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_F 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 0.000 176.124 176.300 -0.293 0.000 1.140 5 M CA 0.000 54.898 55.300 -0.670 0.000 0.988 5 M CB 0.000 32.188 32.600 -0.687 0.000 1.302 6 R N 1.280 121.674 120.500 -0.175 0.000 2.308 6 R HA 0.614 5.941 4.340 1.645 0.000 0.305 6 R C -0.233 175.991 176.300 -0.127 0.000 1.053 6 R CA -0.876 55.158 56.100 -0.111 0.000 0.957 6 R CB 0.698 30.969 30.300 -0.047 0.000 1.022 6 R HN 0.403 nan 8.270 nan 0.000 0.461 7 V N 2.737 122.570 119.914 -0.134 0.000 2.843 7 V HA 0.012 5.120 4.120 1.645 0.000 0.305 7 V C 1.647 177.692 176.094 -0.081 0.000 1.120 7 V CA 1.982 64.201 62.300 -0.134 0.000 1.254 7 V CB 0.609 32.362 31.823 -0.118 0.000 0.901 7 V HN 1.156 nan 8.190 nan 0.000 0.503 8 G N 1.890 110.647 108.800 -0.072 0.000 2.217 8 G HA2 -0.160 4.788 3.960 1.645 0.000 0.246 8 G HA3 -0.160 4.788 3.960 1.645 0.000 0.246 8 G C 0.202 175.109 174.900 0.010 0.000 0.990 8 G CA 0.557 45.642 45.100 -0.024 0.000 0.627 8 G HN 1.360 nan 8.290 nan 0.000 0.522 9 E N 1.218 121.427 120.200 0.014 0.000 2.338 9 E HA 0.668 6.005 4.350 1.645 0.000 0.272 9 E C 0.430 177.115 176.600 0.141 0.000 1.029 9 E CA 0.042 56.485 56.400 0.071 0.000 0.872 9 E CB 0.288 30.032 29.700 0.074 0.000 1.015 9 E HN 0.722 nan 8.360 nan 0.000 0.417 10 R N 0.668 121.257 120.500 0.147 0.000 2.532 10 R HA 0.689 6.016 4.340 1.645 0.000 0.295 10 R C -0.959 175.482 176.300 0.235 0.000 0.968 10 R CA -0.671 55.535 56.100 0.176 0.000 0.916 10 R CB 1.622 31.980 30.300 0.096 0.000 1.124 10 R HN 0.645 nan 8.270 nan 0.000 0.463 11 F N 1.324 121.327 119.950 0.088 0.000 2.540 11 F HA 0.449 5.945 4.527 1.616 0.000 0.317 11 F C -0.439 175.363 175.800 0.004 0.000 1.104 11 F CA -0.322 57.700 58.000 0.037 0.000 0.913 11 F CB 2.092 41.097 39.000 0.008 0.000 1.170 11 F HN 0.571 nan 8.300 nan 0.000 0.450 12 T N 3.088 117.076 114.554 -0.943 0.000 2.864 12 T HA 0.491 5.828 4.350 1.645 0.000 0.289 12 T C -1.928 172.211 174.700 -0.935 0.000 1.082 12 T CA -0.468 61.168 62.100 -0.773 0.000 1.009 12 T CB 1.726 70.405 68.868 -0.316 0.000 1.234 12 T HN 0.910 nan 8.240 nan 0.000 0.526 13 H N 0.882 119.588 119.070 -0.607 0.000 3.163 13 H HA 0.294 5.815 4.556 1.608 0.000 0.322 13 H C -1.932 173.235 175.328 -0.268 0.000 1.047 13 H CA -0.635 55.132 56.048 -0.469 0.000 1.418 13 H CB 1.531 31.038 29.762 -0.425 0.000 2.016 13 H HN 0.763 nan 8.280 nan 0.000 0.454 14 D N 4.345 124.553 120.400 -0.320 0.000 2.457 14 D HA 0.290 5.917 4.640 1.645 0.000 0.240 14 D C -1.054 175.120 176.300 -0.209 0.000 1.041 14 D CA -0.362 53.505 54.000 -0.221 0.000 0.861 14 D CB 2.715 43.418 40.800 -0.162 0.000 1.394 14 D HN 0.280 nan 8.370 nan 0.000 0.473 15 F N 1.215 120.970 119.950 -0.325 0.000 2.653 15 F HA 0.229 6.064 4.527 2.180 0.000 0.327 15 F C -1.328 174.312 175.800 -0.267 0.000 1.195 15 F CA -0.718 57.093 58.000 -0.313 0.000 0.993 15 F CB 1.250 40.049 39.000 -0.335 0.000 1.259 15 F HN 0.049 nan 8.300 nan 0.000 0.478 16 V N 6.652 126.126 119.914 -0.734 0.000 2.439 16 V HA 0.116 5.223 4.120 1.645 0.000 0.271 16 V C 0.076 175.609 176.094 -0.935 0.000 1.040 16 V CA -0.502 61.423 62.300 -0.625 0.000 1.002 16 V CB 0.688 32.250 31.823 -0.435 0.000 1.000 16 V HN 0.533 nan 8.190 nan 0.000 0.477 17 V N 9.599 129.166 119.914 -0.579 0.000 2.450 17 V HA 0.139 5.246 4.120 1.645 0.000 0.281 17 V C -1.471 174.403 176.094 -0.367 0.000 1.019 17 V CA -0.759 61.285 62.300 -0.427 0.000 1.062 17 V CB 0.308 31.941 31.823 -0.318 0.000 0.979 17 V HN 0.771 nan 8.190 nan 0.000 0.477 18 P HA 0.392 nan 4.420 nan 0.000 0.285 18 P C -2.435 174.645 177.300 -0.366 0.000 1.280 18 P CA -2.307 60.562 63.100 -0.386 0.000 0.862 18 P CB 1.502 32.893 31.700 -0.514 0.000 1.153 19 P HA -0.180 nan 4.420 nan 0.000 0.217 19 P C 1.128 178.269 177.300 -0.265 0.000 1.148 19 P CA 1.680 64.708 63.100 -0.120 0.000 0.828 19 P CB -0.555 31.138 31.700 -0.012 0.000 0.783 20 H N -2.316 116.507 119.070 -0.411 0.000 2.555 20 H HA 0.252 5.793 4.556 1.641 0.000 0.283 20 H C 0.609 175.659 175.328 -0.464 0.000 1.037 20 H CA 0.314 55.849 56.048 -0.855 0.000 1.169 20 H CB -0.149 29.286 29.762 -0.546 0.000 1.375 20 H HN 0.048 nan 8.280 nan 0.000 0.582 21 K N 1.668 121.828 120.400 -0.401 0.000 2.414 21 K HA 0.091 5.398 4.320 1.645 0.000 0.204 21 K C 0.699 177.402 176.600 0.172 0.000 1.026 21 K CA 0.149 56.172 56.287 -0.440 0.000 1.108 21 K CB 0.996 33.330 32.500 -0.277 0.000 0.855 21 K HN 0.467 nan 8.250 nan 0.000 0.517 22 T N -2.614 112.116 114.554 