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 3p3i_1_D DATA FIRST_RESID 5 DATA SEQUENCE MRVGERFTHD FVVPPHKTVR HLYPESPEFA EAPEVFATGF MVGLMEWACV DATA SEQUENCE RAMAPYLEPG EGSLGTAICV THTAATPPGL TVTVTAELRS VEGRRLSWRV DATA SEQUENCE SAHDGVDEIG SGTHERAVIH LEKFN 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 0.000 176.104 176.300 -0.326 0.000 1.140 5 M CA 0.000 54.881 55.300 -0.699 0.000 0.988 5 M CB 0.000 32.014 32.600 -0.976 0.000 1.302 6 R N 2.523 122.891 120.500 -0.219 0.000 2.407 6 R HA 0.632 4.969 4.340 -0.005 0.000 0.303 6 R C -0.833 175.375 176.300 -0.153 0.000 0.981 6 R CA -0.694 55.322 56.100 -0.140 0.000 0.905 6 R CB 1.987 32.247 30.300 -0.066 0.000 1.099 6 R HN 0.580 nan 8.270 nan 0.000 0.459 7 V N 2.839 122.662 119.914 -0.151 0.000 2.694 7 V HA 0.016 4.133 4.120 -0.005 0.000 0.306 7 V C 1.459 177.499 176.094 -0.090 0.000 1.054 7 V CA 2.014 64.225 62.300 -0.148 0.000 1.161 7 V CB 0.940 32.687 31.823 -0.126 0.000 0.916 7 V HN 1.189 nan 8.190 nan 0.000 0.490 8 G N 3.378 112.132 108.800 -0.077 0.000 2.258 8 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.233 8 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.233 8 G C 0.221 175.124 174.900 0.005 0.000 1.006 8 G CA 0.202 45.285 45.100 -0.027 0.000 0.620 8 G HN 0.973 nan 8.290 nan 0.000 0.511 9 E N 1.037 121.237 120.200 0.001 0.000 2.373 9 E HA 0.618 4.965 4.350 -0.005 0.000 0.267 9 E C 0.193 176.870 176.600 0.127 0.000 1.032 9 E CA -0.422 56.011 56.400 0.056 0.000 0.889 9 E CB 0.654 30.385 29.700 0.051 0.000 0.984 9 E HN 0.537 nan 8.360 nan 0.000 0.425 10 R N 1.910 122.504 120.500 0.155 0.000 2.854 10 R HA 0.595 4.932 4.340 -0.005 0.000 0.271 10 R C -1.317 175.142 176.300 0.265 0.000 0.996 10 R CA -0.860 55.357 56.100 0.196 0.000 0.961 10 R CB 1.512 31.882 30.300 0.116 0.000 1.182 10 R HN 0.603 nan 8.270 nan 0.000 0.479 11 F N -0.064 119.927 119.950 0.068 0.000 2.591 11 F HA 0.491 5.015 4.527 -0.006 0.000 0.309 11 F C -1.371 174.389 175.800 -0.066 0.000 1.098 11 F CA -0.248 57.752 58.000 -0.001 0.000 0.937 11 F CB 2.532 41.517 39.000 -0.024 0.000 1.250 11 F HN 0.342 nan 8.300 nan 0.000 0.447 12 T N 5.091 119.015 114.554 -1.050 0.000 2.861 12 T HA 0.465 4.813 4.350 -0.005 0.000 0.287 12 T C -1.308 172.792 174.700 -1.000 0.000 1.003 12 T CA -0.592 61.038 62.100 -0.783 0.000 0.977 12 T CB 1.145 69.798 68.868 -0.358 0.000 0.996 12 T HN 0.779 nan 8.240 nan 0.000 0.448 13 H N 0.124 118.790 119.070 -0.674 0.000 2.928 13 H HA 0.729 5.283 4.556 -0.004 0.000 0.371 13 H C -1.636 173.507 175.328 -0.308 0.000 1.186 13 H CA -1.256 54.502 56.048 -0.482 0.000 1.134 13 H CB 2.018 31.522 29.762 -0.431 0.000 1.824 13 H HN 0.330 nan 8.280 nan 0.000 0.554 14 D N 1.440 121.743 120.400 -0.162 0.000 2.350 14 D HA 0.286 4.923 4.640 -0.005 0.000 0.245 14 D C -1.409 174.786 176.300 -0.174 0.000 1.036 14 D CA -0.342 53.557 54.000 -0.168 0.000 0.848 14 D CB 2.937 43.649 40.800 -0.146 0.000 1.307 14 D HN 0.401 nan 8.370 nan 0.000 0.469 15 F N 1.601 121.349 119.950 -0.338 0.000 2.730 15 F HA 0.221 4.745 4.527 -0.004 0.000 0.335 15 F C -1.279 174.336 175.800 -0.308 0.000 1.212 15 F CA -0.700 57.094 58.000 -0.342 0.000 1.016 15 F CB 1.129 39.901 39.000 -0.381 0.000 1.290 15 F HN 0.030 nan 8.300 nan 0.000 0.495 16 V N 6.522 126.011 119.914 -0.709 0.000 2.470 16 V HA 0.145 4.262 4.120 -0.005 0.000 0.276 16 V C 0.108 175.632 176.094 -0.950 0.000 1.040 16 V CA -0.526 61.394 62.300 -0.633 0.000 1.008 16 V CB 0.839 32.398 31.823 -0.440 0.000 0.990 16 V HN 0.531 nan 8.190 nan 0.000 0.477 17 V N 9.381 128.896 119.914 -0.664 0.000 2.479 17 V HA 0.171 4.289 4.120 -0.005 0.000 0.281 17 V C -1.734 174.087 176.094 -0.454 0.000 1.031 17 V CA -0.947 61.000 62.300 -0.587 0.000 1.038 17 V CB 0.747 32.289 31.823 -0.468 0.000 0.981 17 V HN 0.790 nan 8.190 nan 0.000 0.478 18 P HA 0.370 nan 4.420 nan 0.000 0.281 18 P C -2.355 174.733 177.300 -0.354 0.000 1.264 18 P CA -2.251 60.595 63.100 -0.423 0.000 0.824 18 P CB 0.580 31.897 31.700 -0.639 0.000 1.092 19 P HA -0.148 nan 4.420 nan 0.000 0.222 19 P C 1.025 178.142 177.300 -0.306 0.000 1.147 19 P CA 1.510 64.532 63.100 -0.129 0.000 0.790 19 P CB -0.556 31.129 31.700 -0.024 0.000 0.780 20 H N -1.917 116.884 119.070 -0.449 0.000 2.536 20 H HA 0.244 4.797 4.556 -0.005 0.000 0.276 20 H C 0.411 