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 3kuw_1_B DATA FIRST_RESID 5 DATA SEQUENCE MRVGERFTHD FVVPPHKTVR HLYPESPEFA EFPEVFASGF 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 0.000 176.088 176.300 -0.354 0.000 1.140 5 M CA 0.000 54.813 55.300 -0.812 0.000 0.988 5 M CB 0.000 32.099 32.600 -0.835 0.000 1.302 6 R N 1.352 121.707 120.500 -0.241 0.000 2.254 6 R HA 0.683 4.853 4.340 -0.282 0.000 0.318 6 R C -0.679 175.539 176.300 -0.137 0.000 1.031 6 R CA -0.792 55.228 56.100 -0.133 0.000 0.905 6 R CB 0.619 30.889 30.300 -0.050 0.000 1.050 6 R HN 0.348 nan 8.270 nan 0.000 0.456 7 V N 3.563 123.394 119.914 -0.137 0.000 2.694 7 V HA 0.164 4.115 4.120 -0.282 0.000 0.306 7 V C 1.625 177.672 176.094 -0.078 0.000 1.054 7 V CA 1.808 64.027 62.300 -0.134 0.000 1.161 7 V CB 0.761 32.512 31.823 -0.121 0.000 0.916 7 V HN 1.121 nan 8.190 nan 0.000 0.490 8 G N 2.179 110.941 108.800 -0.064 0.000 2.199 8 G HA2 -0.199 3.592 3.960 -0.282 0.000 0.254 8 G HA3 -0.199 3.592 3.960 -0.282 0.000 0.254 8 G C 0.264 175.173 174.900 0.014 0.000 0.982 8 G CA 0.584 45.673 45.100 -0.018 0.000 0.632 8 G HN 1.328 nan 8.290 nan 0.000 0.529 9 E N 0.918 121.128 120.200 0.017 0.000 2.384 9 E HA 0.600 4.781 4.350 -0.282 0.000 0.266 9 E C 0.432 177.108 176.600 0.126 0.000 1.012 9 E CA 0.349 56.789 56.400 0.067 0.000 0.901 9 E CB 0.212 29.954 29.700 0.070 0.000 0.967 9 E HN 0.717 nan 8.360 nan 0.000 0.435 10 R N 0.737 121.321 120.500 0.140 0.000 2.393 10 R HA 0.588 4.759 4.340 -0.282 0.000 0.310 10 R C -1.028 175.409 176.300 0.228 0.000 0.968 10 R CA -0.557 55.645 56.100 0.169 0.000 0.867 10 R CB 1.175 31.533 30.300 0.097 0.000 1.124 10 R HN 0.632 nan 8.270 nan 0.000 0.450 11 F N 1.823 121.836 119.950 0.105 0.000 2.508 11 F HA 0.447 4.784 4.527 -0.316 0.000 0.325 11 F C -0.234 175.596 175.800 0.050 0.000 1.090 11 F CA -0.348 57.700 58.000 0.080 0.000 0.945 11 F CB 1.851 40.906 39.000 0.092 0.000 1.156 11 F HN 0.525 nan 8.300 nan 0.000 0.463 12 T N 2.248 116.339 114.554 -0.772 0.000 2.924 12 T HA 0.428 4.609 4.350 -0.282 0.000 0.291 12 T C -1.515 172.713 174.700 -0.787 0.000 1.045 12 T CA -0.582 61.191 62.100 -0.544 0.000 1.015 12 T CB 1.593 70.290 68.868 -0.284 0.000 1.103 12 T HN 0.840 nan 8.240 nan 0.000 0.496 13 H N 1.335 120.131 119.070 -0.457 0.000 3.096 13 H HA 0.304 4.767 4.556 -0.156 0.000 0.335 13 H C -1.714 173.469 175.328 -0.242 0.000 0.990 13 H CA -0.563 55.266 56.048 -0.365 0.000 1.393 13 H CB 1.548 31.167 29.762 -0.238 0.000 1.742 13 H HN 0.714 nan 8.280 nan 0.000 0.501 14 D N 4.783 124.844 120.400 -0.564 0.000 2.192 14 D HA 0.225 4.695 4.640 -0.282 0.000 0.246 14 D C -0.825 175.251 176.300 -0.373 0.000 1.042 14 D CA -0.216 53.564 54.000 -0.367 0.000 0.847 14 D CB 2.085 42.738 40.800 -0.245 0.000 1.186 14 D HN 0.319 nan 8.370 nan 0.000 0.461 15 F N 1.803 121.510 119.950 -0.405 0.000 2.653 15 F HA 0.211 4.527 4.527 -0.352 0.000 0.327 15 F C -1.174 174.468 175.800 -0.264 0.000 1.195 15 F CA -0.803 56.993 58.000 -0.339 0.000 0.993 15 F CB 1.192 40.011 39.000 -0.301 0.000 1.259 15 F HN 0.025 nan 8.300 nan 0.000 0.478 16 V N 6.665 126.166 119.914 -0.688 0.000 2.446 16 V HA 0.129 4.080 4.120 -0.282 0.000 0.276 16 V C 0.111 175.608 176.094 -0.996 0.000 1.030 16 V CA -0.451 61.467 62.300 -0.636 0.000 1.033 16 V CB 0.729 32.296 31.823 -0.427 0.000 0.993 16 V HN 0.521 nan 8.190 nan 0.000 0.477 17 V N 9.685 129.169 119.914 -0.717 0.000 2.479 17 V HA 0.173 4.123 4.120 -0.282 0.000 0.281 17 V C -1.442 174.347 176.094 -0.509 0.000 1.031 17 V CA -0.839 61.062 62.300 -0.665 0.000 1.038 17 V CB 0.804 32.301 31.823 -0.543 0.000 0.981 17 V HN 0.779 nan 8.190 nan 0.000 0.478 18 P HA 0.371 nan 4.420 nan 0.000 0.280 18 P C -2.395 174.682 177.300 -0.372 0.000 1.272 18 P CA -2.125 60.712 63.100 -0.437 0.000 0.819 18 P CB 0.950 32.285 31.700 -0.609 0.000 1.122 19 P HA -0.177 nan 4.420 nan 0.000 0.217 19 P C 1.210 178.316 177.300 -0.324 0.000 1.148 19 P CA 1.659 64.667 63.100 -0.152 0.000 0.828 19 P CB -0.617 31.063 31.700 -0.034 0.000 0.783 20 H N -1.802 116.996 119.070 -0.455 0.000 2.547 20 H HA 0.218 4.604 4.556 -0.283 0.000 0.274 20 H C 0.442 175.424 175.328 -0.576 0.000 1.024 20 H CA 0.384 55.894 56.048 -0.896 0.000 1.155 20 H CB -0.234 29.244 29.762 -0.474 0.000 1.344 20 H HN 0.085 nan 8.280 nan 0.000 0.598 21 K N 1.840 121.945 120.400 -0.492 0.000 2.514 21 K HA 0.113 4.263 4.320 -0.282 0.000 0.207 21 K C 0.570 177.216 176.600 0.077 0.000 1.035 21 K CA 0.078 56.033 56.287 -0.554 0.000 1.113 21 K CB 1.040 33.337 32.500 -0.339 0.000 