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 2yzk_1_A DATA FIRST_RESID 2 DATA SEQUENCE LAKVLKKRGA VLRGDFVLSS GRRSSVYIDX RRLLGDESSY SVALDLLLEV DATA SEQUENCE GGQDLARSSA VIGVATGGLP WAAXLALRLS KPLGYVRPER KGHGTLSQVE DATA SEQUENCE GDPPKGRVVV VDDVATTGTS IAKSIEVLRS NGYTVGTALV LVDRGEGAGE DATA SEQUENCE LLARXGVRLV SVATLKTILE KLGWGG 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.861 176.870 -0.015 0.000 1.165 2 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 2 L CB 0.000 42.024 42.059 -0.058 0.000 0.961 3 A N 1.258 124.069 122.820 -0.016 0.000 1.923 3 A HA -0.343 3.977 4.320 0.001 0.000 0.222 3 A C 1.982 179.579 177.584 0.022 0.000 1.258 3 A CA 2.826 54.863 52.037 0.000 0.000 0.670 3 A CB -0.579 18.425 19.000 0.007 0.000 0.834 3 A HN 0.469 nan 8.150 nan 0.000 0.470 4 K N -0.953 119.459 120.400 0.021 0.000 2.002 4 K HA -0.080 4.240 4.320 0.001 0.000 0.209 4 K C 1.911 178.528 176.600 0.030 0.000 1.048 4 K CA 1.542 57.845 56.287 0.028 0.000 0.930 4 K CB -0.501 32.011 32.500 0.021 0.000 0.714 4 K HN 0.349 nan 8.250 nan 0.000 0.438 5 V N 2.126 122.054 119.914 0.023 0.000 2.407 5 V HA -0.228 3.892 4.120 0.001 0.000 0.248 5 V C 2.267 178.383 176.094 0.038 0.000 1.055 5 V CA 1.554 63.871 62.300 0.029 0.000 1.049 5 V CB -0.531 31.309 31.823 0.027 0.000 0.662 5 V HN 0.269 nan 8.190 nan 0.000 0.455 6 L N -0.169 121.071 121.223 0.029 0.000 2.046 6 L HA -0.214 4.126 4.340 0.001 0.000 0.208 6 L C 2.618 179.521 176.870 0.054 0.000 1.077 6 L CA 2.009 56.868 54.840 0.031 0.000 0.747 6 L CB -0.640 41.419 42.059 -0.001 0.000 0.896 6 L HN 0.305 nan 8.230 nan 0.000 0.432 7 K N 0.194 120.633 120.400 0.065 0.000 2.057 7 K HA -0.180 4.140 4.320 0.001 0.000 0.207 7 K C 2.217 178.863 176.600 0.078 0.000 1.049 7 K CA 1.110 57.453 56.287 0.093 0.000 0.931 7 K CB 0.154 32.714 32.500 0.101 0.000 0.714 7 K HN 0.096 nan 8.250 nan 0.000 0.440 8 K N 0.529 120.965 120.400 0.059 0.000 2.063 8 K HA -0.127 4.194 4.320 0.001 0.000 0.208 8 K C 1.913 178.544 176.600 0.052 0.000 1.048 8 K CA 1.193 57.509 56.287 0.049 0.000 0.928 8 K CB -0.156 32.366 32.500 0.037 0.000 0.713 8 K HN 0.160 nan 8.250 nan 0.000 0.442 9 R N -0.253 120.281 120.500 0.058 0.000 2.310 9 R HA 0.059 4.399 4.340 0.001 0.000 0.202 9 R C 0.879 177.223 176.300 0.072 0.000 0.933 9 R CA 0.614 56.752 56.100 0.063 0.000 1.054 9 R CB -0.177 30.167 30.300 0.073 0.000 0.985 9 R HN 0.494 nan 8.270 nan 0.000 0.489 10 G N 0.550 109.398 108.800 0.080 0.000 2.160 10 G HA2 -0.352 3.609 3.960 0.001 0.000 0.251 10 G HA3 -0.352 3.609 3.960 0.001 0.000 0.251 10 G C 0.904 175.863 174.900 0.097 0.000 1.008 10 G CA 0.495 45.653 45.100 0.096 0.000 0.724 10 G HN 0.446 nan 8.290 nan 0.000 0.514 11 A N -1.205 121.661 122.820 0.078 0.000 2.168 11 A HA 0.532 4.852 4.320 0.001 0.000 0.215 11 A C 1.062 178.659 177.584 0.022 0.000 1.152 11 A CA 1.541 53.611 52.037 0.055 0.000 0.716 11 A CB 0.362 19.388 19.000 0.043 0.000 0.794 11 A HN 1.120 nan 8.150 nan 0.000 0.465 12 V N 0.779 120.724 119.914 0.052 0.000 2.419 12 V HA 0.410 4.530 4.120 0.001 0.000 0.287 12 V C -1.010 175.199 176.094 0.193 0.000 1.017 12 V CA -0.482 61.834 62.300 0.026 0.000 0.844 12 V CB 1.244 33.048 31.823 -0.032 0.000 1.011 12 V HN 0.358 nan 8.190 nan 0.000 0.429 13 L N 4.966 126.330 121.223 0.236 0.000 2.322 13 L HA 0.739 5.080 4.340 0.001 0.000 0.281 13 L C -0.066 177.170 176.870 0.611 0.000 1.014 13 L CA -0.439 54.623 54.840 0.370 0.000 0.815 13 L CB 1.643 43.869 42.059 0.279 0.000 1.247 13 L HN 0.657 nan 8.230 nan 0.000 0.421 14 R N 3.098 123.948 120.500 0.584 0.000 2.390 14 R HA 0.762 5.102 4.340 0.001 0.000 0.291 14 R C -0.062 176.478 176.300 0.400 0.000 1.070 14 R CA 0.688 57.092 56.100 0.507 0.000 1.014 14 R CB 0.904 31.228 30.300 0.040 0.000 1.007 14 R HN 0.933 nan 8.270 nan 0.000 0.466 15 G N 1.533 110.510 108.800 0.294 0.000 2.393 15 G HA2 0.139 4.099 3.960 0.001 0.000 0.264 15 G HA3 0.139 4.099 3.960 0.001 0.000 0.264 15 G C -1.804 172.774 174.900 -0.536 0.000 1.221 15 G CA -0.365 44.594 45.100 -0.234 0.000 0.912 15 G HN 0.544 nan 8.290 nan 0.000 0.483 16 D N -0.115 119.647 120.400 -1.063 0.000 2.421 16 D HA 0.666 5.306 4.640 0.001 0.000 0.254 16 D C -1.186 174.643 176.300 -0.785 0.000 1.238 16 D CA -0.330 53.298 54.000 -0.620 0.000 0.919 16 D CB 0.566 41.179 40.800 -0.313 0.000 1.152 16 D HN 0.185 nan 8.370 nan 0.000 0.552 17 F N 1.243 121.251 119.950 0.098 0.000 2.631 17 F HA 0.683 5.210 4.527 0.000 0.000 0.328 17 F C -0.050 175.803 175.800 0.088 0.000 1.067 17 F CA -1.174 56.889 58.000 0.105 0.000 0.969 17 F CB 1.582 40.695 39.000 0.188 0.000 1.332 17 F HN -0.084 nan 8.300 nan 0.000 0.490 18 V N 2.722 122.812 119.914 0.295 0.000 2.531 18 V HA 0.462 4.582 4.120 0.001 0.000 0.301 18 V C -0.330 175.866 176.094 0.171 0.000 1.034 18 V CA -0.772 61.633 62.300 0.175 0.000 0.865 18 V CB 1.645 33.538 31.823 0.116 0.000 0.995 18 V HN 0.525 nan 8.190 nan 0.000 0.424 19 L N 2.947 124.242 121.223 0.121 0.000 2.387 19 L HA 0.423 4.763 4.340 0.001 0.000 0.266 19 L C 1.674 178.576 176.870 0.053 0.000 1.059 19 L CA -0.408 54.479 54.840 0.079 0.000 0.801 19 L CB 1.599 43.681 42.059 0.038 0.000 1.223 19 L HN 0.786 nan 8.230 nan 0.000 0.456 20 S N -1.438 114.283 115.700 0.035 0.000 2.500 20 S HA -0.143 4.328 4.470 0.001 0.000 0.239 20 S C 1.581 176.191 174.600 0.017 0.000 0.989 20 S CA 0.880 59.095 58.200 0.026 0.000 0.951 20 S CB -0.446 62.763 63.200 0.015 0.000 0.759 20 S HN 0.794 nan 8.310 nan 0.000 0.523 21 S N 0.271 115.979 115.700 0.013 0.000 2.496 21 S HA 0.429 4.900 4.470 0.001 0.000 0.224 21 S C 1.748 176.358 174.600 0.016 0.000 0.996 21 S CA 0.566 58.771 58.200 0.009 0.000 0.927 21 S CB -0.556 62.645 63.200 0.001 0.000 0.774 21 S HN 1.373 nan 8.310 nan 0.000 0.524 22 G N 1.110 109.926 