175.420 175.328 -0.533 0.000 1.019 20 H CA 0.287 55.816 56.048 -0.866 0.000 1.159 20 H CB -0.119 29.342 29.762 -0.503 0.000 1.373 20 H HN 0.022 nan 8.280 nan 0.000 0.584 21 K N 1.883 121.998 120.400 -0.475 0.000 2.537 21 K HA 0.106 4.423 4.320 -0.005 0.000 0.206 21 K C 0.589 177.304 176.600 0.192 0.000 1.041 21 K CA 0.068 56.093 56.287 -0.437 0.000 1.090 21 K CB 0.979 33.284 32.500 -0.324 0.000 0.833 21 K HN 0.447 nan 8.250 nan 0.000 0.493 22 T N -2.997 111.720 114.554 0.271 0.000 2.816 22 T HA 0.181 4.528 4.350 -0.005 0.000 0.282 22 T C 1.791 176.711 174.700 0.368 0.000 0.993 22 T CA -0.673 61.631 62.100 0.339 0.000 0.994 22 T CB 1.240 70.281 68.868 0.288 0.000 1.025 22 T HN -0.188 nan 8.240 nan 0.000 0.529 23 V N 2.197 122.215 119.914 0.173 0.000 2.250 23 V HA -0.310 3.807 4.120 -0.005 0.000 0.253 23 V C 3.008 179.128 176.094 0.043 0.000 1.065 23 V CA 2.756 65.049 62.300 -0.013 0.000 1.039 23 V CB -1.165 30.544 31.823 -0.191 0.000 0.647 23 V HN 1.002 nan 8.190 nan 0.000 0.446 24 R N -0.492 120.069 120.500 0.101 0.000 2.237 24 R HA -0.146 4.191 4.340 -0.005 0.000 0.219 24 R C 1.870 178.213 176.300 0.072 0.000 1.080 24 R CA 1.942 58.103 56.100 0.101 0.000 0.995 24 R CB -0.660 29.650 30.300 0.016 0.000 0.875 24 R HN 0.596 nan 8.270 nan 0.000 0.462 25 H N 0.136 119.346 119.070 0.233 0.000 2.535 25 H HA 0.114 4.667 4.556 -0.005 0.000 0.273 25 H C 1.859 177.369 175.328 0.304 0.000 0.983 25 H CA 0.542 56.754 56.048 0.272 0.000 1.238 25 H CB 0.337 30.275 29.762 0.293 0.000 1.412 25 H HN 0.027 nan 8.280 nan 0.000 0.562 26 L N -0.123 121.296 121.223 0.327 0.000 2.056 26 L HA -0.125 4.212 4.340 -0.005 0.000 0.207 26 L C -0.298 176.470 176.870 -0.170 0.000 1.078 26 L CA 1.962 56.750 54.840 -0.087 0.000 0.749 26 L CB -0.147 41.747 42.059 -0.274 0.000 0.901 26 L HN 0.282 nan 8.230 nan 0.000 0.433 27 Y N -0.389 120.007 120.300 0.160 0.000 2.628 27 Y HA 0.300 4.846 4.550 -0.005 0.000 0.354 27 Y C -1.694 174.293 175.900 0.144 0.000 1.061 27 Y CA -1.675 56.522 58.100 0.162 0.000 1.251 27 Y CB 0.662 39.251 38.460 0.214 0.000 1.098 27 Y HN 0.034 nan 8.280 nan 0.000 0.626 28 P HA -0.177 nan 4.420 nan 0.000 0.218 28 P C 0.728 178.096 177.300 0.114 0.000 1.146 28 P CA 1.468 64.633 63.100 0.108 0.000 0.813 28 P CB 0.432 32.173 31.700 0.068 0.000 0.778 29 E N -1.108 119.183 120.200 0.152 0.000 2.516 29 E HA -0.007 4.340 4.350 -0.005 0.000 0.199 29 E C 0.581 177.206 176.600 0.041 0.000 1.069 29 E CA 0.403 56.865 56.400 0.104 0.000 0.876 29 E CB -0.456 29.328 29.700 0.140 0.000 0.843 29 E HN 0.047 nan 8.360 nan 0.000 0.530 30 S N 0.631 116.355 115.700 0.040 0.000 2.448 30 S HA 0.236 4.703 4.470 -0.005 0.000 0.320 30 S C -1.954 172.603 174.600 -0.072 0.000 1.071 30 S CA -1.943 56.183 58.200 -0.124 0.000 1.113 30 S CB 0.748 63.700 63.200 -0.413 0.000 0.972 30 S HN -0.179 nan 8.310 nan 0.000 0.465 31 P HA -0.041 nan 4.420 nan 0.000 0.217 31 P C 0.780 178.055 177.300 -0.043 0.000 1.150 31 P CA 0.932 64.008 63.100 -0.040 0.000 0.832 31 P CB 0.173 31.846 31.700 -0.046 0.000 0.787 32 E N -1.534 118.586 120.200 -0.133 0.000 2.265 32 E HA -0.110 4.237 4.350 -0.005 0.000 0.196 32 E C 1.090 177.715 176.600 0.041 0.000 0.996 32 E CA 0.862 57.192 56.400 -0.117 0.000 0.832 32 E CB -0.710 28.845 29.700 -0.242 0.000 0.756 32 E HN 0.262 nan 8.360 nan 0.000 0.491 33 F N -0.195 119.755 119.950 0.000 0.000 2.765 33 F HA 0.356 4.880 4.527 -0.005 0.000 0.302 33 F C 1.889 177.699 175.800 0.016 0.000 1.111 33 F CA -0.389 57.619 58.000 0.014 0.000 1.359 33 F CB -0.837 38.183 39.000 0.033 0.000 1.097 33 F HN -0.015 nan 8.300 nan 0.000 0.577 34 A N 0.039 122.961 122.820 0.171 0.000 1.903 34 A HA -0.187 4.130 4.320 -0.005 0.000 0.219 34 A C 1.704 179.341 177.584 0.087 0.000 1.191 34 A CA 1.810 53.907 52.037 0.100 0.000 0.638 34 A CB -0.329 18.705 19.000 0.057 0.000 0.823 34 A HN 0.182 nan 8.150 nan 0.000 0.451 35 E N -0.419 119.834 120.200 0.088 0.000 2.609 35 E HA 0.477 4.824 4.350 -0.005 0.000 0.208 35 E C 0.150 176.789 176.600 0.065 0.000 1.013 35 E CA 0.271 56.710 56.400 0.065 0.000 1.093 35 E CB -0.334 29.395 29.700 0.049 0.000 1.129 35 E HN 0.535 nan 8.360 nan 0.000 0.450 36 A N 2.230 125.096 122.820 0.077 0.000 2.466 36 A HA 0.350 4.667 4.320 -0.005 0.000 0.238 36 A C -2.042 175.557 177.584 0.025 0.000 1.074 