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 2vo4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQDEVVLLDF WPSPFGMRVR IALAEKGIKY EYKEEDLRNK SPLLLQMNPV DATA SEQUENCE HKKIPVLIHN GKPICESLIA VQYIEEVWND RNPLLPSDPY QRAQTRFWAD DATA SEQUENCE YVDKKIYDLG RKIWTSKGEE KEAAKKEFIE ALKLLEEQLG DKTYFGGDNL DATA SEQUENCE GFVDIALVPF YTWFKAYETF GTLNIESECP KFIAWAKRCL QKESVAKSLP DATA SEQUENCE DQQKVYEFIM DLRKKLGIE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.386 176.300 0.143 0.000 1.140 1 M CA 0.000 55.405 55.300 0.175 0.000 0.988 1 M CB 0.000 32.762 32.600 0.270 0.000 1.302 2 Q N 0.193 120.060 119.800 0.112 0.000 2.005 2 Q HA -0.227 4.144 4.340 0.051 0.000 0.173 2 Q C -0.638 175.438 176.000 0.126 0.000 2.929 2 Q CA 2.628 58.492 55.803 0.101 0.000 0.200 2 Q CB -1.136 27.652 28.738 0.084 0.000 0.211 2 Q HN 0.869 nan 8.270 nan 0.000 0.373 3 D N 1.621 122.134 120.400 0.189 0.000 2.455 3 D HA 0.229 4.900 4.640 0.051 0.000 0.241 3 D C -0.304 176.151 176.300 0.259 0.000 1.138 3 D CA 0.461 54.620 54.000 0.265 0.000 0.877 3 D CB 0.872 41.968 40.800 0.493 0.000 1.187 3 D HN 0.320 nan 8.370 nan 0.000 0.451 4 E N 1.204 121.544 120.200 0.233 0.000 2.229 4 E HA 0.387 4.767 4.350 0.051 0.000 0.283 4 E C -1.390 175.398 176.600 0.313 0.000 1.030 4 E CA -0.528 55.999 56.400 0.212 0.000 0.836 4 E CB 0.711 30.493 29.700 0.136 0.000 1.068 4 E HN 0.050 nan 8.360 nan 0.000 0.401 5 V N 5.490 125.567 119.914 0.271 0.000 2.482 5 V HA 0.421 4.571 4.120 0.051 0.000 0.295 5 V C -0.763 175.468 176.094 0.229 0.000 1.026 5 V CA -0.858 61.606 62.300 0.275 0.000 0.856 5 V CB 1.726 33.683 31.823 0.224 0.000 1.001 5 V HN 0.529 nan 8.190 nan 0.000 0.424 6 V N 5.677 125.704 119.914 0.188 0.000 2.680 6 V HA 0.597 4.748 4.120 0.051 0.000 0.309 6 V C -0.842 175.321 176.094 0.116 0.000 1.052 6 V CA -0.738 61.658 62.300 0.160 0.000 0.908 6 V CB 2.181 34.069 31.823 0.108 0.000 1.001 6 V HN 0.660 nan 8.190 nan 0.000 0.431 7 L N 5.486 126.779 121.223 0.117 0.000 2.343 7 L HA 0.594 4.965 4.340 0.051 0.000 0.278 7 L C -0.806 176.009 176.870 -0.092 0.000 0.996 7 L CA -0.022 54.829 54.840 0.020 0.000 0.831 7 L CB 1.347 43.423 42.059 0.027 0.000 1.232 7 L HN 0.535 nan 8.230 nan 0.000 0.413 8 L N 4.911 126.086 121.223 -0.080 0.000 2.290 8 L HA 0.547 4.918 4.340 0.051 0.000 0.284 8 L C -0.427 176.371 176.870 -0.119 0.000 1.078 8 L CA -0.157 54.613 54.840 -0.116 0.000 0.815 8 L CB 1.068 43.097 42.059 -0.049 0.000 1.162 8 L HN 0.618 nan 8.230 nan 0.000 0.435 9 D N 2.007 122.293 120.400 -0.190 0.000 2.692 9 D HA 0.470 5.141 4.640 0.051 0.000 0.303 9 D C -1.828 174.555 176.300 0.140 0.000 1.278 9 D CA -0.314 53.662 54.000 -0.040 0.000 0.852 9 D CB 2.434 43.202 40.800 -0.052 0.000 1.375 9 D HN 0.120 nan 8.370 nan 0.000 0.453 10 F N 2.660 122.651 119.950 0.070 0.000 2.562 10 F HA 0.324 4.873 4.527 0.038 0.000 0.319 10 F C 0.918 176.758 175.800 0.067 0.000 1.154 10 F CA -1.180 56.857 58.000 0.062 0.000 0.931 10 F CB 0.872 39.857 39.000 -0.026 0.000 1.198 10 F HN 0.549 nan 8.300 nan 0.000 0.444 11 W N 5.391 126.561 121.300 -0.217 0.000 2.342 11 W HA -0.045 4.636 4.660 0.035 0.000 0.297 11 W C -1.533 174.736 176.519 -0.416 0.000 1.213 11 W CA 1.577 58.786 57.345 -0.227 0.000 1.251 11 W CB -2.276 27.059 29.460 -0.208 0.000 1.136 11 W HN 0.406 nan 8.180 nan 0.000 0.526 12 P HA 0.024 nan 4.420 nan 0.000 0.249 12 P C 0.582 177.673 177.300 -0.348 0.000 1.229 12 P CA 0.470 62.855 63.100 -1.191 0.000 0.788 12 P CB -0.030 30.302 31.700 -2.280 0.000 1.072 13 S N 2.154 117.677 115.700 -0.295 0.000 2.498 13 S HA 0.175 4.676 4.470 0.051 0.000 0.281 13 S C -1.370 173.143 174.600 -0.146 0.000 1.265 13 S CA -1.143 57.053 58.200 -0.006 0.000 1.071 13 S CB 0.401 63.676 63.200 0.125 0.000 0.894 13 S HN -0.035 nan 8.310 nan 0.000 0.491 14 P HA 0.038 nan 4.420 nan 0.000 0.222 14 P C 0.779 177.649 177.300 -0.716 0.000 1.153 14 P CA 0.832 63.427 63.100 -0.841 0.000 0.798 14 P CB -0.010 30.603 31.700 -1.811 0.000 0.796 15 F N 0.348 120.114 119.950 -0.308 0.000 2.146 15 F HA 0.031 4.587 4.527 0.048 0.000 0.298 15 F C 2.648 178.386 175.800 -0.103 0.000 1.096 15 F CA 1.674 59.566 58.000 -0.180 0.000 1.275 15 F CB -1.829 37.074 39.000 -0.161 0.000 1.008 15 F HN -0.056 nan 8.300 nan 0.000 0.480 16 G N -0.194 108.667 108.800 0.100 0.000 2.418 16 G HA2 -0.229 3.762 3.960 0.051 0.000 0.217 16 G HA3 -0.229 3.762 3.960 0.051 0.000 0.217 16 G C 1.692 176.623 174.900 0.050 0.000 1.158 16 G CA 0.777 45.931 45.100 0.091 0.000 0.771 16 G HN 0.240 nan 8.290 nan 0.000 0.545 17 M N 0.059 119.654 119.600 -0.008 0.000 2.149 17 M HA -0.084 4.427 4.480 0.051 0.000 0.261 17 M C 2.734 179.012 176.300 -0.036 0.000 1.064 17 M CA 1.285 56.571 55.300 -0.024 0.000 1.102 17 M CB -0.247 32.305 32.600 -0.081 0.000 1.369 17 M HN 0.168 nan 8.290 nan 0.000 0.408 18 R N -0.389 120.079 120.500 -0.052 0.000 2.083 18 R HA -0.135 4.236 4.340 0.051 0.000 0.237 18 R C 2.114 178.409 176.300 -0.008 0.000 1.137 18 R CA 1.610 57.696 56.100 -0.024 0.000 0.951 18 R CB -0.848 29.451 30.300 -0.002 0.000 0.851 18 R HN 0.257 nan 8.270 nan 0.000 0.434 19 V N 1.032 120.941 119.914 -0.008 0.000 2.358 19 V HA -0.224 3.927 4.120 0.051 0.000 0.246 19 V C 2.280 178.290 176.094 -0.139 0.000 1.047 19 V CA 1.696 63.965 62.300 -0.052 0.000 1.035 19 V CB -0.580 31.216 31.823 -0.045 0.000 0.658 19 V HN 0.290 nan 8.190 nan 0.000 0.452 20 R N -0.011 120.429 120.500 -0.100 0.000 2.096 20 R HA -0.170 4.201 4.340 0.051 0.000 0.240 20 R C 2.259 178.524 176.300 -0.058 0.000 1.139 20 R CA 2.029 58.073 56.100 -0.093 0.000 0.952 20 R CB -0.560 29.782 30.300 0.070 0.000 0.854 20 R HN 0.437 nan 8.270 nan 0.000 0.436 21 I N 0.467 121.016 120.570 -0.035 0.000 2.179 21 I HA -0.268 3.933 4.170 0.051 0.000 0.242 21 I C 2.665 178.754 176.117 -0.046 0.000 1.088 21 I CA 1.306 62.588 61.300 -0.030 0.000 1.357 21 I CB -0.455 37.530 38.000 -0.025 0.000 1.051 21 I HN 0.223 nan 8.210 nan 0.000 0.409 22 A N 0.994 123.783 122.820 -0.051 0.000 1.902 22 A HA -0.162 4.188 4.320 0.051 0.000 0.217 22 A C 2.307 179.812 177.584 -0.132 0.000 1.181 22 A CA 1.448 53.453 52.037 -0.053 0.000 0.623 22 A CB -0.888 18.104 19.000 -0.013 0.000 0.818 22 A HN 0.368 nan 8.150 nan 0.000 0.443 23 L N -0.772 120.328 121.223 -0.206 0.000 2.012 23 L HA -0.224 4.147 4.340 0.051 0.000 0.210 23 L C 3.121 179.906 176.870 -0.142 0.000 1.073 23 L CA 1.247 55.916 54.840 -0.285 0.000 0.748 23 L CB -0.582 41.197 42.059 -0.467 0.000 0.891 23 L HN 0.437 nan 8.230 nan 0.000 0.431 24 A N -0.305 122.490 122.820 -0.042 0.000 1.902 24 A HA -0.249 4.102 4.320 0.051 0.000 0.217 24 A C 2.194 179.755 177.584 -0.037 0.000 1.181 24 A CA 1.843 53.885 52.037 0.007 0.000 0.623 24 A CB -0.486 18.535 19.000 0.035 0.000 0.818 24 A HN 0.377 nan 8.150 nan 0.000 0.443 25 E N 0.376 120.544 120.200 -0.053 0.000 2.110 25 E HA -0.138 4.242 4.350 0.051 0.000 0.193 25 E C 1.613 178.180 176.600 -0.056 0.000 0.988 25 E CA 1.304 57.674 56.400 -0.051 0.000 0.804 25 E CB -0.075 29.598 29.700 -0.046 0.000 0.745 25 E HN 0.409 nan 8.360 nan 0.000 0.458 26 K N -0.721 119.621 120.400 -0.097 0.000 2.487 26 K HA 0.107 4.458 4.320 0.051 0.000 0.192 26 K C 0.826 177.357 176.600 -0.115 0.000 1.027 26 K CA 0.702 56.920 56.287 -0.115 0.000 1.054 26 K CB 0.093 32.455 32.500 -0.230 0.000 0.824 26 K HN 0.289 nan 8.250 nan 0.000 0.510 27 G N 2.362 111.109 108.800 -0.089 0.000 2.273 27 G HA2 -0.260 3.731 3.960 0.051 0.000 0.280 27 G HA3 -0.260 3.731 3.960 0.051 0.000 0.280 27 G C -0.010 174.843 174.900 -0.078 0.000 1.047 27 G CA 0.009 45.077 45.100 -0.053 0.000 0.869 27 G HN 0.302 nan 8.290 nan 0.000 