108.800 0.027 0.000 2.213 22 G HA2 -0.220 3.740 3.960 0.001 0.000 0.226 22 G HA3 -0.220 3.740 3.960 0.001 0.000 0.226 22 G C 0.177 175.098 174.900 0.036 0.000 0.992 22 G CA -0.247 44.872 45.100 0.030 0.000 0.632 22 G HN 0.550 nan 8.290 nan 0.000 0.511 23 R N 0.572 121.093 120.500 0.036 0.000 2.539 23 R HA 0.502 4.842 4.340 0.001 0.000 0.275 23 R C 0.685 177.023 176.300 0.063 0.000 1.077 23 R CA -0.437 55.688 56.100 0.041 0.000 1.097 23 R CB 0.692 31.011 30.300 0.032 0.000 1.018 23 R HN 0.309 nan 8.270 nan 0.000 0.483 24 R N 0.927 121.466 120.500 0.065 0.000 2.410 24 R HA 0.202 4.542 4.340 0.001 0.000 0.288 24 R C -0.851 175.513 176.300 0.107 0.000 1.051 24 R CA -0.005 56.146 56.100 0.084 0.000 1.021 24 R CB 1.263 31.599 30.300 0.060 0.000 1.032 24 R HN 0.535 nan 8.270 nan 0.000 0.481 25 S N 0.769 116.569 115.700 0.165 0.000 2.549 25 S HA 0.182 4.652 4.470 0.001 0.000 0.280 25 S C 0.346 175.122 174.600 0.294 0.000 1.109 25 S CA -0.599 57.727 58.200 0.209 0.000 0.905 25 S CB 1.717 65.042 63.200 0.208 0.000 1.081 25 S HN 0.705 nan 8.310 nan 0.000 0.477 26 S N 2.303 118.191 115.700 0.313 0.000 2.575 26 S HA 0.271 4.741 4.470 0.001 0.000 0.215 26 S C 0.353 175.346 174.600 0.654 0.000 0.966 26 S CA -0.107 58.324 58.200 0.384 0.000 0.911 26 S CB 0.108 63.542 63.200 0.389 0.000 0.780 26 S HN 0.725 nan 8.310 nan 0.000 0.514 27 V N 0.962 121.211 119.914 0.559 0.000 2.789 27 V HA 0.674 4.794 4.120 0.001 0.000 0.311 27 V C -2.055 174.143 176.094 0.175 0.000 1.073 27 V CA -1.198 61.349 62.300 0.412 0.000 0.921 27 V CB 2.120 33.809 31.823 -0.223 0.000 1.009 27 V HN 0.436 nan 8.190 nan 0.000 0.426 28 Y N 6.411 126.588 120.300 -0.205 0.000 2.350 28 Y HA 0.664 5.215 4.550 0.000 0.000 0.338 28 Y C -0.457 175.268 175.900 -0.293 0.000 0.961 28 Y CA -0.975 56.779 58.100 -0.576 0.000 1.100 28 Y CB 1.484 39.181 38.460 -1.272 0.000 1.179 28 Y HN 0.527 nan 8.280 nan 0.000 0.454 29 I N 5.849 125.993 120.570 -0.709 0.000 2.377 29 I HA 0.306 4.476 4.170 0.001 0.000 0.293 29 I C -0.516 175.344 176.117 -0.428 0.000 0.987 29 I CA -0.232 60.810 61.300 -0.430 0.000 1.185 29 I CB 1.512 39.298 38.000 -0.356 0.000 1.341 29 I HN 0.701 nan 8.210 nan 0.000 0.455 33 R N 1.266 121.844 120.500 0.130 0.000 2.285 33 R HA 0.071 4.412 4.340 0.001 0.000 0.213 33 R C 1.650 178.033 176.300 0.137 0.000 1.068 33 R CA 0.919 57.085 56.100 0.110 0.000 1.004 33 R CB -0.099 30.258 30.300 0.095 0.000 0.873 33 R HN 0.171 nan 8.270 nan 0.000 0.467 34 L N 0.277 121.627 121.223 0.212 0.000 2.313 34 L HA -0.084 4.257 4.340 0.001 0.000 0.214 34 L C 1.969 179.005 176.870 0.276 0.000 1.119 34 L CA 0.710 55.710 54.840 0.267 0.000 0.809 34 L CB -0.290 42.016 42.059 0.411 0.000 0.933 34 L HN 0.203 nan 8.230 nan 0.000 0.449 35 L N -0.138 121.189 121.223 0.173 0.000 2.201 35 L HA -0.068 4.272 4.340 0.001 0.000 0.212 35 L C 2.251 179.217 176.870 0.159 0.000 1.105 35 L CA 0.978 55.852 54.840 0.057 0.000 0.775 35 L CB -0.770 41.177 42.059 -0.187 0.000 0.913 35 L HN 0.287 nan 8.230 nan 0.000 0.440 36 G N -0.926 107.939 108.800 0.109 0.000 3.155 36 G HA2 -0.064 3.896 3.960 0.001 0.000 0.213 36 G HA3 -0.064 3.896 3.960 0.001 0.000 0.213 36 G C -0.468 174.476 174.900 0.073 0.000 1.196 36 G CA 0.062 45.211 45.100 0.082 0.000 0.846 36 G HN 0.291 nan 8.290 nan 0.000 0.516 37 D N -1.198 119.250 120.400 0.081 0.000 2.616 37 D HA 0.136 4.776 4.640 0.001 0.000 0.238 37 D C 1.088 177.230 176.300 -0.263 0.000 1.354 37 D CA -0.612 53.366 54.000 -0.037 0.000 0.970 37 D CB 1.082 41.873 40.800 -0.015 0.000 1.369 37 D HN -0.130 nan 8.370 nan 0.000 0.585 38 E N 2.236 122.169 120.200 -0.446 0.000 2.130 38 E HA -0.218 4.132 4.350 0.001 0.000 0.196 38 E C 1.319 177.492 176.600 -0.711 0.000 0.998 38 E CA 1.249 57.031 56.400 -1.031 0.000 0.806 38 E CB 0.095 29.491 29.700 -0.506 0.000 0.738 38 E HN 0.422 nan 8.360 nan 0.000 0.459 39 S N -0.363 115.141 115.700 -0.326 0.000 2.370 39 S HA -0.132 4.338 4.470 0.001 0.000 0.226 39 S C 2.167 176.688 174.600 -0.130 0.000 1.033 39 S CA 1.838 59.930 58.200 -0.180 0.000 1.011 39 S CB -0.168 62.974 63.200 -0.097 0.000 0.852 39 S HN 0.285 nan 8.310 nan 0.000 0.457 40 S N 0.749 116.388 115.700 -0.101 0.000 2.357 40 S HA -0.044 4.426 4.470 0.001 0.000 0.221 40 S C 1.781 176.464 174.600 0.138 0.000 1.031 40 S CA 1.373 59.587 58.200 0.023 0.000 0.982 40 S CB -0.693 62.547 63.200 0.067 0.000 0.853 40 S HN 0.904 nan 8.310 nan 0.000 0.458 41 Y N 1.665 122.052 120.300 0.145 0.000 2.352 41 Y HA 0.180 4.731 4.550 0.000 0.000 0.292 41 Y C 2.103 178.129 175.900 0.210 0.000 1.136 41 Y CA 0.441 58.689 58.100 0.248 0.000 1.227 41 Y CB -1.130 37.379 38.460 0.082 0.000 0.991 41 Y HN 0.051 nan 8.280 nan 0.000 0.545 42 S N 0.358 116.166 115.700 0.180 0.000 2.383 42 S HA -0.120 4.351 4.470 0.001 0.000 0.227 42 S C 2.119 176.801 174.600 0.137 0.000 1.026 42 S CA 1.305 59.610 58.200 0.175 0.000 0.981 42 S CB -0.606 62.593 63.200 -0.003 0.000 0.818 42 S HN 0.373 nan 8.310 nan 0.000 0.472 43 V N 1.982 121.950 119.914 0.089 0.000 2.343 43 V HA -0.186 3.934 4.120 0.001 0.000 0.247 43 V C 2.624 178.762 176.094 0.073 0.000 1.051 43 V CA 1.700 64.037 62.300 0.061 0.000 1.036 43 V CB -1.161 30.683 31.823 0.035 0.000 0.654 43 V HN 0.528 nan 8.190 nan 0.000 0.451 44 A N -0.278 122.613 122.820 0.119 0.000 1.902 44 A HA -0.157 4.164 4.320 0.001 0.000 0.217 44 A C 2.227 179.852 177.584 0.068 0.000 1.181 44 A CA 1.783 53.848 52.037 0.046 0.000 0.623 44 A CB -0.545 18.474 19.000 0.031 0.000 0.818 44 A HN 0.491 nan 8.150 nan 0.000 0.443 45 L N -0.487 120.870 121.223 0.223 0.000 2.046 45 L HA -0.194 4.146 4.340 0.001 0.000 0.208 45 L C 2.093 179.024 176.870 0.102 0.000 1.077 45 L CA 1.466 56.426 54.840 0.200 0.000 0.747 45 L CB -0.660 41.552 42.059 0.254 0.000 