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 3my1_1_B DATA FIRST_RESID 8 DATA SEQUENCE NNKRWYFTRE QLENSPSRRF GVDPDKELSY RQQAANLLQD MGQRLNVSQL DATA SEQUENCE TINTAIVYMH RFYMIQSFTR FPGNSVAPAA LFLAAKVEGQ PKKLEHVIKV DATA SEQUENCE AHTCLHPQES LPDTRSEAYL QQVQDLVILE SIILQTLGFE LTIDHPHTHV DATA SEQUENCE VKCTQLVRAS KDLAQTSYFM ATNSLHLTTF SLQYTPPVVA CVCIHLACKW DATA SEQUENCE SNWEIPVSTD GKHWWEYVDA TVTLELLDEL THELLQILEK TPNRLKRIWN DATA SEQUENCE WR 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.514 175.510 0.007 0.000 1.280 8 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 8 N CB 0.000 38.475 38.487 -0.019 0.000 1.341 9 N N 0.814 119.531 118.700 0.028 0.000 2.346 9 N HA 0.076 4.836 4.740 0.034 0.000 0.225 9 N C 0.097 175.664 175.510 0.096 0.000 1.144 9 N CA 0.275 53.374 53.050 0.082 0.000 0.837 9 N CB 0.760 39.293 38.487 0.077 0.000 1.069 9 N HN 0.299 nan 8.380 nan 0.000 0.487 10 K N 0.686 121.101 120.400 0.025 0.000 2.438 10 K HA 0.144 4.484 4.320 0.034 0.000 0.206 10 K C 1.600 178.116 176.600 -0.139 0.000 1.081 10 K CA -0.265 56.024 56.287 0.003 0.000 1.053 10 K CB 0.619 33.083 32.500 -0.061 0.000 0.908 10 K HN -0.038 nan 8.250 nan 0.000 0.556 11 R N -0.132 120.240 120.500 -0.213 0.000 2.092 11 R HA -0.090 4.271 4.340 0.034 0.000 0.231 11 R C 0.309 176.094 176.300 -0.858 0.000 1.119 11 R CA 1.445 57.221 56.100 -0.540 0.000 0.970 11 R CB -0.034 29.910 30.300 -0.593 0.000 0.864 11 R HN 0.242 nan 8.270 nan 0.000 0.440 12 W N -0.404 120.772 121.300 -0.206 0.000 3.325 12 W HA 0.242 4.923 4.660 0.035 0.000 0.370 12 W C -0.765 175.483 176.519 -0.452 0.000 1.169 12 W CA -0.751 56.468 57.345 -0.210 0.000 1.874 12 W CB 0.313 29.702 29.460 -0.119 0.000 1.076 12 W HN -0.044 nan 8.180 nan 0.000 0.684 13 Y N 0.213 120.355 120.300 -0.263 0.000 2.393 13 Y HA 0.531 5.101 4.550 0.033 0.000 0.341 13 Y C -0.290 175.316 175.900 -0.490 0.000 0.988 13 Y CA -1.508 56.503 58.100 -0.148 0.000 1.078 13 Y CB 0.945 39.362 38.460 -0.072 0.000 1.203 13 Y HN -0.296 nan 8.280 nan 0.000 0.453 14 F N -0.115 119.879 119.950 0.073 0.000 2.603 14 F HA 0.582 5.129 4.527 0.034 0.000 0.317 14 F C 0.300 176.089 175.800 -0.018 0.000 1.066 14 F CA -1.195 56.812 58.000 0.011 0.000 0.941 14 F CB 1.958 40.961 39.000 0.004 0.000 1.291 14 F HN 0.401 nan 8.300 nan 0.000 0.472 15 T N -1.956 112.698 114.554 0.166 0.000 2.824 15 T HA 0.360 4.731 4.350 0.034 0.000 0.277 15 T C 1.179 175.930 174.700 0.085 0.000 0.975 15 T CA -0.763 61.385 62.100 0.081 0.000 0.966 15 T CB 1.216 70.118 68.868 0.057 0.000 1.054 15 T HN 0.537 nan 8.240 nan 0.000 0.533 16 R N 0.270 120.804 120.500 0.058 0.000 2.091 16 R HA -0.110 4.251 4.340 0.034 0.000 0.238 16 R C 2.357 178.695 176.300 0.063 0.000 1.136 16 R CA 1.855 57.992 56.100 0.062 0.000 0.959 16 R CB -0.571 29.767 30.300 0.063 0.000 0.856 16 R HN 0.890 nan 8.270 nan 0.000 0.437 17 E N 0.855 121.090 120.200 0.059 0.000 2.106 17 E HA -0.204 4.167 4.350 0.034 0.000 0.192 17 E C 1.905 178.546 176.600 0.068 0.000 0.984 17 E CA 1.038 57.471 56.400 0.055 0.000 0.806 17 E CB 0.164 29.890 29.700 0.044 0.000 0.750 17 E HN 0.387 nan 8.360 nan 0.000 0.458 18 Q N 0.165 120.022 119.800 0.094 0.000 2.046 18 Q HA -0.134 4.226 4.340 0.034 0.000 0.200 18 Q C 2.449 178.506 176.000 0.094 0.000 0.975 18 Q CA 1.203 57.084 55.803 0.130 0.000 0.836 18 Q CB -0.036 28.846 28.738 0.240 0.000 0.896 18 Q HN 0.349 nan 8.270 nan 0.000 0.428 19 L N 0.574 121.841 121.223 0.074 0.000 2.079 19 L HA -0.235 4.125 4.340 0.034 0.000 0.210 19 L C 2.483 179.376 176.870 0.038 0.000 1.081 19 L CA 1.071 55.925 54.840 0.023 0.000 0.752 19 L CB -0.381 41.694 42.059 0.027 0.000 0.896 19 L HN 0.254 nan 8.230 nan 0.000 0.433 20 E N 1.106 121.335 120.200 0.049 0.000 2.023 20 E HA -0.207 4.164 4.350 0.034 0.000 0.196 20 E C 1.068 177.699 176.600 0.051 0.000 1.003 20 E CA 1.404 57.832 56.400 0.047 0.000 0.809 20 E CB -0.157 29.570 29.700 0.045 0.000 0.755 20 E HN 0.332 nan 8.360 nan 0.000 0.449 21 N N 1.418 120.151 118.700 0.055 0.000 3.303 21 N HA 0.025 4.786 4.740 0.034 0.000 0.304 21 N C -0.667 174.884 175.510 0.069 0.000 1.302 21 N CA 0.274 53.360 53.050 0.061 0.000 1.213 21 N CB 0.128 38.649 38.487 0.055 0.000 1.481 21 N HN 0.205 nan 8.380 nan 0.000 0.546 22 S N 0.066 115.809 115.700 0.072 0.000 2.600 22 S HA 0.253 4.743 4.470 0.034 0.000 0.265 22 S C -1.496 173.172 174.600 0.113 0.000 1.325 22 S CA -1.003 57.242 58.200 0.074 0.000 1.002 22 S CB 1.426 64.677 63.200 0.085 0.000 0.921 22 S HN 0.028 nan 8.310 nan 0.000 0.554 23 P HA -0.052 nan 4.420 nan 0.000 0.216 23 P C 1.428 178.863 177.300 0.226 0.000 1.150 23 P CA 1.326 64.514 63.100 0.147 0.000 0.843 23 P CB -0.118 31.616 31.700 0.057 0.000 0.787 24 S N -0.935 114.886 115.700 0.202 0.000 2.387 24 S HA -0.126 4.364 4.470 0.034 0.000 0.226 24 S C 2.012 176.773 174.600 0.268 0.000 1.026 24 S CA 0.968 59.324 58.200 0.261 0.000 0.972 24 S CB -0.557 62.852 63.200 0.347 0.000 0.814 24 S HN 0.037 nan 8.310 nan 0.000 0.477 25 R N 1.893 122.512 120.500 0.199 0.000 2.105 25 R HA 0.046 4.407 4.340 0.034 0.000 0.239 25 R C 1.801 178.194 176.300 0.155 0.000 1.135 25 R CA 1.307 57.496 56.100 0.148 0.000 0.967 25 R CB -0.185 30.176 30.300 0.102 0.000 0.861 25 R HN 0.273 nan 8.270 nan 0.000 0.442 26 R N -1.186 119.433 120.500 0.199 0.000 2.328 26 R HA -0.005 4.355 4.340 0.034 0.000 0.200 26 R C 0.477 176.797 176.300 0.034 0.000 0.983 26 R CA 0.517 56.688 56.100 0.118 0.000 1.062 26 R CB 0.090 30.462 30.300 0.119 0.000 0.956 26 R HN 0.259 nan 8.270 nan 0.000 0.479 27 F N -1.505 118.480 119.950 0.058 0.000 2.798 27 F HA 0.276 4.823 4.527 0.034 0.000 0.328 27 F C 1.338 177.173 175.800 0.059 0.000 1.098 27 F CA 0.147 58.182 58.000 0.058 0.000 1.172 27 F CB 1.815 40.858 39.000 0.072 0.000 1.072 27 F HN 0.131 nan 8.300 nan 0.000 0.555 28 G N 0.225 109.135 108.800 0.184 0.000 2.273 28 G HA2 -0.152 3.828 3.960 0.034 0.000 0.162 28 G HA3 -0.152 3.828 3.960 0.034 0.000 0.162 28 G C -0.425 174.542 174.900 0.110 0.000 1.006 28 G CA -0.301 44.870 45.100 0.118 0.000 0.704 28 G HN -0.019 nan 8.290 nan 0.000 0.487 29 V N 2.659 122.658 119.914 0.143 0.000 2.406 29 V HA 0.398 4.538 4.120 0.034 0.000 0.272 29 V C 0.108 176.228 176.094 0.043 0.000 1.043 29 V CA -0.942 61.420 62.300 0.104 0.000 0.915 29 V CB 1.319 33.249 31.823 0.179 0.000 0.988 29 V HN 0.240 nan 8.190 nan 0.000 0.466 30 D N 6.967 127.358 120.400 -0.014 0.000 2.400 30 D HA 0.115 4.776 4.640 0.034 0.000 0.238 30 D C -1.317 174.952 176.300 -0.051 0.000 1.157 30 D CA -1.499 52.483 54.000 -0.031 0.000 0.889 30 D CB 0.989 41.757 40.800 -0.054 0.000 1.199 30 D HN 0.240 nan 8.370 nan 0.000 0.436 31 P HA -0.187 nan 4.420 nan 0.000 0.217 31 P C 0.431 177.688 177.300 -0.072 0.000 1.162 31 P CA 1.544 64.629 63.100 -0.026 0.000 0.901 31 P CB 0.206 31.901 31.700 -0.008 0.000 0.793 32 D N -1.187 119.161 120.400 -0.087 0.000 2.117 32 D HA -0.158 4.502 4.640 0.034 0.000 0.198 32 D C 1.938 178.112 176.300 -0.210 0.000 0.982 32 D CA 1.127 55.058 54.000 -0.115 0.000 0.828 32 D CB -0.371 40.376 40.800 -0.090 0.000 0.967 32 D HN 0.088 nan 8.370 nan 0.000 0.464 33 K N 0.979 121.212 120.400 -0.279 0.000 2.002 33 K HA -0.156 4.184 4.320 0.034 0.000 0.209 33 K C 1.928 178.036 176.600 -0.821 0.000 1.048 33 K CA 1.253 57.217 56.287 -0.538 0.000 0.930 33 K CB -0.113 32.088 32.500 -0.498 0.000 0.714 33 K HN 0.120 nan 8.250 nan 0.000 0.438 34 E N -0.076 119.815 120.200 -0.516 0.000 2.070 34 E HA -0.238 4.132 4.350 0.034 0.000 0.197 34 E C 1.893 178.336 176.600 -0.262 0.000 1.004 34 E CA 1.454 57.649 56.400 -0.342 0.000 0.805 34 E CB -0.218 29.484 29.700 0.003 0.000 0.744 34 E HN 0.231 nan 8.360 nan 0.000 0.451 35 L N 0.982 122.104 121.223 -0.168 0.000 2.187 35 L HA -0.173 4.187 4.340 0.034 0.000 0.213 35 L C 2.346 179.141 176.870 -0.126 0.000 1.100 35 L CA 2.383 57.170 54.840 -0.088 0.000 0.765 35 L CB -0.580 41.441 42.059 -0.063 0.000 0.904 35 L HN 0.274 nan 8.230 nan 0.000 0.437 36 S N -2.420 113.141 115.700 -0.231 0.000 2.425 36 S HA -0.125 4.366 4.470 0.034 0.000 0.225 36 S C 2.027 176.537 174.600 -0.151 0.000 1.024 36 S CA 0.252 58.342 58.200 -0.183 0.000 0.951 36 S CB -0.762 62.317 63.200 -0.202 0.000 0.796 36 S HN 0.425 nan 8.310 nan 0.000 0.498 37 Y N 2.740 122.788 120.300 -0.420 0.000 2.151 37 Y HA -0.019 4.551 4.550 0.033 0.000 0.284 37 Y C 2.714 178.285 175.900 -0.548 0.000 1.166 37 Y CA 1.062 58.726 58.100 -0.727 0.000 1.163 37 Y CB -0.826 36.684 38.460 -1.584 0.000 0.974 37 Y HN 0.330 nan 8.280 nan 0.000 0.511 38 R N -0.221 120.176 120.500 -0.172 0.000 2.066 38 R HA -0.178 4.182 4.340 0.034 0.000 0.232 38 R C 2.242 178.509 176.300 -0.055 0.000 1.131 38 R CA 1.528 57.617 56.100 -0.017 0.000 0.955 38 R CB -0.500 29.869 30.300 0.114 0.000 0.851 38 R HN 0.436 nan 8.270 nan 0.000 0.432 39 Q N 