0.502 28 I N 0.062 120.538 120.570 -0.156 0.000 2.315 28 I HA 0.303 4.503 4.170 0.051 0.000 0.291 28 I C 0.608 176.732 176.117 0.012 0.000 1.006 28 I CA -1.029 60.156 61.300 -0.192 0.000 1.265 28 I CB 1.378 39.031 38.000 -0.578 0.000 1.387 28 I HN 0.022 nan 8.210 nan 0.000 0.475 29 K N 7.858 128.284 120.400 0.044 0.000 2.379 29 K HA 0.187 4.538 4.320 0.051 0.000 0.284 29 K C -1.224 175.469 176.600 0.154 0.000 1.044 29 K CA 0.289 56.615 56.287 0.065 0.000 0.974 29 K CB 0.182 32.709 32.500 0.046 0.000 0.962 29 K HN 0.455 nan 8.250 nan 0.000 0.474 30 Y N -0.091 120.211 120.300 0.003 0.000 2.562 30 Y HA 0.460 5.039 4.550 0.049 0.000 0.345 30 Y C -0.865 175.075 175.900 0.065 0.000 1.045 30 Y CA -1.315 56.805 58.100 0.033 0.000 1.028 30 Y CB 1.124 39.595 38.460 0.018 0.000 1.297 30 Y HN 0.619 nan 8.280 nan 0.000 0.463 31 E N 2.304 122.607 120.200 0.171 0.000 2.200 31 E HA 0.203 4.584 4.350 0.051 0.000 0.283 31 E C -1.914 174.841 176.600 0.258 0.000 1.015 31 E CA -0.775 55.694 56.400 0.114 0.000 0.819 31 E CB 0.817 30.580 29.700 0.105 0.000 1.081 31 E HN 0.765 nan 8.360 nan 0.000 0.397 32 Y N 4.244 124.587 120.300 0.071 0.000 2.320 32 Y HA 0.320 4.893 4.550 0.039 0.000 0.334 32 Y C -0.854 175.116 175.900 0.117 0.000 1.055 32 Y CA -0.400 57.800 58.100 0.167 0.000 1.143 32 Y CB 0.868 39.404 38.460 0.127 0.000 1.193 32 Y HN 0.353 nan 8.280 nan 0.000 0.477 33 K N 5.293 125.490 120.400 -0.339 0.000 2.502 33 K HA 0.172 4.523 4.320 0.051 0.000 0.254 33 K C -1.261 175.173 176.600 -0.275 0.000 0.947 33 K CA -0.949 55.243 56.287 -0.159 0.000 0.834 33 K CB 1.900 34.361 32.500 -0.065 0.000 1.112 33 K HN 0.581 nan 8.250 nan 0.000 0.427 34 E N 2.802 122.984 120.200 -0.029 0.000 2.316 34 E HA 0.024 4.404 4.350 0.051 0.000 0.275 34 E C -0.656 176.001 176.600 0.095 0.000 1.029 34 E CA 0.099 56.569 56.400 0.117 0.000 0.871 34 E CB 0.683 30.578 29.700 0.325 0.000 1.022 34 E HN 0.238 nan 8.360 nan 0.000 0.418 35 E N 3.117 123.381 120.200 0.105 0.000 2.191 35 E HA 0.156 4.537 4.350 0.051 0.000 0.278 35 E C -0.972 175.635 176.600 0.011 0.000 0.972 35 E CA -0.659 55.766 56.400 0.043 0.000 0.804 35 E CB 1.407 31.104 29.700 -0.004 0.000 1.110 35 E HN 0.497 nan 8.360 nan 0.000 0.394 36 D N 3.087 123.472 120.400 -0.025 0.000 2.347 36 D HA 0.133 4.804 4.640 0.051 0.000 0.235 36 D C 0.964 177.164 176.300 -0.166 0.000 1.149 36 D CA -0.227 53.716 54.000 -0.093 0.000 0.850 36 D CB 0.828 41.622 40.800 -0.011 0.000 1.061 36 D HN 0.353 nan 8.370 nan 0.000 0.487 37 L N 3.408 124.431 121.223 -0.333 0.000 2.465 37 L HA -0.004 4.367 4.340 0.051 0.000 0.224 37 L C 2.142 178.934 176.870 -0.129 0.000 1.145 37 L CA 0.473 55.166 54.840 -0.244 0.000 0.834 37 L CB 0.009 41.870 42.059 -0.330 0.000 0.944 37 L HN 0.212 nan 8.230 nan 0.000 0.451 38 R N 0.308 120.745 120.500 -0.106 0.000 2.236 38 R HA 0.000 4.371 4.340 0.051 0.000 0.208 38 R C -0.097 176.182 176.300 -0.036 0.000 1.036 38 R CA 0.632 56.701 56.100 -0.053 0.000 1.001 38 R CB -0.051 30.229 30.300 -0.034 0.000 0.896 38 R HN 0.365 nan 8.270 nan 0.000 0.464 39 N N 0.526 119.203 118.700 -0.039 0.000 2.751 39 N HA 0.107 4.878 4.740 0.051 0.000 0.234 39 N C -1.614 173.881 175.510 -0.026 0.000 1.403 39 N CA -0.334 52.702 53.050 -0.023 0.000 0.747 39 N CB 1.303 39.784 38.487 -0.011 0.000 1.326 39 N HN -0.131 nan 8.380 nan 0.000 0.532 40 K N 0.949 121.332 120.400 -0.029 0.000 2.401 40 K HA 0.173 4.523 4.320 0.051 0.000 0.278 40 K C 0.558 177.148 176.600 -0.016 0.000 1.018 40 K CA -0.165 56.105 56.287 -0.029 0.000 0.981 40 K CB 0.485 32.968 32.500 -0.028 0.000 0.933 40 K HN 0.451 nan 8.250 nan 0.000 0.477 41 S N 2.671 118.363 115.700 -0.013 0.000 2.585 41 S HA 0.127 4.627 4.470 0.051 0.000 0.273 41 S C -1.839 172.758 174.600 -0.006 0.000 1.339 41 S CA -1.233 56.964 58.200 -0.006 0.000 1.028 41 S CB 1.058 64.258 63.200 -0.001 0.000 0.906 41 S HN 0.349 nan 8.310 nan 0.000 0.528 42 P HA -0.116 nan 4.420 nan 0.000 0.216 42 P C 1.575 178.873 177.300 -0.004 0.000 1.150 42 P CA 0.548 63.646 63.100 -0.004 0.000 0.843 42 P CB -0.027 31.672 31.700 -0.001 0.000 0.787 43 L N -0.777 120.445 121.223 -0.002 0.000 2.017 43 L HA -0.134 4.236 4.340 0.051 0.000 0.208 43 L C 2.141 179.008 176.870 -0.004 0.000 1.073 43 L CA 1.738 56.577 54.840 -0.001 0.000 0.745 43 L CB -1.574 40.487 42.059 0.002 0.000 0.894 43 L HN -0.122 nan 8.230 nan 0.000 0.432 44 L N -0.703 120.516 121.223 -0.007 0.000 2.012 44 L HA -0.205 4.166 4.340 0.051 0.000 0.210 44 L C 2.288 179.152 176.870 -0.009 0.000 1.073 44 L CA 1.914 56.748 54.840 -0.009 0.000 0.748 44 L CB -0.684 41.367 42.059 -0.013 0.000 0.891 44 L HN 0.319 nan 8.230 nan 0.000 0.431 45 L N -0.962 120.256 121.223 -0.010 0.000 2.141 45 L HA -0.177 4.194 4.340 0.051 0.000 0.209 45 L C 2.578 179.440 176.870 -0.013 0.000 1.094 45 L CA 1.199 56.032 54.840 -0.012 0.000 0.763 45 L CB -0.599 41.453 42.059 -0.012 0.000 0.908 45 L HN 0.402 nan 8.230 nan 0.000 0.437 46 Q N 0.073 119.866 119.800 -0.011 0.000 2.079 46 Q HA -0.165 4.206 4.340 0.051 0.000 0.200 46 Q C 2.132 178.125 176.000 -0.013 0.000 0.974 46 Q CA 1.658 57.455 55.803 -0.011 0.000 0.840 46 Q CB 0.017 28.750 28.738 -0.007 0.000 0.898 46 Q HN 0.293 nan 8.270 nan 0.000 0.430 47 M N -0.318 119.275 119.600 -0.010 0.000 2.388 47 M HA 0.103 4.613 4.480 0.051 0.000 0.265 47 M C 0.485 176.778 176.300 -0.012 0.000 1.088 47 M CA 0.646 55.940 55.300 -0.011 0.000 1.134 47 M CB -0.277 32.320 32.600 -0.006 0.000 1.384 47 M HN 0.164 nan 8.290 nan 0.000 0.447 48 N N 0.711 119.405 118.700 -0.010 0.000 2.703 48 N HA 0.190 4.961 4.740 0.051 0.000 0.283 48 N C -2.154 173.344 175.510 -0.020 0.000 1.851 48 N CA -1.563 51.484 53.050 -0.005 0.000 0.826 48 N CB 0.868 39.365 38.487 0.017 0.000 1.239 48 N HN -0.045 nan 8.380 nan 0.000 0.495 49 P HA -0.075 nan 4.420 nan 0.000 0.223 49 P C 1.254 178.507 177.300 -0.079 0.000 1.151 49 P CA 0.598 63.670 63.100 -0.047 0.000 0.787 49 P CB 0.838 32.511 31.700 -0.045 0.000 0.788 50 V N 0.249 120.084 119.914 -0.132 0.000 2.302 50 V HA -0.144 4.007 4.120 0.051 0.000 0.243 50 V C 2.543 178.466 176.094 -0.284 0.000 1.036 50 V CA 1.786 63.930 62.300 -0.260 0.000 1.020 50 V CB -1.222 30.358 31.823 -0.405 0.000 0.657 50 V HN 0.189 nan 8.190 nan 0.000 0.453 51 H N -0.319 118.727 119.070 -0.040 0.000 2.604 51 H HA 0.235 4.821 4.556 0.050 0.000 0.273 51 H C 0.851 176.151 175.328 -0.047 0.000 0.971 51 H CA 0.188 56.207 56.048 -0.049 0.000 1.249 51 H CB 0.212 29.934 29.762 -0.067 0.000 1.449 51 H HN 0.378 nan 8.280 nan 0.000 0.512 52 K N 1.021 121.459 120.400 0.065 0.000 3.096 52 K HA -0.173 4.178 4.320 0.051 0.000 0.266 52 K C -0.371 176.239 176.600 0.015 0.000 1.043 52 K CA 0.545 56.845 56.287 0.022 0.000 0.758 52 K CB -0.964 31.540 32.500 0.006 0.000 1.260 52 K HN 0.295 nan 8.250 nan 0.000 0.481 53 K N 0.258 120.670 120.400 0.020 0.000 2.385 53 K HA 0.519 4.870 4.320 0.051 0.000 0.248 53 K C 0.004 176.592 176.600 -0.019 0.000 0.955 53 K CA -1.134 55.141 56.287 -0.020 0.000 0.816 53 K CB 1.394 33.847 32.500 -0.078 0.000 1.250 53 K HN 0.120 nan 8.250 nan 0.000 0.434 54 I N -0.994 119.570 120.570 -0.011 0.000 2.783 54 I HA 0.473 4.674 4.170 0.051 0.000 0.312 54 I C -2.371 173.752 176.117 0.010 0.000 0.988 54 I CA -2.220 59.087 61.300 0.011 0.000 1.182 54 I CB 0.157 38.187 38.000 0.050 0.000 1.368 54 I HN 0.388 nan 8.210 nan 0.000 0.511 55 P HA 0.263 nan 4.420 nan 0.000 0.277 55 P C -1.044 176.256 177.300 -0.001 0.000 1.240 55 P CA -0.250 62.864 63.100 0.023 0.000 0.798 55 P CB 1.378 33.102 31.700 0.040 0.000 0.979 56 V N 3.114 123.024 119.914 -0.007 0.000 2.483 56 V HA 0.194 