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 3i2v_1_A DATA FIRST_RESID 0 DATA SEQUENCE SRVSVTDYKR LLDSGAFHLL LDVRPQVEVD ICRLPHALHI PLKHLERRDA DATA SEQUENCE ESLKLLKEAI WEEKQGTXXX AAVPIYVICK LGNDSQKAVK ILQSLSAAQE DATA SEQUENCE LDPLTVRDVV GGLXAWAAKI DGTFPQY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.598 174.600 -0.003 0.000 1.055 0 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 0 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 1 R N 0.357 120.868 120.500 0.019 0.000 2.888 1 R HA 0.856 5.198 4.340 0.003 0.000 0.264 1 R C -1.294 175.053 176.300 0.077 0.000 1.045 1 R CA -1.009 55.115 56.100 0.039 0.000 0.962 1 R CB 1.945 32.264 30.300 0.031 0.000 1.210 1 R HN 0.184 nan 8.270 nan 0.000 0.479 2 V N 0.915 120.894 119.914 0.110 0.000 2.841 2 V HA 0.347 4.469 4.120 0.003 0.000 0.310 2 V C -0.376 175.786 176.094 0.114 0.000 1.090 2 V CA -0.511 61.876 62.300 0.146 0.000 0.930 2 V CB 2.329 34.318 31.823 0.277 0.000 1.014 2 V HN 0.998 nan 8.190 nan 0.000 0.425 3 S N 4.452 120.207 115.700 0.093 0.000 2.593 3 S HA 0.183 4.655 4.470 0.003 0.000 0.269 3 S C 1.069 175.735 174.600 0.111 0.000 1.334 3 S CA 0.481 58.727 58.200 0.077 0.000 1.015 3 S CB 1.535 64.765 63.200 0.050 0.000 0.912 3 S HN 1.203 nan 8.310 nan 0.000 0.541 4 V N 2.400 122.379 119.914 0.108 0.000 2.515 4 V HA -0.131 3.991 4.120 0.003 0.000 0.250 4 V C 2.635 178.808 176.094 0.132 0.000 1.058 4 V CA 2.597 65.000 62.300 0.171 0.000 1.064 4 V CB -1.431 30.486 31.823 0.156 0.000 0.675 4 V HN 1.170 nan 8.190 nan 0.000 0.461 5 T N -3.247 111.334 114.554 0.046 0.000 2.857 5 T HA -0.152 4.200 4.350 0.003 0.000 0.266 5 T C 1.628 176.317 174.700 -0.018 0.000 1.048 5 T CA 1.303 63.397 62.100 -0.010 0.000 1.139 5 T CB -0.476 68.375 68.868 -0.027 0.000 0.874 5 T HN 0.443 nan 8.240 nan 0.000 0.455 6 D N 0.317 120.722 120.400 0.009 0.000 2.144 6 D HA -0.044 4.598 4.640 0.003 0.000 0.200 6 D C 1.654 177.912 176.300 -0.071 0.000 0.978 6 D CA 0.926 54.916 54.000 -0.017 0.000 0.833 6 D CB -0.488 40.324 40.800 0.019 0.000 0.961 6 D HN 0.480 nan 8.370 nan 0.000 0.470 7 Y N 1.823 122.072 120.300 -0.084 0.000 2.181 7 Y HA -0.226 4.327 4.550 0.005 0.000 0.288 7 Y C 2.195 178.042 175.900 -0.090 0.000 1.146 7 Y CA 1.652 59.648 58.100 -0.174 0.000 1.164 7 Y CB -0.092 38.310 38.460 -0.097 0.000 0.982 7 Y HN -0.237 nan 8.280 nan 0.000 0.515 8 K N 0.733 121.045 120.400 -0.148 0.000 2.097 8 K HA -0.151 4.171 4.320 0.003 0.000 0.206 8 K C 2.205 178.659 176.600 -0.245 0.000 1.049 8 K CA 1.649 57.837 56.287 -0.164 0.000 0.933 8 K CB -0.330 32.092 32.500 -0.129 0.000 0.717 8 K HN 0.297 nan 8.250 nan 0.000 0.442 9 R N -0.231 120.146 120.500 -0.206 0.000 2.081 9 R HA -0.100 4.242 4.340 0.003 0.000 0.235 9 R C 2.270 178.432 176.300 -0.230 0.000 1.131 9 R CA 1.410 57.405 56.100 -0.175 0.000 0.960 9 R CB -0.568 29.660 30.300 -0.120 0.000 0.856 9 R HN 0.235 nan 8.270 nan 0.000 0.436 10 L N 1.074 122.096 121.223 -0.336 0.000 2.012 10 L HA -0.175 4.167 4.340 0.003 0.000 0.210 10 L C 2.051 178.653 176.870 -0.447 0.000 1.073 10 L CA 1.600 56.196 54.840 -0.406 0.000 0.748 10 L CB -0.633 41.066 42.059 -0.600 0.000 0.891 10 L HN 0.128 nan 8.230 nan 0.000 0.431 11 L N -0.155 120.697 121.223 -0.619 0.000 2.042 11 L HA -0.208 4.134 4.340 0.003 0.000 0.210 11 L C 1.914 178.671 176.870 -0.188 0.000 1.076 11 L CA 1.998 56.598 54.840 -0.399 0.000 0.749 11 L CB -1.070 40.722 42.059 -0.444 0.000 0.893 11 L HN 0.344 nan 8.230 nan 0.000 0.432 12 D N -1.203 119.092 120.400 -0.175 0.000 2.312 12 D HA -0.089 4.553 4.640 0.003 0.000 0.211 12 D C 2.382 178.636 176.300 -0.077 0.000 0.964 12 D CA 1.109 55.048 54.000 -0.102 0.000 0.877 12 D CB 0.003 40.745 40.800 -0.096 0.000 0.924 12 D HN 0.577 nan 8.370 nan 0.000 0.515 13 S N -0.554 115.092 115.700 -0.089 0.000 2.453 13 S HA 0.040 4.512 4.470 0.003 0.000 0.231 13 S C 1.934 176.524 174.600 -0.015 0.000 1.005 13 S CA 1.083 59.253 58.200 -0.051 0.000 0.949 13 S CB -0.189 62.977 63.200 -0.056 0.000 0.774 13 S HN 0.282 nan 8.310 nan 0.000 0.510 14 G N 1.020 109.816 108.800 -0.007 0.000 2.168 14 G HA2 -0.158 