0.666 120.443 119.800 -0.038 0.000 2.061 39 Q HA -0.240 4.120 4.340 0.034 0.000 0.204 39 Q C 2.240 178.220 176.000 -0.033 0.000 0.984 39 Q CA 1.689 57.478 55.803 -0.024 0.000 0.846 39 Q CB -0.065 28.658 28.738 -0.026 0.000 0.902 39 Q HN 0.436 nan 8.270 nan 0.000 0.421 40 Q N -0.086 119.685 119.800 -0.048 0.000 2.030 40 Q HA -0.200 4.160 4.340 0.034 0.000 0.204 40 Q C 2.179 178.149 176.000 -0.051 0.000 0.986 40 Q CA 1.463 57.238 55.803 -0.046 0.000 0.843 40 Q CB -0.287 28.420 28.738 -0.051 0.000 0.904 40 Q HN 0.414 nan 8.270 nan 0.000 0.420 41 A N 1.068 123.854 122.820 -0.056 0.000 1.902 41 A HA -0.146 4.195 4.320 0.034 0.000 0.217 41 A C 2.314 179.850 177.584 -0.080 0.000 1.181 41 A CA 1.651 53.665 52.037 -0.039 0.000 0.623 41 A CB -0.860 18.159 19.000 0.031 0.000 0.818 41 A HN 0.420 nan 8.150 nan 0.000 0.443 42 A N 0.286 123.032 122.820 -0.122 0.000 1.940 42 A HA -0.215 4.125 4.320 0.034 0.000 0.219 42 A C 1.944 179.462 177.584 -0.110 0.000 1.176 42 A CA 1.832 53.742 52.037 -0.212 0.000 0.631 42 A CB -0.629 18.201 19.000 -0.284 0.000 0.814 42 A HN 0.567 nan 8.150 nan 0.000 0.446 43 N N -0.119 118.578 118.700 -0.004 0.000 2.058 43 N HA -0.145 4.615 4.740 0.034 0.000 0.191 43 N C 1.618 177.127 175.510 -0.001 0.000 1.037 43 N CA 1.527 54.602 53.050 0.043 0.000 0.848 43 N CB -0.711 37.788 38.487 0.019 0.000 1.021 43 N HN 0.382 nan 8.380 nan 0.000 0.422 44 L N 1.622 122.827 121.223 -0.030 0.000 2.043 44 L HA -0.107 4.253 4.340 0.034 0.000 0.212 44 L C 2.074 178.919 176.870 -0.042 0.000 1.075 44 L CA 1.314 56.131 54.840 -0.039 0.000 0.752 44 L CB -0.807 41.224 42.059 -0.047 0.000 0.891 44 L HN 0.149 nan 8.230 nan 0.000 0.432 45 L N -1.250 119.936 121.223 -0.061 0.000 1.970 45 L HA -0.276 4.084 4.340 0.034 0.000 0.212 45 L C 2.655 179.496 176.870 -0.048 0.000 1.071 45 L CA 1.774 56.570 54.840 -0.074 0.000 0.751 45 L CB -0.739 41.244 42.059 -0.126 0.000 0.889 45 L HN 0.335 nan 8.230 nan 0.000 0.432 46 Q N 0.187 119.977 119.800 -0.016 0.000 2.112 46 Q HA -0.273 4.087 4.340 0.034 0.000 0.206 46 Q C 1.746 177.755 176.000 0.015 0.000 0.987 46 Q CA 2.238 58.069 55.803 0.047 0.000 0.858 46 Q CB -0.204 28.648 28.738 0.190 0.000 0.905 46 Q HN 0.412 nan 8.270 nan 0.000 0.420 47 D N -1.005 119.398 120.400 0.004 0.000 2.084 47 D HA -0.139 4.521 4.640 0.034 0.000 0.196 47 D C 1.787 178.079 176.300 -0.014 0.000 0.985 47 D CA 1.565 55.562 54.000 -0.005 0.000 0.826 47 D CB -0.094 40.699 40.800 -0.012 0.000 0.978 47 D HN 0.344 nan 8.370 nan 0.000 0.456 48 M N -0.236 119.351 119.600 -0.022 0.000 2.108 48 M HA -0.038 4.462 4.480 0.034 0.000 0.261 48 M C 2.367 178.644 176.300 -0.038 0.000 1.066 48 M CA 1.743 57.026 55.300 -0.029 0.000 1.107 48 M CB -0.581 31.999 32.600 -0.033 0.000 1.356 48 M HN 0.132 nan 8.290 nan 0.000 0.406 49 G N -0.254 108.523 108.800 -0.038 0.000 2.440 49 G HA2 -0.242 3.738 3.960 0.034 0.000 0.218 49 G HA3 -0.242 3.738 3.960 0.034 0.000 0.218 49 G C 1.404 176.283 174.900 -0.035 0.000 1.154 49 G CA 0.728 45.801 45.100 -0.044 0.000 0.767 49 G HN 0.481 nan 8.290 nan 0.000 0.552 50 Q N -0.218 119.569 119.800 -0.021 0.000 2.084 50 Q HA -0.020 4.340 4.340 0.034 0.000 0.202 50 Q C 2.835 178.829 176.000 -0.010 0.000 0.978 50 Q CA 1.069 56.864 55.803 -0.014 0.000 0.844 50 Q CB -0.103 28.632 28.738 -0.006 0.000 0.898 50 Q HN 0.418 nan 8.270 nan 0.000 0.426 51 R N 0.075 120.569 120.500 -0.010 0.000 2.148 51 R HA -0.041 4.320 4.340 0.034 0.000 0.227 51 R C 1.826 178.122 176.300 -0.007 0.000 1.103 51 R CA 0.783 56.884 56.100 0.002 0.000 0.983 51 R CB -0.102 30.204 30.300 0.009 0.000 0.874 51 R HN 0.243 nan 8.270 nan 0.000 0.451 52 L N 0.614 121.805 121.223 -0.054 0.000 2.591 52 L HA 0.074 4.435 4.340 0.034 0.000 0.228 52 L C 0.157 176.996 176.870 -0.052 0.000 1.133 52 L CA -0.149 54.618 54.840 -0.122 0.000 0.880 52 L CB -0.264 41.676 42.059 -0.199 0.000 1.033 52 L HN 0.215 nan 8.230 nan 0.000 0.450 53 N N 0.520 119.207 118.700 -0.023 0.000 2.756 53 N HA -0.154 4.607 4.740 0.034 0.000 0.248 53 N C -0.453 175.044 175.510 -0.022 0.000 1.062 53 N CA 0.828 53.872 53.050 -0.010 0.000 0.696 53 N CB -1.066 37.429 38.487 0.014 0.000 0.946 53 N HN 0.245 nan 8.380 nan 0.000 0.548 54 V N -2.189 117.702 119.914 -0.038 0.000 3.096 54 V HA 0.859 4.999 4.120 0.034 0.000 0.319 54 V C 1.021 177.083 176.094 -0.053 0.000 1.082 54 V CA -0.188 62.084 62.300 -0.046 0.000 1.022 54 V CB 1.633 33.422 31.823 -0.057 0.000 1.103 54 V HN 0.446 nan 8.190 nan 0.000 0.455 55 S N 0.631 116.291 115.700 -0.066 0.000 2.600 55 S HA 0.185 4.675 4.470 0.034 0.000 0.265 55 S C 0.835 175.382 174.600 -0.089 0.000 1.325 55 S CA 0.528 58.681 58.200 -0.079 0.000 1.002 55 S CB 1.098 64.241 63.200 -0.095 0.000 0.921 55 S HN 0.962 nan 8.310 nan 0.000 0.554 56 Q N 0.513 120.254 119.800 -0.098 0.000 2.170 56 Q HA -0.033 4.327 4.340 0.034 0.000 0.203 56 Q C 1.770 177.706 176.000 -0.106 0.000 0.976 56 Q CA 1.621 57.368 55.803 -0.092 0.000 0.858 56 Q CB -0.588 28.082 28.738 -0.112 0.000 0.907 56 Q HN 0.834 nan 8.270 nan 0.000 0.433 57 L N -0.573 120.567 121.223 -0.138 0.000 2.012 57 L HA -0.219 4.141 4.340 0.034 0.000 0.210 57 L C 1.925 178.697 176.870 -0.164 0.000 1.073 57 L CA 2.006 56.746 54.840 -0.167 0.000 0.748 57 L CB -0.576 41.335 42.059 -0.246 0.000 0.891 57 L HN 0.250 nan 8.230 nan 0.000 0.431 58 T N 0.329 114.792 114.554 -0.152 0.000 2.737 58 T HA -0.145 4.225 4.350 0.034 0.000 0.265 58 T C 1.887 176.495 174.700 -0.153 0.000 1.038 58 T CA 1.832 63.844 62.100 -0.147 0.000 1.144 58 T CB -0.292 68.507 68.868 -0.115 0.000 0.866 58 T HN 0.309 nan 8.240 nan 0.000 0.434 59 I N 1.766 122.263 120.570 -0.122 0.000 2.163 59 I HA -0.242 3.948 4.170 0.034 0.000 0.243 59 I C 2.430 178.454 176.117 -0.155 0.000 1.085 59 I CA 1.102 62.329 61.300 -0.122 0.000 1.347 59 I CB -0.634 37.318 38.000 -0.078 0.000 1.044 59 I HN 0.207 nan 8.210 nan 0.000 0.408 60 N N 0.888 119.514 118.700 -0.124 0.000 2.036 60 N HA -0.169 4.591 4.740 0.034 0.000 0.195 60 N C 1.856 177.262 175.510 -0.174 0.000 1.037 60 N CA 2.134 55.118 53.050 -0.110 0.000 0.855 60 N CB -0.992 37.471 38.487 -0.040 0.000 1.033 60 N HN 0.319 nan 8.380 nan 0.000 0.423 61 T N 1.389 115.811 114.554 -0.218 0.000 2.653 61 T HA -0.191 4.179 4.350 0.034 0.000 0.268 61 T C 1.949 176.230 174.700 -0.698 0.000 1.035 61 T CA 1.827 63.665 62.100 -0.437 0.000 1.154 61 T CB -0.519 68.087 68.868 -0.436 0.000 0.862 61 T HN 0.424 nan 8.240 nan 0.000 0.441 62 A N 1.066 123.604 122.820 -0.471 0.000 1.883 62 A HA -0.055 4.285 4.320 0.034 0.000 0.217 62 A C 2.317 179.752 177.584 -0.247 0.000 1.186 62 A CA 1.437 53.264 52.037 -0.350 0.000 0.624 62 A CB -0.834 18.049 19.000 -0.194 0.000 0.822 62 A HN 0.554 nan 8.150 nan 0.000 0.444 63 I N -0.410 120.022 120.570 -0.230 0.000 2.208 63 I HA -0.246 3.944 4.170 0.034 0.000 0.245 63 I C 2.332 178.379 176.117 -0.116 0.000 1.097 63 I CA 1.274 62.448 61.300 -0.209 0.000 1.363 63 I CB -0.411 37.446 38.000 -0.239 0.000 1.051 63 I HN 0.165 nan 8.210 nan 0.000 0.413 64 V N 0.162 120.024 119.914 -0.087 0.000 2.307 64 V HA -0.285 3.856 4.120 0.034 0.000 0.245 64 V C 2.352 178.464 176.094 0.030 0.000 1.045 64 V CA 1.728 64.031 62.300 0.004 0.000 1.024 64 V CB -0.771 31.023 31.823 -0.049 0.000 0.651 64 V HN 0.265 nan 8.190 nan 0.000 0.449 65 Y N -0.986 119.226 120.300 -0.147 0.000 2.114 65 Y HA -0.300 4.271 4.550 0.035 0.000 0.282 65 Y C 2.575 178.373 175.900 -0.170 0.000 1.165 65 Y CA 1.473 59.448 58.100 -0.207 0.000 1.148 65 Y CB -1.076 37.254 38.460 -0.216 0.000 0.972 65 Y HN 0.174 nan 8.280 nan 0.000 0.504 66 M N -0.439 119.167 119.600 0.010 0.000 2.065 66 M HA -0.255 4.246 4.480 0.034 0.000 0.259 66 M C 2.090 178.458 176.300 0.113 0.000 1.069 66 M CA 2.002 57.296 55.300 -0.010 0.000 1.110 66 M CB -0.890 31.671 32.600 -0.064 0.000 1.328 66 M HN 0.322 nan 8.290 nan 0.000 0.405 67 H N 0.196 119.328 119.070 0.104 0.000 2.290 67 H HA -0.111 4.465 4.556 0.033 0.000 0.298 67 H C 2.255 177.615 175.328 0.053 0.000 1.087 67 H CA 1.986 58.096 56.048 0.103 0.000 1.291 67 H CB -0.386 29.399 29.762 0.038 0.000 1.369 67 H HN 0.454 nan 8.280 nan 0.000 0.492 68 R N -0.422 120.138 120.500 0.101 0.000 2.081 68 R HA -0.138 4.222 4.340 0.034 0.000 0.235 68 R C 2.364 178.667 176.300 0.004 0.000 1.131 68 R CA 1.231 57.318 56.100 -0.021 0.000 0.960 68 R CB -0.539 29.449 30.300 -0.521 0.000 0.856 68 R HN 0.193 nan 8.270 nan 0.000 0.436 69 F N 0.631 120.437 119.950 -0.240 0.000 2.065 69 F HA -0.276 4.272 4.527 0.034 0.000 0.298 69 F C 1.464 177.025 175.800 -0.398 0.000 1.112 69 F CA 1.599 59.368 58.000 -0.385 0.000 1.212 69 F CB -0.274 38.373 39.000 -0.589 0.000 0.975 69 F HN -0.028 nan 8.300 nan 0.000 0.476 70 Y N -0.575 119.696 120.300 -0.048 0.000 2.578 70 Y HA -0.059 4.511 4.550 0.033 0.000 0.297 70 Y C 1.701 177.503 175.900 -0.164 0.000 1.176 70 Y CA 0.201 58.170 58.100 -0.219 0.000 1.315 70 Y CB -0.574 37.695 38.460 -0.318 0.000 1.031 70 Y HN 0.109 nan 8.280 nan 0.000 0.524 71 M N -1.116 118.461 119.600 -0.039 0.000 2.495 71 M HA 0.063 4.563 4.480 0.034 0.000 0.237 71 M C 0.973 177.248 176.300 -0.042 0.000 1.131 71 M CA 0.654 55.883 55.300 -0.119 0.000 1.032 71 M CB 0.056 32.428 32.600 -0.380 0.000 1.513 71 M HN 0.247 nan 8.290 nan 0.000 0.488 72 I N -1.551 118.953 120.570 -0.110 0.000 4.197 72 I HA 0.130 4.320 4.170 0.034 0.000 0.307 72 I C 0.720 176.692 176.117 -0.241 0.000 1.236 72 I CA 0.526 61.744 61.300 -0.138 0.000 1.321 72 I CB -0.258 37.653 38.000 -0.148 0.000 1.309 72 I HN 0.119 nan 8.210 nan 0.000 0.450 73 Q N 1.150 120.672 119.800 -0.463 0.000 2.241 73 Q HA 0.415 4.775 4.340 0.034 0.000 0.262 73 Q C -0.055 175.864 176.000 -0.135 0.000 1.014 73 Q CA -0.213 55.360 55.803 -0.383 0.000 0.885 73 Q CB 2.603 30.823 28.738 -0.864 0.000 1.311 73 Q HN 0.145 nan 8.270 nan 0.000 0.461 74 S N -0.130 115.542 115.700 -0.046 0.000 2.509 74 S HA 0.357 4.847 4.470 0.034 0.000 0.297 74 S C 0.418 175.089 174.600 0.118 0.000 1.118 74 S CA -0.511 57.683 58.200 -0.010 0.000 1.074 74 S CB 0.349 63.392 63.200 -0.262 0.000 1.038 74 S HN 0.453 nan 8.310 nan 0.000 0.498 75 F N 2.411 122.493 119.950 0.221 0.000 2.287 75 F HA -0.079 4.468 4.527 0.033 0.000 0.301 75 F C 2.865 178.658 175.800 -0.011 0.000 1.069 75 F CA 1.722 59.772 58.000 0.083 0.000 1.372 75 F CB -0.802 38.128 39.000 -0.117 0.000 1.056 75 F HN 0.837 nan 8.300 nan 0.000 0.523 76 T N -2.519 112.094 114.554 0.099 0.000 3.035 76 T HA -0.118 4.252 4.350 0.034 0.000 0.268 76 T C 1.951 176.571 174.700 -0.134 0.000 1.109 76 T CA 1.006 63.102 62.100 -0.007 0.000 1.119 76 T CB -0.101 68.780 68.868 0.022 0.000 0.900 76 T HN 0.165 nan 8.240 nan 0.000 0.503 77 R N -0.081 120.271 120.500 -0.246 0.000 2.195 77 R HA 0.389 4.749 4.340 0.034 0.000 0.197 77 R C -0.640 175.297 176.300 -0.604 0.000 0.990 77 R CA 0.244 56.053 56.100 -0.486 0.000 1.048 77 R CB 0.221 30.111 30.300 -0.684 0.000 0.997 77 R HN 0.428 nan 8.270 nan 0.000 0.502 78 F N 1.917 121.895 119.950 0.048 0.000 2.513 78 F HA 0.473 5.020 4.527 0.034 0.000 0.358 78 F C -2.220 173.698 175.800 0.197 0.000 1.118 78 F CA -3.078 54.992 58.000 0.117 0.000 1.037 78 F CB 1.748 40.858 39.000 0.183 0.000 1.276 78 F HN -0.112 nan 8.300 nan 0.000 0.446 79 P HA 0.130 nan 4.420 nan 0.000 0.271 79 P C 1.072 178.505 177.300 0.222 0.000 1.216 79 P CA 0.118 63.314 63.100 0.160 0.000 0.771 79 P CB 1.143 32.867 31.700 0.040 0.000 0.864 80 G N 3.143 112.085 108.800 0.236 0.000 2.475 80 G HA2 -0.306 3.674 3.960 0.034 0.000 0.220 80 G HA3 -0.306 3.674 3.960 0.034 0.000 0.220 80 G C 1.275 176.226 174.900 0.086 0.000 1.125 80 G CA 0.588 45.829 45.100 0.235 0.000 0.755 80 G HN 0.427 nan 8.290 nan 0.000 0.565 81 N N 0.468 119.179 118.700 0.020 0.000 2.364 81 N HA -0.028 4.732 4.740 0.034 0.000 0.183 81 N C 2.273 177.785 175.510 0.002 0.000 1.022 81 N CA 1.092 54.135 53.050 -0.012 0.000 0.883 81 N CB -0.001 38.462 38.487 -0.040 0.000 0.965 81 N HN 0.272 nan 8.380 nan 0.000 0.438 82 S N -0.905 114.811 115.700 0.028 0.000 2.468 82 S HA 0.116 4.607 4.470 0.034 0.000 0.226 82 S C 2.012 176.594 174.600 -0.030 0.000 1.051 82 S CA -0.049 58.161 58.200 0.016 0.000 0.943 82 S CB 0.337 63.568 63.200 0.051 0.000 0.810 82 S HN 0.035 nan 8.310 nan 0.000 0.509 83 V N 2.206 122.096 119.914 -0.040 0.000 2.548 83 V HA -0.044 4.097 4.120 0.034 0.000 0.249 83 V C 2.575 178.566 176.094 -0.172 0.000 1.055 83 V CA 1.517 63.696 62.300 -0.202 0.000 1.065 83 V CB -0.991 30.653 31.823 -0.299 0.000 0.681 83 V HN 0.497 nan 8.190 nan 0.000 0.462 84 A N 0.737 123.514 122.820 -0.072 0.000 1.873 84 A HA -0.062 4.278 4.320 0.034 0.000 0.215 84 A C 0.512 178.061 177.584 -0.058 0.000 1.186 84 A CA 1.753 53.751 52.037 -0.065 0.000 0.616 84 A CB -1.812 17.164 19.000 -0.039 0.000 0.823 84 A HN 0.528 nan 8.150 nan 0.000 0.442 85 P HA -0.133 nan 4.420 nan 0.000 0.215 85 P C 1.699 179.000 177.300 0.000 0.000 1.153 85 P CA 2.019 65.104 63.100 -0.025 0.000 0.853 85 P CB -0.136 31.544 31.700 -0.033 0.000 0.788 86 A N -0.088 122.709 122.820 -0.038 0.000 1.933 86 A HA -0.084 4.257 4.320 0.034 0.000 0.218 86 A C 2.316 179.907 177.584 0.013 0.000 1.175 86 A CA 2.039 54.074 52.037 -0.005 0.000 0.628 86 A CB -1.551 17.390 19.000 -0.099 0.000 0.814 86 A HN 0.204 nan 8.150 nan 0.000 0.444 87 A N -0.862 121.917 122.820 -0.068 0.000 1.929 87 A HA 0.079 4.419 4.320 0.034 0.000 0.216 87 A C 2.079 179.680 177.584 0.029 0.000 1.176 87 A CA 1.548 53.562 52.037 -0.039 0.000 0.628 87 A CB -0.452 18.491 19.000 -0.095 0.000 0.816 87 A HN 0.561 nan 8.150 nan 0.000 0.444 88 L N -1.733 119.497 121.223 0.010 0.000 2.109 88 L HA 0.034 4.395 4.340 0.034 0.000 0.207 88 L C 2.106 179.010 176.870 0.056 0.000 1.086 88 L CA 1.705 56.547 54.840 0.003 0.000 0.760 88 L CB -0.735 41.317 42.059 -0.012 0.000 0.910 88 L HN 0.418 nan 8.230 nan 0.000 0.437 89 F N -0.539 119.378 119.950 -0.054 0.000 2.161 89 F HA -0.242 4.305 4.527 0.033 0.000 0.300 89 F C 2.089 177.876 175.800 -0.021 0.000 1.089 89 F CA 1.832 59.807 58.000 -0.042 0.000 1.282 89 F CB -0.450 38.522 39.000 -0.047 0.000 1.010 89 F HN 0.183 nan 8.300 nan 0.000 0.485 90 L N 0.691 121.846 121.223 -0.114 0.000 2.023 90 L HA 0.055 4.415 4.340 0.034 0.000 0.205 90 L C 2.569 179.414 176.870 -0.041 0.000 1.073 90 L CA 2.086 56.827 54.840 -0.165 0.000 0.745 90 L CB -1.529 40.491 42.059 -0.065 0.000 0.900 90 L HN 0.130 nan 8.230 nan 0.000 0.435 91 A N -0.312 122.545 122.820 0.062 0.000 1.917 91 A HA -0.232 4.108 4.320 0.034 0.000 0.219 91 A C 2.447 179.992 177.584 -0.065 0.000 1.182 91 A CA 2.267 54.300 52.037 -0.008 0.000 0.633 91 A CB -1.301 17.603 19.000 -0.160 0.000 0.819 91 A HN 0.604 nan 8.150 nan 0.000 0.448 92 A N -0.146 122.621 122.820 -0.089 0.000 1.902 92 A HA -0.175 4.165 4.320 0.034 0.000 0.217 92 A C 2.114 179.635 177.584 -0.105 0.000 1.181 92 A CA 1.801 53.784 52.037 -0.090 0.000 0.623 92 A CB -0.445 18.514 19.000 -0.068 0.000 0.818 92 A HN 0.593 nan 8.150 nan 0.000 0.443 93 K N -0.397 119.899 120.400 -0.174 0.000 2.026 93 K HA -0.060 4.280 4.320 0.034 0.000 0.208 93 K C 1.827 178.381 176.600 -0.077 0.000 1.048 93 K CA 1.394 57.589 56.287 -0.153 0.000 0.929 93 K CB -0.541 31.811 32.500 -0.246 0.000 0.713 93 K HN 0.278 nan 8.250 nan 0.000 0.439 94 V N 2.247 122.132 119.914 -0.048 0.000 2.469 94 V HA -0.186 3.954 4.120 0.034 0.000 0.251 94 V C 1.800 177.903 176.094 0.015 0.000 1.064 94 V CA 1.714 64.023 62.300 0.015 0.000 1.066 94 V CB -0.349 31.533 31.823 0.099 0.000 0.667 94 V HN 0.300 nan 8.190 nan 0.000 0.461 95 E N -0.642 119.549 120.200 -0.016 0.000 2.474 95 E HA 0.206 4.576 4.350 0.034 0.000 0.195 95 E C 1.686 178.266 176.600 -0.033 0.000 1.039 95 E CA 0.796 57.179 56.400 -0.027 0.000 0.881 95 E CB 0.589 30.245 29.700 -0.073 0.000 0.970 95 E HN 0.636 nan 8.360 nan 0.000 0.486 96 G N 1.772 110.555 108.800 -0.028 0.000 2.159 96 G HA2 -0.271 3.709 3.960 0.034 0.000 0.227 96 G HA3 -0.271 3.709 3.960 0.034 0.000 0.227 96 G C 0.328 175.212 174.900 -0.025 0.000 0.986 96 G CA -0.119 44.967 45.100 -0.022 0.000 0.651 96 G HN 0.291 nan 8.290 nan 0.000 0.523 97 Q N 0.445 120.224 119.800 -0.035 0.000 2.628 97 Q HA 0.257 4.618 4.340 0.034 0.000 0.397 97 Q C -2.706 173.278 176.000 -0.026 0.000 0.916 97 Q CA -1.741 54.045 55.803 -0.028 0.000 1.071 97 Q CB 1.585 30.301 28.738 -0.037 0.000 1.367 97 Q HN 0.297 nan 8.270 nan 0.000 0.404 98 P HA -0.027 nan 4.420 nan 0.000 0.265 98 P C -0.448 176.871 177.300 0.032 0.000 1.193 98 P CA 0.201 63.287 63.100 -0.023 0.000 0.765 98 P CB 0.694 32.385 31.700 -0.015 0.000 0.823 99 K N 2.793 123.234 120.400 0.068 0.000 2.207 99 K HA 0.347 4.687 4.320 0.034 0.000 0.255 99 K C 0.224 176.971 176.600 0.244 0.000 0.941 99 K CA -0.801 55.562 56.287 0.127 0.000 0.825 99 K CB 1.862 34.388 32.500 0.044 0.000 1.119 99 K HN 0.356 nan 8.250 nan 0.000 0.430 100 K N 1.553 122.103 120.400 0.250 0.000 2.319 100 K HA 0.022 4.363 4.320 0.034 0.000 0.265 100 K C 1.367 178.092 176.600 0.208 0.000 1.000 100 K CA -0.349 56.085 56.287 0.244 0.000 0.943 100 K CB 0.521 33.127 32.500 0.177 0.000 0.950 100 K HN 0.287 nan 8.250 nan 0.000 0.485 101 L N 2.759 124.046 121.223 0.107 0.000 2.046 101 L HA -0.174 4.186 4.340 0.034 0.000 0.208 101 L C 1.857 178.663 176.870 -0.108 0.000 1.077 101 L CA 1.870 56.570 54.840 -0.234 0.000 0.747 101 L CB -0.373 41.497 42.059 -0.316 0.000 0.896 101 L HN 0.669 nan 8.230 nan 0.000 0.432 102 E N -1.279 118.941 120.200 0.034 0.000 2.085 102 E HA -0.313 4.058 4.350 0.034 0.000 0.194 102 E C 2.081 178.773 176.600 0.152 0.000 0.994 102 E CA 1.578 58.049 56.400 0.118 0.000 0.801 102 E CB -0.366 29.416 29.700 0.137 0.000 0.743 102 E HN 0.734 nan 8.360 