0.846 21 K HN 0.420 nan 8.250 nan 0.000 0.491 22 T N -2.992 111.695 114.554 0.223 0.000 2.810 22 T HA 0.191 4.372 4.350 -0.282 0.000 0.277 22 T C 1.748 176.680 174.700 0.387 0.000 0.973 22 T CA -0.700 61.600 62.100 0.333 0.000 0.949 22 T CB 1.101 70.147 68.868 0.297 0.000 1.075 22 T HN -0.200 nan 8.240 nan 0.000 0.537 23 V N 1.820 121.857 119.914 0.204 0.000 2.332 23 V HA -0.205 3.746 4.120 -0.282 0.000 0.248 23 V C 3.028 179.145 176.094 0.037 0.000 1.055 23 V CA 2.390 64.663 62.300 -0.045 0.000 1.038 23 V CB -1.177 30.483 31.823 -0.272 0.000 0.651 23 V HN 0.951 nan 8.190 nan 0.000 0.450 24 R N -0.508 120.077 120.500 0.142 0.000 2.189 24 R HA -0.157 4.014 4.340 -0.282 0.000 0.223 24 R C 1.947 178.292 176.300 0.075 0.000 1.092 24 R CA 1.703 57.875 56.100 0.120 0.000 0.989 24 R CB -0.696 29.641 30.300 0.061 0.000 0.876 24 R HN 0.571 nan 8.270 nan 0.000 0.457 25 H N 0.172 119.390 119.070 0.245 0.000 2.512 25 H HA 0.020 4.409 4.556 -0.278 0.000 0.279 25 H C 1.874 177.388 175.328 0.310 0.000 0.999 25 H CA 0.786 57.007 56.048 0.287 0.000 1.283 25 H CB 0.324 30.281 29.762 0.325 0.000 1.421 25 H HN 0.151 nan 8.280 nan 0.000 0.554 26 L N -0.007 121.424 121.223 0.345 0.000 2.056 26 L HA -0.124 4.047 4.340 -0.282 0.000 0.207 26 L C 0.062 176.865 176.870 -0.113 0.000 1.078 26 L CA 1.643 56.445 54.840 -0.063 0.000 0.749 26 L CB -0.092 41.813 42.059 -0.256 0.000 0.901 26 L HN 0.057 nan 8.230 nan 0.000 0.433 27 Y N -1.045 119.360 120.300 0.175 0.000 2.787 27 Y HA 0.315 4.696 4.550 -0.281 0.000 0.352 27 Y C -1.779 174.167 175.900 0.076 0.000 1.027 27 Y CA -1.858 56.307 58.100 0.109 0.000 1.219 27 Y CB 0.695 39.178 38.460 0.039 0.000 1.110 27 Y HN 0.072 nan 8.280 nan 0.000 0.614 28 P HA -0.159 nan 4.420 nan 0.000 0.225 28 P C 1.087 178.427 177.300 0.067 0.000 1.148 28 P CA 1.185 64.326 63.100 0.067 0.000 0.779 28 P CB 0.402 32.119 31.700 0.029 0.000 0.780 29 E N -0.498 119.754 120.200 0.088 0.000 2.511 29 E HA -0.001 4.180 4.350 -0.282 0.000 0.196 29 E C 0.292 176.903 176.600 0.018 0.000 1.066 29 E CA 0.286 56.723 56.400 0.062 0.000 0.871 29 E CB -0.553 29.188 29.700 0.069 0.000 0.863 29 E HN 0.082 nan 8.360 nan 0.000 0.520 30 S N 1.922 117.622 115.700 0.000 0.000 2.422 30 S HA 0.335 4.636 4.470 -0.282 0.000 0.308 30 S C -1.918 172.642 174.600 -0.066 0.000 1.097 30 S CA -1.621 56.486 58.200 -0.154 0.000 1.099 30 S CB 1.577 64.473 63.200 -0.507 0.000 0.976 30 S HN -0.215 nan 8.310 nan 0.000 0.471 31 P HA -0.003 nan 4.420 nan 0.000 0.219 31 P C 0.889 178.225 177.300 0.060 0.000 1.150 31 P CA 0.857 63.965 63.100 0.013 0.000 0.814 31 P CB 0.182 31.884 31.700 0.003 0.000 0.787 32 E N -0.536 119.676 120.200 0.020 0.000 2.058 32 E HA -0.139 4.041 4.350 -0.282 0.000 0.194 32 E C 1.823 178.665 176.600 0.404 0.000 0.997 32 E CA 1.269 57.766 56.400 0.161 0.000 0.801 32 E CB -1.055 28.686 29.700 0.068 0.000 0.746 32 E HN 0.342 nan 8.360 nan 0.000 0.450 33 F N -0.067 119.893 119.950 0.018 0.000 2.502 33 F HA -0.031 4.328 4.527 -0.280 0.000 0.298 33 F C 2.191 178.050 175.800 0.099 0.000 1.111 33 F CA -0.074 57.849 58.000 -0.128 0.000 1.445 33 F CB 0.003 38.871 39.000 -0.220 0.000 1.081 33 F HN 0.089 nan 8.300 nan 0.000 0.558 34 A N 0.187 123.179 122.820 0.287 0.000 2.019 34 A HA -0.157 3.994 4.320 -0.282 0.000 0.219 34 A C 1.861 179.567 177.584 0.203 0.000 1.164 34 A CA 1.337 53.487 52.037 0.189 0.000 0.644 34 A CB -0.312 18.759 19.000 0.118 0.000 0.805 34 A HN 0.269 nan 8.150 nan 0.000 0.449 35 E N -1.252 119.107 120.200 0.266 0.000 2.474 35 E HA 0.154 4.335 4.350 -0.282 0.000 0.195 35 E C -0.373 176.365 176.600 0.229 0.000 1.039 35 E CA -0.353 56.169 56.400 0.204 0.000 0.881 35 E CB -0.089 29.701 29.700 0.149 0.000 0.970 35 E HN 0.641 nan 8.360 nan 0.000 0.486 36 F N 2.789 122.792 119.950 0.089 0.000 2.545 36 F HA 0.061 4.418 4.527 -0.282 0.000 0.348 36 F C -1.294 174.534 175.800 0.047 0.000 1.163 36 F CA -1.728 56.307 58.000 0.059 0.000 1.331 36 F CB 0.006 39.023 39.000 0.029 0.000 1.138 36 F HN -0.129 nan 8.300 nan 0.000 0.602 37 P HA -0.076 nan 4.420 nan 0.000 0.267 37 P C -0.803 176.587 177.300 0.150 0.000 1.201 37 P CA 0.147 63.304 63.100 0.096 0.000 0.775 37 P CB 0.421 32.148 31.700 0.045 0.000 0.854 38 E N 1.252 121.524 120.200 0.120 0.000 1.892 38 E HA 0.224 4.405 4.350 -0.282 0.000 0.271 38 E C -0.188 176.492 176.600 0.133 0.000 1.146 38 E CA -0.107 56.376 56.400 0.138 0.000 1.096 38 E CB -0.054 29.713 29.700 0.112 0.000 1.155 38 E HN 0.245 nan 8.360 nan 0.000 0.458 39 V N -1.102 118.914 119.914 0.169 0.000 3.007 