396 30 R C -0.543 175.336 176.300 -0.701 0.000 0.950 30 R CA 0.036 55.736 56.100 -0.667 0.000 1.095 30 R CB -0.956 29.187 30.300 -0.262 0.000 1.472 30 R HN 0.561 nan 8.270 nan 0.000 0.628 31 T N 0.939 114.735 114.554 -1.262 0.000 3.357 31 T HA -0.193 4.155 4.350 -0.002 0.000 0.422 31 T C -0.731 173.845 174.700 -0.208 0.000 0.768 31 T CA 1.708 63.513 62.100 -0.492 0.000 2.153 31 T CB -1.062 67.698 68.868 -0.179 0.000 1.688 31 T HN 0.665 nan 8.240 nan 0.000 0.659 32 D N 0.025 120.338 120.400 -0.145 0.000 2.686 32 D HA 0.339 4.977 4.640 -0.002 0.000 0.249 32 D C 0.762 177.086 176.300 0.040 0.000 1.260 32 D CA -0.884 53.087 54.000 -0.049 0.000 0.910 32 D CB 1.227 41.980 40.800 -0.080 0.000 1.323 32 D HN 0.035 nan 8.370 nan 0.000 0.561 33 D N 2.572 123.004 120.400 0.054 0.000 2.149 33 D HA -0.147 4.491 4.640 -0.002 0.000 0.194 33 D C 1.780 178.128 176.300 0.081 0.000 1.001 33 D CA 1.438 55.488 54.000 0.083 0.000 0.849 33 D CB -0.047 40.793 40.800 0.067 0.000 0.939 33 D HN 0.643 nan 8.370 nan 0.000 0.449 34 G N 0.734 109.566 108.800 0.052 0.000 2.708 34 G HA2 -0.124 3.834 3.960 -0.002 0.000 0.210 34 G HA3 -0.124 3.834 3.960 -0.002 0.000 0.210 34 G C 1.629 176.527 174.900 -0.002 0.000 1.141 34 G CA 0.225 45.345 45.100 0.032 0.000 0.788 34 G HN 0.259 nan 8.290 nan 0.000 0.531 35 V N 0.237 120.154 119.914 0.004 0.000 2.490 35 V HA -0.156 3.963 4.120 -0.002 0.000 0.250 35 V C 2.712 178.667 176.094 -0.231 0.000 1.061 35 V CA 1.905 64.182 62.300 -0.039 0.000 1.064 35 V CB -0.036 31.834 31.823 0.078 0.000 0.670 35 V HN 0.232 nan 8.190 nan 0.000 0.461 36 V N 0.812 120.529 119.914 -0.328 0.000 2.324 36 V HA -0.184 3.935 4.120 -0.002 0.000 0.250 36 V C 2.422 178.446 176.094 -0.117 0.000 1.060 36 V CA 2.697 64.710 62.300 -0.478 0.000 1.042 36 V CB -0.890 30.828 31.823 -0.176 0.000 0.650 36 V HN 0.617 nan 8.190 nan 0.000 0.450 37 G N -1.645 107.112 108.800 -0.071 0.000 2.394 37 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.215 37 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.215 37 G C 1.419 176.273 174.900 -0.077 0.000 1.165 37 G CA 0.649 45.711 45.100 -0.065 0.000 0.784 37 G HN 0.521 nan 8.290 nan 0.000 0.535 38 Q N 0.453 120.217 119.800 -0.060 0.000 2.061 38 Q HA -0.061 4.278 4.340 -0.002 0.000 0.204 38 Q C 2.688 178.667 176.000 -0.035 0.000 0.984 38 Q CA 0.982 56.761 55.803 -0.039 0.000 0.846 38 Q CB -0.460 28.267 28.738 -0.019 0.000 0.902 38 Q HN 0.567 nan 8.270 nan 0.000 0.421 39 I N 0.348 120.891 120.570 -0.045 0.000 2.179 39 I HA -0.277 3.892 4.170 -0.002 0.000 0.242 39 I C 2.331 178.427 176.117 -0.034 0.000 1.088 39 I CA 0.637 61.938 61.300 0.000 0.000 1.357 39 I CB -0.366 37.648 38.000 0.023 0.000 1.051 39 I HN 0.147 nan 8.210 nan 0.000 0.409 40 L N 1.086 122.226 121.223 -0.138 0.000 2.013 40 L HA -0.259 4.080 4.340 -0.002 0.000 0.212 40 L C 2.395 179.183 176.870 -0.137 0.000 1.073 40 L CA 1.964 56.591 54.840 -0.355 0.000 0.753 40 L CB -0.731 41.033 42.059 -0.490 0.000 0.890 40 L HN 0.213 nan 8.230 nan 0.000 0.432 41 E N -1.088 119.041 120.200 -0.120 0.000 2.058 41 E HA -0.243 4.105 4.350 -0.002 0.000 0.194 41 E C 2.209 178.819 176.600 0.017 0.000 0.997 41 E CA 1.149 57.505 56.400 -0.074 0.000 0.801 41 E CB -0.068 29.588 29.700 -0.074 0.000 0.746 41 E HN 0.354 nan 8.360 nan 0.000 0.450 42 R N 0.662 121.171 120.500 0.015 0.000 2.081 42 R HA -0.111 4.228 4.340 -0.002 0.000 0.235 42 R C 2.203 178.533 176.300 0.051 0.000 1.131 42 R CA 0.961 57.085 56.100 0.040 0.000 0.960 42 R CB -0.704 29.619 30.300 0.038 0.000 0.856 42 R HN 0.307 nan 8.270 nan 0.000 0.436 43 Q N -0.438 119.380 119.800 0.029 0.000 2.135 43 Q HA -0.099 4.239 4.340 -0.002 0.000 0.204 43 Q C 1.912 177.884 176.000 -0.047 0.000 0.981 43 Q CA 1.289 57.081 55.803 -0.018 0.000 0.856 43 Q CB -0.238 28.453 28.738 -0.078 0.000 0.902 43 Q HN 0.308 nan 8.270 nan 0.000 0.425 44 F N -0.575 119.302 119.950 -0.121 0.000 2.780 44 F HA 0.125 4.651 4.527 -0.002 0.000 0.299 44 F C 1.529 177.401 175.800 0.121 0.000 1.146 44 F CA 0.884 58.804 58.000 -0.134 0.000 1.428 44 F CB 0.247 38.966 39.000 -0.468 0.000 1.115 44 F HN 0.236 nan 8.300 nan 0.000 0.583 45 G N 0.427 109.361 108.800 0.223 0.000 2.132 45 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.234 45 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.234 45 G C -0.174 174.835 174.900 0.182 0.000 0.989 45 G CA 0.069 45.293 45.100 0.207 0.000 0.676 45 G HN 0.120 nan 8.290 nan 0.000 0.522 46 V N 3.304 123.299 119.914 0.135 0.000 2.383 46 V HA 0.501 4.619 4.120 -0.002 0.000 0.275 46 V C 0.837 176.958 176.094 0.045 0.000 1.036 46 V CA -0.596 61.751 62.300 0.078 0.000 0.889 46 V CB 1.605 33.433 31.823 0.008 0.000 0.985 46 V HN 0.611 nan 8.190 nan 0.000 0.459 47 Q N 3.500 123.325 119.800 0.042 0.000 2.317 47 Q HA 0.309 4.648 4.340 -0.002 0.000 0.229 47 Q C 0.034 176.041 176.000 0.012 0.000 0.984 47 Q CA -0.595 55.225 55.803 0.028 0.000 0.911 47 Q CB 1.203 29.959 28.738 0.030 0.000 1.217 47 Q HN 0.764 nan 8.270 nan 0.000 0.501 48 E N 1.161 121.366 120.200 0.008 0.000 2.480 48 E HA -0.010 4.338 4.350 -0.002 0.000 0.258 48 E C -0.839 175.761 176.600 -0.001 0.000 0.984 48 E CA 0.333 56.733 56.400 -0.001 0.000 0.930 48 E CB 0.263 29.963 29.700 -0.000 0.000 0.936 48 E HN 0.751 nan 8.360 nan 0.000 0.466 49 N N 1.717 120.413 118.700 -0.006 0.000 2.853 49 N HA 0.285 5.024 4.740 -0.002 0.000 0.258 49 N C -1.232 174.271 175.510 -0.011 0.000 1.444 49 N CA -0.900 52.146 53.050 -0.006 0.000 0.837 49 N CB 0.690 39.176 38.487 -0.002 0.000 1.489 49 N HN 0.328 nan 8.380 nan 0.000 0.529 50 N N -0.564 118.129 118.700 -0.011 0.000 2.433 50 N HA 0.307 5.045 4.740 -0.002 0.000 0.270 50 N C -1.220 174.284 175.510 -0.009 0.000 1.354 50 N CA -0.329 52.712 53.050 -0.015 0.000 0.889 50 N CB 0.070 38.544 38.487 -0.021 0.000 1.285 50 N HN 0.572 nan 8.380 nan 0.000 0.503 51 I N 0.288 120.853 120.570 -0.008 0.000 2.566 51 I HA 0.227 4.395 4.170 -0.002 0.000 0.303 51 I C 1.431 177.540 176.117 -0.012 0.000 0.983 51 I CA -0.599 60.695 61.300 -0.010 0.000 1.235 51 I CB 1.874 39.869 38.000 -0.009 0.000 1.386 51 I HN 0.184 nan 8.210 nan 0.000 0.494 52 T N 2.178 116.718 114.554 -0.023 0.000 3.051 52 T HA 0.213 4.561 4.350 -0.002 0.000 0.255 52 T C 0.503 175.165 174.700 -0.063 0.000 1.085 52 T CA -0.035 62.039 62.100 -0.043 0.000 1.109 52 T CB -0.049 68.781 68.868 -0.063 0.000 0.921 52 T HN 0.181 nan 8.240 nan 0.000 0.488 53 L N 2.267 123.461 121.223 -0.049 0.000 2.453 53 L HA 0.589 4.928 4.340 -0.002 0.000 0.261 53 L C 1.340 178.186 176.870 -0.040 0.000 1.179 53 L CA -0.402 54.408 54.840 -0.051 0.000 0.813 53 L CB -0.327 41.708 42.059 -0.040 0.000 1.110 53 L HN 0.268 nan 8.230 nan 0.000 0.466 54 G N 0.222 108.996 108.800 -0.042 0.000 2.353 54 G HA2 0.119 4.077 3.960 -0.002 0.000 0.239 54 G HA3 0.119 4.077 3.960 -0.002 0.000 0.239 54 G C 0.541 175.422 174.900 -0.032 0.000 1.295 54 G CA -0.088 44.990 45.100 -0.036 0.000 0.884 54 G HN 0.895 nan 8.290 nan 0.000 0.537 55 D N 1.102 121.470 120.400 -0.053 0.000 2.347 55 D HA -0.104 4.535 4.640 -0.002 0.000 0.215 55 D C 1.629 177.900 176.300 -0.050 0.000 0.976 55 D CA 0.515 54.482 54.000 -0.055 0.000 0.884 55 D CB 0.001 40.748 40.800 -0.088 0.000 0.915 55 D HN 0.391 nan 8.370 nan 0.000 0.526 56 L N -0.787 120.399 121.223 -0.061 0.000 2.818 56 L HA 0.430 4.768 4.340 -0.002 0.000 0.243 56 L C 1.721 178.704 176.870 0.189 0.000 1.185 56 L CA 0.068 54.921 54.840 0.021 0.000 0.988 56 L CB 0.222 42.184 42.059 -0.162 0.000 1.292 56 L HN 0.250 nan 8.230 nan 0.000 0.519 57 G N 0.891 109.738 108.800 0.079 0.000 4.754 57 G HA2 -0.419 3.539 3.960 -0.002 0.000 0.222 57 G HA3 -0.419 3.539 3.960 -0.002 0.000 0.222 57 G C 0.991 175.844 174.900 -0.079 0.000 1.377 57 G CA 0.771 45.890 45.100 0.031 0.000 0.942 57 G HN 0.402 nan 8.290 nan 0.000 0.671 58 E N -0.233 119.857 120.200 -0.184 0.000 2.250 58 E HA 0.325 4.674 4.350 -0.002 0.000 0.192 58 E C 0.095 176.255 176.600 -0.732 0.000 0.986 58 E CA 0.114 56.187 56.400 -0.545 0.000 0.849 58 E CB 0.132 29.302 29.700 -0.882 0.000 0.797 58 E HN 0.446 nan 8.360 nan 0.000 0.482 59 F N 0.071 120.010 119.950 -0.019 0.000 2.593 59 F HA 0.376 4.902 4.527 -0.003 0.000 0.320 59 F C -0.235 175.492 175.800 -0.122 0.000 1.060 59 F CA -1.237 56.717 58.000 -0.076 0.000 0.940 59 F CB 1.447 40.380 39.000 -0.112 0.000 1.268 59 F HN -0.289 nan 8.300 nan 0.000 0.475 60 E N 1.521 121.759 120.200 0.063 0.000 2.145 60 E HA 0.447 4.796 4.350 -0.002 0.000 0.270 60 E C -1.597 174.923 176.600 -0.135 0.000 0.906 60 E CA -0.663 55.710 56.400 -0.044 0.000 0.761 60 E CB 1.113 30.807 29.700 -0.010 0.000 1.116 60 E HN 0.492 nan 8.360 nan 0.000 0.408 61 L N 4.785 125.857 121.223 -0.250 0.000 2.410 61 L HA 0.336 4.675 4.340 -0.002 0.000 0.273 61 L C -0.634 176.088 176.870 -0.247 0.000 1.144 61 L CA 0.399 55.018 54.840 -0.369 0.000 0.863 61 L CB 0.280 42.010 42.059 -0.549 0.000 1.140 61 L HN 0.448 nan 8.230 nan 0.000 0.463 62 K N 3.533 123.790 120.400 -0.238 0.000 2.443 62 K HA 0.699 5.018 4.320 -0.002 0.000 0.252 62 K C -0.331 176.143 176.600 -0.211 0.000 0.933 62 K CA -0.541 55.638 56.287 -0.181 0.000 0.792 62 K CB 2.031 34.447 32.500 -0.140 0.000 1.185 62 K HN 0.706 nan 8.250 nan 0.000 0.425 63 G N 1.471 110.187 108.800 -0.141 0.000 2.448 63 G HA2 0.770 4.728 3.960 -0.002 0.000 0.324 63 G HA3 0.770 4.728 3.960 -0.002 0.000 0.324 63 G C -1.026 173.864 174.900 -0.017 0.000 1.203 63 G CA -0.571 44.493 45.100 -0.060 0.000 0.954 63 G HN 0.498 nan 8.290 nan 0.000 0.480 64 M N 1.632 121.244 119.600 0.020 0.000 2.365 64 M HA 0.490 4.969 4.480 -0.002 0.000 0.287 64 M C -0.817 175.635 176.300 0.254 0.000 1.154 64 M CA -0.759 54.609 55.300 0.113 0.000 0.941 64 M CB 2.173 34.825 32.600 0.086 0.000 1.704 64 M HN 0.499 nan 8.290 nan 0.000 0.479 65 R N 2.408 123.056 120.500 0.247 0.000 2.537 65 R HA 0.084 4.423 4.340 -0.002 0.000 0.280 65 R C -0.078 176.366 176.300 0.240 0.000 1.058 65 R CA -0.104 56.142 56.100 0.242 0.000 1.057 65 R CB 0.120 30.548 30.300 0.213 0.000 0.973 65 R HN 0.530 nan 8.270 nan 0.000 0.438 66 N N 3.055 121.869 118.700 0.189 0.000 3.103 66 N HA -0.043 4.695 4.740 -0.002 0.000 0.305 66 N C -0.677 174.856 175.510 0.038 0.000 1.232 66 N CA 0.087 53.200 53.050 0.105 0.000 1.190 66 N CB 0.147 38.653 38.487 0.032 0.000 1.461 66 N HN 0.234 nan 8.380 nan 0.000 0.538 67 R N 1.002 121.537 120.500 0.057 0.000 2.582 67 R HA 0.051 4.389 4.340 -0.002 0.000 0.271 67 R C 1.208 177.505 176.300 -0.004 0.000 1.078 67 R CA -0.326 55.791 56.100 0.029 0.000 1.127 67 R CB 0.710 31.037 30.300 0.044 0.000 1.038 67 R HN 0.278 nan 8.270 nan 0.000 0.500 68 K N 1.463 121.858 120.400 -0.009 0.000 2.057 68 K HA 0.008 4.327 4.320 -0.002 0.000 0.206 68 K C 0.130 176.719 176.600 -0.019 0.000 1.050 68 K CA 1.438 57.712 56.287 -0.021 0.000 0.935 68 K CB 0.137 32.627 32.500 -0.017 0.000 0.715 68 K HN 0.623 nan 8.250 nan 0.000 0.439 69 A N 1.415 124.231 122.820 -0.007 0.000 2.322 69 A HA 0.338 4.657 4.320 -0.002 0.000 0.327 69 A C -0.940 176.650 177.584 0.009 0.000 1.394 69 A CA -0.568 51.467 52.037 -0.003 0.000 0.921 69 A CB 0.150 19.148 19.000 -0.003 0.000 1.153 69 A HN 0.171 nan 8.150 nan 0.000 0.523 70 K N 1.609 122.017 120.400 0.013 0.000 2.249 70 K HA 0.382 4.701 4.320 -0.002 0.000 0.280 70 K C 0.295 176.917 176.600 0.036 0.000 1.033 70 K CA -0.136 56.174 56.287 0.039 0.000 0.946 70 K CB 0.895 33.428 32.500 0.056 0.000 1.005 70 K HN 0.673 nan 8.250 nan 0.000 0.469 71 S N 2.219 117.947 115.700 0.047 0.000 2.576 71 S HA 0.034 4.503 4.470 -0.002 0.000 0.272 71 S C 0.258 174.884 174.600 0.043 0.000 1.352 71 S CA -0.614 57.608 58.200 0.038 0.000 1.021 71 S CB 0.277 63.503 63.200 0.044 0.000 0.887 71 S HN 0.507 nan 8.310 nan 0.000 0.542 72 N N 0.944 119.659 118.700 0.024 0.000 2.416 72 N HA 0.092 4.830 4.740 -0.002 0.000 0.246 72 N C -0.407 175.123 175.510 0.033 0.000 1.260 72 N CA -0.345 52.717 53.050 0.020 0.000 0.897 72 N CB -0.029 38.454 38.487 -0.007 0.000 1.110 72 N HN 0.453 nan 8.380 nan 0.000 0.439 73 L N 1.349 122.590 121.223 0.030 0.000 2.313 73 L HA 0.206 4.544 4.340 -0.002 0.000 0.282 73 L C -0.107 176.758 176.870 -0.008 0.000 1.092 73 L CA 0.064 54.917 54.840 0.023 0.000 0.831 73 L CB 0.152 42.228 42.059 0.028 0.000 1.159 73 L HN 0.399 nan 8.230 nan 0.000 0.442 74 T N 7.112 121.661 114.554 -0.008 0.000 2.738 74 T HA 0.211 4.559 4.350 -0.002 0.000 0.293 74 T C 1.519 176.162 174.700 -0.095 0.000 0.913 74 T CA -0.050 62.010 62.100 -0.067 0.000 1.103 74 T CB 0.296 69.139 68.868 -0.042 0.000 0.880 74 T HN 0.589 nan 8.240 nan 0.000 0.526 75 L N 3.251 124.383 121.223 -0.152 0.000 2.102 75 L HA 0.262 4.601 4.340 -0.002 0.000 0.202 75 L C 0.426 177.339 176.870 0.072 0.000 1.076 75 L CA 0.894 55.703 54.840 -0.051 0.000 0.761 75 L CB -0.010 41.983 42.059 -0.110 0.000 0.921 75 L HN 0.727 nan 8.230 nan 0.000 0.444 76 F N -4.365 115.504 119.950 -0.134 0.000 2.978 76 F HA 0.463 4.989 4.527 -0.002 0.000 0.324 76 F C -0.883 174.765 175.800 -0.253 0.000 1.157 76 F CA -1.419 56.512 58.000 -0.115 0.000 0.879 76 F CB 0.827 39.822 39.000 -0.007 0.000 1.364 76 F HN -0.248 nan 8.300 nan 0.000 0.465 77 H N 0.605 119.812 119.070 0.228 0.000 2.569 77 H HA 0.724 5.279 4.556 -0.002 0.000 0.357 77 H C -1.347 174.164 175.328 0.305 0.000 1.153 77 H CA -1.004 55.107 56.048 0.104 0.000 1.193 77 H CB 2.316 32.071 29.762 -0.011 0.000 1.602 77 H HN 0.611 nan 8.280 nan 0.000 0.523 78 K N 1.904 122.541 120.400 0.396 0.000 2.570 78 K HA 0.168 4.487 4.320 -0.002 0.000 0.256 78 K C -1.320 175.574 176.600 0.491 0.000 0.939 78 K CA -0.813 55.727 56.287 0.422 0.000 0.833 78 K CB 1.533 34.345 32.500 0.520 0.000 1.318 78 K HN 0.668 nan 8.250 nan 0.000 0.433 79 K N 3.908 124.477 120.400 0.281 0.000 2.202 79 K HA 0.466 4.784 4.320 -0.002 0.000 0.264 79 K C -2.158 174.294 176.600 -0.247 0.000 1.010 79 K CA -1.474 54.889 56.287 0.126 0.000 0.940 79 K CB 0.386 32.896 32.500 0.016 0.000 0.983 79 K HN 0.291 nan 8.250 nan 0.000 0.475 80 P HA -0.107 nan 4.420 nan 0.000 0.269 80 P C 0.364 177.339 177.300 -0.543 0.000 1.215 80 P CA -0.414 61.860 63.100 -1.377 0.000 0.780 80 P CB 1.190 31.874 31.700 -1.692 0.000 0.898 81 V N 0.918 120.605 119.914 -0.377 0.000 2.992 81 V HA 0.264 4.383 4.120 -0.002 0.000 0.250 81 V C 0.583 176.600 176.094 -0.128 0.000 1.090 81 V CA 1.590 63.791 62.300 -0.165 0.000 1.101 81 V CB -0.374 31.407 31.823 -0.070 0.000 0.743 81 V HN 0.794 nan 8.190 nan 0.000 0.468 82 A N -1.935 120.799 122.820 -0.144 0.000 2.556 82 A HA 0.809 5.128 4.320 -0.002 0.000 0.294 82 A C 0.296 177.841 177.584 -0.064 0.000 1.091 82 A CA 0.199 52.200 52.037 -0.060 0.000 0.704 82 A CB 1.173 20.181 19.000 0.014 0.000 