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 3h83_1_D DATA FIRST_RESID 0 DATA SEQUENCE AMMNQDIEKV LISEEQIQEK VLELGAIIAE DYKNTVPLAI GVLKGAMPFM DATA SEQUENCE ADLLKRTDTY LEMDFMAVSS YGHSTVSTGE VKILKDLDTS VEGRDILIVE DATA SEQUENCE DIIDSGLTLS YLVDLFKYRK AKSVKIVTLL DKPTGRKVDL KADYVGFTVP DATA SEQUENCE HEFVVGYGLD YKEQYRNLPY VGVLKPSVYS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.612 177.584 0.047 0.000 1.274 0 A CA 0.000 52.060 52.037 0.038 0.000 0.836 0 A CB 0.000 19.022 19.000 0.036 0.000 0.831 1 M N 0.935 120.569 119.600 0.057 0.000 2.537 1 M HA 0.469 4.948 4.480 -0.003 0.000 0.324 1 M C 1.050 177.413 176.300 0.106 0.000 1.187 1 M CA -0.413 54.929 55.300 0.070 0.000 0.993 1 M CB 1.006 33.645 32.600 0.065 0.000 1.666 1 M HN 0.751 nan 8.290 nan 0.000 0.461 2 M N 1.657 121.334 119.600 0.128 0.000 2.108 2 M HA -0.253 4.225 4.480 -0.003 0.000 0.261 2 M C 1.743 178.174 176.300 0.218 0.000 1.066 2 M CA 1.772 57.200 55.300 0.214 0.000 1.107 2 M CB -0.617 32.115 32.600 0.220 0.000 1.356 2 M HN 0.744 nan 8.290 nan 0.000 0.406 3 N N 0.611 119.421 118.700 0.184 0.000 2.258 3 N HA -0.279 4.459 4.740 -0.003 0.000 0.187 3 N C 1.480 177.060 175.510 0.117 0.000 1.012 3 N CA 1.885 55.041 53.050 0.177 0.000 0.870 3 N CB -0.700 37.870 38.487 0.139 0.000 0.977 3 N HN 0.442 nan 8.380 nan 0.000 0.434 4 Q N 0.565 120.425 119.800 0.100 0.000 2.291 4 Q HA -0.065 4.273 4.340 -0.003 0.000 0.205 4 Q C 0.527 176.566 176.000 0.066 0.000 0.970 4 Q CA 1.395 57.239 55.803 0.068 0.000 0.876 4 Q CB -0.084 28.690 28.738 0.059 0.000 0.935 4 Q HN 0.288 nan 8.270 nan 0.000 0.455 5 D N -0.509 119.951 120.400 0.101 0.000 2.349 5 D HA 0.032 4.670 4.640 -0.003 0.000 0.224 5 D C -0.288 176.017 176.300 0.009 0.000 1.029 5 D CA 0.234 54.274 54.000 0.068 0.000 0.879 5 D CB 0.271 41.161 40.800 0.150 0.000 0.906 5 D HN 0.241 nan 8.370 nan 0.000 0.528 6 I N 1.251 121.847 120.570 0.044 0.000 2.304 6 I HA 0.069 4.238 4.170 -0.003 0.000 0.291 6 I C 1.600 177.729 176.117 0.021 0.000 1.018 6 I CA -0.209 61.117 61.300 0.044 0.000 1.260 6 I CB 1.425 39.508 38.000 0.138 0.000 1.390 6 I HN -0.110 nan 8.210 nan 0.000 0.475 7 E N 5.862 126.065 120.200 0.005 0.000 2.072 7 E HA -0.084 4.264 4.350 -0.003 0.000 0.190 7 E C 0.489 177.081 176.600 -0.012 0.000 0.982 7 E CA 1.223 57.616 56.400 -0.012 0.000 0.803 7 E CB 0.537 30.224 29.700 -0.023 0.000 0.755 7 E HN 0.550 nan 8.360 nan 0.000 0.453 8 K N -0.613 119.787 120.400 0.000 0.000 2.557 8 K HA 0.243 4.561 4.320 -0.003 0.000 0.257 8 K C -1.803 174.793 176.600 -0.007 0.000 0.933 8 K CA -0.660 55.618 56.287 -0.015 0.000 0.820 8 K CB 2.012 34.508 32.500 -0.008 0.000 1.330 8 K HN -0.112 nan 8.250 nan 0.000 0.432 9 V N 6.386 126.257 119.914 -0.071 0.000 2.408 9 V HA 0.136 4.254 4.120 -0.003 0.000 0.267 9 V C 1.168 177.227 176.094 -0.059 0.000 1.047 9 V CA -0.151 62.087 62.300 -0.102 0.000 0.937 9 V CB 0.912 32.558 31.823 -0.295 0.000 0.999 9 V HN 0.786 nan 8.190 nan 0.000 0.472 10 L N 5.410 126.620 121.223 -0.021 0.000 2.202 10 L HA 0.314 4.652 4.340 -0.003 0.000 0.205 10 L C 0.337 177.129 176.870 -0.130 0.000 1.083 10 L CA 1.105 55.913 54.840 -0.052 0.000 0.790 10 L CB 0.183 42.218 42.059 -0.039 0.000 0.942 10 L HN 0.466 nan 8.230 nan 0.000 0.452 11 I N -0.471 120.002 120.570 -0.161 0.000 2.500 11 I HA 0.168 4.336 4.170 -0.003 0.000 0.286 11 I C 0.069 176.086 176.117 -0.167 0.000 1.063 11 I CA -0.485 60.639 61.300 -0.294 0.000 1.062 11 I CB 1.953 39.577 38.000 -0.627 0.000 1.223 11 I HN -0.023 nan 8.210 nan 0.000 0.435 12 S N 3.294 118.911 115.700 -0.138 0.000 2.614 12 S HA 0.156 4.624 4.470 -0.003 0.000 0.265 12 S C 1.034 175.607 174.600 -0.044 0.000 1.303 12 S CA -0.303 57.852 58.200 -0.076 0.000 1.000 12 S CB 1.748 64.903 63.200 -0.076 0.000 0.935 12 S HN 0.818 nan 8.310 nan 0.000 0.551 13 E N 0.581 120.793 120.200 0.020 0.000 2.085 13 E HA -0.266 4.082 4.350 -0.003 0.000 0.194 13 E C 1.895 178.491 176.600 -0.006 0.000 0.994 13 E CA 1.554 57.960 56.400 0.011 0.000 0.801 13 E CB -0.255 29.492 29.700 0.077 0.000 0.743 13 E HN 0.895 nan 8.360 nan 0.000 0.453 14 E N 0.143 120.347 120.200 0.006 0.000 2.077 14 E HA -0.267 4.081 4.350 -0.003 0.000 0.193 14 E C 2.173 178.794 176.600 0.034 0.000 0.989 14 E CA 1.379 57.790 56.400 0.019 0.000 0.800 14 E CB -0.010 29.699 29.700 0.015 0.000 0.746 14 E HN 0.379 nan 8.360 nan 0.000 0.452 15 Q N 0.245 120.062 119.800 0.028 0.000 2.084 15 Q HA -0.164 4.174 4.340 -0.003 0.000 0.202 15 Q C 2.388 178.501 176.000 0.187 0.000 0.978 15 Q CA 1.697 57.557 55.803 0.095 0.000 0.844 15 Q CB -0.126 28.638 28.738 0.043 0.000 0.898 15 Q HN 0.433 nan 8.270 nan 0.000 0.426 16 I N 0.717 121.324 120.570 0.062 0.000 2.142 16 I HA -0.334 3.835 4.170 -0.003 0.000 0.240 16 I C 2.406 178.581 176.117 0.097 0.000 1.078 16 I CA 1.402 62.742 61.300 0.067 0.000 1.343 16 I CB -0.333 37.494 38.000 -0.288 0.000 1.046 16 I HN 0.266 nan 8.210 nan 0.000 0.405 17 Q N 0.506 120.335 119.800 0.048 0.000 2.112 17 Q HA -0.264 4.074 4.340 -0.003 0.000 0.206 17 Q C 2.111 178.160 176.000 0.081 0.000 0.987 17 Q CA 1.793 57.637 55.803 0.070 0.000 0.858 17 Q CB -0.181 28.588 28.738 0.053 0.000 0.905 17 Q HN 0.560 nan 8.270 nan 0.000 0.420 18 E N 0.359 120.609 120.200 0.083 0.000 2.106 18 E HA -0.186 4.162 4.350 -0.003 0.000 0.192 18 E C 1.897 178.538 176.600 0.068 0.000 0.984 18 E CA 0.847 57.289 56.400 0.070 0.000 0.806 18 E CB 0.028 29.768 29.700 0.067 0.000 0.750 18 E HN 0.028 nan 8.360 nan 0.000 0.458 19 K N 1.099 121.556 120.400 0.096 0.000 2.057 19 K HA -0.083 4.235 4.320 -0.003 0.000 0.206 19 K C 1.916 178.566 176.600 0.084 0.000 1.050 19 K CA 0.803 57.112 56.287 0.036 0.000 0.935 19 K CB -0.408 32.068 32.500 -0.040 0.000 0.715 19 K HN -0.061 nan 8.250 nan 0.000 0.439 20 V N 1.029 121.037 119.914 0.156 0.000 2.407 20 V HA -0.198 3.921 4.120 -0.003 0.000 0.248 20 V C 2.225 178.364 176.094 0.075 0.000 1.055 20 V CA 1.525 63.931 62.300 0.178 0.000 1.049 20 V CB -0.457 31.499 31.823 0.222 0.000 0.662 20 V HN 0.279 nan 8.190 nan 0.000 0.455 21 L N 0.268 121.526 121.223 0.058 0.000 2.056 21 L HA -0.152 4.186 4.340 -0.003 0.000 0.207 21 L C 2.458 179.338 176.870 0.016 0.000 1.078 21 L CA 2.277 57.135 54.840 0.029 0.000 0.749 21 L CB -0.711 41.366 42.059 0.030 0.000 0.901 21 L HN 0.469 nan 8.230 nan 0.000 0.433 22 E