0.292 0.000 2.816 22 T HA 0.167 5.504 4.350 1.645 0.000 0.282 22 T C 1.783 176.701 174.700 0.364 0.000 0.993 22 T CA -0.644 61.670 62.100 0.357 0.000 0.994 22 T CB 1.241 70.303 68.868 0.324 0.000 1.025 22 T HN -0.198 nan 8.240 nan 0.000 0.529 23 V N 2.092 122.108 119.914 0.171 0.000 2.278 23 V HA -0.277 4.830 4.120 1.645 0.000 0.251 23 V C 3.002 179.007 176.094 -0.148 0.000 1.062 23 V CA 2.571 64.808 62.300 -0.105 0.000 1.038 23 V CB -1.236 30.457 31.823 -0.218 0.000 0.646 23 V HN 0.995 nan 8.190 nan 0.000 0.447 24 R N -0.508 119.998 120.500 0.009 0.000 2.237 24 R HA -0.144 5.184 4.340 1.645 0.000 0.219 24 R C 1.903 178.170 176.300 -0.054 0.000 1.080 24 R CA 1.686 57.781 56.100 -0.009 0.000 0.995 24 R CB -0.670 29.620 30.300 -0.016 0.000 0.875 24 R HN 0.589 nan 8.270 nan 0.000 0.462 25 H N 0.107 119.276 119.070 0.164 0.000 2.548 25 H HA 0.038 5.584 4.556 1.651 0.000 0.268 25 H C 1.794 177.245 175.328 0.205 0.000 0.975 25 H CA 0.598 56.777 56.048 0.218 0.000 1.195 25 H CB 0.403 30.336 29.762 0.284 0.000 1.397 25 H HN 0.168 nan 8.280 nan 0.000 0.572 26 L N -0.068 121.241 121.223 0.143 0.000 2.044 26 L HA -0.080 5.248 4.340 1.645 0.000 0.205 26 L C -0.021 176.672 176.870 -0.294 0.000 1.075 26 L CA 1.582 56.263 54.840 -0.265 0.000 0.747 26 L CB -0.022 41.704 42.059 -0.556 0.000 0.903 26 L HN 0.005 nan 8.230 nan 0.000 0.435 27 Y N -0.043 120.235 120.300 -0.037 0.000 2.749 27 Y HA 0.332 5.872 4.550 1.650 0.000 0.343 27 Y C -1.655 174.297 175.900 0.086 0.000 1.015 27 Y CA -1.988 56.151 58.100 0.066 0.000 1.270 27 Y CB 0.694 39.260 38.460 0.177 0.000 1.097 27 Y HN 0.062 nan 8.280 nan 0.000 0.571 28 P HA -0.225 nan 4.420 nan 0.000 0.219 28 P C 0.921 178.280 177.300 0.098 0.000 1.146 28 P CA 1.529 64.677 63.100 0.080 0.000 0.808 28 P CB 0.415 32.150 31.700 0.057 0.000 0.779 29 E N -0.179 120.101 120.200 0.134 0.000 2.511 29 E HA -0.014 5.323 4.350 1.645 0.000 0.196 29 E C 0.386 177.043 176.600 0.096 0.000 1.066 29 E CA 0.149 56.615 56.400 0.111 0.000 0.871 29 E CB -0.395 29.374 29.700 0.115 0.000 0.863 29 E HN 0.033 nan 8.360 nan 0.000 0.520 30 S N 2.400 118.182 115.700 0.137 0.000 2.400 30 S HA 0.224 5.681 4.470 1.645 0.000 0.295 30 S C -1.788 172.809 174.600 -0.006 0.000 1.113 30 S CA -1.630 56.580 58.200 0.017 0.000 1.064 30 S CB 1.220 64.430 63.200 0.016 0.000 0.990 30 S HN -0.120 nan 8.310 nan 0.000 0.502 31 P HA -0.037 nan 4.420 nan 0.000 0.217 31 P C 0.904 178.189 177.300 -0.025 0.000 1.150 31 P CA 0.912 64.004 63.100 -0.015 0.000 0.832 31 P CB 0.141 31.828 31.700 -0.023 0.000 0.787 32 E N -0.897 119.226 120.200 -0.129 0.000 2.160 32 E HA -0.142 5.196 4.350 1.645 0.000 0.195 32 E C 1.611 178.179 176.600 -0.053 0.000 0.991 32 E CA 1.192 57.501 56.400 -0.151 0.000 0.810 32 E CB -1.097 28.416 29.700 -0.311 0.000 0.742 32 E HN 0.393 nan 8.360 nan 0.000 0.466 33 F N -0.430 119.491 119.950 -0.047 0.000 2.743 33 F HA 0.186 5.705 4.527 1.654 0.000 0.297 33 F C 2.075 177.904 175.800 0.049 0.000 1.131 33 F CA -0.045 57.865 58.000 -0.150 0.000 1.426 33 F CB 0.195 39.032 39.000 -0.271 0.000 1.116 33 F HN 0.032 nan 8.300 nan 0.000 0.583 34 A N 0.106 123.059 122.820 0.223 0.000 2.121 34 A HA -0.115 5.192 4.320 1.645 0.000 0.218 34 A C 1.642 179.327 177.584 0.167 0.000 1.154 34 A CA 1.211 53.339 52.037 0.152 0.000 0.679 34 A CB -0.375 18.678 19.000 0.089 0.000 0.795 34 A HN 0.404 nan 8.150 nan 0.000 0.458 35 E N -1.685 118.654 120.200 0.232 0.000 2.538 35 E HA 0.211 5.549 4.350 1.645 0.000 0.207 35 E C -0.709 176.042 176.600 0.251 0.000 1.002 35 E CA -0.587 55.931 56.400 0.196 0.000 0.952 35 E CB 0.130 29.907 29.700 0.129 0.000 1.031 35 E HN 0.611 nan 8.360 nan 0.000 0.476 36 F N 3.172 123.188 119.950 0.109 0.000 2.586 36 F HA 0.005 5.520 4.527 1.646 0.000 0.344 36 F C -1.255 174.588 175.800 0.072 0.000 1.188 36 F CA -1.530 56.530 58.000 0.100 0.000 1.359 36 F CB 0.188 39.260 39.000 0.120 0.000 1.129 36 F HN -0.043 nan 8.300 nan 0.000 0.609 37 P HA -0.066 nan 4.420 nan 0.000 0.269 37 P C -0.968 176.434 177.300 0.169 0.000 1.217 37 P CA 0.035 63.194 63.100 0.098 0.000 0.783 37 P CB 0.421 32.140 31.700 0.032 0.000 0.898 38 E N 0.773 121.054 120.200 0.135 0.000 1.892 38 E HA 0.225 5.562 4.350 1.645 0.000 0.271 38 E C -0.025 176.667 176.600 0.153 0.000 1.146 38 E CA -0.123 56.369 56.400 0.154 0.000 1.096 38 E CB -0.106 29.670 29.700 0.126 0.000 1.155 38 E HN 0.231 nan 8.360 nan 0.000 0.458 39 V N -1.494 118.531 119.914 0.186 0.000 3.102 39 V HA 0.477 5.584 4.120 1.645 0.000 0.312 39 V C -0.048 