0.896 45 L HN 0.345 nan 8.230 nan 0.000 0.432 46 D N 0.083 120.535 120.400 0.087 0.000 2.144 46 D HA -0.150 4.490 4.640 0.001 0.000 0.199 46 D C 2.379 178.693 176.300 0.023 0.000 0.984 46 D CA 1.169 55.199 54.000 0.050 0.000 0.834 46 D CB -0.082 40.744 40.800 0.043 0.000 0.955 46 D HN 0.300 nan 8.370 nan 0.000 0.465 47 L N 0.220 121.448 121.223 0.009 0.000 2.093 47 L HA -0.095 4.245 4.340 0.001 0.000 0.208 47 L C 2.544 179.396 176.870 -0.030 0.000 1.085 47 L CA 0.453 55.282 54.840 -0.018 0.000 0.755 47 L CB -0.251 41.785 42.059 -0.037 0.000 0.904 47 L HN 0.013 nan 8.230 nan 0.000 0.435 48 L N -0.618 120.585 121.223 -0.033 0.000 2.056 48 L HA -0.222 4.119 4.340 0.001 0.000 0.207 48 L C 2.469 179.333 176.870 -0.011 0.000 1.078 48 L CA 1.134 55.950 54.840 -0.040 0.000 0.749 48 L CB -0.338 41.697 42.059 -0.039 0.000 0.901 48 L HN 0.243 nan 8.230 nan 0.000 0.433 49 L N -0.493 120.736 121.223 0.010 0.000 2.046 49 L HA -0.226 4.114 4.340 0.001 0.000 0.208 49 L C 2.620 179.493 176.870 0.005 0.000 1.077 49 L CA 1.312 56.161 54.840 0.014 0.000 0.747 49 L CB -0.447 41.628 42.059 0.026 0.000 0.896 49 L HN 0.338 nan 8.230 nan 0.000 0.432 50 E N 0.345 120.545 120.200 0.001 0.000 2.031 50 E HA -0.217 4.133 4.350 0.001 0.000 0.193 50 E C 2.140 178.734 176.600 -0.010 0.000 0.994 50 E CA 2.090 58.488 56.400 -0.004 0.000 0.800 50 E CB 0.053 29.749 29.700 -0.006 0.000 0.752 50 E HN 0.378 nan 8.360 nan 0.000 0.447 51 V N -1.514 118.388 119.914 -0.019 0.000 2.667 51 V HA 0.068 4.189 4.120 0.001 0.000 0.252 51 V C 2.261 178.343 176.094 -0.020 0.000 1.065 51 V CA 1.610 63.896 62.300 -0.024 0.000 1.083 51 V CB -1.034 30.766 31.823 -0.037 0.000 0.692 51 V HN 0.311 nan 8.190 nan 0.000 0.468 52 G N 0.341 109.131 108.800 -0.017 0.000 2.448 52 G HA2 0.247 4.208 3.960 0.001 0.000 0.219 52 G HA3 0.247 4.208 3.960 0.001 0.000 0.219 52 G C 1.236 176.133 174.900 -0.006 0.000 1.127 52 G CA 0.981 46.074 45.100 -0.011 0.000 0.766 52 G HN 1.352 nan 8.290 nan 0.000 0.552 53 G N 0.056 108.853 108.800 -0.004 0.000 2.594 53 G HA2 -0.359 3.601 3.960 0.001 0.000 0.297 53 G HA3 -0.359 3.601 3.960 0.001 0.000 0.297 53 G C 1.057 175.958 174.900 0.002 0.000 1.273 53 G CA 0.670 45.769 45.100 -0.002 0.000 0.974 53 G HN 0.312 nan 8.290 nan 0.000 0.552 54 Q N 0.140 119.941 119.800 0.002 0.000 2.224 54 Q HA -0.020 4.321 4.340 0.001 0.000 0.203 54 Q C 2.302 178.305 176.000 0.005 0.000 0.970 54 Q CA 1.950 57.755 55.803 0.004 0.000 0.865 54 Q CB -0.431 28.309 28.738 0.004 0.000 0.922 54 Q HN 0.669 nan 8.270 nan 0.000 0.445 55 D N 0.583 120.985 120.400 0.003 0.000 2.104 55 D HA -0.147 4.493 4.640 0.001 0.000 0.194 55 D C 1.925 178.230 176.300 0.007 0.000 0.994 55 D CA 0.687 54.689 54.000 0.005 0.000 0.830 55 D CB -0.180 40.621 40.800 0.001 0.000 0.959 55 D HN 0.136 nan 8.370 nan 0.000 0.452 56 L N 0.636 121.862 121.223 0.005 0.000 2.072 56 L HA 0.054 4.394 4.340 0.001 0.000 0.205 56 L C 2.042 178.919 176.870 0.012 0.000 1.079 56 L CA 1.659 56.504 54.840 0.008 0.000 0.752 56 L CB -0.814 41.249 42.059 0.007 0.000 0.906 56 L HN -0.015 nan 8.230 nan 0.000 0.436 57 A N -0.612 122.214 122.820 0.011 0.000 2.019 57 A HA -0.145 4.176 4.320 0.001 0.000 0.219 57 A C 2.047 179.639 177.584 0.013 0.000 1.164 57 A CA 1.406 53.450 52.037 0.012 0.000 0.644 57 A CB -0.425 18.581 19.000 0.010 0.000 0.805 57 A HN 0.473 nan 8.150 nan 0.000 0.449 58 R N 0.473 120.981 120.500 0.013 0.000 2.362 58 R HA 0.102 4.443 4.340 0.001 0.000 0.227 58 R C 0.726 177.036 176.300 0.018 0.000 0.905 58 R CA 0.634 56.742 56.100 0.014 0.000 1.067 58 R CB -0.909 29.398 30.300 0.012 0.000 1.078 58 R HN 0.605 nan 8.270 nan 0.000 0.516 59 S N 0.810 116.521 115.700 0.019 0.000 2.558 59 S HA -0.039 4.431 4.470 0.001 0.000 0.288 59 S C 1.375 175.993 174.600 0.030 0.000 1.318 59 S CA 0.172 58.386 58.200 0.024 0.000 1.056 59 S CB 1.243 64.455 63.200 0.020 0.000 0.853 59 S HN 0.307 nan 8.310 nan 0.000 0.505 60 S N 1.783 117.508 115.700 0.042 0.000 2.489 60 S HA 0.414 4.884 4.470 0.001 0.000 0.228 60 S C 0.578 175.208 174.600 0.051 0.000 0.995 60 S CA 0.083 58.312 58.200 0.050 0.000 0.934 60 S CB -0.573 62.668 63.200 0.068 0.000 0.771 60 S HN 1.624 nan 8.310 nan 0.000 0.522 61 A N -0.005 122.840 122.820 0.042 0.000 2.608 61 A HA 0.635 4.955 4.320 0.001 0.000 0.292 61 A C -1.301 176.285 177.584 0.004 0.000 1.066 61 A CA -0.693 51.359 52.037 0.024 0.000 0.676 61 A CB 1.161 20.176 19.000 0.026 0.000 1.277 61 A HN 0.359 nan 8.150 nan 0.000 0.413 62 V N 2.498 122.414 119.914 0.003 0.000 2.398 62 V HA 0.494 4.615 4.120 0.001 0.000 0.286 62 V C -0.546 175.543 176.094 -0.008 0.000 1.026 62 V CA -0.493 61.809 62.300 0.002 0.000 0.868 62 V CB 1.296 33.130 31.823 0.018 0.000 0.982 62 V HN 0.630 nan 8.190 nan 0.000 0.443 63 I N 4.005 124.562 120.570 -0.021 0.000 2.378 63 I HA 0.549 4.719 4.170 0.001 0.000 0.291 63 I C 0.694 176.822 176.117 0.018 0.000 0.992 63 I CA -0.099 61.187 61.300 -0.024 0.000 1.154 63 I CB 1.459 39.402 38.000 -0.096 0.000 1.315 63 I HN 0.700 nan 8.210 nan 0.000 0.448 64 G N 5.066 113.905 108.800 0.065 0.000 2.389 64 G HA2 0.497 4.457 3.960 0.001 0.000 0.317 64 G HA3 0.497 4.457 3.960 0.001 0.000 0.317 64 G C -0.559 174.384 174.900 0.071 0.000 1.137 64 G CA -0.358 44.778 45.100 0.060 0.000 0.870 64 G HN 0.329 nan 8.290 nan 0.000 0.496 65 V N 2.402 122.343 119.914 0.044 0.000 2.299 65 V HA 0.392 4.512 4.120 0.001 0.000 0.255 65 V C 1.109 177.223 176.094 0.033 0.000 1.100 65 V CA -0.683 61.641 62.300 0.040 0.000 0.938 65 V CB 0.053 31.888 31.823 0.019 0.000 1.139 65 V HN 0.980 nan 8.190 nan 0.000 0.490 66 A N 4.327 127.181 122.820 0.056 0.000 2.580 66 A HA 0.291 4.611 4.320 0.001 0.000 0.244 66 A C 1.207 178.793 177.584 0.003 0.000 1.045 66 A CA 0.856 52.894 52.037 