4.344 4.120 0.051 0.000 0.297 56 V C 0.136 176.226 176.094 -0.007 0.000 1.027 56 V CA -0.830 61.465 62.300 -0.008 0.000 0.855 56 V CB 1.471 33.290 31.823 -0.008 0.000 0.995 56 V HN 0.427 nan 8.190 nan 0.000 0.424 57 L N 6.961 128.181 121.223 -0.005 0.000 2.290 57 L HA 0.564 4.935 4.340 0.051 0.000 0.284 57 L C -0.387 176.503 176.870 0.034 0.000 1.078 57 L CA 0.491 55.339 54.840 0.013 0.000 0.815 57 L CB 0.626 42.698 42.059 0.022 0.000 1.162 57 L HN 0.543 nan 8.230 nan 0.000 0.435 58 I N 5.540 126.156 120.570 0.076 0.000 2.390 58 I HA 0.270 4.470 4.170 0.051 0.000 0.283 58 I C -0.519 175.723 176.117 0.208 0.000 1.016 58 I CA -0.442 60.917 61.300 0.099 0.000 1.151 58 I CB 0.797 38.839 38.000 0.069 0.000 1.293 58 I HN 0.601 nan 8.210 nan 0.000 0.458 59 H N 7.918 127.052 119.070 0.107 0.000 2.581 59 H HA 0.241 4.827 4.556 0.050 0.000 0.308 59 H C -0.128 175.287 175.328 0.144 0.000 1.040 59 H CA -0.515 55.654 56.048 0.202 0.000 1.231 59 H CB 0.740 30.724 29.762 0.371 0.000 1.396 59 H HN 0.644 nan 8.280 nan 0.000 0.467 60 N N 3.939 122.663 118.700 0.040 0.000 2.727 60 N HA -0.196 4.575 4.740 0.051 0.000 0.249 60 N C 1.060 176.559 175.510 -0.020 0.000 1.048 60 N CA 1.440 54.459 53.050 -0.052 0.000 0.714 60 N CB -1.366 36.993 38.487 -0.213 0.000 0.959 60 N HN 1.087 nan 8.380 nan 0.000 0.544 61 G N -1.613 107.204 108.800 0.029 0.000 2.199 61 G HA2 -0.347 3.643 3.960 0.051 0.000 0.254 61 G HA3 -0.347 3.643 3.960 0.051 0.000 0.254 61 G C -0.028 174.878 174.900 0.010 0.000 0.982 61 G CA 0.746 45.858 45.100 0.020 0.000 0.632 61 G HN 0.514 nan 8.290 nan 0.000 0.529 62 K N 1.895 122.299 120.400 0.007 0.000 2.235 62 K HA 0.527 4.878 4.320 0.051 0.000 0.266 62 K C -2.495 174.095 176.600 -0.017 0.000 0.980 62 K CA -1.931 54.349 56.287 -0.012 0.000 0.849 62 K CB 2.581 35.065 32.500 -0.027 0.000 1.098 62 K HN 0.096 nan 8.250 nan 0.000 0.445 63 P HA 0.275 nan 4.420 nan 0.000 0.284 63 P C -0.889 176.351 177.300 -0.100 0.000 1.253 63 P CA -0.499 62.575 63.100 -0.044 0.000 0.800 63 P CB 0.880 32.563 31.700 -0.028 0.000 0.961 64 I N 2.928 123.429 120.570 -0.115 0.000 2.411 64 I HA 0.241 4.442 4.170 0.051 0.000 0.284 64 I C 0.171 176.253 176.117 -0.059 0.000 1.012 64 I CA -0.323 60.888 61.300 -0.149 0.000 1.119 64 I CB 0.895 38.710 38.000 -0.308 0.000 1.261 64 I HN 0.300 nan 8.210 nan 0.000 0.448 65 C N 4.302 123.585 119.300 -0.029 0.000 2.335 65 C HA 0.657 5.148 4.460 0.051 0.000 0.363 65 C C -0.288 174.704 174.990 0.003 0.000 1.198 65 C CA -0.392 58.627 59.018 0.002 0.000 2.279 65 C CB 0.602 28.367 27.740 0.043 0.000 2.334 65 C HN 0.815 nan 8.230 nan 0.000 0.559 66 E N 0.451 120.637 120.200 -0.024 0.000 7.468 66 E HA -0.136 4.245 4.350 0.051 0.000 0.282 66 E C 0.843 177.446 176.600 0.005 0.000 0.816 66 E CA 0.768 57.136 56.400 -0.053 0.000 1.479 66 E CB -1.188 28.483 29.700 -0.047 0.000 0.915 66 E HN 1.031 nan 8.360 nan 0.000 0.264 67 S N 2.527 118.233 115.700 0.011 0.000 2.365 67 S HA -0.207 4.293 4.470 0.051 0.000 0.225 67 S C 1.935 176.610 174.600 0.125 0.000 1.039 67 S CA 1.573 59.822 58.200 0.081 0.000 1.033 67 S CB -0.159 63.131 63.200 0.149 0.000 0.887 67 S HN 0.539 nan 8.310 nan 0.000 0.447 68 L N 0.630 121.935 121.223 0.137 0.000 2.141 68 L HA 0.037 4.408 4.340 0.051 0.000 0.209 68 L C 2.591 179.628 176.870 0.278 0.000 1.094 68 L CA 1.070 56.058 54.840 0.246 0.000 0.763 68 L CB -0.592 41.603 42.059 0.227 0.000 0.908 68 L HN 0.341 nan 8.230 nan 0.000 0.437 69 I N -0.119 120.550 120.570 0.165 0.000 2.286 69 I HA -0.219 3.982 4.170 0.051 0.000 0.245 69 I C 2.806 179.019 176.117 0.160 0.000 1.104 69 I CA 1.015 62.399 61.300 0.139 0.000 1.397 69 I CB -0.413 37.637 38.000 0.083 0.000 1.072 69 I HN 0.167 nan 8.210 nan 0.000 0.417 70 A N 0.580 123.483 122.820 0.138 0.000 1.902 70 A HA -0.133 4.217 4.320 0.051 0.000 0.217 70 A C 2.433 180.146 177.584 0.216 0.000 1.181 70 A CA 1.542 53.674 52.037 0.159 0.000 0.623 70 A CB -0.900 18.152 19.000 0.087 0.000 0.818 70 A HN 0.227 nan 8.150 nan 0.000 0.443 71 V N 0.043 120.084 119.914 0.211 0.000 2.343 71 V HA -0.338 3.812 4.120 0.051 0.000 0.247 71 V C 2.646 178.850 176.094 0.184 0.000 1.051 71 V CA 2.313 64.753 62.300 0.232 0.000 1.036 71 V CB -0.956 31.090 31.823 0.372 0.000 0.654 71 V HN 0.647 nan 8.190 nan 0.000 0.451 72 Q N -1.323 118.567 119.800 0.150 0.000 2.124 72 Q HA -0.252 4.118 4.340 0.051 0.000 0.202 72 Q C 2.190 178.247 176.000 0.096 0.000 0.977 72 Q CA 2.233 58.042 55.803 0.010 0.000 0.850 72 Q CB -0.338 28.374 28.738 -0.044 0.000 0.901 72 Q HN 0.793 nan 8.270 nan 0.000 0.429 73 Y N 1.177 121.513 120.300 0.060 0.000 2.145 73 Y HA -0.233 4.348 4.550 0.051 0.000 0.286 73 Y C 1.870 177.865 175.900 0.159 0.000 1.145 73 Y CA 1.423 59.578 58.100 0.092 0.000 1.148 73 Y CB -0.194 38.331 38.460 0.108 0.000 0.981 73 Y HN 0.006 nan 8.280 nan 0.000 0.507 74 I N 0.245 120.947 120.570 0.220 0.000 2.163 74 I HA -0.306 3.894 4.170 0.051 0.000 0.243 74 I C 2.442 178.663 176.117 0.174 0.000 1.085 74 I CA 1.896 63.332 61.300 0.225 0.000 1.347 74 I CB -0.445 37.602 38.000 0.078 0.000 1.044 74 I HN 0.256 nan 8.210 nan 0.000 0.408 75 E N 1.465 121.710 120.200 0.074 0.000 2.085 75 E HA -0.262 4.119 4.350 0.051 0.000 0.194 75 E C 1.935 178.537 176.600 0.004 0.000 0.994 75 E CA 1.782 58.202 56.400 0.033 0.000 0.801 75 E CB -0.096 29.587 29.700 -0.030 0.000 0.743 75 E HN 0.478 nan 8.360 nan 0.000 0.453 76 E N -0.742 119.428 120.200 -0.050 0.000 2.107 76 E HA -0.080 4.301 4.350 0.051 0.000 0.191 76 E C 2.089 178.591 176.600 -0.163 0.000 0.982 76 E CA 1.096 57.439 56.400 -0.095 0.000 0.809 76 E CB 0.194 29.842 29.700 -0.087 0.000 0.756 76 E HN 0.146 nan 8.360 nan 0.000 0.459 77 V N 0.192 119.941 119.914 -0.275 0.000 2.331 77 V HA -0.105 4.046 4.120 0.051 0.000 0.242 77 V C 0.943 176.791 176.094 -0.410 0.000 1.034 77 V CA 0.820 62.834 62.300 -0.476 0.000 1.027 77 V CB -0.103 31.166 31.823 -0.924 0.000 0.667 77 V HN 0.391 nan 8.190 nan 0.000 0.457 78 W N 3.610 124.809 121.300 -0.169 0.000 1.496 78 W HA 0.210 4.901 4.660 0.052 0.000 0.422 78 W C 0.849 177.324 176.519 -0.073 0.000 0.638 78 W CA -0.338 56.947 57.345 -0.100 0.000 2.105 78 W CB -0.447 28.957 29.460 -0.092 0.000 1.639 78 W HN 0.529 nan 8.180 nan 0.000 0.304 79 N N 0.405 119.125 118.700 0.034 0.000 2.398 79 N HA -0.132 4.639 4.740 0.051 0.000 0.188 79 N C 0.384 175.909 175.510 0.024 0.000 1.122 79 N CA 0.486 53.545 53.050 0.015 0.000 0.866 79 N CB -0.251 38.218 38.487 -0.031 0.000 0.970 79 N HN 0.192 nan 8.380 nan 0.000 0.462 80 D N -0.403 120.023 120.400 0.043 0.000 2.424 80 D HA 0.142 4.813 4.640 0.051 0.000 0.220 80 D C -0.127 176.209 176.300 0.060 0.000 1.150 80 D CA -0.236 53.788 54.000 0.039 0.000 0.831 80 D CB 0.383 41.197 40.800 0.024 0.000 0.981 80 D HN 0.112 nan 8.370 nan 0.000 0.500 81 R N -0.070 120.476 120.500 0.076 0.000 2.740 81 R HA 0.279 4.650 4.340 0.051 0.000 0.273 81 R C -0.809 175.522 176.300 0.053 0.000 0.998 81 R CA -1.061 55.082 56.100 0.072 0.000 0.900 81 R CB 0.731 31.095 30.300 0.106 0.000 1.223 81 R HN -0.215 nan 8.270 nan 0.000 0.466 82 N N 3.078 121.799 118.700 0.034 0.000 1.552 82 N HA -0.111 4.660 4.740 0.051 0.000 0.350 82 N C -2.364 173.163 175.510 0.028 0.000 1.219 82 N CA 0.515 53.579 53.050 0.024 0.000 0.832 82 N CB -0.281 38.211 38.487 0.008 0.000 1.073 82 N HN 0.279 nan 8.380 nan 0.000 0.518 83 P HA 0.036 nan 4.420 nan 0.000 0.271 83 P C 0.535 177.857 177.300 0.036 0.000 1.216 83 P CA -0.044 63.074 63.100 0.030 0.000 0.771 83 P CB 0.750 32.467 31.700 0.028 0.000 0.864 84 L N 1.452 122.697 121.223 0.037 0.000 2.556 84 L HA 0.206 4.577 4.340 