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 3ag3_1_D DATA FIRST_RESID 4 DATA SEQUENCE SVVKSEDYAL PSYVDRRDYP LPDVAHVKNL SASQKALKEK EKASWSSLSI DATA SEQUENCE DEKVELYRLK FKESFAEMNR STNEWKTVVG AAMFFIGFTA LLLIWEKHYV DATA SEQUENCE YGPIPHTFEE EWVAKQTKRM LDMKVAPIQG FSAKWDYDKN EWKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.572 174.600 -0.046 0.000 1.055 4 S CA 0.000 58.142 58.200 -0.096 0.000 1.107 4 S CB 0.000 63.120 63.200 -0.133 0.000 0.593 5 V N 4.010 123.907 119.914 -0.029 0.000 2.540 5 V HA 0.176 4.296 4.120 -0.000 0.000 0.297 5 V C 0.033 176.128 176.094 0.001 0.000 1.024 5 V CA 0.280 62.574 62.300 -0.009 0.000 1.105 5 V CB 0.815 32.634 31.823 -0.007 0.000 0.938 5 V HN 0.295 nan 8.190 nan 0.000 0.482 6 V N 6.948 126.872 119.914 0.015 0.000 2.465 6 V HA 0.368 4.488 4.120 -0.000 0.000 0.279 6 V C 0.357 176.468 176.094 0.028 0.000 1.045 6 V CA -0.644 61.672 62.300 0.027 0.000 0.938 6 V CB 1.086 32.935 31.823 0.044 0.000 0.986 6 V HN 0.839 nan 8.190 nan 0.000 0.467 7 K N 2.517 122.934 120.400 0.029 0.000 2.238 7 K HA 0.487 4.807 4.320 -0.000 0.000 0.239 7 K C 0.909 177.542 176.600 0.055 0.000 0.987 7 K CA -0.744 55.563 56.287 0.033 0.000 0.857 7 K CB 1.797 34.310 32.500 0.022 0.000 1.154 7 K HN 0.474 nan 8.250 nan 0.000 0.439 8 S N 1.403 117.140 115.700 0.063 0.000 2.399 8 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 8 S C 1.366 176.061 174.600 0.158 0.000 1.022 8 S CA 1.365 59.625 58.200 0.099 0.000 0.983 8 S CB -0.086 63.160 63.200 0.078 0.000 0.803 8 S HN 0.659 nan 8.310 nan 0.000 0.480 9 E N 0.897 121.154 120.200 0.095 0.000 2.481 9 E HA -0.052 4.298 4.350 -0.000 0.000 0.195 9 E C -0.110 176.484 176.600 -0.009 0.000 1.047 9 E CA 0.490 56.936 56.400 0.075 0.000 0.867 9 E CB -0.233 29.492 29.700 0.041 0.000 0.858 9 E HN 0.414 nan 8.360 nan 0.000 0.513 10 D N 1.292 121.697 120.400 0.007 0.000 2.324 10 D HA -0.051 4.589 4.640 -0.000 0.000 0.235 10 D C 1.370 177.635 176.300 -0.058 0.000 1.095 10 D CA 0.047 54.022 54.000 -0.042 0.000 0.871 10 D CB -0.368 40.428 40.800 -0.007 0.000 0.906 10 D HN 0.457 nan 8.370 nan 0.000 0.522 11 Y N 0.580 120.884 120.300 0.006 0.000 2.256 11 Y HA -0.037 4.513 4.550 -0.000 0.000 0.288 11 Y C 2.066 177.968 175.900 0.004 0.000 1.155 11 Y CA 1.010 59.113 58.100 0.004 0.000 1.203 11 Y CB -0.585 37.876 38.460 0.001 0.000 0.980 11 Y HN -0.047 nan 8.280 nan 0.000 0.530 12 A N 0.991 123.426 122.820 -0.641 0.000 2.238 12 A HA 0.277 4.597 4.320 -0.000 0.000 0.208 12 A C 0.631 178.123 177.584 -0.153 0.000 1.177 12 A CA -0.143 51.669 52.037 -0.374 0.000 0.804 12 A CB -0.675 18.002 19.000 -0.538 0.000 0.823 12 A HN 0.415 nan 8.150 nan 0.000 0.482 13 L N 0.253 121.407 121.223 -0.115 0.000 2.360 13 L HA 0.377 4.717 4.340 -0.000 0.000 0.271 13 L C -2.226 174.639 176.870 -0.008 0.000 1.057 13 L CA -2.320 52.488 54.840 -0.054 0.000 0.803 13 L CB 0.942 42.970 42.059 -0.051 0.000 1.207 13 L HN -0.003 nan 8.230 nan 0.000 0.445 14 P HA 0.037 nan 4.420 nan 0.000 0.265 14 P C -0.947 176.380 177.300 0.044 0.000 1.187 14 P CA 0.002 63.120 63.100 0.030 0.000 0.766 14 P CB 0.627 32.350 31.700 0.038 0.000 0.820 15 S N 1.655 117.388 115.700 0.055 0.000 2.671 15 S HA 0.531 5.001 4.470 -0.000 0.000 0.299 15 S C -1.227 173.442 174.600 0.116 0.000 1.116 15 S CA -0.841 57.411 58.200 0.087 0.000 0.912 15 S CB 0.858 64.102 63.200 0.074 0.000 1.130 15 S HN 0.374 nan 8.310 nan 0.000 0.501 16 Y N 1.299 121.636 120.300 0.061 0.000 2.299 16 Y HA 0.577 5.127 4.550 -0.000 0.000 0.326 16 Y C -0.464 175.481 175.900 0.075 0.000 1.164 16 Y CA -0.217 57.933 58.100 0.084 0.000 1.234 16 Y CB 1.021 39.538 38.460 0.095 0.000 1.219 16 Y HN 0.753 nan 8.280 nan 0.000 0.497 17 V N 2.113 121.700 119.914 -0.546 0.000 2.888 17 V HA 0.443 4.563 4.120 -0.000 0.000 0.309 17 V C -1.466 174.380 176.094 -0.413 0.000 1.114 17 V CA -1.089 61.054 62.300 -0.261 0.000 0.940 17 V CB 2.048 33.782 31.823 -0.148 0.000 1.021 17 V HN 0.677 nan 8.190 nan 0.000 0.426 18 D N 3.414 123.739 120.400 -0.124 0.000 2.412 18 D HA 0.534 5.174 4.640 -0.000 0.000 0.224 18 D C -0.309 175.911 176.300 -0.132 0.000 1.093 18 D CA -0.072 53.872 54.000 -0.093 0.000 0.850 18 D CB 1.202 42.020 40.800 0.031 0.000 1.046 18 D HN 0.550 nan 8.370 nan 0.000 0.507 19 R N 2.168 122.574 120.500 -0.156 0.000 2.574 19 R HA 0.319 4.659 4.340 -0.000 0.000 0.288 19 R C 0.952 177.125 176.300 -0.212 0.000 1.004 19 R CA -0.685 55.331 56.100 -0.140 0.000 0.895 19 R CB 2.119 32.396 30.300 -0.039 0.000 1.191 19 R HN 0.166 nan 8.270 nan 0.000 0.444 20 R N 0.736 121.066 120.500 -0.284 0.000 2.105 20 R HA -0.158 4.182 4.340 -0.000 0.000 0.239 20 R C 0.984 177.329 176.300 0.076 0.000 1.135 20 R CA 1.985 57.908 56.100 -0.294 0.000 0.967 20 R CB -0.035 30.231 30.300 -0.057 0.000 0.861 20 R HN 0.620 nan 8.270 nan 0.000 0.442 21 D N -1.478 118.957 120.400 0.060 0.000 2.339 21 D HA -0.119 4.521 4.640 -0.000 0.000 0.217 21 D C -0.211 176.197 176.300 0.181 0.000 1.050 21 D CA 0.174 54.240 54.000 0.110 0.000 0.856 21 D CB 0.020 40.864 40.800 0.072 0.000 0.922 21 D HN 0.237 