36 A CA -0.835 51.223 52.037 0.035 0.000 0.774 36 A CB -0.298 18.685 19.000 -0.028 0.000 1.015 36 A HN -0.052 nan 8.150 nan 0.000 0.498 37 P HA 0.080 nan 4.420 nan 0.000 0.267 37 P C -0.323 176.999 177.300 0.037 0.000 1.200 37 P CA -0.022 63.090 63.100 0.019 0.000 0.772 37 P CB 0.396 32.099 31.700 0.005 0.000 0.855 38 E N 1.816 122.048 120.200 0.054 0.000 1.999 38 E HA 0.138 4.485 4.350 -0.005 0.000 0.296 38 E C -0.103 176.549 176.600 0.087 0.000 1.187 38 E CA 0.103 56.553 56.400 0.082 0.000 1.229 38 E CB -0.346 29.401 29.700 0.080 0.000 1.131 38 E HN 0.213 nan 8.360 nan 0.000 0.478 39 V N -1.209 118.766 119.914 0.101 0.000 3.040 39 V HA 0.454 4.571 4.120 -0.005 0.000 0.312 39 V C 0.029 176.266 176.094 0.238 0.000 1.115 39 V CA -1.368 61.014 62.300 0.136 0.000 0.998 39 V CB 1.532 33.406 31.823 0.085 0.000 1.042 39 V HN 0.151 nan 8.190 nan 0.000 0.433 40 F N 3.139 123.155 119.950 0.109 0.000 2.580 40 F HA 0.467 4.991 4.527 -0.005 0.000 0.398 40 F C 0.933 176.881 175.800 0.246 0.000 1.023 40 F CA 0.257 58.365 58.000 0.179 0.000 1.188 40 F CB -0.242 38.865 39.000 0.178 0.000 1.005 40 F HN 1.009 nan 8.300 nan 0.000 0.546 41 A N 5.198 128.068 122.820 0.084 0.000 2.407 41 A HA 0.260 4.577 4.320 -0.005 0.000 0.248 41 A C 1.357 178.830 177.584 -0.184 0.000 1.082 41 A CA 0.219 52.236 52.037 -0.034 0.000 0.785 41 A CB 0.097 19.069 19.000 -0.046 0.000 1.020 41 A HN 0.904 nan 8.150 nan 0.000 0.489 42 T N 2.530 117.069 114.554 -0.024 0.000 2.699 42 T HA -0.159 4.188 4.350 -0.005 0.000 0.268 42 T C 2.066 176.651 174.700 -0.191 0.000 1.036 42 T CA 2.220 64.315 62.100 -0.009 0.000 1.147 42 T CB -0.467 68.474 68.868 0.121 0.000 0.862 42 T HN 0.939 nan 8.240 nan 0.000 0.446 43 G N 0.364 109.029 108.800 -0.224 0.000 2.442 43 G HA2 -0.154 3.803 3.960 -0.005 0.000 0.219 43 G HA3 -0.154 3.803 3.960 -0.005 0.000 0.219 43 G C 1.211 175.908 174.900 -0.339 0.000 1.141 43 G CA 0.436 45.367 45.100 -0.281 0.000 0.763 43 G HN 0.428 nan 8.290 nan 0.000 0.554 44 F N 0.028 119.780 119.950 -0.330 0.000 2.206 44 F HA 0.195 4.719 4.527 -0.005 0.000 0.298 44 F C 2.687 178.179 175.800 -0.514 0.000 1.090 44 F CA 0.972 58.733 58.000 -0.399 0.000 1.323 44 F CB -0.456 38.287 39.000 -0.429 0.000 1.028 44 F HN 0.088 nan 8.300 nan 0.000 0.492 45 M N -0.369 118.832 119.600 -0.665 0.000 2.080 45 M HA -0.193 4.284 4.480 -0.005 0.000 0.260 45 M C 2.034 178.253 176.300 -0.135 0.000 1.068 45 M CA 1.648 56.748 55.300 -0.334 0.000 1.109 45 M CB -0.304 32.052 32.600 -0.408 0.000 1.342 45 M HN -0.003 nan 8.290 nan 0.000 0.405 46 V N 0.627 120.434 119.914 -0.178 0.000 2.287 46 V HA -0.230 3.887 4.120 -0.005 0.000 0.248 46 V C 2.629 178.648 176.094 -0.126 0.000 1.053 46 V CA 2.186 64.399 62.300 -0.145 0.000 1.027 46 V CB -1.688 30.056 31.823 -0.131 0.000 0.646 46 V HN 0.755 nan 8.190 nan 0.000 0.447 47 G N -0.362 108.390 108.800 -0.080 0.000 2.440 47 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.218 47 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.218 47 G C 1.573 176.515 174.900 0.070 0.000 1.154 47 G CA 1.194 46.280 45.100 -0.024 0.000 0.767 47 G HN 0.439 nan 8.290 nan 0.000 0.552 48 L N 0.340 121.632 121.223 0.116 0.000 2.046 48 L HA 0.100 4.437 4.340 -0.005 0.000 0.208 48 L C 2.866 179.860 176.870 0.207 0.000 1.077 48 L CA 1.612 56.582 54.840 0.216 0.000 0.747 48 L CB -0.402 41.747 42.059 0.150 0.000 0.896 48 L HN 0.259 nan 8.230 nan 0.000 0.432 49 M N -0.953 118.672 119.600 0.043 0.000 2.086 49 M HA -0.221 4.257 4.480 -0.005 0.000 0.261 49 M C 2.088 178.292 176.300 -0.160 0.000 1.067 49 M CA 1.917 57.178 55.300 -0.065 0.000 1.116 49 M CB -0.462 32.066 32.600 -0.120 0.000 1.348 49 M HN 0.266 nan 8.290 nan 0.000 0.407 50 E N -0.612 119.453 120.200 -0.225 0.000 2.110 50 E HA -0.241 4.106 4.350 -0.005 0.000 0.193 50 E C 1.781 178.370 176.600 -0.018 0.000 0.988 50 E CA 1.130 57.372 56.400 -0.265 0.000 0.804 50 E CB -0.297 29.266 29.700 -0.229 0.000 0.745 50 E HN 0.583 nan 8.360 nan 0.000 0.458 51 W N 1.827 123.063 121.300 -0.107 0.000 2.335 51 W HA -0.176 4.480 4.660 -0.006 0.000 0.311 51 W C 2.405 178.896 176.519 -0.047 0.000 1.213 51 W CA 1.787 59.130 57.345 -0.003 0.000 1.274 51 W CB -0.848 28.685 29.460 0.123 0.000 1.148 51 W HN 0.039 nan 8.180 nan 0.000 0.498 52 A N -0.198 122.592 122.820 -0.050 