0.051 0.000 0.226 84 L C 0.642 177.558 176.870 0.077 0.000 1.089 84 L CA 0.366 55.246 54.840 0.067 0.000 0.864 84 L CB -0.113 41.998 42.059 0.087 0.000 1.067 84 L HN 0.278 nan 8.230 nan 0.000 0.477 85 L N -0.540 120.692 121.223 0.015 0.000 2.341 85 L HA 0.525 4.896 4.340 0.051 0.000 0.267 85 L C -2.286 174.598 176.870 0.022 0.000 1.009 85 L CA -1.577 53.262 54.840 -0.002 0.000 0.819 85 L CB 1.364 43.343 42.059 -0.134 0.000 1.323 85 L HN -0.265 nan 8.230 nan 0.000 0.425 86 P HA 0.161 nan 4.420 nan 0.000 0.272 86 P C 0.080 177.398 177.300 0.029 0.000 1.230 86 P CA -0.347 62.783 63.100 0.050 0.000 0.788 86 P CB 0.692 32.435 31.700 0.071 0.000 0.949 87 S N -1.079 114.640 115.700 0.033 0.000 2.478 87 S HA -0.025 4.476 4.470 0.051 0.000 0.222 87 S C 0.568 175.188 174.600 0.034 0.000 1.008 87 S CA 0.096 58.311 58.200 0.025 0.000 0.928 87 S CB -0.672 62.542 63.200 0.023 0.000 0.781 87 S HN 0.533 nan 8.310 nan 0.000 0.518 88 D N 3.035 123.465 120.400 0.050 0.000 2.383 88 D HA 0.267 4.937 4.640 0.051 0.000 0.252 88 D C -1.697 174.649 176.300 0.076 0.000 1.166 88 D CA -1.958 52.083 54.000 0.068 0.000 0.879 88 D CB 1.209 42.062 40.800 0.088 0.000 1.164 88 D HN -0.045 nan 8.370 nan 0.000 0.462 89 P HA -0.166 nan 4.420 nan 0.000 0.215 89 P C 0.778 178.132 177.300 0.091 0.000 1.153 89 P CA 0.979 64.122 63.100 0.071 0.000 0.853 89 P CB -0.050 31.694 31.700 0.073 0.000 0.788 90 Y N 0.426 120.744 120.300 0.029 0.000 2.163 90 Y HA -0.184 4.397 4.550 0.052 0.000 0.288 90 Y C 2.444 178.377 175.900 0.054 0.000 1.136 90 Y CA 1.597 59.716 58.100 0.032 0.000 1.147 90 Y CB -0.718 37.756 38.460 0.022 0.000 0.987 90 Y HN -0.128 nan 8.280 nan 0.000 0.509 91 Q N 0.291 120.171 119.800 0.133 0.000 2.135 91 Q HA -0.247 4.123 4.340 0.051 0.000 0.204 91 Q C 2.419 178.439 176.000 0.032 0.000 0.981 91 Q CA 1.821 57.674 55.803 0.083 0.000 0.856 91 Q CB -0.403 28.412 28.738 0.128 0.000 0.902 91 Q HN 0.520 nan 8.270 nan 0.000 0.425 92 R N 0.128 120.643 120.500 0.024 0.000 2.075 92 R HA -0.096 4.275 4.340 0.051 0.000 0.232 92 R C 2.146 178.450 176.300 0.007 0.000 1.126 92 R CA 1.184 57.295 56.100 0.019 0.000 0.963 92 R CB -0.157 30.143 30.300 -0.001 0.000 0.858 92 R HN 0.194 nan 8.270 nan 0.000 0.435 93 A N 0.853 123.634 122.820 -0.064 0.000 1.908 93 A HA -0.199 4.152 4.320 0.051 0.000 0.218 93 A C 2.050 179.590 177.584 -0.075 0.000 1.181 93 A CA 1.313 53.294 52.037 -0.095 0.000 0.627 93 A CB -0.407 18.477 19.000 -0.193 0.000 0.818 93 A HN 0.373 nan 8.150 nan 0.000 0.445 94 Q N -0.402 119.306 119.800 -0.152 0.000 2.079 94 Q HA -0.138 4.233 4.340 0.051 0.000 0.200 94 Q C 2.425 178.599 176.000 0.290 0.000 0.974 94 Q CA 2.202 58.014 55.803 0.015 0.000 0.840 94 Q CB -1.362 27.373 28.738 -0.005 0.000 0.898 94 Q HN 0.877 nan 8.270 nan 0.000 0.430 95 T N -1.035 113.674 114.554 0.258 0.000 2.746 95 T HA -0.143 4.238 4.350 0.051 0.000 0.267 95 T C 1.891 176.842 174.700 0.418 0.000 1.039 95 T CA 1.125 63.446 62.100 0.368 0.000 1.142 95 T CB -0.097 68.980 68.868 0.349 0.000 0.866 95 T HN 0.206 nan 8.240 nan 0.000 0.444 96 R N -0.370 120.331 120.500 0.335 0.000 2.091 96 R HA 0.039 4.409 4.340 0.051 0.000 0.238 96 R C 2.224 178.643 176.300 0.198 0.000 1.136 96 R CA 1.685 57.982 56.100 0.327 0.000 0.959 96 R CB -0.679 29.740 30.300 0.198 0.000 0.856 96 R HN 0.514 nan 8.270 nan 0.000 0.437 97 F N -0.221 119.719 119.950 -0.015 0.000 2.134 97 F HA -0.220 4.338 4.527 0.052 0.000 0.299 97 F C 1.526 177.195 175.800 -0.218 0.000 1.097 97 F CA 1.466 59.351 58.000 -0.191 0.000 1.264 97 F CB -0.171 38.600 39.000 -0.381 0.000 1.001 97 F HN 0.007 nan 8.300 nan 0.000 0.479 98 W N -0.039 121.326 121.300 0.108 0.000 2.476 98 W HA 0.081 4.771 4.660 0.050 0.000 0.281 98 W C 2.568 179.022 176.519 -0.108 0.000 1.230 98 W CA 1.144 58.479 57.345 -0.017 0.000 1.287 98 W CB -0.763 28.720 29.460 0.038 0.000 1.108 98 W HN 0.061 nan 8.180 nan 0.000 0.567 99 A N 0.291 123.157 122.820 0.076 0.000 1.902 99 A HA -0.286 4.064 4.320 0.051 0.000 0.217 99 A C 1.575 179.099 177.584 -0.099 0.000 1.181 99 A CA 2.257 54.219 52.037 -0.125 0.000 0.623 99 A CB -1.138 17.610 19.000 -0.420 0.000 0.818 99 A HN 0.336 nan 8.150 nan 0.000 0.443 100 D N -2.046 118.297 120.400 -0.095 0.000 2.123 100 D HA -0.245 4.426 4.640 0.051 0.000 0.196 100 D C 1.726 177.905 176.300 -0.201 0.000 0.992 100 D CA 1.667 55.583 54.000 -0.140 0.000 0.833 100 D CB -0.279 40.413 40.800 -0.180 0.000 0.954 100 D HN 0.508 nan 8.370 nan 0.000 0.455 101 Y N 0.490 120.533 120.300 -0.428 0.000 2.128 101 Y HA -0.218 4.363 4.550 0.052 0.000 0.284 101 Y C 2.154 177.922 175.900 -0.220 0.000 1.154 101 Y CA 1.588 59.450 58.100 -0.396 0.000 1.149 101 Y CB -0.621 37.572 38.460 -0.445 0.000 0.976 101 Y HN -0.055 nan 8.280 nan 0.000 0.505 102 V N 0.396 120.211 119.914 -0.165 0.000 2.295 102 V HA -0.300 3.851 4.120 0.051 0.000 0.246 102 V C 2.112 178.031 176.094 -0.291 0.000 1.049 102 V CA 2.326 64.469 62.300 -0.263 0.000 1.024 102 V CB -0.773 30.977 31.823 -0.122 0.000 0.648 102 V HN 0.379 nan 8.190 nan 0.000 0.447 103 D N -0.419 119.900 120.400 -0.135 0.000 2.117 103 D HA -0.121 4.550 4.640 0.051 0.000 0.197 103 D C 2.034 178.306 176.300 -0.047 0.000 0.987 103 D CA 1.192 55.189 54.000 -0.005 0.000 0.829 103 D CB -0.002 40.806 40.800 0.013 0.000 0.961 103 D HN 0.429 nan 8.370 nan 0.000 0.460 104 K N 0.244 120.552 120.400 -0.153 0.000 2.001 104 K HA -0.140 4.211 4.320 0.051 0.000 0.221 104 K C 2.119 178.583 176.600 -0.226 0.000 0.991 104 K CA 1.362 57.542 56.287 -0.178 0.000 1.047 104 K CB -0.284 32.076 32.500 -0.233 0.000 0.867 104 K HN 0.109 nan 8.250 nan 0.000 0.469 105 K N 1.032 121.203 120.400 -0.382 0.000 2.103 105 K HA -0.144 4.207 4.320 0.051 0.000 0.207 105 K C 2.034 178.420 176.600 -0.356 0.000 1.048 105 K CA 1.477 57.545 56.287 -0.366 0.000 0.930 105 K CB -0.344 31.885 32.500 -0.452 0.000 0.716 105 K HN 0.176 nan 8.250 nan 0.000 0.444 106 I N 1.080 121.352 120.570 -0.496 0.000 2.163 106 I HA -0.266 3.935 4.170 0.051 0.000 0.243 106 I C 2.613 178.480 176.117 -0.418 0.000 1.085 106 I CA 1.451 62.428 61.300 -0.540 0.000 1.347 106 I CB -1.267 36.272 38.000 -0.768 0.000 1.044 106 I HN 0.137 nan 8.210 nan 0.000 0.408 107 Y N 2.237 122.216 120.300 -0.535 0.000 2.128 107 Y HA -0.272 4.309 4.550 0.050 0.000 0.284 107 Y C 2.404 178.254 175.900 -0.082 0.000 1.154 107 Y CA 1.964 59.989 58.100 -0.124 0.000 1.149 107 Y CB -0.201 38.386 38.460 0.212 0.000 0.976 107 Y HN 0.232 nan 8.280 nan 0.000 0.505 108 D N -0.224 120.157 120.400 -0.032 0.000 2.162 108 D HA -0.126 4.545 4.640 0.051 0.000 0.203 108 D C 2.340 178.515 176.300 -0.209 0.000 0.967 108 D CA 1.047 54.990 54.000 -0.095 0.000 0.840 108 D CB -0.242 40.555 40.800 -0.005 0.000 0.972 108 D HN 0.393 nan 8.370 nan 0.000 0.482 109 L N 0.870 121.976 121.223 -0.195 0.000 2.056 109 L HA -0.069 4.301 4.340 0.051 0.000 0.207 109 L C 2.588 179.259 176.870 -0.331 0.000 1.078 109 L CA 1.313 56.054 54.840 -0.164 0.000 0.749 109 L CB -0.663 41.377 42.059 -0.032 0.000 0.901 109 L HN 0.077 nan 8.230 nan 0.000 0.433 110 G N -0.461 108.044 108.800 -0.491 0.000 2.446 110 G HA2 -0.305 3.686 3.960 0.051 0.000 0.217 110 G HA3 -0.305 3.686 3.960 0.051 0.000 0.217 110 G C 1.741 176.044 174.900 -0.996 0.000 1.168 110 G CA 0.701 45.105 45.100 -1.161 0.000 0.771 110 G HN 0.232 nan 8.290 nan 0.000 0.551 111 R N 0.266 120.232 120.500 -0.889 0.000 2.081 111 R HA 0.018 4.389 4.340 0.051 0.000 0.235 111 R C 2.588 178.340 176.300 -0.913 0.000 1.131 111 R CA 1.321 56.713 56.100 -1.179 0.000 0.960 111 R CB -0.172 29.747 30.300 -0.635 0.000 0.856 111 R HN 0.250 nan 8.270 