3.804 3.960 0.003 0.000 0.263 14 G HA3 -0.158 3.804 3.960 0.003 0.000 0.263 14 G C 0.291 175.245 174.900 0.090 0.000 0.977 14 G CA 0.228 45.351 45.100 0.039 0.000 0.659 14 G HN 1.373 nan 8.290 nan 0.000 0.533 15 A N -0.244 122.628 122.820 0.086 0.000 2.445 15 A HA 0.570 4.892 4.320 0.003 0.000 0.242 15 A C 0.269 178.006 177.584 0.254 0.000 1.075 15 A CA -0.028 52.093 52.037 0.142 0.000 0.777 15 A CB 0.248 19.303 19.000 0.091 0.000 1.013 15 A HN 1.381 nan 8.150 nan 0.000 0.493 16 F N 4.618 124.651 119.950 0.139 0.000 2.538 16 F HA 0.398 4.924 4.527 -0.001 0.000 0.371 16 F C 0.778 176.748 175.800 0.284 0.000 1.087 16 F CA 0.894 58.987 58.000 0.154 0.000 1.250 16 F CB 0.310 39.361 39.000 0.085 0.000 1.110 16 F HN 0.793 nan 8.300 nan 0.000 0.570 17 H N 4.860 123.415 119.070 -0.859 0.000 2.932 17 H HA 0.493 5.048 4.556 -0.001 0.000 0.307 17 H C -2.068 172.848 175.328 -0.687 0.000 1.391 17 H CA -1.350 54.309 56.048 -0.648 0.000 1.130 17 H CB 0.850 30.616 29.762 0.007 0.000 1.836 17 H HN 0.647 nan 8.280 nan 0.000 0.522 18 L N 1.797 122.814 121.223 -0.343 0.000 2.356 18 L HA 0.335 4.677 4.340 0.003 0.000 0.277 18 L C -0.721 176.184 176.870 0.058 0.000 0.996 18 L CA -1.133 53.573 54.840 -0.223 0.000 0.822 18 L CB 2.092 44.088 42.059 -0.104 0.000 1.256 18 L HN 0.348 nan 8.230 nan 0.000 0.413 19 L N 4.961 126.194 121.223 0.016 0.000 2.264 19 L HA 0.475 4.817 4.340 0.003 0.000 0.289 19 L C -0.794 176.026 176.870 -0.083 0.000 1.044 19 L CA 0.088 54.946 54.840 0.029 0.000 0.807 19 L CB 0.876 42.904 42.059 -0.051 0.000 1.192 19 L HN 0.423 nan 8.230 nan 0.000 0.425 20 L N 4.804 125.991 121.223 -0.061 0.000 2.280 20 L HA 0.386 4.728 4.340 0.003 0.000 0.287 20 L C -0.516 176.310 176.870 -0.073 0.000 1.023 20 L CA -0.652 54.153 54.840 -0.058 0.000 0.819 20 L CB 1.353 43.391 42.059 -0.035 0.000 1.212 20 L HN 0.559 nan 8.230 nan 0.000 0.420 21 D N 3.197 123.565 120.400 -0.054 0.000 2.313 21 D HA 0.182 4.824 4.640 0.003 0.000 0.239 21 D C 0.502 176.843 176.300 0.069 0.000 1.142 21 D CA -0.333 53.649 54.000 -0.031 0.000 0.847 21 D CB 1.937 42.703 40.800 -0.055 0.000 1.082 21 D HN 0.318 nan 8.370 nan 0.000 0.480 22 V N 1.928 121.858 119.914 0.027 0.000 3.271 22 V HA 0.387 4.509 4.120 0.003 0.000 0.327 22 V C 0.808 176.931 176.094 0.048 0.000 1.389 22 V CA -0.537 61.777 62.300 0.024 0.000 1.156 22 V CB -0.684 31.131 31.823 -0.012 0.000 1.103 22 V HN 0.252 nan 8.190 nan 0.000 0.453 23 R N 1.871 122.421 120.500 0.083 0.000 2.679 23 R HA 0.387 4.729 4.340 0.003 0.000 0.269 23 R C -2.333 174.050 176.300 0.138 0.000 1.076 23 R CA -1.541 54.607 56.100 0.079 0.000 1.160 23 R CB 0.051 30.380 30.300 0.049 0.000 1.054 23 R HN 0.258 nan 8.270 nan 0.000 0.507 24 P HA -0.021 nan 4.420 nan 0.000 0.272 24 P C -0.114 177.232 177.300 0.077 0.000 1.240 24 P CA -0.157 62.992 63.100 0.081 0.000 0.791 24 P CB 0.651 32.381 31.700 0.049 0.000 0.978 25 Q N 1.361 121.217 119.800 0.095 0.000 2.112 25 Q HA -0.163 4.179 4.340 0.003 0.000 0.206 25 Q C 1.763 177.738 176.000 -0.042 0.000 0.987 25 Q CA 1.810 57.644 55.803 0.052 0.000 0.858 25 Q CB -1.358 27.425 28.738 0.074 0.000 0.905 25 Q HN 0.245 nan 8.270 nan 0.000 0.420 26 V N 0.137 120.039 119.914 -0.021 0.000 2.392 26 V HA -0.276 3.846 4.120 0.003 0.000 0.249 26 V C 1.676 177.712 176.094 -0.097 0.000 1.059 26 V CA 2.403 64.680 62.300 -0.040 0.000 1.051 26 V CB -0.256 31.564 31.823 -0.004 0.000 0.658 26 V HN 0.493 nan 8.190 nan 0.000 0.455 27 E N -0.562 119.581 120.200 -0.094 0.000 2.072 27 E HA -0.125 4.227 4.350 0.003 0.000 0.190 27 E C 2.209 178.615 176.600 -0.324 0.000 0.982 27 E CA 1.347 57.622 56.400 -0.209 0.000 0.803 27 E CB -0.151 29.548 29.700 -0.003 0.000 0.755 27 E HN 0.539 nan 8.360 nan 0.000 0.453 28 V N 2.241 121.999 119.914 -0.260 0.000 2.490 28 V HA -0.223 3.899 4.120 0.003 0.000 0.250 28 V C 1.484 177.418 176.094 -0.266 0.000 1.061 28 V CA 1.787 63.894 62.300 -0.322 0.000 1.064 28 V CB -0.419 31.055 31.823 -0.583 0.000 0.670 28 V HN 0.179 nan 8.190 nan 0.000 0.461 29 D N -0.141 120.128 120.400 -0.218 0.000 2.219 29 D HA -0.054 4.588 4.640 0.003 