176.221 176.094 0.291 0.000 1.135 39 V CA -1.415 61.006 62.300 0.202 0.000 1.022 39 V CB 1.654 33.568 31.823 0.153 0.000 1.056 39 V HN 0.312 nan 8.190 nan 0.000 0.436 40 F N 2.409 122.448 119.950 0.150 0.000 2.590 40 F HA 0.502 5.977 4.527 1.580 0.000 0.389 40 F C 1.015 176.982 175.800 0.278 0.000 1.049 40 F CA 0.269 58.394 58.000 0.208 0.000 1.199 40 F CB 0.195 39.312 39.000 0.196 0.000 1.058 40 F HN 0.977 nan 8.300 nan 0.000 0.556 41 A N 5.094 127.902 122.820 -0.020 0.000 2.371 41 A HA 0.212 5.519 4.320 1.645 0.000 0.257 41 A C 1.157 178.595 177.584 -0.244 0.000 1.089 41 A CA -0.096 51.883 52.037 -0.098 0.000 0.794 41 A CB 0.574 19.497 19.000 -0.128 0.000 1.029 41 A HN 0.910 nan 8.150 nan 0.000 0.488 42 T N 2.396 116.920 114.554 -0.049 0.000 2.746 42 T HA -0.108 5.229 4.350 1.645 0.000 0.267 42 T C 2.108 176.691 174.700 -0.195 0.000 1.039 42 T CA 2.040 64.140 62.100 0.001 0.000 1.142 42 T CB -0.439 68.517 68.868 0.147 0.000 0.866 42 T HN 0.924 nan 8.240 nan 0.000 0.444 43 G N 0.878 109.522 108.800 -0.261 0.000 2.476 43 G HA2 -0.196 4.751 3.960 1.645 0.000 0.218 43 G HA3 -0.196 4.751 3.960 1.645 0.000 0.218 43 G C 1.229 175.920 174.900 -0.348 0.000 1.164 43 G CA 0.617 45.522 45.100 -0.324 0.000 0.768 43 G HN 0.420 nan 8.290 nan 0.000 0.560 44 F N 0.144 119.885 119.950 -0.348 0.000 2.146 44 F HA 0.106 5.619 4.527 1.643 0.000 0.298 44 F C 2.730 178.254 175.800 -0.460 0.000 1.096 44 F CA 1.102 58.849 58.000 -0.422 0.000 1.275 44 F CB -0.556 38.112 39.000 -0.553 0.000 1.008 44 F HN 0.088 nan 8.300 nan 0.000 0.480 45 M N -0.341 118.946 119.600 -0.521 0.000 2.086 45 M HA -0.197 5.270 4.480 1.645 0.000 0.261 45 M C 2.134 178.388 176.300 -0.076 0.000 1.067 45 M CA 1.612 56.811 55.300 -0.168 0.000 1.116 45 M CB -0.292 32.139 32.600 -0.283 0.000 1.348 45 M HN -0.002 nan 8.290 nan 0.000 0.407 46 V N 0.583 120.416 119.914 -0.136 0.000 2.252 46 V HA -0.260 4.847 4.120 1.645 0.000 0.249 46 V C 2.618 178.653 176.094 -0.098 0.000 1.056 46 V CA 2.228 64.456 62.300 -0.121 0.000 1.022 46 V CB -1.893 29.857 31.823 -0.120 0.000 0.641 46 V HN 0.750 nan 8.190 nan 0.000 0.445 47 G N -0.326 108.444 108.800 -0.049 0.000 2.513 47 G HA2 -0.314 4.633 3.960 1.645 0.000 0.219 47 G HA3 -0.314 4.633 3.960 1.645 0.000 0.219 47 G C 1.588 176.562 174.900 0.125 0.000 1.160 47 G CA 1.357 46.467 45.100 0.017 0.000 0.767 47 G HN 0.457 nan 8.290 nan 0.000 0.571 48 L N 0.044 121.370 121.223 0.172 0.000 2.201 48 L HA 0.156 5.483 4.340 1.645 0.000 0.212 48 L C 2.836 179.811 176.870 0.176 0.000 1.105 48 L CA 1.388 56.389 54.840 0.269 0.000 0.775 48 L CB -0.191 41.973 42.059 0.174 0.000 0.913 48 L HN 0.260 nan 8.230 nan 0.000 0.440 49 M N -1.336 118.287 119.600 0.038 0.000 2.156 49 M HA -0.147 5.321 4.480 1.645 0.000 0.264 49 M C 2.035 178.238 176.300 -0.161 0.000 1.067 49 M CA 1.557 56.819 55.300 -0.065 0.000 1.131 49 M CB -0.292 32.245 32.600 -0.105 0.000 1.368 49 M HN 0.211 nan 8.290 nan 0.000 0.416 50 E N -0.413 119.668 120.200 -0.197 0.000 2.072 50 E HA -0.229 5.108 4.350 1.645 0.000 0.191 50 E C 1.749 178.331 176.600 -0.031 0.000 0.985 50 E CA 1.057 57.340 56.400 -0.195 0.000 0.801 50 E CB -0.292 29.311 29.700 -0.162 0.000 0.750 50 E HN 0.545 nan 8.360 nan 0.000 0.452 51 W N 2.030 123.235 121.300 -0.159 0.000 2.321 51 W HA -0.226 4.159 4.660 -0.457 0.000 0.306 51 W C 2.344 178.680 176.519 -0.305 0.000 1.217 51 W CA 1.846 59.116 57.345 -0.126 0.000 1.257 51 W CB -0.789 28.693 29.460 0.036 0.000 1.145 51 W HN 0.054 nan 8.180 nan 0.000 0.509 52 A N -0.386 122.218 122.820 -0.359 0.000 1.883 52 A HA -0.259 5.048 4.320 1.645 0.000 0.217 52 A C 2.231 179.603 177.584 -0.353 0.000 1.186 52 A CA 2.258 53.988 52.037 -0.511 0.000 0.624 52 A CB -1.461 17.327 19.000 -0.354 0.000 0.822 52 A HN 0.331 nan 8.150 nan 0.000 0.444 53 C N -1.423 117.598 119.300 -0.466 0.000 2.446 53 C HA -0.017 5.431 4.460 1.645 0.000 0.277 53 C C 2.741 177.413 174.990 -0.531 0.000 1.275 53 C CA 0.864 59.358 59.018 -0.873 0.000 1.727 53 C CB -1.202 25.904 27.740 -1.056 0.000 2.010 53 C HN 0.453 nan 8.230 nan 0.000 0.486 54 V N 0.984 120.745 119.914 -0.254 0.000 2.343 54 V HA -0.217 4.890 4.120 1.645 0.000 0.247 54 V C 2.593 178.609 176.094 -0.131 0.000 1.051 54 V CA 1.830 64.062 62.300 -0.114 0.000 1.036 54 V CB -0.640 31.172 31.823 -0.018 0.000 0.654 54 V HN 0.512 nan 8.190 nan 0.000 0.451 55 R N 0.053 120.431 120.500 -0.203 0.000 2.096 55 R HA -0.098 5.229 4.340 1.645 0.000 0.235 55 R C 2.437 178.422 176.300 -0.525 0.000 1.127 55 R CA 1.404 57.299 