0.002 0.000 0.761 66 A CB -0.033 18.994 19.000 0.046 0.000 0.962 66 A HN 0.825 nan 8.150 nan 0.000 0.512 67 T N 2.392 116.935 114.554 -0.018 0.000 3.125 67 T HA 0.180 4.530 4.350 0.001 0.000 0.252 67 T C 2.168 176.841 174.700 -0.044 0.000 0.981 67 T CA 0.634 62.700 62.100 -0.056 0.000 1.069 67 T CB -0.613 68.227 68.868 -0.045 0.000 1.091 67 T HN 0.938 nan 8.240 nan 0.000 0.460 68 G N 1.671 110.473 108.800 0.003 0.000 2.759 68 G HA2 -0.254 3.706 3.960 0.001 0.000 0.224 68 G HA3 -0.254 3.706 3.960 0.001 0.000 0.224 68 G C 1.508 176.494 174.900 0.143 0.000 1.173 68 G CA 1.458 46.593 45.100 0.059 0.000 0.770 68 G HN 0.609 nan 8.290 nan 0.000 0.626 69 G N -0.549 108.318 108.800 0.111 0.000 2.985 69 G HA2 0.226 4.186 3.960 0.001 0.000 0.209 69 G HA3 0.226 4.186 3.960 0.001 0.000 0.209 69 G C 1.523 176.490 174.900 0.112 0.000 1.165 69 G CA 0.572 45.785 45.100 0.188 0.000 0.776 69 G HN 0.373 nan 8.290 nan 0.000 0.541 70 L N 1.550 122.756 121.223 -0.028 0.000 2.017 70 L HA 0.106 4.447 4.340 0.001 0.000 0.208 70 L C -0.021 176.737 176.870 -0.185 0.000 1.073 70 L CA 1.819 56.567 54.840 -0.154 0.000 0.745 70 L CB -0.903 40.970 42.059 -0.311 0.000 0.894 70 L HN 0.024 nan 8.230 nan 0.000 0.432 71 P HA -0.161 nan 4.420 nan 0.000 0.217 71 P C 1.134 178.180 177.300 -0.422 0.000 1.150 71 P CA 1.691 64.535 63.100 -0.427 0.000 0.832 71 P CB -0.230 31.097 31.700 -0.622 0.000 0.787 72 W N 0.117 121.349 121.300 -0.114 0.000 2.355 72 W HA -0.082 4.578 4.660 0.001 0.000 0.309 72 W C 2.651 179.124 176.519 -0.077 0.000 1.206 72 W CA 0.964 58.254 57.345 -0.091 0.000 1.284 72 W CB -1.273 28.147 29.460 -0.067 0.000 1.145 72 W HN -0.124 nan 8.180 nan 0.000 0.502 73 A N 0.748 123.648 122.820 0.133 0.000 1.902 73 A HA 0.123 4.444 4.320 0.001 0.000 0.217 73 A C 1.659 179.252 177.584 0.015 0.000 1.181 73 A CA 1.366 53.443 52.037 0.066 0.000 0.623 73 A CB -1.341 17.686 19.000 0.045 0.000 0.818 73 A HN 0.132 nan 8.150 nan 0.000 0.443 77 A N 0.436 123.268 122.820 0.020 0.000 1.902 77 A HA -0.181 4.140 4.320 0.001 0.000 0.217 77 A C 1.962 179.553 177.584 0.012 0.000 1.181 77 A CA 2.131 54.178 52.037 0.016 0.000 0.623 77 A CB -0.404 18.605 19.000 0.015 0.000 0.818 77 A HN 0.301 nan 8.150 nan 0.000 0.443 78 L N -0.487 120.738 121.223 0.003 0.000 2.056 78 L HA -0.093 4.247 4.340 0.001 0.000 0.207 78 L C 2.389 179.266 176.870 0.011 0.000 1.078 78 L CA 1.686 56.526 54.840 0.001 0.000 0.749 78 L CB -0.519 41.532 42.059 -0.013 0.000 0.901 78 L HN 0.219 nan 8.230 nan 0.000 0.433 79 R N -0.318 120.192 120.500 0.017 0.000 2.096 79 R HA -0.033 4.308 4.340 0.001 0.000 0.235 79 R C 2.004 178.318 176.300 0.024 0.000 1.127 79 R CA 1.351 57.467 56.100 0.026 0.000 0.968 79 R CB -0.710 29.613 30.300 0.039 0.000 0.861 79 R HN 0.422 nan 8.270 nan 0.000 0.440 80 L N 0.533 121.770 121.223 0.022 0.000 2.592 80 L HA 0.117 4.458 4.340 0.001 0.000 0.227 80 L C 0.219 177.100 176.870 0.018 0.000 1.127 80 L CA -0.069 54.783 54.840 0.020 0.000 0.884 80 L CB 0.066 42.137 42.059 0.021 0.000 1.065 80 L HN -0.006 nan 8.230 nan 0.000 0.457 81 S N 0.476 116.186 115.700 0.016 0.000 3.614 81 S HA -0.183 4.287 4.470 0.001 0.000 0.360 81 S C 0.179 174.788 174.600 0.016 0.000 1.023 81 S CA 1.004 59.212 58.200 0.014 0.000 1.114 81 S CB -1.239 61.969 63.200 0.014 0.000 0.907 81 S HN 0.479 nan 8.310 nan 0.000 0.470 82 K N 0.422 120.832 120.400 0.018 0.000 2.281 82 K HA 0.568 4.888 4.320 0.001 0.000 0.242 82 K C -2.736 173.877 176.600 0.022 0.000 0.971 82 K CA -2.482 53.817 56.287 0.020 0.000 0.834 82 K CB 0.863 33.376 32.500 0.021 0.000 1.181 82 K HN -0.075 nan 8.250 nan 0.000 0.435 83 P HA 0.040 nan 4.420 nan 0.000 0.269 83 P C -1.265 176.051 177.300 0.027 0.000 1.209 83 P CA -0.346 62.771 63.100 0.029 0.000 0.776 83 P CB 0.455 32.178 31.700 0.039 0.000 0.876 84 L N 1.948 123.190 121.223 0.032 0.000 2.342 84 L HA 0.889 5.230 4.340 0.001 0.000 0.271 84 L C -0.145 176.752 176.870 0.044 0.000 1.008 84 L CA -0.158 54.708 54.840 0.042 0.000 0.818 84 L CB 1.797 43.891 42.059 0.058 0.000 1.296 84 L HN 0.551 nan 8.230 nan 0.000 0.427 85 G N 2.069 110.894 108.800 0.043 0.000 2.695 85 G HA2 0.654 4.614 3.960 0.001 0.000 0.290 85 G HA3 0.654 4.614 3.960 0.001 0.000 0.290 85 G C -2.189 172.773 174.900 0.103 0.000 1.410 85 G CA -0.228 44.864 45.100 -0.013 0.000 0.844 85 G HN 0.963 nan 8.290 nan 0.000 0.478 86 Y N -2.458 117.795 120.300 -0.078 0.000 2.641 86 Y HA 0.719 5.269 4.550 0.001 0.000 0.333 86 Y C -1.546 174.320 175.900 -0.057 0.000 1.174 86 Y CA -1.528 56.533 58.100 -0.064 0.000 1.057 86 Y CB 1.294 39.728 38.460 -0.042 0.000 1.322 86 Y HN 0.525 nan 8.280 nan 0.000 0.457 87 V N 3.253 123.253 119.914 0.143 0.000 2.540 87 V HA 0.663 4.783 4.120 0.001 0.000 0.302 87 V C -0.583 175.586 176.094 0.125 0.000 1.035 87 V CA -0.896 61.439 62.300 0.059 0.000 0.873 87 V CB 1.738 33.564 31.823 0.005 0.000 0.992 87 V HN 0.892 nan 8.190 nan 0.000 0.428 88 R N 5.117 125.681 120.500 0.107 0.000 2.664 88 R HA 0.729 5.069 4.340 0.001 0.000 0.286 88 R C -2.806 173.518 176.300 0.040 0.000 0.967 88 R CA -1.831 54.326 56.100 0.095 0.000 0.933 88 R CB 1.635 32.011 30.300 0.126 0.000 1.146 88 R HN 0.449 nan 8.270 nan 0.000 0.468 89 P HA 0.103 nan 4.420 nan 0.000 0.280 89 P C -0.956 176.339 177.300 -0.008 0.000 1.300 89 P CA -0.076 63.026 63.100 0.004 0.000 0.785 89 P CB 1.034 32.734 31.700 0.001 0.000 0.874 90 E N 3.261 123.450 120.200 -0.019 0.000 2.313 90 E HA 0.232 4.582 4.350 0.001 0.000 0.272 90 E C 0.278 176.828 176.600 -0.082 0.000 1.038 90 E CA -0.739 55.637 56.400 -0.041 0.000 0.863 90 E CB 1.356 31.035 29.700 -0.034 0.000 1.060 90 E HN 0.359 nan 8.360 nan 0.000 0.402 91 R N 1.615 122.031 120.500 -0.140 0.000 2.522 91 R HA 0.045 4.385 4.340 0.001 0.000 0.284 91 R C 