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 3kvz_1_B DATA FIRST_RESID 5 DATA SEQUENCE MRVGERFTHD FVVPPHKTVR HLYPESPEFA EFPEVFATGF MVGLMEWACV DATA SEQUENCE RAMAPYLEPG EGSLGTAICV THTAATPPGL TVTVTAELRS VEGRRLSWRV DATA SEQUENCE SAHDGVDEIG SGTHERAVIH LEKFNAKVRQ KTP 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.141 176.300 -0.265 0.000 1.140 5 M CA 0.000 54.960 55.300 -0.567 0.000 0.988 5 M CB 0.000 31.920 32.600 -1.133 0.000 1.302 6 R N 0.926 121.320 120.500 -0.176 0.000 2.312 6 R HA 0.670 5.013 4.340 0.005 0.000 0.311 6 R C -0.761 175.461 176.300 -0.130 0.000 1.004 6 R CA -0.914 55.120 56.100 -0.111 0.000 0.902 6 R CB 2.114 32.388 30.300 -0.043 0.000 1.073 6 R HN 0.505 nan 8.270 nan 0.000 0.457 7 V N 2.619 122.454 119.914 -0.131 0.000 2.617 7 V HA 0.064 4.187 4.120 0.005 0.000 0.304 7 V C 1.455 177.501 176.094 -0.079 0.000 1.040 7 V CA 1.954 64.174 62.300 -0.133 0.000 1.149 7 V CB 0.829 32.580 31.823 -0.120 0.000 0.914 7 V HN 1.184 nan 8.190 nan 0.000 0.487 8 G N 2.452 111.212 108.800 -0.066 0.000 2.234 8 G HA2 -0.165 3.798 3.960 0.005 0.000 0.235 8 G HA3 -0.165 3.798 3.960 0.005 0.000 0.235 8 G C 0.270 175.179 174.900 0.014 0.000 0.997 8 G CA 0.403 45.491 45.100 -0.020 0.000 0.623 8 G HN 1.262 nan 8.290 nan 0.000 0.514 9 E N 1.046 121.254 120.200 0.014 0.000 2.376 9 E HA 0.632 4.985 4.350 0.005 0.000 0.266 9 E C 0.371 177.050 176.600 0.132 0.000 1.009 9 E CA 0.421 56.861 56.400 0.067 0.000 0.902 9 E CB 0.151 29.889 29.700 0.063 0.000 0.972 9 E HN 0.773 nan 8.360 nan 0.000 0.439 10 R N 0.633 121.217 120.500 0.141 0.000 2.589 10 R HA 0.696 5.039 4.340 0.005 0.000 0.293 10 R C -0.931 175.499 176.300 0.216 0.000 0.963 10 R CA -0.648 55.551 56.100 0.165 0.000 0.905 10 R CB 1.502 31.857 30.300 0.092 0.000 1.144 10 R HN 0.641 nan 8.270 nan 0.000 0.459 11 F N 0.725 120.712 119.950 0.061 0.000 2.540 11 F HA 0.505 5.035 4.527 0.004 0.000 0.317 11 F C -1.024 174.737 175.800 -0.064 0.000 1.104 11 F CA -0.317 57.680 58.000 -0.005 0.000 0.913 11 F CB 2.257 41.235 39.000 -0.037 0.000 1.170 11 F HN 0.327 nan 8.300 nan 0.000 0.450 12 T N 5.261 119.185 114.554 -1.051 0.000 2.863 12 T HA 0.539 4.892 4.350 0.005 0.000 0.285 12 T C -1.414 172.667 174.700 -1.032 0.000 1.009 12 T CA -0.446 61.160 62.100 -0.822 0.000 0.989 12 T CB 1.074 69.724 68.868 -0.362 0.000 1.004 12 T HN 0.752 nan 8.240 nan 0.000 0.455 13 H N -0.109 118.557 119.070 -0.672 0.000 2.961 13 H HA 0.654 5.213 4.556 0.005 0.000 0.371 13 H C -1.626 173.532 175.328 -0.282 0.000 1.190 13 H CA -1.449 54.327 56.048 -0.454 0.000 1.138 13 H CB 0.974 30.490 29.762 -0.410 0.000 1.816 13 H HN 0.353 nan 8.280 nan 0.000 0.551 14 D N 1.035 121.344 120.400 -0.152 0.000 2.269 14 D HA 0.435 5.077 4.640 0.005 0.000 0.244 14 D C -1.021 175.183 176.300 -0.161 0.000 0.992 14 D CA -0.273 53.632 54.000 -0.159 0.000 0.894 14 D CB 2.393 43.111 40.800 -0.137 0.000 1.248 14 D HN 0.382 nan 8.370 nan 0.000 0.468 15 F N 1.149 120.908 119.950 -0.319 0.000 2.991 15 F HA 0.178 4.707 4.527 0.005 0.000 0.355 15 F C -1.386 174.238 175.800 -0.293 0.000 1.262 15 F CA -0.739 57.071 58.000 -0.317 0.000 1.127 15 F CB 0.954 39.753 39.000 -0.334 0.000 1.447 15 F HN 0.029 nan 8.300 nan 0.000 0.584 16 V N 6.508 125.991 119.914 -0.720 0.000 2.446 16 V HA 0.116 4.238 4.120 0.005 0.000 0.276 16 V C 0.200 175.682 176.094 -1.021 0.000 1.030 16 V CA -0.360 61.546 62.300 -0.656 0.000 1.033 16 V CB 0.853 32.417 31.823 -0.432 0.000 0.993 16 V HN 0.509 nan 8.190 nan 0.000 0.477 17 V N 9.987 129.428 119.914 -0.788 0.000 2.450 17 V HA 0.138 4.261 4.120 0.005 0.000 0.281 17 V C -1.475 174.299 176.094 -0.534 0.000 1.019 17 V CA -0.816 61.043 62.300 -0.735 0.000 1.062 17 V CB 0.714 32.180 31.823 -0.595 0.000 0.979 17 V HN 0.788 nan 8.190 nan 0.000 0.477 18 P HA 0.357 nan 4.420 nan 0.000 0.281 18 P C -2.388 174.692 177.300 -0.366 0.000 1.281 18 P CA -2.138 60.707 63.100 -0.425 0.000 0.811 18 P CB 0.658 32.045 31.700 -0.521 0.000 1.154 19 P HA -0.136 nan 4.420 nan 0.000 0.220 19 P C 1.096 178.194 177.300 -0.336 0.000 1.148 19 P CA 1.530 64.538 63.100 -0.152 0.000 0.803 19 P CB -0.571 31.107 31.700 -0.036 0.000 0.782 20 H N -2.135 116.660 119.070 -0.459 0.000 2.555 20 H HA 0.263 4.822 4.556 0.005 0.000 0.283 20 H C 0.473 175.468 175.328 -0.555 0.000 1.037 20 H CA 0.263 55.797 56.048 -0.858 0.000 1.169 20 H CB -0.070 29.429 29.762 -0.439 0.000 1.375 20 H HN -0.038 nan 8.280 nan 0.000 0.582 21 K N 1.740 121.829 120.400 -0.518 0.000 2.455 21 K HA 0.108 4.431 4.320 0.005 0.000 0.206 21 K C 0.617 177.286 