56.100 -0.342 0.000 0.968 55 R CB -0.579 29.445 30.300 -0.460 0.000 0.861 55 R HN 0.534 nan 8.270 nan 0.000 0.440 56 A N 0.998 123.447 122.820 -0.618 0.000 1.933 56 A HA -0.160 5.147 4.320 1.645 0.000 0.218 56 A C 2.135 179.757 177.584 0.063 0.000 1.175 56 A CA 1.395 53.242 52.037 -0.316 0.000 0.628 56 A CB -0.344 18.557 19.000 -0.165 0.000 0.814 56 A HN 0.191 nan 8.150 nan 0.000 0.444 57 M N -0.853 118.788 119.600 0.069 0.000 2.236 57 M HA 0.004 5.471 4.480 1.645 0.000 0.266 57 M C 2.528 178.954 176.300 0.210 0.000 1.070 57 M CA 0.946 56.389 55.300 0.238 0.000 1.137 57 M CB -0.438 32.268 32.600 0.177 0.000 1.378 57 M HN 0.435 nan 8.290 nan 0.000 0.426 58 A N 1.362 124.212 122.820 0.050 0.000 1.929 58 A HA -0.184 5.123 4.320 1.645 0.000 0.221 58 A C -0.356 177.208 177.584 -0.032 0.000 1.211 58 A CA 2.059 54.096 52.037 0.001 0.000 0.657 58 A CB -2.257 16.719 19.000 -0.040 0.000 0.827 58 A HN 0.332 nan 8.150 nan 0.000 0.462 59 P HA -0.087 nan 4.420 nan 0.000 0.228 59 P C 0.213 177.264 177.300 -0.415 0.000 1.151 59 P CA 0.997 63.910 63.100 -0.313 0.000 0.770 59 P CB -0.136 31.264 31.700 -0.499 0.000 0.786 60 Y N -2.275 118.024 120.300 -0.002 0.000 2.467 60 Y HA 0.235 5.769 4.550 1.641 0.000 0.250 60 Y C 1.150 177.051 175.900 0.002 0.000 1.155 60 Y CA -0.425 57.678 58.100 0.006 0.000 1.249 60 Y CB -0.059 38.413 38.460 0.020 0.000 1.146 60 Y HN -0.164 nan 8.280 nan 0.000 0.524 61 L N 1.251 122.534 121.223 0.101 0.000 2.395 61 L HA 0.169 5.496 4.340 1.645 0.000 0.269 61 L C 0.386 177.267 176.870 0.018 0.000 1.133 61 L CA -0.530 54.343 54.840 0.055 0.000 0.812 61 L CB 0.679 42.755 42.059 0.028 0.000 1.125 61 L HN 0.096 nan 8.230 nan 0.000 0.452 62 E N 2.318 122.523 120.200 0.010 0.000 2.374 62 E HA 0.242 5.579 4.350 1.645 0.000 0.260 62 E C -2.229 174.351 176.600 -0.033 0.000 1.101 62 E CA -1.862 54.533 56.400 -0.008 0.000 0.907 62 E CB 0.179 29.878 29.700 -0.001 0.000 1.014 62 E HN 0.280 nan 8.360 nan 0.000 0.427 63 P HA 0.084 nan 4.420 nan 0.000 0.268 63 P C 0.693 177.941 177.300 -0.087 0.000 1.204 63 P CA 0.758 63.830 63.100 -0.047 0.000 0.768 63 P CB 0.512 32.194 31.700 -0.030 0.000 0.842 64 G N 1.844 110.571 108.800 -0.122 0.000 2.258 64 G HA2 -0.204 4.743 3.960 1.645 0.000 0.233 64 G HA3 -0.204 4.743 3.960 1.645 0.000 0.233 64 G C -0.018 174.689 174.900 -0.320 0.000 1.006 64 G CA -0.341 44.606 45.100 -0.255 0.000 0.620 64 G HN 0.565 nan 8.290 nan 0.000 0.511 65 E N 0.735 120.826 120.200 -0.181 0.000 2.313 65 E HA 0.536 5.873 4.350 1.645 0.000 0.272 65 E C 0.690 177.245 176.600 -0.075 0.000 1.038 65 E CA 0.057 56.387 56.400 -0.115 0.000 0.863 65 E CB 1.490 31.159 29.700 -0.051 0.000 1.060 65 E HN 0.483 nan 8.360 nan 0.000 0.402 66 G N 0.590 109.351 108.800 -0.066 0.000 3.176 66 G HA2 0.568 5.515 3.960 1.645 0.000 0.272 66 G HA3 0.568 5.515 3.960 1.645 0.000 0.272 66 G C -0.997 173.865 174.900 -0.063 0.000 1.349 66 G CA -0.512 44.552 45.100 -0.060 0.000 0.953 66 G HN 0.495 nan 8.290 nan 0.000 0.559 67 S N -1.530 114.125 115.700 -0.074 0.000 2.588 67 S HA 0.804 6.261 4.470 1.645 0.000 0.275 67 S C -1.360 173.171 174.600 -0.115 0.000 1.130 67 S CA -0.683 57.472 58.200 -0.075 0.000 0.855 67 S CB 1.853 65.045 63.200 -0.013 0.000 1.116 67 S HN 0.570 nan 8.310 nan 0.000 0.472 68 L N 1.386 122.533 121.223 -0.128 0.000 2.370 68 L HA 0.729 6.056 4.340 1.645 0.000 0.266 68 L C 0.753 177.598 176.870 -0.041 0.000 1.002 68 L CA -0.757 54.014 54.840 -0.114 0.000 0.818 68 L CB 2.058 43.984 42.059 -0.222 0.000 1.325 68 L HN 1.043 nan 8.230 nan 0.000 0.418 69 G N -0.434 108.388 108.800 0.038 0.000 2.365 69 G HA2 0.350 5.297 3.960 1.645 0.000 0.249 69 G HA3 0.350 5.297 3.960 1.645 0.000 0.249 69 G C 0.678 175.606 174.900 0.048 0.000 1.288 69 G CA 0.367 45.533 45.100 0.111 0.000 0.887 69 G HN 0.749 nan 8.290 nan 0.000 0.524 70 T N -1.452 113.100 114.554 -0.003 0.000 2.985 70 T HA 0.603 5.940 4.350 1.645 0.000 0.254 70 T C 0.611 175.333 174.700 0.035 0.000 1.021 70 T CA 0.619 62.726 62.100 0.011 0.000 0.957 70 T CB 0.506 69.365 68.868 -0.014 0.000 1.047 70 T HN 1.454 nan 8.240 nan 0.000 0.511 71 A N 0.524 123.382 122.820 0.063 0.000 2.577 71 A HA 0.734 6.042 4.320 1.645 0.000 0.297 71 A C -2.067 175.633 177.584 0.194 0.000 1.060 71 A CA -0.840 51.253 52.037 0.093 0.000 0.697 71 A CB 1.312 20.346 19.000 0.056 0.000 1.281 71 A HN 0.418 nan 8.150 nan 0.000 0.402 72 I N 0.823 121.488 120.570 0.158 0.000 2.569 72 I HA 0.719 5.876 4.170 1.645 0.000 0.290 72 I C -1.189 174.987 176.117 0.097 0.000 1.088 