nan 0.000 0.436 112 K N 0.207 120.301 120.400 -0.510 0.000 2.211 112 K HA -0.138 4.213 4.320 0.051 0.000 0.204 112 K C 1.913 178.350 176.600 -0.272 0.000 1.047 112 K CA 1.170 57.277 56.287 -0.300 0.000 0.935 112 K CB -0.107 32.277 32.500 -0.194 0.000 0.728 112 K HN 0.280 nan 8.250 nan 0.000 0.452 113 I N 0.128 120.469 120.570 -0.381 0.000 2.264 113 I HA -0.249 3.952 4.170 0.051 0.000 0.248 113 I C 2.077 178.187 176.117 -0.011 0.000 1.111 113 I CA 1.353 62.518 61.300 -0.226 0.000 1.382 113 I CB -0.257 37.550 38.000 -0.321 0.000 1.060 113 I HN 0.413 nan 8.210 nan 0.000 0.418 114 W N 0.160 121.463 121.300 0.005 0.000 3.103 114 W HA 0.176 4.867 4.660 0.051 0.000 0.325 114 W C 2.005 178.524 176.519 -0.000 0.000 1.170 114 W CA 0.409 57.773 57.345 0.031 0.000 1.712 114 W CB -1.570 27.933 29.460 0.071 0.000 1.068 114 W HN -0.036 nan 8.180 nan 0.000 0.592 115 T N -1.854 112.819 114.554 0.199 0.000 3.067 115 T HA 0.194 4.575 4.350 0.051 0.000 0.257 115 T C 0.818 175.569 174.700 0.085 0.000 1.105 115 T CA 0.625 62.827 62.100 0.169 0.000 1.104 115 T CB -0.469 68.452 68.868 0.088 0.000 0.925 115 T HN -0.019 nan 8.240 nan 0.000 0.498 116 S N 1.445 117.176 115.700 0.051 0.000 2.713 116 S HA 0.653 5.154 4.470 0.051 0.000 0.283 116 S C -0.327 174.301 174.600 0.046 0.000 1.161 116 S CA -1.086 57.132 58.200 0.030 0.000 0.999 116 S CB 1.443 64.641 63.200 -0.002 0.000 1.039 116 S HN 0.745 nan 8.310 nan 0.000 0.548 117 K N -0.929 119.491 120.400 0.032 0.000 2.495 117 K HA 0.768 5.119 4.320 0.051 0.000 0.268 117 K C 0.509 177.123 176.600 0.022 0.000 1.008 117 K CA -0.730 55.577 56.287 0.034 0.000 0.882 117 K CB 0.671 33.192 32.500 0.035 0.000 1.443 117 K HN 0.808 nan 8.250 nan 0.000 0.447 118 G N 1.535 110.348 108.800 0.022 0.000 2.611 118 G HA2 -0.406 3.585 3.960 0.051 0.000 0.301 118 G HA3 -0.406 3.585 3.960 0.051 0.000 0.301 118 G C 0.723 175.629 174.900 0.011 0.000 1.233 118 G CA 0.914 46.024 45.100 0.015 0.000 0.993 118 G HN 0.789 nan 8.290 nan 0.000 0.553 119 E N 0.086 120.291 120.200 0.008 0.000 2.208 119 E HA 0.059 4.440 4.350 0.051 0.000 0.193 119 E C 2.344 178.945 176.600 0.001 0.000 0.988 119 E CA 1.553 57.956 56.400 0.005 0.000 0.828 119 E CB -0.124 29.579 29.700 0.004 0.000 0.763 119 E HN 0.560 nan 8.360 nan 0.000 0.478 120 E N 0.120 120.321 120.200 0.001 0.000 2.208 120 E HA -0.185 4.196 4.350 0.051 0.000 0.193 120 E C 1.749 178.343 176.600 -0.010 0.000 0.988 120 E CA 0.682 57.080 56.400 -0.004 0.000 0.828 120 E CB 0.104 29.802 29.700 -0.003 0.000 0.763 120 E HN 0.079 nan 8.360 nan 0.000 0.478 121 K N 0.447 120.845 120.400 -0.003 0.000 2.057 121 K HA -0.147 4.203 4.320 0.051 0.000 0.206 121 K C 1.961 178.552 176.600 -0.015 0.000 1.050 121 K CA 1.225 57.508 56.287 -0.007 0.000 0.935 121 K CB 0.160 32.668 32.500 0.014 0.000 0.715 121 K HN -0.025 nan 8.250 nan 0.000 0.439 122 E N 0.323 120.519 120.200 -0.006 0.000 2.153 122 E HA -0.173 4.208 4.350 0.051 0.000 0.194 122 E C 1.837 178.431 176.600 -0.009 0.000 0.988 122 E CA 1.155 57.551 56.400 -0.006 0.000 0.811 122 E CB -0.225 29.475 29.700 -0.000 0.000 0.746 122 E HN 0.404 nan 8.360 nan 0.000 0.466 123 A N 1.461 124.275 122.820 -0.010 0.000 1.855 123 A HA -0.063 4.288 4.320 0.051 0.000 0.215 123 A C 2.455 180.029 177.584 -0.017 0.000 1.191 123 A CA 2.102 54.133 52.037 -0.011 0.000 0.613 123 A CB -0.731 18.263 19.000 -0.011 0.000 0.829 123 A HN 0.270 nan 8.150 nan 0.000 0.442 124 A N -0.141 122.660 122.820 -0.033 0.000 1.908 124 A HA -0.224 4.127 4.320 0.051 0.000 0.218 124 A C 2.111 179.669 177.584 -0.043 0.000 1.181 124 A CA 2.138 54.142 52.037 -0.054 0.000 0.627 124 A CB -0.483 18.460 19.000 -0.094 0.000 0.818 124 A HN 0.561 nan 8.150 nan 0.000 0.445 125 K N -0.331 120.041 120.400 -0.048 0.000 2.026 125 K HA -0.152 4.198 4.320 0.051 0.000 0.208 125 K C 2.210 178.824 176.600 0.025 0.000 1.048 125 K CA 1.651 57.916 56.287 -0.036 0.000 0.929 125 K CB -0.180 32.294 32.500 -0.043 0.000 0.713 125 K HN 0.554 nan 8.250 nan 0.000 0.439 126 K N 1.641 122.048 120.400 0.011 0.000 2.020 126 K HA -0.258 4.093 4.320 0.051 0.000 0.212 126 K C 1.862 178.475 176.600 0.020 0.000 1.050 126 K CA 1.993 58.289 56.287 0.015 0.000 0.929 126 K CB -0.037 32.467 32.500 0.007 0.000 0.714 126 K HN 0.136 nan 8.250 nan 0.000 0.443 127 E N -0.591 119.619 120.200 0.016 0.000 2.118 127 E HA -0.209 4.172 4.350 0.051 0.000 0.195 127 E C 1.863 178.466 176.600 0.004 0.000 0.992 127 E CA 1.371 57.776 56.400 0.008 0.000 0.804 127 E CB -0.180 29.516 29.700 -0.006 0.000 0.741 127 E HN 0.376 nan 8.360 nan 0.000 0.458 128 F N 1.131 120.994 119.950 -0.145 0.000 2.113 128 F HA -0.185 4.372 4.527 0.051 0.000 0.297 128 F C 2.028 177.721 175.800 -0.177 0.000 1.103 128 F CA 0.987 58.861 58.000 -0.210 0.000 1.248 128 F CB 0.038 38.860 39.000 -0.298 0.000 0.999 128 F HN -0.064 nan 8.300 nan 0.000 0.475 129 I N 0.746 121.332 120.570 0.027 0.000 2.286 129 I HA -0.257 3.944 4.170 0.051 0.000 0.248 129 I C 2.226 178.291 176.117 -0.085 0.000 1.115 129 I CA 1.455 62.726 61.300 -0.049 0.000 1.392 129 I CB -1.386 36.624 38.000 0.018 0.000 1.065 129 I HN 0.339 nan 8.210 nan 0.000 0.418 130 E N 0.838 121.010 120.200 -0.047 0.000 2.051 130 E HA -0.183 4.198 4.350 0.051 0.000 0.192 130 E C 2.370 178.969 176.600 -0.001 0.000 0.991 130 E CA 1.365 57.758 56.400 -0.012 0.000 0.799 130 E CB -0.099 29.609 29.700 0.013 0.000 0.748 130 E HN 0.478 nan 8.360 nan 0.000 0.449 131 A N 1.390 124.186 122.820 -0.040 0.000 1.873 131 A HA -0.217 4.134 4.320 0.051 0.000 0.218 131 A C 2.218 179.788 177.584 -0.024 0.000 1.193 131 A CA 1.344 53.397 52.037 0.026 0.000 0.629 131 A CB -0.847 18.039 19.000 -0.190 0.000 0.826 131 A HN 0.156 nan 8.150 nan 0.000 0.447 132 L N -0.957 120.113 121.223 -0.256 0.000 2.042 132 L HA -0.241 4.130 4.340 0.051 0.000 0.210 132 L C 2.624 179.506 176.870 0.020 0.000 1.076 132 L CA 1.925 56.628 54.840 -0.229 0.000 0.749 132 L CB -0.518 41.244 42.059 -0.495 0.000 0.893 132 L HN 0.390 nan 8.230 nan 0.000 0.432 133 K N 0.175 120.574 120.400 -0.000 0.000 2.057 133 K HA -0.153 4.198 4.320 0.051 0.000 0.207 133 K C 2.111 178.734 176.600 0.039 0.000 1.049 133 K CA 1.170 57.478 56.287 0.037 0.000 0.931 133 K CB -0.235 32.277 32.500 0.021 0.000 0.714 133 K HN 0.215 nan 8.250 nan 0.000 0.440 134 L N 0.855 122.109 121.223 0.052 0.000 2.079 134 L HA -0.217 4.154 4.340 0.051 0.000 0.210 134 L C 2.294 179.125 176.870 -0.065 0.000 1.081 134 L CA 1.118 55.982 54.840 0.040 0.000 0.752 134 L CB -0.396 41.725 42.059 0.103 0.000 0.896 134 L HN 0.187 nan 8.230 nan 0.000 0.433 135 L N -0.735 120.501 121.223 0.022 0.000 2.093 135 L HA -0.191 4.179 4.340 0.051 0.000 0.208 135 L C 2.507 179.394 176.870 0.030 0.000 1.085 135 L CA 1.182 56.031 54.840 0.015 0.000 0.755 135 L CB -0.420 41.772 42.059 0.222 0.000 0.904 135 L HN 0.251 nan 8.230 nan 0.000 0.435 136 E N -0.267 119.977 120.200 0.073 0.000 2.110 136 E HA -0.278 4.102 4.350 0.051 0.000 0.193 136 E C 2.064 178.582 176.600 -0.137 0.000 0.988 136 E CA 1.253 57.640 56.400 -0.021 0.000 0.804 136 E CB -0.001 29.744 29.700 0.074 0.000 0.745 136 E HN 0.451 nan 8.360 nan 0.000 0.458 137 E N 0.716 120.849 120.200 -0.111 0.000 2.072 137 E HA -0.250 4.131 4.350 0.051 0.000 0.190 137 E C 2.151 178.629 176.600 -0.204 0.000 0.982 137 E CA 0.970 57.295 56.400 -0.124 0.000 0.803 137 E CB 0.110 29.771 29.700 -0.065 0.000 0.755 137 E HN 0.029 nan 8.360 nan 0.000 0.453 138 Q N 0.854 120.457 119.800 -0.328 0.000 2.124 138 Q HA -0.172 4.199 4.340 0.051 0.000 0.202 138 Q C 2.117 177.875 176.000 -0.403 0.000 0.977 138 Q CA 1.279 56.795 55.803 -0.478 