0.000 1.917 52 A HA -0.275 4.042 4.320 -0.005 0.000 0.219 52 A C 2.233 179.657 177.584 -0.266 0.000 1.182 52 A CA 2.340 54.153 52.037 -0.374 0.000 0.633 52 A CB -1.460 17.223 19.000 -0.528 0.000 0.819 52 A HN 0.351 nan 8.150 nan 0.000 0.448 53 C N -1.511 117.536 119.300 -0.421 0.000 2.446 53 C HA -0.030 4.427 4.460 -0.005 0.000 0.277 53 C C 2.730 177.423 174.990 -0.495 0.000 1.275 53 C CA 0.852 59.337 59.018 -0.888 0.000 1.727 53 C CB -1.297 25.799 27.740 -1.074 0.000 2.010 53 C HN 0.462 nan 8.230 nan 0.000 0.486 54 V N 1.121 120.919 119.914 -0.193 0.000 2.287 54 V HA -0.266 3.851 4.120 -0.005 0.000 0.248 54 V C 2.598 178.660 176.094 -0.055 0.000 1.053 54 V CA 2.050 64.318 62.300 -0.053 0.000 1.027 54 V CB -0.666 31.174 31.823 0.028 0.000 0.646 54 V HN 0.513 nan 8.190 nan 0.000 0.447 55 R N 0.032 120.490 120.500 -0.071 0.000 2.096 55 R HA -0.129 4.208 4.340 -0.005 0.000 0.235 55 R C 2.385 178.475 176.300 -0.351 0.000 1.127 55 R CA 1.498 57.489 56.100 -0.182 0.000 0.968 55 R CB -0.591 29.563 30.300 -0.244 0.000 0.861 55 R HN 0.553 nan 8.270 nan 0.000 0.440 56 A N 0.826 123.378 122.820 -0.447 0.000 1.930 56 A HA -0.107 4.210 4.320 -0.005 0.000 0.217 56 A C 2.124 179.765 177.584 0.096 0.000 1.175 56 A CA 1.126 52.998 52.037 -0.275 0.000 0.627 56 A CB -0.320 18.590 19.000 -0.150 0.000 0.815 56 A HN 0.177 nan 8.150 nan 0.000 0.443 57 M N -0.563 119.110 119.600 0.123 0.000 2.229 57 M HA -0.085 4.392 4.480 -0.005 0.000 0.264 57 M C 2.508 178.952 176.300 0.241 0.000 1.063 57 M CA 1.070 56.525 55.300 0.258 0.000 1.114 57 M CB -0.445 32.280 32.600 0.208 0.000 1.387 57 M HN 0.473 nan 8.290 nan 0.000 0.420 58 A N 1.203 124.079 122.820 0.094 0.000 1.927 58 A HA -0.159 4.158 4.320 -0.005 0.000 0.220 58 A C -0.297 177.297 177.584 0.017 0.000 1.185 58 A CA 1.819 53.881 52.037 0.042 0.000 0.639 58 A CB -2.096 16.900 19.000 -0.007 0.000 0.820 58 A HN 0.342 nan 8.150 nan 0.000 0.451 59 P HA -0.103 nan 4.420 nan 0.000 0.222 59 P C 0.405 177.532 177.300 -0.288 0.000 1.147 59 P CA 0.991 63.952 63.100 -0.232 0.000 0.790 59 P CB -0.159 31.278 31.700 -0.437 0.000 0.780 60 Y N -1.690 118.617 120.300 0.011 0.000 2.457 60 Y HA 0.193 4.741 4.550 -0.003 0.000 0.263 60 Y C 1.177 177.088 175.900 0.018 0.000 1.164 60 Y CA -0.354 57.757 58.100 0.017 0.000 1.274 60 Y CB -0.239 38.237 38.460 0.026 0.000 1.097 60 Y HN -0.144 nan 8.280 nan 0.000 0.523 61 L N 1.063 122.362 121.223 0.126 0.000 2.375 61 L HA 0.224 4.561 4.340 -0.005 0.000 0.271 61 L C 0.330 177.229 176.870 0.048 0.000 1.107 61 L CA -0.711 54.180 54.840 0.084 0.000 0.806 61 L CB 0.865 42.962 42.059 0.063 0.000 1.146 61 L HN 0.091 nan 8.230 nan 0.000 0.447 62 E N 2.240 122.469 120.200 0.050 0.000 2.349 62 E HA 0.252 4.599 4.350 -0.005 0.000 0.262 62 E C -2.236 174.380 176.600 0.027 0.000 1.088 62 E CA -1.837 54.586 56.400 0.039 0.000 0.899 62 E CB 0.310 30.043 29.700 0.054 0.000 1.044 62 E HN 0.275 nan 8.360 nan 0.000 0.420 63 P HA 0.025 nan 4.420 nan 0.000 0.264 63 P C 0.603 177.904 177.300 0.003 0.000 1.193 63 P CA 0.941 64.046 63.100 0.008 0.000 0.763 63 P CB 0.326 32.032 31.700 0.011 0.000 0.810 64 G N 1.559 110.339 108.800 -0.035 0.000 2.176 64 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.253 64 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.253 64 G C 0.022 174.826 174.900 -0.160 0.000 0.979 64 G CA -0.291 44.743 45.100 -0.110 0.000 0.641 64 G HN 0.550 nan 8.290 nan 0.000 0.530 65 E N -0.104 120.063 120.200 -0.055 0.000 2.222 65 E HA 0.611 4.958 4.350 -0.005 0.000 0.272 65 E C 0.652 177.230 176.600 -0.036 0.000 0.982 65 E CA -0.007 56.377 56.400 -0.027 0.000 0.842 65 E CB 1.646 31.364 29.700 0.031 0.000 1.144 65 E HN 0.441 nan 8.360 nan 0.000 0.397 66 G N 0.269 109.044 108.800 -0.043 0.000 3.021 66 G HA2 0.579 4.536 3.960 -0.005 0.000 0.290 66 G HA3 0.579 4.536 3.960 -0.005 0.000 0.290 66 G C -1.177 173.690 174.900 -0.054 0.000 1.291 66 G CA -0.452 44.617 45.100 -0.052 0.000 0.834 66 G HN 0.506 nan 8.290 nan 0.000 0.564 67 S N -1.501 114.156 115.700 -0.072 0.000 2.579 67 S HA 0.779 5.246 4.470 -0.005 0.000 0.272 67 S C -1.899 172.635 174.600 -0.110 0.000 1.141 67 S CA -0.698 57.461 58.200 -0.070 0.000 0.843 67 S CB 1.962 65.162 63.200 0.001 0.000 1.122 67 S HN 0.663 nan 8.310 nan 0.000 0.468 68 L N 1.515 122.670 121.223 -0.113 0.000 2.410 68 L HA 0.707 5.044 4.340 -0.005 0.000 0.270 68 L C 0.669 177.520 176.870 -0.032 0.000 0.983 68 L CA -0.312 54.464 54.840 -0.107 0.000 0.822 68 L CB 1.475 43.403 42.059 -0.218 0.000 1.285 68 L HN 1.094 nan 8.230 nan 0.000 0.409 69 G N 0.223 109.046 108.800 0.039 0.000 2.313 69 G HA2 0.380 4.337 3.960 -0.005 0.000 0.250 69 G HA3 0.380 4.337 3.960 -0.005 0.000 0.250 69 G C 0.668 175.595 174.900 0.045 0.000 1.281 69 G CA 0.425 45.586 45.100 0.102 0.000 0.917 69 G HN 0.779 nan 8.290 nan 0.000 0.501 70 T N -1.327 113.216 114.554 -0.019 0.000 3.010 70 T HA 0.610 4.957 4.350 -0.005 0.000 0.257 70 T C 0.598 175.307 174.700 0.015 0.000 1.020 70 T CA 0.559 62.659 62.100 -0.000 0.000 0.938 70 T CB 0.513 69.371 68.868 -0.017 0.000 1.049 70 T HN 1.393 nan 8.240 nan 0.000 0.522 71 A N 0.515 123.349 122.820 0.022 0.000 2.594 71 A HA 0.750 5.067 4.320 -0.005 0.000 0.296 71 A C -2.122 175.558 177.584 0.160 0.000 1.061 71 A CA -0.823 51.251 52.037 0.063 0.000 0.689 71 A CB 1.373 20.391 19.000 0.031 0.000 1.280 71 A HN 0.385 nan 8.150 nan 0.000 0.406 72 I N 0.873 121.530 120.570 0.146 0.000 2.571 72 I HA 0.665 4.832 4.170 -0.005 0.000 0.289 72 I C -1.284 174.890 176.117 0.095 0.000 1.115 72 I CA -0.239 61.160 61.300 0.165 0.000 1.045 72 I CB 1.772 39.848 38.000 0.127 0.000 1.238 72 I HN 0.955 nan 8.210 nan 0.000 0.424 73 C N 8.898 128.253 119.300 0.091 0.000 2.789 73 C HA 0.854 5.311 4.460 -0.005 0.000 0.324 73 C C -0.978 174.047 174.990 0.060 0.000 1.042 73 C CA -0.159 58.898 59.018 0.065 0.000 1.396 73 C CB -0.459 27.317 27.740 0.059 0.000 1.870 73 C HN 0.736 nan 8.230 nan 0.000 0.470 74 V N 3.247 123.189 119.914 0.047 0.000 3.159 74 V HA 0.919 5.036 4.120 -0.005 0.000 0.308 74 V C -0.109 176.013 176.094 0.046 0.000 1.190 74 V CA -0.339 61.984 62.300 0.040 0.000 1.037 74 V CB 1.649 33.480 31.823 0.014 0.000 1.060 74 V HN 0.753 nan 8.190 nan 0.000 0.437 75 T N -1.167 113.419 114.554 0.053 0.000 2.943 75 T HA 0.622 4.969 4.350 -0.005 0.000 0.284 75 T C -0.603 174.167 174.700 0.118 0.000 1.015 75 T CA -0.285 61.863 62.100 0.079 0.000 1.042 75 T CB 1.241 70.153 68.868 0.073 0.000 1.055 75 T HN 1.117 nan 8.240 nan 0.000 0.500 76 H N 0.968 120.055 119.070 0.028 0.000 2.953 76 H HA 0.373 4.926 4.556 -0.005 0.000 0.290 76 H C 0.760 176.110 175.328 0.036 0.000 1.113 76 H CA -0.646 55.422 56.048 0.034 0.000 1.454 76 H CB 0.844 30.616 29.762 0.017 0.000 1.525 76 H HN 0.922 nan 8.280 nan 0.000 0.505 77 T N 0.919 115.616 114.554 0.238 0.000 3.022 77 T HA 0.476 4.823 4.350 -0.005 0.000 0.250 77 T C 0.556 175.309 174.700 0.088 0.000 1.060 77 T CA 0.169 62.340 62.100 0.118 0.000 1.013 77 T CB 0.634 69.561 68.868 0.098 0.000 0.982 77 T HN 0.405 nan 8.240 nan 0.000 0.508 78 A N 0.488 123.385 122.820 0.127 0.000 2.549 78 A HA 0.866 5.183 4.320 -0.005 0.000 0.297 78 A C -0.575 177.056 177.584 0.077 0.000 1.061 78 A CA -0.715 51.370 52.037 0.080 0.000 0.690 78 A CB 1.196 20.252 19.000 0.095 0.000 1.287 78 A HN 0.640 nan 8.150 nan 0.000 0.402 79 A N 0.718 123.552 122.820 0.023 0.000 2.304 79 A HA 0.774 5.091 4.320 -0.005 0.000 0.301 79 A C 0.053 177.694 177.584 0.096 0.000 1.132 79 A CA -0.214 51.840 52.037 0.028 0.000 0.819 79 A CB 0.353 19.342 19.000 -0.018 0.000 1.094 79 A HN 0.934 nan 8.150 nan 0.000 0.492 80 T N 4.600 119.245 114.554 0.153 0.000 2.847 80 T HA 0.563 4.910 4.350 -0.005 0.000 0.291 80 T C -2.765 171.990 174.700 0.093 0.000 0.998 80 T CA -0.852 61.319 62.100 0.118 0.000 0.967 80 T CB 1.509 70.455 68.868 0.131 0.000 0.954 80 T HN 0.577 nan 8.240 nan 0.000 0.441 81 P HA 0.372 nan 4.420 nan 0.000 0.276 81 P C -2.835 174.451 177.300 -0.024 0.000 1.252 81 P CA -1.999 61.114 63.100 0.023 0.000 0.802 81 P CB -0.385 31.320 31.700 0.009 0.000 1.035 82 P HA 0.085 nan 4.420 nan 0.000 0.265 82 P C 1.041 178.277 177.300 -0.107 0.000 1.187 82 P CA 1.337 64.380 63.100 -0.094 0.000 0.766 82 P CB -0.165 31.491 31.700 -0.073 0.000 0.820 83 G N 0.619 109.323 108.800 -0.160 0.000 2.307 83 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.210 83 G HA3 -0.186 3.771 3.960 -0.005 0.000 0.210 83 G C -0.343 174.469 174.900 -0.146 0.000 1.005 83 G CA -0.483 44.532 45.100 -0.141 0.000 0.634 83 G HN 0.439 nan 8.290 nan 0.000 0.496 84 L N 2.140 123.277 121.223 -0.144 0.000 2.375 84 L HA 