72 I CA -0.354 61.045 61.300 0.166 0.000 1.047 72 I CB 1.867 39.926 38.000 0.098 0.000 1.237 72 I HN 0.886 nan 8.210 nan 0.000 0.421 73 C N 8.757 128.114 119.300 0.095 0.000 2.801 73 C HA 0.827 6.274 4.460 1.645 0.000 0.296 73 C C -0.943 174.086 174.990 0.065 0.000 1.054 73 C CA -0.168 58.893 59.018 0.071 0.000 1.442 73 C CB -0.604 27.176 27.740 0.067 0.000 1.860 73 C HN 0.737 nan 8.230 nan 0.000 0.459 74 V N 3.243 123.190 119.914 0.053 0.000 3.114 74 V HA 0.927 6.035 4.120 1.645 0.000 0.308 74 V C -0.105 176.025 176.094 0.061 0.000 1.168 74 V CA -0.292 62.039 62.300 0.051 0.000 1.015 74 V CB 1.712 33.551 31.823 0.027 0.000 1.050 74 V HN 0.703 nan 8.190 nan 0.000 0.433 75 T N -0.808 113.789 114.554 0.072 0.000 2.936 75 T HA 0.662 5.999 4.350 1.645 0.000 0.282 75 T C -0.525 174.267 174.700 0.154 0.000 1.003 75 T CA -0.290 61.870 62.100 0.099 0.000 1.005 75 T CB 1.313 70.232 68.868 0.084 0.000 1.097 75 T HN 1.248 nan 8.240 nan 0.000 0.532 76 H N 0.250 119.344 119.070 0.040 0.000 3.021 76 H HA 0.344 5.891 4.556 1.652 0.000 0.293 76 H C 0.129 175.484 175.328 0.045 0.000 1.244 76 H CA -0.646 55.430 56.048 0.046 0.000 1.596 76 H CB 0.804 30.589 29.762 0.039 0.000 1.720 76 H HN 0.875 nan 8.280 nan 0.000 0.537 77 T N 0.855 115.532 114.554 0.204 0.000 3.010 77 T HA 0.485 5.822 4.350 1.645 0.000 0.257 77 T C 0.579 175.310 174.700 0.050 0.000 1.020 77 T CA 0.186 62.335 62.100 0.083 0.000 0.938 77 T CB 0.836 69.747 68.868 0.072 0.000 1.049 77 T HN 0.405 nan 8.240 nan 0.000 0.522 78 A N 0.791 123.662 122.820 0.086 0.000 2.435 78 A HA 0.920 6.228 4.320 1.645 0.000 0.304 78 A C -0.410 177.209 177.584 0.058 0.000 1.064 78 A CA -0.814 51.249 52.037 0.044 0.000 0.727 78 A CB 1.376 20.391 19.000 0.025 0.000 1.284 78 A HN 0.580 nan 8.150 nan 0.000 0.415 79 A N 0.613 123.449 122.820 0.026 0.000 2.304 79 A HA 0.772 6.079 4.320 1.645 0.000 0.301 79 A C -0.027 177.610 177.584 0.089 0.000 1.132 79 A CA -0.310 51.758 52.037 0.052 0.000 0.819 79 A CB 0.512 19.524 19.000 0.020 0.000 1.094 79 A HN 0.856 nan 8.150 nan 0.000 0.492 80 T N 4.553 119.195 114.554 0.147 0.000 2.930 80 T HA 0.528 5.865 4.350 1.645 0.000 0.313 80 T C -2.795 171.973 174.700 0.113 0.000 1.019 80 T CA -0.731 61.439 62.100 0.116 0.000 1.004 80 T CB 1.463 70.414 68.868 0.137 0.000 0.987 80 T HN 0.589 nan 8.240 nan 0.000 0.456 81 P HA 0.416 nan 4.420 nan 0.000 0.276 81 P C -2.862 174.445 177.300 0.011 0.000 1.252 81 P CA -1.942 61.188 63.100 0.051 0.000 0.802 81 P CB -0.238 31.480 31.700 0.030 0.000 1.035 82 P HA 0.153 nan 4.420 nan 0.000 0.269 82 P C 1.012 178.268 177.300 -0.074 0.000 1.209 82 P CA 1.023 64.091 63.100 -0.053 0.000 0.776 82 P CB -0.046 31.628 31.700 -0.042 0.000 0.876 83 G N 0.405 109.132 108.800 -0.122 0.000 2.397 83 G HA2 -0.201 4.746 3.960 1.645 0.000 0.211 83 G HA3 -0.201 4.746 3.960 1.645 0.000 0.211 83 G C -0.297 174.525 174.900 -0.130 0.000 1.077 83 G CA -0.464 44.566 45.100 -0.117 0.000 0.649 83 G HN 0.475 nan 8.290 nan 0.000 0.511 84 L N 2.584 123.736 121.223 -0.119 0.000 2.439 84 L HA 0.513 5.840 4.340 1.645 0.000 0.269 84 L C 0.880 177.656 176.870 -0.158 0.000 1.179 84 L CA 0.644 55.418 54.840 -0.111 0.000 0.828 84 L CB 1.073 43.083 42.059 -0.082 0.000 1.106 84 L HN 0.217 nan 8.230 nan 0.000 0.467 85 T N 2.468 116.943 114.554 -0.131 0.000 2.749 85 T HA 0.355 5.692 4.350 1.645 0.000 0.295 85 T C -0.074 174.561 174.700 -0.108 0.000 0.936 85 T CA -0.473 61.538 62.100 -0.148 0.000 1.060 85 T CB 0.698 69.494 68.868 -0.120 0.000 0.904 85 T HN 0.222 nan 8.240 nan 0.000 0.500 86 V N 4.753 124.593 119.914 -0.122 0.000 2.432 86 V HA 0.279 5.386 4.120 1.645 0.000 0.275 86 V C 0.614 176.682 176.094 -0.042 0.000 1.043 86 V CA -0.401 61.852 62.300 -0.078 0.000 0.925 86 V CB 1.224 32.957 31.823 -0.150 0.000 0.985 86 V HN 0.945 nan 8.190 nan 0.000 0.466 87 T N 5.163 119.712 114.554 -0.009 0.000 2.758 87 T HA 0.540 5.877 4.350 1.645 0.000 0.285 87 T C -0.335 174.369 174.700 0.007 0.000 0.981 87 T CA -0.308 61.776 62.100 -0.027 0.000 0.965 87 T CB 1.421 70.267 68.868 -0.038 0.000 0.927 87 T HN 0.330 nan 8.240 nan 0.000 0.448 88 V N 3.885 123.800 119.914 0.001 0.000 2.448 88 V HA 0.499 5.606 4.120 1.645 0.000 0.295 88 V C 0.144 176.222 176.094 -0.026 0.000 1.025 88 V CA -0.650 61.667 62.300 0.030 0.000 0.859 88 V CB 2.113 33.993 31.823 0.096 0.000 0.988 88 V HN 0.958 nan 8.190 nan 0.000 0.431 89 T N 4.210 118.758 114.554 -0.010 0.000 2.797 89 T HA 0.735 6.073 4.350 1.645 0.000 0.279 89 T C -0.194 174.535 174.700 0.048 0.000 