0.000 0.850 138 Q CB -0.469 27.571 28.738 -1.164 0.000 0.901 138 Q HN 0.373 nan 8.270 nan 0.000 0.429 139 L N -0.304 120.607 121.223 -0.521 0.000 2.083 139 L HA 0.068 4.439 4.340 0.051 0.000 0.209 139 L C 1.413 178.004 176.870 -0.464 0.000 1.083 139 L CA 2.027 56.360 54.840 -0.845 0.000 0.752 139 L CB -1.066 40.273 42.059 -1.200 0.000 0.899 139 L HN 0.466 nan 8.230 nan 0.000 0.433 140 G N -0.641 107.970 108.800 -0.314 0.000 2.651 140 G HA2 -0.512 3.479 3.960 0.051 0.000 0.315 140 G HA3 -0.512 3.479 3.960 0.051 0.000 0.315 140 G C 0.776 175.561 174.900 -0.191 0.000 1.258 140 G CA 0.605 45.586 45.100 -0.198 0.000 1.002 140 G HN 0.402 nan 8.290 nan 0.000 0.551 141 D N 1.110 121.420 120.400 -0.149 0.000 2.349 141 D HA 0.124 4.795 4.640 0.051 0.000 0.215 141 D C 1.218 177.432 176.300 -0.144 0.000 1.016 141 D CA 0.513 54.438 54.000 -0.125 0.000 0.870 141 D CB -0.071 40.678 40.800 -0.086 0.000 0.917 141 D HN 0.462 nan 8.370 nan 0.000 0.524 142 K N -0.490 119.801 120.400 -0.182 0.000 2.258 142 K HA 0.124 4.475 4.320 0.051 0.000 0.264 142 K C 1.298 177.774 176.600 -0.208 0.000 1.007 142 K CA -0.080 56.107 56.287 -0.166 0.000 0.941 142 K CB 1.021 33.428 32.500 -0.155 0.000 0.966 142 K HN -0.138 nan 8.250 nan 0.000 0.480 143 T N 1.199 115.623 114.554 -0.216 0.000 2.777 143 T HA -0.096 4.285 4.350 0.051 0.000 0.266 143 T C -0.006 174.388 174.700 -0.509 0.000 1.040 143 T CA 1.463 63.318 62.100 -0.409 0.000 1.141 143 T CB -0.099 68.453 68.868 -0.527 0.000 0.868 143 T HN 0.380 nan 8.240 nan 0.000 0.444 144 Y N -2.292 118.034 120.300 0.044 0.000 2.634 144 Y HA 0.474 5.055 4.550 0.052 0.000 0.340 144 Y C 0.489 176.381 175.900 -0.013 0.000 1.058 144 Y CA -2.029 56.167 58.100 0.161 0.000 1.081 144 Y CB 0.579 39.165 38.460 0.210 0.000 1.295 144 Y HN -0.140 nan 8.280 nan 0.000 0.487 145 F N 0.358 120.431 119.950 0.205 0.000 2.202 145 F HA -0.080 4.478 4.527 0.052 0.000 0.301 145 F C 2.201 178.055 175.800 0.091 0.000 1.082 145 F CA 1.901 59.901 58.000 0.001 0.000 1.313 145 F CB -0.409 38.537 39.000 -0.091 0.000 1.024 145 F HN 0.764 nan 8.300 nan 0.000 0.495 146 G N -1.093 107.914 108.800 0.345 0.000 2.920 146 G HA2 0.374 4.365 3.960 0.051 0.000 0.208 146 G HA3 0.374 4.365 3.960 0.051 0.000 0.208 146 G C 1.145 176.164 174.900 0.200 0.000 1.159 146 G CA 0.558 45.803 45.100 0.242 0.000 0.784 146 G HN 0.708 nan 8.290 nan 0.000 0.535 147 G N 0.572 109.494 108.800 0.204 0.000 2.936 147 G HA2 -0.263 3.728 3.960 0.051 0.000 0.237 147 G HA3 -0.263 3.728 3.960 0.051 0.000 0.237 147 G C 0.540 175.566 174.900 0.208 0.000 1.403 147 G CA 0.302 45.487 45.100 0.143 0.000 1.011 147 G HN 0.168 nan 8.290 nan 0.000 0.568 148 D N 2.418 122.930 120.400 0.187 0.000 2.349 148 D HA 0.169 4.839 4.640 0.051 0.000 0.215 148 D C 0.621 177.127 176.300 0.343 0.000 1.016 148 D CA 0.546 54.675 54.000 0.215 0.000 0.870 148 D CB 0.037 40.905 40.800 0.112 0.000 0.917 148 D HN 0.361 nan 8.370 nan 0.000 0.524 149 N N 0.279 119.144 118.700 0.275 0.000 2.262 149 N HA 0.267 5.037 4.740 0.051 0.000 0.295 149 N C -0.278 175.156 175.510 -0.127 0.000 1.161 149 N CA -0.604 52.473 53.050 0.046 0.000 0.767 149 N CB 2.304 40.807 38.487 0.027 0.000 1.499 149 N HN -0.097 nan 8.380 nan 0.000 0.476 150 L N 1.129 122.075 121.223 -0.462 0.000 2.578 150 L HA 0.152 4.523 4.340 0.051 0.000 0.279 150 L C 1.333 178.185 176.870 -0.030 0.000 1.227 150 L CA 0.382 55.025 54.840 -0.327 0.000 0.900 150 L CB 0.028 41.908 42.059 -0.299 0.000 1.144 150 L HN 0.635 nan 8.230 nan 0.000 0.496 151 G N 1.249 110.111 108.800 0.103 0.000 3.013 151 G HA2 0.286 4.276 3.960 0.051 0.000 0.278 151 G HA3 0.286 4.276 3.960 0.051 0.000 0.278 151 G C 0.012 175.056 174.900 0.240 0.000 1.353 151 G CA -0.550 44.656 45.100 0.176 0.000 1.043 151 G HN 0.496 nan 8.290 nan 0.000 0.523 152 F N -0.008 119.993 119.950 0.086 0.000 2.120 152 F HA -0.137 4.421 4.527 0.051 0.000 0.300 152 F C 2.576 178.426 175.800 0.083 0.000 1.095 152 F CA 1.776 59.823 58.000 0.079 0.000 1.249 152 F CB -0.161 38.886 39.000 0.079 0.000 0.995 152 F HN 0.032 nan 8.300 nan 0.000 0.480 153 V N 0.433 120.405 119.914 0.097 0.000 2.427 153 V HA -0.277 3.873 4.120 0.051 0.000 0.248 153 V C 2.177 178.203 176.094 -0.114 0.000 1.051 153 V CA 2.134 64.360 62.300 -0.124 0.000 1.048 153 V CB -0.705 31.034 31.823 -0.141 0.000 0.666 153 V HN 0.308 nan 8.190 nan 0.000 0.456 154 D N 0.202 120.689 120.400 0.145 0.000 2.097 154 D HA -0.161 4.510 4.640 0.051 0.000 0.195 154 D C 2.122 178.542 176.300 0.201 0.000 0.989 154 D CA 1.569 55.794 54.000 0.375 0.000 0.827 154 D CB -0.067 40.988 40.800 0.424 0.000 0.966 154 D HN 0.405 nan 8.370 nan 0.000 0.456 155 I N 1.658 122.280 120.570 0.087 0.000 2.208 155 I HA -0.261 3.940 4.170 0.051 0.000 0.245 155 I C 2.665 178.771 176.117 -0.019 0.000 1.097 155 I CA 1.054 62.371 61.300 0.029 0.000 1.363 155 I CB -0.209 37.822 38.000 0.051 0.000 1.051 155 I HN -0.078 nan 8.210 nan 0.000 0.413 156 A N 0.113 122.865 122.820 -0.114 0.000 1.930 156 A HA -0.168 4.183 4.320 0.051 0.000 0.217 156 A C 2.163 179.801 177.584 0.089 0.000 1.175 156 A CA 1.603 53.571 52.037 -0.114 0.000 0.627 156 A CB -0.447 18.369 19.000 -0.306 0.000 0.815 156 A HN 0.396 nan 8.150 nan 0.000 0.443 157 L N -1.598 119.704 121.223 0.132 0.000 2.349 157 L HA 0.193 4.563 4.340 0.051 0.000 0.200 157 L C 2.217 179.373 176.870 0.477 0.000 1.064 157 L CA 1.350 56.378 54.840 0.313 0.000 0.821 157 L CB -0.428 41.681 42.059 0.085 0.000 1.027 157 L HN 0.088 nan 8.230 nan 0.000 0.476 158 V N 1.421 121.578 119.914 0.406 0.000 2.453 158 V HA -0.170 3.981 4.120 0.051 0.000 0.252 158 V C -0.433 175.736 176.094 0.125 0.000 1.068 158 V CA 2.104 64.533 62.300 0.214 0.000 1.070 158 V CB -0.968 30.787 31.823 -0.113 0.000 0.664 158 V HN 0.330 nan 8.190 nan 0.000 0.461 159 P HA -0.163 nan 4.420 nan 0.000 0.216 159 P C 1.375 178.573 177.300 -0.169 0.000 1.150 159 P CA 1.683 64.693 63.100 -0.150 0.000 0.843 159 P CB -0.195 31.278 31.700 -0.379 0.000 0.787 160 F N -2.869 117.128 119.950 0.079 0.000 2.365 160 F HA -0.140 4.420 4.527 0.054 0.000 0.300 160 F C 2.328 178.268 175.800 0.233 0.000 1.090 160 F CA 0.839 58.951 58.000 0.187 0.000 1.408 160 F CB -1.367 37.818 39.000 0.308 0.000 1.060 160 F HN -0.076 nan 8.300 nan 0.000 0.534 161 Y N 1.649 121.933 120.300 -0.026 0.000 2.241 161 Y HA -0.319 4.261 4.550 0.051 0.000 0.286 161 Y C 2.718 178.560 175.900 -0.096 0.000 1.166 161 Y CA 1.873 59.651 58.100 -0.537 0.000 1.203 161 Y CB -0.943 37.326 38.460 -0.319 0.000 0.977 161 Y HN 0.168 nan 8.280 nan 0.000 0.529 162 T N -3.961 110.635 114.554 0.071 0.000 3.007 162 T HA -0.199 4.181 4.350 0.051 0.000 0.270 162 T C 1.242 176.079 174.700 0.228 0.000 1.107 162 T CA 1.132 63.289 62.100 0.095 0.000 1.118 162 T CB -0.705 68.270 68.868 0.177 0.000 0.889 162 T HN 0.440 nan 8.240 nan 0.000 0.506 163 W N -0.151 121.157 121.300 0.014 0.000 3.290 163 W HA 0.493 5.182 4.660 0.049 0.000 0.287 163 W C 1.044 177.478 176.519 -0.142 0.000 1.288 163 W CA -1.808 55.478 57.345 -0.097 0.000 1.725 163 W CB -0.591 28.730 29.460 -0.231 0.000 1.103 163 W HN 0.150 nan 8.180 nan 0.000 0.670 164 F N 1.079 121.045 119.950 0.026 0.000 2.171 164 F HA -0.163 4.395 4.527 0.051 0.000 0.300 164 F C 2.373 178.166 175.800 -0.011 0.000 1.090 164 F CA 1.137 59.202 58.000 0.108 0.000 1.293 164 F CB -1.039 38.028 39.000 0.111 0.000 1.013 164 F HN -0.059 nan 8.300 nan 0.000 0.486 165 K N 0.241 120.668 120.400 0.045 0.000 2.097 165 K HA -0.122 4.229 4.320 0.051 0.000 0.206 165 K C 2.244 178.686 176.600 -0.263 0.000 1.049 165 K CA 1.166 57.345 56.287 -0.180 0.000 0.933 165 K