N -0.651 119.562 120.200 0.022 0.000 2.051 22 E HA -0.226 4.122 4.350 -0.003 0.000 0.192 22 E C 2.236 178.841 176.600 0.009 0.000 0.991 22 E CA 1.498 57.905 56.400 0.013 0.000 0.799 22 E CB -0.212 29.492 29.700 0.006 0.000 0.748 22 E HN 0.557 nan 8.360 nan 0.000 0.449 23 L N 0.133 121.367 121.223 0.017 0.000 2.141 23 L HA -0.047 4.291 4.340 -0.003 0.000 0.209 23 L C 2.622 179.450 176.870 -0.069 0.000 1.094 23 L CA 0.991 55.831 54.840 -0.001 0.000 0.763 23 L CB -0.506 41.588 42.059 0.059 0.000 0.908 23 L HN 0.304 nan 8.230 nan 0.000 0.437 24 G N -0.370 108.397 108.800 -0.055 0.000 2.422 24 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.218 24 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.218 24 G C 1.771 176.631 174.900 -0.067 0.000 1.146 24 G CA 0.763 45.812 45.100 -0.086 0.000 0.769 24 G HN 0.452 nan 8.290 nan 0.000 0.547 25 A N 0.653 123.451 122.820 -0.036 0.000 1.930 25 A HA 0.099 4.417 4.320 -0.003 0.000 0.217 25 A C 2.381 179.958 177.584 -0.013 0.000 1.175 25 A CA 1.149 53.174 52.037 -0.020 0.000 0.627 25 A CB -0.297 18.699 19.000 -0.006 0.000 0.815 25 A HN 0.377 nan 8.150 nan 0.000 0.443 26 I N -0.552 120.009 120.570 -0.014 0.000 2.202 26 I HA -0.232 3.936 4.170 -0.003 0.000 0.242 26 I C 2.249 178.355 176.117 -0.018 0.000 1.091 26 I CA 1.276 62.583 61.300 0.012 0.000 1.368 26 I CB -0.294 37.741 38.000 0.058 0.000 1.058 26 I HN 0.266 nan 8.210 nan 0.000 0.410 27 I N 0.755 121.244 120.570 -0.134 0.000 2.315 27 I HA -0.265 3.903 4.170 -0.003 0.000 0.248 27 I C 2.770 178.925 176.117 0.064 0.000 1.117 27 I CA 1.244 62.472 61.300 -0.120 0.000 1.404 27 I CB -0.428 37.392 38.000 -0.300 0.000 1.071 27 I HN 0.170 nan 8.210 nan 0.000 0.419 28 A N 0.205 123.026 122.820 0.002 0.000 1.908 28 A HA -0.289 4.029 4.320 -0.003 0.000 0.218 28 A C 2.324 179.944 177.584 0.059 0.000 1.181 28 A CA 2.126 54.178 52.037 0.026 0.000 0.627 28 A CB -0.636 18.356 19.000 -0.014 0.000 0.818 28 A HN 0.512 nan 8.150 nan 0.000 0.445 29 E N -0.447 119.778 120.200 0.042 0.000 2.072 29 E HA -0.201 4.147 4.350 -0.003 0.000 0.190 29 E C 1.143 177.760 176.600 0.029 0.000 0.982 29 E CA 1.193 57.614 56.400 0.035 0.000 0.803 29 E CB -0.087 29.629 29.700 0.026 0.000 0.755 29 E HN 0.516 nan 8.360 nan 0.000 0.453 30 D N -0.478 119.943 120.400 0.036 0.000 2.219 30 D HA -0.138 4.500 4.640 -0.003 0.000 0.205 30 D C 0.380 176.542 176.300 -0.229 0.000 0.970 30 D CA 1.041 54.996 54.000 -0.075 0.000 0.851 30 D CB 0.000 40.771 40.800 -0.049 0.000 0.943 30 D HN 0.343 nan 8.370 nan 0.000 0.488 31 Y N 0.496 120.805 120.300 0.014 0.000 2.751 31 Y HA 0.148 4.696 4.550 -0.003 0.000 0.289 31 Y C 1.688 177.598 175.900 0.018 0.000 1.110 31 Y CA -0.555 57.552 58.100 0.012 0.000 1.251 31 Y CB 0.199 38.655 38.460 -0.006 0.000 1.178 31 Y HN -0.089 nan 8.280 nan 0.000 0.540 32 K N 0.301 120.766 120.400 0.109 0.000 2.152 32 K HA -0.193 4.125 4.320 -0.003 0.000 0.206 32 K C 0.293 176.950 176.600 0.095 0.000 1.048 32 K CA 2.133 58.476 56.287 0.094 0.000 0.933 32 K CB -0.266 32.267 32.500 0.055 0.000 0.721 32 K HN 0.395 nan 8.250 nan 0.000 0.447 33 N N 0.569 119.309 118.700 0.067 0.000 2.401 33 N HA 0.031 4.769 4.740 -0.003 0.000 0.264 33 N C -1.243 174.293 175.510 0.043 0.000 1.238 33 N CA -0.322 52.757 53.050 0.047 0.000 0.889 33 N CB 1.152 39.652 38.487 0.021 0.000 1.196 33 N HN 0.241 nan 8.380 nan 0.000 0.511 34 T N -2.638 111.965 114.554 0.082 0.000 3.237 34 T HA 0.311 4.660 4.350 -0.003 0.000 0.319 34 T C -0.518 174.250 174.700 0.113 0.000 1.037 34 T CA -0.978 61.170 62.100 0.079 0.000 1.048 34 T CB 0.657 69.582 68.868 0.094 0.000 1.081 34 T HN 0.242 nan 8.240 nan 0.000 0.455 35 V N 2.064 122.012 119.914 0.058 0.000 2.381 35 V HA 0.540 4.658 4.120 -0.003 0.000 0.257 35 V C -2.084 174.013 176.094 0.005 0.000 1.057 35 V CA -1.418 60.909 62.300 0.046 0.000 1.013 35 V CB -0.535 31.304 31.823 0.027 0.000 1.069 35 V HN 0.802 nan 8.190 nan 0.000 0.484 36 P HA 0.338 nan 4.420 nan 0.000 0.276 36 P C -0.796 176.411 177.300 -0.155 0.000 1.261 36 P CA -0.715 62.320 63.100 -0.108 0.000 0.800 36 P CB 1.505 33.002 31.700 -0.338 0.000 1.066 37 L N 0.970 122.089 121.223 -0.174 0.000 2.262 37 L HA 0.546 4.884 4.340 -0.003 0.000 0.288 37 L C -0.326 176.390 176.870 -0.256 0.000 1.035 37 L CA -0.747 53.969 54.840 -0.206 0.000 0.820 37 L CB -0.160 41.775 42.059 -0.208 0.000 1.204 37 L HN 0.421 nan 8.230 nan 0.000 0.424 38 A N 7.059 129.717 122.820 -0.272 0.000 2.269 38 A HA 0.677 4.996 4.320 -0.003 0.000 0.302 38 A C -0.420 176.971 177.584 -0.322 0.000 1.266 38 A CA -0.315 51.553 52.037 -0.283 0.000 0.894 38 A CB -0.143 18.689 19.000 -0.279 0.000 1.147 38 A HN 0.700 nan 8.150 nan 0.000 0.537 39 I N 2.511 122.921 120.570 -0.268 0.000 2.465 39 I HA 0.529 4.697 4.170 -0.003 0.000 0.291 39 I C 0.665 176.695 176.117 -0.147 0.000 1.014 39 I CA -0.460 60.679 61.300 -0.269 0.000 1.093 39 I CB 2.365 40.247 38.000 -0.196 0.000 1.267 39 I HN 0.691 nan 8.210 nan 0.000 0.431 40 G N 4.936 113.647 108.800 -0.150 0.000 2.448 40 G HA2 0.607 4.565 3.960 -0.003 0.000 0.324 40 G HA3 0.607 4.565 3.960 -0.003 0.000 0.324 40 G C -1.001 174.007 174.900 0.180 0.000 1.203 40 G CA -0.439 44.707 45.100 0.077 0.000 0.954 40 G HN 0.309 nan 8.290 nan 0.000 0.480 41 V N 3.042 123.054 119.914 0.163 0.000 2.383 41 V HA 0.211 4.329 4.120 -0.003 0.000 0.275 41 V C 0.101 176.275 176.094 0.133 0.000 1.036 41 V CA -0.839 61.551 62.300 0.151 0.000 0.889 41 V CB 1.034 32.931 31.823 0.123 0.000 0.985 41 V HN 0.505 nan 8.190 nan 0.000 0.459 42 L N 5.643 126.940 121.223 0.123 0.000 2.483 42 L HA 0.205 4.543 4.340 -0.003 0.000 0.276 42 L C 1.272 178.165 176.870 0.037 0.000 1.213 42 L CA 0.696 55.575 54.840 0.066 0.000 0.843 42 L CB 0.182 42.261 42.059 0.032 0.000 1.107 42 L HN 0.628 nan 8.230 nan 0.000 0.487 43 K N 1.382 121.792 120.400 0.015 0.000 2.370 43 K HA 0.139 4.458 4.320 -0.003 0.000 0.194 43 K C 1.710 178.315 176.600 0.009 0.000 1.070 43 K CA 0.623 56.909 56.287 -0.001 0.000 0.998 43 K CB 0.213 32.699 32.500 -0.023 0.000 0.911 43 K HN 0.859 nan 8.250 nan 0.000 0.533 44 G N 1.475 110.287 108.800 0.021 0.000 2.448 44 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.219 44 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.219 44 G C 1.504 176.428 174.900 0.041 0.000 1.127 44 G CA 0.866 45.979 