nan 8.370 nan 0.000 0.518 22 Y N 1.294 121.591 120.300 -0.005 0.000 2.490 22 Y HA 0.281 4.831 4.550 -0.000 0.000 0.346 22 Y C -2.001 173.907 175.900 0.013 0.000 1.023 22 Y CA -2.011 56.087 58.100 -0.002 0.000 1.142 22 Y CB 1.427 39.865 38.460 -0.037 0.000 1.126 22 Y HN -0.203 nan 8.280 nan 0.000 0.647 23 P HA -0.078 nan 4.420 nan 0.000 0.223 23 P C -0.096 177.230 177.300 0.043 0.000 1.151 23 P CA 1.054 64.224 63.100 0.117 0.000 0.787 23 P CB 0.805 32.636 31.700 0.219 0.000 0.788 24 L N 1.911 123.082 121.223 -0.087 0.000 2.371 24 L HA 0.389 4.729 4.340 -0.000 0.000 0.262 24 L C -2.165 174.613 176.870 -0.153 0.000 1.054 24 L CA -2.151 52.692 54.840 0.004 0.000 0.924 24 L CB 1.014 43.069 42.059 -0.008 0.000 1.295 24 L HN -0.127 nan 8.230 nan 0.000 0.441 25 P HA 0.105 nan 4.420 nan 0.000 0.274 25 P C -0.104 177.232 177.300 0.060 0.000 1.260 25 P CA -0.332 62.791 63.100 0.038 0.000 0.793 25 P CB 1.175 32.763 31.700 -0.188 0.000 1.048 26 D N -1.352 119.133 120.400 0.141 0.000 2.312 26 D HA 0.006 4.646 4.640 -0.000 0.000 0.211 26 D C 0.744 177.090 176.300 0.076 0.000 0.964 26 D CA 0.912 54.977 54.000 0.109 0.000 0.877 26 D CB -0.036 40.840 40.800 0.126 0.000 0.924 26 D HN 0.246 nan 8.370 nan 0.000 0.515 27 V N -3.463 116.511 119.914 0.100 0.000 3.130 27 V HA 0.841 4.961 4.120 -0.000 0.000 0.310 27 V C -0.496 175.681 176.094 0.137 0.000 1.158 27 V CA -1.551 60.807 62.300 0.097 0.000 1.029 27 V CB 1.599 33.487 31.823 0.107 0.000 1.057 27 V HN -0.066 nan 8.190 nan 0.000 0.436 28 A N 0.093 122.944 122.820 0.051 0.000 2.351 28 A HA 0.505 4.825 4.320 -0.000 0.000 0.257 28 A C 0.905 178.506 177.584 0.028 0.000 1.087 28 A CA 0.529 52.561 52.037 -0.008 0.000 0.798 28 A CB -0.128 18.815 19.000 -0.094 0.000 1.033 28 A HN 1.475 nan 8.150 nan 0.000 0.488 29 H N 1.453 120.390 119.070 -0.223 0.000 2.352 29 H HA -0.068 4.488 4.556 -0.000 0.000 0.299 29 H C 0.165 175.338 175.328 -0.258 0.000 1.097 29 H CA 2.300 58.049 56.048 -0.499 0.000 1.311 29 H CB -0.070 29.329 29.762 -0.604 0.000 1.377 29 H HN 0.217 nan 8.280 nan 0.000 0.504 30 V N 2.523 122.220 119.914 -0.361 0.000 2.357 30 V HA 0.162 4.282 4.120 -0.000 0.000 0.284 30 V C 0.843 176.820 176.094 -0.195 0.000 1.018 30 V CA -0.070 62.015 62.300 -0.360 0.000 0.841 30 V CB 1.520 33.155 31.823 -0.314 0.000 0.991 30 V HN 0.597 nan 8.190 nan 0.000 0.437 31 K N 3.353 123.660 120.400 -0.156 0.000 2.308 31 K HA 0.188 4.508 4.320 -0.000 0.000 0.197 31 K C 0.383 176.935 176.600 -0.080 0.000 1.049 31 K CA 0.388 56.617 56.287 -0.097 0.000 0.991 31 K CB 0.280 32.738 32.500 -0.070 0.000 0.836 31 K HN 0.584 nan 8.250 nan 0.000 0.500 32 N N 1.463 120.112 118.700 -0.086 0.000 2.425 32 N HA 0.282 5.022 4.740 -0.000 0.000 0.268 32 N C -1.307 174.162 175.510 -0.068 0.000 0.991 32 N CA -0.595 52.415 53.050 -0.065 0.000 0.931 32 N CB 1.425 39.878 38.487 -0.056 0.000 1.130 32 N HN 0.030 nan 8.380 nan 0.000 0.493 33 L N 1.427 122.618 121.223 -0.054 0.000 2.343 33 L HA 0.433 4.773 4.340 -0.000 0.000 0.275 33 L C 0.968 177.816 176.870 -0.036 0.000 1.056 33 L CA -0.839 53.971 54.840 -0.049 0.000 0.804 33 L CB 1.387 43.421 42.059 -0.041 0.000 1.203 33 L HN 0.568 nan 8.230 nan 0.000 0.440 34 S N 1.353 117.033 115.700 -0.033 0.000 2.596 34 S HA 0.208 4.678 4.470 -0.000 0.000 0.260 34 S C 1.157 175.747 174.600 -0.017 0.000 1.336 34 S CA 0.036 58.222 58.200 -0.023 0.000 0.993 34 S CB 1.375 64.562 63.200 -0.021 0.000 0.923 34 S HN 0.717 nan 8.310 nan 0.000 0.567 35 A N 1.810 124.623 122.820 -0.012 0.000 1.902 35 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 35 A C 2.450 180.030 177.584 -0.005 0.000 1.181 35 A CA 2.011 54.043 52.037 -0.008 0.000 0.623 35 A CB -1.710 17.287 19.000 -0.006 0.000 0.818 35 A HN 1.234 nan 8.150 nan 0.000 0.443 36 S N -0.125 115.572 115.700 -0.005 0.000 2.368 36 S HA -0.248 4.222 4.470 -0.000 0.000 0.224 36 S C 1.958 176.557 174.600 -0.002 0.000 1.029 36 S CA 1.342 59.542 58.200 -0.001 0.000 0.988 36 S CB -0.595 62.605 63.200 0.001 0.000 0.838 36 S HN 0.691 nan 8.310 nan 0.000 0.462 37 Q N 1.499 121.294 119.800 -0.008 0.000 2.096 37 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 37 Q C 2.243 178.236 176.000 -0.011 0.000 0.982 37 Q CA 1.582 57.377 55.803 -0.013 0.000 0.850 37 Q CB -0.297 28.427 28.738 -0.025 0.000 0.901 37 Q HN 0.603 nan 8.270 nan 0.000 0.422 38 K N 0.123 120.517 120.400 -0.010 0.000 2.097 38 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 38 K C 2.049 178.651 176.600 0.003 0.000 1.049 38 K CA 1.167 57.450 56.287 -0.006 0.000 0.933 38 K CB -0.124 32.371 32.500 -0.007 0.000 0.717 38 K HN 0.153 nan 8.250 nan 0.000 0.442 39 A N 1.329 124.152 122.820 0.005 0.000 1.930 39 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 39 A C 2.059 179.655 177.584 0.019 0.000 1.176 39 A CA 0.685 52.729 52.037 0.012 0.000 0.632 39 A CB -0.418 18.588 19.000 0.011 0.000 0.819 39 A HN 0.207 nan 8.150 nan 0.000 0.445 40 L N 0.128 121.360 121.223 0.016 0.000 2.021 40 L HA -0.216 4.124 4.340 -0.000 0.000 0.215 40 L C 2.047 178.934 176.870 0.028 0.000 1.074 40 L