1.300 82 A HN 1.623 nan 8.150 nan 0.000 0.406 83 G N 0.157 108.954 108.800 -0.005 0.000 2.484 83 G HA2 -0.018 3.940 3.960 -0.002 0.000 0.225 83 G HA3 -0.018 3.940 3.960 -0.002 0.000 0.225 83 G C -0.564 174.280 174.900 -0.094 0.000 1.250 83 G CA -0.219 44.876 45.100 -0.008 0.000 0.926 83 G HN 1.043 nan 8.290 nan 0.000 0.581 84 Q N 1.723 121.436 119.800 -0.145 0.000 2.337 84 Q HA 0.388 4.727 4.340 -0.002 0.000 0.270 84 Q C 1.251 177.181 176.000 -0.117 0.000 1.002 84 Q CA 0.784 56.529 55.803 -0.097 0.000 0.888 84 Q CB 0.639 29.338 28.738 -0.064 0.000 1.222 84 Q HN 1.066 nan 8.270 nan 0.000 0.400 85 T N -2.123 112.389 114.554 -0.069 0.000 2.802 85 T HA 0.139 4.487 4.350 -0.002 0.000 0.305 85 T C 1.509 176.203 174.700 -0.010 0.000 1.053 85 T CA -0.674 61.389 62.100 -0.062 0.000 1.058 85 T CB 0.549 69.398 68.868 -0.031 0.000 0.988 85 T HN 0.289 nan 8.240 nan 0.000 0.539 86 V N 1.840 121.760 119.914 0.011 0.000 2.343 86 V HA -0.140 3.979 4.120 -0.002 0.000 0.247 86 V C 2.614 178.771 176.094 0.105 0.000 1.051 86 V CA 1.354 63.705 62.300 0.085 0.000 1.036 86 V CB -0.914 30.968 31.823 0.099 0.000 0.654 86 V HN 0.787 nan 8.190 nan 0.000 0.451 87 I N -0.079 120.533 120.570 0.070 0.000 2.226 87 I HA -0.247 3.922 4.170 -0.002 0.000 0.245 87 I C 2.617 178.834 176.117 0.166 0.000 1.100 87 I CA 1.550 62.919 61.300 0.115 0.000 1.374 87 I CB -1.362 36.668 38.000 0.050 0.000 1.057 87 I HN 0.431 nan 8.210 nan 0.000 0.413 88 Q N 0.446 120.300 119.800 0.090 0.000 2.112 88 Q HA -0.212 4.127 4.340 -0.002 0.000 0.206 88 Q C 2.370 178.428 176.000 0.096 0.000 0.987 88 Q CA 1.656 57.498 55.803 0.066 0.000 0.858 88 Q CB -0.157 28.598 28.738 0.027 0.000 0.905 88 Q HN 0.499 nan 8.270 nan 0.000 0.420 89 I N -0.338 120.323 120.570 0.151 0.000 2.315 89 I HA -0.232 3.937 4.170 -0.002 0.000 0.248 89 I C 2.097 178.387 176.117 0.289 0.000 1.117 89 I CA 0.761 62.216 61.300 0.260 0.000 1.404 89 I CB -0.221 37.911 38.000 0.220 0.000 1.071 89 I HN 0.169 nan 8.210 nan 0.000 0.419 90 F N 2.353 122.343 119.950 0.067 0.000 2.102 90 F HA -0.246 4.279 4.527 -0.003 0.000 0.298 90 F C 2.287 178.077 175.800 -0.017 0.000 1.105 90 F CA 1.708 59.711 58.000 0.004 0.000 1.239 90 F CB -0.456 38.513 39.000 -0.052 0.000 0.991 90 F HN 0.056 nan 8.300 nan 0.000 0.474 91 N N 0.620 119.280 118.700 -0.066 0.000 2.149 91 N HA -0.218 4.521 4.740 -0.002 0.000 0.188 91 N C 2.047 177.392 175.510 -0.275 0.000 1.019 91 N CA 1.616 54.539 53.050 -0.210 0.000 0.857 91 N CB -0.542 37.914 38.487 -0.051 0.000 0.997 91 N HN 0.430 nan 8.380 nan 0.000 0.426 92 R N -0.732 119.621 120.500 -0.245 0.000 2.080 92 R HA 0.086 4.425 4.340 -0.002 0.000 0.222 92 R C 1.104 177.064 176.300 -0.568 0.000 1.107 92 R CA 0.838 56.667 56.100 -0.451 0.000 0.980 92 R CB -0.026 29.898 30.300 -0.627 0.000 0.879 92 R HN 0.095 nan 8.270 nan 0.000 0.439 93 F N 0.186 120.044 119.950 -0.154 0.000 2.731 93 F HA 0.354 4.880 4.527 -0.002 0.000 0.298 93 F C 1.290 177.041 175.800 -0.081 0.000 1.106 93 F CA 0.042 57.986 58.000 -0.093 0.000 1.329 93 F CB 0.170 39.148 39.000 -0.036 0.000 1.100 93 F HN 0.036 nan 8.300 nan 0.000 0.592 94 G N -0.064 108.633 108.800 -0.172 0.000 2.594 94 G HA2 0.298 4.256 3.960 -0.002 0.000 0.243 94 G HA3 0.298 4.256 3.960 -0.002 0.000 0.243 94 G C -1.259 173.475 174.900 -0.277 0.000 1.229 94 G CA -0.056 44.774 45.100 -0.451 0.000 0.843 94 G HN 0.281 nan 8.290 nan 0.000 0.578 95 Y N -1.854 118.376 120.300 -0.116 0.000 2.553 95 Y HA 0.607 5.156 4.550 -0.002 0.000 0.347 95 Y C -0.583 175.305 175.900 -0.019 0.000 1.019 95 Y CA -1.758 56.309 58.100 -0.056 0.000 1.032 95 Y CB 1.179 39.639 38.460 -0.001 0.000 1.284 95 Y HN 0.352 nan 8.280 nan 0.000 0.466 96 V N 3.130 123.134 119.914 0.150 0.000 2.406 96 V HA 0.480 4.598 4.120 -0.002 0.000 0.272 96 V C -0.197 175.997 176.094 0.167 0.000 1.043 96 V CA -0.379 61.983 62.300 0.103 0.000 0.915 96 V CB 0.693 32.547 31.823 0.052 0.000 0.988 96 V HN 0.809 nan 8.190 nan 0.000 0.466 97 K N 6.017 126.517 120.400 0.166 0.000 2.562 97 K HA 0.514 4.833 4.320 -0.002 0.000 0.267 97 K C -3.087 173.593 176.600 0.134 0.000 0.938 97 K CA -1.725 54.666 56.287 0.173 0.000 0.840 97 K CB 2.900 35.567 32.500 0.278 0.000 1.390 97 K HN 0.287 nan 8.250 nan 0.000 0.428 98 P HA -0.026 nan 4.420 nan 0.000 0.269 98 P C -0.838 176.518 177.300 0.094 0.000 1.209 98 P CA -0.246 62.904 63.100 0.084 0.000 0.776 98 P CB 1.009 32.746 31.700 0.063 0.000 0.876 99 S N 1.751 117.502 115.700 0.085 0.000 2.558 99 S HA -0.036 4.433 4.470 -0.002 0.000 0.293 99 S C 1.169 175.801 174.600 0.053 0.000 1.292 99 S CA 0.177 58.424 58.200 0.078 0.000 1.063 99 S CB -0.339 62.901 63.200 0.067 0.000 0.831 99 S HN 0.349 nan 8.310 nan 0.000 0.499 100 S N 4.402 120.122 115.700 0.034 0.000 2.489 100 S HA 0.052 4.521 4.470 -0.002 0.000 0.228 100 S C 1.779 176.385 174.600 0.010 0.000 0.995 100 S CA 0.482 58.689 58.200 0.012 0.000 0.934 100 S CB -0.082 63.103 63.200 -0.024 0.000 0.771 100 S HN 0.741 nan 8.310 nan 0.000 0.522 101 R N 0.821 121.330 120.500 0.015 0.000 2.146 101 R HA 0.223 4.562 4.340 -0.002 0.000 0.206 101 R C 0.239 176.556 176.300 0.028 0.000 1.049 101 R CA 0.336 56.447 56.100 0.020 0.000 1.029 101 R CB 0.118 30.430 30.300 0.020 0.000 0.949 101 R HN 0.090 nan 8.270 nan 0.000 0.471 102 N N 0.669 119.389 118.700 0.033 0.000 2.573 102 N HA 0.181 4.920 4.740 -0.002 0.000 0.262 102 N C -2.352 173.180 175.510 0.036 0.000 1.029 102 N CA -2.269 50.801 53.050 0.034 0.000 0.882 102 N CB 1.781 40.290 38.487 0.036 0.000 1.204 102 N HN -0.233 nan 8.380 nan 0.000 0.519 103 P HA -0.092 nan 4.420 nan 0.000 0.220 103 P C 0.507 177.828 177.300 0.034 0.000 1.144 103 P CA 1.110 64.230 63.100 0.033 0.000 0.800 103 P CB 0.493 32.210 31.700 0.027 0.000 0.772 104 E N -0.962 119.257 120.200 0.032 0.000 2.481 104 E HA 0.034 4.383 4.350 -0.002 0.000 0.195 104 E C 0.327 176.947 176.600 0.034 0.000 1.047 104 E CA 0.333 56.751 56.400 0.030 0.000 0.867 104 E CB -0.053 29.663 29.700 0.027 0.000 0.858 104 E HN 0.156 nan 8.360 nan 0.000 0.513 105 V N 2.385 122.323 119.914 0.040 0.000 2.370 105 V HA 0.251 4.370 4.120 -0.002 0.000 0.283 105 V C -0.015 176.112 176.094 0.054 0.000 1.023 105 V CA -0.753 61.574 62.300 0.045 0.000 0.857 105 V CB 1.294 33.146 31.823 0.048 0.000 0.985 105 V HN 0.046 nan 8.190 nan 0.000 0.443 106 M N 6.325 125.956 119.600 0.053 0.000 2.180 106 M HA 0.461 4.940 4.480 -0.002 0.000 0.358 106 M C -0.374 175.968 176.300 0.071 0.000 1.233 106 M CA 0.195 55.531 55.300 0.061 0.000 1.114 106 M CB 0.418 33.049 32.600 0.051 0.000 1.594 106 M HN 0.448 nan 8.290 nan 0.000 0.467 107 K N 3.559 124.012 120.400 0.089 0.000 2.328 107 K HA 0.451 4.769 4.320 -0.002 0.000 0.246 107 K C -1.196 175.462 176.600 0.096 0.000 0.955 107 K CA -0.767 55.583 56.287 0.105 0.000 0.817 107 K CB 1.996 34.578 32.500 0.136 0.000 1.208 107 K HN 0.644 nan 8.250 nan 0.000 0.432 108 K N 2.067 122.533 120.400 0.110 0.000 2.185 108 K HA 0.285 4.603 4.320 -0.002 0.000 0.269 108 K C -0.838 175.842 176.600 0.133 0.000 0.987 108 K CA -0.323 56.004 56.287 0.067 0.000 0.865 108 K CB 0.793 33.322 32.500 0.048 0.000 1.090 108 K HN 0.387 nan 8.250 nan 0.000 0.450 109 K N 3.167 123.495 120.400 -0.120 0.000 2.435 109 K HA 0.473 4.792 4.320 -0.002 0.000 0.251 109 K C -1.559 174.677 176.600 -0.607 0.000 0.954 109 K CA -1.114 55.041 