0.607 4.944 4.340 -0.005 0.000 0.271 84 L C 0.733 177.489 176.870 -0.190 0.000 1.107 84 L CA 0.149 54.911 54.840 -0.130 0.000 0.806 84 L CB 1.407 43.414 42.059 -0.086 0.000 1.146 84 L HN 0.096 nan 8.230 nan 0.000 0.447 85 T N 2.042 116.499 114.554 -0.162 0.000 2.727 85 T HA 0.354 4.701 4.350 -0.005 0.000 0.298 85 T C -0.070 174.508 174.700 -0.204 0.000 0.942 85 T CA -0.426 61.555 62.100 -0.198 0.000 0.997 85 T CB 0.520 69.292 68.868 -0.160 0.000 0.917 85 T HN 0.215 nan 8.240 nan 0.000 0.487 86 V N 4.938 124.715 119.914 -0.229 0.000 2.455 86 V HA 0.217 4.334 4.120 -0.005 0.000 0.273 86 V C 0.777 176.738 176.094 -0.221 0.000 1.045 86 V CA -0.252 61.917 62.300 -0.218 0.000 0.976 86 V CB 0.943 32.648 31.823 -0.197 0.000 0.993 86 V HN 0.884 nan 8.190 nan 0.000 0.475 87 T N 5.345 119.677 114.554 -0.370 0.000 2.767 87 T HA 0.513 4.861 4.350 -0.005 0.000 0.284 87 T C -0.246 174.334 174.700 -0.200 0.000 0.973 87 T CA -0.264 61.646 62.100 -0.318 0.000 0.996 87 T CB 1.354 69.941 68.868 -0.468 0.000 0.927 87 T HN 0.352 nan 8.240 nan 0.000 0.456 88 V N 3.955 123.824 119.914 -0.075 0.000 2.459 88 V HA 0.515 4.632 4.120 -0.005 0.000 0.295 88 V C 0.268 176.296 176.094 -0.109 0.000 1.029 88 V CA -0.671 61.602 62.300 -0.046 0.000 0.874 88 V CB 2.044 33.880 31.823 0.023 0.000 0.985 88 V HN 0.930 nan 8.190 nan 0.000 0.438 89 T N 3.920 118.434 114.554 -0.066 0.000 2.823 89 T HA 0.737 5.084 4.350 -0.005 0.000 0.279 89 T C -0.217 174.482 174.700 -0.001 0.000 0.998 89 T CA -0.358 61.705 62.100 -0.061 0.000 0.994 89 T CB 1.637 70.499 68.868 -0.010 0.000 0.960 89 T HN 0.903 nan 8.240 nan 0.000 0.448 90 A N 2.779 125.619 122.820 0.035 0.000 2.319 90 A HA 0.669 4.986 4.320 -0.005 0.000 0.310 90 A C -0.394 177.392 177.584 0.337 0.000 1.152 90 A CA -0.719 51.410 52.037 0.153 0.000 0.783 90 A CB 0.839 19.828 19.000 -0.017 0.000 1.184 90 A HN 0.820 nan 8.150 nan 0.000 0.474 91 E N 2.803 123.219 120.200 0.360 0.000 2.158 91 E HA 0.436 4.783 4.350 -0.005 0.000 0.271 91 E C -1.200 175.533 176.600 0.223 0.000 0.911 91 E CA -0.799 55.767 56.400 0.276 0.000 0.767 91 E CB 1.122 30.904 29.700 0.138 0.000 1.120 91 E HN 0.616 nan 8.360 nan 0.000 0.405 92 L N 5.277 126.495 121.223 -0.008 0.000 2.462 92 L HA 0.103 4.440 4.340 -0.005 0.000 0.272 92 L C 0.861 177.564 176.870 -0.278 0.000 1.166 92 L CA 0.606 55.148 54.840 -0.497 0.000 0.880 92 L CB 0.414 42.094 42.059 -0.633 0.000 1.142 92 L HN 0.649 nan 8.230 nan 0.000 0.473 93 R N 1.857 122.178 120.500 -0.299 0.000 2.164 93 R HA 0.310 4.647 4.340 -0.005 0.000 0.198 93 R C -0.020 176.175 176.300 -0.174 0.000 1.028 93 R CA 0.903 56.904 56.100 -0.164 0.000 1.083 93 R CB 0.173 30.418 30.300 -0.092 0.000 1.026 93 R HN 0.826 nan 8.270 nan 0.000 0.514 94 S N -1.105 114.455 115.700 -0.234 0.000 2.588 94 S HA 0.604 5.071 4.470 -0.005 0.000 0.269 94 S C -0.989 173.474 174.600 -0.227 0.000 1.157 94 S CA -0.824 57.264 58.200 -0.187 0.000 0.824 94 S CB 2.268 65.394 63.200 -0.124 0.000 1.126 94 S HN -0.168 nan 8.310 nan 0.000 0.464 95 V N 0.777 120.588 119.914 -0.172 0.000 2.888 95 V HA 0.717 4.834 4.120 -0.005 0.000 0.309 95 V C -1.091 174.942 176.094 -0.103 0.000 1.114 95 V CA -0.498 61.708 62.300 -0.157 0.000 0.940 95 V CB 1.892 33.613 31.823 -0.170 0.000 1.021 95 V HN 1.006 nan 8.190 nan 0.000 0.426 96 E N 1.900 122.050 120.200 -0.082 0.000 2.313 96 E HA 0.512 4.859 4.350 -0.005 0.000 0.280 96 E C 0.390 176.964 176.600 -0.043 0.000 0.898 96 E CA 0.186 56.552 56.400 -0.056 0.000 0.803 96 E CB 2.087 31.758 29.700 -0.049 0.000 1.286 96 E HN 1.098 nan 8.360 nan 0.000 0.401 97 G N 3.528 112.307 108.800 -0.034 0.000 2.596 97 G HA2 -0.399 3.558 3.960 -0.005 0.000 0.304 97 G HA3 -0.399 3.558 3.960 -0.005 0.000 0.304 97 G C 0.565 175.453 174.900 -0.021 0.000 1.189 97 G CA 0.527 45.614 45.100 -0.022 0.000 0.986 97 G HN 0.583 nan 8.290 nan 0.000 0.548 98 R N 0.881 121.372 120.500 -0.014 0.000 2.393 98 R HA 0.210 4.547 4.340 -0.005 0.000 0.244 98 R C 0.795 177.086 176.300 -0.015 0.000 0.920 98 R CA -0.157 55.938 56.100 -0.008 0.000 1.076 98 R CB 0.424 30.727 30.300 0.005 0.000 1.119 98 R HN 0.299 nan 8.270 nan 0.000 0.524 99 R N 1.112 121.594 120.500 -0.029 0.000 2.474 99 R HA 0.433 4.770 4.340 -0.005 0.000 0.295 99 R C -0.822 175.435 176.300 -0.072 0.000 0.980 99 R CA -0.757 