176.600 0.114 0.000 1.027 21 K CA 0.113 56.111 56.287 -0.483 0.000 1.113 21 K CB 0.872 33.186 32.500 -0.309 0.000 0.850 21 K HN 0.513 nan 8.250 nan 0.000 0.503 22 T N -2.976 111.689 114.554 0.184 0.000 2.788 22 T HA 0.193 4.546 4.350 0.005 0.000 0.280 22 T C 1.758 176.666 174.700 0.346 0.000 0.984 22 T CA -0.643 61.635 62.100 0.297 0.000 0.972 22 T CB 1.018 70.036 68.868 0.250 0.000 1.039 22 T HN -0.192 nan 8.240 nan 0.000 0.530 23 V N 1.879 121.907 119.914 0.189 0.000 2.282 23 V HA -0.268 3.855 4.120 0.005 0.000 0.249 23 V C 2.966 179.025 176.094 -0.059 0.000 1.057 23 V CA 2.450 64.719 62.300 -0.051 0.000 1.032 23 V CB -1.371 30.348 31.823 -0.173 0.000 0.645 23 V HN 0.956 nan 8.190 nan 0.000 0.447 24 R N -0.332 120.228 120.500 0.100 0.000 2.193 24 R HA -0.158 4.185 4.340 0.005 0.000 0.229 24 R C 1.991 178.317 176.300 0.043 0.000 1.110 24 R CA 1.854 58.005 56.100 0.084 0.000 0.988 24 R CB -0.750 29.593 30.300 0.073 0.000 0.871 24 R HN 0.596 nan 8.270 nan 0.000 0.458 25 H N -0.051 119.124 119.070 0.175 0.000 2.544 25 H HA 0.056 4.615 4.556 0.005 0.000 0.269 25 H C 1.822 177.294 175.328 0.240 0.000 0.970 25 H CA 0.612 56.798 56.048 0.230 0.000 1.219 25 H CB 0.386 30.314 29.762 0.278 0.000 1.421 25 H HN 0.149 nan 8.280 nan 0.000 0.555 26 L N 0.104 121.458 121.223 0.219 0.000 2.044 26 L HA -0.097 4.246 4.340 0.005 0.000 0.205 26 L C 0.029 176.767 176.870 -0.221 0.000 1.075 26 L CA 1.617 56.359 54.840 -0.163 0.000 0.747 26 L CB -0.084 41.716 42.059 -0.432 0.000 0.903 26 L HN 0.021 nan 8.230 nan 0.000 0.435 27 Y N -0.722 119.598 120.300 0.032 0.000 2.805 27 Y HA 0.325 4.878 4.550 0.005 0.000 0.339 27 Y C -1.738 174.216 175.900 0.090 0.000 1.012 27 Y CA -2.004 56.150 58.100 0.090 0.000 1.262 27 Y CB 0.658 39.217 38.460 0.164 0.000 1.100 27 Y HN 0.074 nan 8.280 nan 0.000 0.559 28 P HA -0.226 nan 4.420 nan 0.000 0.218 28 P C 1.280 178.630 177.300 0.084 0.000 1.148 28 P CA 1.523 64.658 63.100 0.059 0.000 0.822 28 P CB 0.366 32.081 31.700 0.025 0.000 0.784 29 E N -0.600 119.673 120.200 0.122 0.000 2.478 29 E HA -0.047 4.305 4.350 0.005 0.000 0.198 29 E C 0.435 177.083 176.600 0.080 0.000 1.046 29 E CA 0.477 56.937 56.400 0.101 0.000 0.870 29 E CB -0.522 29.245 29.700 0.113 0.000 0.818 29 E HN 0.088 nan 8.360 nan 0.000 0.527 30 S N 1.991 117.757 115.700 0.109 0.000 2.430 30 S HA 0.264 4.737 4.470 0.005 0.000 0.289 30 S C -1.929 172.673 174.600 0.002 0.000 1.143 30 S CA -1.631 56.569 58.200 0.001 0.000 1.067 30 S CB 1.477 64.639 63.200 -0.063 0.000 0.964 30 S HN -0.181 nan 8.310 nan 0.000 0.485 31 P HA 0.032 nan 4.420 nan 0.000 0.221 31 P C 0.680 177.977 177.300 -0.004 0.000 1.150 31 P CA 0.709 63.807 63.100 -0.003 0.000 0.800 31 P CB 0.186 31.877 31.700 -0.015 0.000 0.787 32 E N -1.383 118.757 120.200 -0.100 0.000 2.208 32 E HA -0.050 4.303 4.350 0.005 0.000 0.193 32 E C 1.454 178.065 176.600 0.017 0.000 0.988 32 E CA 0.940 57.281 56.400 -0.098 0.000 0.828 32 E CB -0.799 28.758 29.700 -0.240 0.000 0.763 32 E HN 0.368 nan 8.360 nan 0.000 0.478 33 F N -0.307 119.614 119.950 -0.049 0.000 2.698 33 F HA 0.178 4.708 4.527 0.004 0.000 0.295 33 F C 2.170 178.009 175.800 0.065 0.000 1.124 33 F CA -0.091 57.818 58.000 -0.152 0.000 1.426 33 F CB 0.192 39.049 39.000 -0.239 0.000 1.120 33 F HN 0.050 nan 8.300 nan 0.000 0.583 34 A N -0.001 122.967 122.820 0.248 0.000 1.978 34 A HA -0.179 4.144 4.320 0.005 0.000 0.220 34 A C 1.649 179.349 177.584 0.193 0.000 1.170 34 A CA 1.589 53.730 52.037 0.175 0.000 0.636 34 A CB -0.303 18.761 19.000 0.106 0.000 0.810 34 A HN 0.219 nan 8.150 nan 0.000 0.448 35 E N -1.409 118.939 120.200 0.247 0.000 2.499 35 E HA 0.248 4.601 4.350 0.005 0.000 0.199 35 E C -0.514 176.237 176.600 0.252 0.000 1.016 35 E CA -0.511 56.013 56.400 0.206 0.000 0.933 35 E CB -0.226 29.553 29.700 0.132 0.000 1.050 35 E HN 0.618 nan 8.360 nan 0.000 0.462 36 F N 2.412 122.430 119.950 0.114 0.000 2.589 36 F HA 0.039 4.568 4.527 0.004 0.000 0.352 36 F C -1.252 174.590 175.800 0.071 0.000 1.168 36 F CA -1.442 56.617 58.000 0.097 0.000 1.353 36 F CB 0.134 39.195 39.000 0.102 0.000 1.116 36 F HN -0.104 nan 8.300 nan 0.000 0.608 37 P HA -0.085 nan 4.420 nan 0.000 0.267 37 P C -0.816 176.571 177.300 0.145 0.000 1.201 37 P CA 0.205 63.352 63.100 0.079 0.000 0.775 37 P CB 0.402 32.116 31.700 0.023 0.000 0.854 38 E N 1.503 121.772 120.200 0.116 0.000 1.972 38 E HA 0.172 4.525 4.350 0.005 0.000 0.292 38 E C -0.106 176.567 176.600 0.122 0.000 1.193 38 E CA -0.015 56.464 56.400 0.131 0.000 1.228 38 E CB -0.234 29.531 29.700 