0.000 0.205 29 D C 2.001 178.185 176.300 -0.194 0.000 0.970 29 D CA 1.022 54.921 54.000 -0.169 0.000 0.851 29 D CB -0.026 40.704 40.800 -0.116 0.000 0.943 29 D HN 0.416 nan 8.370 nan 0.000 0.488 30 I N -0.017 120.385 120.570 -0.279 0.000 2.193 30 I HA -0.096 4.076 4.170 0.003 0.000 0.240 30 I C 0.952 176.872 176.117 -0.328 0.000 1.084 30 I CA 0.589 61.700 61.300 -0.315 0.000 1.365 30 I CB 0.099 37.812 38.000 -0.477 0.000 1.064 30 I HN 0.120 nan 8.210 nan 0.000 0.410 31 C N 0.125 119.193 119.300 -0.387 0.000 3.284 31 C HA 0.751 5.213 4.460 0.003 0.000 0.338 31 C C -0.686 174.195 174.990 -0.181 0.000 1.237 31 C CA -1.030 57.764 59.018 -0.375 0.000 1.276 31 C CB 1.920 29.228 27.740 -0.719 0.000 1.601 31 C HN 0.556 nan 8.230 nan 0.000 0.494 32 R N 1.339 121.815 120.500 -0.039 0.000 2.716 32 R HA 0.673 5.015 4.340 0.003 0.000 0.271 32 R C -2.025 174.384 176.300 0.182 0.000 1.028 32 R CA -0.882 55.284 56.100 0.110 0.000 0.883 32 R CB 0.946 31.208 30.300 -0.064 0.000 1.250 32 R HN 0.808 nan 8.270 nan 0.000 0.465 33 L N 2.216 123.476 121.223 0.062 0.000 2.315 33 L HA 0.296 4.638 4.340 0.003 0.000 0.283 33 L C -1.571 175.280 176.870 -0.030 0.000 1.089 33 L CA -1.977 52.858 54.840 -0.009 0.000 0.833 33 L CB 1.149 43.052 42.059 -0.260 0.000 1.170 33 L HN 0.478 nan 8.230 nan 0.000 0.442 34 P HA -0.181 nan 4.420 nan 0.000 0.219 34 P C 1.238 178.572 177.300 0.057 0.000 1.146 34 P CA 1.208 64.340 63.100 0.053 0.000 0.808 34 P CB -0.079 31.671 31.700 0.084 0.000 0.779 35 H N -1.028 118.043 119.070 0.001 0.000 2.547 35 H HA 0.280 4.838 4.556 0.004 0.000 0.272 35 H C 0.548 175.863 175.328 -0.022 0.000 0.989 35 H CA 0.209 56.255 56.048 -0.003 0.000 1.214 35 H CB -0.694 29.073 29.762 0.009 0.000 1.389 35 H HN -0.065 nan 8.280 nan 0.000 0.577 36 A N 1.858 124.375 122.820 -0.505 0.000 2.386 36 A HA 0.360 4.682 4.320 0.003 0.000 0.248 36 A C -0.184 177.310 177.584 -0.149 0.000 1.082 36 A CA -0.558 51.247 52.037 -0.387 0.000 0.789 36 A CB 0.298 19.072 19.000 -0.377 0.000 1.025 36 A HN 0.314 nan 8.150 nan 0.000 0.490 37 L N 2.024 123.191 121.223 -0.093 0.000 2.292 37 L HA 0.234 4.576 4.340 0.003 0.000 0.284 37 L C 0.417 177.302 176.870 0.024 0.000 1.065 37 L CA 0.136 54.965 54.840 -0.018 0.000 0.806 37 L CB 0.545 42.598 42.059 -0.010 0.000 1.175 37 L HN 0.765 nan 8.230 nan 0.000 0.431 38 H N 6.536 125.563 119.070 -0.071 0.000 2.652 38 H HA 0.401 4.959 4.556 0.003 0.000 0.298 38 H C -1.087 174.194 175.328 -0.079 0.000 1.076 38 H CA -0.476 55.522 56.048 -0.083 0.000 1.360 38 H CB 0.583 30.297 29.762 -0.081 0.000 1.421 38 H HN 0.574 nan 8.280 nan 0.000 0.464 39 I N 8.406 128.834 120.570 -0.237 0.000 2.517 39 I HA 0.199 4.371 4.170 0.003 0.000 0.280 39 I C -2.501 173.411 176.117 -0.343 0.000 1.061 39 I CA -2.110 58.990 61.300 -0.333 0.000 1.091 39 I CB 1.941 39.869 38.000 -0.121 0.000 1.205 39 I HN 0.474 nan 8.210 nan 0.000 0.459 40 P HA -0.014 nan 4.420 nan 0.000 0.266 40 P C 0.797 178.004 177.300 -0.155 0.000 1.195 40 P CA -0.249 62.643 63.100 -0.346 0.000 0.768 40 P CB 0.862 32.240 31.700 -0.535 0.000 0.838 41 L N 4.595 125.784 121.223 -0.057 0.000 2.021 41 L HA -0.306 4.036 4.340 0.003 0.000 0.215 41 L C 2.441 179.319 176.870 0.014 0.000 1.074 41 L CA 3.048 57.880 54.840 -0.014 0.000 0.760 41 L CB -1.666 40.393 42.059 -0.000 0.000 0.889 41 L HN 0.368 nan 8.230 nan 0.000 0.433 42 K N -1.608 118.810 120.400 0.029 0.000 2.147 42 K HA -0.211 4.111 4.320 0.003 0.000 0.205 42 K C 1.954 178.650 176.600 0.161 0.000 1.049 42 K CA 1.877 58.215 56.287 0.085 0.000 0.936 42 K CB -1.476 31.084 32.500 0.100 0.000 0.722 42 K HN 0.675 nan 8.250 nan 0.000 0.446 43 H N 0.268 119.311 119.070 -0.046 0.000 2.389 43 H HA 0.133 4.691 4.556 0.003 0.000 0.299 43 H C 2.071 177.374 175.328 -0.042 0.000 1.081 43 H CA 1.322 57.339 56.048 -0.052 0.000 1.345 43 H CB -0.218 29.494 29.762 -0.083 0.000 1.393 43 H HN 0.327 nan 8.280 nan 0.000 0.520 44 L N 0.144 121.421 121.223 0.090 0.000 2.056 44 L HA -0.137 4.205 4.340 0.003 0.000 0.207 44 L C 2.297 179.182 176.870 0.025 0.000 1.078 44 L CA 1.281 56.144 54.840 0.038 0.000 0.749 