39 V HA 0.478 4.429 4.120 -0.282 0.000 0.311 39 V C -0.193 176.068 176.094 0.279 0.000 1.120 39 V CA -1.380 61.032 62.300 0.186 0.000 0.980 39 V CB 1.750 33.658 31.823 0.141 0.000 1.033 39 V HN 0.321 nan 8.190 nan 0.000 0.429 40 F N 3.129 123.154 119.950 0.126 0.000 2.590 40 F HA 0.530 4.888 4.527 -0.282 0.000 0.389 40 F C 1.060 177.013 175.800 0.254 0.000 1.049 40 F CA 0.303 58.408 58.000 0.175 0.000 1.199 40 F CB 0.352 39.448 39.000 0.160 0.000 1.058 40 F HN 1.022 nan 8.300 nan 0.000 0.556 41 A N 5.037 127.883 122.820 0.043 0.000 2.440 41 A HA 0.183 4.334 4.320 -0.282 0.000 0.251 41 A C 1.184 178.630 177.584 -0.230 0.000 1.089 41 A CA 0.112 52.114 52.037 -0.058 0.000 0.779 41 A CB 0.457 19.425 19.000 -0.053 0.000 1.022 41 A HN 0.982 nan 8.150 nan 0.000 0.492 42 S N 2.480 118.146 115.700 -0.058 0.000 2.389 42 S HA -0.215 4.086 4.470 -0.282 0.000 0.231 42 S C 2.105 176.561 174.600 -0.240 0.000 1.052 42 S CA 2.100 60.220 58.200 -0.134 0.000 1.053 42 S CB -0.462 62.771 63.200 0.054 0.000 0.886 42 S HN 1.080 nan 8.310 nan 0.000 0.456 43 G N 0.152 108.810 108.800 -0.238 0.000 2.422 43 G HA2 -0.146 3.645 3.960 -0.282 0.000 0.218 43 G HA3 -0.146 3.645 3.960 -0.282 0.000 0.218 43 G C 1.067 175.788 174.900 -0.298 0.000 1.146 43 G CA 0.551 45.493 45.100 -0.263 0.000 0.769 43 G HN 0.478 nan 8.290 nan 0.000 0.547 44 F N 0.096 119.850 119.950 -0.328 0.000 2.259 44 F HA 0.171 4.530 4.527 -0.280 0.000 0.298 44 F C 2.661 178.177 175.800 -0.472 0.000 1.088 44 F CA 1.072 58.841 58.000 -0.385 0.000 1.358 44 F CB -0.307 38.429 39.000 -0.439 0.000 1.040 44 F HN 0.104 nan 8.300 nan 0.000 0.505 45 M N -0.461 118.819 119.600 -0.535 0.000 2.132 45 M HA -0.161 4.150 4.480 -0.282 0.000 0.263 45 M C 1.992 178.213 176.300 -0.133 0.000 1.065 45 M CA 1.490 56.623 55.300 -0.279 0.000 1.122 45 M CB -0.236 32.131 32.600 -0.388 0.000 1.365 45 M HN -0.016 nan 8.290 nan 0.000 0.411 46 V N 0.667 120.474 119.914 -0.178 0.000 2.287 46 V HA -0.235 3.716 4.120 -0.282 0.000 0.248 46 V C 2.629 178.641 176.094 -0.136 0.000 1.053 46 V CA 2.220 64.424 62.300 -0.159 0.000 1.027 46 V CB -1.769 29.969 31.823 -0.143 0.000 0.646 46 V HN 0.743 nan 8.190 nan 0.000 0.447 47 G N -0.518 108.236 108.800 -0.077 0.000 2.422 47 G HA2 -0.250 3.541 3.960 -0.282 0.000 0.218 47 G HA3 -0.250 3.541 3.960 -0.282 0.000 0.218 47 G C 1.573 176.498 174.900 0.042 0.000 1.146 47 G CA 1.085 46.170 45.100 -0.024 0.000 0.769 47 G HN 0.431 nan 8.290 nan 0.000 0.547 48 L N 0.287 121.566 121.223 0.093 0.000 2.046 48 L HA 0.119 4.290 4.340 -0.282 0.000 0.208 48 L C 2.879 179.758 176.870 0.015 0.000 1.077 48 L CA 1.581 56.509 54.840 0.147 0.000 0.747 48 L CB -0.348 41.848 42.059 0.229 0.000 0.896 48 L HN 0.231 nan 8.230 nan 0.000 0.432 49 M N -1.035 118.530 119.600 -0.058 0.000 2.117 49 M HA -0.224 4.087 4.480 -0.282 0.000 0.262 49 M C 2.118 178.262 176.300 -0.260 0.000 1.065 49 M CA 1.838 57.044 55.300 -0.155 0.000 1.114 49 M CB -0.393 32.090 32.600 -0.194 0.000 1.361 49 M HN 0.288 nan 8.290 nan 0.000 0.408 50 E N -0.634 119.396 120.200 -0.283 0.000 2.051 50 E HA -0.253 3.928 4.350 -0.282 0.000 0.192 50 E C 1.729 178.279 176.600 -0.083 0.000 0.991 50 E CA 1.366 57.637 56.400 -0.216 0.000 0.799 50 E CB -0.350 29.268 29.700 -0.137 0.000 0.748 50 E HN 0.585 nan 8.360 nan 0.000 0.449 51 W N 1.840 122.977 121.300 -0.272 0.000 2.318 51 W HA -0.215 4.421 4.660 -0.039 0.000 0.313 51 W C 2.347 178.604 176.519 -0.437 0.000 1.221 51 W CA 1.880 59.035 57.345 -0.317 0.000 1.266 51 W CB -0.845 28.425 29.460 -0.317 0.000 1.150 51 W HN 0.040 nan 8.180 nan 0.000 0.496 52 A N -0.253 122.324 122.820 -0.406 0.000 1.908 52 A HA -0.262 3.889 4.320 -0.282 0.000 0.218 52 A C 2.203 179.608 177.584 -0.297 0.000 1.181 52 A CA 2.289 54.108 52.037 -0.362 0.000 0.627 52 A CB -1.469 17.423 19.000 -0.179 0.000 0.818 52 A HN 0.361 nan 8.150 nan 0.000 0.445 53 C N -1.385 117.647 119.300 -0.446 0.000 2.446 53 C HA -0.031 4.259 4.460 -0.282 0.000 0.277 53 C C 2.708 177.433 174.990 -0.442 0.000 1.275 53 C CA 0.817 59.339 59.018 -0.826 0.000 1.727 53 C CB -1.319 25.687 27.740 -1.222 0.000 2.010 53 C HN 0.458 nan 8.230 nan 0.000 0.486 54 V N 1.133 120.919 119.914 -0.214 0.000 2.287 54 V HA -0.268 3.683 4.120 -0.282 0.000 0.248 54 V C 2.638 178.681 176.094 -0.084 0.000 1.053 54 V CA 1.996 64.249 62.300 -0.077 0.000 1.027 54 V CB -0.661 31.163 31.823 0.002 0.000 0.646 54 V HN 0.516 nan 8.190 nan 0.000 0.447 55 R N -0.131 120.290 120.500 -0.130 0.000 2.081 55 R HA -0.134 4.037 4.340 -0.282 0.000 0.235 55 R C 2.422 