0.991 89 T CA -0.356 61.736 62.100 -0.013 0.000 0.979 89 T CB 1.588 70.456 68.868 -0.000 0.000 0.943 89 T HN 0.881 nan 8.240 nan 0.000 0.444 90 A N 3.005 125.881 122.820 0.092 0.000 2.340 90 A HA 0.650 5.957 4.320 1.645 0.000 0.297 90 A C -0.359 177.446 177.584 0.368 0.000 1.195 90 A CA -0.757 51.395 52.037 0.192 0.000 0.769 90 A CB 0.777 19.790 19.000 0.021 0.000 1.163 90 A HN 0.833 nan 8.150 nan 0.000 0.472 91 E N 2.960 123.396 120.200 0.393 0.000 2.171 91 E HA 0.484 5.821 4.350 1.645 0.000 0.271 91 E C -1.253 175.493 176.600 0.244 0.000 0.916 91 E CA -0.772 55.812 56.400 0.305 0.000 0.774 91 E CB 1.215 31.004 29.700 0.148 0.000 1.128 91 E HN 0.598 nan 8.360 nan 0.000 0.403 92 L N 5.142 126.346 121.223 -0.033 0.000 2.410 92 L HA 0.201 5.528 4.340 1.645 0.000 0.273 92 L C 0.701 177.376 176.870 -0.325 0.000 1.144 92 L CA 0.664 55.162 54.840 -0.570 0.000 0.863 92 L CB 0.453 42.094 42.059 -0.696 0.000 1.140 92 L HN 0.714 nan 8.230 nan 0.000 0.463 93 R N 1.623 121.909 120.500 -0.356 0.000 2.164 93 R HA 0.331 5.659 4.340 1.645 0.000 0.198 93 R C -0.082 176.091 176.300 -0.211 0.000 1.028 93 R CA 0.099 56.078 56.100 -0.202 0.000 1.083 93 R CB 0.410 30.632 30.300 -0.130 0.000 1.026 93 R HN 0.642 nan 8.270 nan 0.000 0.514 94 S N -0.140 115.391 115.700 -0.282 0.000 2.541 94 S HA 0.496 5.953 4.470 1.645 0.000 0.271 94 S C -1.418 173.020 174.600 -0.270 0.000 1.133 94 S CA -0.650 57.417 58.200 -0.222 0.000 0.876 94 S CB 2.685 65.788 63.200 -0.162 0.000 1.105 94 S HN -0.084 nan 8.310 nan 0.000 0.470 95 V N 2.775 122.568 119.914 -0.201 0.000 2.524 95 V HA 0.506 5.613 4.120 1.645 0.000 0.297 95 V C -0.914 175.111 176.094 -0.114 0.000 1.035 95 V CA -0.623 61.573 62.300 -0.174 0.000 0.867 95 V CB 1.650 33.365 31.823 -0.180 0.000 1.004 95 V HN 0.890 nan 8.190 nan 0.000 0.426 96 E N 3.642 123.787 120.200 -0.092 0.000 2.402 96 E HA 0.553 5.890 4.350 1.645 0.000 0.244 96 E C 0.835 177.406 176.600 -0.048 0.000 0.945 96 E CA 0.070 56.432 56.400 -0.064 0.000 0.774 96 E CB 1.891 31.556 29.700 -0.057 0.000 1.296 96 E HN 0.946 nan 8.360 nan 0.000 0.414 97 G N 3.918 112.694 108.800 -0.040 0.000 2.677 97 G HA2 -0.436 4.511 3.960 1.645 0.000 0.321 97 G HA3 -0.436 4.511 3.960 1.645 0.000 0.321 97 G C 0.867 175.752 174.900 -0.025 0.000 1.181 97 G CA 0.611 45.695 45.100 -0.026 0.000 0.965 97 G HN 0.565 nan 8.290 nan 0.000 0.548 98 R N 0.670 121.159 120.500 -0.019 0.000 2.312 98 R HA 0.264 5.591 4.340 1.645 0.000 0.205 98 R C 1.436 177.723 176.300 -0.021 0.000 0.904 98 R CA 0.099 56.192 56.100 -0.013 0.000 1.052 98 R CB 0.523 30.822 30.300 -0.003 0.000 1.014 98 R HN 0.394 nan 8.270 nan 0.000 0.503 99 R N 1.341 121.820 120.500 -0.035 0.000 2.312 99 R HA 0.373 5.701 4.340 1.645 0.000 0.311 99 R C -1.247 175.007 176.300 -0.077 0.000 1.004 99 R CA -0.429 55.644 56.100 -0.046 0.000 0.902 99 R CB 0.709 30.982 30.300 -0.044 0.000 1.073 99 R HN -0.119 nan 8.270 nan 0.000 0.457 100 L N 1.664 122.838 121.223 -0.081 0.000 2.381 100 L HA 0.468 5.795 4.340 1.645 0.000 0.268 100 L C -0.587 176.154 176.870 -0.215 0.000 0.997 100 L CA -0.362 54.366 54.840 -0.186 0.000 0.818 100 L CB 2.410 44.369 42.059 -0.167 0.000 1.310 100 L HN 0.549 nan 8.230 nan 0.000 0.416 101 S N 0.385 115.864 115.700 -0.368 0.000 2.532 101 S HA 0.744 6.201 4.470 1.645 0.000 0.301 101 S C -1.705 172.629 174.600 -0.443 0.000 1.083 101 S CA -0.527 57.525 58.200 -0.247 0.000 1.025 101 S CB 1.126 64.240 63.200 -0.144 0.000 1.056 101 S HN 0.429 nan 8.310 nan 0.000 0.494 102 W N 1.541 122.841 121.300 -0.000 0.000 2.998 102 W HA 0.505 6.170 4.660 1.675 0.000 0.335 102 W C -0.052 176.500 176.519 0.056 0.000 1.110 102 W CA -0.804 56.564 57.345 0.039 0.000 1.230 102 W CB 1.038 30.553 29.460 0.091 0.000 1.405 102 W HN 0.414 nan 8.180 nan 0.000 0.493 103 R N 2.821 123.476 120.500 0.258 0.000 2.308 103 R HA 0.553 5.881 4.340 1.645 0.000 0.305 103 R C -0.737 175.694 176.300 0.217 0.000 1.053 103 R CA -0.280 55.933 56.100 0.189 0.000 0.957 103 R CB 0.708 31.079 30.300 0.119 0.000 1.022 103 R HN 0.494 nan 8.270 nan 0.000 0.461 104 V N 0.318 120.331 119.914 0.165 0.000 2.680 104 V HA 0.752 5.859 4.120 1.645 0.000 0.309 104 V C -0.697 175.447 176.094 0.083 0.000 1.052 104 V CA -0.717 61.656 62.300 0.121 0.000 0.908 104 V CB 1.823 33.700 31.823 0.090 0.000 1.001 104 V HN 0.743 nan 8.190 nan 0.000 0.431 105 S N 2.086 117.827 115.700 0.068 0.000 2.541 105 S HA 0.935 6.392 4.470 1.645 0.000 0.271 105 S C -0.774 173.864 174.600 0.064 0.000 1.133 105 S CA 0.169 58.408 58.200 