CA 2.249 57.101 54.840 0.021 0.000 0.760 40 L CB -0.520 41.545 42.059 0.011 0.000 0.889 40 L HN 0.193 nan 8.230 nan 0.000 0.433 41 K N -0.219 120.193 120.400 0.019 0.000 2.152 41 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 41 K C 2.024 178.651 176.600 0.046 0.000 1.048 41 K CA 1.174 57.477 56.287 0.027 0.000 0.933 41 K CB -0.414 32.092 32.500 0.009 0.000 0.721 41 K HN 0.477 nan 8.250 nan 0.000 0.447 42 E N 0.872 121.095 120.200 0.038 0.000 2.046 42 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 42 E C 2.017 178.653 176.600 0.059 0.000 0.982 42 E CA 0.782 57.207 56.400 0.042 0.000 0.800 42 E CB -0.095 29.621 29.700 0.028 0.000 0.756 42 E HN 0.269 nan 8.360 nan 0.000 0.449 43 K N 1.178 121.614 120.400 0.060 0.000 2.113 43 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 43 K C 2.031 178.714 176.600 0.138 0.000 1.047 43 K CA 1.554 57.889 56.287 0.079 0.000 0.928 43 K CB -0.051 32.490 32.500 0.068 0.000 0.716 43 K HN 0.026 nan 8.250 nan 0.000 0.446 44 E N 0.490 120.785 120.200 0.158 0.000 2.273 44 E HA -0.202 4.148 4.350 -0.000 0.000 0.198 44 E C 1.047 177.859 176.600 0.355 0.000 1.002 44 E CA 1.184 57.759 56.400 0.291 0.000 0.828 44 E CB 0.177 29.989 29.700 0.187 0.000 0.747 44 E HN 0.283 nan 8.360 nan 0.000 0.491 45 K N -0.256 120.252 120.400 0.181 0.000 2.486 45 K HA 0.084 4.404 4.320 -0.000 0.000 0.194 45 K C 0.571 177.195 176.600 0.040 0.000 1.033 45 K CA 0.244 56.596 56.287 0.109 0.000 1.004 45 K CB 0.509 33.048 32.500 0.065 0.000 0.798 45 K HN 0.038 nan 8.250 nan 0.000 0.495 46 A N 0.956 123.814 122.820 0.064 0.000 2.326 46 A HA 0.309 4.629 4.320 -0.000 0.000 0.303 46 A C -0.128 177.441 177.584 -0.024 0.000 1.164 46 A CA -0.551 51.491 52.037 0.008 0.000 0.929 46 A CB 0.771 19.790 19.000 0.030 0.000 1.363 46 A HN 0.077 nan 8.150 nan 0.000 0.498 47 S N -0.777 114.894 115.700 -0.047 0.000 2.546 47 S HA 0.012 4.482 4.470 -0.000 0.000 0.290 47 S C 0.427 175.075 174.600 0.080 0.000 1.290 47 S CA -0.139 58.012 58.200 -0.082 0.000 1.069 47 S CB -0.172 63.007 63.200 -0.035 0.000 0.846 47 S HN 0.510 nan 8.310 nan 0.000 0.495 48 W N 3.118 124.427 121.300 0.016 0.000 2.595 48 W HA 0.031 4.691 4.660 -0.000 0.000 0.257 48 W C 2.333 178.863 176.519 0.018 0.000 1.267 48 W CA 0.221 57.578 57.345 0.020 0.000 1.300 48 W CB -1.841 27.634 29.460 0.026 0.000 1.120 48 W HN 0.679 nan 8.180 nan 0.000 0.618 49 S N 0.095 115.915 115.700 0.199 0.000 2.442 49 S HA -0.134 4.336 4.470 -0.000 0.000 0.236 49 S C 1.729 176.388 174.600 0.098 0.000 1.007 49 S CA 1.430 59.703 58.200 0.122 0.000 0.965 49 S CB -0.311 62.931 63.200 0.071 0.000 0.773 49 S HN 0.131 nan 8.310 nan 0.000 0.504 50 S N 0.808 116.569 115.700 0.101 0.000 2.603 50 S HA 0.214 4.684 4.470 -0.000 0.000 0.220 50 S C 0.255 174.905 174.600 0.083 0.000 0.967 50 S CA 0.077 58.324 58.200 0.078 0.000 0.920 50 S CB -0.084 63.156 63.200 0.066 0.000 0.773 50 S HN 0.172 nan 8.310 nan 0.000 0.529 51 L N 2.706 123.994 121.223 0.108 0.000 2.375 51 L HA 0.405 4.745 4.340 -0.000 0.000 0.271 51 L C 0.902 177.807 176.870 0.058 0.000 1.107 51 L CA -0.307 54.583 54.840 0.084 0.000 0.806 51 L CB 0.930 43.045 42.059 0.093 0.000 1.146 51 L HN 0.173 nan 8.230 nan 0.000 0.447 52 S N 2.765 118.490 115.700 0.041 0.000 2.655 52 S HA 0.339 4.809 4.470 -0.000 0.000 0.265 52 S C 1.487 176.100 174.600 0.023 0.000 1.240 52 S CA -0.758 57.460 58.200 0.030 0.000 0.986 52 S CB 0.773 63.987 63.200 0.024 0.000 0.985 52 S HN 0.405 nan 8.310 nan 0.000 0.562 53 I N 1.073 121.653 120.570 0.016 0.000 2.194 53 I HA -0.176 3.994 4.170 -0.000 0.000 0.246 53 I C 1.775 177.896 176.117 0.007 0.000 1.093 53 I CA 1.624 62.928 61.300 0.007 0.000 1.355 53 I CB -1.466 36.536 38.000 0.003 0.000 1.046 53 I HN 0.651 nan 8.210 nan 0.000 0.413 54 D N 0.467 120.873 120.400 0.011 0.000 2.183 54 D HA -0.126 4.514 4.640 -0.000 0.000 0.203 54 D C 2.178 178.489 176.300 0.018 0.000 0.969 54 D CA 0.859 54.867 54.000 0.014 0.000 0.842 54 D CB -0.005 40.804 40.800 0.014 0.000 0.957 54 D HN 0.450 nan 8.370 nan 0.000 0.484 55 E N 0.603 120.813 120.200 0.017 0.000 2.072 55 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 55 E C 1.983 178.588 176.600 0.009 0.000 0.982 55 E CA 0.591 57.000 56.400 0.016 0.000 0.803 55 E CB 0.125 29.838 29.700 0.020 0.000 0.755 55 E HN 0.191 nan 8.360 nan 0.000 0.453 56 K N 0.521 120.921 120.400 0.001 0.000 2.074 56 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 56 K C 2.152 178.770 176.600 0.028 0.000 1.048 56 K CA 1.326 57.603 56.287 -0.016 0.000 0.926 56 K CB -0.177 32.307 32.500 -0.025 0.000 0.713 56 K HN -0.016 nan 8.250 nan 0.000 0.444 57 V N 1.539 121.473 119.914 0.033 0.000 2.407 57 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 57 V C 2.296 178.460 176.094 0.117 0.000 1.055 57 V CA 1.616 63.955 62.300 0.065 0.000 1.049 57 V CB -0.316 31.525 31.823 0.031 0.000 0.662 57 V HN 0.336 nan 8.190 nan 0.000 0.455 58 E N -0.113 120.129 120.200 0.070 0.000 2.106 58 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 58 E C 2.245 178.880 176.600 0.058 0.000 0.984 