0.108 0.000 1.167 38 E HN 0.220 nan 8.360 nan 0.000 0.479 39 V N -1.423 118.583 119.914 0.153 0.000 3.001 39 V HA 0.484 4.607 4.120 0.005 0.000 0.314 39 V C 0.008 176.258 176.094 0.259 0.000 1.099 39 V CA -1.369 61.031 62.300 0.167 0.000 0.989 39 V CB 1.726 33.623 31.823 0.123 0.000 1.040 39 V HN 0.303 nan 8.190 nan 0.000 0.434 40 F N 2.570 122.587 119.950 0.112 0.000 2.590 40 F HA 0.493 5.023 4.527 0.005 0.000 0.389 40 F C 1.083 177.038 175.800 0.258 0.000 1.049 40 F CA 0.072 58.177 58.000 0.175 0.000 1.199 40 F CB 0.250 39.354 39.000 0.174 0.000 1.058 40 F HN 0.985 nan 8.300 nan 0.000 0.556 41 A N 5.244 128.119 122.820 0.092 0.000 2.477 41 A HA 0.148 4.471 4.320 0.005 0.000 0.246 41 A C 1.250 178.734 177.584 -0.167 0.000 1.078 41 A CA 0.036 52.056 52.037 -0.028 0.000 0.770 41 A CB 0.403 19.378 19.000 -0.043 0.000 1.011 41 A HN 0.950 nan 8.150 nan 0.000 0.494 42 T N 2.867 117.419 114.554 -0.002 0.000 2.653 42 T HA -0.194 4.159 4.350 0.005 0.000 0.268 42 T C 2.045 176.631 174.700 -0.190 0.000 1.035 42 T CA 2.296 64.399 62.100 0.004 0.000 1.154 42 T CB -0.454 68.500 68.868 0.144 0.000 0.862 42 T HN 0.949 nan 8.240 nan 0.000 0.441 43 G N 0.048 108.707 108.800 -0.235 0.000 2.448 43 G HA2 -0.129 3.834 3.960 0.005 0.000 0.219 43 G HA3 -0.129 3.834 3.960 0.005 0.000 0.219 43 G C 1.159 175.853 174.900 -0.343 0.000 1.127 43 G CA 0.329 45.254 45.100 -0.292 0.000 0.766 43 G HN 0.432 nan 8.290 nan 0.000 0.552 44 F N -0.225 119.526 119.950 -0.332 0.000 2.335 44 F HA 0.299 4.829 4.527 0.005 0.000 0.296 44 F C 2.614 178.115 175.800 -0.498 0.000 1.091 44 F CA 0.474 58.233 58.000 -0.401 0.000 1.399 44 F CB -0.344 38.377 39.000 -0.466 0.000 1.067 44 F HN 0.060 nan 8.300 nan 0.000 0.520 45 M N -0.405 118.863 119.600 -0.553 0.000 2.067 45 M HA -0.201 4.282 4.480 0.005 0.000 0.260 45 M C 2.166 178.379 176.300 -0.145 0.000 1.069 45 M CA 1.592 56.709 55.300 -0.304 0.000 1.117 45 M CB -0.293 32.058 32.600 -0.416 0.000 1.334 45 M HN -0.014 nan 8.290 nan 0.000 0.407 46 V N 0.562 120.368 119.914 -0.180 0.000 2.231 46 V HA -0.303 3.820 4.120 0.005 0.000 0.250 46 V C 2.567 178.585 176.094 -0.127 0.000 1.058 46 V CA 2.361 64.569 62.300 -0.154 0.000 1.022 46 V CB -1.872 29.867 31.823 -0.139 0.000 0.640 46 V HN 0.754 nan 8.190 nan 0.000 0.445 47 G N -0.565 108.188 108.800 -0.078 0.000 2.469 47 G HA2 -0.300 3.663 3.960 0.005 0.000 0.219 47 G HA3 -0.300 3.663 3.960 0.005 0.000 0.219 47 G C 1.577 176.522 174.900 0.075 0.000 1.150 47 G CA 1.309 46.398 45.100 -0.019 0.000 0.763 47 G HN 0.456 nan 8.290 nan 0.000 0.561 48 L N 0.151 121.444 121.223 0.116 0.000 2.141 48 L HA 0.151 4.494 4.340 0.005 0.000 0.209 48 L C 2.812 179.798 176.870 0.194 0.000 1.094 48 L CA 1.500 56.470 54.840 0.218 0.000 0.763 48 L CB -0.266 41.887 42.059 0.156 0.000 0.908 48 L HN 0.267 nan 8.230 nan 0.000 0.437 49 M N -1.228 118.394 119.600 0.037 0.000 2.156 49 M HA -0.149 4.334 4.480 0.005 0.000 0.264 49 M C 2.061 178.273 176.300 -0.147 0.000 1.067 49 M CA 1.506 56.769 55.300 -0.061 0.000 1.131 49 M CB -0.430 32.095 32.600 -0.124 0.000 1.368 49 M HN 0.219 nan 8.290 nan 0.000 0.416 50 E N -0.263 119.814 120.200 -0.205 0.000 2.070 50 E HA -0.260 4.093 4.350 0.005 0.000 0.197 50 E C 1.784 178.397 176.600 0.021 0.000 1.004 50 E CA 1.379 57.677 56.400 -0.171 0.000 0.805 50 E CB -0.345 29.281 29.700 -0.124 0.000 0.744 50 E HN 0.576 nan 8.360 nan 0.000 0.451 51 W N 1.507 122.749 121.300 -0.098 0.000 2.325 51 W HA -0.182 4.481 4.660 0.004 0.000 0.299 51 W C 2.317 178.798 176.519 -0.062 0.000 1.215 51 W CA 1.662 58.995 57.345 -0.020 0.000 1.244 51 W CB -0.663 28.847 29.460 0.084 0.000 1.140 51 W HN 0.047 nan 8.180 nan 0.000 0.523 52 A N -0.654 122.140 122.820 -0.044 0.000 1.898 52 A HA -0.222 4.101 4.320 0.005 0.000 0.216 52 A C 2.163 179.559 177.584 -0.312 0.000 1.181 52 A CA 2.044 53.894 52.037 -0.312 0.000 0.620 52 A CB -1.325 17.467 19.000 -0.347 0.000 0.819 52 A HN 0.297 nan 8.150 nan 0.000 0.442 53 C N -1.333 117.688 119.300 -0.465 0.000 2.457 53 C HA 0.020 4.483 4.460 0.005 0.000 0.278 53 C C 2.639 177.317 174.990 -0.519 0.000 1.309 53 C CA 0.566 59.015 59.018 -0.949 0.000 1.735 53 C CB -1.287 25.580 27.740 -1.455 0.000 1.992 53 C HN 0.422 nan 8.230 nan 0.000 0.493 54 V N 1.460 121.242 119.914 -0.220 0.000 2.282 54 V HA -0.284 3.839 4.120 0.005 0.000 0.249 54 V C 2.695 178.728 176.094 -0.102 0.000 1.057 54 V CA 2.072 64.327 62.300 -0.076 0.000 1.032 54 V CB -0.685 31.160 31.823 0.037 0.000 0.645 54 V HN 0.517 nan 8.190 nan 0.000 0.447 55 R N -0.081 120.322 