nan 0.000 0.453 103 H N 0.046 119.136 119.070 0.033 0.000 2.353 103 H HA -0.096 4.480 4.556 0.033 0.000 0.300 103 H C 2.156 177.505 175.328 0.035 0.000 1.090 103 H CA 1.046 57.117 56.048 0.039 0.000 1.327 103 H CB 0.304 30.095 29.762 0.047 0.000 1.383 103 H HN -0.026 nan 8.280 nan 0.000 0.508 104 V N 1.123 121.067 119.914 0.050 0.000 2.427 104 V HA -0.247 3.893 4.120 0.034 0.000 0.248 104 V C 2.510 178.600 176.094 -0.007 0.000 1.051 104 V CA 1.560 63.841 62.300 -0.032 0.000 1.048 104 V CB -0.330 31.480 31.823 -0.020 0.000 0.666 104 V HN 0.449 nan 8.190 nan 0.000 0.456 105 I N -0.587 119.981 120.570 -0.003 0.000 2.252 105 I HA -0.234 3.957 4.170 0.034 0.000 0.245 105 I C 2.552 178.742 176.117 0.122 0.000 1.102 105 I CA 1.463 62.781 61.300 0.030 0.000 1.385 105 I CB -0.344 37.651 38.000 -0.009 0.000 1.064 105 I HN 0.253 nan 8.210 nan 0.000 0.414 106 K N 0.447 120.935 120.400 0.145 0.000 2.020 106 K HA -0.190 4.151 4.320 0.034 0.000 0.212 106 K C 2.023 178.723 176.600 0.167 0.000 1.050 106 K CA 1.607 57.985 56.287 0.151 0.000 0.929 106 K CB -0.211 32.377 32.500 0.146 0.000 0.714 106 K HN 0.099 nan 8.250 nan 0.000 0.443 107 V N 0.842 120.836 119.914 0.134 0.000 2.358 107 V HA -0.240 3.901 4.120 0.034 0.000 0.246 107 V C 2.226 178.365 176.094 0.076 0.000 1.047 107 V CA 1.913 64.268 62.300 0.091 0.000 1.035 107 V CB -0.599 31.240 31.823 0.027 0.000 0.658 107 V HN 0.415 nan 8.190 nan 0.000 0.452 108 A N -0.373 122.488 122.820 0.069 0.000 1.908 108 A HA -0.340 4.000 4.320 0.034 0.000 0.218 108 A C 2.093 179.737 177.584 0.099 0.000 1.181 108 A CA 2.539 54.610 52.037 0.055 0.000 0.627 108 A CB -0.883 18.143 19.000 0.042 0.000 0.818 108 A HN 0.771 nan 8.150 nan 0.000 0.445 109 H N -1.171 117.947 119.070 0.081 0.000 2.326 109 H HA -0.093 4.483 4.556 0.034 0.000 0.301 109 H C 2.323 177.733 175.328 0.137 0.000 1.081 109 H CA 2.374 58.513 56.048 0.150 0.000 1.334 109 H CB -0.247 29.590 29.762 0.125 0.000 1.385 109 H HN 0.387 nan 8.280 nan 0.000 0.504 110 T N -1.071 113.594 114.554 0.185 0.000 2.777 110 T HA -0.168 4.203 4.350 0.034 0.000 0.266 110 T C 2.313 177.015 174.700 0.003 0.000 1.040 110 T CA 1.474 63.639 62.100 0.108 0.000 1.141 110 T CB -0.916 68.025 68.868 0.122 0.000 0.868 110 T HN 0.578 nan 8.240 nan 0.000 0.444 111 C N 0.693 119.990 119.300 -0.005 0.000 2.413 111 C HA 0.041 4.521 4.460 0.034 0.000 0.277 111 C C 2.521 177.436 174.990 -0.125 0.000 1.265 111 C CA 0.665 59.654 59.018 -0.048 0.000 1.752 111 C CB -1.207 26.512 27.740 -0.036 0.000 1.998 111 C HN 0.562 nan 8.230 nan 0.000 0.489 112 L N -1.409 119.692 121.223 -0.203 0.000 2.554 112 L HA 0.127 4.488 4.340 0.034 0.000 0.225 112 L C 0.433 176.817 176.870 -0.809 0.000 1.104 112 L CA 0.805 55.377 54.840 -0.447 0.000 0.866 112 L CB -0.169 41.612 42.059 -0.463 0.000 1.047 112 L HN 0.518 nan 8.230 nan 0.000 0.468 113 H N -1.383 117.543 119.070 -0.239 0.000 2.696 113 H HA 0.179 4.756 4.556 0.034 0.000 0.221 113 H C -2.051 173.184 175.328 -0.155 0.000 1.399 113 H CA -1.202 54.703 56.048 -0.238 0.000 1.408 113 H CB 0.680 30.196 29.762 -0.411 0.000 1.853 113 H HN -0.065 nan 8.280 nan 0.000 0.546 114 P HA -0.161 nan 4.420 nan 0.000 0.223 114 P C 1.472 178.795 177.300 0.039 0.000 1.144 114 P CA 1.238 64.345 63.100 0.012 0.000 0.783 114 P CB 0.581 32.277 31.700 -0.005 0.000 0.771 115 Q N -0.112 119.715 119.800 0.045 0.000 2.141 115 Q HA 0.057 4.417 4.340 0.034 0.000 0.194 115 Q C 0.764 176.811 176.000 0.077 0.000 0.975 115 Q CA 0.708 56.541 55.803 0.051 0.000 0.834 115 Q CB -0.935 27.826 28.738 0.039 0.000 0.916 115 Q HN 0.398 nan 8.270 nan 0.000 0.484 116 E N 1.893 122.149 120.200 0.093 0.000 2.521 116 E HA 0.035 4.405 4.350 0.034 0.000 0.270 116 E C -0.225 176.504 176.600 0.216 0.000 1.082 116 E CA 0.274 56.751 56.400 0.127 0.000 0.997 116 E CB 0.304 30.062 29.700 0.097 0.000 0.990 116 E HN 0.199 nan 8.360 nan 0.000 0.458 117 S N 1.504 117.292 115.700 0.146 0.000 2.565 117 S HA 0.361 4.851 4.470 0.034 0.000 0.290 117 S C -0.317 174.260 174.600 -0.037 0.000 1.150 117 S CA -1.073 57.172 58.200 0.074 0.000 1.058 117 S CB 1.152 64.362 63.200 0.016 0.000 1.032 117 S HN 0.406 nan 8.310 nan 0.000 0.510 118 L N 2.989 124.114 121.223 -0.163 0.000 2.499 118 L HA 0.348 4.709 4.340 0.034 0.000 0.273 118 L C -2.208 174.516 176.870 -0.244 0.000 1.195 118 L CA -0.879 53.730 54.840 -0.385 0.000 0.882 118 L CB -0.621 41.274 42.059 -0.273 0.000 1.133 118 L HN 0.529 nan 8.230 nan 0.000 0.483 119 P HA 0.059 nan 4.420 nan 0.000 0.278 119 P C -1.306 175.885 177.300 -0.182 0.000 1.270 119 P CA -0.186 62.837 63.100 -0.128 0.000 0.800 119 P CB 0.329 32.010 31.700 -0.032 0.000 1.142 120 D N -0.519 119.798 120.400 -0.139 0.000 2.316 120 D HA 0.050 4.711 4.640 0.034 0.000 0.245 120 D C 1.320 177.460 176.300 -0.267 0.000 1.171 120 D CA 0.214 54.106 54.000 -0.181 0.000 0.856 120 D CB 0.400 41.139 40.800 -0.101 0.000 1.090 120 D HN 0.374 nan 8.370 nan 0.000 0.476 121 T N 1.052 115.299 114.554 -0.511 0.000 2.755 121 T HA -0.322 4.048 4.350 0.034 0.000 0.266 121 T C 1.544 176.157 174.700 -0.144 0.000 1.041 121 T CA 1.205 62.894 62.100 -0.684 0.000 1.147 121 T CB -0.040 68.520 68.868 -0.513 0.000 0.847 121 T HN 0.358 nan 8.240 nan 0.000 0.478 122 R N 1.261 121.702 120.500 -0.100 0.000 2.148 122 R HA 0.150 4.511 4.340 0.034 0.000 0.223 122 R C 1.352 177.664 176.300 0.020 0.000 1.088 122 R CA 0.532 56.619 56.100 -0.021 0.000 0.985 122 R CB -0.286 29.993 30.300 -0.035 0.000 0.880 122 R HN 0.346 nan 8.270 nan 0.000 0.451 123 S N 1.076 116.788 115.700 0.020 0.000 2.566 123 S HA -0.059 4.431 4.470 0.034 0.000 0.280 123 S C 1.065 175.711 174.600 0.076 0.000 1.343 123 S CA -0.087 58.139 58.200 0.043 0.000 1.036 123 S CB 0.941 64.166 63.200 0.041 0.000 0.866 123 S HN 0.268 nan 8.310 nan 0.000 0.526 124 E N 1.075 121.301 120.200 0.045 0.000 2.152 124 E HA -0.090 4.280 4.350 0.034 0.000 0.192 124 E C 2.305 178.924 176.600 0.032 0.000 0.983 124 E CA 0.771 57.191 56.400 0.034 0.000 0.818 124 E CB -0.180 29.530 29.700 0.016 0.000 0.758 124 E HN 0.718 nan 8.360 nan 0.000 0.467 125 A N 1.174 124.016 122.820 0.038 0.000 1.869 125 A HA -0.278 4.062 4.320 0.034 0.000 0.218 125 A C 2.071 179.681 177.584 0.044 0.000 1.203 125 A CA 1.910 53.967 52.037 0.032 0.000 0.638 125 A CB -1.091 17.929 19.000 0.033 0.000 0.831 125 A HN 0.469 nan 8.150 nan 0.000 0.450 126 Y N 0.433 120.707 120.300 -0.042 0.000 2.114 126 Y HA -0.179 4.391 4.550 0.033 0.000 0.284 126 Y C 2.070 177.946 175.900 -0.040 0.000 1.143 126 Y CA 1.923 59.993 58.100 -0.050 0.000 1.135 126 Y CB -0.369 38.054 38.460 -0.062 0.000 0.980 126 Y HN 0.215 nan 8.280 nan 0.000 0.499 127 L N 0.138 121.361 121.223 -0.000 0.000 2.081 127 L HA -0.278 4.082 4.340 0.034 0.000 0.212 127 L C 2.463 179.235 176.870 -0.164 0.000 1.080 127 L CA 1.968 56.751 54.840 -0.094 0.000 0.754 127 L CB -0.611 41.462 42.059 0.024 0.000 0.893 127 L HN 0.333 nan 8.230 nan 0.000 0.433 128 Q N 0.362 120.093 119.800 -0.114 0.000 2.187 128 Q HA -0.192 4.168 4.340 0.034 0.000 0.199 128 Q C 2.139 178.058 176.000 -0.136 0.000 0.957 128 Q CA 1.244 56.989 55.803 -0.097 0.000 0.857 128 Q CB 0.009 28.717 28.738 -0.051 0.000 0.929 128 Q HN 0.641 nan 8.270 nan 0.000 0.453 129 Q N -1.330 118.356 119.800 -0.190 0.000 2.369 129 Q HA -0.032 4.328 4.340 0.034 0.000 0.206 129 Q C 1.617 177.458 176.000 -0.265 0.000 0.963 129 Q CA 1.229 56.918 55.803 -0.190 0.000 0.894 129 Q CB -0.014 28.637 28.738 -0.144 0.000 0.965 129 Q HN 0.204 nan 8.270 nan 0.000 0.475 130 V N 1.188 120.874 119.914 -0.380 0.000 2.323 130 V HA -0.202 3.939 4.120 0.034 0.000 0.244 130 V C 2.394 178.364 176.094 -0.206 0.000 1.041 130 V CA 1.544 63.637 62.300 -0.346 0.000 1.025 130 V CB -0.450 31.136 31.823 -0.395 0.000 0.656 130 V HN 0.313 nan 8.190 nan 0.000 0.451 131 Q N -0.024 119.683 119.800 -0.156 0.000 2.096 131 Q HA -0.222 4.139 4.340 0.034 0.000 0.204 131 Q C 2.046 178.000 176.000 -0.077 0.000 0.982 131 Q CA 1.731 57.478 55.803 -0.092 0.000 0.850 131 Q CB -0.647 28.053 28.738 -0.064 0.000 0.901 131 Q HN 0.611 nan 8.270 nan 0.000 0.422 132 D N 0.494 120.843 120.400 -0.085 0.000 2.104 132 D HA -0.141 4.519 4.640 0.034 0.000 0.194 132 D C 2.044 178.305 176.300 -0.064 0.000 0.994 132 D CA 0.608 54.574 54.000 -0.057 0.000 0.830 132 D CB -0.281 40.489 40.800 -0.050 0.000 0.959 132 D HN 0.169 nan 8.370 nan 0.000 0.452 133 L N 0.349 121.507 121.223 -0.110 0.000 2.017 133 L HA -0.163 4.197 4.340 0.034 0.000 0.208 133 L C 2.296 179.110 176.870 -0.093 0.000 1.073 133 L CA 0.943 55.708 54.840 -0.126 0.000 0.745 133 L CB -0.087 41.840 42.059 -0.220 0.000 0.894 133 L HN -0.117 nan 8.230 nan 0.000 0.432 134 V N 0.179 120.037 119.914 -0.094 0.000 2.407 134 V HA -0.327 3.813 4.120 0.034 0.000 0.248 134 V C 2.348 178.442 176.094 -0.000 0.000 