44 L CB -0.337 41.731 42.059 0.016 0.000 0.901 44 L HN 0.291 nan 8.230 nan 0.000 0.433 45 E N 0.244 120.462 120.200 0.028 0.000 2.085 45 E HA -0.244 4.108 4.350 0.003 0.000 0.194 45 E C 2.306 178.912 176.600 0.010 0.000 0.994 45 E CA 1.602 58.013 56.400 0.017 0.000 0.801 45 E CB -0.147 29.566 29.700 0.021 0.000 0.743 45 E HN 0.486 nan 8.360 nan 0.000 0.453 46 R N 0.963 121.469 120.500 0.010 0.000 2.356 46 R HA 0.121 4.463 4.340 0.003 0.000 0.234 46 R C 0.509 176.792 176.300 -0.028 0.000 0.929 46 R CA -0.025 56.067 56.100 -0.012 0.000 1.084 46 R CB -0.506 29.780 30.300 -0.023 0.000 1.105 46 R HN 0.003 nan 8.270 nan 0.000 0.515 47 R N 1.463 121.953 120.500 -0.016 0.000 3.333 47 R HA -0.129 4.213 4.340 0.003 0.000 0.256 47 R C -0.825 175.448 176.300 -0.044 0.000 1.010 47 R CA 0.909 56.996 56.100 -0.021 0.000 0.680 47 R CB -2.625 27.664 30.300 -0.019 0.000 1.102 47 R HN 0.811 nan 8.270 nan 0.000 0.440 48 D N 0.213 120.572 120.400 -0.069 0.000 2.426 48 D HA 0.082 4.724 4.640 0.003 0.000 0.261 48 D C 1.205 177.463 176.300 -0.070 0.000 1.245 48 D CA 0.929 54.852 54.000 -0.129 0.000 0.917 48 D CB 0.691 41.317 40.800 -0.290 0.000 1.123 48 D HN 0.395 nan 8.370 nan 0.000 0.508 49 A N 4.698 127.479 122.820 -0.064 0.000 1.972 49 A HA -0.191 4.131 4.320 0.003 0.000 0.219 49 A C 1.900 179.463 177.584 -0.035 0.000 1.169 49 A CA 1.179 53.191 52.037 -0.041 0.000 0.635 49 A CB -0.114 18.862 19.000 -0.040 0.000 0.810 49 A HN 0.585 nan 8.150 nan 0.000 0.446 50 E N 0.482 120.655 120.200 -0.045 0.000 2.106 50 E HA -0.110 4.242 4.350 0.003 0.000 0.192 50 E C 2.377 178.974 176.600 -0.005 0.000 0.984 50 E CA 1.534 57.917 56.400 -0.028 0.000 0.806 50 E CB -0.289 29.390 29.700 -0.035 0.000 0.750 50 E HN 0.770 nan 8.360 nan 0.000 0.458 51 S N 0.211 115.915 115.700 0.007 0.000 2.436 51 S HA -0.049 4.423 4.470 0.003 0.000 0.228 51 S C 1.899 176.510 174.600 0.019 0.000 1.014 51 S CA 0.373 58.595 58.200 0.037 0.000 0.950 51 S CB -0.278 62.985 63.200 0.105 0.000 0.784 51 S HN 0.153 nan 8.310 nan 0.000 0.504 52 L N 2.163 123.391 121.223 0.009 0.000 2.046 52 L HA 0.066 4.408 4.340 0.003 0.000 0.208 52 L C 2.452 179.328 176.870 0.010 0.000 1.077 52 L CA 1.838 56.683 54.840 0.009 0.000 0.747 52 L CB -0.742 41.318 42.059 0.001 0.000 0.896 52 L HN 0.323 nan 8.230 nan 0.000 0.432 53 K N -0.983 119.417 120.400 -0.000 0.000 2.057 53 K HA -0.219 4.103 4.320 0.003 0.000 0.207 53 K C 2.150 178.755 176.600 0.008 0.000 1.049 53 K CA 1.682 57.965 56.287 -0.006 0.000 0.931 53 K CB -0.333 32.156 32.500 -0.019 0.000 0.714 53 K HN 0.280 nan 8.250 nan 0.000 0.440 54 L N 1.457 122.689 121.223 0.014 0.000 2.043 54 L HA -0.180 4.162 4.340 0.003 0.000 0.212 54 L C 2.109 179.004 176.870 0.042 0.000 1.075 54 L CA 1.464 56.319 54.840 0.025 0.000 0.752 54 L CB -0.713 41.359 42.059 0.021 0.000 0.891 54 L HN 0.301 nan 8.230 nan 0.000 0.432 55 L N -0.499 120.748 121.223 0.040 0.000 2.027 55 L HA -0.188 4.154 4.340 0.003 0.000 0.206 55 L C 2.473 179.394 176.870 0.086 0.000 1.074 55 L CA 1.797 56.671 54.840 0.056 0.000 0.745 55 L CB -0.773 41.311 42.059 0.042 0.000 0.898 55 L HN 0.238 nan 8.230 nan 0.000 0.433 56 K N -0.397 120.048 120.400 0.075 0.000 2.063 56 K HA -0.216 4.106 4.320 0.003 0.000 0.208 56 K C 1.967 178.654 176.600 0.145 0.000 1.048 56 K CA 2.009 58.358 56.287 0.103 0.000 0.928 56 K CB -0.196 32.341 32.500 0.061 0.000 0.713 56 K HN 0.496 nan 8.250 nan 0.000 0.442 57 E N 0.325 120.583 120.200 0.097 0.000 2.072 57 E HA -0.168 4.184 4.350 0.003 0.000 0.191 57 E C 2.060 178.763 176.600 0.171 0.000 0.985 57 E CA 0.956 57.423 56.400 0.111 0.000 0.801 57 E CB -0.091 29.636 29.700 0.046 0.000 0.750 57 E HN 0.332 nan 8.360 nan 0.000 0.452 58 A N 1.213 124.121 122.820 0.146 0.000 1.902 58 A HA -0.176 4.146 4.320 0.003 0.000 0.217 58 A C 2.169 179.888 177.584 0.226 0.000 1.181 58 A CA 1.100 53.238 52.037 0.168 0.000 0.623 58 A CB -0.563 18.520 19.000 0.139 0.000 0.818 58 A HN 0.137 nan 8.150 nan 0.000 0.443 59 I N -1.910 118.798 120.570 0.229 0.000 2.252 59 I HA -0.253 3.919 4.170 0.003 0.000 0.245 59 I C 2.522 178.725 176.117 