178.444 176.300 -0.465 0.000 1.131 55 R CA 1.488 57.462 56.100 -0.209 0.000 0.960 55 R CB -0.586 29.630 30.300 -0.141 0.000 0.856 55 R HN 0.558 nan 8.270 nan 0.000 0.436 56 A N 0.926 123.339 122.820 -0.679 0.000 1.873 56 A HA -0.130 4.021 4.320 -0.282 0.000 0.215 56 A C 2.119 179.684 177.584 -0.031 0.000 1.186 56 A CA 1.233 52.934 52.037 -0.559 0.000 0.616 56 A CB -0.353 18.430 19.000 -0.363 0.000 0.823 56 A HN 0.185 nan 8.150 nan 0.000 0.442 57 M N -0.536 119.103 119.600 0.065 0.000 2.394 57 M HA -0.055 4.256 4.480 -0.282 0.000 0.264 57 M C 2.364 178.794 176.300 0.217 0.000 1.073 57 M CA 0.791 56.221 55.300 0.216 0.000 1.111 57 M CB -0.301 32.410 32.600 0.185 0.000 1.401 57 M HN 0.513 nan 8.290 nan 0.000 0.448 58 A N 1.485 124.359 122.820 0.090 0.000 1.892 58 A HA -0.127 4.024 4.320 -0.282 0.000 0.218 58 A C -0.392 177.204 177.584 0.020 0.000 1.188 58 A CA 1.600 53.664 52.037 0.045 0.000 0.631 58 A CB -1.954 17.050 19.000 0.007 0.000 0.822 58 A HN 0.367 nan 8.150 nan 0.000 0.447 59 P HA 0.028 nan 4.420 nan 0.000 0.249 59 P C -0.077 176.981 177.300 -0.402 0.000 1.229 59 P CA 0.651 63.605 63.100 -0.244 0.000 0.788 59 P CB -0.224 31.268 31.700 -0.346 0.000 1.072 60 Y N -0.894 119.405 120.300 -0.002 0.000 2.485 60 Y HA 0.268 4.645 4.550 -0.288 0.000 0.260 60 Y C 1.319 177.216 175.900 -0.005 0.000 1.173 60 Y CA -0.442 57.657 58.100 -0.002 0.000 1.252 60 Y CB 0.092 38.553 38.460 0.002 0.000 1.123 60 Y HN -0.176 nan 8.280 nan 0.000 0.524 61 L N 0.950 122.234 121.223 0.101 0.000 2.379 61 L HA 0.268 4.439 4.340 -0.282 0.000 0.269 61 L C 0.308 177.186 176.870 0.012 0.000 1.084 61 L CA -0.762 54.110 54.840 0.053 0.000 0.802 61 L CB 0.951 43.034 42.059 0.040 0.000 1.175 61 L HN 0.092 nan 8.230 nan 0.000 0.448 62 E N 1.586 121.783 120.200 -0.004 0.000 2.345 62 E HA 0.319 4.500 4.350 -0.282 0.000 0.259 62 E C -2.212 174.363 176.600 -0.041 0.000 1.117 62 E CA -1.976 54.409 56.400 -0.026 0.000 0.913 62 E CB 0.141 29.819 29.700 -0.036 0.000 1.057 62 E HN 0.286 nan 8.360 nan 0.000 0.432 63 P HA 0.134 nan 4.420 nan 0.000 0.268 63 P C 0.609 177.864 177.300 -0.075 0.000 1.205 63 P CA 0.715 63.789 63.100 -0.044 0.000 0.771 63 P CB 0.497 32.176 31.700 -0.035 0.000 0.858 64 G N 1.289 110.054 108.800 -0.059 0.000 2.213 64 G HA2 -0.210 3.581 3.960 -0.282 0.000 0.236 64 G HA3 -0.210 3.581 3.960 -0.282 0.000 0.236 64 G C 0.066 174.920 174.900 -0.077 0.000 0.991 64 G CA -0.288 44.761 45.100 -0.084 0.000 0.629 64 G HN 0.552 nan 8.290 nan 0.000 0.517 65 E N 0.163 120.324 120.200 -0.064 0.000 2.283 65 E HA 0.584 4.765 4.350 -0.282 0.000 0.271 65 E C 0.759 177.358 176.600 -0.001 0.000 1.031 65 E CA 0.078 56.461 56.400 -0.028 0.000 0.868 65 E CB 1.495 31.177 29.700 -0.029 0.000 1.094 65 E HN 0.457 nan 8.360 nan 0.000 0.401 66 G N 0.274 109.073 108.800 -0.001 0.000 3.085 66 G HA2 0.597 4.387 3.960 -0.282 0.000 0.264 66 G HA3 0.597 4.387 3.960 -0.282 0.000 0.264 66 G C -1.067 173.811 174.900 -0.036 0.000 1.206 66 G CA -0.311 44.779 45.100 -0.016 0.000 0.809 66 G HN 0.549 nan 8.290 nan 0.000 0.592 67 S N -1.649 114.013 115.700 -0.063 0.000 2.625 67 S HA 0.781 5.082 4.470 -0.282 0.000 0.271 67 S C -1.484 173.042 174.600 -0.123 0.000 1.161 67 S CA -0.763 57.391 58.200 -0.077 0.000 0.820 67 S CB 1.608 64.799 63.200 -0.014 0.000 1.137 67 S HN 0.659 nan 8.310 nan 0.000 0.470 68 L N 0.792 121.940 121.223 -0.126 0.000 2.370 68 L HA 0.729 4.900 4.340 -0.282 0.000 0.266 68 L C 0.544 177.388 176.870 -0.043 0.000 1.002 68 L CA -0.961 53.806 54.840 -0.122 0.000 0.818 68 L CB 2.232 44.169 42.059 -0.204 0.000 1.325 68 L HN 1.047 nan 8.230 nan 0.000 0.418 69 G N -0.499 108.315 108.800 0.023 0.000 2.364 69 G HA2 0.371 4.162 3.960 -0.282 0.000 0.267 69 G HA3 0.371 4.162 3.960 -0.282 0.000 0.267 69 G C 0.694 175.623 174.900 0.049 0.000 1.233 69 G CA 0.175 45.339 45.100 0.108 0.000 0.885 69 G HN 0.751 nan 8.290 nan 0.000 0.490 70 T N -1.334 113.216 114.554 -0.007 0.000 3.001 70 T HA 0.599 4.780 4.350 -0.282 0.000 0.251 70 T C 0.680 175.399 174.700 0.032 0.000 1.040 70 T CA 0.666 62.770 62.100 0.007 0.000 0.985 70 T CB 0.424 69.282 68.868 -0.016 0.000 1.011 70 T HN 1.415 nan 8.240 nan 0.000 0.509 71 A N 0.270 123.126 122.820 0.059 0.000 2.599 71 A HA 0.762 4.913 4.320 -0.282 0.000 0.294 71 A C -2.003 175.703 177.584 0.204 0.000 1.055 71 A CA -0.880 51.214 52.037 0.095 0.000 0.683 71 A CB 1.125 20.158 19.000 0.055 0.000 1.278 71 A HN 0.483 nan 8.150 nan 0.000 0.412 72 I N 0.143 120.810 120.570 0.162 0.000 2.752 72 I HA 0.701 4.702 4.170 -0.282 0.000 0.295 