58 E CA 1.017 57.455 56.400 0.063 0.000 0.806 58 E CB -0.069 29.651 29.700 0.033 0.000 0.750 58 E HN 0.526 nan 8.360 nan 0.000 0.458 59 L N -0.045 121.201 121.223 0.038 0.000 2.083 59 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 59 L C 2.510 179.400 176.870 0.032 0.000 1.083 59 L CA 1.173 56.012 54.840 -0.001 0.000 0.752 59 L CB -0.493 41.534 42.059 -0.053 0.000 0.899 59 L HN 0.205 nan 8.230 nan 0.000 0.433 60 Y N 0.712 121.020 120.300 0.014 0.000 2.145 60 Y HA -0.221 4.329 4.550 -0.000 0.000 0.286 60 Y C 2.660 178.653 175.900 0.155 0.000 1.145 60 Y CA 1.471 59.651 58.100 0.133 0.000 1.148 60 Y CB 0.015 38.556 38.460 0.135 0.000 0.981 60 Y HN -0.028 nan 8.280 nan 0.000 0.507 61 R N 0.244 120.903 120.500 0.265 0.000 2.235 61 R HA -0.041 4.299 4.340 -0.000 0.000 0.213 61 R C 2.076 178.442 176.300 0.109 0.000 1.059 61 R CA 0.826 57.047 56.100 0.201 0.000 0.997 61 R CB -0.686 29.735 30.300 0.201 0.000 0.884 61 R HN 0.458 nan 8.270 nan 0.000 0.462 62 L N 0.081 121.305 121.223 0.002 0.000 2.209 62 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 62 L C 2.316 179.096 176.870 -0.150 0.000 1.094 62 L CA 0.933 55.733 54.840 -0.066 0.000 0.790 62 L CB -0.174 41.834 42.059 -0.086 0.000 0.932 62 L HN -0.008 nan 8.230 nan 0.000 0.447 63 K N 0.126 120.343 120.400 -0.305 0.000 2.166 63 K HA 0.060 4.380 4.320 -0.000 0.000 0.201 63 K C 0.048 176.186 176.600 -0.771 0.000 1.052 63 K CA 0.773 56.663 56.287 -0.662 0.000 0.969 63 K CB 0.199 32.094 32.500 -1.009 0.000 0.761 63 K HN 0.000 nan 8.250 nan 0.000 0.459 64 F N -0.076 119.773 119.950 -0.168 0.000 2.577 64 F HA 0.366 4.893 4.527 -0.000 0.000 0.318 64 F C 1.059 176.646 175.800 -0.354 0.000 1.065 64 F CA -1.107 56.795 58.000 -0.162 0.000 0.929 64 F CB 1.930 40.666 39.000 -0.439 0.000 1.237 64 F HN -0.270 nan 8.300 nan 0.000 0.468 65 K N 0.693 120.900 120.400 -0.321 0.000 2.054 65 K HA 0.157 4.477 4.320 -0.000 0.000 0.207 65 K C -0.191 176.314 176.600 -0.159 0.000 1.031 65 K CA 0.758 56.576 56.287 -0.781 0.000 0.952 65 K CB 0.169 32.091 32.500 -0.964 0.000 0.775 65 K HN 0.663 nan 8.250 nan 0.000 0.447 66 E N 1.281 121.501 120.200 0.034 0.000 2.191 66 E HA 0.115 4.465 4.350 -0.000 0.000 0.274 66 E C -0.763 175.959 176.600 0.205 0.000 0.948 66 E CA -0.645 55.814 56.400 0.098 0.000 0.802 66 E CB 1.918 31.647 29.700 0.047 0.000 1.137 66 E HN 0.367 nan 8.360 nan 0.000 0.397 67 S N 1.371 117.214 115.700 0.239 0.000 2.608 67 S HA 0.096 4.566 4.470 -0.000 0.000 0.261 67 S C 0.844 175.556 174.600 0.188 0.000 1.314 67 S CA -0.420 57.942 58.200 0.271 0.000 0.992 67 S CB 0.327 63.585 63.200 0.098 0.000 0.935 67 S HN 0.451 nan 8.310 nan 0.000 0.564 68 F N 1.139 121.092 119.950 0.005 0.000 2.126 68 F HA -0.035 4.492 4.527 -0.000 0.000 0.299 68 F C 2.839 178.633 175.800 -0.010 0.000 1.096 68 F CA 1.604 59.596 58.000 -0.014 0.000 1.255 68 F CB -1.296 37.683 39.000 -0.035 0.000 0.997 68 F HN 0.783 nan 8.300 nan 0.000 0.479 69 A N -0.223 122.693 122.820 0.160 0.000 1.883 69 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 69 A C 2.129 179.742 177.584 0.049 0.000 1.186 69 A CA 2.083 54.168 52.037 0.080 0.000 0.624 69 A CB -0.851 18.175 19.000 0.043 0.000 0.822 69 A HN 0.465 nan 8.150 nan 0.000 0.444 70 E N -0.490 119.737 120.200 0.045 0.000 2.072 70 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 70 E C 2.183 178.789 176.600 0.009 0.000 0.985 70 E CA 1.605 58.022 56.400 0.028 0.000 0.801 70 E CB -0.334 29.389 29.700 0.038 0.000 0.750 70 E HN 0.908 nan 8.360 nan 0.000 0.452 71 M N -0.078 119.513 119.600 -0.016 0.000 2.419 71 M HA 0.055 4.535 4.480 -0.000 0.000 0.264 71 M C 0.869 177.138 176.300 -0.051 0.000 1.082 71 M CA 1.273 56.542 55.300 -0.051 0.000 1.119 71 M CB 0.151 32.677 32.600 -0.124 0.000 1.398 71 M HN -0.160 nan 8.290 nan 0.000 0.453 72 N N 2.124 120.803 118.700 -0.035 0.000 2.398 72 N HA 0.068 4.808 4.740 -0.000 0.000 0.188 72 N C -0.064 175.451 175.510 0.008 0.000 1.122 72 N CA 0.123 53.164 53.050 -0.016 0.000 0.866 72 N CB -0.259 38.234 38.487 0.011 0.000 0.970 72 N HN 0.590 nan 8.380 nan 0.000 0.462 73 R N 0.816 121.324 120.500 0.013 0.000 2.679 73 R HA 0.188 4.528 4.340 -0.000 0.000 0.268 73 R C 0.322 176.640 176.300 0.031 0.000 1.044 73 R CA -0.218 55.896 56.100 0.024 0.000 1.105 73 R CB 0.232 30.546 30.300 0.024 0.000 0.989 73 R HN -0.053 nan 8.270 nan 0.000 0.447 74 S N 1.052 116.777 115.700 0.042 0.000 2.632 74 S HA 0.357 4.827 4.470 -0.000 0.000 0.267 74 S C 0.200 174.846 174.600 0.076 0.000 1.276 74 S CA -0.192 58.045 58.200 0.062 0.000 0.998 74 S CB 1.541 64.781 63.200 0.067 0.000 0.953 74 S HN 0.869 nan 8.310 nan 0.000 0.547 75 T N -1.321 113.298 114.554 0.107 0.000 2.864 75 T HA 0.489 4.839 4.350 -0.000 0.000 0.289 75 T C -0.032 174.751 174.700 0.138 0.000 1.082 75 T CA -1.032 61.123 62.100 0.093 0.000 1.009 75 T CB 1.041 69.947 68.868 0.064 0.000 1.234 75 T HN 0.468 nan 8.240 nan 0.000 0.526 76 N N 0.241 118.967 118.700 0.043 0.000 2.314 76 N HA 0.069 4.809 4.740 -0.000 0.000 0.200 76 N C 1.285 176.687 175.510 -0.181 0.000 1.135 76 N