55.320 56.100 -0.039 0.000 0.934 99 R CB 1.406 31.683 30.300 -0.038 0.000 1.101 99 R HN -0.147 nan 8.270 nan 0.000 0.469 100 L N 0.467 121.645 121.223 -0.074 0.000 2.408 100 L HA 0.356 4.694 4.340 -0.005 0.000 0.268 100 L C -0.149 176.602 176.870 -0.198 0.000 0.986 100 L CA -0.256 54.475 54.840 -0.183 0.000 0.820 100 L CB 2.068 44.028 42.059 -0.165 0.000 1.303 100 L HN 0.487 nan 8.230 nan 0.000 0.411 101 S N 1.358 116.863 115.700 -0.325 0.000 2.473 101 S HA 0.769 5.236 4.470 -0.005 0.000 0.307 101 S C -1.741 172.653 174.600 -0.343 0.000 1.094 101 S CA -0.390 57.690 58.200 -0.199 0.000 1.070 101 S CB 0.549 63.683 63.200 -0.111 0.000 1.019 101 S HN 0.400 nan 8.310 nan 0.000 0.480 102 W N 2.869 124.167 121.300 -0.004 0.000 2.666 102 W HA 0.609 5.268 4.660 -0.001 0.000 0.334 102 W C -0.046 176.500 176.519 0.046 0.000 1.051 102 W CA -0.959 56.406 57.345 0.034 0.000 1.224 102 W CB 0.938 30.446 29.460 0.080 0.000 1.405 102 W HN 0.583 nan 8.180 nan 0.000 0.513 103 R N 2.313 122.963 120.500 0.251 0.000 2.221 103 R HA 0.624 4.961 4.340 -0.005 0.000 0.327 103 R C -1.135 175.279 176.300 0.191 0.000 1.033 103 R CA -0.432 55.774 56.100 0.176 0.000 0.887 103 R CB 0.436 30.800 30.300 0.106 0.000 1.057 103 R HN 0.424 nan 8.270 nan 0.000 0.455 104 V N 1.637 121.642 119.914 0.151 0.000 2.815 104 V HA 0.919 5.036 4.120 -0.005 0.000 0.314 104 V C -0.671 175.464 176.094 0.068 0.000 1.064 104 V CA -0.450 61.911 62.300 0.102 0.000 0.952 104 V CB 1.832 33.699 31.823 0.073 0.000 1.020 104 V HN 0.954 nan 8.190 nan 0.000 0.439 105 S N 1.240 116.969 115.700 0.048 0.000 2.550 105 S HA 0.964 5.431 4.470 -0.005 0.000 0.270 105 S C -0.662 173.962 174.600 0.039 0.000 1.145 105 S CA -0.235 57.994 58.200 0.049 0.000 0.852 105 S CB 1.590 64.828 63.200 0.063 0.000 1.119 105 S HN 2.380 nan 8.310 nan 0.000 0.465 106 A N 1.310 124.161 122.820 0.051 0.000 2.520 106 A HA 0.906 5.223 4.320 -0.005 0.000 0.298 106 A C -0.989 176.649 177.584 0.092 0.000 1.051 106 A CA -0.746 51.309 52.037 0.030 0.000 0.690 106 A CB 1.007 20.023 19.000 0.026 0.000 1.281 106 A HN 1.720 nan 8.150 nan 0.000 0.402 107 H N -0.686 118.399 119.070 0.025 0.000 2.895 107 H HA 0.700 5.253 4.556 -0.005 0.000 0.373 107 H C -0.912 174.422 175.328 0.010 0.000 1.174 107 H CA -0.398 55.664 56.048 0.024 0.000 1.144 107 H CB 1.520 31.289 29.762 0.012 0.000 1.793 107 H HN 0.365 nan 8.280 nan 0.000 0.551 108 D N 0.852 121.329 120.400 0.128 0.000 2.463 108 D HA 0.203 4.840 4.640 -0.005 0.000 0.224 108 D C 1.437 177.803 176.300 0.109 0.000 1.174 108 D CA 0.008 54.025 54.000 0.027 0.000 0.829 108 D CB -0.057 40.753 40.800 0.018 0.000 0.993 108 D HN 1.126 nan 8.370 nan 0.000 0.497 109 G N -0.789 108.242 108.800 0.384 0.000 2.267 109 G HA2 -0.356 3.601 3.960 -0.005 0.000 0.257 109 G HA3 -0.356 3.601 3.960 -0.005 0.000 0.257 109 G C 0.881 175.842 174.900 0.102 0.000 0.998 109 G CA 0.485 45.726 45.100 0.235 0.000 0.620 109 G HN 0.375 nan 8.290 nan 0.000 0.529 110 V N -0.110 119.861 119.914 0.094 0.000 2.854 110 V HA 0.310 4.428 4.120 -0.005 0.000 0.236 110 V C 0.626 176.744 176.094 0.041 0.000 1.157 110 V CA 1.450 63.777 62.300 0.044 0.000 1.187 110 V CB 0.357 32.200 31.823 0.034 0.000 0.949 110 V HN 0.343 nan 8.190 nan 0.000 0.488 111 D N 0.247 120.691 120.400 0.073 0.000 2.433 111 D HA 0.326 4.964 4.640 -0.005 0.000 0.236 111 D C -0.616 175.753 176.300 0.116 0.000 1.026 111 D CA -0.383 53.659 54.000 0.070 0.000 0.884 111 D CB 2.410 43.252 40.800 0.070 0.000 1.384 111 D HN 0.293 nan 8.370 nan 0.000 0.477 112 E N 1.114 121.372 120.200 0.096 0.000 2.376 112 E HA 0.097 4.445 4.350 -0.005 0.000 0.266 112 E C 0.864 177.542 176.600 0.131 0.000 1.009 112 E CA -0.080 56.399 56.400 0.131 0.000 0.902 112 E CB 0.510 30.264 29.700 0.090 0.000 0.972 112 E HN 0.517 nan 8.360 nan 0.000 0.439 113 I N 1.108 121.768 120.570 0.149 0.000 4.070 113 I HA 0.512 4.679 4.170 -0.005 0.000 0.328 113 I C 0.642 176.871 176.117 0.186 0.000 1.298 113 I CA -0.067 61.348 61.300 0.191 0.000 1.173 113 I CB 0.688 38.823 38.000 0.224 0.000 1.051 113 I HN 0.507 nan 8.210 nan 0.000 0.409 114 G N 0.939 109.803 108.800 0.106 0.000 2.328 114 G HA2 0.434 4.391 3.960 -0.005 0.000 0.299 114 G HA3 0.434 4.391 3.960 -0.005 0.000 0.299 114 G C -1.198 173.730 174.900 0.046 0.000 1.435 114 G CA 0.034 