72 I C -1.406 174.767 176.117 0.093 0.000 1.219 72 I CA -0.282 61.119 61.300 0.168 0.000 1.030 72 I CB 2.090 40.146 38.000 0.093 0.000 1.259 72 I HN 0.981 nan 8.210 nan 0.000 0.423 73 C N 8.379 127.732 119.300 0.087 0.000 2.919 73 C HA 0.794 5.085 4.460 -0.282 0.000 0.337 73 C C -1.207 173.818 174.990 0.058 0.000 1.039 73 C CA -0.206 58.850 59.018 0.064 0.000 1.373 73 C CB -0.328 27.450 27.740 0.063 0.000 1.843 73 C HN 0.666 nan 8.230 nan 0.000 0.493 74 V N 3.135 123.076 119.914 0.045 0.000 3.049 74 V HA 0.880 4.831 4.120 -0.282 0.000 0.309 74 V C 0.028 176.153 176.094 0.053 0.000 1.148 74 V CA -0.321 62.005 62.300 0.044 0.000 0.990 74 V CB 1.506 33.341 31.823 0.021 0.000 1.039 74 V HN 0.766 nan 8.190 nan 0.000 0.430 75 T N -0.672 113.922 114.554 0.066 0.000 2.899 75 T HA 0.523 4.704 4.350 -0.282 0.000 0.284 75 T C -0.333 174.452 174.700 0.143 0.000 1.004 75 T CA -0.192 61.962 62.100 0.090 0.000 1.043 75 T CB 0.852 69.769 68.868 0.081 0.000 1.013 75 T HN 1.125 nan 8.240 nan 0.000 0.518 76 H N 0.687 119.776 119.070 0.033 0.000 2.991 76 H HA 0.356 4.744 4.556 -0.280 0.000 0.304 76 H C 0.593 175.942 175.328 0.036 0.000 1.040 76 H CA -0.635 55.435 56.048 0.038 0.000 1.410 76 H CB 1.004 30.784 29.762 0.030 0.000 1.529 76 H HN 0.930 nan 8.280 nan 0.000 0.509 77 T N 1.161 115.801 114.554 0.143 0.000 3.023 77 T HA 0.517 4.698 4.350 -0.282 0.000 0.253 77 T C 0.453 175.155 174.700 0.004 0.000 1.038 77 T CA 0.176 62.306 62.100 0.050 0.000 0.962 77 T CB 0.611 69.514 68.868 0.059 0.000 1.018 77 T HN 0.443 nan 8.240 nan 0.000 0.521 78 A N 0.312 123.130 122.820 -0.002 0.000 2.604 78 A HA 0.864 5.015 4.320 -0.282 0.000 0.295 78 A C -0.878 176.682 177.584 -0.039 0.000 1.067 78 A CA -0.668 51.352 52.037 -0.027 0.000 0.683 78 A CB 0.980 19.971 19.000 -0.014 0.000 1.281 78 A HN 0.706 nan 8.150 nan 0.000 0.407 79 A N 0.306 123.103 122.820 -0.039 0.000 2.294 79 A HA 0.896 5.047 4.320 -0.282 0.000 0.330 79 A C -0.136 177.482 177.584 0.056 0.000 1.133 79 A CA -0.414 51.619 52.037 -0.007 0.000 0.836 79 A CB 0.911 19.895 19.000 -0.026 0.000 1.190 79 A HN 1.079 nan 8.150 nan 0.000 0.492 80 T N 3.518 118.147 114.554 0.125 0.000 2.890 80 T HA 0.575 4.756 4.350 -0.282 0.000 0.295 80 T C -2.898 171.847 174.700 0.075 0.000 0.993 80 T CA -0.827 61.324 62.100 0.085 0.000 0.979 80 T CB 1.578 70.499 68.868 0.088 0.000 0.967 80 T HN 0.551 nan 8.240 nan 0.000 0.441 81 P HA 0.380 nan 4.420 nan 0.000 0.277 81 P C -2.803 174.470 177.300 -0.045 0.000 1.240 81 P CA -1.970 61.136 63.100 0.009 0.000 0.798 81 P CB -0.382 31.317 31.700 -0.001 0.000 0.979 82 P HA 0.054 nan 4.420 nan 0.000 0.266 82 P C 1.086 178.312 177.300 -0.124 0.000 1.193 82 P CA 1.526 64.557 63.100 -0.114 0.000 0.770 82 P CB -0.152 31.497 31.700 -0.085 0.000 0.836 83 G N 0.528 109.223 108.800 -0.176 0.000 2.279 83 G HA2 -0.190 3.601 3.960 -0.282 0.000 0.223 83 G HA3 -0.190 3.601 3.960 -0.282 0.000 0.223 83 G C -0.211 174.593 174.900 -0.159 0.000 1.015 83 G CA -0.485 44.523 45.100 -0.153 0.000 0.621 83 G HN 0.445 nan 8.290 nan 0.000 0.506 84 L N 2.065 123.191 121.223 -0.162 0.000 2.453 84 L HA 0.569 4.740 4.340 -0.282 0.000 0.261 84 L C 0.892 177.635 176.870 -0.211 0.000 1.179 84 L CA 0.229 54.976 54.840 -0.155 0.000 0.813 84 L CB 0.867 42.853 42.059 -0.121 0.000 1.110 84 L HN 0.155 nan 8.230 nan 0.000 0.466 85 T N 2.047 116.502 114.554 -0.165 0.000 2.733 85 T HA 0.386 4.566 4.350 -0.282 0.000 0.294 85 T C -0.034 174.590 174.700 -0.127 0.000 0.956 85 T CA -0.405 61.590 62.100 -0.175 0.000 0.987 85 T CB 0.658 69.441 68.868 -0.141 0.000 0.920 85 T HN 0.229 nan 8.240 nan 0.000 0.470 86 V N 4.847 124.673 119.914 -0.146 0.000 2.432 86 V HA 0.266 4.217 4.120 -0.282 0.000 0.271 86 V C 0.648 176.726 176.094 -0.028 0.000 1.046 86 V CA -0.362 61.895 62.300 -0.071 0.000 0.945 86 V CB 1.063 32.816 31.823 -0.116 0.000 0.992 86 V HN 0.903 nan 8.190 nan 0.000 0.471 87 T N 5.246 119.801 114.554 0.002 0.000 2.756 87 T HA 0.444 4.625 4.350 -0.282 0.000 0.290 87 T C -0.160 174.556 174.700 0.027 0.000 0.985 87 T CA -0.277 61.809 62.100 -0.023 0.000 0.955 87 T CB 1.303 70.144 68.868 -0.046 0.000 0.930 87 T HN 0.337 nan 8.240 nan 0.000 0.451 88 V N 4.384 124.319 119.914 0.034 0.000 2.465 88 V HA 0.375 4.326 4.120 -0.282 0.000 0.279 88 V C 0.554 176.664 176.094 0.026 0.000 1.045 88 V CA -0.548 61.785 62.300 0.055 0.000 0.938 88 V CB 1.467 33.336 31.823 0.078 0.000 0.986 88 V HN 0.911 nan 8.190 nan 0.000 0.467 89 T N 4.611 119.189 114.554 0.040 0.000 2.771 89 T HA 0.689 4.870 4.350 -0.282 0.000 