CA 0.049 53.046 53.050 -0.089 0.000 0.835 76 N CB 0.166 38.576 38.487 -0.128 0.000 0.989 76 N HN 0.792 nan 8.380 nan 0.000 0.478 77 E N 0.830 121.019 120.200 -0.019 0.000 2.153 77 E HA -0.162 4.189 4.350 -0.000 0.000 0.194 77 E C 1.677 178.276 176.600 -0.003 0.000 0.988 77 E CA 0.846 57.239 56.400 -0.012 0.000 0.811 77 E CB -0.070 29.657 29.700 0.045 0.000 0.746 77 E HN 0.505 nan 8.360 nan 0.000 0.466 78 W N 1.320 122.628 121.300 0.014 0.000 2.350 78 W HA -0.176 4.484 4.660 -0.000 0.000 0.289 78 W C 1.235 177.768 176.519 0.024 0.000 1.215 78 W CA 0.753 58.109 57.345 0.019 0.000 1.236 78 W CB -0.533 28.937 29.460 0.016 0.000 1.130 78 W HN -0.050 nan 8.180 nan 0.000 0.541 79 K N 0.581 120.447 120.400 -0.890 0.000 2.057 79 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 79 K C 2.252 178.663 176.600 -0.315 0.000 1.050 79 K CA 2.285 58.063 56.287 -0.848 0.000 0.935 79 K CB -0.561 31.376 32.500 -0.938 0.000 0.715 79 K HN -0.018 nan 8.250 nan 0.000 0.439 80 T N 1.147 115.570 114.554 -0.218 0.000 2.777 80 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 80 T C 2.060 176.755 174.700 -0.009 0.000 1.040 80 T CA 1.059 63.102 62.100 -0.096 0.000 1.141 80 T CB -0.136 68.688 68.868 -0.073 0.000 0.868 80 T HN -0.062 nan 8.240 nan 0.000 0.444 81 V N 1.137 121.065 119.914 0.024 0.000 2.261 81 V HA -0.138 3.982 4.120 -0.000 0.000 0.246 81 V C 2.654 178.819 176.094 0.117 0.000 1.047 81 V CA 1.395 63.747 62.300 0.086 0.000 1.015 81 V CB -0.710 31.178 31.823 0.108 0.000 0.642 81 V HN 0.295 nan 8.190 nan 0.000 0.446 82 V N 0.832 120.828 119.914 0.136 0.000 2.307 82 V HA -0.148 3.972 4.120 -0.000 0.000 0.245 82 V C 2.647 178.818 176.094 0.129 0.000 1.045 82 V CA 2.152 64.550 62.300 0.163 0.000 1.024 82 V CB -1.388 30.587 31.823 0.254 0.000 0.651 82 V HN 0.615 nan 8.190 nan 0.000 0.449 83 G N -0.343 108.502 108.800 0.075 0.000 2.446 83 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 83 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 83 G C 1.739 176.718 174.900 0.132 0.000 1.168 83 G CA 1.088 46.231 45.100 0.071 0.000 0.771 83 G HN 0.611 nan 8.290 nan 0.000 0.551 84 A N 0.904 123.809 122.820 0.141 0.000 1.968 84 A HA 0.391 4.711 4.320 -0.000 0.000 0.217 84 A C 2.771 180.599 177.584 0.407 0.000 1.169 84 A CA 1.972 54.159 52.037 0.250 0.000 0.638 84 A CB -0.603 18.544 19.000 0.245 0.000 0.812 84 A HN 0.716 nan 8.150 nan 0.000 0.446 85 A N -0.349 122.644 122.820 0.288 0.000 1.898 85 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 85 A C 2.240 179.974 177.584 0.250 0.000 1.181 85 A CA 1.722 53.924 52.037 0.275 0.000 0.620 85 A CB -0.545 18.558 19.000 0.172 0.000 0.819 85 A HN 0.506 nan 8.150 nan 0.000 0.442 86 M N -1.954 117.761 119.600 0.191 0.000 2.108 86 M HA -0.118 4.362 4.480 -0.000 0.000 0.261 86 M C 2.122 178.491 176.300 0.114 0.000 1.066 86 M CA 1.842 57.224 55.300 0.138 0.000 1.107 86 M CB -0.445 32.225 32.600 0.118 0.000 1.356 86 M HN 0.563 nan 8.290 nan 0.000 0.406 87 F N 0.449 120.405 119.950 0.010 0.000 2.134 87 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 87 F C 1.702 177.421 175.800 -0.135 0.000 1.097 87 F CA 1.646 59.581 58.000 -0.109 0.000 1.264 87 F CB -0.352 38.487 39.000 -0.269 0.000 1.001 87 F HN -0.061 nan 8.300 nan 0.000 0.479 88 F N 0.056 120.013 119.950 0.011 0.000 2.259 88 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 88 F C 2.223 178.011 175.800 -0.021 0.000 1.088 88 F CA 1.006 58.979 58.000 -0.046 0.000 1.358 88 F CB -0.496 38.555 39.000 0.084 0.000 1.040 88 F HN -0.074 nan 8.300 nan 0.000 0.505 89 I N -0.302 120.356 120.570 0.148 0.000 2.226 89 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 89 I C 2.777 178.885 176.117 -0.014 0.000 1.100 89 I CA 1.489 62.838 61.300 0.080 0.000 1.374 89 I CB -1.077 36.970 38.000 0.079 0.000 1.057 89 I HN 0.179 nan 8.210 nan 0.000 0.413 90 G N 0.612 109.352 108.800 -0.099 0.000 2.440 90 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.218 90 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.218 90 G C 1.628 176.400 174.900 -0.212 0.000 1.154 90 G CA 0.628 45.631 45.100 -0.162 0.000 0.767 90 G HN 0.368 nan 8.290 nan 0.000 0.552 91 F N 2.210 121.868 119.950 -0.487 0.000 2.171 91 F HA -0.085 4.441 4.527 -0.000 0.000 0.300 91 F C 2.758 178.464 175.800 -0.155 0.000 1.090 91 F CA 2.014 59.780 58.000 -0.389 0.000 1.293 91 F CB -0.459 38.256 39.000 -0.475 0.000 1.013 91 F HN 0.105 nan 8.300 nan 0.000 0.486 92 T N 0.545 115.042 114.554 -0.096 0.000 2.788 92 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 92 T C 2.231 176.821 174.700 -0.183 0.000 1.044 92 T CA 1.352 63.379 62.100 -0.121 0.000 1.139 92 T CB -0.790 68.094 68.868 0.027 0.000 0.867 92 T HN 0.383 nan 8.240 nan 0.000 0.454 93 A N 1.188 123.922 122.820 -0.143 0.000 1.972 93 A HA 0.024 4.344 4.320 -0.000 0.000 0.219 93 A C 2.280 179.783 177.584 -0.135 0.000 1.169 93 A CA 1.061 53.038 52.037 -0.101 0.000 0.635 93 A CB -0.798 18.159 19.000 -0.072 0.000 0.810 93 A HN 0.489 nan 8.150 nan 0.000 0.446 94 L N -0.625 120.450 121.223 -0.246 0.000 2.046 94 