56.287 -0.221 0.000 0.820 109 K CB 1.797 34.246 32.500 -0.084 0.000 1.292 109 K HN 0.255 nan 8.250 nan 0.000 0.436 110 L N 2.654 123.613 121.223 -0.440 0.000 2.529 110 L HA 0.441 4.780 4.340 -0.002 0.000 0.258 110 L C -2.021 174.609 176.870 -0.400 0.000 1.032 110 L CA -0.187 54.450 54.840 -0.337 0.000 0.899 110 L CB 0.498 42.553 42.059 -0.006 0.000 1.174 110 L HN 0.502 nan 8.230 nan 0.000 0.458 111 F N 2.868 122.881 119.950 0.104 0.000 2.366 111 F HA 0.693 5.218 4.527 -0.003 0.000 0.366 111 F C 0.509 176.378 175.800 0.115 0.000 1.096 111 F CA -0.409 57.642 58.000 0.085 0.000 1.060 111 F CB 1.921 40.968 39.000 0.078 0.000 1.282 111 F HN 0.357 nan 8.300 nan 0.000 0.450 112 T N 1.697 116.356 114.554 0.175 0.000 2.933 112 T HA 0.496 4.845 4.350 -0.002 0.000 0.305 112 T C -0.771 173.940 174.700 0.018 0.000 1.092 112 T CA -0.409 61.753 62.100 0.103 0.000 1.008 112 T CB 1.252 70.173 68.868 0.088 0.000 1.102 112 T HN 0.362 nan 8.240 nan 0.000 0.469 113 T N 5.061 119.614 114.554 -0.002 0.000 2.749 113 T HA 0.591 4.939 4.350 -0.002 0.000 0.287 113 T C -0.206 174.459 174.700 -0.057 0.000 0.970 113 T CA -0.358 61.715 62.100 -0.045 0.000 0.980 113 T CB 0.025 68.869 68.868 -0.040 0.000 0.924 113 T HN 0.469 nan 8.240 nan 0.000 0.456 114 I N 4.304 124.819 120.570 -0.091 0.000 2.404 114 I HA 0.558 4.726 4.170 -0.002 0.000 0.293 114 I C 0.036 176.090 176.117 -0.105 0.000 0.992 114 I CA -0.938 60.304 61.300 -0.097 0.000 1.149 114 I CB 1.496 39.419 38.000 -0.129 0.000 1.315 114 I HN 0.558 nan 8.210 nan 0.000 0.446 115 K N 3.494 123.848 120.400 -0.076 0.000 2.533 115 K HA 0.751 5.069 4.320 -0.002 0.000 0.272 115 K C -0.420 176.151 176.600 -0.049 0.000 0.985 115 K CA -1.030 55.215 56.287 -0.071 0.000 0.876 115 K CB 1.589 34.051 32.500 -0.063 0.000 1.452 115 K HN 0.557 nan 8.250 nan 0.000 0.439 116 G N -0.791 107.983 108.800 -0.044 0.000 2.527 116 G HA2 0.405 4.363 3.960 -0.002 0.000 0.248 116 G HA3 0.405 4.363 3.960 -0.002 0.000 0.248 116 G C 0.834 175.714 174.900 -0.034 0.000 1.231 116 G CA -0.044 45.038 45.100 -0.030 0.000 0.838 116 G HN 1.262 nan 8.290 nan 0.000 0.570 117 G N -0.347 108.432 108.800 -0.035 0.000 2.195 117 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.246 117 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.246 117 G C 0.405 175.282 174.900 -0.037 0.000 0.984 117 G CA 0.632 45.710 45.100 -0.037 0.000 0.633 117 G HN 0.977 nan 8.290 nan 0.000 0.525 118 R N -0.625 119.853 120.500 -0.037 0.000 2.604 118 R HA 0.554 4.893 4.340 -0.002 0.000 0.261 118 R C -1.055 175.224 176.300 -0.036 0.000 1.080 118 R CA -0.908 55.170 56.100 -0.036 0.000 0.917 118 R CB 0.720 31.001 30.300 -0.032 0.000 1.252 118 R HN 0.136 nan 8.270 nan 0.000 0.456 119 L N 4.292 125.492 121.223 -0.038 0.000 2.305 119 L HA 0.323 4.661 4.340 -0.002 0.000 0.281 119 L C 0.493 177.348 176.870 -0.024 0.000 1.085 119 L CA -0.794 54.024 54.840 -0.036 0.000 0.813 119 L CB 0.966 42.994 42.059 -0.052 0.000 1.157 119 L HN 0.728 nan 8.230 nan 0.000 0.436 120 N N 2.544 121.234 118.700 -0.017 0.000 2.366 120 N HA -0.015 4.723 4.740 -0.002 0.000 0.277 120 N C 0.700 176.216 175.510 0.010 0.000 1.275 120 N CA -0.468 52.577 53.050 -0.008 0.000 0.964 120 N CB 0.061 38.541 38.487 -0.011 0.000 1.167 120 N HN 0.593 nan 8.380 nan 0.000 0.568 121 N N -0.349 118.360 118.700 0.015 0.000 2.453 121 N HA -0.121 4.617 4.740 -0.002 0.000 0.183 121 N C 0.910 176.460 175.510 0.067 0.000 1.041 121 N CA 0.888 53.954 53.050 0.027 0.000 0.900 121 N CB -0.367 38.124 38.487 0.007 0.000 0.961 121 N HN 0.629 nan 8.380 nan 0.000 0.443 122 L N -0.911 120.363 121.223 0.086 0.000 2.592 122 L HA 0.310 4.649 4.340 -0.002 0.000 0.227 122 L C 1.259 178.289 176.870 0.267 0.000 1.127 122 L CA 0.344 55.285 54.840 0.169 0.000 0.884 122 L CB -0.258 41.882 42.059 0.135 0.000 1.065 122 L HN 0.322 nan 8.230 nan 0.000 0.457 123 G N 0.669 109.562 108.800 0.154 0.000 2.141 123 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.242 123 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.242 123 G C 0.109 175.030 174.900 0.034 0.000 0.982 123 G CA -0.226 44.922 45.100 0.080 0.000 0.662 123 G HN 0.219 nan 8.290 nan 0.000 0.527 124 L N 0.232 121.465 121.223 0.016 0.000 2.357 124 L HA 0.820 5.158 4.340 -0.002 0.000 0.273 124 L C 0.650 177.509 176.870 -0.018 0.000 1.080 124 L CA -0.186 54.633 54.840 -0.035 0.000 0.803 124 L CB 1.898 43.872 42.059 -0.142 0.000 1.174 124 L HN 0.206 nan 8.230 nan 0.000 0.443 125 T N 2.344 116.909 114.554 0.019 0.000 2.821 125 T HA 0.612 4.960 4.350 -0.002 0.000 0.306 125 T C -1.343 173.409 174.700 0.087 0.000 1.313 125 T CA -0.516 61.601 62.100 0.028 0.000 1.012 125 T CB 1.185 70.061 68.868 0.014 0.000 1.298 125 T HN 0.347 nan 8.240 nan 0.000 0.502 126 L N 2.972 124.229 121.223 0.057 0.000 2.342 126 L HA 0.664 5.003 4.340 -0.002 0.000 0.271 126 L C -0.105 176.834 176.870 0.115 0.000 1.008 126 L CA -1.039 53.855 54.840 0.090 0.000 0.818 126 L CB 1.895 43.947 42.059 -0.012 0.000 1.296 126 L HN 0.557 nan 8.230 nan 0.000 0.427 127 N N 1.608 120.429 118.700 0.201 0.000 2.430 127 N HA 0.528 5.267 4.740 -0.002 0.000 0.290 127 N C -1.500 174.088 175.510 0.132 0.000 1.063 127 N CA -0.271 52.861 53.050 0.136 0.000 0.883 127 N CB 2.473 41.033 38.487 0.121 0.000 1.465 127 N HN 0.727 nan 8.380 nan 0.000 0.493 128 A N 3.692 126.543 122.820 0.051 0.000 2.249 128 A HA 0.359 4.678 4.320 -0.002 0.000 0.314 128 A C 0.899 178.450 177.584 -0.056 0.000 1.290 128 A CA -0.474 51.577 52.037 0.025 0.000 0.893 128 A CB 0.674 19.684 19.000 0.017 0.000 1.165 128 A HN 0.645 nan 8.150 nan 0.000 0.530 129 K N 1.348 121.664 120.400 -0.140 0.000 2.098 129 K HA 0.082 4.400 4.320 -0.002 0.000 0.203 129 K C 0.255 176.413 176.600 -0.736 0.000 1.051 129 K CA 1.282 57.308 56.287 -0.435 0.000 0.957 129 K CB -0.013 32.175 32.500 -0.520 0.000 0.738 129 K HN 0.909 nan 8.250 nan 0.000 0.447 130 H N -2.895 116.209 119.070 0.057 0.000 2.960 130 H HA 0.332 4.886 4.556 -0.002 0.000 0.323 130 H C 0.575 175.939 175.328 0.061 0.000 1.326 130 H CA -0.208 55.870 56.048 0.049 0.000 1.124 130 H CB 1.219 31.006 29.762 0.042 0.000 1.853 130 H HN -0.091 nan 8.280 nan 0.000 0.536 131 A N 0.681 123.615 122.820 0.191 0.000 1.978 131 A HA -0.200 4.119 4.320 -0.002 0.000 0.220 131 A C 2.034 179.716 177.584 0.163 0.000 1.170 131 A CA 2.334 54.455 52.037 0.140 0.000 0.636 131 A CB -0.845 18.218 19.000 0.105 0.000 0.810 131 A HN 0.655 nan 8.150 nan 0.000 0.448 132 S N -1.383 114.421 115.700 0.174 0.000 2.562 132 S HA 0.085 4.553 4.470 -0.002 0.000 0.221 132 S C 0.544 175.260 174.600 0.193 0.000 0.975 132 S CA 0.592 58.883 58.200 0.152 0.000 0.918 132 S CB 0.015 63.265 63.200 0.084 0.000 0.772 132 S HN 0.616 nan 8.310 nan 0.000 0.531 133 E N 0.730 121.076 120.200 0.244 0.000 2.914 133 E HA 0.415 4.764 4.350 -0.002 0.000 0.246 133 E C -1.502 175.210 176.600 0.186 0.000 1.146 133 E CA -0.354 56.181 56.400 0.225 0.000 0.803 133 E CB 0.584 30.444 29.700 0.267 0.000 1.409 133 E HN 0.427 nan 8.360 nan 0.000 0.392 134 I N 3.285 123.992 120.570 0.228 0.000 2.330 134 I HA 0.302 4.470 4.170 -0.002 0.000 0.289 134 I C -0.202 176.097 176.117 0.303 0.000 1.001 134 I CA -0.790 60.639 61.300 0.216 0.000 1.193 134 I CB 1.058 39.162 38.000 0.173 0.000 1.345 134 I HN 0.274 nan 8.210 nan 0.000 0.461 135 N N 6.354 125.221 