1.055 134 V CA 2.094 64.381 62.300 -0.022 0.000 1.049 134 V CB -0.358 31.451 31.823 -0.023 0.000 0.662 134 V HN 0.405 nan 8.190 nan 0.000 0.455 135 I N -1.023 119.538 120.570 -0.014 0.000 2.226 135 I HA -0.231 3.959 4.170 0.034 0.000 0.245 135 I C 2.250 178.363 176.117 -0.007 0.000 1.100 135 I CA 1.241 62.543 61.300 0.002 0.000 1.374 135 I CB -0.206 37.801 38.000 0.011 0.000 1.057 135 I HN 0.273 nan 8.210 nan 0.000 0.413 136 L N 0.503 121.710 121.223 -0.027 0.000 2.156 136 L HA -0.160 4.200 4.340 0.034 0.000 0.208 136 L C 2.401 179.193 176.870 -0.129 0.000 1.095 136 L CA 1.664 56.459 54.840 -0.075 0.000 0.770 136 L CB -0.800 41.208 42.059 -0.085 0.000 0.914 136 L HN 0.250 nan 8.230 nan 0.000 0.439 137 E N -1.471 118.688 120.200 -0.068 0.000 2.118 137 E HA -0.237 4.133 4.350 0.034 0.000 0.195 137 E C 2.206 178.742 176.600 -0.107 0.000 0.992 137 E CA 1.350 57.714 56.400 -0.061 0.000 0.804 137 E CB 0.058 29.811 29.700 0.089 0.000 0.741 137 E HN 0.448 nan 8.360 nan 0.000 0.458 138 S N 0.041 115.707 115.700 -0.058 0.000 2.355 138 S HA -0.090 4.401 4.470 0.034 0.000 0.222 138 S C 1.981 176.523 174.600 -0.096 0.000 1.031 138 S CA 0.933 59.102 58.200 -0.051 0.000 0.993 138 S CB -0.176 63.030 63.200 0.011 0.000 0.859 138 S HN 0.301 nan 8.310 nan 0.000 0.453 139 I N 1.195 121.717 120.570 -0.080 0.000 2.286 139 I HA -0.166 4.024 4.170 0.034 0.000 0.248 139 I C 2.048 178.106 176.117 -0.099 0.000 1.115 139 I CA 1.054 62.307 61.300 -0.078 0.000 1.392 139 I CB -0.373 37.587 38.000 -0.067 0.000 1.065 139 I HN 0.323 nan 8.210 nan 0.000 0.418 140 I N 0.514 120.979 120.570 -0.174 0.000 2.179 140 I HA -0.312 3.879 4.170 0.034 0.000 0.242 140 I C 2.527 178.452 176.117 -0.321 0.000 1.088 140 I CA 1.515 62.689 61.300 -0.210 0.000 1.357 140 I CB -0.327 37.432 38.000 -0.402 0.000 1.051 140 I HN 0.204 nan 8.210 nan 0.000 0.409 141 L N 0.145 121.100 121.223 -0.447 0.000 2.012 141 L HA -0.291 4.069 4.340 0.034 0.000 0.210 141 L C 2.764 179.110 176.870 -0.873 0.000 1.073 141 L CA 1.715 56.062 54.840 -0.822 0.000 0.748 141 L CB -0.617 40.841 42.059 -1.002 0.000 0.891 141 L HN 0.336 nan 8.230 nan 0.000 0.431 142 Q N -0.917 118.592 119.800 -0.486 0.000 2.050 142 Q HA -0.194 4.166 4.340 0.034 0.000 0.202 142 Q C 2.128 178.061 176.000 -0.113 0.000 0.980 142 Q CA 2.105 57.799 55.803 -0.183 0.000 0.840 142 Q CB -0.391 28.334 28.738 -0.021 0.000 0.898 142 Q HN 0.468 nan 8.270 nan 0.000 0.424 143 T N 1.577 116.054 114.554 -0.128 0.000 2.759 143 T HA -0.111 4.259 4.350 0.034 0.000 0.269 143 T C 1.577 176.286 174.700 0.015 0.000 1.042 143 T CA 0.942 62.985 62.100 -0.095 0.000 1.140 143 T CB -0.107 68.626 68.868 -0.226 0.000 0.864 143 T HN 0.198 nan 8.240 nan 0.000 0.455 144 L N 0.488 121.647 121.223 -0.107 0.000 2.599 144 L HA 0.244 4.604 4.340 0.034 0.000 0.230 144 L C 1.809 178.748 176.870 0.114 0.000 1.141 144 L CA 0.128 54.910 54.840 -0.096 0.000 0.877 144 L CB -0.684 41.120 42.059 -0.424 0.000 1.009 144 L HN 0.442 nan 8.230 nan 0.000 0.447 145 G N -0.086 108.774 108.800 0.099 0.000 2.258 145 G HA2 -0.358 3.622 3.960 0.034 0.000 0.274 145 G HA3 -0.358 3.622 3.960 0.034 0.000 0.274 145 G C 0.416 175.465 174.900 0.248 0.000 1.021 145 G CA 0.229 45.447 45.100 0.196 0.000 0.798 145 G HN 0.386 nan 8.290 nan 0.000 0.507 146 F N -1.538 118.405 119.950 -0.012 0.000 3.034 146 F HA -0.186 4.362 4.527 0.034 0.000 0.286 146 F C 0.961 176.738 175.800 -0.038 0.000 0.804 146 F CA 1.710 59.682 58.000 -0.046 0.000 1.161 146 F CB -1.222 37.763 39.000 -0.024 0.000 1.317 146 F HN 0.618 nan 8.300 nan 0.000 0.453 147 E N 1.246 121.481 120.200 0.058 0.000 2.042 147 E HA 0.438 4.808 4.350 0.034 0.000 0.260 147 E C 0.426 176.992 176.600 -0.056 0.000 0.975 147 E CA -0.288 56.148 56.400 0.059 0.000 0.799 147 E CB 0.105 29.905 29.700 0.167 0.000 1.131 147 E HN 0.551 nan 8.360 nan 0.000 0.423 148 L N 2.744 123.955 121.223 -0.019 0.000 2.693 148 L HA 0.226 4.586 4.340 0.034 0.000 0.235 148 L C 0.326 177.299 176.870 0.172 0.000 1.127 148 L CA -0.204 54.647 54.840 0.018 0.000 0.914 148 L CB 0.681 42.721 42.059 -0.031 0.000 1.193 148 L HN 0.278 nan 8.230 nan 0.000 0.502 149 T N 2.873 117.486 114.554 0.098 0.000 2.723 149 T HA 0.398 4.768 4.350 0.034 0.000 0.297 149 T C 0.136 174.854 174.700 0.031 0.000 0.925 149 T CA -0.047 62.095 62.100 0.071 0.000 1.030 149 T CB 1.108 70.006 68.868 0.050 0.000 0.905 149 T HN -0.108 nan 8.240 nan 0.000 0.502 150 I N 2.757 123.317 120.570 -0.017 0.000 2.498 150 I HA 0.281 4.471 4.170 0.034 0.000 0.301 150 I C 0.485 176.439 176.117 -0.272 0.000 0.984 150 I CA -1.139 60.118 61.300 -0.071 0.000 1.204 150 I CB 1.555 39.539 38.000 -0.027 0.000 1.362 150 I HN 0.522 nan 8.210 nan 0.000 0.471 151 D N 5.263 125.587 120.400 -0.127 0.000 2.374 151 D HA 0.054 4.714 4.640 0.034 0.000 0.240 151 D C 0.039 176.311 176.300 -0.046 0.000 1.229 151 D CA -0.178 53.759 54.000 -0.106 0.000 0.895 151 D CB 0.167 40.997 40.800 0.050 0.000 1.046 151 D HN 0.224 nan 8.370 nan 0.000 0.498 152 H N 4.926 124.074 119.070 0.131 0.000 3.091 152 H HA 0.067 4.644 4.556 0.034 0.000 0.289 152 H C -1.560 173.890 175.328 0.204 0.000 0.995 152 H CA -1.376 54.743 56.048 0.119 0.000 1.461 152 H CB 0.507 30.321 29.762 0.086 0.000 1.510 152 H HN 0.411 nan 8.280 nan 0.000 0.546 153 P HA -0.082 nan 4.420 nan 0.000 0.224 153 P C 1.437 178.899 177.300 0.270 0.000 1.157 153 P CA 0.840 64.079 63.100 0.231 0.000 0.799 153 P CB 0.293 32.087 31.700 0.156 0.000 0.809 154 H N 0.033 119.180 119.070 0.128 0.000 2.290 154 H HA -0.139 4.436 4.556 0.032 0.000 0.298 154 H C 2.076 177.430 175.328 0.045 0.000 1.087 154 H CA 2.616 58.683 56.048 0.031 0.000 1.291 154 H CB -0.894 28.825 29.762 -0.071 0.000 1.369 154 H HN -0.045 nan 8.280 nan 0.000 0.492 155 T N -0.245 114.318 114.554 0.015 0.000 2.665 155 T HA -0.256 4.114 4.350 0.034 0.000 0.268 155 T C 1.828 176.482 174.700 -0.077 0.000 1.035 155 T CA 1.868 63.918 62.100 -0.084 0.000 1.151 155 T CB -0.484 68.382 68.868 -0.003 0.000 0.862 155 T HN 0.573 nan 8.240 nan 0.000 0.438 156 H N 0.134 119.215 119.070 0.018 0.000 2.321 156 H HA -0.095 4.481 4.556 0.033 0.000 0.295 156 H C 2.449 177.806 175.328 0.048 0.000 1.102 156 H CA 2.004 58.083 56.048 0.051 0.000 1.266 156 H CB -0.614 29.201 29.762 0.088 0.000 1.363 156 H HN 0.327 nan 8.280 nan 0.000 0.492 157 V N 0.659 120.669 119.914 0.161 0.000 2.295 157 V HA -0.206 3.934 4.120 0.034 0.000 0.246 157 V C 2.868 179.034 176.094 0.120 0.000 1.049 157 V CA 1.339 63.733 62.300 0.157 0.000 1.024 157 V CB -0.769 31.186 31.823 0.219 0.000 0.648 157 V HN 0.167 nan 8.190 nan 0.000 0.447 158 V N 0.011 119.905 119.914 -0.033 0.000 2.252 158 V HA -0.341 3.800 4.120 0.034 0.000 0.249 158 V C 2.485 178.593 176.094 0.023 0.000 1.056 158 V CA 2.299 64.597 62.300 -0.003 0.000 1.022 158 V CB -0.788 30.908 31.823 -0.212 0.000 0.641 158 V HN 0.534 nan 8.190 nan 0.000 0.445 159 K N -1.023 119.377 120.400 0.000 0.000 2.209 159 K HA -0.149 4.191 4.320 0.034 0.000 0.204 159 K C 2.120 178.744 176.600 0.040 0.000 1.048 159 K CA 1.604 57.899 56.287 0.014 0.000 0.940 159 K CB -0.380 32.118 32.500 -0.003 0.000 0.729 159 K HN 0.504 nan 8.250 nan 0.000 0.451 160 C N 0.409 119.749 119.300 0.066 0.000 2.467 160 C HA -0.044 4.437 4.460 0.034 0.000 0.279 160 C C 2.966 177.914 174.990 -0.071 0.000 1.347 160 C CA 1.202 60.256 59.018 0.061 0.000 1.748 160 C CB -0.813 27.015 27.740 0.146 0.000 1.977 160 C HN 0.612 nan 8.230 nan 0.000 0.501 161 T N -0.804 113.707 114.554 -0.072 0.000 2.857 161 T HA -0.179 4.192 4.350 0.034 0.000 0.266 161 T C 1.639 176.266 174.700 -0.121 0.000 1.048 161 T CA 1.185 63.189 62.100 -0.160 0.000 1.139 161 T CB -0.423 68.355 68.868 -0.151 0.000 0.874 161 T HN 0.612 nan 8.240 nan 0.000 0.455 162 Q N 0.321 120.091 119.800 -0.050 0.000 2.124 162 Q HA 0.067 4.427 4.340 0.034 0.000 0.202 162 Q C 2.097 178.070 176.000 -0.045 0.000 0.977 162 Q CA 1.012 56.795 55.803 -0.033 0.000 0.850 162 Q CB -0.340 28.395 28.738 -0.005 0.000 0.901 162 Q HN 0.399 nan 8.270 nan 0.000 0.429 163 L N 0.516 121.711 121.223 -0.046 0.000 2.622 163 L HA -0.045 4.316 4.340 0.034 0.000 0.233 163 L C 1.112 177.919 176.870 -0.105 0.000 1.156 163 L CA 0.718 55.529 54.840 -0.048 0.000 0.866 163 L CB 0.465 42.531 42.059 0.011 0.000 0.980 163 L HN 0.104 nan 8.230 nan 0.000 0.448 164 V N -4.520 115.307 119.914 -0.145 0.000 3.172 164 V HA 0.377 4.517 4.120 0.034 0.000 0.343 164 V C 0.735 176.772 176.094 -0.094 0.000 1.429 164 V CA -0.724 61.473 62.300 -0.172 0.000 1.149 164 V CB -0.558 31.042 31.823 -0.371 0.000 1.106 164 V HN 0.322 nan 8.190 nan 0.000 0.526 165 R N 0.984 121.450 120.500 -0.057 0.000 3.109 165 R HA -0.179 4.181 4.340 0.034 0.000 0.241 165 R C 0.674 176.989 176.300 0.026 0.000 0.882 165 R CA 0.718 56.818 56.100 -0.000 0.000 0.604 165 R CB -1.584 28.741 30.300 0.042 0.000 1.040 165 R HN 1.039 nan 8.270 nan 0.000 0.480 166 A N 0.852 123.594 122.820 -0.131 0.000 2.351 166 A HA 0.368 4.708 4.320 0.034 0.000 0.257 166 A C 0.834 178.353 177.584 -0.107 0.000 1.087 166 A CA 0.143 51.987 52.037 -0.321 0.000 0.798 166 A CB 0.976 19.675 19.000 -0.501 0.000 1.033 166 A HN 0.439 nan 8.150 nan 0.000 0.488 167 S N 0.329 116.012 115.700 -0.028 0.000 2.572 167 S HA 0.037 4.527 4.470 0.034 0.000 0.267 167 S C 1.325 175.905 174.600 -0.034 0.000 1.361 167 S CA 0.225 58.485 58.200 0.099 0.000 1.009 167 S CB 0.284 63.648 63.200 0.272 0.000 0.888 167 S HN 0.641 nan 8.310 nan 0.000 0.553 168 K N 1.049 121.449 120.400 -0.000 0.000 2.032 168 K HA -0.156 4.185 4.320 0.034 0.000 0.209 168 K C 1.683 178.247 176.600 -0.060 0.000 1.048 168 K CA 1.951 58.223 56.287 -0.024 0.000 0.927 168 K CB -0.481 32.026 32.500 0.012 0.000 0.712 168 K HN 0.735 nan 8.250 nan 0.000 0.441 169 D N 1.164 121.550 120.400 -0.024 0.000 2.117 169 D HA -0.169 4.491 4.640 0.034 0.000 0.197 169 D C 1.817 178.065 176.300 -0.087 0.000 0.987 169 D CA 0.695 54.678 54.000 -0.028 0.000 0.829 169 D CB -0.030 40.780 40.800 0.017 0.000 0.961 169 D HN 0.008 nan 8.370 nan 0.000 0.460 170 L N 0.040 121.187 121.223 -0.127 0.000 2.131 170 L HA 0.060 4.421 4.340 0.034 0.000 0.210 170 L C 2.046 178.708 176.870 -0.348 0.000 1.092 170 L CA 1.917 56.599 54.840 -0.264 0.000 0.759 170 L CB -0.744 40.968 42.059 -0.577 0.000 0.903 170 L HN 0.084 nan 8.230 nan 0.000 0.435 171 A N -1.494 121.090 122.820 -0.394 0.000 1.898 171 A HA -0.119 4.221 4.320 0.034 0.000 0.214 171 A C 2.121 179.134 177.584 -0.952 0.000 1.183 171 A CA 0.990 52.625 52.037 -0.670 0.000 0.622 171 A CB -0.411 18.239 19.000 -0.584 0.000 0.824 171 A HN 0.526 nan 8.150 nan 0.000 0.444 172 Q N -0.213 119.294 119.800 -0.489 0.000 2.061 172 Q HA -0.160 4.200 4.340 0.034 0.000 0.204 172 Q C 2.174 178.120 176.000 -0.091 0.000 0.984 172 Q CA 2.159 57.836 55.803 -0.210 0.000 0.846 172 Q CB -1.008 27.711 28.738 -0.033 0.000 0.902 172 Q HN 0.643 nan 8.270 nan 0.000 0.421 173 T N 1.107 115.592 114.554 -0.114 0.000 2.746 173 T HA -0.103 4.268 4.350 0.034 0.000 0.267 173 T C 2.193 176.911 174.700 0.030 0.000 1.039 173 T CA 1.464 63.535 62.100 -0.047 0.000 1.142 173 T CB -0.171 68.671 68.868 -0.043 0.000 0.866 173 T HN 0.233 nan 8.240 nan 0.000 0.444 174 S N 0.506 116.156 115.700 -0.084 0.000 2.359 174 S HA -0.129 4.361 4.470 0.034 0.000 0.224 174 S C 1.839 176.555 174.600 0.194 0.000 1.035 174 S CA 1.204 59.402 58.200 -0.003 0.000 1.018 174 S CB -0.510 62.614 63.200 -0.125 0.000 0.876 174 S HN 0.484 nan 8.310 nan 0.000 0.448 175 Y N 0.546 120.931 120.300 0.141 0.000 2.224 175 Y HA -0.057 4.511 4.550 0.030 0.000 0.289 175 Y C 2.078 178.078 175.900 0.167 0.000 1.146 175 Y CA -0.059 58.156 58.100 0.191 0.000 1.182 175 Y CB -1.275 37.323 38.460 0.229 0.000 0.983 175 Y HN 0.338 nan 8.280 nan 0.000 0.524 176 F N 0.087 120.134 119.950 0.160 0.000 2.075 176 F HA -0.267 4.282 4.527 0.036 0.000 0.297 176 F C 2.176 177.980 175.800 0.007 0.000 1.113 176 F CA 1.510 59.537 58.000 0.045 0.000 1.218 176 F CB -0.257 38.735 39.000 -0.015 0.000 0.984 176 F HN -0.128 nan 8.300 nan 0.000 0.472 177 M N 1.055 120.772 119.600 0.195 0.000 2.073 177 M HA -0.238 4.262 4.480 0.034 0.000 0.258 177 M C 2.579 178.888 176.300 0.014 0.000 1.070 177 M CA 1.839 57.172 55.300 0.054 0.000 1.103 177 M CB -2.243 30.431 32.600 0.124 0.000 1.321 177 M HN 0.376 nan 8.290 nan 0.000 0.405 178 A N 0.331 123.218 122.820 0.112 0.000 1.869 178 A HA -0.211 4.129 4.320 0.034 0.000 0.218 178 A C 2.381 180.011 177.584 0.076 0.000 1.203 178 A CA 2.925 55.046 52.037 0.140 0.000 0.638 178 A CB -1.404 17.733 19.000 0.228 0.000 0.831 178 A HN 0.552 nan 8.150 nan 0.000 0.450 179 T N 0.373 114.941 114.554 0.023 0.000 2.746 179 T HA -0.126 4.244 4.350 0.034 0.000 0.267 179 T C 1.825 176.486 174.700 -0.064 0.000 1.039 179 T CA 1.321 63.414 62.100 -0.011 0.000 1.142 179 T CB -0.443 68.375 68.868 -0.083 0.000 0.866 179 T HN 0.517 nan 8.240 nan 0.000 0.444 180 N N 1.270 119.802 118.700 -0.280 0.000 2.244 180 N HA -0.095 4.666 4.740 0.034 0.000 0.183 180 N C 2.296 177.725 175.510 -0.134 0.000 1.016 180 N CA 1.457 54.314 53.050 -0.323 0.000 0.866 180 N CB -0.239 37.912 38.487 -0.559 0.000 0.980 180 N HN 0.531 nan 8.380 nan 0.000 0.430 181 S N 1.124 116.769 115.700 -0.093 0.000 2.368 181 S HA -0.112 4.379 4.470 0.034 0.000 0.225 181 S C 2.053 176.628 174.600 -0.041 0.000 1.030 181 S CA 0.589 58.723 58.200 -0.110 0.000 0.999 181 S CB -0.531 62.671 63.200 0.004 0.000 0.844 181 S HN 0.105 nan 8.310 nan 0.000 0.459 182 L N 1.893 123.160 121.223 0.072 0.000 2.012 182 L HA -0.030 4.330 4.340 0.034 0.000 0.210 182 L C 2.350 179.309 176.870 0.149 0.000 1.073 182 L CA 1.991 56.904 54.840 0.121 0.000 0.748 182 L CB -1.285 40.848 42.059 0.124 0.000 0.891 182 L HN 0.385 nan 8.230 nan 0.000 0.431 183 H N -1.611 117.452 119.070 -0.013 0.000 2.389 183 H HA 0.018 4.595 4.556 0.035 0.000 0.299 183 H C 1.960 177.278 175.328 -0.017 0.000 1.081 183 H CA 1.696 57.731 56.048 -0.022 0.000 1.345 183 H CB -0.017 29.696 29.762 -0.080 0.000 1.393 183 H HN 0.276 nan 8.280 nan 0.000 0.520 184 L N -0.742 120.514 121.223 0.056 0.000 2.575 184 L HA 0.177 4.538 4.340 0.034 0.000 0.228 184 L C 0.733 177.541 176.870 -0.104 0.000 1.075 184 L CA 0.347 55.165 54.840 -0.036 0.000 0.867 184 L CB 0.431 42.432 42.059 -0.097 0.000 1.097 184 L HN 0.217 nan 8.230 nan 0.000 0.485 185 T N -4.454 109.987 114.554 -0.187 0.000 2.926 185 T HA 0.281 4.651 4.350 0.034 0.000 0.289 185 T C 0.643 175.215 174.700 -0.214 0.000 1.054 185 T CA -0.031 61.881 62.100 -0.313 0.000 1.015 185 T CB 1.741 70.052 68.868 -0.929 0.000 1.167 185 T HN 0.041 nan 8.240 nan 0.000 0.526 186 T N -0.639 113.829 114.554 -0.143 0.000 3.244 186 T HA 0.225 4.595 4.350 0.034 0.000 0.254 186 T C 0.951 175.684 174.700 0.056 0.000 1.024 186 T CA -0.514 61.471 62.100 -0.191 0.000 0.920 186 T CB -0.834 67.966 68.868 -0.114 0.000 1.042 186 T HN 0.426 nan 8.240 nan 0.000 0.572 187 F N 3.110 123.062 119.950 0.002 0.000 2.147 187 F HA -0.134 4.413 4.527 0.033 0.000 0.301 187 F C 2.738 178.612 175.800 0.124 0.000 1.084 187 F CA 1.016 59.117 58.000 0.168 0.000 1.268 187 F CB -1.231 37.905 39.000 0.226 0.000 1.009 187 F HN 0.521 nan 8.300 nan 0.000 0.486 188 S N -0.515 115.314 115.700 0.215 0.000 2.522 188 S HA -0.029 4.462 4.470 0.034 0.000 0.227 188 S C 1.689 176.330 174.600 0.067 0.000 0.986 188 S CA 0.409 58.704 58.200 0.158 0.000 0.929 188 S CB -0.601 62.648 63.200 0.082 0.000 0.769 188 S HN 0.429 nan 8.310 nan 0.000 0.529 189 L N -0.146 121.079 121.223 0.003 0.000 2.592 189 L HA 0.286 4.646 4.340 0.034 0.000 0.227 189 L C 2.455 179.415 176.870 0.149 0.000 1.127 189 L CA 0.336 55.190 54.840 0.023 0.000 0.884 189 L CB -0.118 41.907 42.059 -0.056 0.000 1.065 189 L HN 0.386 nan 8.230 nan 0.000 0.457 190 Q N -1.566 118.263 119.800 0.048 0.000 2.404 190 Q HA 0.173 4.534 4.340 0.034 0.000 0.262 190 Q C -0.713 175.002 176.000 -0.475 0.000 0.846 190 Q CA 0.226 55.840 55.803 -0.314 0.000 0.978 190 Q CB 1.156 29.369 28.738 -0.875 0.000 1.156 190 Q HN 0.257 nan 8.270 nan 0.000 0.548 191 Y N 0.164 120.614 120.300 0.250 0.000 2.512 191 Y HA 0.290 4.861 4.550 0.034 0.000 0.348 191 Y C 0.241 176.198 175.900 0.096 0.000 0.990 191 Y CA -1.471 56.664 58.100 0.059 0.000 1.033 191 Y CB 1.145 39.560 38.460 -0.075 0.000 1.259 191 Y HN -0.126 nan 8.280 nan 0.000 0.461 192 T N -0.995 113.573 114.554 0.023 0.000 2.900 192 T HA 0.107 4.477 4.350 0.034 0.000 0.307 192 T C -2.071 172.644 174.700 0.024 0.000 1.065 192 T CA -1.333 60.738 62.100 -0.049 0.000 1.105 192 T CB 1.019 69.797 68.868 -0.150 0.000 0.979 192 T HN 0.375 nan 8.240 nan 0.000 0.544 193 P HA -0.036 nan 4.420 nan 0.000 0.216 193 P C -1.481 175.660 177.300 -0.265 0.000 1.153 193 P CA 1.121 64.105 63.100 -0.194 0.000 0.858 193 P CB -1.179 30.249 31.700 -0.454 0.000 0.789 194 P HA -0.143 nan 4.420 nan 0.000 0.215 194 P C 1.698 179.035 177.300 0.061 0.000 1.157 194 P CA 1.212 64.324 63.100 0.019 0.000 0.874 194 P CB -0.516 31.239 31.700 0.092 0.000 0.790 195 V N -0.539 119.384 119.914 0.015 0.000 2.307 195 V HA -0.196 3.944 4.120 0.034 0.000 0.245 195 V C 2.518 178.604 176.094 -0.013 0.000 1.045 195 V CA 1.658 63.947 62.300 -0.018 0.000 1.024 195 V CB -1.276 30.509 31.823 -0.063 0.000 0.651 195 V HN -0.056 nan 8.190 nan 0.000 0.449 196 V N 0.459 120.393 119.914 0.034 0.000 2.317 196 V HA -0.354 3.787 4.120 0.034 0.000 0.251 196 V C 2.710 178.882 176.094 0.129 0.000 1.065 196 V CA 2.344 64.700 62.300 0.093 0.000 1.049 196 V CB -1.138 30.795 31.823 0.184 0.000 0.651 196 V HN 0.591 nan 8.190 nan 0.000 0.450 197 A N -1.418 121.487 122.820 0.141 0.000 1.933 197 A HA -0.249 4.091 4.320 0.034 