45.176 45.100 0.070 0.000 0.865 114 G HN 0.557 nan 8.290 nan 0.000 0.601 115 S N -1.373 114.353 115.700 0.043 0.000 2.636 115 S HA 1.042 5.509 4.470 -0.005 0.000 0.266 115 S C 0.109 174.738 174.600 0.048 0.000 1.147 115 S CA 0.416 58.642 58.200 0.045 0.000 0.815 115 S CB 1.485 64.718 63.200 0.054 0.000 1.119 115 S HN 2.840 nan 8.310 nan 0.000 0.470 116 G N 0.236 109.072 108.800 0.060 0.000 2.455 116 G HA2 0.522 4.479 3.960 -0.005 0.000 0.223 116 G HA3 0.522 4.479 3.960 -0.005 0.000 0.223 116 G C -0.883 174.074 174.900 0.094 0.000 1.226 116 G CA 0.237 45.377 45.100 0.068 0.000 0.948 116 G HN 1.915 nan 8.290 nan 0.000 0.478 117 T N -2.493 112.126 114.554 0.109 0.000 2.900 117 T HA 0.703 5.050 4.350 -0.005 0.000 0.295 117 T C -1.148 173.679 174.700 0.211 0.000 1.044 117 T CA -0.501 61.688 62.100 0.149 0.000 0.995 117 T CB 2.302 71.232 68.868 0.103 0.000 1.072 117 T HN 1.256 nan 8.240 nan 0.000 0.473 118 H N -0.008 119.149 119.070 0.145 0.000 2.759 118 H HA 0.626 5.179 4.556 -0.004 0.000 0.354 118 H C -1.164 174.298 175.328 0.224 0.000 1.074 118 H CA -0.560 55.573 56.048 0.141 0.000 1.226 118 H CB 1.880 31.700 29.762 0.096 0.000 1.648 118 H HN 0.858 nan 8.280 nan 0.000 0.529 119 E N 4.476 124.501 120.200 -0.292 0.000 2.212 119 E HA 0.517 4.864 4.350 -0.005 0.000 0.268 119 E C -0.819 175.548 176.600 -0.388 0.000 0.902 119 E CA -0.907 55.361 56.400 -0.218 0.000 0.779 119 E CB 1.251 30.902 29.700 -0.082 0.000 1.172 119 E HN 0.682 nan 8.360 nan 0.000 0.409 120 R N 1.209 121.615 120.500 -0.157 0.000 2.837 120 R HA 0.726 5.063 4.340 -0.005 0.000 0.271 120 R C -1.401 174.887 176.300 -0.020 0.000 0.993 120 R CA -1.006 55.041 56.100 -0.088 0.000 0.931 120 R CB 2.206 32.517 30.300 0.018 0.000 1.206 120 R HN 0.467 nan 8.270 nan 0.000 0.474 121 A N 1.452 124.258 122.820 -0.024 0.000 2.343 121 A HA 0.477 4.794 4.320 -0.005 0.000 0.308 121 A C -0.478 177.092 177.584 -0.023 0.000 1.092 121 A CA -0.658 51.367 52.037 -0.020 0.000 0.751 121 A CB 1.447 20.431 19.000 -0.026 0.000 1.203 121 A HN 0.386 nan 8.150 nan 0.000 0.452 122 V N 3.657 123.570 119.914 -0.003 0.000 2.585 122 V HA 0.276 4.393 4.120 -0.005 0.000 0.296 122 V C 0.285 176.373 176.094 -0.009 0.000 1.035 122 V CA 0.748 63.049 62.300 0.002 0.000 1.084 122 V CB 0.216 32.054 31.823 0.024 0.000 0.953 122 V HN 0.736 nan 8.190 nan 0.000 0.483 123 I N 1.556 122.108 120.570 -0.029 0.000 2.828 123 I HA 0.534 4.701 4.170 -0.005 0.000 0.302 123 I C -0.347 175.799 176.117 0.049 0.000 1.101 123 I CA -0.883 60.408 61.300 -0.015 0.000 1.031 123 I CB 2.159 40.057 38.000 -0.170 0.000 1.231 123 I HN 0.576 nan 8.210 nan 0.000 0.427 124 H N 5.438 124.527 119.070 0.030 0.000 2.705 124 H HA 0.237 4.790 4.556 -0.005 0.000 0.291 124 H C 0.126 175.509 175.328 0.091 0.000 1.085 124 H CA -0.496 55.583 56.048 0.051 0.000 1.357 124 H CB 1.455 31.250 29.762 0.055 0.000 1.419 124 H HN 0.638 nan 8.280 nan 0.000 0.462 125 L N 4.398 125.468 121.223 -0.255 0.000 1.956 125 L HA -0.219 4.118 4.340 -0.005 0.000 0.216 125 L C 2.325 179.212 176.870 0.028 0.000 1.073 125 L CA 1.550 56.343 54.840 -0.079 0.000 0.762 125 L CB -1.108 40.880 42.059 -0.118 0.000 0.889 125 L HN 0.620 nan 8.230 nan 0.000 0.433 126 E N -0.151 119.994 120.200 -0.091 0.000 2.049 126 E HA -0.221 4.126 4.350 -0.005 0.000 0.198 126 E C 2.204 178.894 176.600 0.151 0.000 1.007 126 E CA 1.061 57.492 56.400 0.052 0.000 0.809 126 E CB -0.304 29.436 29.700 0.066 0.000 0.749 126 E HN 0.281 nan 8.360 nan 0.000 0.450 127 K N -0.526 120.058 120.400 0.306 0.000 2.034 127 K HA -0.210 4.107 4.320 -0.005 0.000 0.214 127 K C 2.222 178.937 176.600 0.192 0.000 1.051 127 K CA 1.663 58.111 56.287 0.269 0.000 0.931 127 K CB -0.429 32.287 32.500 0.359 0.000 0.715 127 K HN 0.161 nan 8.250 nan 0.000 0.446 128 F N 1.688 121.695 119.950 0.095 0.000 2.134 128 F HA -0.113 4.411 4.527 -0.005 0.000 0.299 128 F C 0.699 176.518 175.800 0.031 0.000 1.097 128 F CA 1.147 59.178 58.000 0.051 0.000 1.264 128 F CB -0.279 38.744 39.000 0.038 0.000 1.001 128 F HN 0.073 nan 8.300 nan 0.000 0.479 129 N N 0.000 118.727 118.700 0.045 0.000 1.763 129 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 129 N CA 0.000 53.016 53.050 -0.057 0.000 0.885 129 N CB 0.000 38.520 38.487 0.056 0.000 1.341 129 N HN 0.000 nan 8.380 nan 0.000 0.667