0.144 0.000 1.102 59 I CA 1.189 62.625 61.300 0.226 0.000 1.385 59 I CB -0.340 37.783 38.000 0.205 0.000 1.064 59 I HN 0.689 nan 8.210 nan 0.000 0.414 60 W N 2.404 123.714 121.300 0.018 0.000 2.374 60 W HA -0.217 4.451 4.660 0.014 0.000 0.288 60 W C 2.283 178.782 176.519 -0.034 0.000 1.218 60 W CA 1.839 59.177 57.345 -0.012 0.000 1.245 60 W CB -0.120 29.340 29.460 -0.001 0.000 1.126 60 W HN 0.283 nan 8.180 nan 0.000 0.545 61 E N 0.496 120.816 120.200 0.201 0.000 2.085 61 E HA -0.320 4.032 4.350 0.003 0.000 0.194 61 E C 1.940 178.492 176.600 -0.080 0.000 0.994 61 E CA 2.023 58.481 56.400 0.097 0.000 0.801 61 E CB -0.150 29.618 29.700 0.115 0.000 0.743 61 E HN 0.196 nan 8.360 nan 0.000 0.453 62 E N 0.142 120.221 120.200 -0.201 0.000 2.076 62 E HA -0.110 4.242 4.350 0.003 0.000 0.190 62 E C 1.566 177.919 176.600 -0.412 0.000 0.979 62 E CA 1.310 57.445 56.400 -0.441 0.000 0.807 62 E CB 0.232 29.253 29.700 -1.133 0.000 0.761 62 E HN -0.001 nan 8.360 nan 0.000 0.454 63 K N -0.183 119.975 120.400 -0.405 0.000 2.370 63 K HA 0.149 4.471 4.320 0.003 0.000 0.194 63 K C -0.008 176.269 176.600 -0.540 0.000 1.070 63 K CA 0.374 56.424 56.287 -0.395 0.000 0.998 63 K CB 0.481 32.807 32.500 -0.290 0.000 0.911 63 K HN 0.163 nan 8.250 nan 0.000 0.533 64 Q N 0.055 119.325 119.800 -0.884 0.000 2.435 64 Q HA -0.220 4.122 4.340 0.003 0.000 0.312 64 Q C 0.398 175.481 176.000 -1.530 0.000 1.333 64 Q CA 0.402 55.253 55.803 -1.587 0.000 0.883 64 Q CB -2.164 26.080 28.738 -0.823 0.000 1.170 64 Q HN 0.603 nan 8.270 nan 0.000 0.443 65 G N -1.075 106.972 108.800 -1.256 0.000 2.155 65 G HA2 -0.385 3.577 3.960 0.003 0.000 0.257 65 G HA3 -0.385 3.577 3.960 0.003 0.000 0.257 65 G C 0.294 175.039 174.900 -0.257 0.000 0.983 65 G CA 0.863 45.649 45.100 -0.523 0.000 0.676 65 G HN 0.859 nan 8.290 nan 0.000 0.528 71 A N 0.892 123.739 122.820 0.045 0.000 2.587 71 A HA 0.455 4.777 4.320 0.003 0.000 0.235 71 A C 0.489 178.119 177.584 0.076 0.000 1.044 71 A CA 0.419 52.485 52.037 0.048 0.000 0.754 71 A CB -0.330 18.688 19.000 0.029 0.000 0.968 71 A HN 1.765 nan 8.150 nan 0.000 0.509 72 V N 5.634 125.603 119.914 0.092 0.000 2.521 72 V HA 0.168 4.290 4.120 0.003 0.000 0.286 72 V C -2.038 174.100 176.094 0.072 0.000 1.034 72 V CA -0.810 61.576 62.300 0.143 0.000 1.045 72 V CB 0.810 32.742 31.823 0.181 0.000 0.974 72 V HN 0.747 nan 8.190 nan 0.000 0.480 73 P HA 0.285 nan 4.420 nan 0.000 0.276 73 P C -0.740 176.539 177.300 -0.036 0.000 1.264 73 P CA -0.008 63.096 63.100 0.007 0.000 0.769 73 P CB 0.312 32.114 31.700 0.171 0.000 0.840 74 I N 4.905 125.358 120.570 -0.195 0.000 2.406 74 I HA 0.330 4.502 4.170 0.003 0.000 0.290 74 I C -0.187 175.706 176.117 -0.374 0.000 0.999 74 I CA -0.830 60.386 61.300 -0.141 0.000 1.124 74 I CB 0.980 38.922 38.000 -0.096 0.000 1.289 74 I HN 0.329 nan 8.210 nan 0.000 0.441 75 Y N 4.523 124.840 120.300 0.028 0.000 2.446 75 Y HA 0.625 5.175 4.550 0.000 0.000 0.338 75 Y C 0.127 175.962 175.900 -0.107 0.000 1.055 75 Y CA -0.827 57.248 58.100 -0.042 0.000 1.101 75 Y CB 2.207 40.633 38.460 -0.058 0.000 1.221 75 Y HN 0.189 nan 8.280 nan 0.000 0.460 76 V N 4.669 124.575 119.914 -0.014 0.000 2.588 76 V HA 0.520 4.642 4.120 0.003 0.000 0.304 76 V C -0.771 175.267 176.094 -0.093 0.000 1.042 76 V CA -0.907 61.358 62.300 -0.058 0.000 0.877 76 V CB 2.075 33.868 31.823 -0.049 0.000 0.996 76 V HN 0.696 nan 8.190 nan 0.000 0.425 77 I N 4.431 124.930 120.570 -0.118 0.000 2.769 77 I HA 0.805 4.977 4.170 0.003 0.000 0.298 77 I C -0.349 175.716 176.117 -0.087 0.000 1.128 77 I CA -0.209 61.010 61.300 -0.134 0.000 1.031 77 I CB 1.934 39.788 38.000 -0.243 0.000 1.235 77 I HN 1.019 nan 8.210 nan 0.000 0.423 78 C N 3.327 122.591 119.300 -0.061 0.000 3.274 78 C HA 0.480 4.942 4.460 0.003 0.000 0.371 78 C C 1.384 176.373 174.990 -0.002 0.000 2.432 78 C CA -0.672 58.335 59.018 -0.018 0.000 1.291 78 C CB 1.299 29.040 27.740 0.002 0.000 2.851 78 C HN 0.967 nan 8.230 nan 0.000 0.456 79 K N -0.429 119.999 120.400 0.047 0.000 2.026 79 K HA 0.058 4.380 4.320 0.003 0.000 0.208 79 K C 1.255 177.851 176.600 -0.008 0.000 