0.312 176.435 176.300 -0.296 0.000 1.032 91 R CA 0.167 56.122 56.100 -0.241 0.000 1.049 91 R CB 0.491 30.568 30.300 -0.372 0.000 0.956 91 R HN 0.095 nan 8.270 nan 0.000 0.422 92 K N 1.148 121.428 120.400 -0.201 0.000 2.118 92 K HA 0.235 4.556 4.320 0.001 0.000 0.264 92 K C 0.923 177.495 176.600 -0.047 0.000 1.000 92 K CA 0.308 56.530 56.287 -0.109 0.000 0.929 92 K CB 1.440 33.913 32.500 -0.044 0.000 1.021 92 K HN 0.855 nan 8.250 nan 0.000 0.463 93 G N 1.367 110.194 108.800 0.046 0.000 2.141 93 G HA2 -0.265 3.695 3.960 0.001 0.000 0.242 93 G HA3 -0.265 3.695 3.960 0.001 0.000 0.242 93 G C 0.423 175.496 174.900 0.287 0.000 0.982 93 G CA 0.282 45.469 45.100 0.145 0.000 0.662 93 G HN 0.823 nan 8.290 nan 0.000 0.527 94 H N -0.406 118.668 119.070 0.005 0.000 2.652 94 H HA 0.371 4.927 4.556 0.001 0.000 0.274 94 H C 2.000 177.331 175.328 0.004 0.000 1.021 94 H CA 0.108 56.159 56.048 0.005 0.000 1.187 94 H CB 0.720 30.485 29.762 0.006 0.000 1.505 94 H HN 1.154 nan 8.280 nan 0.000 0.530 95 G N 1.850 110.722 108.800 0.120 0.000 2.132 95 G HA2 -0.277 3.683 3.960 0.001 0.000 0.234 95 G HA3 -0.277 3.683 3.960 0.001 0.000 0.234 95 G C 0.268 175.201 174.900 0.054 0.000 0.989 95 G CA 0.316 45.456 45.100 0.066 0.000 0.676 95 G HN 0.289 nan 8.290 nan 0.000 0.522 96 T N 1.022 115.611 114.554 0.058 0.000 2.907 96 T HA 0.539 4.890 4.350 0.001 0.000 0.298 96 T C 0.609 175.320 174.700 0.018 0.000 1.017 96 T CA 0.160 62.281 62.100 0.034 0.000 1.118 96 T CB 1.284 70.165 68.868 0.021 0.000 0.948 96 T HN 0.336 nan 8.240 nan 0.000 0.531 97 L N 2.618 123.849 121.223 0.013 0.000 2.313 97 L HA 0.381 4.721 4.340 0.001 0.000 0.283 97 L C 0.696 177.568 176.870 0.002 0.000 1.013 97 L CA -0.798 54.047 54.840 0.008 0.000 0.816 97 L CB 1.568 43.631 42.059 0.007 0.000 1.236 97 L HN 0.600 nan 8.230 nan 0.000 0.419 98 S N 2.590 118.291 115.700 0.001 0.000 2.576 98 S HA 0.297 4.768 4.470 0.001 0.000 0.272 98 S C -0.275 174.321 174.600 -0.006 0.000 1.352 98 S CA -0.432 57.766 58.200 -0.004 0.000 1.021 98 S CB 0.824 64.023 63.200 -0.001 0.000 0.887 98 S HN 0.663 nan 8.310 nan 0.000 0.542 99 Q N -1.224 118.564 119.800 -0.021 0.000 2.522 99 Q HA 0.530 4.870 4.340 0.001 0.000 0.285 99 Q C -2.047 173.915 176.000 -0.063 0.000 0.982 99 Q CA -1.021 54.767 55.803 -0.026 0.000 0.805 99 Q CB 1.027 29.744 28.738 -0.036 0.000 1.457 99 Q HN 0.320 nan 8.270 nan 0.000 0.394 100 V N 2.097 121.981 119.914 -0.051 0.000 2.322 100 V HA 0.163 4.283 4.120 0.001 0.000 0.258 100 V C -0.126 175.850 176.094 -0.196 0.000 1.074 100 V CA -0.272 61.953 62.300 -0.125 0.000 0.909 100 V CB 0.221 31.983 31.823 -0.101 0.000 1.090 100 V HN 0.667 nan 8.190 nan 0.000 0.486 101 E N 3.167 123.136 120.200 -0.384 0.000 2.414 101 E HA 0.356 4.707 4.350 0.001 0.000 0.263 101 E C 1.303 177.634 176.600 -0.448 0.000 1.000 101 E CA 0.877 56.954 56.400 -0.539 0.000 0.914 101 E CB 0.665 29.719 29.700 -1.077 0.000 0.948 101 E HN 0.905 nan 8.360 nan 0.000 0.444 102 G N 3.446 112.107 108.800 -0.233 0.000 2.279 102 G HA2 -0.339 3.621 3.960 0.001 0.000 0.223 102 G HA3 -0.339 3.621 3.960 0.001 0.000 0.223 102 G C 0.374 175.253 174.900 -0.036 0.000 1.015 102 G CA 0.009 45.052 45.100 -0.095 0.000 0.621 102 G HN 0.809 nan 8.290 nan 0.000 0.506 103 D N 1.147 121.529 120.400 -0.030 0.000 2.697 103 D HA -0.115 4.525 4.640 0.001 0.000 0.235 103 D C -0.829 175.526 176.300 0.093 0.000 1.167 103 D CA 1.161 55.191 54.000 0.050 0.000 0.656 103 D CB -0.482 40.333 40.800 0.024 0.000 1.025 103 D HN 0.671 nan 8.370 nan 0.000 0.419 104 P HA 0.263 nan 4.420 nan 0.000 0.272 104 P C -2.479 174.950 177.300 0.214 0.000 1.230 104 P CA -1.081 62.099 63.100 0.133 0.000 0.788 104 P CB 0.185 31.942 31.700 0.094 0.000 0.949 105 P HA 0.103 nan 4.420 nan 0.000 0.267 105 P C -0.214 177.135 177.300 0.082 0.000 1.200 105 P CA 0.260 63.404 63.100 0.074 0.000 0.772 105 P CB 0.203 31.929 31.700 0.044 0.000 0.855 106 K N 1.765 122.095 120.400 -0.116 0.000 2.489 106 K HA 0.504 4.825 4.320 0.001 0.000 0.278 106 K C 0.896 177.458 176.600 -0.063 0.000 1.000 106 K CA 0.984 57.093 56.287 -0.297 0.000 1.012 106 K CB -0.353 31.958 32.500 -0.316 0.000 0.903 106 K HN 0.773 nan 8.250 nan 0.000 0.485 107 G N 1.008 109.823 108.800 0.025 0.000 2.333 107 G HA2 0.135 4.095 3.960 0.001 0.000 0.288 107 G HA3 0.135 4.095 3.960 0.001 0.000 0.288 107 G C -1.540 173.442 174.900 0.137 0.000 1.286 107 G CA -1.075 44.068 45.100 0.073 0.000 0.865 107 G HN 0.525 nan 8.290 nan 0.000 0.506 108 R N -0.189 120.366 120.500 0.091 0.000 2.340 108 R HA 0.599 4.939 4.340 0.001 0.000 0.300 108 R C 0.187 176.534 176.300 0.078 0.000 1.069 108 R CA -0.145 56.003 56.100 0.081 0.000 0.984 108 R CB 0.898 31.226 30.300 0.047 0.000 1.003 108 R HN 1.031 nan 8.270 nan 0.000 0.459 109 V N 1.215 121.168 119.914 0.065 0.000 3.126 109 V HA 0.711 4.831 4.120 0.001 0.000 0.314 109 V C -0.968 175.129 176.094 0.005 0.000 1.138 109 V CA -0.842 61.471 62.300 0.022 0.000 1.034 109 V CB 2.236 34.039 31.823 -0.033 0.000 1.075 109 V HN 0.429 nan 8.190 nan 0.000 0.442 110 V N 2.149 122.059 119.914 -0.006 0.000 2.540 110 V HA 0.603 4.724 4.120 0.001 0.000 0.302 110 V C 0.002 176.086 176.094 -0.016 0.000 1.035 110 V CA -0.269 62.027 62.300 -0.007 0.000 0.873 110 V CB 1.768 33.590 31.823 -0.001 0.000 0.992 110 V HN 1.107 nan 8.190 nan 0.000 0.428 111 V N 3.601 123.505 119.914 -0.017 0.000 2.644 111 V HA 0.831 4.951 4.120 0.001 0.000 0.295 111 V C -0.350 175.738 176.094 -0.009 0.000 1.053 111 V CA -0.462 61.828 62.300 -0.017 0.000 0.987 111 V CB 1.529 33.340 31.823 -0.020 0.000 1.006 111 V HN 0.505 nan 8.190 nan 0.000 0.472 112 V N 3.167 123.083 119.914 0.003 0.000 2.588 112 V HA 0.665 4.785 4.120 0.001 0.000 0.304 112 V C -0.838 175.265 176.094 0.015 0.000 1.042 112 