CB -0.190 32.130 32.500 -0.301 0.000 0.717 165 K HN 0.134 nan 8.250 nan 0.000 0.442 166 A N 0.548 123.347 122.820 -0.035 0.000 1.858 166 A HA -0.165 4.186 4.320 0.051 0.000 0.216 166 A C 1.908 179.728 177.584 0.393 0.000 1.190 166 A CA 1.415 53.600 52.037 0.248 0.000 0.617 166 A CB -0.964 18.203 19.000 0.279 0.000 0.827 166 A HN 0.400 nan 8.150 nan 0.000 0.443 167 Y N 0.413 120.932 120.300 0.365 0.000 2.128 167 Y HA -0.203 4.378 4.550 0.053 0.000 0.284 167 Y C 2.416 178.291 175.900 -0.042 0.000 1.154 167 Y CA 1.369 59.532 58.100 0.105 0.000 1.149 167 Y CB -1.057 37.266 38.460 -0.228 0.000 0.976 167 Y HN 0.476 nan 8.280 nan 0.000 0.505 168 E N -0.857 119.379 120.200 0.059 0.000 2.077 168 E HA -0.143 4.237 4.350 0.051 0.000 0.193 168 E C 2.101 178.645 176.600 -0.093 0.000 0.989 168 E CA 1.879 58.252 56.400 -0.045 0.000 0.800 168 E CB -0.221 29.437 29.700 -0.070 0.000 0.746 168 E HN 0.394 nan 8.360 nan 0.000 0.452 169 T N 0.411 114.840 114.554 -0.209 0.000 2.706 169 T HA -0.063 4.317 4.350 0.051 0.000 0.255 169 T C 1.426 175.986 174.700 -0.233 0.000 1.048 169 T CA 0.952 62.837 62.100 -0.358 0.000 1.153 169 T CB -0.344 68.081 68.868 -0.737 0.000 0.865 169 T HN 0.055 nan 8.240 nan 0.000 0.414 170 F N 1.259 121.283 119.950 0.125 0.000 2.502 170 F HA 0.269 4.827 4.527 0.051 0.000 0.298 170 F C 2.348 178.275 175.800 0.210 0.000 1.111 170 F CA 0.197 58.291 58.000 0.157 0.000 1.445 170 F CB -0.472 38.606 39.000 0.130 0.000 1.081 170 F HN 0.256 nan 8.300 nan 0.000 0.558 171 G N -1.458 107.524 108.800 0.303 0.000 3.277 171 G HA2 0.089 4.080 3.960 0.051 0.000 0.243 171 G HA3 0.089 4.080 3.960 0.051 0.000 0.243 171 G C 0.416 175.341 174.900 0.042 0.000 1.107 171 G CA 0.233 45.421 45.100 0.147 0.000 0.771 171 G HN 0.125 nan 8.290 nan 0.000 0.544 172 T N 0.173 114.744 114.554 0.027 0.000 3.720 172 T HA -0.194 4.187 4.350 0.051 0.000 0.381 172 T C -0.263 174.426 174.700 -0.018 0.000 0.763 172 T CA 1.143 63.240 62.100 -0.005 0.000 1.957 172 T CB -2.018 66.855 68.868 0.008 0.000 1.767 172 T HN 0.826 nan 8.240 nan 0.000 0.743 173 L N -2.504 118.700 121.223 -0.032 0.000 2.422 173 L HA 0.793 5.164 4.340 0.051 0.000 0.264 173 L C -0.375 176.479 176.870 -0.026 0.000 0.984 173 L CA -1.395 53.426 54.840 -0.031 0.000 0.819 173 L CB 1.549 43.581 42.059 -0.045 0.000 1.330 173 L HN -0.036 nan 8.230 nan 0.000 0.410 174 N N 1.952 120.648 118.700 -0.007 0.000 3.083 174 N HA 0.340 5.110 4.740 0.051 0.000 0.260 174 N C 0.803 176.330 175.510 0.027 0.000 1.163 174 N CA -0.077 52.978 53.050 0.009 0.000 1.060 174 N CB 0.147 38.643 38.487 0.015 0.000 1.345 174 N HN 0.862 nan 8.380 nan 0.000 0.515 175 I N 0.586 121.170 120.570 0.023 0.000 2.208 175 I HA -0.245 3.956 4.170 0.051 0.000 0.245 175 I C 1.967 178.160 176.117 0.127 0.000 1.097 175 I CA 1.013 62.339 61.300 0.043 0.000 1.363 175 I CB 0.068 38.042 38.000 -0.043 0.000 1.051 175 I HN 0.457 nan 8.210 nan 0.000 0.413 176 E N 0.572 120.863 120.200 0.152 0.000 2.110 176 E HA -0.210 4.171 4.350 0.051 0.000 0.193 176 E C 2.349 179.029 176.600 0.133 0.000 0.988 176 E CA 1.819 58.329 56.400 0.183 0.000 0.804 176 E CB -0.038 29.762 29.700 0.166 0.000 0.745 176 E HN 0.563 nan 8.360 nan 0.000 0.458 177 S N 0.345 116.100 115.700 0.092 0.000 2.425 177 S HA -0.056 4.445 4.470 0.051 0.000 0.225 177 S C 1.745 176.387 174.600 0.069 0.000 1.024 177 S CA 0.505 58.747 58.200 0.071 0.000 0.951 177 S CB 0.005 63.235 63.200 0.049 0.000 0.796 177 S HN 0.184 nan 8.310 nan 0.000 0.498 178 E N -0.035 120.205 120.200 0.067 0.000 2.112 178 E HA 0.060 4.441 4.350 0.051 0.000 0.190 178 E C 0.145 176.791 176.600 0.077 0.000 0.979 178 E CA 0.786 57.221 56.400 0.058 0.000 0.814 178 E CB 0.026 29.750 29.700 0.041 0.000 0.762 178 E HN 0.471 nan 8.360 nan 0.000 0.460 179 C N 2.062 121.430 119.300 0.113 0.000 3.163 179 C HA 0.229 4.720 4.460 0.051 0.000 0.228 179 C C -1.499 173.633 174.990 0.237 0.000 1.593 179 C CA -1.126 57.991 59.018 0.165 0.000 1.489 179 C CB 0.077 27.907 27.740 0.149 0.000 2.294 179 C HN 0.303 nan 8.230 nan 0.000 0.508 180 P HA -0.120 nan 4.420 nan 0.000 0.221 180 P C 1.337 178.748 177.300 0.186 0.000 1.150 180 P CA 1.374 64.580 63.100 0.177 0.000 0.800 180 P CB 0.293 32.062 31.700 0.115 0.000 0.787 181 K N -0.987 119.514 120.400 0.168 0.000 2.057 181 K HA -0.116 4.235 4.320 0.051 0.000 0.206 181 K C 2.143 178.869 176.600 0.210 0.000 1.050 181 K CA 1.085 57.451 56.287 0.131 0.000 0.935 181 K CB -0.661 31.882 32.500 0.072 0.000 0.715 181 K HN 0.073 nan 8.250 nan 0.000 0.439 182 F N 1.944 121.998 119.950 0.172 0.000 2.069 182 F HA -0.256 4.301 4.527 0.050 0.000 0.298 182 F C 1.971 177.998 175.800 0.378 0.000 1.113 182 F CA 1.216 59.395 58.000 0.298 0.000 1.214 182 F CB 0.010 39.200 39.000 0.317 0.000 0.978 182 F HN -0.109 nan 8.300 nan 0.000 0.474 183 I N 0.756 121.683 120.570 0.596 0.000 2.208 183 I HA -0.285 3.915 4.170 0.051 0.000 0.245 183 I C 2.753 178.939 176.117 0.115 0.000 1.097 183 I CA 1.479 63.020 61.300 0.401 0.000 1.363 183 I CB -2.244 35.997 38.000 0.402 0.000 1.051 183 I HN 0.241 nan 8.210 nan 0.000 0.413 184 A N -0.035 122.858 122.820 0.122 0.000 1.902 184 A HA -0.264 4.087 4.320 0.051 0.000 0.217 184 A C 2.249 179.811 177.584 -0.037 0.000 1.181 184 A CA 1.642 53.697 52.037 0.030 0.000 0.623 184 A CB -1.264 17.762 19.000 0.042 0.000 0.818 184 A HN 0.604 nan 8.150 nan 0.000 0.443 185 W N 0.816 122.007 121.300 -0.182 0.000 2.355 185 W HA -0.116 4.575 4.660 0.051 0.000 0.309 185 W C 2.324 178.686 176.519 -0.262 0.000 1.206 185 W CA 2.161 59.357 57.345 -0.249 0.000 1.284 185 W CB -0.386 28.874 29.460 -0.334 0.000 1.145 185 W HN 0.330 nan 8.180 nan 0.000 0.502 186 A N 0.667 123.052 122.820 -0.725 0.000 1.940 186 A HA -0.221 4.129 4.320 0.051 0.000 0.219 186 A C 1.971 179.013 177.584 -0.902 0.000 1.176 186 A CA 2.102 53.392 52.037 -1.245 0.000 0.631 186 A CB -0.735 17.426 19.000 -1.398 0.000 0.814 186 A HN 0.430 nan 8.150 nan 0.000 0.446 187 K N -0.779 119.279 120.400 -0.570 0.000 2.155 187 K HA -0.052 4.299 4.320 0.051 0.000 0.203 187 K C 2.301 178.746 176.600 -0.257 0.000 1.052 187 K CA 0.986 57.077 56.287 -0.327 0.000 0.948 187 K CB -0.140 32.267 32.500 -0.155 0.000 0.728 187 K HN 0.393 nan 8.250 nan 0.000 0.448 188 R N 0.322 120.654 120.500 -0.280 0.000 2.083 188 R HA -0.143 4.228 4.340 0.051 0.000 0.237 188 R C 2.475 178.703 176.300 -0.120 0.000 1.137 188 R CA 1.613 57.601 56.100 -0.187 0.000 0.951 188 R CB -0.710 29.451 30.300 -0.232 0.000 0.851 188 R HN 0.266 nan 8.270 nan 0.000 0.434 189 C N 0.681 119.796 119.300 -0.309 0.000 2.413 189 C HA -0.101 4.390 4.460 0.051 0.000 0.276 189 C C 2.400 177.274 174.990 -0.194 0.000 1.248 189 C CA 0.416 59.279 59.018 -0.259 0.000 1.742 189 C CB -0.862 26.537 27.740 -0.569 0.000 2.017 189 C HN 0.360 nan 8.230 nan 0.000 0.481 190 L N 0.688 121.778 121.223 -0.222 0.000 2.456 190 L HA -0.087 4.284 4.340 0.051 0.000 0.224 190 L C 2.494 179.319 176.870 -0.074 0.000 1.148 190 L CA 1.528 56.293 54.840 -0.125 0.000 0.825 190 L CB -0.860 41.143 42.059 -0.094 0.000 0.937 190 L HN 0.411 nan 8.230 nan 0.000 0.450 191 Q N -0.466 119.295 119.800 -0.066 0.000 2.389 191 Q HA 0.002 4.373 4.340 0.051 0.000 0.204 191 Q C 0.411 176.397 176.000 -0.023 0.000 0.944 191 Q CA 0.399 56.182 55.803 -0.034 0.000 0.908 191 Q CB 0.176 28.901 28.738 -0.022 0.000 1.002 191 Q HN 0.316 nan 8.270 nan 0.000 0.493 192 K N 1.498 121.877 120.400 -0.034 0.000 2.339 192 K HA 0.018 4.369 4.320 0.051 0.000 0.286 192 K C 0.925 177.497 176.600 -0.046 0.000 1.050 192 K CA 0.018 56.279 56.287 -0.043 0.000 0.956 192 K CB 1.026 33.473 32.500 -0.088 0.000 0.990 192 K HN 0.172 nan 8.250 nan 0.000 0.475 193 E N 2.039 122.218 120.200 -0.035 0.000 2.085 193 E HA -0.229 4.152 4.350 0.051 0.000 0.194 193 E C 1.366 177.946 176.600 -0.032 0.000 0.994 193 E CA 1.839 58.220 56.400 -0.031 0.000 0.801 193 E CB 0.272 29.957 29.700 -0.024 0.000 0.743 193 E HN 0.649 nan 8.360 nan 0.000 0.453 194 S N -0.446 115.231 115.700 -0.037 0.000 2.400 194 S HA -0.127 4.373 4.470 0.051 0.000 0.232 194 S C 1.996 176.577 174.600 -0.033 0.000 1.025 194 S CA 1.347 59.528 58.200 -0.032 0.000 0.993 194 S CB -0.270 62.904 63.200 -0.044 0.000 0.808 194 S HN 0.143 nan 8.310 nan 0.000 0.478 195 V N 2.063 121.947 119.914 -0.050 0.000 2.374 195 V HA 0.135 4.286 4.120 0.051 0.000 0.241 195 V C 3.131 179.202 176.094 -0.038 0.000 1.034 195 V CA 1.149 63.417 62.300 -0.053 0.000 1.037 195 V CB -1.400 30.370 31.823 -0.090 0.000 0.682 195 V HN 0.614 nan 8.190 nan 0.000 0.463 196 A N 0.059 122.856 122.820 -0.039 0.000 1.917 196 A HA -0.289 4.062 4.320 0.051 0.000 0.219 196 A C 2.216 179.784 177.584 -0.028 0.000 1.182 196 A CA 2.238 54.257 52.037 -0.029 0.000 0.633 196 A CB -0.513 18.469 19.000 -0.030 0.000 0.819 196 A HN 0.527 nan 8.150 nan 0.000 0.448 197 K N -0.433 119.950 120.400 -0.028 0.000 2.362 197 K HA 0.019 4.370 4.320 0.051 0.000 0.200 197 K C 1.720 178.304 176.600 -0.026 0.000 1.046 197 K CA 1.161 57.429 56.287 -0.031 0.000 0.952 197 K CB 0.011 32.497 32.500 -0.024 0.000 0.753 197 K HN 0.444 nan 8.250 nan 0.000 0.466 198 S N -0.037 115.657 115.700 -0.010 0.000 2.514 198 S HA 0.208 4.709 4.470 0.051 0.000 0.223 198 S C 0.311 174.914 174.600 0.005 0.000 1.046 198 S CA -0.114 58.090 58.200 0.008 0.000 0.914 198 S CB 0.482 63.692 63.200 0.017 0.000 0.807 198 S HN 0.073 nan 8.310 nan 0.000 0.497 199 L N 3.601 124.827 121.223 0.004 0.000 2.317 199 L HA 0.492 4.863 4.340 0.051 0.000 0.281 199 L C -2.371 174.520 176.870 0.036 0.000 1.024 199 L CA -2.100 52.757 54.840 0.029 0.000 0.810 199 L CB 0.913 42.994 42.059 0.035 0.000 1.240 199 L HN 0.012 nan 8.230 nan 0.000 0.427 200 P HA 0.139 nan 4.420 nan 0.000 0.274 200 P C -1.031 176.317 177.300 0.080 0.000 1.237 200 P CA -0.551 62.601 63.100 0.088 0.000 0.793 200 P CB 0.796 32.660 31.700 0.274 0.000 0.977 201 D N 0.887 121.315 120.400 0.047 0.000 2.423 201 D HA -0.010 4.661 4.640 0.051 0.000 0.238 201 D C 1.558 177.893 176.300 0.060 0.000 1.142 201 D CA 0.154 54.180 54.000 0.043 0.000 0.884 201 D CB 0.507 41.320 40.800 0.021 0.000 1.199 201 D HN 0.368 nan 8.370 nan 0.000 0.438 202 Q N 0.888 120.697 119.800 0.014 0.000 2.152 202 Q HA -0.286 4.085 4.340 0.051 0.000 0.206 202 Q C 1.651 177.690 176.000 0.065 0.000 0.985 202 Q CA 1.443 57.243 55.803 -0.005 0.000 0.863 202 Q CB 0.024 28.706 28.738 -0.093 0.000 0.904 202 Q HN 0.386 nan 8.270 nan 0.000 0.422 203 Q N 0.967 120.811 119.800 0.074 0.000 2.079 203 Q HA -0.128 4.243 4.340 0.051 0.000 0.200 203 Q C 1.593 177.691 176.000 0.162 0.000 0.974 203 Q CA 1.581 57.462 55.803 0.129 0.000 0.840 203 Q CB 0.152 28.938 28.738 0.081 0.000 0.898 203 Q HN 0.180 nan 8.270 nan 0.000 0.430 204 K N -0.901 119.579 120.400 0.133 0.000 2.057 204 K HA -0.069 4.281 4.320 0.051 0.000 0.206 204 K C 2.024 178.835 176.600 0.352 0.000 1.050 204 K CA 1.337 57.734 56.287 0.183 0.000 0.935 204 K CB -0.092 32.446 32.500 0.064 0.000 0.715 204 K HN 0.069 nan 8.250 nan 0.000 0.439 205 V N 0.879 120.959 119.914 0.277 0.000 2.295 205 V HA -0.283 3.867 4.120 0.051 0.000 0.246 205 V C 2.109 178.248 176.094 0.075 0.000 1.049 205 V CA 1.782 64.139 62.300 0.095 0.000 1.024 205 V CB -0.636 31.133 31.823 -0.091 0.000 0.648 205 V HN 0.278 nan 8.190 nan 0.000 0.447 206 Y N 1.634 121.914 120.300 -0.035 0.000 2.114 206 Y HA -0.299 4.283 4.550 0.053 0.000 0.282 206 Y C 2.478 178.386 175.900 0.013 0.000 1.165 206 Y CA 2.160 60.244 58.100 -0.027 0.000 1.148 206 Y CB -0.490 37.951 38.460 -0.033 0.000 0.972 206 Y HN 0.436 nan 8.280 nan 0.000 0.504 207 E N -0.910 119.232 120.200 -0.098 0.000 2.077 207 E HA -0.215 4.166 4.350 0.051 0.000 0.193 207 E C 2.072 178.615 176.600 -0.095 0.000 0.989 207 E CA 1.379 57.676 56.400 -0.172 0.000 0.800 207 E CB -0.644 29.041 29.700 -0.024 0.000 0.746 207 E HN 0.581 nan 8.360 nan 0.000 0.452 208 F N 1.653 121.556 119.950 -0.078 0.000 2.134 208 F HA -0.180 4.376 4.527 0.047 0.000 0.299 208 F C 1.954 177.617 175.800 -0.228 0.000 1.097 208 F CA 1.284 59.228 58.000 -0.093 0.000 1.264 208 F CB -0.190 38.714 39.000 -0.160 0.000 1.001 208 F HN -0.111 nan 8.300 nan 0.000 0.479 209 I N 0.217 120.431 120.570 -0.592 0.000 2.208 209 I HA -0.362 3.839 4.170 0.051 0.000 0.245 209 I C 2.525 178.169 176.117 -0.789 0.000 1.097 209 I CA 1.772 62.574 61.300 -0.830 0.000 1.363 209 I CB -0.436 37.198 38.000 -0.611 0.000 1.051 209 I HN 0.272 nan 8.210 nan 0.000 0.413 210 M N -0.066 119.190 119.600 -0.572 0.000 2.159 210 M HA -0.225 4.285 4.480 0.051 0.000 0.263 210 M C 1.654 177.705 176.300 -0.415 0.000 1.063 210 M CA 1.623 56.632 55.300 -0.484 0.000 1.110 210 M CB -0.473 31.937 32.600 -0.318 0.000 1.374 210 M HN 0.173 nan 8.290 nan 0.000 0.411 211 D N 0.318 120.485 120.400 -0.388 0.000 2.178 211 D HA -0.066 4.605 4.640 0.051 0.000 0.201 211 D C 1.098 177.194 176.300 -0.339 0.000 0.980 211 D CA 1.153 54.981 54.000 -0.287 0.000 0.842 211 D CB -0.021 40.675 40.800 -0.172 0.000 0.948 211 D HN 0.249 nan 8.370 nan 0.000 0.472 212 L N 0.625 121.518 121.223 -0.550 0.000 2.848 212 L HA 0.199 4.570 4.340 0.051 0.000 0.240 212 L C 1.772 178.397 176.870 -0.408 0.000 1.232 212 L CA -0.045 54.514 54.840 -0.467 0.000 1.031 212 L CB 0.144 41.821 42.059 -0.637 0.000 1.338 212 L HN -0.084 nan 8.230 nan 0.000 0.509 213 R N -0.672 119.574 120.500 -0.423 0.000 2.096 213 R HA -0.200 4.171 4.340 0.051 0.000 0.235 213 R C 1.970 178.105 176.300 -0.275 0.000 1.127 213 R CA 1.591 57.423 56.100 -0.446 0.000 0.968 213 R CB -0.369 29.666 30.300 -0.442 0.000 0.861 213 R HN 0.107 nan 8.270 nan 0.000 0.440 214 K N 1.273 121.559 120.400 -0.189 0.000 1.985 214 K HA -0.086 4.265 4.320 0.051 0.000 0.210 214 K C 1.919 178.480 176.600 -0.066 0.000 1.047 214 K CA 1.748 57.970 56.287 -0.109 0.000 0.932 214 K CB -0.006 32.443 32.500 -0.084 0.000 0.716 214 K HN 0.153 nan 8.250 nan 0.000 0.439 215 K N 0.046 120.409 120.400 -0.062 0.000 2.152 215 K HA -0.121 4.229 4.320 0.051 0.000 0.206 215 K C 1.836 178.469 176.600 0.055 0.000 1.048 215 K CA 1.465 57.751 56.287 -0.002 0.000 0.933 215 K CB -0.091 32.411 32.500 0.002 0.000 0.721 215 K HN 0.224 nan 8.250 nan 0.000 0.447 216 L N -0.591 120.647 121.223 0.025 0.000 2.567 216 L HA 0.098 4.469 4.340 0.051 0.000 0.225 216 L C 0.906 177.909 176.870 0.221 0.000 1.119 216 L CA 0.200 55.138 54.840 0.165 0.000 0.871 216 L CB 0.198 42.305 42.059 0.079 0.000 1.036 216 L HN 0.366 nan 8.230 nan 0.000 0.459 217 G N 1.476 110.320 108.800 0.072 0.000 2.221 217 G HA2 -0.282 3.709 3.960 0.051 0.000 0.265 217 G HA3 -0.282 3.709 3.960 0.051 0.000 0.265 217 G C 0.155 175.115 174.900 0.100 0.000 1.041 217 G CA -0.099 45.053 45.100 0.088 0.000 0.807 217 G HN 0.318 nan 8.290 nan 0.000 0.502 218 I N -0.252 120.251 120.570 -0.111 0.000 2.441 218 I HA 0.501 4.701 4.170 0.051 0.000 0.287 218 I C 0.865 176.911 176.117 -0.118 0.000 1.049 218 I CA -0.340 60.831 61.300 -0.214 0.000 1.381 218 I CB 0.745 38.308 38.000 -0.729 0.000 1.409 218 I HN 0.323 nan 8.210 nan 0.000 0.523 219 E N 0.000 120.182 120.200 -0.030 0.000 2.725 219 E HA 0.000 4.381 4.350 0.051 0.000 0.291 219 E CA 0.000 56.432 56.400 0.054 0.000 0.976 219 E CB 0.000 29.760 29.700 0.100 0.000 0.812 219 E HN 0.000 nan 8.360 nan 0.000 0.440