1.048 79 K CA 1.958 58.275 56.287 0.050 0.000 0.929 79 K CB -0.207 32.314 32.500 0.035 0.000 0.713 79 K HN 0.717 nan 8.250 nan 0.000 0.439 80 L N -2.128 119.087 121.223 -0.013 0.000 3.039 80 L HA 0.279 4.621 4.340 0.003 0.000 0.269 80 L C 0.811 177.675 176.870 -0.009 0.000 1.169 80 L CA 0.255 55.085 54.840 -0.016 0.000 0.986 80 L CB 1.401 43.447 42.059 -0.022 0.000 1.377 80 L HN 0.489 nan 8.230 nan 0.000 0.575 81 G N 0.407 109.201 108.800 -0.010 0.000 2.159 81 G HA2 -0.267 3.695 3.960 0.003 0.000 0.227 81 G HA3 -0.267 3.695 3.960 0.003 0.000 0.227 81 G C 0.624 175.520 174.900 -0.005 0.000 0.986 81 G CA 0.440 45.535 45.100 -0.009 0.000 0.651 81 G HN 0.271 nan 8.290 nan 0.000 0.523 82 N N 0.913 119.611 118.700 -0.004 0.000 2.182 82 N HA 0.030 4.772 4.740 0.003 0.000 0.186 82 N C 1.607 177.116 175.510 -0.001 0.000 1.036 82 N CA 1.329 54.378 53.050 -0.002 0.000 0.850 82 N CB -0.295 38.191 38.487 -0.001 0.000 1.010 82 N HN 0.335 nan 8.380 nan 0.000 0.432 83 D N 0.629 121.030 120.400 0.002 0.000 2.144 83 D HA -0.091 4.551 4.640 0.003 0.000 0.199 83 D C 1.959 178.257 176.300 -0.004 0.000 0.984 83 D CA 1.072 55.074 54.000 0.003 0.000 0.834 83 D CB -0.382 40.423 40.800 0.009 0.000 0.955 83 D HN 0.298 nan 8.370 nan 0.000 0.465 84 S N 0.603 116.297 115.700 -0.010 0.000 2.399 84 S HA -0.203 4.269 4.470 0.003 0.000 0.231 84 S C 1.903 176.494 174.600 -0.016 0.000 1.022 84 S CA 0.779 58.968 58.200 -0.018 0.000 0.983 84 S CB -0.465 62.718 63.200 -0.027 0.000 0.803 84 S HN 0.293 nan 8.310 nan 0.000 0.480 85 Q N 1.325 121.118 119.800 -0.011 0.000 2.124 85 Q HA -0.080 4.262 4.340 0.003 0.000 0.202 85 Q C 2.218 178.213 176.000 -0.009 0.000 0.977 85 Q CA 1.471 57.268 55.803 -0.010 0.000 0.850 85 Q CB -0.258 28.477 28.738 -0.005 0.000 0.901 85 Q HN 0.648 nan 8.270 nan 0.000 0.429 86 K N 0.312 120.709 120.400 -0.007 0.000 2.097 86 K HA -0.073 4.249 4.320 0.003 0.000 0.205 86 K C 2.099 178.694 176.600 -0.007 0.000 1.050 86 K CA 1.071 57.355 56.287 -0.005 0.000 0.938 86 K CB -0.120 32.380 32.500 -0.001 0.000 0.718 86 K HN 0.122 nan 8.250 nan 0.000 0.442 87 A N 1.174 123.988 122.820 -0.010 0.000 1.898 87 A HA -0.099 4.223 4.320 0.003 0.000 0.216 87 A C 2.388 179.961 177.584 -0.018 0.000 1.181 87 A CA 1.176 53.205 52.037 -0.013 0.000 0.620 87 A CB -0.657 18.333 19.000 -0.017 0.000 0.819 87 A HN 0.050 nan 8.150 nan 0.000 0.442 88 V N 0.448 120.348 119.914 -0.023 0.000 2.282 88 V HA -0.310 3.812 4.120 0.003 0.000 0.249 88 V C 3.203 179.284 176.094 -0.022 0.000 1.057 88 V CA 2.906 65.188 62.300 -0.029 0.000 1.032 88 V CB -1.299 30.505 31.823 -0.032 0.000 0.645 88 V HN 0.761 nan 8.190 nan 0.000 0.447 89 K N -0.096 120.295 120.400 -0.016 0.000 2.032 89 K HA -0.199 4.123 4.320 0.003 0.000 0.209 89 K C 1.935 178.529 176.600 -0.010 0.000 1.048 89 K CA 2.244 58.524 56.287 -0.011 0.000 0.927 89 K CB -0.955 31.541 32.500 -0.008 0.000 0.712 89 K HN 0.568 nan 8.250 nan 0.000 0.441 90 I N 0.338 120.903 120.570 -0.008 0.000 2.226 90 I HA -0.216 3.956 4.170 0.003 0.000 0.245 90 I C 2.574 178.687 176.117 -0.006 0.000 1.100 90 I CA 1.147 62.444 61.300 -0.005 0.000 1.374 90 I CB -0.171 37.828 38.000 -0.002 0.000 1.057 90 I HN 0.211 nan 8.210 nan 0.000 0.413 91 L N -0.026 121.190 121.223 -0.011 0.000 2.046 91 L HA -0.240 4.102 4.340 0.003 0.000 0.208 91 L C 2.635 179.498 176.870 -0.011 0.000 1.077 91 L CA 1.445 56.278 54.840 -0.011 0.000 0.747 91 L CB -0.563 41.484 42.059 -0.020 0.000 0.896 91 L HN 0.284 nan 8.230 nan 0.000 0.432 92 Q N -0.752 119.039 119.800 -0.015 0.000 2.124 92 Q HA -0.166 4.176 4.340 0.003 0.000 0.202 92 Q C 2.382 178.378 176.000 -0.007 0.000 0.977 92 Q CA 1.715 57.510 55.803 -0.013 0.000 0.850 92 Q CB -0.084 28.644 28.738 -0.016 0.000 0.901 92 Q HN 0.440 nan 8.270 nan 0.000 0.429 93 S N 0.777 116.474 115.700 -0.005 0.000 2.387 93 S HA -0.050 4.422 4.470 0.003 0.000 0.226 93 S C 1.913 176.513 174.600 0.001 0.000 1.026 93 S CA 0.692 58.891 58.200 -0.002 0.000 0.972 93 S CB -0.094 63.105 63.200 -0.002 0.000 0.814 93 S HN 0.261 nan 8.310 nan 0.000 0.477 94 L N 0.885 122.108 121.223 0.001 0.000 