V CA -0.199 62.105 62.300 0.007 0.000 0.877 112 V CB 1.674 33.519 31.823 0.036 0.000 0.996 112 V HN 1.112 nan 8.190 nan 0.000 0.425 113 D N 1.303 121.694 120.400 -0.015 0.000 2.596 113 D HA 0.329 4.969 4.640 0.001 0.000 0.234 113 D C 0.207 176.464 176.300 -0.073 0.000 1.181 113 D CA -0.354 53.640 54.000 -0.010 0.000 0.856 113 D CB 2.587 43.373 40.800 -0.022 0.000 1.498 113 D HN 0.614 nan 8.370 nan 0.000 0.446 114 D N 0.268 120.636 120.400 -0.054 0.000 2.103 114 D HA -0.044 4.596 4.640 0.001 0.000 0.199 114 D C 0.397 176.589 176.300 -0.179 0.000 0.978 114 D CA 0.937 54.826 54.000 -0.185 0.000 0.829 114 D CB 0.052 40.828 40.800 -0.039 0.000 0.981 114 D HN 0.096 nan 8.370 nan 0.000 0.464 115 V N 0.407 120.253 119.914 -0.114 0.000 2.638 115 V HA 0.645 4.765 4.120 0.001 0.000 0.306 115 V C -0.426 175.612 176.094 -0.094 0.000 1.052 115 V CA -1.193 61.035 62.300 -0.120 0.000 0.885 115 V CB 1.631 33.377 31.823 -0.128 0.000 0.999 115 V HN 0.429 nan 8.190 nan 0.000 0.424 116 A N 3.120 125.885 122.820 -0.093 0.000 2.276 116 A HA 0.682 5.003 4.320 0.001 0.000 0.300 116 A C 0.798 178.339 177.584 -0.073 0.000 1.235 116 A CA 0.360 52.353 52.037 -0.073 0.000 0.867 116 A CB 0.715 19.675 19.000 -0.067 0.000 1.137 116 A HN 1.022 nan 8.150 nan 0.000 0.527 117 T N -0.831 113.685 114.554 -0.063 0.000 3.507 117 T HA 0.048 4.398 4.350 0.001 0.000 0.197 117 T C 1.647 176.320 174.700 -0.046 0.000 0.847 117 T CA 1.288 63.351 62.100 -0.060 0.000 1.531 117 T CB -0.900 67.932 68.868 -0.059 0.000 1.834 117 T HN 0.756 nan 8.240 nan 0.000 0.433 118 T N -1.765 112.767 114.554 -0.036 0.000 3.054 118 T HA 0.426 4.776 4.350 0.001 0.000 0.259 118 T C 1.951 176.636 174.700 -0.025 0.000 1.092 118 T CA 1.024 63.107 62.100 -0.027 0.000 1.121 118 T CB -0.503 68.352 68.868 -0.021 0.000 0.912 118 T HN 1.450 nan 8.240 nan 0.000 0.489 119 G N 1.093 109.876 108.800 -0.028 0.000 2.217 119 G HA2 -0.361 3.600 3.960 0.001 0.000 0.246 119 G HA3 -0.361 3.600 3.960 0.001 0.000 0.246 119 G C 1.212 176.101 174.900 -0.019 0.000 0.990 119 G CA 0.987 46.072 45.100 -0.025 0.000 0.627 119 G HN 0.899 nan 8.290 nan 0.000 0.522 120 T N -0.080 114.464 114.554 -0.016 0.000 2.833 120 T HA -0.030 4.320 4.350 0.001 0.000 0.269 120 T C 2.690 177.384 174.700 -0.011 0.000 1.054 120 T CA 2.363 64.456 62.100 -0.012 0.000 1.135 120 T CB -0.637 68.225 68.868 -0.010 0.000 0.869 120 T HN 1.380 nan 8.240 nan 0.000 0.466 121 S N 1.902 117.595 115.700 -0.013 0.000 2.383 121 S HA 0.008 4.478 4.470 0.001 0.000 0.227 121 S C 2.085 176.680 174.600 -0.008 0.000 1.026 121 S CA 0.849 59.043 58.200 -0.009 0.000 0.981 121 S CB -0.870 62.324 63.200 -0.011 0.000 0.818 121 S HN 0.576 nan 8.310 nan 0.000 0.472 122 I N 2.269 122.832 120.570 -0.012 0.000 2.286 122 I HA -0.057 4.113 4.170 0.001 0.000 0.245 122 I C 3.082 179.193 176.117 -0.009 0.000 1.104 122 I CA 0.933 62.226 61.300 -0.012 0.000 1.397 122 I CB -0.683 37.306 38.000 -0.018 0.000 1.072 122 I HN 0.398 nan 8.210 nan 0.000 0.417 123 A N 1.111 123.926 122.820 -0.009 0.000 1.908 123 A HA -0.246 4.074 4.320 0.001 0.000 0.218 123 A C 2.320 179.902 177.584 -0.003 0.000 1.181 123 A CA 1.766 53.799 52.037 -0.006 0.000 0.627 123 A CB -0.487 18.509 19.000 -0.006 0.000 0.818 123 A HN 0.329 nan 8.150 nan 0.000 0.445 124 K N -0.164 120.234 120.400 -0.003 0.000 2.057 124 K HA -0.085 4.235 4.320 0.001 0.000 0.207 124 K C 2.336 178.935 176.600 -0.000 0.000 1.049 124 K CA 1.525 57.812 56.287 -0.001 0.000 0.931 124 K CB -0.215 32.284 32.500 -0.002 0.000 0.714 124 K HN 0.448 nan 8.250 nan 0.000 0.440 125 S N 1.144 116.843 115.700 -0.002 0.000 2.383 125 S HA -0.069 4.401 4.470 0.001 0.000 0.227 125 S C 1.912 176.507 174.600 -0.009 0.000 1.026 125 S CA 0.824 59.020 58.200 -0.006 0.000 0.981 125 S CB -0.129 63.067 63.200 -0.006 0.000 0.818 125 S HN 0.173 nan 8.310 nan 0.000 0.472 126 I N 2.046 122.613 120.570 -0.005 0.000 2.226 126 I HA -0.139 4.031 4.170 0.001 0.000 0.245 126 I C 2.349 178.474 176.117 0.013 0.000 1.100 126 I CA 1.365 62.666 61.300 0.001 0.000 1.374 126 I CB -1.322 36.679 38.000 0.002 0.000 1.057 126 I HN 0.402 nan 8.210 nan 0.000 0.413 127 E N 0.568 120.775 120.200 0.011 0.000 2.077 127 E HA -0.156 4.194 4.350 0.001 0.000 0.193 127 E C 2.380 178.995 176.600 0.024 0.000 0.989 127 E CA 1.124 57.534 56.400 0.016 0.000 0.800 127 E CB -0.043 29.663 29.700 0.010 0.000 0.746 127 E HN 0.272 nan 8.360 nan 0.000 0.452 128 V N 1.529 121.454 119.914 0.019 0.000 2.343 128 V HA -0.252 3.868 4.120 0.001 0.000 0.247 128 V C 2.327 178.456 176.094 0.059 0.000 1.051 128 V CA 1.435 63.751 62.300 0.027 0.000 1.036 128 V CB -0.436 31.392 31.823 0.008 0.000 0.654 128 V HN 0.241 nan 8.190 nan 0.000 0.451 129 L N -0.571 120.680 121.223 0.047 0.000 2.017 129 L HA -0.185 4.155 4.340 0.001 0.000 0.208 129 L C 2.788 179.779 176.870 0.202 0.000 1.073 129 L CA 1.778 56.684 54.840 0.110 0.000 0.745 129 L CB -0.581 41.478 42.059 -0.000 0.000 0.894 129 L HN 0.206 nan 8.230 nan 0.000 0.432 130 R N -0.750 119.815 120.500 0.108 0.000 2.120 130 R HA -0.091 4.250 4.340 0.001 0.000 0.234 130 R C 2.306 178.644 176.300 0.063 0.000 1.123 130 R CA 1.393 57.543 56.100 0.084 0.000 0.975 130 R CB -0.262 30.067 30.300 0.048 0.000 0.866 130 R HN 0.259 nan 8.270 nan 0.000 0.446 131 S N 0.599 116.335 115.700 0.060 0.000 2.489 131 S HA 0.048 4.519 4.470 0.001 0.000 0.228 131 S C 0.950 175.572 174.600 0.038 0.000 0.995 131 S CA 0.500 58.723 58.200 0.038 0.000 0.934 131 S CB 0.083 63.301 63.200 0.030 0.000 0.771 131 S HN 0.320 nan 8.310 nan 0.000 0.522 132 N N 0.634 119.383 118.700 0.081 0.000 2.273 132 N HA 0.197 4.938 4.740 0.001 0.000 0.231 132 N C 0.839 176.294 175.510 -0.091 0.000 1.134 132 N CA 0.481 53.565 53.050 0.057 0.000 0.856 132 N CB 1.050 