0.000 0.218 197 A C 2.346 180.074 177.584 0.240 0.000 1.175 197 A CA 2.100 54.254 52.037 0.195 0.000 0.628 197 A CB -0.995 18.137 19.000 0.219 0.000 0.814 197 A HN 0.618 nan 8.150 nan 0.000 0.444 198 C N -1.393 118.054 119.300 0.244 0.000 2.432 198 C HA -0.077 4.403 4.460 0.034 0.000 0.277 198 C C 2.686 177.850 174.990 0.290 0.000 1.249 198 C CA 0.980 60.219 59.018 0.370 0.000 1.725 198 C CB -1.338 26.488 27.740 0.143 0.000 2.028 198 C HN 0.464 nan 8.230 nan 0.000 0.477 199 V N 0.345 120.319 119.914 0.099 0.000 2.250 199 V HA -0.352 3.788 4.120 0.034 0.000 0.250 199 V C 2.489 178.708 176.094 0.208 0.000 1.060 199 V CA 2.560 64.910 62.300 0.084 0.000 1.030 199 V CB -0.908 30.907 31.823 -0.013 0.000 0.643 199 V HN 0.707 nan 8.190 nan 0.000 0.445 200 C N -0.733 118.691 119.300 0.207 0.000 2.435 200 C HA -0.057 4.424 4.460 0.034 0.000 0.279 200 C C 2.542 177.635 174.990 0.171 0.000 1.321 200 C CA 0.675 59.808 59.018 0.192 0.000 1.752 200 C CB -0.981 26.870 27.740 0.185 0.000 1.959 200 C HN 0.531 nan 8.230 nan 0.000 0.500 201 I N -0.383 120.306 120.570 0.199 0.000 2.333 201 I HA -0.148 4.043 4.170 0.034 0.000 0.246 201 I C 2.557 178.779 176.117 0.174 0.000 1.106 201 I CA 1.394 62.749 61.300 0.092 0.000 1.411 201 I CB -0.564 37.410 38.000 -0.043 0.000 1.082 201 I HN 0.398 nan 8.210 nan 0.000 0.420 202 H N 1.127 120.381 119.070 0.307 0.000 2.265 202 H HA -0.265 4.311 4.556 0.034 0.000 0.295 202 H C 1.944 177.394 175.328 0.203 0.000 1.084 202 H CA 2.263 58.506 56.048 0.325 0.000 1.261 202 H CB -0.212 29.698 29.762 0.247 0.000 1.360 202 H HN 0.175 nan 8.280 nan 0.000 0.487 203 L N 0.214 121.573 121.223 0.227 0.000 2.131 203 L HA -0.004 4.356 4.340 0.034 0.000 0.210 203 L C 2.348 179.307 176.870 0.148 0.000 1.092 203 L CA 1.892 56.832 54.840 0.167 0.000 0.759 203 L CB -1.116 41.053 42.059 0.185 0.000 0.903 203 L HN 0.384 nan 8.230 nan 0.000 0.435 204 A N -1.262 121.624 122.820 0.110 0.000 1.898 204 A HA -0.203 4.137 4.320 0.034 0.000 0.216 204 A C 2.384 180.023 177.584 0.092 0.000 1.181 204 A CA 1.664 53.752 52.037 0.085 0.000 0.620 204 A CB -1.427 17.571 19.000 -0.004 0.000 0.819 204 A HN 0.616 nan 8.150 nan 0.000 0.442 205 C N -0.433 118.874 119.300 0.011 0.000 2.413 205 C HA -0.101 4.379 4.460 0.034 0.000 0.276 205 C C 2.729 177.790 174.990 0.118 0.000 1.236 205 C CA 1.305 60.340 59.018 0.029 0.000 1.735 205 C CB -1.023 26.714 27.740 -0.006 0.000 2.031 205 C HN 0.600 nan 8.230 nan 0.000 0.474 206 K N -0.470 119.972 120.400 0.069 0.000 2.032 206 K HA -0.225 4.115 4.320 0.034 0.000 0.209 206 K C 2.148 178.853 176.600 0.176 0.000 1.048 206 K CA 1.780 58.123 56.287 0.092 0.000 0.927 206 K CB -0.397 32.142 32.500 0.065 0.000 0.712 206 K HN 0.752 nan 8.250 nan 0.000 0.441 207 W N 1.512 122.837 121.300 0.042 0.000 2.381 207 W HA -0.093 4.584 4.660 0.028 0.000 0.301 207 W C 1.167 177.717 176.519 0.053 0.000 1.205 207 W CA 1.291 58.672 57.345 0.059 0.000 1.285 207 W CB -0.013 29.486 29.460 0.065 0.000 1.133 207 W HN -0.055 nan 8.180 nan 0.000 0.521 208 S N 1.123 116.961 115.700 0.230 0.000 2.593 208 S HA -0.111 4.379 4.470 0.034 0.000 0.217 208 S C 0.403 175.066 174.600 0.106 0.000 0.966 208 S CA 0.472 58.758 58.200 0.144 0.000 0.914 208 S CB -0.695 62.636 63.200 0.218 0.000 0.776 208 S HN 0.367 nan 8.310 nan 0.000 0.523 209 N N 1.423 120.173 118.700 0.083 0.000 2.705 209 N HA -0.179 4.581 4.740 0.034 0.000 0.255 209 N C -0.981 174.610 175.510 0.136 0.000 1.008 209 N CA 0.421 53.513 53.050 0.069 0.000 0.742 209 N CB -1.218 37.261 38.487 -0.013 0.000 0.906 209 N HN 0.615 nan 8.380 nan 0.000 0.541 210 W N 1.295 122.586 121.300 -0.014 0.000 2.478 210 W HA 0.473 5.150 4.660 0.027 0.000 0.318 210 W C -0.691 175.832 176.519 0.006 0.000 1.062 210 W CA -0.706 56.630 57.345 -0.016 0.000 1.210 210 W CB 0.696 30.139 29.460 -0.028 0.000 1.325 210 W HN 0.201 nan 8.180 nan 0.000 0.496 211 E N 6.038 126.391 120.200 0.255 0.000 2.113 211 E HA 0.249 4.619 4.350 0.034 0.000 0.273 211 E C -0.097 176.727 176.600 0.372 0.000 0.924 211 E CA -0.739 55.824 56.400 0.272 0.000 0.764 211 E CB 1.975 31.739 29.700 0.107 0.000 1.104 211 E HN 0.166 nan 8.360 nan 0.000 0.406 212 I N 5.798 126.628 120.570 0.433 0.000 2.396 212 I HA 0.111 4.301 4.170 0.034 0.000 0.289 212 I C -1.599 174.687 176.117 0.282 0.000 1.056 212 I CA -2.011 59.503 61.300 0.357 0.000 1.365 212 I CB -0.010 38.151 38.000 0.268 0.000 1.407 212 I HN 0.323 nan 8.210 nan 0.000 0.509 213 P HA 0.087 nan 4.420 nan 0.000 0.271 213 P C -0.159 177.204 177.300 0.104 0.000 1.216 213 P CA -0.198 62.970 63.100 0.114 0.000 0.776 213 P CB 0.917 32.654 31.700 0.062 0.000 0.881 214 V N 0.952 120.901 119.914 0.059 0.000 3.139 214 V HA 0.109 4.249 4.120 0.034 0.000 0.307 214 V C 0.733 176.808 176.094 -0.032 0.000 1.095 214 V CA -0.287 61.997 62.300 -0.027 0.000 1.160 214 V CB -0.283 31.481 31.823 -0.098 0.000 1.003 214 V HN 0.623 nan 8.190 nan 0.000 0.489 215 S N 1.887 117.551 115.700 -0.060 0.000 2.592 215 S HA 0.084 4.574 4.470 0.034 0.000 0.256 215 S C 1.661 176.252 174.600 -0.014 0.000 1.369 215 S CA 0.340 58.532 58.200 -0.013 0.000 0.984 215 S CB 0.753 63.981 63.200 0.047 0.000 0.919 215 S HN 1.229 nan 8.310 nan 0.000 0.576 216 T N -0.495 114.062 114.554 0.006 0.000 2.962 216 T HA -0.092 4.279 4.350 0.034 0.000 0.270 216 T C 0.736 175.434 174.700 -0.004 0.000 1.088 216 T CA 1.188 63.290 62.100 0.002 0.000 1.127 216 T CB -0.223 68.652 68.868 0.012 0.000 0.883 216 T HN 0.445 nan 8.240 nan 0.000 0.493 217 D N 1.666 122.064 120.400 -0.002 0.000 2.165 217 D HA 0.256 4.917 4.640 0.034 0.000 0.213 217 D C 1.919 178.191 176.300 -0.046 0.000 0.983 217 D CA 1.575 55.565 54.000 -0.017 0.000 0.881 217 D CB -0.457 40.336 40.800 -0.012 0.000 1.028 217 D HN 0.594 nan 8.370 nan 0.000 0.457 218 G N -0.439 108.312 108.800 -0.081 0.000 3.732 218 G HA2 -0.111 3.869 3.960 0.034 0.000 0.220 218 G HA3 -0.111 3.869 3.960 0.034 0.000 0.220 218 G C 0.051 174.793 174.900 -0.264 0.000 0.903 218 G CA -0.535 44.477 45.100 -0.147 0.000 0.896 218 G HN 0.082 nan 8.290 nan 0.000 0.685 219 K N 1.647 121.935 120.400 -0.187 0.000 2.322 219 K HA 0.348 4.688 4.320 0.034 0.000 0.283 219 K C -0.090 176.320 176.600 -0.316 0.000 1.042 219 K CA -0.486 55.677 56.287 -0.206 0.000 0.958 219 K CB 0.399 32.864 32.500 -0.059 0.000 0.984 219 K HN 0.305 nan 8.250 nan 0.000 0.473 220 H N 3.208 122.037 119.070 -0.402 0.000 2.629 220 H HA -0.063 4.513 4.556 0.033 0.000 0.357 220 H C 1.230 176.109 175.328 -0.749 0.000 1.121 220 H CA -0.023 55.533 56.048 -0.821 0.000 1.406 220 H CB 0.580 29.279 29.762 -1.772 0.000 1.456 220 H HN 0.872 nan 8.280 nan 0.000 0.579 221 W N 2.960 124.025 121.300 -0.392 0.000 2.308 221 W HA -0.237 4.446 4.660 0.038 0.000 0.301 221 W C 1.306 177.856 176.519 0.051 0.000 1.220 221 W CA 1.115 58.376 57.345 -0.140 0.000 1.240 221 W CB -1.243 28.190 29.460 -0.044 0.000 1.142 221 W HN 0.731 nan 8.180 nan 0.000 0.521 222 W N 1.736 122.738 121.300 -0.497 0.000 2.465 222 W HA 0.037 4.716 4.660 0.032 0.000 0.268 222 W C 1.683 178.176 176.519 -0.043 0.000 1.242 222 W CA 1.401 58.468 57.345 -0.463 0.000 1.248 222 W CB -1.471 27.405 29.460 -0.973 0.000 1.118 222 W HN -0.030 nan 8.180 nan 0.000 0.587 223 E N 0.053 120.220 120.200 -0.055 0.000 2.265 223 E HA -0.217 4.153 4.350 0.034 0.000 0.196 223 E C 1.297 177.926 176.600 0.048 0.000 0.996 223 E CA 1.182 57.599 56.400 0.028 0.000 0.832 223 E CB -0.516 29.118 29.700 -0.110 0.000 0.756 223 E HN 0.431 nan 8.360 nan 0.000 0.491 224 Y N -0.650 119.681 120.300 0.052 0.000 2.578 224 Y HA -0.073 4.498 4.550 0.035 0.000 0.297 224 Y C 1.716 177.690 175.900 0.123 0.000 1.176 224 Y CA 0.278 58.430 58.100 0.088 0.000 1.315 224 Y CB 0.330 38.856 38.460 0.111 0.000 1.031 224 Y HN -0.074 nan 8.280 nan 0.000 0.524 225 V N -1.936 118.147 119.914 0.282 0.000 2.948 225 V HA 0.108 4.248 4.120 0.034 0.000 0.234 225 V C -0.003 176.193 176.094 0.170 0.000 1.205 225 V CA 0.481 62.929 62.300 0.247 0.000 1.234 225 V CB 0.685 32.699 31.823 0.318 0.000 1.020 225 V HN 0.068 nan 8.190 nan 0.000 0.491 226 D N -0.327 120.160 120.400 0.145 0.000 2.478 226 D HA 0.437 5.097 4.640 0.034 0.000 0.240 226 D C 0.817 177.158 176.300 0.068 0.000 1.364 226 D CA 0.457 54.508 54.000 0.085 0.000 0.987 226 D CB 2.157 42.992 40.800 0.059 0.000 1.328 226 D HN 0.105 nan 8.370 nan 0.000 0.584 227 A N 2.660 125.506 122.820 0.043 0.000 2.009 227 A HA -0.228 4.112 4.320 0.034 0.000 0.222 227 A C 1.886 179.488 177.584 0.030 0.000 1.175 227 A CA 2.561 54.617 52.037 0.031 0.000 0.651 227 A CB -0.751 18.253 19.000 0.007 0.000 0.815 227 A HN 0.645 nan 8.150 nan 0.000 0.459 228 T N -2.881 111.677 114.554 0.007 0.000 3.160 228 T HA 0.249 4.620 4.350 0.034 0.000 0.257 228 T C 0.291 174.961 174.700 -0.050 0.000 1.147 228 T CA 0.490 62.579 62.100 -0.018 0.000 1.064 228 T CB -0.600 68.249 68.868 -0.031 0.000 0.949 228 T HN 0.039 nan 8.240 nan 0.000 0.526 229 V N 3.492 123.380 119.914 -0.043 0.000 2.385 229 V HA 0.448 4.588 4.120 0.034 0.000 0.269 229 V C 0.700 176.653 176.094 -0.234 0.000 1.043 229 V CA -0.599 61.592 62.300 -0.181 0.000 0.906 229 V CB 0.533 32.221 31.823 -0.225 0.000 0.995 229 V HN 0.668 nan 8.190 nan 0.000 0.467 230 T N 2.712 117.079 114.554 -0.311 0.000 2.824 230 T HA 0.421 4.791 4.350 0.034 0.000 0.280 230 T C 0.888 175.261 174.700 -0.544 0.000 0.995 230 T CA -0.632 61.300 62.100 -0.280 0.000 1.009 230 T CB 1.614 70.391 68.868 -0.153 0.000 0.955 230 T HN 0.330 nan 8.240 nan 0.000 0.452 231 L N 2.252 123.117 121.223 -0.597 0.000 2.054 231 L HA -0.200 4.160 4.340 0.034 0.000 0.220 231 L C 2.507 179.091 176.870 -0.477 0.000 1.081 231 L CA 2.571 56.980 54.840 -0.718 0.000 0.780 231 L CB -0.861 40.996 42.059 -0.337 0.000 0.893 231 L HN 1.012 nan 8.230 nan 0.000 0.438 232 E N -1.058 118.970 120.200 -0.286 0.000 2.114 232 E HA -0.303 4.067 4.350 0.034 0.000 0.199 232 E C 2.171 178.629 176.600 -0.235 0.000 1.008 232 E CA 1.915 58.195 56.400 -0.200 0.000 0.810 232 E CB -0.288 29.333 29.700 -0.132 0.000 0.739 232 E HN 0.517 nan 8.360 nan 0.000 0.456 233 L N 0.820 121.861 121.223 -0.303 0.000 1.988 233 L HA -0.147 4.213 4.340 0.034 0.000 0.207 233 L C 2.300 178.934 176.870 -0.394 0.000 1.071 233 L CA 1.483 56.128 54.840 -0.325 0.000 0.744 233 L CB -0.613 41.236 42.059 -0.351 0.000 0.893 233 L HN 0.208 nan 8.230 nan 0.000 0.433 234 L N -0.348 120.549 121.223 -0.544 0.000 2.034 234 L HA -0.331 4.030 4.340 0.034 0.000 0.217 234 L C 2.334 179.004 176.870 -0.333 0.000 1.077 234 L CA 1.772 56.269 54.840 -0.573 0.000 0.769 234 L CB -1.139 40.293 42.059 -1.045 0.000 0.890 234 L HN 0.330 nan 8.230 nan 0.000 0.435 235 D N -0.563 119.663 120.400 -0.290 0.000 2.149 235 D HA -0.206 4.454 4.640 0.034 0.000 0.198 235 D C 2.137 178.441 176.300 0.006 0.000 0.990 235 D CA 1.282 55.247 54.000 -0.058 0.000 0.839 235 D CB -0.042 40.726 40.800 -0.053 0.000 0.948 235 D HN 0.312 nan 8.370 nan 0.000 0.460 236 E N 0.553 120.718 120.200 -0.059 0.000 2.072 236 E HA -0.050 4.321 4.350 0.034 0.000 0.190 236 E C 2.244 178.879 176.600 0.059 0.000 0.982 236 E CA 0.644 57.051 56.400 0.011 0.000 0.803 236 E CB -0.378 29.302 29.700 -0.034 0.000 0.755 236 E HN 0.237 nan 8.360 nan 0.000 0.453 237 L N 0.548 121.724 121.223 -0.079 0.000 2.027 237 L HA -0.133 4.228 4.340 0.034 0.000 0.206 237 L C 2.621 179.593 176.870 0.170 0.000 1.074 237 L CA 1.846 56.640 54.840 -0.077 0.000 0.745 237 L CB -1.206 40.550 42.059 -0.506 0.000 0.898 237 L HN 0.317 nan 8.230 nan 0.000 0.433 238 T N -4.179 110.456 114.554 0.136 0.000 2.881 238 T HA -0.272 4.098 4.350 0.034 0.000 0.270 238 T C 1.849 176.681 174.700 0.220 0.000 1.068 238 T CA 1.294 63.523 62.100 0.214 0.000 1.131 238 T CB -0.641 68.390 68.868 0.271 0.000 0.871 238 T HN 0.417 nan 8.240 nan 0.000 0.479 239 H N 1.627 120.773 119.070 0.127 0.000 2.321 239 H HA -0.042 4.534 4.556 0.034 0.000 0.300 239 H C 2.128 177.531 175.328 0.124 0.000 1.087 239 H CA 1.897 58.014 56.048 0.115 0.000 1.319 239 H CB -0.020 29.793 29.762 0.084 0.000 1.379 239 H HN 0.565 nan 8.280 nan 0.000 0.501 240 E N 0.240 120.493 120.200 0.089 0.000 2.072 240 E HA -0.150 4.221 4.350 0.034 0.000 0.191 240 E C 2.394 179.001 176.600 0.011 0.000 0.985 240 E CA 0.721 57.153 56.400 0.052 0.000 0.801 240 E CB -0.030 29.823 29.700 0.254 0.000 0.750 240 E HN 0.248 nan 8.360 nan 0.000 0.452 241 L N 1.322 122.610 121.223 0.109 0.000 2.017 241 L HA -0.158 4.202 4.340 0.034 0.000 0.208 241 L C 2.241 179.094 176.870 -0.028 0.000 1.073 241 L CA 1.417 56.257 54.840 0.000 0.000 0.745 241 L CB -0.673 41.457 42.059 0.119 0.000 0.894 241 L HN 0.132 nan 8.230 nan 0.000 0.432 242 L N -0.521 120.706 121.223 0.007 0.000 2.083 242 L HA -0.207 4.154 4.340 0.034 0.000 0.209 242 L C 2.485 179.330 176.870 -0.042 0.000 1.083 242 L CA 1.690 56.535 54.840 0.009 0.000 0.752 242 L CB -0.786 41.323 42.059 0.084 0.000 0.899 242 L HN 0.440 nan 8.230 nan 0.000 0.433 243 Q N -0.527 119.194 119.800 -0.131 0.000 2.096 243 Q HA -0.201 4.160 4.340 0.034 0.000 0.204 243 Q C 2.138 178.092 176.000 -0.076 0.000 0.982 243 Q CA 1.785 57.511 55.803 -0.128 0.000 0.850 243 Q CB -0.206 28.405 28.738 -0.210 0.000 0.901 243 Q HN 0.527 nan 8.270 nan 0.000 0.422 244 I N 0.794 121.314 120.570 -0.084 0.000 2.252 244 I HA -0.239 3.951 4.170 0.034 0.000 0.245 244 I C 2.446 178.523 176.117 -0.067 0.000 1.102 244 I CA 1.105 62.357 61.300 -0.079 0.000 1.385 244 I CB -1.270 36.666 38.000 -0.107 0.000 1.064 244 I HN 0.217 nan 8.210 nan 0.000 0.414 245 L N 0.730 121.914 121.223 -0.065 0.000 2.013 245 L HA -0.243 4.117 4.340 0.034 0.000 0.212 245 L C 2.565 179.423 176.870 -0.020 0.000 1.073 245 L CA 1.648 56.459 54.840 -0.049 0.000 0.753 245 L CB -0.586 41.442 42.059 -0.052 0.000 0.890 245 L HN 0.295 nan 8.230 nan 0.000 0.432 246 E N -0.227 119.971 120.200 -0.004 0.000 2.265 246 E HA -0.204 4.167 4.350 0.034 0.000 0.196 246 E C 1.972 178.571 176.600 -0.002 0.000 0.996 246 E CA 0.811 57.222 56.400 0.018 0.000 0.832 246 E CB 0.040 29.761 29.700 0.036 0.000 0.756 246 E HN 0.459 nan 8.360 nan 0.000 0.491 247 K N 0.257 120.646 120.400 -0.018 0.000 2.365 247 K HA 0.033 4.374 4.320 0.034 0.000 0.197 247 K C 0.279 176.863 176.600 -0.027 0.000 1.042 247 K CA 0.539 56.812 56.287 -0.024 0.000 0.987 247 K CB 0.420 32.900 32.500 -0.033 0.000 0.779 247 K HN -0.070 nan 8.250 nan 0.000 0.484 248 T N 3.989 118.526 114.554 -0.027 0.000 2.811 248 T HA 0.216 4.586 4.350 0.034 0.000 0.309 248 T C -2.567 172.123 174.700 -0.018 0.000 1.005 248 T CA -1.607 60.475 62.100 -0.030 0.000 0.955 248 T CB 1.171 70.013 68.868 -0.043 0.000 0.970 248 T HN -0.084 nan 8.240 nan 0.000 0.496 249 P HA 0.057 nan 4.420 nan 0.000 0.264 249 P C 0.722 178.017 177.300 -0.007 0.000 1.183 249 P CA 0.256 63.346 63.100 -0.016 0.000 0.763 249 P CB 0.303 31.991 31.700 -0.020 0.000 0.807 250 N N -0.087 118.610 118.700 -0.006 0.000 2.946 250 N HA -0.256 4.504 4.740 0.034 0.000 0.228 250 N C 1.341 176.876 175.510 0.041 0.000 0.873 250 N CA 1.480 54.535 53.050 0.008 0.000 1.029 250 N CB -1.076 37.414 38.487 0.004 0.000 1.047 250 N HN 0.385 nan 8.380 nan 0.000 0.612 251 R N 1.473 122.004 120.500 0.052 0.000 2.075 251 R HA 0.146 4.506 4.340 0.034 0.000 0.230 251 R C 2.443 178.850 176.300 0.179 0.000 1.140 251 R CA 1.663 57.840 56.100 0.129 0.000 0.928 251 R CB -0.821 29.523 30.300 0.074 0.000 0.834 251 R HN 0.417 nan 8.270 nan 0.000 0.429 252 L N 0.883 122.159 121.223 0.087 0.000 2.129 252 L HA -0.215 4.145 4.340 0.034 0.000 0.212 252 L C 2.536 179.467 176.870 0.101 0.000 1.087 252 L CA 1.601 56.447 54.840 0.011 0.000 0.757 252 L CB -0.508 41.576 42.059 0.042 0.000 0.896 252 L HN 0.329 nan 8.230 nan 0.000 0.434 253 K N 0.569 121.026 120.400 0.096 0.000 2.160 253 K HA -0.236 4.104 4.320 0.034 0.000 0.206 253 K C 2.172 178.871 176.600 0.164 0.000 1.047 253 K CA 1.484 57.855 56.287 0.141 0.000 0.930 253 K CB -0.001 32.531 32.500 0.054 0.000 0.720 253 K HN 0.281 nan 8.250 nan 0.000 0.450 254 R N 0.331 120.854 120.500 0.038 0.000 2.152 254 R HA -0.081 4.280 4.340 0.034 0.000 0.232 254 R C 1.968 178.179 176.300 -0.148 0.000 1.117 254 R CA 1.546 57.617 56.100 -0.047 0.000 0.981 254 R CB -0.200 30.078 30.300 -0.036 0.000 0.870 254 R HN 0.441 nan 8.270 nan 0.000 0.451 255 I N -4.207 116.220 120.570 -0.239 0.000 3.927 255 I HA 0.259 4.449 4.170 0.034 0.000 0.332 255 I C -0.294 176.062 176.117 0.398 0.000 1.485 255 I CA -0.734 60.483 61.300 -0.139 0.000 1.131 255 I CB 0.125 37.781 38.000 -0.573 0.000 1.092 255 I HN -0.023 nan 8.210 nan 0.000 0.410 256 W N 3.482 124.955 121.300 0.288 0.000 2.332 256 W HA 0.374 5.056 4.660 0.037 0.000 0.306 256 W C 0.308 177.000 176.519 0.289 0.000 1.149 256 W CA -0.648 56.928 57.345 0.386 0.000 1.271 256 W CB 0.548 30.206 29.460 0.331 0.000 1.243 256 W HN 0.010 nan 8.180 nan 0.000 0.459 257 N N 6.481 124.911 118.700 -0.449 0.000 2.434 257 N HA -0.079 4.682 4.740 0.034 0.000 0.268 257 N C 0.593 175.430 175.510 -1.122 0.000 1.256 257 N CA 0.268 52.941 53.050 -0.629 0.000 0.914 257 N CB 0.309 38.500 38.487 -0.493 0.000 1.088 257 N HN 0.779 nan 8.380 nan 0.000 0.478 258 W N 3.868 124.700 121.300 -0.781 0.000 3.008 258 W HA 0.296 4.961 4.660 0.008 0.000 0.355 258 W C 0.185 176.499 176.519 -0.342 0.000 1.095 258 W CA -0.567 56.338 57.345 -0.734 0.000 1.738 258 W CB -0.171 29.108 29.460 -0.302 0.000 1.091 258 W HN 0.220 nan 8.180 nan 0.000 0.574 259 R N 0.000 120.058 120.500 -0.736 0.000 2.786 259 R HA 0.000 4.360 4.340 0.034 0.000 0.208 259 R CA 0.000 55.729 56.100 -0.618 0.000 0.921 259 R CB 0.000 29.841 30.300 -0.766 0.000 0.687 259 R HN 0.000 nan 8.270 nan 0.000 0.535