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 94 L C 2.532 179.285 176.870 -0.195 0.000 1.077 94 L CA 1.112 55.811 54.840 -0.236 0.000 0.747 94 L CB -0.594 41.247 42.059 -0.364 0.000 0.896 94 L HN 0.393 nan 8.230 nan 0.000 0.432 95 L N -0.574 120.445 121.223 -0.339 0.000 2.046 95 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 95 L C 2.477 179.369 176.870 0.037 0.000 1.077 95 L CA 1.269 55.997 54.840 -0.187 0.000 0.747 95 L CB -0.443 41.481 42.059 -0.226 0.000 0.896 95 L HN 0.296 nan 8.230 nan 0.000 0.432 96 L N -0.698 120.524 121.223 -0.001 0.000 2.217 96 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 96 L C 2.407 179.330 176.870 0.089 0.000 1.107 96 L CA 0.842 55.718 54.840 0.060 0.000 0.783 96 L CB -0.192 41.886 42.059 0.031 0.000 0.919 96 L HN 0.200 nan 8.230 nan 0.000 0.442 97 I N -1.400 119.210 120.570 0.066 0.000 2.252 97 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 97 I C 2.352 178.555 176.117 0.143 0.000 1.102 97 I CA 1.500 62.843 61.300 0.071 0.000 1.385 97 I CB -0.263 37.755 38.000 0.030 0.000 1.064 97 I HN 0.393 nan 8.210 nan 0.000 0.414 98 W N 2.034 123.353 121.300 0.033 0.000 2.355 98 W HA -0.243 4.417 4.660 -0.000 0.000 0.309 98 W C 2.544 179.171 176.519 0.181 0.000 1.206 98 W CA 1.974 59.422 57.345 0.172 0.000 1.284 98 W CB -0.089 29.427 29.460 0.094 0.000 1.145 98 W HN 0.113 nan 8.180 nan 0.000 0.502 99 E N 0.598 121.015 120.200 0.361 0.000 2.051 99 E HA -0.314 4.036 4.350 -0.000 0.000 0.192 99 E C 2.117 178.635 176.600 -0.137 0.000 0.991 99 E CA 1.613 58.057 56.400 0.072 0.000 0.799 99 E CB -0.271 29.462 29.700 0.056 0.000 0.748 99 E HN 0.010 nan 8.360 nan 0.000 0.449 100 K N 0.309 120.722 120.400 0.023 0.000 2.063 100 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 100 K C 2.011 178.570 176.600 -0.068 0.000 1.048 100 K CA 2.140 58.486 56.287 0.099 0.000 0.928 100 K CB -0.665 31.897 32.500 0.104 0.000 0.713 100 K HN 0.271 nan 8.250 nan 0.000 0.442 101 H N -1.737 117.173 119.070 -0.267 0.000 2.333 101 H HA -0.030 4.526 4.556 -0.000 0.000 0.302 101 H C 0.919 175.842 175.328 -0.676 0.000 1.075 101 H CA 2.120 57.867 56.048 -0.502 0.000 1.348 101 H CB 0.031 29.370 29.762 -0.705 0.000 1.393 101 H HN 0.282 nan 8.280 nan 0.000 0.509 102 Y N -1.717 118.254 120.300 -0.547 0.000 2.442 102 Y HA 0.193 4.743 4.550 -0.000 0.000 0.250 102 Y C 1.876 177.453 175.900 -0.539 0.000 1.113 102 Y CA 0.285 57.985 58.100 -0.665 0.000 1.273 102 Y CB 0.916 38.690 38.460 -1.144 0.000 1.138 102 Y HN 0.082 nan 8.280 nan 0.000 0.522 103 V N -2.414 117.293 119.914 -0.346 0.000 2.911 103 V HA 0.017 4.137 4.120 -0.000 0.000 0.237 103 V C 0.113 176.111 176.094 -0.159 0.000 1.156 103 V CA 0.079 62.218 62.300 -0.269 0.000 1.180 103 V CB -0.179 31.425 31.823 -0.364 0.000 0.932 103 V HN 0.031 nan 8.190 nan 0.000 0.483 104 Y N 0.990 121.220 120.300 -0.116 0.000 2.335 104 Y HA 0.522 5.072 4.550 -0.000 0.000 0.331 104 Y C 1.169 176.991 175.900 -0.130 0.000 1.094 104 Y CA -0.137 57.902 58.100 -0.102 0.000 1.253 104 Y CB 1.062 39.462 38.460 -0.100 0.000 1.203 104 Y HN 0.266 nan 8.280 nan 0.000 0.508 105 G N 3.599 112.448 108.800 0.081 0.000 2.510 105 G HA2 0.369 4.329 3.960 -0.000 0.000 0.280 105 G HA3 0.369 4.329 3.960 -0.000 0.000 0.280 105 G C -2.479 172.395 174.900 -0.043 0.000 1.386 105 G CA -1.250 43.842 45.100 -0.013 0.000 1.047 105 G HN 0.416 nan 8.290 nan 0.000 0.527 106 P HA 0.193 nan 4.420 nan 0.000 0.268 106 P C 0.337 177.580 177.300 -0.096 0.000 1.205 106 P CA -0.070 62.988 63.100 -0.071 0.000 0.771 106 P CB 0.714 32.387 31.700 -0.046 0.000 0.858 107 I N 0.390 120.877 120.570 -0.139 0.000 3.079 107 I HA 0.448 4.618 4.170 -0.000 0.000 0.295 107 I C -2.174 173.916 176.117 -0.044 0.000 1.094 107 I CA -2.492 58.699 61.300 -0.182 0.000 1.295 107 I CB -0.748 37.009 38.000 -0.405 0.000 1.443 107 I HN 0.132 nan 8.210 nan 0.000 0.607 108 P HA 0.058 nan 4.420 nan 0.000 0.270 108 P C -0.213 177.115 177.300 0.046 0.000 1.223 108 P CA 0.118 63.251 63.100 0.055 0.000 0.785 108 P CB 0.256 31.973 31.700 0.028 0.000 0.923 109 H N -1.767 117.227 119.070 -0.127 0.000 2.545 109 H HA -0.074 4.482 4.556 -0.000 0.000 0.282 109 H C 1.098 176.201 175.328 -0.375 0.000 1.020 109 H CA 1.321 57.258 56.048 -0.185 0.000 1.243 109 H CB -1.010 28.617 29.762 -0.225 0.000 1.377 109 H HN 0.302 nan 8.280 nan 0.000 0.581 110 T N -2.615 111.277 114.554 -1.105 0.000 3.098 110 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 110 T C 1.009 175.280 174.700 -0.715 0.000 1.145 110 T CA 0.488 61.753 62.100 -1.392 0.000 1.092 110 T CB -0.543 67.536 68.868 -1.315 0.000 0.908 110 T HN 0.355 nan 8.240 nan 0.000 0.526 111 F N 1.444 121.254 119.950 -0.232 0.000 2.765 111 F HA 0.377 4.904 4.527 -0.000 0.000 0.302 111 F C 1.188 176.994 175.800 0.011 0.000 1.111 111 F CA -0.786 57.171 58.000 -0.071 0.000 1.359 111 F CB -0.241 38.709 39.000 -0.082 0.000 1.097 111 F HN 0.174 nan 8.300 nan 0.000 0.577 112 E N 1.061 121.352 120.200 0.151 0.000 2.415 112 E HA -0.094 4.256 4.350 -0.000 0.000 0.262 112 E C 1.296 178.002 176.600 0.177 