39.641 38.487 0.172 0.000 1.068 132 N HN 0.457 nan 8.380 nan 0.000 0.510 133 G N 0.508 109.252 108.800 -0.092 0.000 2.141 133 G HA2 -0.274 3.687 3.960 0.001 0.000 0.242 133 G HA3 -0.274 3.687 3.960 0.001 0.000 0.242 133 G C -0.421 174.299 174.900 -0.301 0.000 0.982 133 G CA -0.006 44.967 45.100 -0.211 0.000 0.662 133 G HN 0.333 nan 8.290 nan 0.000 0.527 134 Y N 0.540 120.836 120.300 -0.007 0.000 2.534 134 Y HA 0.686 5.236 4.550 0.001 0.000 0.329 134 Y C 0.990 176.888 175.900 -0.003 0.000 1.154 134 Y CA -0.034 58.063 58.100 -0.005 0.000 1.192 134 Y CB 1.824 40.281 38.460 -0.005 0.000 1.275 134 Y HN 0.305 nan 8.280 nan 0.000 0.491 135 T N -0.754 113.905 114.554 0.175 0.000 2.863 135 T HA 0.726 5.076 4.350 0.001 0.000 0.285 135 T C -1.336 173.414 174.700 0.084 0.000 1.009 135 T CA -0.844 61.313 62.100 0.094 0.000 0.989 135 T CB 1.476 70.377 68.868 0.055 0.000 1.004 135 T HN 0.653 nan 8.240 nan 0.000 0.455 136 V N 1.436 121.381 119.914 0.053 0.000 2.752 136 V HA 0.759 4.879 4.120 0.001 0.000 0.302 136 V C 0.058 176.163 176.094 0.019 0.000 1.133 136 V CA 0.165 62.484 62.300 0.031 0.000 0.919 136 V CB 1.732 33.567 31.823 0.020 0.000 1.026 136 V HN 1.269 nan 8.190 nan 0.000 0.429 137 G N 3.329 112.137 108.800 0.012 0.000 3.443 137 G HA2 0.400 4.361 3.960 0.001 0.000 0.252 137 G HA3 0.400 4.361 3.960 0.001 0.000 0.252 137 G C 0.186 175.086 174.900 0.000 0.000 1.015 137 G CA 0.506 45.610 45.100 0.006 0.000 0.891 137 G HN 0.751 nan 8.290 nan 0.000 0.510 138 T N 0.695 115.248 114.554 -0.001 0.000 2.886 138 T HA 0.687 5.037 4.350 0.001 0.000 0.292 138 T C -0.782 173.911 174.700 -0.011 0.000 1.012 138 T CA -0.201 61.895 62.100 -0.007 0.000 0.982 138 T CB 2.088 70.953 68.868 -0.006 0.000 1.018 138 T HN 0.366 nan 8.240 nan 0.000 0.451 139 A N 2.793 125.603 122.820 -0.017 0.000 2.343 139 A HA 0.837 5.158 4.320 0.001 0.000 0.316 139 A C -1.227 176.339 177.584 -0.031 0.000 1.104 139 A CA -0.669 51.354 52.037 -0.022 0.000 0.768 139 A CB 0.963 19.949 19.000 -0.023 0.000 1.213 139 A HN 0.701 nan 8.150 nan 0.000 0.456 140 L N 3.935 125.137 121.223 -0.035 0.000 2.333 140 L HA 0.831 5.171 4.340 0.001 0.000 0.280 140 L C -0.485 176.342 176.870 -0.071 0.000 1.004 140 L CA -0.409 54.402 54.840 -0.048 0.000 0.820 140 L CB 1.875 43.911 42.059 -0.038 0.000 1.247 140 L HN 0.989 nan 8.230 nan 0.000 0.416 141 V N 2.729 122.584 119.914 -0.097 0.000 3.130 141 V HA 0.515 4.636 4.120 0.001 0.000 0.310 141 V C 0.476 176.458 176.094 -0.186 0.000 1.158 141 V CA -0.747 61.468 62.300 -0.141 0.000 1.029 141 V CB 1.739 33.491 31.823 -0.119 0.000 1.057 141 V HN 0.856 nan 8.190 nan 0.000 0.436 142 L N 1.066 122.128 121.223 -0.269 0.000 2.068 142 L HA 0.259 4.600 4.340 0.001 0.000 0.204 142 L C 0.350 177.095 176.870 -0.208 0.000 1.076 142 L CA 1.174 55.835 54.840 -0.298 0.000 0.753 142 L CB 0.275 42.056 42.059 -0.464 0.000 0.910 142 L HN 0.588 nan 8.230 nan 0.000 0.439 143 V N -0.397 119.402 119.914 -0.191 0.000 2.577 143 V HA 0.262 4.383 4.120 0.001 0.000 0.303 143 V C -1.259 174.757 176.094 -0.130 0.000 1.042 143 V CA -0.859 61.350 62.300 -0.152 0.000 0.872 143 V CB 1.984 33.711 31.823 -0.159 0.000 0.998 143 V HN 0.025 nan 8.190 nan 0.000 0.423 144 D N 3.287 123.621 120.400 -0.110 0.000 2.303 144 D HA 0.356 4.996 4.640 0.001 0.000 0.236 144 D C 1.057 177.301 176.300 -0.094 0.000 1.068 144 D CA -0.506 53.438 54.000 -0.093 0.000 0.830 144 D CB 1.490 42.244 40.800 -0.076 0.000 1.109 144 D HN 0.390 nan 8.370 nan 0.000 0.496 145 R N 2.465 122.909 120.500 -0.094 0.000 2.237 145 R HA 0.091 4.431 4.340 0.001 0.000 0.219 145 R C 1.156 177.411 176.300 -0.076 0.000 1.080 145 R CA 0.665 56.708 56.100 -0.096 0.000 0.995 145 R CB -0.081 30.162 30.300 -0.096 0.000 0.875 145 R HN 0.701 nan 8.270 nan 0.000 0.462 146 G N 1.836 110.598 108.800 -0.064 0.000 2.272 146 G HA2 -0.276 3.684 3.960 0.001 0.000 0.280 146 G HA3 -0.276 3.684 3.960 0.001 0.000 0.280 146 G C -0.190 174.684 174.900 -0.043 0.000 1.067 146 G CA 0.257 45.327 45.100 -0.050 0.000 0.902 146 G HN 0.472 nan 8.290 nan 0.000 0.500 147 E N -0.740 119.434 120.200 -0.043 0.000 3.388 147 E HA 0.461 4.812 4.350 0.001 0.000 0.214 147 E C 1.419 178.002 176.600 -0.029 0.000 1.040 147 E CA 0.084 56.463 56.400 -0.034 0.000 1.327 147 E CB 0.359 30.037 29.700 -0.038 0.000 1.243 147 E HN 1.288 nan 8.360 nan 0.000 0.444 148 G N 0.801 109.585 108.800 -0.027 0.000 2.213 148 G HA2 -0.387 3.573 3.960 0.001 0.000 0.226 148 G HA3 -0.387 3.573 3.960 0.001 0.000 0.226 148 G C 1.172 176.058 174.900 -0.024 0.000 0.992 148 G CA 0.172 45.259 45.100 -0.022 0.000 0.632 148 G HN 0.458 nan 8.290 nan 0.000 0.511 149 A N 0.594 123.396 122.820 -0.029 0.000 1.883 149 A HA 0.291 4.611 4.320 0.001 0.000 0.217 149 A C 2.834 180.402 177.584 -0.026 0.000 1.186 149 A CA 2.560 54.579 52.037 -0.030 0.000 0.624 149 A CB -1.147 17.831 19.000 -0.038 0.000 0.822 149 A HN 1.644 nan 8.150 nan 0.000 0.444 150 G N -0.612 108.171 108.800 -0.028 0.000 2.418 150 G HA2 -0.176 3.784 3.960 0.001 0.000 0.217 150 G HA3 -0.176 3.784 3.960 0.001 0.000 0.217 150 G C 1.361 176.250 174.900 -0.019 0.000 1.158 150 G CA 1.297 46.382 45.100 -0.025 0.000 0.771 150 G HN 0.536 nan 8.290 nan 0.000 0.545 151 E N -0.053 120.136 120.200 -0.018 0.000 2.072 151 E HA -0.011 4.340 4.350 0.001 0.000 0.191 151 E C 2.349 178.941 176.600 -0.012 0.000 0.985 151 E CA 0.339 56.731 56.400 -0.014 0.000 0.801 151 E CB -0.406 29.286 29.700 -0.013 0.000 0.750 151 E HN 0.435 nan 8.360 nan 0.000 0.452 152 L N 0.064 121.279 121.223 -0.014 0.000 2.017 152 L HA -0.147 4.193 4.340 0.001 0.000 0.208 152 L C 1.962 178.826 176.870 -0.011 0.000 1.073 152 L CA 1.231 56.064 54.840 -0.012 0.000 0.745 152 L CB -0.072 41.980 42.059 -0.013 0.000 0.894 152 L HN 0.158 nan 8.230 