118.700 0.278 0.000 2.430 135 N HA 0.412 5.150 4.740 -0.002 0.000 0.292 135 N C -0.928 174.705 175.510 0.205 0.000 1.051 135 N CA -0.624 52.595 53.050 0.282 0.000 0.917 135 N CB 2.617 41.301 38.487 0.329 0.000 1.164 135 N HN 0.343 nan 8.380 nan 0.000 0.484 136 L N 2.936 124.210 121.223 0.086 0.000 2.289 136 L HA 0.457 4.796 4.340 -0.002 0.000 0.285 136 L C -1.455 175.272 176.870 -0.239 0.000 1.049 136 L CA -0.284 54.576 54.840 0.032 0.000 0.804 136 L CB 0.163 42.333 42.059 0.184 0.000 1.195 136 L HN 0.395 nan 8.230 nan 0.000 0.428 137 Y N 4.059 124.379 120.300 0.034 0.000 2.462 137 Y HA 0.354 4.903 4.550 -0.002 0.000 0.346 137 Y C -1.181 174.746 175.900 0.044 0.000 0.976 137 Y CA -0.467 57.662 58.100 0.049 0.000 1.044 137 Y CB 1.697 40.191 38.460 0.057 0.000 1.230 137 Y HN 0.548 nan 8.280 nan 0.000 0.455 138 Y N 4.508 124.887 120.300 0.131 0.000 2.404 138 Y HA 0.320 4.869 4.550 -0.002 0.000 0.344 138 Y C 0.582 176.576 175.900 0.156 0.000 0.970 138 Y CA -0.655 57.508 58.100 0.105 0.000 1.180 138 Y CB -0.081 38.512 38.460 0.223 0.000 1.138 138 Y HN 0.934 nan 8.280 nan 0.000 0.510 139 Q N 2.024 121.547 119.800 -0.462 0.000 2.095 139 Q HA -0.377 3.962 4.340 -0.002 0.000 0.396 139 Q C 0.150 176.085 176.000 -0.109 0.000 0.650 139 Q CA 2.167 57.749 55.803 -0.368 0.000 0.949 139 Q CB -0.933 27.457 28.738 -0.580 0.000 2.635 139 Q HN 0.771 nan 8.270 nan 0.000 0.845 140 D N 0.748 121.118 120.400 -0.050 0.000 2.369 140 D HA 0.067 4.706 4.640 -0.002 0.000 0.211 140 D C -0.117 176.325 176.300 0.237 0.000 1.077 140 D CA 0.248 54.274 54.000 0.044 0.000 0.842 140 D CB 0.133 40.938 40.800 0.009 0.000 0.947 140 D HN 0.251 nan 8.370 nan 0.000 0.509 141 E N 1.065 121.436 120.200 0.284 0.000 2.167 141 E HA 0.002 4.351 4.350 -0.002 0.000 0.284 141 E C -0.778 176.043 176.600 0.368 0.000 1.016 141 E CA -0.619 55.983 56.400 0.337 0.000 0.817 141 E CB 0.621 30.517 29.700 0.327 0.000 1.080 141 E HN -0.008 nan 8.360 nan 0.000 0.397 142 Y N 5.386 125.798 120.300 0.186 0.000 2.544 142 Y HA 0.050 4.599 4.550 -0.003 0.000 0.330 142 Y C -0.015 175.823 175.900 -0.104 0.000 1.136 142 Y CA 0.391 58.368 58.100 -0.204 0.000 1.417 142 Y CB 0.505 38.871 38.460 -0.156 0.000 1.229 142 Y HN 0.647 nan 8.280 nan 0.000 0.532 143 L N 3.364 123.974 121.223 -1.021 0.000 2.435 143 L HA 0.299 4.637 4.340 -0.002 0.000 0.195 143 L C 0.259 176.535 176.870 -0.989 0.000 1.072 143 L CA 0.293 54.719 54.840 -0.690 0.000 0.833 143 L CB -0.046 41.862 42.059 -0.253 0.000 1.081 143 L HN 0.498 nan 8.230 nan 0.000 0.485 144 S N -1.753 113.316 115.700 -1.052 0.000 2.588 144 S HA 0.535 5.003 4.470 -0.002 0.000 0.269 144 S C -0.996 173.499 174.600 -0.175 0.000 1.157 144 S CA -0.592 57.291 58.200 -0.527 0.000 0.824 144 S CB 2.422 65.387 63.200 -0.392 0.000 1.126 144 S HN -0.008 nan 8.310 nan 0.000 0.464 145 T N 1.803 116.310 114.554 -0.078 0.000 2.886 145 T HA 0.490 4.839 4.350 -0.002 0.000 0.292 145 T C -1.528 173.153 174.700 -0.032 0.000 1.012 145 T CA -0.410 61.770 62.100 0.133 0.000 0.982 145 T CB 0.831 69.811 68.868 0.187 0.000 1.018 145 T HN 0.462 nan 8.240 nan 0.000 0.451 146 W N 2.067 123.408 121.300 0.068 0.000 2.478 146 W HA 0.361 5.020 4.660 -0.002 0.000 0.318 146 W C -0.443 176.126 176.519 0.082 0.000 1.062 146 W CA -0.444 56.942 57.345 0.069 0.000 1.210 146 W CB 1.644 31.141 29.460 0.062 0.000 1.325 146 W HN 0.533 nan 8.180 nan 0.000 0.496 147 D N 4.199 124.745 120.400 0.243 0.000 2.460 147 D HA 0.329 4.967 4.640 -0.002 0.000 0.232 147 D C -0.794 175.633 176.300 0.210 0.000 1.079 147 D CA -0.126 53.986 54.000 0.187 0.000 0.864 147 D CB 0.589 41.452 40.800 0.104 0.000 1.048 147 D HN 0.182 nan 8.370 nan 0.000 0.523 148 L N 3.327 124.691 121.223 0.234 0.000 2.289 148 L HA 0.327 4.666 4.340 -0.002 0.000 0.285 148 L C 0.513 177.477 176.870 0.156 0.000 1.049 148 L CA -0.835 54.169 54.840 0.273 0.000 0.804 148 L CB 1.165 43.429 42.059 0.342 0.000 1.195 148 L HN 0.254 nan 8.230 nan 0.000 0.428 149 N N 3.723 122.453 118.700 0.049 0.000 2.500 149 N HA 0.132 4.870 4.740 -0.002 0.000 0.236 149 N C 0.342 175.742 175.510 -0.183 0.000 1.022 149 N CA -0.368 52.642 53.050 -0.068 0.000 0.935 149 N CB 0.962 39.382 38.487 -0.112 0.000 1.147 149 N HN 0.507 nan 8.380 nan 0.000 0.512 150 L N 2.029 123.227 121.223 -0.041 0.000 2.558 150 L HA 0.094 4.432 4.340 -0.002 0.000 0.225 150 L C 1.709 178.555 176.870 -0.040 0.000 1.128 150 L CA 0.526 55.368 54.840 0.002 0.000 0.868 150 L CB -1.147 40.960 42.059 0.079 0.000 1.006 150 L HN 0.500 nan 8.230 nan 0.000 0.454 151 S N 0.416 116.075 115.700 -0.069 0.000 2.423 151 S HA -0.237 4.232 4.470 -0.002 0.000 0.238 151 S C 1.851 176.407 174.600 -0.074 0.000 1.028 151 S CA 1.355 59.520 58.200 -0.058 0.000 1.000 151 S CB -0.062 63.099 63.200 -0.065 0.000 0.797 151 S HN 0.500 nan 8.310 nan 0.000 0.487 152 K N 0.999 121.307 120.400 -0.153 0.000 2.147 152 K HA -0.056 4.263 4.320 -0.002 0.000 0.205 152 K C 1.430 178.013 176.600 -0.029 0.000 1.049 152 K CA 1.248 57.441 56.287 -0.156 0.000 0.936 152 K CB -0.312 31.960 32.500 -0.379 0.000 0.722 152 K HN 0.604 nan 8.250 nan 0.000 0.446 153 I N -2.273 118.327 120.570 0.051 0.000 3.424 153 I HA 0.221 4.389 4.170 -0.002 0.000 0.339 153 I C 0.578 176.841 176.117 0.243 0.000 1.549 153 I CA -0.362 61.047 61.300 0.181 0.000 1.049 153 I CB 0.447 38.630 38.000 0.306 0.000 1.439 153 I HN -0.062 nan 8.210 nan 0.000 0.500 154 E N 2.406 122.692 120.200 0.144 0.000 2.085 154 E HA -0.074 4.274 4.350 -0.002 0.000 0.194 154 E C 0.004 176.736 176.600 0.221 0.000 0.994 154 E CA 1.229 57.725 56.400 0.161 0.000 0.801 154 E CB 0.145 29.883 29.700 0.063 0.000 0.743 154 E HN 0.585 nan 8.360 nan 0.000 0.453 155 K N 0.599 121.086 120.400 0.144 0.000 2.578 155 K HA 0.367 4.686 4.320 -0.002 0.000 0.250 155 K C -1.464 175.207 176.600 0.117 0.000 0.955 155 K CA -0.535 55.838 56.287 0.145 0.000 0.825 155 K CB 2.199 34.822 32.500 0.204 0.000 1.151 155 K HN -0.122 nan 8.250 nan 0.000 0.432 156 L N 3.087 124.286 121.223 -0.040 0.000 2.322 156 L HA 0.426 4.765 4.340 -0.002 0.000 0.281 156 L C -1.103 175.683 176.870 -0.140 0.000 1.014 156 L CA -0.735 54.046 54.840 -0.099 0.000 0.815 156 L CB 1.956 43.889 42.059 -0.209 0.000 1.247 156 L HN 0.375 nan 8.230 nan 0.000 0.421 157 V N 6.082 125.893 119.914 -0.171 0.000 2.311 157 V HA 0.348 4.466 4.120 -0.002 0.000 0.275 157 V C -0.510 175.435 176.094 -0.249 0.000 1.022 157 V CA -0.520 61.629 62.300 -0.253 0.000 0.830 157 V CB 1.270 32.865 31.823 -0.379 0.000 1.012 157 V HN 0.543 nan 8.190 nan 0.000 0.452 158 L N 8.016 129.119 121.223 -0.200 0.000 2.276 158 L HA 0.681 5.019 4.340 -0.002 0.000 0.286 158 L C -0.483 176.211 176.870 -0.292 0.000 1.024 158 L CA 0.101 54.790 54.840 -0.252 0.000 0.826 158 L CB 1.509 43.450 42.059 -0.196 0.000 1.211 158 L HN 0.396 nan 8.230 nan 0.000 0.422 159 V N 5.622 125.315 119.914 -0.368 0.000 2.487 159 V HA 0.496 4.614 4.120 -0.002 0.000 0.298 159 V C -0.480 175.495 176.094 -0.199 0.000 1.028 159 V CA -0.484 61.694 62.300 -0.202 0.000 0.860 159 V CB 1.338 33.086 31.823 -0.126 0.000 0.991 159 V HN 0.494 nan 8.190 nan 0.000 0.427 160 F N 2.487 122.545 119.950 0.180 0.000 2.443 160 F HA 0.800 5.326 4.527 -0.002 0.000 0.335 160 F C 0.537 176.395 175.800 0.096 0.000 1.104 160 F CA -0.561 57.527 58.000 0.146 0.000 1.013 160 F CB 1.847 40.903 