0.000 1.038 112 E CA 0.023 56.522 56.400 0.165 0.000 0.921 112 E CB 0.602 30.412 29.700 0.184 0.000 0.950 112 E HN 0.316 nan 8.360 nan 0.000 0.438 113 E N 2.664 122.947 120.200 0.138 0.000 2.085 113 E HA -0.307 4.043 4.350 -0.000 0.000 0.194 113 E C 1.718 178.392 176.600 0.123 0.000 0.994 113 E CA 1.625 58.097 56.400 0.120 0.000 0.801 113 E CB 0.144 29.898 29.700 0.091 0.000 0.743 113 E HN 0.606 nan 8.360 nan 0.000 0.453 114 E N -0.086 120.192 120.200 0.130 0.000 2.072 114 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 114 E C 1.841 178.509 176.600 0.113 0.000 0.985 114 E CA 0.972 57.434 56.400 0.103 0.000 0.801 114 E CB -0.344 29.415 29.700 0.100 0.000 0.750 114 E HN 0.481 nan 8.360 nan 0.000 0.452 115 W N 1.038 122.344 121.300 0.011 0.000 2.335 115 W HA -0.215 4.445 4.660 -0.000 0.000 0.311 115 W C 1.850 178.341 176.519 -0.047 0.000 1.213 115 W CA 1.465 58.799 57.345 -0.018 0.000 1.274 115 W CB -0.398 29.040 29.460 -0.036 0.000 1.148 115 W HN 0.017 nan 8.180 nan 0.000 0.498 116 V N 1.553 121.595 119.914 0.214 0.000 2.287 116 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 116 V C 2.715 178.839 176.094 0.050 0.000 1.053 116 V CA 2.404 64.776 62.300 0.120 0.000 1.027 116 V CB -1.679 30.211 31.823 0.113 0.000 0.646 116 V HN 0.236 nan 8.190 nan 0.000 0.447 117 A N -0.299 122.546 122.820 0.042 0.000 1.917 117 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 117 A C 2.311 179.855 177.584 -0.067 0.000 1.182 117 A CA 2.265 54.309 52.037 0.011 0.000 0.633 117 A CB -0.462 18.548 19.000 0.017 0.000 0.819 117 A HN 0.564 nan 8.150 nan 0.000 0.448 118 K N -1.039 119.278 120.400 -0.138 0.000 2.062 118 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 118 K C 2.411 178.863 176.600 -0.247 0.000 1.051 118 K CA 1.398 57.546 56.287 -0.231 0.000 0.941 118 K CB -0.146 32.140 32.500 -0.357 0.000 0.719 118 K HN 0.692 nan 8.250 nan 0.000 0.440 119 Q N 0.546 120.190 119.800 -0.261 0.000 2.124 119 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 119 Q C 1.637 177.586 176.000 -0.085 0.000 0.977 119 Q CA 1.768 57.463 55.803 -0.180 0.000 0.850 119 Q CB 0.063 28.750 28.738 -0.085 0.000 0.901 119 Q HN 0.185 nan 8.270 nan 0.000 0.429 120 T N 0.890 115.431 114.554 -0.021 0.000 2.708 120 T HA -0.181 4.169 4.350 -0.000 0.000 0.266 120 T C 1.613 176.285 174.700 -0.047 0.000 1.037 120 T CA 1.580 63.726 62.100 0.076 0.000 1.146 120 T CB -0.199 68.767 68.868 0.163 0.000 0.865 120 T HN 0.325 nan 8.240 nan 0.000 0.435 121 K N 0.958 121.265 120.400 -0.155 0.000 2.063 121 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 121 K C 2.477 178.972 176.600 -0.174 0.000 1.048 121 K CA 1.390 57.533 56.287 -0.240 0.000 0.928 121 K CB -0.098 32.268 32.500 -0.222 0.000 0.713 121 K HN 0.155 nan 8.250 nan 0.000 0.442 122 R N 0.117 120.538 120.500 -0.133 0.000 2.115 122 R HA -0.056 4.284 4.340 -0.000 0.000 0.230 122 R C 2.192 178.453 176.300 -0.066 0.000 1.111 122 R CA 1.461 57.498 56.100 -0.105 0.000 0.976 122 R CB -0.085 30.142 30.300 -0.122 0.000 0.870 122 R HN 0.259 nan 8.270 nan 0.000 0.445 123 M N 0.180 119.751 119.600 -0.048 0.000 2.132 123 M HA -0.151 4.329 4.480 -0.000 0.000 0.263 123 M C 2.029 178.384 176.300 0.091 0.000 1.065 123 M CA 1.558 56.851 55.300 -0.012 0.000 1.122 123 M CB -0.096 32.442 32.600 -0.104 0.000 1.365 123 M HN 0.179 nan 8.290 nan 0.000 0.411 124 L N -0.448 120.807 121.223 0.053 0.000 2.156 124 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 124 L C 1.863 178.784 176.870 0.085 0.000 1.095 124 L CA 0.617 55.464 54.840 0.012 0.000 0.770 124 L CB -0.727 41.018 42.059 -0.524 0.000 0.914 124 L HN 0.235 nan 8.230 nan 0.000 0.439 125 D N 0.712 121.109 120.400 -0.004 0.000 2.149 125 D HA -0.192 4.448 4.640 -0.000 0.000 0.198 125 D C 2.091 178.403 176.300 0.021 0.000 0.990 125 D CA 1.607 55.617 54.000 0.017 0.000 0.839 125 D CB -0.113 40.669 40.800 -0.031 0.000 0.948 125 D HN 0.465 nan 8.370 nan 0.000 0.460 126 M N -0.918 118.691 119.600 0.015 0.000 2.563 126 M HA 0.182 4.662 4.480 -0.000 0.000 0.231 126 M C -0.275 176.047 176.300 0.037 0.000 1.136 126 M CA 0.216 55.523 55.300 0.010 0.000 1.026 126 M CB 0.243 32.839 32.600 -0.008 0.000 1.597 126 M HN -0.313 nan 8.290 nan 0.000 0.495 127 K N 0.875 121.327 120.400 0.087 0.000 3.148 127 K HA -0.113 4.207 4.320 -0.000 0.000 0.267 127 K C -0.634 176.047 176.600 0.135 0.000 0.996 127 K CA 0.331 56.697 56.287 0.131 0.000 0.737 127 K CB -2.358 30.164 32.500 0.036 0.000 1.308 127 K HN 0.431 nan 8.250 nan 0.000 0.470 128 V N 0.864 120.861 119.914 0.139 0.000 2.644 128 V HA 0.007 4.127 4.120 -0.000 0.000 0.305 128 V C 1.403 177.623 176.094 0.210 0.000 1.053 128 V CA 1.103 63.464 62.300 0.100 0.000 1.186 128 V CB 0.561 32.362 31.823 -0.038 0.000 0.895 128 V HN 0.705 nan 8.190 nan 0.000 0.490 129 A N 6.253 129.159 122.820 0.142 0.000 2.251 129 A HA -0.108 4.212 4.320 -0.000 0.000 0.283 129 A C -0.789 176.915 177.584 0.200 0.000 1.415 129 A CA 0.636 52.770 52.037 0.163 0.000 0.742 129 A CB -0.937 18.178 19.000 0.192 0.000 1.151 129 A HN 0.833 nan 8.150 nan 