45.100 0.021 0.000 0.766 44 G HN 0.300 nan 8.290 nan 0.000 0.552 45 A N 0.415 123.283 122.820 0.080 0.000 2.168 45 A HA 0.188 4.507 4.320 -0.003 0.000 0.215 45 A C 2.339 179.990 177.584 0.113 0.000 1.152 45 A CA 1.087 53.205 52.037 0.135 0.000 0.716 45 A CB -0.254 18.843 19.000 0.161 0.000 0.794 45 A HN 0.281 nan 8.150 nan 0.000 0.465 46 M N -0.185 119.448 119.600 0.055 0.000 2.080 46 M HA -0.092 4.386 4.480 -0.003 0.000 0.260 46 M C -0.370 175.910 176.300 -0.034 0.000 1.068 46 M CA 1.665 56.981 55.300 0.027 0.000 1.109 46 M CB -2.530 30.053 32.600 -0.028 0.000 1.342 46 M HN 0.128 nan 8.290 nan 0.000 0.405 47 P HA -0.144 nan 4.420 nan 0.000 0.215 47 P C 1.698 178.866 177.300 -0.220 0.000 1.157 47 P CA 1.079 64.008 63.100 -0.284 0.000 0.863 47 P CB -0.335 31.000 31.700 -0.608 0.000 0.787 48 F N -0.109 119.655 119.950 -0.310 0.000 2.113 48 F HA -0.122 4.405 4.527 -0.001 0.000 0.297 48 F C 2.302 178.130 175.800 0.047 0.000 1.103 48 F CA 1.372 59.380 58.000 0.013 0.000 1.248 48 F CB -0.984 38.093 39.000 0.128 0.000 0.999 48 F HN -0.237 nan 8.300 nan 0.000 0.475 49 M N 0.156 119.694 119.600 -0.104 0.000 2.080 49 M HA -0.178 4.300 4.480 -0.003 0.000 0.260 49 M C 2.284 178.492 176.300 -0.153 0.000 1.068 49 M CA 2.202 57.380 55.300 -0.202 0.000 1.109 49 M CB -0.450 32.138 32.600 -0.020 0.000 1.342 49 M HN 0.238 nan 8.290 nan 0.000 0.405 50 A N 0.335 123.120 122.820 -0.058 0.000 1.883 50 A HA -0.212 4.106 4.320 -0.003 0.000 0.217 50 A C 1.688 179.248 177.584 -0.040 0.000 1.186 50 A CA 2.233 54.251 52.037 -0.031 0.000 0.624 50 A CB -0.951 18.043 19.000 -0.010 0.000 0.822 50 A HN 0.611 nan 8.150 nan 0.000 0.444 51 D N -0.768 119.627 120.400 -0.008 0.000 2.194 51 D HA -0.039 4.599 4.640 -0.003 0.000 0.204 51 D C 1.835 178.112 176.300 -0.038 0.000 0.964 51 D CA 0.845 54.867 54.000 0.036 0.000 0.846 51 D CB -0.317 40.591 40.800 0.180 0.000 0.962 51 D HN 0.343 nan 8.370 nan 0.000 0.490 52 L N 0.767 121.879 121.223 -0.186 0.000 1.994 52 L HA -0.102 4.236 4.340 -0.003 0.000 0.208 52 L C 2.113 178.858 176.870 -0.209 0.000 1.071 52 L CA 1.503 56.166 54.840 -0.295 0.000 0.745 52 L CB -0.569 41.061 42.059 -0.715 0.000 0.892 52 L HN -0.030 nan 8.230 nan 0.000 0.431 53 L N -0.039 121.060 121.223 -0.207 0.000 2.141 53 L HA -0.201 4.137 4.340 -0.003 0.000 0.209 53 L C 2.555 179.358 176.870 -0.112 0.000 1.094 53 L CA 1.667 56.410 54.840 -0.162 0.000 0.763 53 L CB -0.857 41.111 42.059 -0.152 0.000 0.908 53 L HN 0.443 nan 8.230 nan 0.000 0.437 54 K N 0.158 120.508 120.400 -0.082 0.000 2.442 54 K HA -0.117 4.201 4.320 -0.003 0.000 0.198 54 K C 1.447 178.016 176.600 -0.053 0.000 1.042 54 K CA 0.933 57.186 56.287 -0.056 0.000 0.958 54 K CB 0.048 32.530 32.500 -0.030 0.000 0.766 54 K HN 0.224 nan 8.250 nan 0.000 0.474 55 R N 0.917 121.381 120.500 -0.060 0.000 2.468 55 R HA 0.113 4.451 4.340 -0.003 0.000 0.280 55 R C -0.312 175.948 176.300 -0.067 0.000 0.963 55 R CA 0.133 56.204 56.100 -0.049 0.000 1.083 55 R CB 1.009 31.292 30.300 -0.029 0.000 1.200 55 R HN 0.035 nan 8.270 nan 0.000 0.541 56 T N 1.514 116.014 114.554 -0.090 0.000 2.947 56 T HA 0.068 4.416 4.350 -0.003 0.000 0.337 56 T C -0.411 174.231 174.700 -0.096 0.000 1.139 56 T CA -0.439 61.602 62.100 -0.099 0.000 0.992 56 T CB 1.293 70.080 68.868 -0.136 0.000 1.043 56 T HN -0.088 nan 8.240 nan 0.000 0.498 57 D N 3.050 123.401 120.400 -0.081 0.000 2.619 57 D HA 0.247 4.885 4.640 -0.003 0.000 0.224 57 D C -0.128 176.108 176.300 -0.107 0.000 1.133 57 D CA 0.285 54.226 54.000 -0.098 0.000 1.017 57 D CB 0.014 40.769 40.800 -0.075 0.000 1.077 57 D HN 0.414 nan 8.370 nan 0.000 0.503 58 T N 1.158 115.634 114.554 -0.131 0.000 2.830 58 T HA 0.223 4.571 4.350 -0.003 0.000 0.322 58 T C -1.211 173.415 174.700 -0.124 0.000 1.501 58 T CA -0.620 61.417 62.100 -0.104 0.000 1.036 58 T CB 0.214 69.094 68.868 0.019 0.000 1.379 58 T HN -0.013 nan 8.240 nan 0.000 0.493 59 Y N 3.345 123.629 120.300 -0.026 0.000 2.544 59 Y HA 0.460 5.008 4.550 -0.003 0.000 0.330 59 Y C 0.537 176.403 175.900 -0.057 0.000 1.136 59 Y CA -0.032 58.047 58.100 -0.036 0.000 1.417 59 Y CB 0.207 38.653 38.460 -0.024 0.000 1.229 59 Y HN 0.523 nan 8.280 nan 0.000 0.532 60 L N 0.059 121.315 121.223 0.054 0.000 2.568 60 L HA 0.704 5.042 4.340 -0.003 0.000 0.257 60 L C -1.132 175.711 176.870 -0.044 0.000 1.024 60 L CA -1.390 53.430 54.840 -0.033 0.000 0.854 60 L CB 2.197 44.184 42.059 -0.121 0.000 1.460 60 L HN 0.472 nan 8.230 nan 0.000 0.409 61 E N 1.142 121.291 120.200 -0.085 0.000 2.212 61 E HA 0.676 5.024 4.350 -0.003 0.000 0.268 61 E C -1.385 175.122 176.600 -0.156 0.000 0.902 61 E CA -0.840 55.505 56.400 -0.092 0.000 0.779 61 E CB 1.617 31.267 29.700 -0.083 0.000 1.172 61 E HN 0.745 nan 8.360 nan 0.000 0.409 62 M N 2.797 122.301 119.600 -0.160 0.000 2.423 62 M HA 0.389 4.867 4.480 -0.003 0.000 0.335 62 M C -0.619 175.462 176.300 -0.365 0.000 1.177 62 M CA -0.523 54.608 55.300 -0.283 0.000 1.038 62 M CB 1.519 33.995 32.600 -0.207 0.000 1.641 62 M HN 0.504 nan 8.290 nan 0.000 0.455 63 D N 0.763 120.771 120.400 -0.654 0.000 2.643 63 D HA 0.626 5.265 4.640 -0.003 0.000 0.283 63 D C -1.925 173.766 176.300 -1.015 0.000 1.242 63 D CA -0.175 53.471 54.000 -0.590 0.000 0.863 63 D CB 2.010 42.654 40.800 -0.260 0.000 1.382 63 D HN 0.354 nan 8.370 nan 0.000 0.444 64 F N 0.099 120.042 119.950 -0.011 0.000 2.619 64 F HA 0.542 5.067 4.527 -0.003 0.000 0.308 64 F C 0.023 175.843 175.800 0.033 0.000 1.097 64 F CA -0.696 57.310 58.000 0.009 0.000 0.953 64 F CB 1.871 40.872 39.000 0.001 0.000 1.287 64 F HN 0.016 nan 8.300 nan 0.000 0.446 65 M N 2.009 121.745 119.600 0.228 0.000 2.602 65 M HA 0.831 5.309 4.480 -0.003 0.000 0.312 65 M C -0.941 175.445 176.300 0.143 0.000 1.181 65 M CA -0.896 54.509 55.300 0.174 0.000 0.910 65 M CB 2.495 35.204 32.600 0.182 0.000 1.723 65 M HN 0.709 nan 8.290 nan 0.000 0.459 66 A N 1.801 124.680 122.820 0.098 0.000 2.371 66 A HA 0.879 5.197 4.320 -0.003 0.000 0.311 66 A C -0.918 176.688 177.584 0.036 0.000 1.068 66 A CA -0.665 51.406 52.037 0.057 0.000 0.744 66 A CB 1.290 20.310 19.000 0.033 0.000 1.239 66 A HN 0.796 nan 8.150 nan 0.000 0.435 67 V N -0.150 119.772 119.914 0.014 0.000 3.130 67 V HA 1.001 5.119 4.120 -0.003 0.000 0.310 67 V C -0.300 175.756 176.094 -0.064 0.000 1.158 67 V CA -0.166 62.120 62.300 -0.023 0.000 1.029 67 V CB 1.614 33.435 31.823 -0.003 0.000 1.057 67 V HN 1.664 nan 8.190 nan 0.000 0.436 68 S N 0.378 115.997 115.700 -0.135 0.000 2.588 68 S HA 0.692 5.160 4.470 -0.003 0.000 0.275 68 S C -0.387 174.069 174.600 -0.240 0.000 1.130 68 S CA -0.253 57.856 58.200 -0.152 0.000 0.855 68 S CB 1.429 64.547 63.200 -0.136 0.000 1.116 68 S HN 1.621 nan 8.310 nan 0.000 0.472 69 S N 0.078 115.681 115.700 -0.161 0.000 2.564 69 S HA 0.337 4.805 4.470 -0.003 0.000 0.278 69 S C -0.249 174.266 174.600 -0.142 0.000 1.333 69 S CA -0.259 57.862 58.200 -0.132 0.000 1.048 69 S CB -0.141 63.034 63.200 -0.041 0.000 0.900 69 S HN 0.653 nan 8.310 nan 0.000 0.505 70 Y N 3.452 123.730 120.300 -0.036 0.000 2.482 70 Y HA 0.278 4.826 4.550 -0.003 0.000 0.270 70 Y C 1.786 177.687 175.900 0.001 0.000 1.152 70 Y CA 0.433 58.511 58.100 -0.038 0.000 1.292 70 Y CB -0.171 38.247 38.460 -0.070 0.000 1.070 70 Y HN 1.037 nan 8.280 nan 0.000 0.528 71 G N 0.101 109.009 108.800 0.181 0.000 3.076 71 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.256 71 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.256 71 G C 1.111 176.168 174.900 0.262 0.000 1.589 71 G CA 0.242 45.492 45.100 0.250 0.000 1.044 71 G HN 0.412 nan 8.290 nan 0.000 0.563 72 H N 0.491 119.573 119.070 0.020 0.000 2.321 72 H HA 0.025 4.580 4.556 -0.002 0.000 0.300 72 H C 2.964 178.288 175.328 -0.007 0.000 1.087 72 H CA 1.516 57.565 56.048 0.001 0.000 1.319 72 H CB -0.161 29.597 29.762 -0.007 0.000 1.379 72 H HN 0.403 nan 8.280 nan 0.000 0.501 73 S N 0.144 115.912 115.700 0.114 0.000 2.419 73 S HA -0.136 4.332 4.470 -0.003 0.000 0.233 73 S C 2.085 176.688 174.600 0.005 0.000 1.016 73 S CA 1.452 59.667 58.200 0.025 0.000 0.974 73 S CB -0.330 62.844 63.200 -0.043 0.000 0.786 73 S HN 0.378 nan 8.310 nan 0.000 0.492 74 T N 1.290 115.865 114.554 0.035 0.000 2.737 74 T HA 0.007 4.356 4.350 -0.003 0.000 0.265 74 T C 1.054 175.748 174.700 -0.010 0.000 1.038 74 T CA 1.270 63.362 62.100 -0.013 0.000 1.144 74 T CB -0.155 68.713 68.868 0.001 0.000 0.866 74 T HN 0.246 nan 8.240 nan 0.000 0.434 75 V N 2.393 122.315 119.914 0.013 0.000 2.800 75 V HA 0.316 4.434 4.120 -0.003 0.000 0.365 75 V C 1.152 177.250 176.094 0.007 0.000 1.527 75 V CA 0.591 62.893 62.300 0.004 0.000 1.623 75 V CB -1.026 30.795 31.823 -0.003 0.000 1.407 75 V HN 0.617 nan 8.190 nan 0.000 0.527 76 S N -0.541 115.161 115.700 0.005 0.000 3.798 76 S HA -0.054 4.414 4.470 -0.003 0.000 0.227 76 S C 1.415 176.018 174.600 0.005 0.000 1.126 76 S CA 0.661 58.865 58.200 0.007 0.000 1.030 76 S CB 0.592 63.799 63.200 0.013 0.000 1.189 76 S HN 0.550 nan 8.310 nan 0.000 0.464 77 T N -1.845 112.705 114.554 -0.007 0.000 3.003 77 T HA 0.564 4.912 4.350 -0.003 0.000 0.261 77 T C 1.681 176.375 174.700 -0.011 0.000 1.003 77 T CA 1.073 63.174 62.100 0.001 0.000 0.917 77 T CB 0.389 69.256 68.868 -0.001 0.000 1.084 77 T HN 1.771 nan 8.240 nan 0.000 0.522 78 G N 1.688 110.455 108.800 -0.055 0.000 2.205 78 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.261 78 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.261 78 G C -0.108 174.577 174.900 -0.358 0.000 0.980 78 G CA 0.248 45.299 45.100 -0.082 0.000 0.632 78 G HN 0.873 nan 8.290 nan 0.000 0.533 79 E N 0.627 120.474 120.200 -0.588 0.000 2.558 79 E HA 0.336 4.684 4.350 -0.003 0.000 0.255 79 E C 0.678 177.000 176.600 -0.463 0.000 0.968 79 E CA 0.480 56.238 56.400 -1.071 0.000 0.939 79 E CB 0.379 29.789 29.700 -0.483 0.000 0.921 79 E HN 1.003 nan 8.360 nan 0.000 0.477 80 V N 1.352 120.976 119.914 -0.484 0.000 3.102 80 V HA 0.484 4.602 4.120 -0.003 0.000 0.312 80 V C -0.514 175.397 176.094 -0.304 0.000 1.135 80 V CA -1.258 60.861 62.300 -0.303 0.000 1.022 80 V CB 1.710 33.427 31.823 -0.176 0.000 1.056 80 V HN 0.634 nan 8.190 nan 0.000 0.436 81 K N 1.856 121.850 120.400 -0.676 0.000 2.258 81 K HA 0.526 4.845 4.320 -0.003 0.000 0.284 81 K C -0.670 175.838 176.600 -0.152 0.000 1.051 81 K CA -0.554 55.441 56.287 -0.485 0.000 0.923 81 K CB 0.759 32.819 32.500 -0.733 0.000 1.046 81 K HN 0.746 nan 8.250 nan 0.000 0.474 82 I N 7.051 127.618 120.570 -0.006 0.000 2.379 82 I HA -0.031 4.138 4.170 -0.003 0.000 0.290 82 I C 1.026 177.154 176.117 0.019 0.000 1.063 82 I CA -0.093 61.229 61.300 0.036 0.000 1.351 82 I CB 0.692 38.743 38.000 0.085 0.000 1.410 82 I HN 0.681 nan 8.210 nan 0.000 0.505 83 L N 5.575 126.804 121.223 0.010 0.000 2.316 83 L HA 0.204 4.542 4.340 -0.003 0.000 0.207 83 L C 0.975 177.861 176.870 0.027 0.000 1.070 83 L CA 0.587 55.432 54.840 0.007 0.000 0.820 83 L CB 0.007 42.061 42.059 -0.009 0.000 0.992 83 L HN 0.497 nan 8.230 nan 0.000 0.466 84 K N 0.553 120.980 120.400 0.044 0.000 2.578 84 K HA 0.185 4.503 4.320 -0.003 0.000 0.250 84 K C -1.549 175.100 176.600 0.082 0.000 0.955 84 K CA -0.467 55.855 56.287 0.058 0.000 0.825 84 K CB 2.060 34.596 32.500 0.060 0.000 1.151 84 K HN -0.201 nan 8.250 nan 0.000 0.432 85 D N 2.828 123.277 120.400 0.081 0.000 2.423 85 D HA 0.300 4.939 4.640 -0.003 0.000 0.255 85 D C 0.164 176.519 176.300 0.092 0.000 1.174 85 D CA -0.412 53.647 54.000 0.098 0.000 1.008 85 D CB 0.914 41.767 40.800 0.088 0.000 1.101 85 D HN 0.453 nan 8.370 nan 0.000 0.516 86 L N 1.330 122.607 121.223 0.090 0.000 2.461 86 L HA 0.056 4.394 4.340 -0.003 0.000 0.272 86 L C 1.227 178.116 176.870 0.033 0.000 1.197 86 L CA -0.250 54.617 54.840 0.046 0.000 0.836 86 L CB 0.358 42.417 42.059 0.001 0.000 1.105 86 L HN 0.356 nan 8.230 nan 0.000 0.477 87 D N -0.260 120.152 120.400 0.020 0.000 2.347 87 D HA -0.012 4.626 4.640 -0.003 0.000 0.215 87 D C 0.671 176.971 176.300 -0.001 0.000 0.976 87 D CA 0.726 54.737 54.000 0.018 0.000 0.884 87 D CB 0.384 41.200 40.800 0.026 0.000 0.915 87 D HN 0.534 nan 8.370 nan 0.000 0.526 88 T N -0.984 113.559 114.554 -0.019 0.000 2.883 88 T HA 0.365 4.714 4.350 -0.003 0.000 0.296 88 T C -0.616 174.063 174.700 -0.034 0.000 1.117 88 T CA -0.716 61.367 62.100 -0.028 0.000 1.006 88 T CB 1.480 70.323 68.868 -0.043 0.000 1.191 88 T HN -0.029 nan 8.240 nan 0.000 0.508 89 S N 1.279 116.960 115.700 -0.031 0.000 2.585 89 S HA 0.299 4.767 4.470 -0.003 0.000 0.273 89 S C 1.136 175.702 174.600 -0.056 0.000 1.339 89 S CA -0.606 57.575 58.200 -0.031 0.000 1.028 89 S CB 1.040 64.225 63.200 -0.026 0.000 0.906 89 S HN 0.492 nan 8.310 nan 0.000 0.528 90 V