0.281 89 T C -0.024 174.738 174.700 0.104 0.000 0.982 89 T CA -0.265 61.864 62.100 0.047 0.000 0.978 89 T CB 1.405 70.296 68.868 0.038 0.000 0.930 89 T HN 0.900 nan 8.240 nan 0.000 0.447 90 A N 3.151 126.070 122.820 0.165 0.000 2.331 90 A HA 0.705 4.856 4.320 -0.282 0.000 0.320 90 A C -0.379 177.422 177.584 0.362 0.000 1.138 90 A CA -0.748 51.427 52.037 0.230 0.000 0.790 90 A CB 1.016 20.075 19.000 0.098 0.000 1.206 90 A HN 0.801 nan 8.150 nan 0.000 0.470 91 E N 2.261 122.689 120.200 0.380 0.000 2.199 91 E HA 0.447 4.628 4.350 -0.282 0.000 0.265 91 E C -1.378 175.355 176.600 0.220 0.000 0.882 91 E CA -0.751 55.815 56.400 0.277 0.000 0.759 91 E CB 1.344 31.137 29.700 0.154 0.000 1.148 91 E HN 0.657 nan 8.360 nan 0.000 0.412 92 L N 4.878 126.112 121.223 0.018 0.000 2.410 92 L HA 0.229 4.400 4.340 -0.282 0.000 0.273 92 L C 0.774 177.486 176.870 -0.263 0.000 1.152 92 L CA 0.566 55.155 54.840 -0.418 0.000 0.855 92 L CB 0.544 42.264 42.059 -0.566 0.000 1.129 92 L HN 0.659 nan 8.230 nan 0.000 0.463 93 R N 2.113 122.431 120.500 -0.304 0.000 2.123 93 R HA 0.256 4.427 4.340 -0.282 0.000 0.209 93 R C -0.170 176.009 176.300 -0.201 0.000 1.078 93 R CA 0.803 56.796 56.100 -0.177 0.000 1.028 93 R CB 0.205 30.433 30.300 -0.120 0.000 0.939 93 R HN 0.833 nan 8.270 nan 0.000 0.463 94 S N -1.127 114.400 115.700 -0.288 0.000 2.597 94 S HA 0.393 4.694 4.470 -0.282 0.000 0.274 94 S C -1.164 173.267 174.600 -0.281 0.000 1.132 94 S CA -1.040 57.020 58.200 -0.233 0.000 0.835 94 S CB 2.055 65.162 63.200 -0.156 0.000 1.092 94 S HN -0.141 nan 8.310 nan 0.000 0.457 95 V N 1.230 121.016 119.914 -0.213 0.000 2.525 95 V HA 0.702 4.653 4.120 -0.282 0.000 0.299 95 V C -0.908 175.112 176.094 -0.124 0.000 1.034 95 V CA -0.320 61.866 62.300 -0.189 0.000 0.863 95 V CB 1.513 33.218 31.823 -0.196 0.000 0.999 95 V HN 0.987 nan 8.190 nan 0.000 0.423 96 E N 2.924 123.064 120.200 -0.101 0.000 2.409 96 E HA 0.576 4.757 4.350 -0.282 0.000 0.259 96 E C 0.582 177.151 176.600 -0.053 0.000 0.932 96 E CA 0.560 56.919 56.400 -0.069 0.000 0.809 96 E CB 1.606 31.270 29.700 -0.061 0.000 1.341 96 E HN 0.992 nan 8.360 nan 0.000 0.405 97 G N 3.628 112.403 108.800 -0.042 0.000 2.629 97 G HA2 -0.472 3.318 3.960 -0.282 0.000 0.313 97 G HA3 -0.472 3.318 3.960 -0.282 0.000 0.313 97 G C 1.006 175.889 174.900 -0.028 0.000 1.217 97 G CA 0.817 45.900 45.100 -0.028 0.000 0.994 97 G HN 0.634 nan 8.290 nan 0.000 0.549 98 R N 1.251 121.739 120.500 -0.020 0.000 2.275 98 R HA 0.173 4.344 4.340 -0.282 0.000 0.199 98 R C 1.444 177.729 176.300 -0.025 0.000 0.989 98 R CA 0.928 57.019 56.100 -0.016 0.000 1.016 98 R CB 0.075 30.371 30.300 -0.006 0.000 0.918 98 R HN 0.525 nan 8.270 nan 0.000 0.473 99 R N 1.269 121.745 120.500 -0.040 0.000 2.254 99 R HA 0.281 4.452 4.340 -0.282 0.000 0.318 99 R C -1.332 174.912 176.300 -0.093 0.000 1.031 99 R CA -0.538 55.530 56.100 -0.053 0.000 0.905 99 R CB 0.743 31.012 30.300 -0.050 0.000 1.050 99 R HN 0.041 nan 8.270 nan 0.000 0.456 100 L N 2.626 123.791 121.223 -0.097 0.000 2.341 100 L HA 0.424 4.595 4.340 -0.282 0.000 0.278 100 L C -0.530 176.174 176.870 -0.278 0.000 1.005 100 L CA -0.161 54.539 54.840 -0.233 0.000 0.818 100 L CB 2.235 44.193 42.059 -0.169 0.000 1.259 100 L HN 0.580 nan 8.230 nan 0.000 0.418 101 S N 1.235 116.665 115.700 -0.449 0.000 2.503 101 S HA 0.724 5.025 4.470 -0.282 0.000 0.301 101 S C -1.514 172.815 174.600 -0.451 0.000 1.087 101 S CA -0.591 57.438 58.200 -0.286 0.000 1.042 101 S CB 1.043 64.155 63.200 -0.148 0.000 1.043 101 S HN 0.425 nan 8.310 nan 0.000 0.489 102 W N 1.337 122.628 121.300 -0.015 0.000 2.915 102 W HA 0.562 5.063 4.660 -0.266 0.000 0.337 102 W C -0.041 176.507 176.519 0.048 0.000 1.102 102 W CA -0.895 56.465 57.345 0.026 0.000 1.224 102 W CB 1.226 30.727 29.460 0.068 0.000 1.416 102 W HN 0.460 nan 8.180 nan 0.000 0.503 103 R N 2.544 123.207 120.500 0.272 0.000 2.312 103 R HA 0.679 4.850 4.340 -0.282 0.000 0.311 103 R C -0.805 175.625 176.300 0.217 0.000 1.004 103 R CA -0.421 55.795 56.100 0.194 0.000 0.902 103 R CB 0.868 31.240 30.300 0.120 0.000 1.073 103 R HN 0.456 nan 8.270 nan 0.000 0.457 104 V N -0.208 119.806 119.914 0.168 0.000 3.074 104 V HA 0.823 4.774 4.120 -0.282 0.000 0.314 104 V C -0.664 175.487 176.094 0.094 0.000 1.117 104 V CA -0.764 61.612 62.300 0.127 0.000 1.014 104 V CB 2.067 33.943 31.823 0.089 0.000 1.057 104 V HN 0.723 nan 8.190 nan 0.000 0.438 105 S N 0.300 116.049 115.700 0.081 0.000 2.537 105 S HA 0.880 5.181 4.470 -0.282 0.000 0.271 105 S C -0.860 173.790 174.600 0.083 