0.066 0.000 0.876 105 S CB 1.797 65.038 63.200 0.068 0.000 1.105 105 S HN 2.270 nan 8.310 nan 0.000 0.470 106 A N 2.400 125.268 122.820 0.080 0.000 2.520 106 A HA 0.797 6.104 4.320 1.645 0.000 0.298 106 A C -1.403 176.267 177.584 0.143 0.000 1.051 106 A CA -0.443 51.649 52.037 0.092 0.000 0.690 106 A CB 1.348 20.390 19.000 0.070 0.000 1.281 106 A HN 1.022 nan 8.150 nan 0.000 0.402 107 H N 0.320 119.400 119.070 0.016 0.000 2.996 107 H HA 0.514 6.055 4.556 1.641 0.000 0.368 107 H C -0.858 174.468 175.328 -0.003 0.000 1.185 107 H CA -0.213 55.844 56.048 0.015 0.000 1.160 107 H CB 1.884 31.647 29.762 0.002 0.000 1.820 107 H HN 0.614 nan 8.280 nan 0.000 0.547 108 D N 2.215 122.593 120.400 -0.037 0.000 2.501 108 D HA 0.199 5.826 4.640 1.645 0.000 0.226 108 D C 1.412 177.733 176.300 0.035 0.000 1.198 108 D CA 0.363 54.359 54.000 -0.007 0.000 0.830 108 D CB 0.371 41.145 40.800 -0.044 0.000 1.014 108 D HN 0.929 nan 8.370 nan 0.000 0.496 109 G N -0.725 108.208 108.800 0.222 0.000 2.253 109 G HA2 -0.350 4.597 3.960 1.645 0.000 0.251 109 G HA3 -0.350 4.597 3.960 1.645 0.000 0.251 109 G C 0.865 175.846 174.900 0.135 0.000 0.998 109 G CA 0.469 45.685 45.100 0.192 0.000 0.621 109 G HN 0.364 nan 8.290 nan 0.000 0.524 110 V N -0.043 119.872 119.914 0.002 0.000 2.840 110 V HA 0.308 5.415 4.120 1.645 0.000 0.234 110 V C 0.729 176.725 176.094 -0.164 0.000 1.159 110 V CA 1.400 63.679 62.300 -0.035 0.000 1.194 110 V CB 0.259 32.062 31.823 -0.034 0.000 0.971 110 V HN 0.314 nan 8.190 nan 0.000 0.494 111 D N 0.269 120.479 120.400 -0.316 0.000 2.269 111 D HA 0.395 6.022 4.640 1.645 0.000 0.244 111 D C -0.570 175.292 176.300 -0.729 0.000 0.992 111 D CA -0.464 53.317 54.000 -0.366 0.000 0.894 111 D CB 1.984 42.694 40.800 -0.149 0.000 1.248 111 D HN 0.124 nan 8.370 nan 0.000 0.468 112 E N 0.741 120.681 120.200 -0.434 0.000 2.406 112 E HA 0.030 5.367 4.350 1.645 0.000 0.258 112 E C 0.986 177.556 176.600 -0.050 0.000 1.043 112 E CA 0.184 56.505 56.400 -0.131 0.000 0.929 112 E CB 0.178 29.905 29.700 0.044 0.000 0.969 112 E HN 0.461 nan 8.360 nan 0.000 0.462 113 I N 1.455 122.031 120.570 0.010 0.000 3.265 113 I HA 0.462 5.619 4.170 1.645 0.000 0.282 113 I C 0.908 177.128 176.117 0.171 0.000 1.207 113 I CA 0.090 61.458 61.300 0.112 0.000 1.449 113 I CB 0.574 38.668 38.000 0.156 0.000 1.121 113 I HN 0.403 nan 8.210 nan 0.000 0.442 114 G N 0.432 109.288 108.800 0.092 0.000 2.489 114 G HA2 0.538 5.485 3.960 1.645 0.000 0.291 114 G HA3 0.538 5.485 3.960 1.645 0.000 0.291 114 G C -1.290 173.643 174.900 0.055 0.000 1.487 114 G CA 0.092 45.237 45.100 0.074 0.000 0.795 114 G HN 0.507 nan 8.290 nan 0.000 0.513 115 S N -1.328 114.406 115.700 0.056 0.000 2.636 115 S HA 1.000 6.457 4.470 1.645 0.000 0.266 115 S C 0.146 174.781 174.600 0.060 0.000 1.147 115 S CA 0.401 58.635 58.200 0.057 0.000 0.815 115 S CB 1.496 64.736 63.200 0.066 0.000 1.119 115 S HN 2.744 nan 8.310 nan 0.000 0.470 116 G N 0.287 109.129 108.800 0.070 0.000 2.470 116 G HA2 0.474 5.421 3.960 1.645 0.000 0.145 116 G HA3 0.474 5.421 3.960 1.645 0.000 0.145 116 G C -0.583 174.378 174.900 0.101 0.000 1.223 116 G CA 0.495 45.641 45.100 0.076 0.000 1.058 116 G HN 2.054 nan 8.290 nan 0.000 0.469 117 T N -2.551 112.073 114.554 0.116 0.000 2.906 117 T HA 0.766 6.103 4.350 1.645 0.000 0.295 117 T C -1.096 173.744 174.700 0.234 0.000 1.075 117 T CA -0.338 61.858 62.100 0.159 0.000 1.005 117 T CB 2.324 71.258 68.868 0.112 0.000 1.136 117 T HN 1.150 nan 8.240 nan 0.000 0.498 118 H N 0.564 119.728 119.070 0.156 0.000 2.856 118 H HA 0.480 6.029 4.556 1.656 0.000 0.355 118 H C -1.572 173.894 175.328 0.231 0.000 1.079 118 H CA -0.572 55.572 56.048 0.159 0.000 1.240 118 H CB 2.008 31.851 29.762 0.136 0.000 1.701 118 H HN 0.676 nan 8.280 nan 0.000 0.527 119 E N 3.460 123.546 120.200 -0.190 0.000 2.187 119 E HA 0.402 5.739 4.350 1.645 0.000 0.268 119 E C -0.583 175.817 176.600 -0.334 0.000 0.896 119 E CA -0.630 55.668 56.400 -0.170 0.000 0.766 119 E CB 2.025 31.688 29.700 -0.062 0.000 1.142 119 E HN 0.454 nan 8.360 nan 0.000 0.408 120 R N 1.071 121.475 120.500 -0.159 0.000 2.902 120 R HA 0.880 6.207 4.340 1.645 0.000 0.258 120 R C -1.031 175.245 176.300 -0.041 0.000 1.071 120 R CA -1.323 54.709 56.100 -0.113 0.000 1.024 120 R CB 1.903 32.187 30.300 -0.026 0.000 1.184 120 R HN 0.479 nan 8.270 nan 0.000 0.492 121 A N 1.176 123.971 122.820 -0.042 0.000 2.330 121 A HA 0.462 5.769 4.320 1.645 0.000 0.313 121 A C -0.385 177.176 177.584 -0.037 0.000 1.124 121 A CA -0.706 