N 0.639 120.521 119.914 -0.052 0.000 2.825 90 V HA 0.117 4.235 4.120 -0.003 0.000 0.246 90 V C 1.321 177.378 176.094 -0.062 0.000 1.068 90 V CA 0.754 63.006 62.300 -0.080 0.000 1.088 90 V CB -0.871 30.925 31.823 -0.045 0.000 0.733 90 V HN 1.003 nan 8.190 nan 0.000 0.468 91 E N 0.553 120.723 120.200 -0.050 0.000 2.529 91 E HA 0.145 4.493 4.350 -0.003 0.000 0.259 91 E C 1.315 177.890 176.600 -0.042 0.000 0.966 91 E CA 0.859 57.228 56.400 -0.050 0.000 0.937 91 E CB 0.124 29.792 29.700 -0.053 0.000 0.923 91 E HN 0.469 nan 8.360 nan 0.000 0.468 92 G N 4.145 112.924 108.800 -0.035 0.000 2.184 92 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.264 92 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.264 92 G C 0.144 175.029 174.900 -0.025 0.000 0.975 92 G CA 0.357 45.440 45.100 -0.027 0.000 0.642 92 G HN 0.493 nan 8.290 nan 0.000 0.536 93 R N 0.900 121.378 120.500 -0.037 0.000 2.500 93 R HA 0.443 4.781 4.340 -0.003 0.000 0.277 93 R C -0.631 175.656 176.300 -0.022 0.000 1.026 93 R CA -0.735 55.341 56.100 -0.040 0.000 1.058 93 R CB 0.548 30.802 30.300 -0.077 0.000 1.078 93 R HN 0.203 nan 8.270 nan 0.000 0.509 94 D N 2.308 122.712 120.400 0.008 0.000 2.295 94 D HA 0.233 4.871 4.640 -0.003 0.000 0.248 94 D C 0.143 176.444 176.300 0.003 0.000 1.154 94 D CA -0.060 53.980 54.000 0.065 0.000 0.857 94 D CB 1.288 42.198 40.800 0.182 0.000 1.117 94 D HN 0.122 nan 8.370 nan 0.000 0.468 95 I N 2.927 123.488 120.570 -0.016 0.000 2.377 95 I HA 0.266 4.434 4.170 -0.003 0.000 0.293 95 I C -0.073 176.017 176.117 -0.046 0.000 0.987 95 I CA -0.830 60.398 61.300 -0.119 0.000 1.185 95 I CB 1.461 39.333 38.000 -0.213 0.000 1.341 95 I HN 0.170 nan 8.210 nan 0.000 0.455 96 L N 8.206 129.354 121.223 -0.126 0.000 2.342 96 L HA 0.558 4.897 4.340 -0.003 0.000 0.276 96 L C -0.622 176.211 176.870 -0.062 0.000 0.997 96 L CA -0.105 54.690 54.840 -0.075 0.000 0.838 96 L CB 0.966 42.878 42.059 -0.245 0.000 1.224 96 L HN 0.356 nan 8.230 nan 0.000 0.416 97 I N 5.679 126.276 120.570 0.044 0.000 2.371 97 I HA 0.323 4.491 4.170 -0.003 0.000 0.290 97 I C -0.391 175.782 176.117 0.094 0.000 1.028 97 I CA -0.662 60.686 61.300 0.080 0.000 1.345 97 I CB 1.364 39.466 38.000 0.170 0.000 1.407 97 I HN 0.258 nan 8.210 nan 0.000 0.501 98 V N 5.719 125.675 119.914 0.071 0.000 2.398 98 V HA 0.403 4.521 4.120 -0.003 0.000 0.286 98 V C -0.130 176.081 176.094 0.194 0.000 1.026 98 V CA -0.425 61.946 62.300 0.119 0.000 0.868 98 V CB 1.529 33.353 31.823 0.002 0.000 0.982 98 V HN 0.699 nan 8.190 nan 0.000 0.443 99 E N 2.507 122.874 120.200 0.279 0.000 2.343 99 E HA 0.382 4.730 4.350 -0.003 0.000 0.270 99 E C 0.214 176.949 176.600 0.225 0.000 0.895 99 E CA -0.550 55.983 56.400 0.220 0.000 0.767 99 E CB 1.891 31.685 29.700 0.157 0.000 1.248 99 E HN 0.653 nan 8.360 nan 0.000 0.440 100 D N 3.021 123.504 120.400 0.139 0.000 2.149 100 D HA 0.036 4.674 4.640 -0.003 0.000 0.206 100 D C 0.691 176.993 176.300 0.003 0.000 0.967 100 D CA 0.634 54.669 54.000 0.060 0.000 0.848 100 D CB 0.481 41.317 40.800 0.061 0.000 0.998 100 D HN 0.357 nan 8.370 nan 0.000 0.474 101 I N -0.621 119.966 120.570 0.027 0.000 2.827 101 I HA 0.373 4.541 4.170 -0.003 0.000 0.298 101 I C -1.637 174.498 176.117 0.030 0.000 1.235 101 I CA -1.100 60.209 61.300 0.015 0.000 1.021 101 I CB 2.485 40.486 38.000 0.000 0.000 1.259 101 I HN -0.201 nan 8.210 nan 0.000 0.427 102 I N 6.573 127.160 120.570 0.029 0.000 2.389 102 I HA 0.377 4.546 4.170 -0.003 0.000 0.288 102 I C -0.390 175.740 176.117 0.022 0.000 0.999 102 I CA -0.266 61.054 61.300 0.033 0.000 1.129 102 I CB 1.623 39.649 38.000 0.043 0.000 1.288 102 I HN 0.605 nan 8.210 nan 0.000 0.444 103 D N 2.502 122.913 120.400 0.019 0.000 3.040 103 D HA -0.019 4.619 4.640 -0.003 0.000 0.221 103 D C 1.849 178.159 176.300 0.017 0.000 1.515 103 D CA 1.124 55.132 54.000 0.014 0.000 1.379 103 D CB -0.024 40.779 40.800 0.006 0.000 0.992 103 D HN 0.419 nan 8.370 nan 0.000 0.234 104 S N -0.431 115.279 115.700 0.016 0.000 2.383 104 S HA 0.122 4.591 4.470 -0.003 0.000 0.227 104 S C 1.922 176.536 174.600 0.023 0.000 1.026 104 S CA 1.723 59.934 58.200 0.017 0.000 0.981 104 S CB -0.490 62.719 63.200 0.014 0.000 0.818 104 S HN 0.811 nan 8.310 nan 0.000 0.472 105 G N 1.018 109.835 108.800 0.028 0.000 2.184 105 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.264 105 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.264 105 G C 0.612 175.538 174.900 0.043 0.000 0.975 105 G CA 0.573 45.696 45.100 0.037 0.000 0.642 105 G HN 0.522 nan 8.290 nan 0.000 0.536 106 L N -0.222 121.024 121.223 0.037 0.000 2.005 106 L HA -0.033 4.305 4.340 -0.003 0.000 0.207 106 L C 3.078 179.988 176.870 0.067 0.000 1.072 106 L CA 2.181 57.047 54.840 0.044 0.000 0.744 106 L CB -0.903 41.170 42.059 0.024 0.000 0.895 106 L HN 0.281 nan 8.230 nan 0.000 0.433 107 T N 0.102 114.688 114.554 0.054 0.000 2.788 107 T HA -0.172 4.176 4.350 -0.003 0.000 0.268 107 T C 1.796 176.564 174.700 0.113 0.000 1.044 107 T CA 1.200 63.347 62.100 0.079 0.000 1.139 107 T CB -0.193 68.701 68.868 0.042 0.000 0.867 107 T HN 0.065 nan 8.240 nan 0.000 0.454 108 L N 0.895 122.166 121.223 0.079 0.000 2.093 108 L HA 0.077 4.415 4.340 -0.003 0.000 0.208 108 L C 2.596 179.498 176.870 0.053 0.000 1.085 108 L CA 1.546 56.428 54.840 0.069 0.000 0.755 108 L CB -1.029 41.073 42.059 0.071 0.000 0.904 108 L HN 0.145 nan 8.230 nan 0.000 0.435 109 S N -1.867 113.872 115.700 0.065 0.000 2.368 109 S HA -0.262 4.206 4.470 -0.003 0.000 0.225 109 S C 2.083 176.711 174.600 0.046 0.000 1.030 109 S CA 1.283 59.515 58.200 0.052 0.000 0.999 109 S CB -0.560 62.677 63.200 0.061 0.000 0.844 109 S HN 0.621 nan 8.310 nan 0.000 0.459 110 Y N 2.004 122.278 120.300 -0.042 0.000 2.128 110 Y HA -0.089 4.459 4.550 -0.003 0.000 0.284 110 Y C 1.863 177.677 175.900 -0.143 0.000 1.154 110 Y CA 1.764 59.825 58.100 -0.065 0.000 1.149 110 Y CB -0.465 37.969 38.460 -0.044 0.000 0.976 110 Y HN 0.240 nan 8.280 nan 0.000 0.505 111 L N -1.224 119.863 121.223 -0.225 0.000 2.017 111 L HA -0.226 4.112 4.340 -0.003 0.000 0.208 111 L C 2.403 178.847 176.870 -0.709 0.000 1.073 111 L CA 1.208 55.713 54.840 -0.558 0.000 0.745 111 L CB -0.884 40.977 42.059 -0.329 0.000 0.894 111 L HN 0.120 nan 8.230 nan 0.000 0.432 112 V N -0.097 119.655 119.914 -0.269 0.000 2.287 112 V