0.000 1.148 105 S CA 0.129 58.378 58.200 0.081 0.000 0.868 105 S CB 1.651 64.900 63.200 0.082 0.000 1.115 105 S HN 2.015 nan 8.310 nan 0.000 0.461 106 A N 2.349 125.229 122.820 0.099 0.000 2.449 106 A HA 0.825 4.976 4.320 -0.282 0.000 0.302 106 A C -1.382 176.297 177.584 0.159 0.000 1.048 106 A CA -0.421 51.687 52.037 0.117 0.000 0.708 106 A CB 1.377 20.444 19.000 0.111 0.000 1.274 106 A HN 0.929 nan 8.150 nan 0.000 0.410 107 H N 0.448 119.540 119.070 0.037 0.000 2.894 107 H HA 0.485 4.870 4.556 -0.285 0.000 0.367 107 H C -0.678 174.653 175.328 0.005 0.000 1.144 107 H CA -0.318 55.745 56.048 0.026 0.000 1.180 107 H CB 1.801 31.568 29.762 0.008 0.000 1.758 107 H HN 0.629 nan 8.280 nan 0.000 0.541 108 D N 2.516 122.888 120.400 -0.048 0.000 2.388 108 D HA 0.175 4.646 4.640 -0.282 0.000 0.221 108 D C 1.476 177.796 176.300 0.032 0.000 1.133 108 D CA 0.403 54.392 54.000 -0.017 0.000 0.831 108 D CB 0.222 40.986 40.800 -0.060 0.000 0.962 108 D HN 0.917 nan 8.370 nan 0.000 0.502 109 G N -0.760 108.189 108.800 0.247 0.000 2.267 109 G HA2 -0.354 3.437 3.960 -0.282 0.000 0.257 109 G HA3 -0.354 3.437 3.960 -0.282 0.000 0.257 109 G C 0.904 175.893 174.900 0.147 0.000 0.998 109 G CA 0.508 45.735 45.100 0.211 0.000 0.620 109 G HN 0.375 nan 8.290 nan 0.000 0.529 110 V N -0.203 119.706 119.914 -0.009 0.000 2.854 110 V HA 0.310 4.261 4.120 -0.282 0.000 0.236 110 V C 0.667 176.658 176.094 -0.173 0.000 1.157 110 V CA 1.432 63.706 62.300 -0.044 0.000 1.187 110 V CB 0.316 32.109 31.823 -0.050 0.000 0.949 110 V HN 0.335 nan 8.190 nan 0.000 0.488 111 D N 0.303 120.479 120.400 -0.373 0.000 2.433 111 D HA 0.376 4.847 4.640 -0.282 0.000 0.236 111 D C -0.630 175.236 176.300 -0.723 0.000 1.026 111 D CA -0.387 53.380 54.000 -0.389 0.000 0.884 111 D CB 2.494 43.195 40.800 -0.166 0.000 1.384 111 D HN 0.322 nan 8.370 nan 0.000 0.477 112 E N 0.797 120.751 120.200 -0.410 0.000 2.414 112 E HA 0.077 4.258 4.350 -0.282 0.000 0.263 112 E C 0.662 177.237 176.600 -0.041 0.000 1.000 112 E CA 0.112 56.446 56.400 -0.110 0.000 0.914 112 E CB 0.424 30.175 29.700 0.085 0.000 0.948 112 E HN 0.554 nan 8.360 nan 0.000 0.444 113 I N 1.137 121.731 120.570 0.040 0.000 4.288 113 I HA 0.558 4.559 4.170 -0.282 0.000 0.331 113 I C 0.626 176.861 176.117 0.197 0.000 1.322 113 I CA -0.023 61.357 61.300 0.132 0.000 1.149 113 I CB 0.732 38.846 38.000 0.191 0.000 1.112 113 I HN 0.498 nan 8.210 nan 0.000 0.403 114 G N 0.790 109.667 108.800 0.129 0.000 2.361 114 G HA2 0.470 4.261 3.960 -0.282 0.000 0.299 114 G HA3 0.470 4.261 3.960 -0.282 0.000 0.299 114 G C -1.293 173.656 174.900 0.082 0.000 1.544 114 G CA 0.047 45.212 45.100 0.108 0.000 0.860 114 G HN 0.515 nan 8.290 nan 0.000 0.610 115 S N -0.786 114.957 115.700 0.072 0.000 2.567 115 S HA 1.018 5.319 4.470 -0.282 0.000 0.270 115 S C 0.124 174.764 174.600 0.066 0.000 1.152 115 S CA 0.429 58.671 58.200 0.069 0.000 0.835 115 S CB 1.682 64.926 63.200 0.074 0.000 1.115 115 S HN 2.757 nan 8.310 nan 0.000 0.459 116 G N 0.712 109.556 108.800 0.074 0.000 2.564 116 G HA2 0.528 4.319 3.960 -0.282 0.000 0.139 116 G HA3 0.528 4.319 3.960 -0.282 0.000 0.139 116 G C -0.711 174.249 174.900 0.101 0.000 1.147 116 G CA 0.272 45.418 45.100 0.077 0.000 1.031 116 G HN 1.909 nan 8.290 nan 0.000 0.482 117 T N -2.417 112.205 114.554 0.113 0.000 2.906 117 T HA 0.768 4.949 4.350 -0.282 0.000 0.295 117 T C -1.050 173.785 174.700 0.225 0.000 1.061 117 T CA -0.475 61.718 62.100 0.154 0.000 1.000 117 T CB 2.342 71.277 68.868 0.113 0.000 1.103 117 T HN 0.966 nan 8.240 nan 0.000 0.486 118 H N 0.507 119.669 119.070 0.154 0.000 2.806 118 H HA 0.541 4.928 4.556 -0.282 0.000 0.367 118 H C -1.499 173.977 175.328 0.246 0.000 1.136 118 H CA -0.642 55.494 56.048 0.147 0.000 1.178 118 H CB 2.071 31.881 29.762 0.081 0.000 1.718 118 H HN 0.669 nan 8.280 nan 0.000 0.540 119 E N 2.839 122.894 120.200 -0.242 0.000 2.238 119 E HA 0.463 4.644 4.350 -0.282 0.000 0.267 119 E C -0.732 175.664 176.600 -0.340 0.000 0.887 119 E CA -0.715 55.586 56.400 -0.165 0.000 0.769 119 E CB 2.319 31.985 29.700 -0.057 0.000 1.187 119 E HN 0.472 nan 8.360 nan 0.000 0.416 120 R N 0.828 121.254 120.500 -0.124 0.000 2.867 120 R HA 0.917 5.088 4.340 -0.282 0.000 0.268 120 R C -1.274 175.010 176.300 -0.026 0.000 1.014 120 R CA -1.399 54.653 56.100 -0.080 0.000 0.946 120 R CB 2.169 32.479 30.300 0.016 0.000 1.208 120 R HN 0.483 nan 8.270 nan 0.000 0.477 121 A N 1.269 124.070 122.820 -0.033 0.000 2.374 121 A HA 0.500 4.651 4.320 -0.282 0.000 0.305 121 A C -0.507 177.054 177.584 -0.038 