120.500 -0.162 0.000 2.080 55 R HA -0.163 4.180 4.340 0.005 0.000 0.236 55 R C 2.483 178.490 176.300 -0.488 0.000 1.137 55 R CA 1.606 57.512 56.100 -0.323 0.000 0.943 55 R CB -0.743 29.263 30.300 -0.489 0.000 0.846 55 R HN 0.546 nan 8.270 nan 0.000 0.431 56 A N 1.076 123.500 122.820 -0.660 0.000 1.883 56 A HA -0.208 4.115 4.320 0.005 0.000 0.217 56 A C 2.209 179.813 177.584 0.033 0.000 1.186 56 A CA 1.658 53.476 52.037 -0.365 0.000 0.624 56 A CB -0.495 18.406 19.000 -0.165 0.000 0.822 56 A HN 0.229 nan 8.150 nan 0.000 0.444 57 M N -0.682 118.956 119.600 0.063 0.000 2.213 57 M HA -0.129 4.354 4.480 0.005 0.000 0.263 57 M C 2.477 178.917 176.300 0.234 0.000 1.062 57 M CA 1.153 56.595 55.300 0.236 0.000 1.105 57 M CB -0.395 32.320 32.600 0.191 0.000 1.385 57 M HN 0.502 nan 8.290 nan 0.000 0.417 58 A N 0.894 123.758 122.820 0.072 0.000 1.948 58 A HA -0.139 4.184 4.320 0.005 0.000 0.220 58 A C -0.336 177.246 177.584 -0.003 0.000 1.177 58 A CA 1.596 53.650 52.037 0.027 0.000 0.636 58 A CB -2.037 16.952 19.000 -0.018 0.000 0.815 58 A HN 0.344 nan 8.150 nan 0.000 0.449 59 P HA -0.119 nan 4.420 nan 0.000 0.221 59 P C 0.355 177.426 177.300 -0.382 0.000 1.145 59 P CA 1.014 63.939 63.100 -0.292 0.000 0.795 59 P CB -0.158 31.235 31.700 -0.512 0.000 0.775 60 Y N -1.924 118.375 120.300 -0.001 0.000 2.462 60 Y HA 0.191 4.744 4.550 0.006 0.000 0.261 60 Y C 1.236 177.135 175.900 -0.001 0.000 1.146 60 Y CA -0.430 57.672 58.100 0.004 0.000 1.283 60 Y CB -0.242 38.227 38.460 0.015 0.000 1.090 60 Y HN -0.156 nan 8.280 nan 0.000 0.526 61 L N 1.336 122.619 121.223 0.100 0.000 2.418 61 L HA 0.164 4.507 4.340 0.005 0.000 0.265 61 L C 0.408 177.283 176.870 0.009 0.000 1.143 61 L CA -0.668 54.202 54.840 0.049 0.000 0.809 61 L CB 0.635 42.712 42.059 0.028 0.000 1.124 61 L HN 0.141 nan 8.230 nan 0.000 0.456 62 E N 1.794 121.991 120.200 -0.005 0.000 2.369 62 E HA 0.283 4.636 4.350 0.005 0.000 0.255 62 E C -2.243 174.330 176.600 -0.045 0.000 1.172 62 E CA -1.909 54.477 56.400 -0.024 0.000 0.932 62 E CB -0.242 29.441 29.700 -0.028 0.000 1.040 62 E HN 0.294 nan 8.360 nan 0.000 0.454 63 P HA 0.054 nan 4.420 nan 0.000 0.269 63 P C 0.748 177.987 177.300 -0.101 0.000 1.215 63 P CA 0.896 63.962 63.100 -0.057 0.000 0.780 63 P CB 0.333 32.009 31.700 -0.040 0.000 0.898 64 G N 0.326 109.064 108.800 -0.103 0.000 2.228 64 G HA2 -0.298 3.665 3.960 0.005 0.000 0.270 64 G HA3 -0.298 3.665 3.960 0.005 0.000 0.270 64 G C 0.168 174.928 174.900 -0.235 0.000 0.976 64 G CA 0.100 45.100 45.100 -0.167 0.000 0.636 64 G HN 0.591 nan 8.290 nan 0.000 0.542 65 E N 0.370 120.471 120.200 -0.165 0.000 2.249 65 E HA 0.543 4.896 4.350 0.005 0.000 0.280 65 E C 0.825 177.388 176.600 -0.061 0.000 1.016 65 E CA 0.247 56.577 56.400 -0.116 0.000 0.830 65 E CB 1.078 30.735 29.700 -0.073 0.000 1.081 65 E HN 0.386 nan 8.360 nan 0.000 0.395 66 G N 0.924 109.693 108.800 -0.051 0.000 3.243 66 G HA2 0.598 4.561 3.960 0.005 0.000 0.248 66 G HA3 0.598 4.561 3.960 0.005 0.000 0.248 66 G C -1.014 173.854 174.900 -0.054 0.000 1.267 66 G CA -0.413 44.657 45.100 -0.050 0.000 0.906 66 G HN 0.530 nan 8.290 nan 0.000 0.592 67 S N -1.620 114.037 115.700 -0.071 0.000 2.607 67 S HA 0.807 5.280 4.470 0.005 0.000 0.273 67 S C -1.359 173.174 174.600 -0.111 0.000 1.148 67 S CA -0.743 57.415 58.200 -0.070 0.000 0.833 67 S CB 1.754 64.951 63.200 -0.005 0.000 1.130 67 S HN 0.645 nan 8.310 nan 0.000 0.470 68 L N 0.623 121.780 121.223 -0.110 0.000 2.424 68 L HA 0.735 5.078 4.340 0.005 0.000 0.258 68 L C 0.400 177.249 176.870 -0.035 0.000 0.995 68 L CA -0.976 53.801 54.840 -0.104 0.000 0.821 68 L CB 2.399 44.337 42.059 -0.202 0.000 1.383 68 L HN 1.033 nan 8.230 nan 0.000 0.410 69 G N -0.687 108.132 108.800 0.032 0.000 2.370 69 G HA2 0.425 4.388 3.960 0.005 0.000 0.272 69 G HA3 0.425 4.388 3.960 0.005 0.000 0.272 69 G C 0.580 175.505 174.900 0.041 0.000 1.208 69 G CA 0.211 45.363 45.100 0.086 0.000 0.856 69 G HN 0.734 nan 8.290 nan 0.000 0.500 70 T N -1.621 112.927 114.554 -0.008 0.000 2.985 70 T HA 0.606 4.959 4.350 0.005 0.000 0.254 70 T C 0.626 175.344 174.700 0.029 0.000 1.021 70 T CA 0.617 62.724 62.100 0.011 0.000 0.957 70 T CB 0.494 69.359 68.868 -0.006 0.000 1.047 70 T HN 1.345 nan 8.240 nan 0.000 0.511 71 A N 0.402 123.247 122.820 0.042 0.000 2.605 71 A HA 0.784 5.107 4.320 0.005 0.000 0.294 71 A C -2.138 175.557 177.584 0.186 0.000 1.062 71 A CA -0.829 51.258 52.037 0.083 0.000 0.682 71 A CB 1.417 20.447 19.000 0.050 0.000 1.278 71 A HN 0.374 nan 8.150 nan 0.000 0.410 72 I N 0.319 