51.310 52.037 -0.035 0.000 0.774 121 A CB 1.224 20.198 19.000 -0.043 0.000 1.198 121 A HN 0.399 nan 8.150 nan 0.000 0.465 122 V N 3.250 123.154 119.914 -0.015 0.000 2.673 122 V HA 0.284 5.391 4.120 1.645 0.000 0.303 122 V C 0.317 176.397 176.094 -0.024 0.000 1.046 122 V CA 0.758 63.050 62.300 -0.013 0.000 1.126 122 V CB -0.158 31.669 31.823 0.008 0.000 0.934 122 V HN 0.773 nan 8.190 nan 0.000 0.487 123 I N 0.586 121.133 120.570 -0.037 0.000 3.074 123 I HA 0.553 5.711 4.170 1.645 0.000 0.310 123 I C -0.407 175.737 176.117 0.044 0.000 1.153 123 I CA -0.956 60.335 61.300 -0.015 0.000 0.993 123 I CB 2.136 40.059 38.000 -0.130 0.000 1.237 123 I HN 0.524 nan 8.210 nan 0.000 0.443 124 H N 3.574 122.660 119.070 0.027 0.000 2.652 124 H HA 0.402 5.946 4.556 1.646 0.000 0.298 124 H C 0.195 175.578 175.328 0.090 0.000 1.076 124 H CA 0.013 56.091 56.048 0.050 0.000 1.360 124 H CB 1.763 31.557 29.762 0.053 0.000 1.421 124 H HN 0.776 nan 8.280 nan 0.000 0.464 125 L N 3.480 124.725 121.223 0.037 0.000 2.017 125 L HA -0.146 5.181 4.340 1.645 0.000 0.208 125 L C 2.181 179.195 176.870 0.239 0.000 1.073 125 L CA 1.142 56.055 54.840 0.122 0.000 0.745 125 L CB 0.046 42.111 42.059 0.010 0.000 0.894 125 L HN 0.575 nan 8.230 nan 0.000 0.432 126 E N -0.368 119.986 120.200 0.257 0.000 2.216 126 E HA -0.126 5.211 4.350 1.645 0.000 0.192 126 E C 2.061 178.793 176.600 0.219 0.000 0.988 126 E CA 0.512 57.048 56.400 0.227 0.000 0.834 126 E CB 0.052 29.872 29.700 0.200 0.000 0.772 126 E HN 0.380 nan 8.360 nan 0.000 0.479 127 K N 0.195 120.785 120.400 0.316 0.000 2.002 127 K HA -0.117 5.191 4.320 1.645 0.000 0.209 127 K C 2.101 178.792 176.600 0.152 0.000 1.048 127 K CA 0.929 57.287 56.287 0.119 0.000 0.930 127 K CB -0.338 32.160 32.500 -0.003 0.000 0.714 127 K HN 0.064 nan 8.250 nan 0.000 0.438 128 F N 2.752 122.757 119.950 0.090 0.000 2.095 128 F HA -0.238 5.277 4.527 1.647 0.000 0.298 128 F C 1.974 177.799 175.800 0.040 0.000 1.104 128 F CA 1.488 59.521 58.000 0.055 0.000 1.232 128 F CB -0.368 38.666 39.000 0.057 0.000 0.987 128 F HN 0.077 nan 8.300 nan 0.000 0.475 129 N N 0.719 119.486 118.700 0.112 0.000 2.094 129 N HA -0.198 5.529 4.740 1.645 0.000 0.191 129 N C 1.940 177.401 175.510 -0.081 0.000 1.023 129 N CA 1.634 54.682 53.050 -0.003 0.000 0.857 129 N CB -0.799 37.737 38.487 0.083 0.000 1.013 129 N HN 0.452 nan 8.380 nan 0.000 0.426 130 A N 0.823 123.619 122.820 -0.040 0.000 1.930 130 A HA -0.086 5.221 4.320 1.645 0.000 0.217 130 A C 2.145 179.670 177.584 -0.098 0.000 1.175 130 A CA 1.063 53.070 52.037 -0.051 0.000 0.627 130 A CB -0.330 18.659 19.000 -0.019 0.000 0.815 130 A HN 0.104 nan 8.150 nan 0.000 0.443 131 K N 0.068 120.385 120.400 -0.139 0.000 2.147 131 K HA -0.064 5.243 4.320 1.645 0.000 0.205 131 K C 1.648 178.105 176.600 -0.238 0.000 1.049 131 K CA 1.539 57.724 56.287 -0.169 0.000 0.936 131 K CB -0.159 32.245 32.500 -0.160 0.000 0.722 131 K HN 0.347 nan 8.250 nan 0.000 0.446 132 V N 0.367 120.067 119.914 -0.357 0.000 2.878 132 V HA -0.075 5.032 4.120 1.645 0.000 0.250 132 V C 2.721 178.714 176.094 -0.169 0.000 1.075 132 V CA 1.585 63.694 62.300 -0.317 0.000 1.096 132 V CB -0.391 31.149 31.823 -0.470 0.000 0.724 132 V HN 0.299 nan 8.190 nan 0.000 0.467 133 R N -0.049 120.369 120.500 -0.136 0.000 2.249 133 R HA -0.141 5.187 4.340 1.645 0.000 0.230 133 R C 1.847 178.106 176.300 -0.067 0.000 1.121 133 R CA 1.702 57.755 56.100 -0.079 0.000 0.997 133 R CB -1.003 29.263 30.300 -0.057 0.000 0.867 133 R HN 0.671 nan 8.270 nan 0.000 0.465 134 Q N -0.338 119.413 119.800 -0.081 0.000 2.398 134 Q HA -0.015 5.312 4.340 1.645 0.000 0.204 134 Q C 1.347 177.315 176.000 -0.054 0.000 0.932 134 Q CA 1.365 57.131 55.803 -0.061 0.000 0.916 134 Q CB 0.389 29.089 28.738 -0.063 0.000 1.024 134 Q HN 0.814 nan 8.270 nan 0.000 0.504 135 K N -0.778 119.584 120.400 -0.064 0.000 2.438 135 K HA 0.204 5.511 4.320 1.645 0.000 0.205 135 K C -0.379 176.197 176.600 -0.040 0.000 1.033 135 K CA -0.142 56.117 56.287 -0.047 0.000 1.089 135 K CB 0.717 33.189 32.500 -0.047 0.000 0.857 135 K HN -0.237 nan 8.250 nan 0.000 0.522 136 T N 4.520 119.049 114.554 -0.043 0.000 2.799 136 T HA 0.164 5.501 4.350 1.645 0.000 0.296 136 T C -1.713 172.974 174.700 -0.022 0.000 0.947 136 T CA -0.975 61.106 62.100 -0.031 0.000 1.141 136 T CB 0.732 69.581 68.868 -0.031 0.000 0.891 136 T HN 0.312 nan 8.240 nan 0.000 0.533 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.093 63.100 -0.013 0.000 0.800 137 P CB 0.000 31.695 31.700 -0.009 0.000 0.726