39.000 0.095 0.000 1.136 160 F HN 0.567 nan 8.300 nan 0.000 0.470 161 A N 2.578 125.507 122.820 0.182 0.000 2.331 161 A HA 0.634 4.952 4.320 -0.002 0.000 0.320 161 A C -0.477 177.085 177.584 -0.036 0.000 1.138 161 A CA -0.791 51.155 52.037 -0.152 0.000 0.790 161 A CB 0.635 19.313 19.000 -0.536 0.000 1.206 161 A HN 0.590 nan 8.150 nan 0.000 0.470 162 E N 1.258 121.398 120.200 -0.099 0.000 2.390 162 E HA 0.405 4.754 4.350 -0.002 0.000 0.261 162 E C 0.359 176.981 176.600 0.037 0.000 1.076 162 E CA 0.233 56.631 56.400 -0.004 0.000 0.905 162 E CB 1.122 30.842 29.700 0.034 0.000 0.984 162 E HN 0.751 nan 8.360 nan 0.000 0.427 163 T N -1.258 113.333 114.554 0.062 0.000 2.907 163 T HA 0.776 5.124 4.350 -0.002 0.000 0.292 163 T C 0.129 174.817 174.700 -0.020 0.000 1.043 163 T CA -0.828 61.231 62.100 -0.068 0.000 1.003 163 T CB 0.847 69.573 68.868 -0.237 0.000 1.084 163 T HN 0.291 nan 8.240 nan 0.000 0.483 164 I N 1.272 121.752 120.570 -0.150 0.000 2.545 164 I HA 0.674 4.842 4.170 -0.002 0.000 0.292 164 I C 0.669 176.662 176.117 -0.206 0.000 1.040 164 I CA -0.461 60.705 61.300 -0.224 0.000 1.068 164 I CB 1.614 39.370 38.000 -0.406 0.000 1.251 164 I HN 1.314 nan 8.210 nan 0.000 0.424 165 G N 4.318 113.025 108.800 -0.155 0.000 2.661 165 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.685 165 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.685 165 G C -0.737 174.108 174.900 -0.092 0.000 1.298 165 G CA -0.905 44.123 45.100 -0.121 0.000 0.855 165 G HN 0.843 nan 8.290 nan 0.000 0.560 166 R N 0.446 120.911 120.500 -0.059 0.000 2.442 166 R HA 0.560 4.899 4.340 -0.002 0.000 0.291 166 R C 1.002 177.304 176.300 0.003 0.000 1.069 166 R CA 0.275 56.361 56.100 -0.024 0.000 1.022 166 R CB 0.275 30.569 30.300 -0.009 0.000 0.976 166 R HN 1.746 nan 8.270 nan 0.000 0.443 167 A N 4.357 127.189 122.820 0.020 0.000 2.546 167 A HA 0.028 4.346 4.320 -0.002 0.000 0.243 167 A C 0.116 177.770 177.584 0.117 0.000 1.063 167 A CA 0.146 52.221 52.037 0.063 0.000 0.757 167 A CB -0.049 18.987 19.000 0.059 0.000 0.991 167 A HN 1.043 nan 8.150 nan 0.000 0.503 168 N N -0.440 118.375 118.700 0.192 0.000 2.741 168 N HA -0.168 4.570 4.740 -0.002 0.000 0.250 168 N C 0.141 175.889 175.510 0.397 0.000 1.115 168 N CA 1.434 54.650 53.050 0.278 0.000 0.724 168 N CB -1.947 36.642 38.487 0.170 0.000 1.090 168 N HN 1.116 nan 8.380 nan 0.000 0.558 169 S N -1.666 114.184 115.700 0.251 0.000 2.616 169 S HA 0.629 5.098 4.470 -0.002 0.000 0.277 169 S C -1.524 172.953 174.600 -0.204 0.000 1.234 169 S CA -1.252 56.998 58.200 0.085 0.000 1.028 169 S CB 2.568 65.761 63.200 -0.012 0.000 0.988 169 S HN -0.215 nan 8.310 nan 0.000 0.522 170 P HA -0.117 nan 4.420 nan 0.000 0.221 170 P C 1.038 178.113 177.300 -0.374 0.000 1.145 170 P CA 1.081 63.520 63.100 -1.103 0.000 0.795 170 P CB -0.028 31.132 31.700 -0.900 0.000 0.775 171 E N -0.462 119.605 120.200 -0.222 0.000 2.463 171 E HA 0.008 4.357 4.350 -0.002 0.000 0.193 171 E C 0.273 176.826 176.600 -0.080 0.000 1.041 171 E CA -0.072 56.257 56.400 -0.118 0.000 0.879 171 E CB -0.363 29.272 29.700 -0.109 0.000 0.997 171 E HN 0.295 nan 8.360 nan 0.000 0.478 172 E N 1.312 121.482 120.200 -0.050 0.000 2.413 172 E HA 0.006 4.355 4.350 -0.002 0.000 0.263 172 E C -0.630 175.905 176.600 -0.107 0.000 1.015 172 E CA 0.376 56.716 56.400 -0.101 0.000 0.916 172 E CB 0.599 30.278 29.700 -0.035 0.000 0.947 172 E HN 0.174 nan 8.360 nan 0.000 0.440 173 Q N 2.226 121.849 119.800 -0.295 0.000 2.413 173 Q HA 0.470 4.809 4.340 -0.002 0.000 0.276 173 Q C -1.456 174.329 176.000 -0.359 0.000 1.099 173 Q CA -0.739 54.995 55.803 -0.114 0.000 0.814 173 Q CB 1.843 30.607 28.738 0.043 0.000 1.379 173 Q HN 0.416 nan 8.270 nan 0.000 0.436 174 F N 0.524 120.556 119.950 0.136 0.000 2.536 174 F HA 0.294 4.819 4.527 -0.003 0.000 0.322 174 F C -0.485 175.145 175.800 -0.283 0.000 1.144 174 F CA -0.636 57.281 58.000 -0.137 0.000 0.924 174 F CB 1.583 40.380 39.000 -0.339 0.000 1.181 174 F HN 0.489 nan 8.300 nan 0.000 0.438 175 H N 4.160 122.902 119.070 -0.546 0.000 2.595 175 H HA 0.399 4.953 4.556 -0.002 0.000 0.313 175 H C -1.240 173.832 175.328 -0.427 0.000 1.023 175 H CA -0.919 54.739 56.048 -0.649 0.000 1.218 175 H CB 0.732 29.724 29.762 -1.284 0.000 1.403 175 H HN 0.479 nan 8.280 nan 0.000 0.477 176 F N 4.014 123.967 119.950 0.006 0.000 2.438 176 F HA 0.055 4.581 4.527 -0.003 0.000 0.360 176 F C 1.589 177.248 175.800 -0.235 0.000 1.118 176 F CA -0.050 57.912 58.000 -0.063 0.000 1.164 176 F CB 1.391 40.393 39.000 0.004 0.000 1.131 176 F HN 0.584 nan 8.300 nan 0.000 0.527 177 T N -1.167 113.302 114.554 -0.142 0.000 2.969 177 T HA 0.319 4.667 4.350 -0.002 0.000 0.250 177 T C 0.283 174.922 174.700 -0.103 0.000 1.021 177 T CA -0.142 61.802 62.100 -0.260 0.000 1.003 177 T CB 0.155 68.799 68.868 -0.373 0.000 1.040 177 T HN 0.348 nan 8.240 nan 0.000 0.492 178 K N 0.610 121.013 120.400 0.005 0.000 2.501 178 K HA 0.795 5.113 4.320 -0.002 0.000 0.252 178 K C -1.619 174.999 176.600 0.029 0.000 0.934 178 K CA -0.672 55.616 56.287 0.001 0.000 0.797 178 K CB 2.656 35.226 32.500 0.117 0.000 1.270 178 K HN 0.267 nan 8.250 nan 0.000 0.431 179 A N 2.191 124.892 122.820 -0.199 0.000 2.549 179 A HA 0.760 5.078 4.320 -0.002 0.000 0.297 179 A C -1.963 175.346 177.584 -0.459 0.000 1.061 179 A CA -0.651 51.266 52.037 -0.200 0.000 0.690 179 A CB 0.872 19.769 19.000 -0.172 0.000 1.287 179 A HN 0.600 nan 8.150 nan 0.000 0.402 180 Y N 0.272 120.536 120.300 -0.060 0.000 2.499 180 Y HA 0.648 5.196 4.550 -0.002 0.000 0.347 180 Y C 0.137 175.952 175.900 -0.141 0.000 0.987 180 Y CA -0.581 57.478 58.100 -0.067 0.000 1.044 180 Y CB 2.467 40.918 38.460 -0.015 0.000 1.245 180 Y HN 0.751 nan 8.280 nan 0.000 0.461 181 M N 4.128 123.735 119.600 0.011 0.000 2.180 181 M HA 0.573 5.052 4.480 -0.002 0.000 0.350 181 M C -2.094 174.167 176.300 -0.066 0.000 1.125 181 M CA -0.558 54.695 55.300 -0.078 0.000 1.031 181 M CB 0.480 33.014 32.600 -0.110 0.000 1.623 181 M HN 0.638 nan 8.290 nan 0.000 0.451 182 L N 5.526 126.630 121.223 -0.198 0.000 2.325 182 L HA 0.679 5.017 4.340 -0.002 0.000 0.281 182 L C -0.054 176.570 176.870 -0.409 0.000 1.004 182 L CA -0.167 54.429 54.840 -0.407 0.000 0.823 182 L CB 1.931 43.486 42.059 -0.840 0.000 1.236 182 L HN 0.835 nan 8.230 nan 0.000 0.415 183 T N -1.555 112.952 114.554 -0.079 0.000 2.778 183 T HA 0.581 4.929 4.350 -0.002 0.000 0.293 183 T C -0.546 174.325 174.700 0.286 0.000 1.144 183 T CA -0.913 61.275 62.100 0.147 0.000 1.010 183 T CB 1.531 70.471 68.868 0.120 0.000 1.325 183 T HN 0.578 nan 8.240 nan 0.000 0.515 184 E N -0.100 120.235 120.200 0.225 0.000 2.302 184 E HA -0.163 4.186 4.350 -0.002 0.000 0.186 184 E C -0.397 176.296 176.600 0.155 0.000 1.444 184 E CA 0.089 56.586 56.400 0.161 0.000 0.671 184 E CB -1.405 28.364 29.700 0.116 0.000 1.122 184 E HN 0.653 nan 8.360 nan 0.000 0.366 185 I N 1.280 121.924 120.570 0.123 0.000 2.692 185 I HA -0.019 4.149 4.170 -0.002 0.000 0.284 185 I C 0.814 176.884 176.117 -0.078 0.000 1.159 185 I CA -0.104 61.139 61.300 -0.095 0.000 1.423 185 I CB 0.388 38.297 38.000 -0.152 0.000 1.380 185 I HN 0.216 nan 8.210 nan 0.000 0.580 186 N N 5.137 123.760 118.700 -0.129 0.000 2.445 186 N HA 0.085 4.823 4.740 -0.002 0.000 0.264 186 N C -0.976 174.495 175.510 -0.065 0.000 1.227 186 N CA -0.368 52.639 