HA -0.319 3.800 4.120 -0.003 0.000 0.248 112 V C 1.964 177.996 176.094 -0.103 0.000 1.053 112 V CA 2.047 64.299 62.300 -0.079 0.000 1.027 112 V CB -0.486 31.354 31.823 0.028 0.000 0.646 112 V HN 0.454 nan 8.190 nan 0.000 0.447 113 D N -0.686 119.625 120.400 -0.149 0.000 2.317 113 D HA -0.041 4.597 4.640 -0.003 0.000 0.211 113 D C 1.859 178.081 176.300 -0.129 0.000 0.966 113 D CA 0.477 54.420 54.000 -0.094 0.000 0.876 113 D CB 0.045 40.811 40.800 -0.057 0.000 0.927 113 D HN 0.351 nan 8.370 nan 0.000 0.519 114 L N 0.113 121.131 121.223 -0.342 0.000 2.017 114 L HA -0.132 4.207 4.340 -0.003 0.000 0.208 114 L C 1.777 178.610 176.870 -0.060 0.000 1.073 114 L CA 1.570 56.229 54.840 -0.301 0.000 0.745 114 L CB -0.616 41.072 42.059 -0.619 0.000 0.894 114 L HN -0.154 nan 8.230 nan 0.000 0.432 115 F N 0.242 120.175 119.950 -0.027 0.000 2.234 115 F HA -0.114 4.411 4.527 -0.003 0.000 0.299 115 F C 2.362 178.152 175.800 -0.016 0.000 1.087 115 F CA 1.086 59.075 58.000 -0.017 0.000 1.340 115 F CB -1.031 37.959 39.000 -0.016 0.000 1.031 115 F HN 0.109 nan 8.300 nan 0.000 0.500 116 K N -0.906 119.586 120.400 0.154 0.000 2.057 116 K HA -0.211 4.107 4.320 -0.003 0.000 0.206 116 K C 2.049 178.688 176.600 0.064 0.000 1.050 116 K CA 1.451 57.792 56.287 0.090 0.000 0.935 116 K CB -0.688 31.855 32.500 0.072 0.000 0.715 116 K HN 0.253 nan 8.250 nan 0.000 0.439 117 Y N 2.263 122.563 120.300 -0.000 0.000 2.165 117 Y HA -0.192 4.356 4.550 -0.003 0.000 0.286 117 Y C 1.486 177.397 175.900 0.017 0.000 1.155 117 Y CA 1.516 59.611 58.100 -0.007 0.000 1.164 117 Y CB -0.088 38.348 38.460 -0.040 0.000 0.978 117 Y HN -0.128 nan 8.280 nan 0.000 0.513 118 R N 1.029 121.401 120.500 -0.213 0.000 2.328 118 R HA 0.010 4.348 4.340 -0.003 0.000 0.206 118 R C 0.166 176.378 176.300 -0.146 0.000 0.990 118 R CA 0.669 56.630 56.100 -0.233 0.000 1.085 118 R CB -0.265 30.035 30.300 -0.001 0.000 0.998 118 R HN 0.275 nan 8.270 nan 0.000 0.484 119 K N -0.893 119.437 120.400 -0.117 0.000 3.251 119 K HA -0.164 4.155 4.320 -0.003 0.000 0.282 119 K C -0.343 176.238 176.600 -0.032 0.000 1.201 119 K CA 0.300 56.543 56.287 -0.073 0.000 0.827 119 K CB -1.649 30.792 32.500 -0.099 0.000 1.286 119 K HN 0.386 nan 8.250 nan 0.000 0.503 120 A N 1.258 124.079 122.820 0.002 0.000 2.520 120 A HA -0.008 4.311 4.320 -0.003 0.000 0.235 120 A C 1.404 178.993 177.584 0.007 0.000 1.065 120 A CA 0.857 52.897 52.037 0.005 0.000 0.764 120 A CB 0.403 19.428 19.000 0.041 0.000 1.002 120 A HN 0.422 nan 8.150 nan 0.000 0.502 121 K N 0.557 120.959 120.400 0.003 0.000 2.057 121 K HA -0.062 4.256 4.320 -0.003 0.000 0.206 121 K C 0.545 177.160 176.600 0.024 0.000 1.050 121 K CA 1.578 57.870 56.287 0.009 0.000 0.935 121 K CB -0.105 32.399 32.500 0.008 0.000 0.715 121 K HN 0.951 nan 8.250 nan 0.000 0.439 122 S N -1.421 114.304 115.700 0.040 0.000 2.588 122 S HA 0.519 4.987 4.470 -0.003 0.000 0.269 122 S C -1.156 173.493 174.600 0.082 0.000 1.157 122 S CA -1.138 57.097 58.200 0.059 0.000 0.824 122 S CB 2.341 65.580 63.200 0.064 0.000 1.126 122 S HN -0.133 nan 8.310 nan 0.000 0.464 123 V N 1.556 121.530 119.914 0.099 0.000 2.569 123 V HA 0.621 4.739 4.120 -0.003 0.000 0.301 123 V C -0.529 175.647 176.094 0.137 0.000 1.044 123 V CA -0.555 61.822 62.300 0.128 0.000 0.874 123 V CB 1.502 33.425 31.823 0.167 0.000 1.002 123 V HN 0.950 nan 8.190 nan 0.000 0.424 124 K N 4.158 124.661 120.400 0.173 0.000 2.400 124 K HA 0.800 5.118 4.320 -0.003 0.000 0.246 124 K C -1.475 175.246 176.600 0.201 0.000 0.995 124 K CA -0.946 55.455 56.287 0.190 0.000 0.840 124 K CB 3.129 35.804 32.500 0.291 0.000 1.293 124 K HN 0.482 nan 8.250 nan 0.000 0.445 125 I N 1.212 121.904 120.570 0.202 0.000 2.498 125 I HA 0.284 4.452 4.170 -0.003 0.000 0.290 125 I C -1.019 175.277 176.117 0.299 0.000 1.032 125 I CA -1.113 60.311 61.300 0.207 0.000 1.073 125 I CB 2.145 40.234 38.000 0.148 0.000 1.251 125 I HN 0.180 nan 8.210 nan 0.000 0.426 126 V N 5.459 125.560 119.914 0.312 0.000 2.448 126 V HA 0.642 4.761 4.120 -0.003 0.000 0.295 126 V C -0.611 175.700 176.094 0.361 0.000 1.025 126 V CA 0.129 62.653 62.300 0.373 0.000 0.859 126 V CB 1.934 33.937 31.823 0.300 0.000 0.988 126 V HN 0.833 nan 8.190 nan 0.000 0.431 127 T N 5.673 120.402 114.554 0.292 0.000 2.861 127 T HA 0.380 4.728 4.350 -0.003 0.000 0.287 127 T C 0.441 175.107 174.700 -0.055 0.000 1.003 127 T CA -0.206 61.995 62.100 0.169 0.000 0.977 127 T CB 1.552 70.478 68.868 0.097 0.000 0.996 127 T HN 0.745 nan 8.240 nan 0.000 0.448 128 L N 5.567 126.490 121.223 -0.500 0.000 2.005 128 L HA 0.390 4.729 4.340 -0.003 0.000 0.207 128 L C 0.019 176.805 176.870 -0.140 0.000 1.072 128 L CA 1.820 56.214 54.840 -0.744 0.000 0.744 128 L CB -0.218 41.225 42.059 -1.026 0.000 0.895 128 L HN 0.603 nan 8.230 nan 0.000 0.433 129 L N -0.135 121.045 121.223 -0.071 0.000 2.346 129 L HA 0.470 4.808 4.340 -0.003 0.000 0.274 129 L C -1.184 175.696 176.870 0.016 0.000 1.007 129 L CA -0.796 54.058 54.840 0.023 0.000 0.818 129 L CB 1.636 43.697 42.059 0.002 0.000 1.284 129 L HN -0.044 nan 8.230 nan 0.000 0.424 130 D N 1.752 122.170 120.400 0.030 0.000 2.780 130 D HA 0.287 4.926 4.640 -0.003 0.000 0.242 130 D C -1.093 175.217 176.300 0.017 0.000 1.135 130 D CA -0.512 53.503 54.000 0.024 0.000 0.859 130 D CB 2.279 43.096 40.800 0.028 0.000 1.530 130 D HN 0.401 nan 8.370 nan 0.000 0.493 131 K N 4.786 125.193 120.400 0.012 0.000 2.687 131 K HA 0.324 4.642 4.320 -0.003 0.000 0.197 131 K C -2.108 174.501 176.600 0.015 0.000 1.049 131 K CA -1.520 54.772 56.287 0.008 0.000 1.030 131 K CB 1.493 33.993 32.500 -0.000 0.000 1.261 131 K HN 0.158 nan 8.250 nan 0.000 0.565 132 P HA -0.093 nan 4.420 nan 0.000 0.229 132 P C 0.985 178.296 177.300 0.018 0.000 1.160 132 P CA 0.979 64.090 63.100 0.018 0.000 0.777 132 P CB 0.105 31.815 31.700 0.016 0.000 0.814 133 T N -4.047 110.518 114.554 0.019 0.000 3.113 133 T HA 0.060 4.408 4.350 -0.003 0.000 0.263 133 T C 1.934 176.646 174.700 0.021 0.000 1.143 133 T CA 1.004 63.116 62.100 0.021 0.000 1.090 133 T CB -1.115 67.767 68.868 0.024 0.000 0.922 133 T HN 0.089 nan 8.240 nan 0.000 0.521 134 G N 0.998 109.810 108.800 0.020 0.000 3.042 134 G HA2 0.102 4.060 3.960 -0.003 0.000 0.212 134 G HA3 0.102 4.060 3.960 -0.003 0.000 0.212 134 G C 0.660 175.571 174.900 0.018 0.000 1.166 