120.987 120.570 0.164 0.000 2.607 72 I HA 0.654 4.827 4.170 0.005 0.000 0.290 72 I C -1.276 174.901 176.117 0.100 0.000 1.129 72 I CA -0.137 61.270 61.300 0.179 0.000 1.042 72 I CB 1.954 40.024 38.000 0.117 0.000 1.242 72 I HN 0.856 nan 8.210 nan 0.000 0.421 73 C N 8.645 128.002 119.300 0.095 0.000 2.801 73 C HA 0.815 5.278 4.460 0.005 0.000 0.296 73 C C -1.006 174.020 174.990 0.060 0.000 1.054 73 C CA -0.257 58.802 59.018 0.068 0.000 1.442 73 C CB -0.569 27.209 27.740 0.064 0.000 1.860 73 C HN 0.657 nan 8.230 nan 0.000 0.459 74 V N 3.148 123.090 119.914 0.046 0.000 3.007 74 V HA 0.909 5.032 4.120 0.005 0.000 0.311 74 V C -0.059 176.064 176.094 0.048 0.000 1.120 74 V CA -0.293 62.030 62.300 0.039 0.000 0.980 74 V CB 1.670 33.498 31.823 0.007 0.000 1.033 74 V HN 0.693 nan 8.190 nan 0.000 0.429 75 T N -0.348 114.242 114.554 0.059 0.000 2.934 75 T HA 0.598 4.951 4.350 0.005 0.000 0.283 75 T C -0.499 174.281 174.700 0.134 0.000 1.005 75 T CA -0.292 61.861 62.100 0.088 0.000 1.041 75 T CB 1.171 70.088 68.868 0.080 0.000 1.042 75 T HN 1.103 nan 8.240 nan 0.000 0.505 76 H N 0.831 119.927 119.070 0.043 0.000 2.953 76 H HA 0.374 4.932 4.556 0.004 0.000 0.290 76 H C 0.335 175.697 175.328 0.056 0.000 1.113 76 H CA -0.737 55.341 56.048 0.051 0.000 1.454 76 H CB 0.796 30.581 29.762 0.039 0.000 1.525 76 H HN 0.910 nan 8.280 nan 0.000 0.505 77 T N 0.906 115.592 114.554 0.220 0.000 3.044 77 T HA 0.474 4.827 4.350 0.005 0.000 0.260 77 T C 0.450 175.197 174.700 0.079 0.000 1.019 77 T CA -0.012 62.151 62.100 0.106 0.000 0.921 77 T CB 0.756 69.678 68.868 0.091 0.000 1.053 77 T HN 0.404 nan 8.240 nan 0.000 0.533 78 A N 0.791 123.678 122.820 0.112 0.000 2.449 78 A HA 0.905 5.228 4.320 0.005 0.000 0.302 78 A C -0.440 177.185 177.584 0.069 0.000 1.048 78 A CA -0.815 51.269 52.037 0.079 0.000 0.708 78 A CB 1.354 20.414 19.000 0.100 0.000 1.274 78 A HN 0.581 nan 8.150 nan 0.000 0.410 79 A N 0.907 123.746 122.820 0.030 0.000 2.304 79 A HA 0.779 5.102 4.320 0.005 0.000 0.301 79 A C 0.032 177.674 177.584 0.096 0.000 1.132 79 A CA -0.291 51.768 52.037 0.036 0.000 0.819 79 A CB 0.460 19.463 19.000 0.005 0.000 1.094 79 A HN 0.863 nan 8.150 nan 0.000 0.492 80 T N 4.615 119.260 114.554 0.152 0.000 2.864 80 T HA 0.541 4.894 4.350 0.005 0.000 0.299 80 T C -2.792 171.962 174.700 0.090 0.000 1.011 80 T CA -0.852 61.319 62.100 0.119 0.000 0.975 80 T CB 1.432 70.386 68.868 0.144 0.000 0.962 80 T HN 0.571 nan 8.240 nan 0.000 0.448 81 P HA 0.309 nan 4.420 nan 0.000 0.274 81 P C -2.658 174.618 177.300 -0.039 0.000 1.231 81 P CA -1.755 61.355 63.100 0.016 0.000 0.790 81 P CB -0.178 31.525 31.700 0.005 0.000 0.951 82 P HA 0.000 nan 4.420 nan 0.000 0.269 82 P C 1.005 178.229 177.300 -0.128 0.000 1.217 82 P CA 1.000 64.025 63.100 -0.125 0.000 0.783 82 P CB -0.028 31.608 31.700 -0.107 0.000 0.898 83 G N 0.381 109.074 108.800 -0.180 0.000 2.490 83 G HA2 -0.206 3.757 3.960 0.005 0.000 0.214 83 G HA3 -0.206 3.757 3.960 0.005 0.000 0.214 83 G C 0.103 174.901 174.900 -0.169 0.000 1.151 83 G CA -0.155 44.852 45.100 -0.155 0.000 0.684 83 G HN 0.499 nan 8.290 nan 0.000 0.518 84 L N 2.047 123.176 121.223 -0.158 0.000 2.483 84 L HA 0.390 4.733 4.340 0.005 0.000 0.275 84 L C 0.620 177.358 176.870 -0.220 0.000 1.220 84 L CA 0.444 55.195 54.840 -0.150 0.000 0.833 84 L CB 0.492 42.487 42.059 -0.106 0.000 1.102 84 L HN 0.249 nan 8.230 nan 0.000 0.490 85 T N 1.874 116.317 114.554 -0.184 0.000 2.744 85 T HA 0.293 4.646 4.350 0.005 0.000 0.291 85 T C -0.047 174.516 174.700 -0.228 0.000 0.957 85 T CA -0.452 61.516 62.100 -0.220 0.000 1.002 85 T CB 1.238 70.003 68.868 -0.171 0.000 0.919 85 T HN 0.200 nan 8.240 nan 0.000 0.468 86 V N 4.912 124.677 119.914 -0.248 0.000 2.385 86 V HA 0.251 4.374 4.120 0.005 0.000 0.269 86 V C 0.640 176.603 176.094 -0.219 0.000 1.043 86 V CA -0.370 61.795 62.300 -0.224 0.000 0.906 86 V CB 0.950 32.665 31.823 -0.181 0.000 0.995 86 V HN 0.935 nan 8.190 nan 0.000 0.467 87 T N 5.290 119.608 114.554 -0.394 0.000 2.767 87 T HA 0.508 4.861 4.350 0.005 0.000 0.288 87 T C -0.233 174.354 174.700 -0.188 0.000 0.963 87 T CA -0.265 61.650 62.100 -0.310 0.000 1.019 87 T CB 1.447 70.085 68.868 -0.384 0.000 0.923 87 T HN 0.325 nan 8.240 nan 0.000 0.468 88 V N 4.131 124.008 119.914 -0.062 0.000 2.417 88 V HA 0.461 4.584 4.120 0.005 0.000 0.291 88 V C 0.190 176.238 176.094 -0.076 0.000 1.024 88 V CA -0.660 61.629 62.300 -0.019 0.000 0.861 88 V CB 2.001 33.857 31.823 0.056 0.000 0.985 88 V HN 0.972 nan 8.190 nan 0.000 0.436 89 T N 4.331 118.860 114.554 -0.041 0.000 2.794 89 T HA 0.728 5.081 4.350 0.005 0.000 0.280 89 T C -0.099 174.611 174.700 0.017 0.000 0.987 89 T CA -0.348 61.726 62.100 -0.044 0.000 0.993 89 T CB 1.612 70.483 68.868 0.004 0.000 0.939 89 T HN 0.864 nan 8.240 nan 0.000 0.449 90 A N 2.780 125.631 122.820 0.052 0.000 2.318 90 A HA 0.672 4.995 4.320 0.005 0.000 0.317 90 A C -0.251 177.531 177.584 0.330 0.000 1.159 90 A CA -0.745 51.398 52.037 0.177 0.000 0.799 90 A CB 0.838 19.848 19.000 0.017 0.000 1.194 90 A HN 0.818 nan 8.150 nan 0.000 0.479 91 E N 2.786 123.202 120.200 0.361 0.000 2.187 91 E HA 0.443 4.796 4.350 0.005 0.000 0.268 91 E C -1.417 175.318 176.600 0.225 0.000 0.896 91 E CA -0.774 55.791 56.400 0.276 0.000 0.766 91 E CB 1.300 31.081 29.700 0.136 0.000 1.142 91 E HN 0.608 nan 8.360 nan 0.000 0.408 92 L N 4.964 126.187 121.223 0.000 0.000 2.410 92 L HA 0.193 4.535 4.340 0.005 0.000 0.273 92 L C 0.872 177.561 176.870 -0.302 0.000 1.152 92 L CA 0.690 55.225 54.840 -0.508 0.000 0.855 92 L CB 0.510 42.207 42.059 -0.604 0.000 1.129 92 L HN 0.687 nan 8.230 nan 0.000 0.463 93 R N 1.716 122.007 120.500 -0.348 0.000 2.142 93 R HA 0.281 4.624 4.340 0.005 0.000 0.204 93 R C -0.242 175.932 176.300 -0.210 0.000 1.059 93 R CA 0.746 56.727 56.100 -0.198 0.000 1.055 93 R CB 0.343 30.567 30.300 -0.128 0.000 0.976 93 R HN 0.826 nan 8.270 nan 0.000 0.483 94 S N -0.974 114.555 115.700 -0.286 0.000 2.567 94 S HA 0.481 4.953 4.470 0.005 0.000 0.270 94 S C -1.023 173.414 174.600 -0.272 0.000 1.152 94 S CA -0.994 57.069 58.200 -0.228 0.000 0.835 94 S CB 2.384 65.493 63.200 -0.151 0.000 1.115 94 S HN -0.140 nan 8.310 nan 0.000 0.459 95 V N 1.065 120.857 119.914 -0.203 0.000 2.483 95 V HA 0.575 4.698 4.120 0.005 0.000 0.297 95 V C -0.809 175.217 176.094 -0.113 0.000 1.027 95 V CA -0.417 61.779 62.300 -0.173 0.000 0.855 95 V CB 1.374 33.095 31.823 -0.171 0.000 0.995 95 V HN 0.981 nan 8.190 nan 0.000 0.424 96 E N 3.409 123.554 120.200 -0.091 0.000 2.255 96 E HA 0.568 4.921 4.350 0.005 0.000 0.245 96 E C 0.781 177.354 176.600 -0.046 0.000 0.909 96 E CA 0.316 56.679 56.400 -0.062 0.000 0.747 96 E CB 1.581 31.249 29.700 -0.054 0.000 1.215 96 E HN 0.994 nan 8.360 nan 0.000 0.424 97 G N 2.962 111.739 108.800 -0.039 0.000 2.629 97 G HA2 -0.429 3.534 3.960 0.005 0.000 0.313 97 G HA3 -0.429 3.534 3.960 0.005 0.000 0.313 97 G C 0.702 175.588 174.900 -0.023 0.000 1.217 97 G CA 0.339 45.425 45.100 -0.024 0.000 0.994 97 G HN 0.591 nan 8.290 nan 0.000 0.549 98 R N 0.761 121.253 120.500 -0.012 0.000 2.325 98 R HA 0.293 4.636 4.340 0.005 0.000 0.214 98 R C 0.907 177.199 176.300 -0.014 0.000 0.961 98 R CA 0.336 56.433 56.100 -0.006 0.000 1.086 98 R CB 0.081 30.386 30.300 0.007 0.000 1.037 98 R HN 0.290 nan 8.270 nan 0.000 0.493 99 R N 0.195 120.676 120.500 -0.031 0.000 2.494 99 R HA 0.448 4.791 4.340 0.005 0.000 0.305 99 R C -1.413 174.842 176.300 -0.075 0.000 0.959 99 R CA -0.482 55.594 56.100 -0.041 0.000 0.864 99 R CB 1.143 31.419 30.300 -0.040 0.000 1.159 99 R HN -0.101 nan 8.270 nan 0.000 0.446 100 L N 0.954 122.130 121.223 -0.078 0.000 2.388 100 L HA 0.580 4.923 4.340 0.005 0.000 0.264 100 L C -0.740 176.005 176.870 -0.208 0.000 0.998 100 L CA -0.358 54.369 54.840 -0.189 0.000 0.817 100 L CB 2.545 44.501 42.059 -0.172 0.000 1.338 100 L HN 0.557 nan 8.230 nan 0.000 0.414 101 S N 0.375 115.857 115.700 -0.364 0.000 2.482 101 S HA 0.729 5.202 4.470 0.005 0.000 0.303 101 S C -1.615 172.718 174.600 -0.446 0.000 1.091 101 S CA -0.621 57.434 58.200 -0.242 0.000 1.057 101 S CB 0.966 64.082 63.200 -0.140 0.000 1.031 101 S HN 0.401 nan 8.310 nan 0.000 0.485 102 W N 1.596 122.892 121.300 -0.008 0.000 2.736 102 W HA 0.558 5.220 4.660 0.004 0.000 0.335 102 W C 0.195 176.745 176.519 0.051 0.000 1.059 102 W CA -0.952 56.413 57.345 0.033 0.000 1.226 102 W CB 0.914 30.424 29.460 0.083 0.000 1.416 102 W HN 0.473 nan 8.180 nan 0.000 0.505 103 R N 2.715 123.373 120.500 0.262 0.000 2.265 103 R HA 0.512 4.855 4.340 0.005 0.000 0.314 103 R C -0.800 175.628 176.300 0.213 0.000 1.053 103 R CA -0.269 55.945 56.100 0.189 0.000 0.931 103 R CB 0.508 30.878 30.300 0.117 0.000 1.024 103 R HN 0.524 nan 8.270 nan 0.000 0.457 104 V N 0.618 120.630 119.914 0.163 0.000 2.715 104 V HA 0.755 4.878 4.120 0.005 0.000 0.310 104 V C -0.635 175.503 176.094 0.074 0.000 1.054 104 V CA -0.781 61.587 62.300 0.113 0.000 0.928 104 V CB 1.801 33.673 31.823 0.081 0.000 1.007 104 V HN 0.755 nan 8.190 nan 0.000 0.437 105 S N 1.961 117.695 115.700 0.056 0.000 2.543 105 S HA 0.869 5.342 4.470 0.005 0.000 