0.000 1.053 121 A CA -0.699 51.319 52.037 -0.031 0.000 0.726 121 A CB 1.456 20.433 19.000 -0.038 0.000 1.229 121 A HN 0.374 nan 8.150 nan 0.000 0.431 122 V N 3.518 123.421 119.914 -0.018 0.000 2.585 122 V HA 0.282 4.233 4.120 -0.282 0.000 0.296 122 V C 0.369 176.450 176.094 -0.023 0.000 1.035 122 V CA 0.622 62.914 62.300 -0.014 0.000 1.084 122 V CB -0.030 31.795 31.823 0.005 0.000 0.953 122 V HN 0.741 nan 8.190 nan 0.000 0.483 123 I N 1.027 121.577 120.570 -0.033 0.000 2.934 123 I HA 0.579 4.580 4.170 -0.282 0.000 0.306 123 I C -0.478 175.689 176.117 0.083 0.000 1.110 123 I CA -1.057 60.239 61.300 -0.007 0.000 1.019 123 I CB 2.157 40.065 38.000 -0.153 0.000 1.227 123 I HN 0.531 nan 8.210 nan 0.000 0.434 124 H N 4.820 123.907 119.070 0.028 0.000 2.782 124 H HA 0.392 4.779 4.556 -0.282 0.000 0.285 124 H C 0.248 175.625 175.328 0.083 0.000 1.093 124 H CA -0.352 55.723 56.048 0.046 0.000 1.410 124 H CB 1.371 31.164 29.762 0.052 0.000 1.439 124 H HN 0.782 nan 8.280 nan 0.000 0.469 125 L N 3.334 124.796 121.223 0.398 0.000 1.989 125 L HA -0.190 3.981 4.340 -0.282 0.000 0.211 125 L C 2.378 179.388 176.870 0.234 0.000 1.071 125 L CA 1.567 56.564 54.840 0.261 0.000 0.749 125 L CB -0.156 41.999 42.059 0.161 0.000 0.890 125 L HN 0.651 nan 8.230 nan 0.000 0.431 126 E N -0.101 120.233 120.200 0.223 0.000 2.058 126 E HA -0.297 3.884 4.350 -0.282 0.000 0.194 126 E C 2.213 178.741 176.600 -0.120 0.000 0.997 126 E CA 1.488 57.913 56.400 0.041 0.000 0.801 126 E CB 0.002 29.750 29.700 0.080 0.000 0.746 126 E HN 0.291 nan 8.360 nan 0.000 0.450 127 K N 0.155 120.320 120.400 -0.392 0.000 2.026 127 K HA -0.189 3.962 4.320 -0.282 0.000 0.208 127 K C 2.069 178.627 176.600 -0.071 0.000 1.048 127 K CA 1.308 57.411 56.287 -0.305 0.000 0.929 127 K CB -0.246 31.980 32.500 -0.457 0.000 0.713 127 K HN 0.065 nan 8.250 nan 0.000 0.439 128 F N 2.088 121.980 119.950 -0.096 0.000 2.102 128 F HA -0.207 4.152 4.527 -0.280 0.000 0.298 128 F C 2.014 177.796 175.800 -0.031 0.000 1.105 128 F CA 1.979 59.957 58.000 -0.037 0.000 1.239 128 F CB -0.559 38.441 39.000 0.000 0.000 0.991 128 F HN 0.157 nan 8.300 nan 0.000 0.474 129 N N 0.599 119.302 118.700 0.005 0.000 2.061 129 N HA -0.220 4.350 4.740 -0.282 0.000 0.193 129 N C 1.869 177.289 175.510 -0.149 0.000 1.030 129 N CA 1.863 54.867 53.050 -0.077 0.000 0.856 129 N CB -0.548 37.956 38.487 0.029 0.000 1.023 129 N HN 0.391 nan 8.380 nan 0.000 0.424 130 A N 0.285 123.034 122.820 -0.119 0.000 1.902 130 A HA -0.136 4.015 4.320 -0.282 0.000 0.217 130 A C 2.109 179.606 177.584 -0.145 0.000 1.181 130 A CA 1.493 53.464 52.037 -0.111 0.000 0.623 130 A CB -0.422 18.523 19.000 -0.091 0.000 0.818 130 A HN 0.364 nan 8.150 nan 0.000 0.443 131 K N -0.753 119.530 120.400 -0.194 0.000 2.062 131 K HA 0.002 4.153 4.320 -0.282 0.000 0.205 131 K C 1.868 178.316 176.600 -0.254 0.000 1.051 131 K CA 1.153 57.321 56.287 -0.199 0.000 0.941 131 K CB -0.323 32.058 32.500 -0.198 0.000 0.719 131 K HN 0.250 nan 8.250 nan 0.000 0.440 132 V N 1.530 121.199 119.914 -0.408 0.000 2.358 132 V HA -0.275 3.676 4.120 -0.282 0.000 0.246 132 V C 2.822 178.796 176.094 -0.201 0.000 1.047 132 V CA 2.334 64.412 62.300 -0.371 0.000 1.035 132 V CB -0.556 30.944 31.823 -0.537 0.000 0.658 132 V HN 0.408 nan 8.190 nan 0.000 0.452 133 R N -0.632 119.768 120.500 -0.168 0.000 2.159 133 R HA -0.225 3.946 4.340 -0.282 0.000 0.237 133 R C 1.894 178.144 176.300 -0.084 0.000 1.131 133 R CA 2.099 58.137 56.100 -0.103 0.000 0.982 133 R CB -1.030 29.221 30.300 -0.083 0.000 0.868 133 R HN 0.727 nan 8.270 nan 0.000 0.453 134 Q N -0.254 119.489 119.800 -0.094 0.000 2.424 134 Q HA 0.014 4.185 4.340 -0.282 0.000 0.204 134 Q C 1.881 177.843 176.000 -0.064 0.000 0.933 134 Q CA 1.161 56.922 55.803 -0.071 0.000 0.929 134 Q CB 0.432 29.128 28.738 -0.069 0.000 1.037 134 Q HN 0.815 nan 8.270 nan 0.000 0.511 135 K N -0.340 120.015 120.400 -0.075 0.000 2.393 135 K HA 0.118 4.268 4.320 -0.282 0.000 0.193 135 K C -0.070 176.502 176.600 -0.047 0.000 1.026 135 K CA 0.167 56.420 56.287 -0.057 0.000 1.064 135 K CB 0.336 32.803 32.500 -0.056 0.000 0.833 135 K HN -0.179 nan 8.250 nan 0.000 0.521 136 T N 4.770 119.293 114.554 -0.051 0.000 2.902 136 T HA 0.114 4.295 4.350 -0.282 0.000 0.301 136 T C -1.730 172.952 174.700 -0.030 0.000 1.012 136 T CA -1.059 61.017 62.100 -0.039 0.000 1.151 136 T CB 0.712 69.556 68.868 -0.040 0.000 0.946 136 T HN 0.343 nan 8.240 nan 0.000 0.542 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 137 P CB 0.000 31.691 31.700 -0.015 0.000 0.726