2.046 94 L HA -0.105 4.237 4.340 0.003 0.000 0.208 94 L C 2.757 179.632 176.870 0.008 0.000 1.077 94 L CA 1.168 56.011 54.840 0.005 0.000 0.747 94 L CB -0.600 41.463 42.059 0.006 0.000 0.896 94 L HN 0.319 nan 8.230 nan 0.000 0.432 95 S N -0.277 115.427 115.700 0.007 0.000 2.351 95 S HA -0.236 4.236 4.470 0.003 0.000 0.220 95 S C 2.128 176.733 174.600 0.009 0.000 1.035 95 S CA 1.467 59.673 58.200 0.010 0.000 1.031 95 S CB -0.200 63.003 63.200 0.005 0.000 0.928 95 S HN 0.449 nan 8.310 nan 0.000 0.433 96 A N 0.805 123.628 122.820 0.005 0.000 1.978 96 A HA 0.192 4.514 4.320 0.003 0.000 0.220 96 A C 2.186 179.774 177.584 0.006 0.000 1.170 96 A CA 1.776 53.816 52.037 0.005 0.000 0.636 96 A CB -0.952 18.049 19.000 0.002 0.000 0.810 96 A HN 0.762 nan 8.150 nan 0.000 0.448 97 A N -1.734 121.090 122.820 0.006 0.000 2.251 97 A HA 0.245 4.567 4.320 0.003 0.000 0.209 97 A C 0.950 178.540 177.584 0.009 0.000 1.187 97 A CA 0.784 52.825 52.037 0.006 0.000 0.823 97 A CB -0.420 18.583 19.000 0.005 0.000 0.846 97 A HN 0.592 nan 8.150 nan 0.000 0.486 98 Q N -1.254 118.553 119.800 0.012 0.000 2.494 98 Q HA -0.259 4.083 4.340 0.003 0.000 0.266 98 Q C 0.393 176.404 176.000 0.018 0.000 1.053 98 Q CA 1.182 56.995 55.803 0.017 0.000 1.029 98 Q CB -1.818 26.930 28.738 0.016 0.000 1.423 98 Q HN 0.873 nan 8.270 nan 0.000 0.516 99 E N -0.085 120.124 120.200 0.016 0.000 2.299 99 E HA 0.084 4.436 4.350 0.003 0.000 0.193 99 E C 0.479 177.092 176.600 0.022 0.000 0.998 99 E CA 0.494 56.903 56.400 0.015 0.000 0.851 99 E CB 0.362 30.067 29.700 0.009 0.000 0.795 99 E HN 0.351 nan 8.360 nan 0.000 0.492 100 L N 1.248 122.487 121.223 0.026 0.000 2.341 100 L HA 0.274 4.616 4.340 0.003 0.000 0.267 100 L C 0.054 176.950 176.870 0.043 0.000 1.009 100 L CA -1.144 53.719 54.840 0.037 0.000 0.819 100 L CB 1.712 43.791 42.059 0.033 0.000 1.323 100 L HN -0.088 nan 8.230 nan 0.000 0.425 101 D N 1.448 121.883 120.400 0.059 0.000 2.406 101 D HA 0.065 4.707 4.640 0.003 0.000 0.234 101 D C -2.257 174.070 176.300 0.046 0.000 1.196 101 D CA -0.507 53.528 54.000 0.058 0.000 0.881 101 D CB 0.207 41.052 40.800 0.075 0.000 1.205 101 D HN 0.179 nan 8.370 nan 0.000 0.453 102 P HA 0.104 nan 4.420 nan 0.000 0.265 102 P C -0.545 176.775 177.300 0.033 0.000 1.193 102 P CA 0.362 63.480 63.100 0.030 0.000 0.765 102 P CB 0.539 32.254 31.700 0.026 0.000 0.823 103 L N 2.098 123.332 121.223 0.019 0.000 2.370 103 L HA 0.550 4.892 4.340 0.003 0.000 0.266 103 L C 0.049 176.910 176.870 -0.015 0.000 1.002 103 L CA -0.566 54.279 54.840 0.008 0.000 0.818 103 L CB 2.302 44.359 42.059 -0.002 0.000 1.325 103 L HN 0.158 nan 8.230 nan 0.000 0.418 104 T N 1.711 116.242 114.554 -0.038 0.000 2.791 104 T HA 0.564 4.916 4.350 0.003 0.000 0.288 104 T C -0.444 174.164 174.700 -0.153 0.000 0.999 104 T CA -0.404 61.654 62.100 -0.072 0.000 0.952 104 T CB 1.626 70.460 68.868 -0.057 0.000 0.938 104 T HN 0.206 nan 8.240 nan 0.000 0.444 105 V N 4.965 124.791 119.914 -0.146 0.000 2.540 105 V HA 0.711 4.833 4.120 0.003 0.000 0.302 105 V C -0.311 175.669 176.094 -0.190 0.000 1.035 105 V CA -1.004 61.186 62.300 -0.183 0.000 0.873 105 V CB 1.725 33.486 31.823 -0.103 0.000 0.992 105 V HN 0.670 nan 8.190 nan 0.000 0.428 106 R N 2.599 122.939 120.500 -0.265 0.000 2.651 106 R HA 0.494 4.836 4.340 0.003 0.000 0.278 106 R C -1.375 174.888 176.300 -0.061 0.000 1.010 106 R CA -0.705 55.309 56.100 -0.144 0.000 0.896 106 R CB 2.516 32.737 30.300 -0.132 0.000 1.211 106 R HN 0.956 nan 8.270 nan 0.000 0.456 107 D N 0.325 120.720 120.400 -0.008 0.000 2.326 107 D HA 0.282 4.924 4.640 0.003 0.000 0.248 107 D C -0.412 175.908 176.300 0.033 0.000 1.001 107 D CA -0.655 53.346 54.000 0.003 0.000 0.961 107 D CB 1.503 42.293 40.800 -0.017 0.000 1.183 107 D HN 0.062 nan 8.370 nan 0.000 0.502 108 V N 1.323 121.236 119.914 -0.002 0.000 2.385 108 V HA 0.103 4.225 4.120 0.003 0.000 0.269 108 V C 0.537 176.641 176.094 0.016 0.000 1.043 108 V CA -0.913 61.391 62.300 0.007 0.000 0.906 108 V CB 1.167 32.947 31.823 -0.071 0.000 0.995 108 V HN 0.407 nan 8.190 nan 0.000 0.467 109 V N 5.607 125.544 119.914 