0.000 0.354 130 P HA 0.102 nan 4.420 nan 0.000 0.245 130 P C 1.103 178.479 177.300 0.127 0.000 1.206 130 P CA 0.682 63.876 63.100 0.156 0.000 0.781 130 P CB 0.183 31.941 31.700 0.097 0.000 0.994 131 I N -0.784 119.848 120.570 0.103 0.000 2.731 131 I HA 0.004 4.174 4.170 -0.000 0.000 0.260 131 I C 2.484 178.653 176.117 0.087 0.000 1.138 131 I CA 1.351 62.699 61.300 0.081 0.000 1.461 131 I CB -0.107 37.928 38.000 0.059 0.000 1.128 131 I HN -0.147 nan 8.210 nan 0.000 0.438 132 Q N -1.361 118.499 119.800 0.100 0.000 2.485 132 Q HA 0.213 4.553 4.340 -0.000 0.000 0.228 132 Q C 1.975 178.048 176.000 0.121 0.000 0.763 132 Q CA 0.617 56.477 55.803 0.095 0.000 0.959 132 Q CB 0.277 29.059 28.738 0.072 0.000 1.314 132 Q HN 0.398 nan 8.270 nan 0.000 0.508 133 G N -0.266 108.624 108.800 0.149 0.000 2.453 133 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.215 133 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.215 133 G C 0.695 175.760 174.900 0.275 0.000 1.147 133 G CA 0.662 45.869 45.100 0.179 0.000 0.802 133 G HN 0.225 nan 8.290 nan 0.000 0.535 134 F N -0.533 119.497 119.950 0.133 0.000 1.837 134 F HA 0.242 4.769 4.527 -0.000 0.000 0.229 134 F C 2.367 178.337 175.800 0.284 0.000 1.246 134 F CA 0.654 58.762 58.000 0.181 0.000 1.302 134 F CB -0.210 38.876 39.000 0.142 0.000 1.918 134 F HN -0.040 nan 8.300 nan 0.000 0.224 135 S N 1.101 117.070 115.700 0.448 0.000 2.419 135 S HA -0.122 4.348 4.470 -0.000 0.000 0.235 135 S C 1.974 176.800 174.600 0.376 0.000 1.019 135 S CA 1.064 59.499 58.200 0.391 0.000 0.982 135 S CB -0.714 62.759 63.200 0.454 0.000 0.789 135 S HN 0.532 nan 8.310 nan 0.000 0.490 136 A N 1.313 124.303 122.820 0.283 0.000 2.076 136 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 136 A C 1.875 179.581 177.584 0.203 0.000 1.160 136 A CA 1.245 53.415 52.037 0.221 0.000 0.653 136 A CB -0.259 18.836 19.000 0.158 0.000 0.801 136 A HN 0.468 nan 8.150 nan 0.000 0.455 137 K N -1.790 118.743 120.400 0.221 0.000 2.374 137 K HA 0.058 4.378 4.320 -0.000 0.000 0.196 137 K C 0.038 176.855 176.600 0.361 0.000 1.023 137 K CA -0.330 56.093 56.287 0.226 0.000 1.103 137 K CB 0.268 32.863 32.500 0.159 0.000 0.848 137 K HN 0.695 nan 8.250 nan 0.000 0.528 138 W N 1.824 123.153 121.300 0.049 0.000 2.551 138 W HA 0.223 4.883 4.660 -0.000 0.000 0.330 138 W C -1.306 175.073 176.519 -0.232 0.000 1.063 138 W CA -0.495 56.692 57.345 -0.264 0.000 1.222 138 W CB 1.218 30.262 29.460 -0.694 0.000 1.349 138 W HN -0.119 nan 8.180 nan 0.000 0.536 139 D N 4.261 124.012 120.400 -1.082 0.000 2.412 139 D HA 0.087 4.727 4.640 -0.000 0.000 0.224 139 D C 0.211 176.080 176.300 -0.719 0.000 1.093 139 D CA -0.304 53.335 54.000 -0.603 0.000 0.850 139 D CB 0.591 41.101 40.800 -0.483 0.000 1.046 139 D HN 0.349 nan 8.370 nan 0.000 0.507 140 Y N 1.699 121.898 120.300 -0.167 0.000 2.439 140 Y HA -0.070 4.480 4.550 -0.000 0.000 0.292 140 Y C 1.860 177.743 175.900 -0.028 0.000 1.130 140 Y CA 0.568 58.699 58.100 0.051 0.000 1.254 140 Y CB 0.413 38.951 38.460 0.130 0.000 1.000 140 Y HN 0.391 nan 8.280 nan 0.000 0.554 141 D N -0.084 120.341 120.400 0.041 0.000 2.120 141 D HA -0.081 4.559 4.640 -0.000 0.000 0.202 141 D C 1.517 177.778 176.300 -0.066 0.000 0.972 141 D CA 1.134 55.135 54.000 0.002 0.000 0.837 141 D CB -0.094 40.703 40.800 -0.005 0.000 0.989 141 D HN 0.306 nan 8.370 nan 0.000 0.469 142 K N 0.689 120.996 120.400 -0.156 0.000 2.426 142 K HA 0.031 4.351 4.320 -0.000 0.000 0.193 142 K C 0.276 176.718 176.600 -0.264 0.000 1.028 142 K CA -0.110 56.062 56.287 -0.191 0.000 1.047 142 K CB 0.197 32.576 32.500 -0.202 0.000 0.821 142 K HN 0.095 nan 8.250 nan 0.000 0.513 143 N N 2.078 120.575 118.700 -0.338 0.000 2.740 143 N HA -0.188 4.552 4.740 -0.000 0.000 0.248 143 N C -1.267 173.853 175.510 -0.650 0.000 1.062 143 N CA 0.815 53.687 53.050 -0.298 0.000 0.704 143 N CB -0.575 37.889 38.487 -0.037 0.000 0.968 143 N HN 0.579 nan 8.380 nan 0.000 0.547 144 E N -1.035 118.321 120.200 -1.408 0.000 2.423 144 E HA 0.262 4.612 4.350 -0.000 0.000 0.280 144 E C -1.010 174.668 176.600 -1.537 0.000 1.030 144 E CA -1.008 54.650 56.400 -1.237 0.000 0.812 144 E CB 0.286 29.677 29.700 -0.515 0.000 1.313 144 E HN 0.190 nan 8.360 nan 0.000 0.456 145 W N 1.770 122.659 121.300 -0.685 0.000 2.193 145 W HA 0.189 4.849 4.660 -0.000 0.000 0.338 145 W C 0.644 176.971 176.519 -0.321 0.000 1.310 145 W CA -0.222 56.908 57.345 -0.357 0.000 1.243 145 W CB 0.516 29.927 29.460 -0.083 0.000 1.165 145 W HN 0.227 nan 8.180 nan 0.000 0.566 146 K N 3.047 123.463 120.400 0.025 0.000 2.382 146 K HA 0.057 4.377 4.320 -0.000 0.000 0.275 146 K C 0.275 176.882 176.600 0.012 0.000 1.009 146 K CA -0.269 55.999 56.287 -0.032 0.000 0.970 146 K CB 0.556 33.054 32.500 -0.003 0.000 0.934 146 K HN 0.295 nan 8.250 nan 0.000 0.479 147 K N 0.000 120.389 120.400 -0.018 0.000 2.780 147 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 147 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 147 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 147 K HN 0.000 nan 8.250 nan 0.000 0.543