53.050 -0.072 0.000 0.963 186 N CB 0.600 39.047 38.487 -0.067 0.000 1.188 186 N HN 0.561 nan 8.380 nan 0.000 0.491 187 D N 0.084 120.467 120.400 -0.029 0.000 2.425 187 D HA 0.022 4.661 4.640 -0.002 0.000 0.247 187 D C 1.399 177.688 176.300 -0.019 0.000 1.147 187 D CA -0.127 53.867 54.000 -0.011 0.000 0.879 187 D CB 0.426 41.231 40.800 0.009 0.000 1.179 187 D HN 0.525 nan 8.370 nan 0.000 0.456 188 I N 0.188 120.753 120.570 -0.008 0.000 3.684 188 I HA 0.035 4.204 4.170 -0.002 0.000 0.304 188 I C 1.314 177.428 176.117 -0.005 0.000 1.278 188 I CA -0.211 61.079 61.300 -0.017 0.000 1.272 188 I CB -0.101 37.893 38.000 -0.011 0.000 1.029 188 I HN 0.239 nan 8.210 nan 0.000 0.458 189 T N 1.546 116.108 114.554 0.012 0.000 2.652 189 T HA -0.215 4.134 4.350 -0.002 0.000 0.267 189 T C 2.156 176.852 174.700 -0.007 0.000 1.039 189 T CA 2.395 64.502 62.100 0.012 0.000 1.153 189 T CB -0.444 68.439 68.868 0.024 0.000 0.863 189 T HN 0.715 nan 8.240 nan 0.000 0.428 190 S N 1.859 117.554 115.700 -0.009 0.000 2.382 190 S HA 0.007 4.475 4.470 -0.002 0.000 0.228 190 S C 2.138 176.724 174.600 -0.023 0.000 1.027 190 S CA 0.769 58.959 58.200 -0.016 0.000 0.991 190 S CB -0.841 62.351 63.200 -0.013 0.000 0.823 190 S HN 0.448 nan 8.310 nan 0.000 0.469 191 L N 0.532 121.737 121.223 -0.028 0.000 2.093 191 L HA -0.035 4.304 4.340 -0.002 0.000 0.208 191 L C 2.604 179.449 176.870 -0.043 0.000 1.085 191 L CA 0.808 55.625 54.840 -0.038 0.000 0.755 191 L CB -0.578 41.451 42.059 -0.050 0.000 0.904 191 L HN 0.316 nan 8.230 nan 0.000 0.435 192 I N 0.274 120.820 120.570 -0.039 0.000 2.133 192 I HA -0.252 3.916 4.170 -0.002 0.000 0.238 192 I C 2.173 178.269 176.117 -0.036 0.000 1.074 192 I CA 1.463 62.737 61.300 -0.044 0.000 1.342 192 I CB -1.216 36.764 38.000 -0.033 0.000 1.053 192 I HN 0.356 nan 8.210 nan 0.000 0.404 193 N N 1.098 119.783 118.700 -0.026 0.000 2.289 193 N HA -0.154 4.584 4.740 -0.002 0.000 0.184 193 N C 1.015 176.508 175.510 -0.029 0.000 1.016 193 N CA 1.066 54.101 53.050 -0.026 0.000 0.872 193 N CB -0.281 38.191 38.487 -0.024 0.000 0.973 193 N HN 0.393 nan 8.380 nan 0.000 0.433 194 D N -0.596 119.786 120.400 -0.030 0.000 2.339 194 D HA 0.145 4.784 4.640 -0.002 0.000 0.217 194 D C 1.136 177.416 176.300 -0.032 0.000 1.050 194 D CA 0.263 54.246 54.000 -0.029 0.000 0.856 194 D CB -0.026 40.758 40.800 -0.026 0.000 0.922 194 D HN 0.281 nan 8.370 nan 0.000 0.518 195 G N 0.504 109.281 108.800 -0.037 0.000 2.143 195 G HA2 -0.328 3.630 3.960 -0.002 0.000 0.248 195 G HA3 -0.328 3.630 3.960 -0.002 0.000 0.248 195 G C 1.213 176.087 174.900 -0.043 0.000 0.991 195 G CA 0.557 45.632 45.100 -0.042 0.000 0.689 195 G HN 0.314 nan 8.290 nan 0.000 0.522 196 V N -0.018 119.871 119.914 -0.043 0.000 2.273 196 V HA 0.194 4.312 4.120 -0.002 0.000 0.242 196 V C 1.886 177.948 176.094 -0.054 0.000 1.035 196 V CA 1.574 63.849 62.300 -0.042 0.000 1.013 196 V CB -0.284 31.517 31.823 -0.038 0.000 0.652 196 V HN 0.381 nan 8.190 nan 0.000 0.452 197 L N 1.606 122.789 121.223 -0.067 0.000 2.305 197 L HA 0.434 4.773 4.340 -0.002 0.000 0.281 197 L C -0.471 176.337 176.870 -0.105 0.000 1.085 197 L CA -0.050 54.736 54.840 -0.090 0.000 0.813 197 L CB 1.445 43.444 42.059 -0.100 0.000 1.157 197 L HN 0.280 nan 8.230 nan 0.000 0.436 198 V N 2.094 121.934 119.914 -0.123 0.000 3.102 198 V HA 0.623 4.741 4.120 -0.002 0.000 0.312 198 V C -0.649 175.336 176.094 -0.183 0.000 1.135 198 V CA -0.959 61.260 62.300 -0.135 0.000 1.022 198 V CB 2.131 33.893 31.823 -0.102 0.000 1.056 198 V HN 0.823 nan 8.190 nan 0.000 0.436 199 M N 2.313 121.788 119.600 -0.209 0.000 2.311 199 M HA 0.609 5.088 4.480 -0.002 0.000 0.325 199 M C -1.699 174.487 176.300 -0.190 0.000 1.061 199 M CA -0.190 54.953 55.300 -0.263 0.000 0.957 199 M CB 1.421 33.764 32.600 -0.428 0.000 1.646 199 M HN 0.913 nan 8.290 nan 0.000 0.434 200 D N 4.773 125.080 120.400 -0.154 0.000 2.217 200 D HA 0.478 5.117 4.640 -0.002 0.000 0.243 200 D C -0.968 175.267 176.300 -0.109 0.000 1.054 200 D CA -0.048 53.861 54.000 -0.152 0.000 0.838 200 D CB 1.705 42.350 40.800 -0.257 0.000 1.162 200 D HN 0.564 nan 8.370 nan 0.000 0.472 201 L N 2.099 123.280 121.223 -0.070 0.000 2.289 201 L HA 0.469 4.807 4.340 -0.002 0.000 0.285 201 L C -0.443 176.372 176.870 -0.093 0.000 1.049 201 L CA -0.626 54.196 54.840 -0.031 0.000 0.804 201 L CB 1.222 43.278 42.059 -0.006 0.000 1.195 201 L HN 0.408 nan 8.230 nan 0.000 0.428 202 C N 5.142 124.371 119.300 -0.118 0.000 3.445 202 C HA 0.501 4.959 4.460 -0.002 0.000 0.213 202 C C -0.133 174.608 174.990 -0.416 0.000 1.319 202 C CA -0.680 58.199 59.018 -0.231 0.000 1.402 202 C CB -0.770 27.035 27.740 0.108 0.000 1.819 202 C HN 0.515 nan 8.230 nan 0.000 0.491 203 I N 3.059 123.224 120.570 -0.674 0.000 2.474 203 I HA 0.678 4.847 4.170 -0.002 0.000 0.294 203 I C -0.456 175.258 176.117 -0.671 0.000 1.005 203 I CA 0.134 61.084 61.300 -0.585 0.000 1.113 203 I CB 1.649 39.326 38.000 -0.538 0.000 1.289 203 I HN 0.520 nan 8.210 nan 0.000 0.436 204 D N 3.802 123.925 120.400 -0.461 0.000 2.615 204 D HA 0.471 5.110 4.640 -0.002 0.000 0.267 204 D C -1.258 174.975 176.300 -0.112 0.000 1.236 204 D CA -0.860 53.027 54.000 -0.188 0.000 0.839 204 D CB 1.620 42.447 40.800 0.046 0.000 1.380 204 D HN 0.529 nan 8.370 nan 0.000 0.433 205 Q N -0.078 119.750 119.800 0.047 0.000 2.295 205 Q HA 0.262 4.600 4.340 -0.002 0.000 0.268 205 Q C -1.885 174.169 176.000 0.090 0.000 1.010 205 Q CA -0.742 55.099 55.803 0.063 0.000 0.856 205 Q CB 2.082 30.891 28.738 0.117 0.000 1.349 205 Q HN 0.492 nan 8.270 nan 0.000 0.412 206 D N 4.119 124.559 120.400 0.067 0.000 2.339 206 D HA 0.102 4.741 4.640 -0.002 0.000 0.256 206 D C 0.737 177.069 176.300 0.054 0.000 1.214 206 D CA 0.180 54.217 54.000 0.061 0.000 0.877 206 D CB 0.988 41.816 40.800 0.047 0.000 1.111 206 D HN 0.682 nan 8.370 nan 0.000 0.478 207 L N 2.905 124.162 121.223 0.057 0.000 2.478 207 L HA -0.099 4.240 4.340 -0.002 0.000 0.223 207 L C 2.214 179.105 176.870 0.036 0.000 1.140 207 L CA 0.521 55.391 54.840 0.049 0.000 0.842 207 L CB -0.203 41.885 42.059 0.048 0.000 0.953 207 L HN 0.369 nan 8.230 nan 0.000 0.452 208 S N -1.378 114.342 115.700 0.033 0.000 2.603 208 S HA 0.072 4.540 4.470 -0.002 0.000 0.220 208 S C 0.701 175.314 174.600 0.021 0.000 0.967 208 S CA -0.175 58.040 58.200 0.026 0.000 0.920 208 S CB 0.005 63.220 63.200 0.025 0.000 0.773 208 S HN 0.284 nan 8.310 nan 0.000 0.529 209 K N 0.304 120.717 120.400 0.023 0.000 2.238 209 K HA 0.533 4.852 4.320 -0.002 0.000 0.239 209 K C 0.341 176.951 176.600 0.016 0.000 0.987 209 K CA -0.471 55.826 56.287 0.016 0.000 0.857 209 K CB 1.619 34.127 32.500 0.013 0.000 1.154 209 K HN -0.005 nan 8.250 nan 0.000 0.439 210 S N 0.547 116.252 115.700 0.009 0.000 2.406 210 S HA -0.074 4.395 4.470 -0.002 0.000 0.224 210 S C 0.300 174.904 174.600 0.006 0.000 1.030 210 S CA 0.562 58.766 58.200 0.008 0.000 0.958 210 S CB -0.194 63.008 63.200 0.003 0.000 0.811 210 S HN 0.542 nan 8.310 nan 0.000 0.489 211 K N 1.906 122.305 120.400 -0.001 0.000 2.397 211 K HA 0.376 4.695 4.320 -0.002 0.000 0.265 211 K C 0.734 177.330 176.600 -0.008 0.000 0.982 211 K CA -0.071 56.209 56.287 -0.011 0.000 0.931 211 K CB -0.049 32.435 32.500 -0.025 0.000 0.943 211 K HN 0.106 nan 8.250 nan 0.000 0.501 212 G N 1.379 110.169 108.800 -0.017 0.000 2.651 212 G