0.038 0.000 2.540 109 V HA 0.370 4.492 4.120 0.003 0.000 0.297 109 V C 1.508 177.619 176.094 0.028 0.000 1.024 109 V CA 1.586 63.903 62.300 0.029 0.000 1.105 109 V CB 0.198 32.041 31.823 0.033 0.000 0.938 109 V HN 1.259 nan 8.190 nan 0.000 0.482 110 G N 3.420 112.230 108.800 0.017 0.000 2.199 110 G HA2 -0.028 3.934 3.960 0.003 0.000 0.254 110 G HA3 -0.028 3.934 3.960 0.003 0.000 0.254 110 G C 1.029 175.937 174.900 0.013 0.000 0.982 110 G CA 0.322 45.432 45.100 0.016 0.000 0.632 110 G HN 2.208 nan 8.290 nan 0.000 0.529 111 G N -0.373 108.429 108.800 0.003 0.000 2.578 111 G HA2 -0.111 3.851 3.960 0.003 0.000 0.275 111 G HA3 -0.111 3.851 3.960 0.003 0.000 0.275 111 G C 0.472 175.357 174.900 -0.026 0.000 1.271 111 G CA 0.235 45.320 45.100 -0.025 0.000 0.941 111 G HN 1.332 nan 8.290 nan 0.000 0.564 115 W N 2.014 123.268 121.300 -0.078 0.000 2.335 115 W HA -0.167 4.493 4.660 0.000 0.000 0.311 115 W C 2.028 178.521 176.519 -0.043 0.000 1.213 115 W CA 3.000 60.294 57.345 -0.086 0.000 1.274 115 W CB -0.441 28.901 29.460 -0.197 0.000 1.148 115 W HN 0.488 nan 8.180 nan 0.000 0.498 116 A N 0.685 123.626 122.820 0.202 0.000 1.930 116 A HA -0.028 4.294 4.320 0.003 0.000 0.217 116 A C 2.171 179.797 177.584 0.070 0.000 1.175 116 A CA 2.535 54.696 52.037 0.207 0.000 0.627 116 A CB -1.241 17.956 19.000 0.327 0.000 0.815 116 A HN 0.307 nan 8.150 nan 0.000 0.443 117 A N -0.757 122.089 122.820 0.043 0.000 1.929 117 A HA -0.058 4.264 4.320 0.003 0.000 0.216 117 A C 2.102 179.664 177.584 -0.035 0.000 1.176 117 A CA 1.785 53.828 52.037 0.011 0.000 0.628 117 A CB -0.191 18.818 19.000 0.015 0.000 0.816 117 A HN 0.515 nan 8.150 nan 0.000 0.444 118 K N -1.671 118.682 120.400 -0.079 0.000 2.387 118 K HA 0.278 4.600 4.320 0.003 0.000 0.197 118 K C 1.226 177.702 176.600 -0.207 0.000 1.127 118 K CA 0.191 56.411 56.287 -0.112 0.000 0.950 118 K CB 0.352 32.801 32.500 -0.085 0.000 1.017 118 K HN 0.288 nan 8.250 nan 0.000 0.519 119 I N 0.378 120.728 120.570 -0.366 0.000 3.194 119 I HA 0.056 4.228 4.170 0.003 0.000 0.271 119 I C -0.001 175.796 176.117 -0.534 0.000 1.150 119 I CA 0.767 61.700 61.300 -0.611 0.000 1.440 119 I CB 0.028 37.275 38.000 -1.256 0.000 1.276 119 I HN -0.009 nan 8.210 nan 0.000 0.457 120 D N 0.381 120.495 120.400 -0.477 0.000 2.375 120 D HA 0.333 4.975 4.640 0.003 0.000 0.241 120 D C 0.903 177.227 176.300 0.040 0.000 1.361 120 D CA -0.135 53.770 54.000 -0.158 0.000 0.995 120 D CB 1.261 42.052 40.800 -0.015 0.000 1.312 120 D HN 0.163 nan 8.370 nan 0.000 0.576 121 G N 1.741 110.560 108.800 0.032 0.000 2.625 121 G HA2 -0.180 3.782 3.960 0.003 0.000 0.214 121 G HA3 -0.180 3.782 3.960 0.003 0.000 0.214 121 G C 1.308 176.279 174.900 0.118 0.000 1.132 121 G CA 1.302 46.449 45.100 0.078 0.000 0.782 121 G HN 0.535 nan 8.290 nan 0.000 0.538 122 T N -2.548 112.087 114.554 0.135 0.000 3.085 122 T HA 0.159 4.511 4.350 0.003 0.000 0.263 122 T C 0.811 175.612 174.700 0.168 0.000 1.127 122 T CA -0.498 61.679 62.100 0.127 0.000 1.103 122 T CB -0.257 68.674 68.868 0.104 0.000 0.921 122 T HN 0.035 nan 8.240 nan 0.000 0.510 123 F N 5.138 125.186 119.950 0.163 0.000 2.506 123 F HA 0.373 4.903 4.527 0.004 0.000 0.371 123 F C -1.966 173.930 175.800 0.161 0.000 1.078 123 F CA -2.462 55.657 58.000 0.197 0.000 1.195 123 F CB 0.797 40.001 39.000 0.339 0.000 1.099 123 F HN 0.043 nan 8.300 nan 0.000 0.548 124 P HA 0.096 nan 4.420 nan 0.000 0.279 124 P C -1.306 176.125 177.300 0.219 0.000 1.252 124 P CA -0.578 62.548 63.100 0.043 0.000 0.811 124 P CB 0.898 32.559 31.700 -0.066 0.000 1.035 125 Q N 1.071 120.971 119.800 0.166 0.000 2.421 125 Q HA 0.199 4.541 4.340 0.003 0.000 0.255 125 Q C -0.045 176.071 176.000 0.194 0.000 1.013 125 Q CA 0.598 56.476 55.803 0.125 0.000 0.895 125 Q CB 0.072 28.844 28.738 0.056 0.000 1.271 125 Q HN 0.618 nan 8.270 nan 0.000 0.460 126 Y N 0.000 120.327 120.300 0.044 0.000 2.660 126 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 126 Y CA 0.000 58.112 58.100 0.019 0.000 1.940 126 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 126 Y HN 0.000 nan 8.280 nan 0.000 0.758