134 G CA -0.674 44.437 45.100 0.019 0.000 0.767 134 G HN 0.257 nan 8.290 nan 0.000 0.546 135 R N 0.998 121.509 120.500 0.018 0.000 2.538 135 R HA 0.111 4.449 4.340 -0.003 0.000 0.282 135 R C 0.549 176.859 176.300 0.017 0.000 1.009 135 R CA 0.162 56.273 56.100 0.018 0.000 1.063 135 R CB 0.652 30.963 30.300 0.018 0.000 0.945 135 R HN 0.116 nan 8.270 nan 0.000 0.414 136 K N 1.098 121.508 120.400 0.018 0.000 2.358 136 K HA 0.143 4.461 4.320 -0.003 0.000 0.200 136 K C 0.461 177.072 176.600 0.019 0.000 1.030 136 K CA 0.195 56.492 56.287 0.017 0.000 1.097 136 K CB 0.556 33.065 32.500 0.015 0.000 0.862 136 K HN 0.472 nan 8.250 nan 0.000 0.534 137 V N -1.890 118.037 119.914 0.021 0.000 3.087 137 V HA 0.347 4.465 4.120 -0.003 0.000 0.306 137 V C -1.297 174.810 176.094 0.022 0.000 1.187 137 V CA -1.471 60.843 62.300 0.023 0.000 0.999 137 V CB 2.202 34.042 31.823 0.030 0.000 1.049 137 V HN -0.088 nan 8.190 nan 0.000 0.431 138 D N 2.219 122.631 120.400 0.020 0.000 2.344 138 D HA 0.497 5.135 4.640 -0.003 0.000 0.253 138 D C -0.804 175.509 176.300 0.021 0.000 1.255 138 D CA 0.329 54.340 54.000 0.018 0.000 0.894 138 D CB 0.896 41.705 40.800 0.015 0.000 1.067 138 D HN 0.753 nan 8.370 nan 0.000 0.492 139 L N 3.820 125.057 121.223 0.022 0.000 2.441 139 L HA 0.447 4.786 4.340 -0.003 0.000 0.270 139 L C -1.355 175.530 176.870 0.024 0.000 0.973 139 L CA -0.524 54.332 54.840 0.027 0.000 0.842 139 L CB 1.452 43.532 42.059 0.035 0.000 1.239 139 L HN 0.216 nan 8.230 nan 0.000 0.406 140 K N 4.362 124.773 120.400 0.018 0.000 2.274 140 K HA 0.809 5.127 4.320 -0.003 0.000 0.262 140 K C -0.281 176.327 176.600 0.012 0.000 0.961 140 K CA -0.624 55.669 56.287 0.010 0.000 0.833 140 K CB 1.830 34.328 32.500 -0.003 0.000 1.102 140 K HN 0.724 nan 8.250 nan 0.000 0.436 141 A N 2.573 125.405 122.820 0.020 0.000 2.445 141 A HA 0.054 4.372 4.320 -0.003 0.000 0.242 141 A C -0.055 177.512 177.584 -0.028 0.000 1.075 141 A CA -0.093 51.963 52.037 0.032 0.000 0.777 141 A CB 0.136 19.174 19.000 0.063 0.000 1.013 141 A HN 0.846 nan 8.150 nan 0.000 0.493 142 D N -0.980 119.378 120.400 -0.070 0.000 2.240 142 D HA 0.136 4.774 4.640 -0.003 0.000 0.206 142 D C -0.715 175.287 176.300 -0.496 0.000 0.963 142 D CA 1.489 55.298 54.000 -0.318 0.000 0.863 142 D CB 0.040 40.579 40.800 -0.436 0.000 0.973 142 D HN 0.580 nan 8.370 nan 0.000 0.501 143 Y N -0.246 120.096 120.300 0.070 0.000 2.406 143 Y HA 0.566 5.114 4.550 -0.003 0.000 0.340 143 Y C -0.594 175.344 175.900 0.063 0.000 0.975 143 Y CA -1.177 56.964 58.100 0.068 0.000 1.056 143 Y CB 1.922 40.441 38.460 0.098 0.000 1.210 143 Y HN -0.373 nan 8.280 nan 0.000 0.448 144 V N 2.047 122.050 119.914 0.149 0.000 2.709 144 V HA 0.507 4.626 4.120 -0.003 0.000 0.308 144 V C 0.515 176.583 176.094 -0.045 0.000 1.062 144 V CA -0.362 61.971 62.300 0.056 0.000 0.901 144 V CB 1.848 33.682 31.823 0.017 0.000 1.003 144 V HN 1.043 nan 8.190 nan 0.000 0.425 145 G N 3.300 112.029 108.800 -0.119 0.000 2.473 145 G HA2 0.133 4.092 3.960 -0.003 0.000 0.212 145 G HA3 0.133 4.092 3.960 -0.003 0.000 0.212 145 G C -0.048 174.378 174.900 -0.789 0.000 1.211 145 G CA 0.739 45.580 45.100 -0.433 0.000 0.813 145 G HN 0.445 nan 8.290 nan 0.000 0.541 146 F N -0.435 119.490 119.950 -0.041 0.000 2.591 146 F HA 0.471 4.996 4.527 -0.004 0.000 0.309 146 F C -0.543 175.235 175.800 -0.036 0.000 1.098 146 F CA -0.839 57.140 58.000 -0.036 0.000 0.937 146 F CB 2.218 41.187 39.000 -0.051 0.000 1.250 146 F HN -0.273 nan 8.300 nan 0.000 0.447 147 T N 3.151 117.792 114.554 0.146 0.000 2.743 147 T HA 0.641 4.989 4.350 -0.003 0.000 0.292 147 T C -0.279 174.456 174.700 0.059 0.000 0.972 147 T CA -0.468 61.676 62.100 0.074 0.000 0.967 147 T CB 1.000 69.896 68.868 0.047 0.000 0.926 147 T HN 0.295 nan 8.240 nan 0.000 0.459 148 V N 6.010 125.934 119.914 0.017 0.000 3.103 148 V HA 0.492 4.610 4.120 -0.003 0.000 0.318 148 V C -1.601 174.467 176.094 -0.044 0.000 1.114 148 V CA -1.857 60.417 62.300 -0.044 0.000 1.020 148 V CB 2.253 34.010 31.823 -0.109 0.000 1.085 148 V HN 0.582 nan 8.190 nan 0.000 0.446 149 P HA 0.128 nan 4.420 nan 0.000 0.238 149 P C -0.118 177.210 177.300 0.047 0.000 1.153 149 P CA 0.562 63.675 63.100 0.022 0.000 0.900 149 P CB 0.366 32.134 31.700 0.114 0.000 1.009 150 H N -1.736 117.353 119.070 0.032 0.000 2.569 150 H HA 0.396 4.951 4.556 -0.002 0.000 0.247 150 H C 1.001 176.367 175.328 0.064 0.000 1.346 150 H CA -0.571 55.504 56.048 0.045 0.000 1.502 150 H CB -0.312 29.476 29.762 0.043 0.000 1.512 150 H HN -0.036 nan 8.280 nan 0.000 0.502 151 E N 0.965 121.178 120.200 0.022 0.000 2.641 151 E HA -0.420 3.928 4.350 -0.003 0.000 0.262 151 E C -0.106 176.512 176.600 0.030 0.000 1.187 151 E CA 1.908 58.309 56.400 0.003 0.000 1.187 151 E CB -0.776 28.932 29.700 0.013 0.000 1.002 151 E HN 0.613 nan 8.360 nan 0.000 0.424 152 F N 2.255 122.232 119.950 0.044 0.000 2.670 152 F HA 0.159 4.685 4.527 -0.001 0.000 0.345 152 F C 0.030 175.843 175.800 0.022 0.000 1.303 152 F CA -0.249 57.748 58.000 -0.005 0.000 1.172 152 F CB 0.236 39.191 39.000 -0.075 0.000 1.602 152 F HN 0.068 nan 8.300 nan 0.000 0.679 153 V N 2.176 122.146 119.914 0.094 0.000 3.078 153 V HA 0.878 4.996 4.120 -0.003 0.000 0.311 153 V C -0.859 175.246 176.094 0.019 0.000 1.138 153 V CA -0.893 61.452 62.300 0.075 0.000 1.007 153 V CB 1.492 33.317 31.823 0.003 0.000 1.045 153 V HN 0.160 nan 8.190 nan 0.000 0.432 154 V N -1.126 118.803 119.914 0.025 0.000 3.102 154 V HA 1.130 5.248 4.120 -0.003 0.000 0.312 154 V C 0.256 176.365 176.094 0.025 0.000 1.135 154 V CA -0.134 62.182 62.300 0.025 0.000 1.022 154 V CB 0.983 32.799 31.823 -0.012 0.000 1.056 154 V HN 2.896 nan 8.190 nan 0.000 0.436 155 G N 0.201 109.028 108.800 0.045 0.000 2.570 155 G HA2 0.267 4.225 3.960 -0.003 0.000 0.686 155 G HA3 0.267 4.225 3.960 -0.003 0.000 0.686 155 G C -0.637 174.325 174.900 0.103 0.000 1.257 155 G CA 0.094 45.201 45.100 0.012 0.000 0.846 155 G HN 2.415 nan 8.290 nan 0.000 0.627 156 Y N -0.270 119.995 120.300 -0.059 0.000 3.108 156 Y HA -0.067 4.481 4.550 -0.003 0.000 0.208 156 Y C 2.014 177.930 175.900 0.027 0.000 1.245 156 Y CA 3.421 61.517 58.100 -0.006 0.000 1.171 156 Y CB -1.001 37.459 38.460 -0.001 0.000 1.331 156 Y HN 2.787 nan 8.280 nan 0.000 0.534 157 G N -1.059 107.699 108.800 -0.069 0.000 2.313 157 