0.271 105 S C -0.765 173.866 174.600 0.053 0.000 1.148 105 S CA 0.204 58.440 58.200 0.059 0.000 0.914 105 S CB 1.487 64.730 63.200 0.070 0.000 1.096 105 S HN 2.166 nan 8.310 nan 0.000 0.471 106 A N 3.970 126.829 122.820 0.064 0.000 2.449 106 A HA 0.849 5.172 4.320 0.005 0.000 0.302 106 A C -0.938 176.714 177.584 0.113 0.000 1.048 106 A CA -0.647 51.421 52.037 0.053 0.000 0.708 106 A CB 1.169 20.198 19.000 0.048 0.000 1.274 106 A HN 1.093 nan 8.150 nan 0.000 0.410 107 H N 0.569 119.664 119.070 0.042 0.000 2.895 107 H HA 0.535 5.094 4.556 0.005 0.000 0.373 107 H C -1.533 173.810 175.328 0.025 0.000 1.174 107 H CA -0.313 55.758 56.048 0.038 0.000 1.144 107 H CB 2.205 31.980 29.762 0.021 0.000 1.793 107 H HN 0.542 nan 8.280 nan 0.000 0.551 108 D N 0.904 121.373 120.400 0.117 0.000 2.427 108 D HA 0.190 4.833 4.640 0.005 0.000 0.224 108 D C 1.465 177.826 176.300 0.101 0.000 1.157 108 D CA 0.174 54.184 54.000 0.015 0.000 0.828 108 D CB 0.078 40.887 40.800 0.016 0.000 0.974 108 D HN 1.026 nan 8.370 nan 0.000 0.498 109 G N -0.829 108.214 108.800 0.404 0.000 2.225 109 G HA2 -0.346 3.617 3.960 0.005 0.000 0.254 109 G HA3 -0.346 3.617 3.960 0.005 0.000 0.254 109 G C 0.855 175.824 174.900 0.115 0.000 0.988 109 G CA 0.501 45.754 45.100 0.256 0.000 0.625 109 G HN 0.391 nan 8.290 nan 0.000 0.527 110 V N -0.443 119.537 119.914 0.110 0.000 3.054 110 V HA 0.321 4.444 4.120 0.005 0.000 0.227 110 V C 0.575 176.700 176.094 0.052 0.000 1.252 110 V CA 1.273 63.605 62.300 0.053 0.000 1.279 110 V CB 0.326 32.173 31.823 0.040 0.000 1.118 110 V HN 0.291 nan 8.190 nan 0.000 0.504 111 D N 0.334 120.786 120.400 0.086 0.000 2.433 111 D HA 0.436 5.079 4.640 0.005 0.000 0.236 111 D C -0.655 175.724 176.300 0.132 0.000 1.026 111 D CA -0.462 53.587 54.000 0.083 0.000 0.884 111 D CB 2.361 43.209 40.800 0.079 0.000 1.384 111 D HN 0.180 nan 8.370 nan 0.000 0.477 112 E N 0.672 120.936 120.200 0.107 0.000 2.376 112 E HA 0.083 4.436 4.350 0.005 0.000 0.266 112 E C 0.867 177.554 176.600 0.144 0.000 1.009 112 E CA 0.144 56.626 56.400 0.137 0.000 0.902 112 E CB 0.408 30.162 29.700 0.089 0.000 0.972 112 E HN 0.520 nan 8.360 nan 0.000 0.439 113 I N 0.998 121.667 120.570 0.165 0.000 4.032 113 I HA 0.520 4.693 4.170 0.005 0.000 0.313 113 I C 0.788 177.033 176.117 0.214 0.000 1.272 113 I CA -0.104 61.322 61.300 0.211 0.000 1.307 113 I CB 0.778 38.935 38.000 0.261 0.000 1.155 113 I HN 0.418 nan 8.210 nan 0.000 0.431 114 G N 0.873 109.745 108.800 0.119 0.000 2.579 114 G HA2 0.562 4.525 3.960 0.005 0.000 0.292 114 G HA3 0.562 4.525 3.960 0.005 0.000 0.292 114 G C -1.301 173.631 174.900 0.053 0.000 1.484 114 G CA 0.134 45.277 45.100 0.072 0.000 0.813 114 G HN 0.425 nan 8.290 nan 0.000 0.515 115 S N -0.990 114.740 115.700 0.051 0.000 2.615 115 S HA 0.985 5.458 4.470 0.005 0.000 0.269 115 S C 0.117 174.748 174.600 0.052 0.000 1.161 115 S CA 0.316 58.546 58.200 0.050 0.000 0.817 115 S CB 1.706 64.942 63.200 0.060 0.000 1.131 115 S HN 2.582 nan 8.310 nan 0.000 0.467 116 G N 0.391 109.229 108.800 0.063 0.000 2.566 116 G HA2 0.513 4.476 3.960 0.005 0.000 0.138 116 G HA3 0.513 4.476 3.960 0.005 0.000 0.138 116 G C -0.740 174.218 174.900 0.097 0.000 1.133 116 G CA 0.248 45.391 45.100 0.071 0.000 1.037 116 G HN 1.786 nan 8.290 nan 0.000 0.491 117 T N -2.333 112.288 114.554 0.112 0.000 2.924 117 T HA 0.765 5.118 4.350 0.005 0.000 0.291 117 T C -1.002 173.836 174.700 0.229 0.000 1.045 117 T CA -0.463 61.729 62.100 0.154 0.000 1.015 117 T CB 2.279 71.211 68.868 0.108 0.000 1.103 117 T HN 0.999 nan 8.240 nan 0.000 0.496 118 H N 0.566 119.727 119.070 0.151 0.000 2.877 118 H HA 0.432 4.991 4.556 0.004 0.000 0.347 118 H C -1.531 173.934 175.328 0.228 0.000 1.042 118 H CA -0.530 55.611 56.048 0.154 0.000 1.276 118 H CB 1.879 31.715 29.762 0.123 0.000 1.681 118 H HN 0.701 nan 8.280 nan 0.000 0.521 119 E N 3.762 123.847 120.200 -0.191 0.000 2.183 119 E HA 0.405 4.758 4.350 0.005 0.000 0.271 119 E C -0.574 175.835 176.600 -0.319 0.000 0.919 119 E CA -0.671 55.626 56.400 -0.172 0.000 0.781 119 E CB 1.989 31.655 29.700 -0.058 0.000 1.140 119 E HN 0.463 nan 8.360 nan 0.000 0.402 120 R N 1.162 121.578 120.500 -0.140 0.000 2.803 120 R HA 0.844 5.187 4.340 0.005 0.000 0.276 120 R C -1.123 175.164 176.300 -0.022 0.000 0.978 120 R CA -1.280 54.774 56.100 -0.077 0.000 0.939 120 R CB 1.991 32.297 30.300 0.010 0.000 1.179 120 R HN 0.472 nan 8.270 nan 0.000 0.472 121 A N 1.758 124.561 122.820 -0.029 0.000 2.318 121 A HA 0.454 4.777 4.320 0.005 0.000 0.317 121 A C -0.299 177.267 