HA2 0.260 4.218 3.960 -0.002 0.000 0.260 212 G HA3 0.260 4.218 3.960 -0.002 0.000 0.260 212 G C -2.183 172.689 174.900 -0.047 0.000 1.216 212 G CA -1.263 43.826 45.100 -0.018 0.000 0.913 212 G HN 0.569 nan 8.290 nan 0.000 0.535 213 P HA 0.103 nan 4.420 nan 0.000 0.274 213 P C -0.722 176.488 177.300 -0.150 0.000 1.237 213 P CA -0.095 62.867 63.100 -0.231 0.000 0.793 213 P CB 0.552 31.850 31.700 -0.670 0.000 0.977 214 H N 1.072 119.984 119.070 -0.262 0.000 2.724 214 H HA 0.160 4.715 4.556 -0.002 0.000 0.278 214 H C -0.592 174.607 175.328 -0.216 0.000 1.159 214 H CA -0.656 55.286 56.048 -0.178 0.000 1.254 214 H CB 0.095 29.797 29.762 -0.100 0.000 1.412 214 H HN 0.244 nan 8.280 nan 0.000 0.488 215 D N 3.979 124.332 120.400 -0.078 0.000 2.325 215 D HA 0.011 4.650 4.640 -0.002 0.000 0.251 215 D C 0.793 177.041 176.300 -0.087 0.000 1.196 215 D CA -0.267 53.654 54.000 -0.132 0.000 0.866 215 D CB 0.778 41.533 40.800 -0.076 0.000 1.101 215 D HN 0.618 nan 8.370 nan 0.000 0.476 216 R N 2.526 122.932 120.500 -0.155 0.000 2.323 216 R HA 0.271 4.610 4.340 -0.002 0.000 0.198 216 R C 0.865 177.156 176.300 -0.014 0.000 0.988 216 R CA 0.399 56.433 56.100 -0.109 0.000 1.041 216 R CB 0.014 30.297 30.300 -0.029 0.000 0.926 216 R HN 0.637 nan 8.270 nan 0.000 0.476 217 G N 1.907 110.770 108.800 0.105 0.000 3.039 217 G HA2 -0.134 3.824 3.960 -0.002 0.000 0.686 217 G HA3 -0.134 3.824 3.960 -0.002 0.000 0.686 217 G C -2.853 172.282 174.900 0.390 0.000 1.066 217 G CA -1.326 43.899 45.100 0.208 0.000 0.774 217 G HN -0.112 nan 8.290 nan 0.000 0.591 218 P HA 0.135 nan 4.420 nan 0.000 0.260 218 P C -0.072 177.325 177.300 0.162 0.000 1.185 218 P CA 0.382 63.640 63.100 0.263 0.000 0.763 218 P CB 0.171 32.058 31.700 0.311 0.000 0.776 219 H N 2.235 121.222 119.070 -0.139 0.000 2.562 219 H HA 0.317 4.872 4.556 -0.002 0.000 0.314 219 H C -0.003 175.099 175.328 -0.376 0.000 1.079 219 H CA -0.588 55.253 56.048 -0.345 0.000 1.349 219 H CB 0.257 29.850 29.762 -0.282 0.000 1.432 219 H HN 0.282 nan 8.280 nan 0.000 0.479 220 L N 4.621 125.588 121.223 -0.427 0.000 2.281 220 L HA 0.358 4.697 4.340 -0.002 0.000 0.285 220 L C -0.336 176.326 176.870 -0.347 0.000 1.074 220 L CA 0.104 54.658 54.840 -0.475 0.000 0.817 220 L CB -0.045 41.520 42.059 -0.823 0.000 1.168 220 L HN 0.617 nan 8.230 nan 0.000 0.434 221 R N 5.377 125.746 120.500 -0.218 0.000 2.795 221 R HA 0.701 5.040 4.340 -0.002 0.000 0.275 221 R C -1.427 174.813 176.300 -0.099 0.000 0.981 221 R CA -0.989 55.032 56.100 -0.131 0.000 0.917 221 R CB 2.481 32.733 30.300 -0.080 0.000 1.202 221 R HN 0.666 nan 8.270 nan 0.000 0.469 222 I N 1.726 122.264 120.570 -0.055 0.000 2.656 222 I HA 0.388 4.557 4.170 -0.002 0.000 0.292 222 I C -2.646 173.469 176.117 -0.004 0.000 1.144 222 I CA -2.561 58.720 61.300 -0.031 0.000 1.038 222 I CB 3.085 41.075 38.000 -0.017 0.000 1.244 222 I HN 0.355 nan 8.210 nan 0.000 0.420 223 P HA 0.111 nan 4.420 nan 0.000 0.268 223 P C 0.779 178.096 177.300 0.028 0.000 1.204 223 P CA -0.229 62.877 63.100 0.010 0.000 0.768 223 P CB 0.478 32.177 31.700 -0.002 0.000 0.842 224 I N 2.302 122.903 120.570 0.051 0.000 2.194 224 I HA -0.238 3.931 4.170 -0.002 0.000 0.246 224 I C 1.966 178.100 176.117 0.028 0.000 1.093 224 I CA 2.191 63.536 61.300 0.075 0.000 1.355 224 I CB -1.767 36.315 38.000 0.136 0.000 1.046 224 I HN 0.370 nan 8.210 nan 0.000 0.413 225 S N -0.052 115.650 115.700 0.005 0.000 2.547 225 S HA -0.064 4.405 4.470 -0.002 0.000 0.235 225 S C 1.432 176.027 174.600 -0.009 0.000 0.980 225 S CA 0.580 58.771 58.200 -0.015 0.000 0.941 225 S CB -0.117 63.070 63.200 -0.020 0.000 0.763 225 S HN 0.340 nan 8.310 nan 0.000 0.532 226 K N 0.535 120.937 120.400 0.003 0.000 2.374 226 K HA 0.404 4.722 4.320 -0.002 0.000 0.202 226 K C 1.277 177.891 176.600 0.024 0.000 1.040 226 K CA -0.117 56.173 56.287 0.005 0.000 1.085 226 K CB -0.164 32.333 32.500 -0.004 0.000 0.873 226 K HN 0.361 nan 8.250 nan 0.000 0.539 227 L N 1.921 123.172 121.223 0.046 0.000 2.187 227 L HA -0.239 4.100 4.340 -0.002 0.000 0.213 227 L C 1.563 178.509 176.870 0.127 0.000 1.100 227 L CA 1.612 56.519 54.840 0.112 0.000 0.765 227 L CB -0.400 41.724 42.059 0.110 0.000 0.904 227 L HN 0.207 nan 8.230 nan 0.000 0.437 228 D N -0.742 119.695 120.400 0.061 0.000 2.371 228 D HA -0.159 4.479 4.640 -0.002 0.000 0.221 228 D C 1.625 177.950 176.300 0.042 0.000 0.986 228 D CA 0.801 54.836 54.000 0.059 0.000 0.899 228 D CB -0.145 40.670 40.800 0.025 0.000 0.902 228 D HN 0.272 nan 8.370 nan 0.000 0.530 229 K N -0.680 119.734 120.400 0.022 0.000 2.262 229 K HA 0.096 4.414 4.320 -0.002 0.000 0.200 229 K C 1.588 178.167 176.600 -0.036 0.000 1.049 229 K CA 0.050 56.334 56.287 -0.005 0.000 0.979 229 K CB 0.255 32.747 32.500 -0.013 0.000 0.773 229 K HN 0.062 nan 8.250 nan 0.000 0.474 230 L N -0.186 121.004 121.223 -0.056 0.000 2.202 230 L HA 0.120 4.459 4.340 -0.002 0.000 0.205 230 L C -0.199 176.451 176.870 -0.367 0.000 1.083 230 L CA 1.245 55.949 54.840 -0.227 0.000 0.790 230 L CB 0.261 42.148 42.059 -0.288 0.000 0.942 230 L HN -0.055 nan 8.230 nan 0.000 0.452 231 Y N -0.941 119.368 120.300 0.014 0.000 2.376 231 Y HA 0.427 4.976 4.550 -0.002 0.000 0.340 231 Y C 1.231 177.142 175.900 0.018 0.000 0.965 231 Y CA -0.735 57.378 58.100 0.021 0.000 1.078 231 Y CB 1.383 39.858 38.460 0.025 0.000 1.193 231 Y HN -0.177 nan 8.280 nan 0.000 0.452 232 R N 0.819 121.421 120.500 0.169 0.000 2.161 232 R HA -0.017 4.321 4.340 -0.002 0.000 0.213 232 R C -0.178 176.185 176.300 0.104 0.000 1.055 232 R CA 0.467 56.630 56.100 0.106 0.000 0.996 232 R CB 0.127 30.471 30.300 0.073 0.000 0.901 232 R HN 0.519 nan 8.270 nan 0.000 0.456 233 N N 0.630 119.407 118.700 0.128 0.000 2.443 233 N HA 0.311 5.050 4.740 -0.002 0.000 0.269 233 N C -1.446 174.110 175.510 0.077 0.000 0.985 233 N CA -0.299 52.807 53.050 0.093 0.000 0.921 233 N CB 0.978 39.516 38.487 0.086 0.000 1.195 233 N HN -0.071 nan 8.380 nan 0.000 0.492 234 I N 1.846 122.456 120.570 0.066 0.000 2.418 234 I HA 0.303 4.471 4.170 -0.002 0.000 0.287 234 I C -0.455 175.727 176.117 0.109 0.000 1.008 234 I CA -0.635 60.702 61.300 0.062 0.000 1.104 234 I CB 1.848 39.863 38.000 0.025 0.000 1.264 234 I HN 0.468 nan 8.210 nan 0.000 0.438 235 E N 5.879 126.157 120.200 0.131 0.000 2.199 235 E HA 0.367 4.716 4.350 -0.002 0.000 0.265 235 E C -0.662 176.019 176.600 0.136 0.000 0.882 235 E CA -1.071 55.398 56.400 0.116 0.000 0.759 235 E CB 1.614 31.344 29.700 0.050 0.000 1.148 235 E HN 0.393 nan 8.360 nan 0.000 0.412 236 R N 4.459 125.011 120.500 0.088 0.000 2.351 236 R HA 0.112 4.450 4.340 -0.002 0.000 0.318 236 R C 0.214 176.407 176.300 -0.179 0.000 1.055 236 R CA 0.415 56.401 56.100 -0.189 0.000 0.968 236 R CB 0.141 30.367 30.300 -0.123 0.000 0.974 236 R HN 0.684 nan 8.270 nan 0.000 0.439 237 L N 3.648 124.713 121.223 -0.263 0.000 2.357 237 L HA 0.267 4.606 4.340 -0.002 0.000 0.211 237 L C 0.247 176.988 176.870 -0.215 0.000 1.075 237 L CA 0.080 54.811 54.840 -0.183 0.000 0.830 237 L CB 0.020 41.966 42.059 -0.188 0.000 0.996 237 L HN 0.490 nan 8.230 nan 0.000 0.467 238 L N 0.000 121.047 121.223 -0.294 0.000 2.949 238 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 238 L CA 0.000 54.653 54.840 -0.312 0.000 0.813 238 L CB 0.000 41.858 42.059 -0.335 0.000 0.961 238 L HN 0.000 nan 8.230 nan 0.000 0.502