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.215 157 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.215 157 G C 0.114 175.016 174.900 0.003 0.000 1.023 157 G CA -0.178 44.890 45.100 -0.052 0.000 0.626 157 G HN 0.492 nan 8.290 nan 0.000 0.503 158 L N 2.851 124.092 121.223 0.031 0.000 2.331 158 L HA 0.506 4.844 4.340 -0.003 0.000 0.278 158 L C 0.214 177.123 176.870 0.065 0.000 1.106 158 L CA -0.428 54.432 54.840 0.034 0.000 0.824 158 L CB 0.869 42.944 42.059 0.027 0.000 1.142 158 L HN 0.515 nan 8.230 nan 0.000 0.443 159 D N 2.003 122.440 120.400 0.062 0.000 2.374 159 D HA 0.229 4.868 4.640 -0.003 0.000 0.239 159 D C -1.402 175.004 176.300 0.176 0.000 0.991 159 D CA -0.467 53.606 54.000 0.121 0.000 0.960 159 D CB 2.299 43.129 40.800 0.050 0.000 1.284 159 D HN 0.335 nan 8.370 nan 0.000 0.512 160 Y N 0.833 121.239 120.300 0.178 0.000 2.326 160 Y HA 0.236 4.785 4.550 -0.002 0.000 0.329 160 Y C -0.440 175.554 175.900 0.156 0.000 0.973 160 Y CA -0.908 57.278 58.100 0.142 0.000 1.162 160 Y CB 0.919 39.502 38.460 0.204 0.000 1.147 160 Y HN 0.333 nan 8.280 nan 0.000 0.456 161 K N 5.496 125.569 120.400 -0.546 0.000 3.156 161 K HA -0.257 4.061 4.320 -0.003 0.000 0.266 161 K C 0.134 176.636 176.600 -0.164 0.000 0.966 161 K CA 1.412 57.467 56.287 -0.387 0.000 0.719 161 K CB -1.272 30.956 32.500 -0.452 0.000 1.333 161 K HN 0.985 nan 8.250 nan 0.000 0.468 162 E N -2.706 117.434 120.200 -0.100 0.000 3.799 162 E HA -0.256 4.092 4.350 -0.003 0.000 0.320 162 E C 0.174 176.740 176.600 -0.057 0.000 0.760 162 E CA 1.534 57.895 56.400 -0.064 0.000 1.153 162 E CB -0.855 28.801 29.700 -0.072 0.000 1.589 162 E HN 0.794 nan 8.360 nan 0.000 0.448 163 Q N -1.548 118.221 119.800 -0.051 0.000 2.252 163 Q HA 0.498 4.836 4.340 -0.003 0.000 0.256 163 Q C 0.142 176.126 176.000 -0.026 0.000 1.020 163 Q CA -0.599 55.104 55.803 -0.168 0.000 0.913 163 Q CB 0.732 29.211 28.738 -0.432 0.000 1.286 163 Q HN 0.112 nan 8.270 nan 0.000 0.480 164 Y N -2.040 118.278 120.300 0.029 0.000 4.936 164 Y HA -0.297 4.253 4.550 -0.001 0.000 0.260 164 Y C 1.303 177.193 175.900 -0.017 0.000 0.928 164 Y CA 0.848 58.958 58.100 0.017 0.000 1.869 164 Y CB -1.386 37.108 38.460 0.056 0.000 1.344 164 Y HN 0.590 nan 8.280 nan 0.000 0.521 165 R N 1.166 121.709 120.500 0.073 0.000 2.148 165 R HA -0.080 4.258 4.340 -0.003 0.000 0.227 165 R C 1.602 177.898 176.300 -0.006 0.000 1.103 165 R CA 1.365 57.481 56.100 0.026 0.000 0.983 165 R CB -0.320 29.976 30.300 -0.008 0.000 0.874 165 R HN 0.660 nan 8.270 nan 0.000 0.451 166 N N 1.145 119.839 118.700 -0.011 0.000 2.461 166 N HA -0.050 4.688 4.740 -0.003 0.000 0.188 166 N C 0.346 175.845 175.510 -0.018 0.000 1.134 166 N CA 0.206 53.244 53.050 -0.020 0.000 0.878 166 N CB -0.039 38.433 38.487 -0.024 0.000 0.972 166 N HN 0.141 nan 8.380 nan 0.000 0.456 167 L N 1.808 123.001 121.223 -0.049 0.000 2.485 167 L HA 0.097 4.435 4.340 -0.003 0.000 0.275 167 L C -1.055 175.739 176.870 -0.127 0.000 1.207 167 L CA -1.000 53.716 54.840 -0.206 0.000 0.855 167 L CB 0.508 42.286 42.059 -0.469 0.000 1.114 167 L HN -0.026 nan 8.230 nan 0.000 0.485 168 P HA 0.009 nan 4.420 nan 0.000 0.257 168 P C -0.995 176.353 177.300 0.079 0.000 1.281 168 P CA 0.549 63.715 63.100 0.110 0.000 0.826 168 P CB 0.022 31.810 31.700 0.147 0.000 1.237 169 Y N -3.381 116.957 120.300 0.062 0.000 2.715 169 Y HA 0.666 5.214 4.550 -0.004 0.000 0.331 169 Y C -0.928 174.969 175.900 -0.006 0.000 1.197 169 Y CA -1.956 56.119 58.100 -0.043 0.000 1.079 169 Y CB 0.440 38.873 38.460 -0.044 0.000 1.298 169 Y HN -0.426 nan 8.280 nan 0.000 0.477 170 V N 1.531 121.539 119.914 0.157 0.000 2.398 170 V HA 0.841 4.959 4.120 -0.003 0.000 0.286 170 V C 0.181 176.388 176.094 0.189 0.000 1.026 170 V CA 0.145 62.496 62.300 0.085 0.000 0.868 170 V CB 0.713 32.511 31.823 -0.042 0.000 0.982 170 V HN 1.147 nan 8.190 nan 0.000 0.443 171 G N 3.109 112.017 108.800 0.181 0.000 2.798 171 G HA2 0.700 4.658 3.960 -0.003 0.000 0.286 171 G HA3 0.700 4.658 3.960 -0.003 0.000 0.286 171 G C -1.585 173.382 174.900 0.111 0.000 1.389 171 G CA -0.626 44.581 45.100 0.179 0.000 0.894 171 G HN 0.490 nan 8.290 nan 0.000 0.488 172 V N 0.678 120.657 119.914 0.107 0.000 2.459 172 V HA 0.420 4.538 4.120 -0.003 0.000 0.295 172 V C 0.267 176.396 176.094 0.058 0.000 1.029 172 V CA -0.602 61.766 62.300 0.114 0.000 0.874 172 V CB 1.384 33.285 31.823 0.131 0.000 0.985 172 V HN 0.579 nan 8.190 nan 0.000 0.438 173 L N 3.740 124.999 121.223 0.060 0.000 2.452 173 L HA 0.336 4.674 4.340 -0.003 0.000 0.267 173 L C 0.676 177.568 176.870 0.038 0.000 1.188 173 L CA -0.317 54.530 54.840 0.012 0.000 0.821 173 L CB 0.453 42.538 42.059 0.042 0.000 1.102 173 L HN 0.574 nan 8.230 nan 0.000 0.470 174 K N 2.529 122.910 120.400 -0.031 0.000 2.295 174 K HA 0.096 4.414 4.320 -0.003 0.000 0.270 174 K C -1.626 174.833 176.600 -0.236 0.000 1.011 174 K CA -1.357 54.876 56.287 -0.090 0.000 0.953 174 K CB 0.574 33.025 32.500 -0.083 0.000 0.956 174 K HN 0.268 nan 8.250 nan 0.000 0.477 175 P HA -0.225 nan 4.420 nan 0.000 0.217 175 P C 1.081 177.919 177.300 -0.769 0.000 1.148 175 P CA 1.374 64.043 63.100 -0.717 0.000 0.828 175 P CB 0.145 31.616 31.700 -0.382 0.000 0.783 176 S N -1.559 113.906 115.700 -0.392 0.000 2.447 176 S HA -0.101 4.367 4.470 -0.003 0.000 0.233 176 S C 1.930 176.389 174.600 -0.234 0.000 1.006 176 S CA 1.088 59.129 58.200 -0.265 0.000 0.957 176 S CB -1.672 61.444 63.200 -0.140 0.000 0.773 176 S HN -0.036 nan 8.310 nan 0.000 0.507 177 V N 1.420 121.183 119.914 -0.251 0.000 2.343 177 V HA -0.144 3.975 4.120 -0.003 0.000 0.247 177 V C 2.299 178.341 176.094 -0.086 0.000 1.051 177 V CA 1.968 64.207 62.300 -0.101 0.000 1.036 177 V CB -1.029 30.764 31.823 -0.049 0.000 0.654 177 V HN 0.890 nan 8.190 nan 0.000 0.451 178 Y N -0.315 119.893 120.300 -0.153 0.000 2.445 178 Y HA 0.546 5.092 4.550 -0.006 0.000 0.247 178 Y C 0.885 176.817 175.900 0.052 0.000 1.129 178 Y CA -0.072 57.974 58.100 -0.089 0.000 1.251 178 Y CB -0.283 38.055 38.460 -0.203 0.000 1.176 178 Y HN 0.266 nan 8.280 nan 0.000 0.522 179 S N 0.000 115.530 115.700 -0.284 0.000 2.498 179 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 179 S CA 0.000 58.130 58.200 -0.117 0.000 1.107 179 S CB 0.000 63.105 63.200 -0.159 0.000 0.593 179 S HN 0.000 nan 8.310 nan 0.000 0.517