177.584 -0.029 0.000 1.159 121 A CA -0.713 51.310 52.037 -0.023 0.000 0.799 121 A CB 1.221 20.206 19.000 -0.025 0.000 1.194 121 A HN 0.422 nan 8.150 nan 0.000 0.479 122 V N 3.948 123.857 119.914 -0.009 0.000 2.585 122 V HA 0.260 4.383 4.120 0.005 0.000 0.296 122 V C 0.378 176.465 176.094 -0.012 0.000 1.035 122 V CA 0.570 62.866 62.300 -0.007 0.000 1.084 122 V CB 0.018 31.849 31.823 0.013 0.000 0.953 122 V HN 0.743 nan 8.190 nan 0.000 0.483 123 I N 1.255 121.806 120.570 -0.031 0.000 2.785 123 I HA 0.571 4.744 4.170 0.005 0.000 0.302 123 I C -0.355 175.801 176.117 0.065 0.000 1.069 123 I CA -0.954 60.344 61.300 -0.003 0.000 1.045 123 I CB 2.110 40.029 38.000 -0.135 0.000 1.236 123 I HN 0.539 nan 8.210 nan 0.000 0.429 124 H N 5.273 124.363 119.070 0.033 0.000 2.782 124 H HA 0.373 4.932 4.556 0.005 0.000 0.285 124 H C 0.289 175.669 175.328 0.087 0.000 1.093 124 H CA -0.137 55.941 56.048 0.049 0.000 1.410 124 H CB 1.457 31.250 29.762 0.052 0.000 1.439 124 H HN 0.803 nan 8.280 nan 0.000 0.469 125 L N 3.593 124.957 121.223 0.236 0.000 1.989 125 L HA -0.196 4.147 4.340 0.005 0.000 0.211 125 L C 2.428 179.488 176.870 0.317 0.000 1.071 125 L CA 1.440 56.417 54.840 0.228 0.000 0.749 125 L CB -0.189 41.923 42.059 0.088 0.000 0.890 125 L HN 0.629 nan 8.230 nan 0.000 0.431 126 E N 0.312 120.739 120.200 0.379 0.000 2.058 126 E HA -0.257 4.096 4.350 0.005 0.000 0.194 126 E C 2.191 178.871 176.600 0.135 0.000 0.997 126 E CA 1.431 57.976 56.400 0.242 0.000 0.801 126 E CB -0.113 29.749 29.700 0.269 0.000 0.746 126 E HN 0.505 nan 8.360 nan 0.000 0.450 127 K N 0.330 120.768 120.400 0.063 0.000 2.002 127 K HA -0.169 4.154 4.320 0.005 0.000 0.209 127 K C 2.112 178.755 176.600 0.072 0.000 1.048 127 K CA 1.391 57.655 56.287 -0.039 0.000 0.930 127 K CB -0.434 31.952 32.500 -0.189 0.000 0.714 127 K HN 0.042 nan 8.250 nan 0.000 0.438 128 F N 3.219 123.191 119.950 0.037 0.000 2.043 128 F HA -0.277 4.253 4.527 0.005 0.000 0.297 128 F C 1.891 177.705 175.800 0.023 0.000 1.121 128 F CA 1.650 59.670 58.000 0.033 0.000 1.199 128 F CB -0.415 38.615 39.000 0.051 0.000 0.968 128 F HN 0.040 nan 8.300 nan 0.000 0.478 129 N N 0.857 119.634 118.700 0.128 0.000 2.060 129 N HA -0.240 4.503 4.740 0.005 0.000 0.195 129 N C 1.977 177.439 175.510 -0.079 0.000 1.028 129 N CA 1.821 54.883 53.050 0.020 0.000 0.861 129 N CB -1.079 37.473 38.487 0.109 0.000 1.029 129 N HN 0.462 nan 8.380 nan 0.000 0.428 130 A N 1.436 124.228 122.820 -0.047 0.000 1.930 130 A HA -0.127 4.196 4.320 0.005 0.000 0.217 130 A C 2.139 179.660 177.584 -0.106 0.000 1.175 130 A CA 1.322 53.323 52.037 -0.060 0.000 0.627 130 A CB -0.297 18.681 19.000 -0.037 0.000 0.815 130 A HN 0.302 nan 8.150 nan 0.000 0.443 131 K N -0.447 119.861 120.400 -0.154 0.000 2.057 131 K HA -0.046 4.277 4.320 0.005 0.000 0.206 131 K C 1.870 178.327 176.600 -0.237 0.000 1.050 131 K CA 1.295 57.472 56.287 -0.183 0.000 0.935 131 K CB -0.450 31.935 32.500 -0.193 0.000 0.715 131 K HN 0.271 nan 8.250 nan 0.000 0.439 132 V N 1.750 121.438 119.914 -0.377 0.000 2.287 132 V HA -0.311 3.812 4.120 0.005 0.000 0.248 132 V C 2.885 178.879 176.094 -0.167 0.000 1.053 132 V CA 2.512 64.611 62.300 -0.335 0.000 1.027 132 V CB -0.853 30.709 31.823 -0.435 0.000 0.646 132 V HN 0.458 nan 8.190 nan 0.000 0.447 133 R N -0.556 119.867 120.500 -0.128 0.000 2.200 133 R HA -0.206 4.137 4.340 0.005 0.000 0.234 133 R C 1.911 178.173 176.300 -0.064 0.000 1.127 133 R CA 1.935 57.991 56.100 -0.074 0.000 0.989 133 R CB -1.027 29.241 30.300 -0.052 0.000 0.869 133 R HN 0.751 nan 8.270 nan 0.000 0.459 134 Q N 0.128 119.881 119.800 -0.078 0.000 2.331 134 Q HA -0.023 4.320 4.340 0.005 0.000 0.203 134 Q C 1.690 177.658 176.000 -0.054 0.000 0.944 134 Q CA 1.260 57.027 55.803 -0.060 0.000 0.892 134 Q CB 0.339 29.040 28.738 -0.061 0.000 0.983 134 Q HN 0.813 nan 8.270 nan 0.000 0.482 135 K N -0.019 120.342 120.400 -0.065 0.000 2.444 135 K HA 0.128 4.451 4.320 0.005 0.000 0.193 135 K C -0.140 176.437 176.600 -0.038 0.000 1.024 135 K CA 0.180 56.438 56.287 -0.049 0.000 1.077 135 K CB 0.291 32.761 32.500 -0.050 0.000 0.833 135 K HN -0.168 nan 8.250 nan 0.000 0.517 136 T N 3.725 118.255 114.554 -0.040 0.000 2.832 136 T HA 0.265 4.618 4.350 0.005 0.000 0.296 136 T C -1.968 172.719 174.700 -0.021 0.000 0.968 136 T CA -1.219 60.864 62.100 -0.028 0.000 1.107 136 T CB 1.090 69.941 68.868 -0.028 0.000 0.916 136 T HN 0.171 nan 8.240 nan 0.000 0.517 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 137 P CB 0.000 31.695 31.700 -0.008 0.000 0.726