nan 0.000 0.432 153 L N -0.408 120.807 121.223 -0.013 0.000 2.141 153 L HA -0.132 4.208 4.340 0.001 0.000 0.209 153 L C 2.786 179.651 176.870 -0.009 0.000 1.094 153 L CA 0.884 55.717 54.840 -0.012 0.000 0.763 153 L CB -0.760 41.290 42.059 -0.015 0.000 0.908 153 L HN 0.348 nan 8.230 nan 0.000 0.437 154 A N -0.140 122.674 122.820 -0.010 0.000 1.972 154 A HA -0.110 4.210 4.320 0.001 0.000 0.219 154 A C 1.629 179.209 177.584 -0.006 0.000 1.169 154 A CA 0.812 52.843 52.037 -0.009 0.000 0.635 154 A CB -0.307 18.687 19.000 -0.010 0.000 0.810 154 A HN 0.276 nan 8.150 nan 0.000 0.446 158 V N 0.699 120.611 119.914 -0.003 0.000 2.531 158 V HA 0.567 4.688 4.120 0.001 0.000 0.301 158 V C 0.050 176.139 176.094 -0.009 0.000 1.034 158 V CA -1.035 61.262 62.300 -0.005 0.000 0.865 158 V CB 1.996 33.816 31.823 -0.006 0.000 0.995 158 V HN 0.346 nan 8.190 nan 0.000 0.424 159 R N 3.905 124.400 120.500 -0.009 0.000 2.207 159 R HA 0.526 4.867 4.340 0.001 0.000 0.334 159 R C -1.048 175.241 176.300 -0.017 0.000 1.013 159 R CA -0.658 55.434 56.100 -0.013 0.000 0.858 159 R CB 1.055 31.349 30.300 -0.011 0.000 1.094 159 R HN 0.612 nan 8.270 nan 0.000 0.457 160 L N 5.692 126.902 121.223 -0.021 0.000 2.305 160 L HA 0.353 4.694 4.340 0.001 0.000 0.281 160 L C -1.224 175.626 176.870 -0.032 0.000 1.085 160 L CA -0.079 54.744 54.840 -0.028 0.000 0.813 160 L CB 1.609 43.649 42.059 -0.032 0.000 1.157 160 L HN 0.362 nan 8.230 nan 0.000 0.436 161 V N 4.170 124.062 119.914 -0.037 0.000 2.656 161 V HA 0.763 4.883 4.120 0.001 0.000 0.307 161 V C -0.371 175.690 176.094 -0.055 0.000 1.051 161 V CA -0.299 61.977 62.300 -0.040 0.000 0.893 161 V CB 1.963 33.766 31.823 -0.034 0.000 0.999 161 V HN 0.946 nan 8.190 nan 0.000 0.426 162 S N 2.433 118.097 115.700 -0.060 0.000 2.570 162 S HA 0.610 5.081 4.470 0.001 0.000 0.286 162 S C 0.324 174.877 174.600 -0.078 0.000 1.099 162 S CA -0.638 57.515 58.200 -0.078 0.000 0.913 162 S CB 1.849 65.000 63.200 -0.081 0.000 1.085 162 S HN 0.255 nan 8.310 nan 0.000 0.480 163 V N 0.785 120.640 119.914 -0.099 0.000 2.358 163 V HA 0.278 4.399 4.120 0.001 0.000 0.246 163 V C 1.234 177.280 176.094 -0.080 0.000 1.047 163 V CA 2.003 64.249 62.300 -0.091 0.000 1.035 163 V CB -0.905 30.848 31.823 -0.118 0.000 0.658 163 V HN 1.149 nan 8.190 nan 0.000 0.452 164 A N -0.865 121.901 122.820 -0.091 0.000 2.609 164 A HA 0.674 4.995 4.320 0.001 0.000 0.291 164 A C -0.258 177.274 177.584 -0.087 0.000 1.096 164 A CA 0.114 52.103 52.037 -0.080 0.000 0.684 164 A CB 1.384 20.337 19.000 -0.080 0.000 1.282 164 A HN 0.230 nan 8.150 nan 0.000 0.412 165 T N -0.864 113.644 114.554 -0.077 0.000 2.925 165 T HA 0.480 4.830 4.350 0.001 0.000 0.285 165 T C 0.939 175.582 174.700 -0.095 0.000 1.021 165 T CA -0.248 61.803 62.100 -0.081 0.000 1.042 165 T CB 1.116 69.945 68.868 -0.065 0.000 1.037 165 T HN 1.264 nan 8.240 nan 0.000 0.481 166 L N 1.394 122.551 121.223 -0.111 0.000 2.042 166 L HA 0.061 4.401 4.340 0.001 0.000 0.210 166 L C 2.579 179.371 176.870 -0.130 0.000 1.076 166 L CA 1.937 56.692 54.840 -0.141 0.000 0.749 166 L CB -0.901 41.066 42.059 -0.154 0.000 0.893 166 L HN 0.923 nan 8.230 nan 0.000 0.432 167 K N -1.370 118.973 120.400 -0.094 0.000 2.032 167 K HA -0.191 4.129 4.320 0.001 0.000 0.209 167 K C 1.875 178.442 176.600 -0.054 0.000 1.048 167 K CA 2.078 58.324 56.287 -0.069 0.000 0.927 167 K CB -0.261 32.211 32.500 -0.046 0.000 0.712 167 K HN 0.422 nan 8.250 nan 0.000 0.441 168 T N 1.364 115.887 114.554 -0.052 0.000 2.746 168 T HA -0.082 4.268 4.350 0.001 0.000 0.267 168 T C 1.822 176.499 174.700 -0.038 0.000 1.039 168 T CA 1.428 63.506 62.100 -0.037 0.000 1.142 168 T CB -0.121 68.725 68.868 -0.038 0.000 0.866 168 T HN 0.198 nan 8.240 nan 0.000 0.444 169 I N 0.699 121.230 120.570 -0.065 0.000 2.226 169 I HA -0.117 4.053 4.170 0.001 0.000 0.245 169 I C 2.209 178.292 176.117 -0.056 0.000 1.100 169 I CA 1.151 62.411 61.300 -0.067 0.000 1.374 169 I CB -0.352 37.583 38.000 -0.109 0.000 1.057 169 I HN 0.199 nan 8.210 nan 0.000 0.413 170 L N 0.330 121.492 121.223 -0.102 0.000 2.093 170 L HA -0.206 4.135 4.340 0.001 0.000 0.208 170 L C 2.620 179.545 176.870 0.091 0.000 1.085 170 L CA 1.423 56.223 54.840 -0.067 0.000 0.755 170 L CB -0.653 41.289 42.059 -0.195 0.000 0.904 170 L HN 0.361 nan 8.230 nan 0.000 0.435 171 E N 0.846 121.073 120.200 0.045 0.000 2.051 171 E HA -0.271 4.079 4.350 0.001 0.000 0.192 171 E C 2.088 178.728 176.600 0.067 0.000 0.991 171 E CA 1.313 57.750 56.400 0.061 0.000 0.799 171 E CB 0.154 29.871 29.700 0.029 0.000 0.748 171 E HN 0.163 nan 8.360 nan 0.000 0.449 172 K N 0.378 120.806 120.400 0.048 0.000 2.152 172 K HA -0.040 4.281 4.320 0.001 0.000 0.206 172 K C 1.851 178.497 176.600 0.076 0.000 1.048 172 K CA 0.977 57.292 56.287 0.047 0.000 0.933 172 K CB -0.084 32.433 32.500 0.027 0.000 0.721 172 K HN 0.236 nan 8.250 nan 0.000 0.447 173 L N -0.654 120.641 121.223 0.121 0.000 2.591 173 L HA 0.169 4.509 4.340 0.001 0.000 0.228 173 L C 0.702 177.682 176.870 0.184 0.000 1.133 173 L CA 0.193 55.138 54.840 0.176 0.000 0.880 173 L CB -0.316 41.915 42.059 0.287 0.000 1.033 173 L HN 0.357 nan 8.230 nan 0.000 0.450 174 G N -0.474 108.419 108.800 0.155 0.000 2.338 174 G HA2 -0.279 3.681 3.960 0.001 0.000 0.296 174 G HA3 -0.279 3.681 3.960 0.001 0.000 0.296 174 G C 0.722 175.710 174.900 0.146 0.000 1.040 174 G CA 0.326 45.498 45.100 0.119 0.000 1.004 174 G HN 0.562 nan 8.290 nan 0.000 0.509 175 W N 0.258 121.567 121.300 0.014 0.000 2.358 175 W HA 0.168 4.828 4.660 -0.000 0.000 0.303 175 W C 1.471 178.001 176.519 0.018 0.000 1.208 175 W CA 2.715 60.072 57.345 0.019 0.000 1.274 175 W CB -0.196 29.277 29.460 0.022 0.000 1.138 175 W HN 1.454 nan 8.180 nan 0.000 0.515 176 G N 0.434 109.361 108.800 0.213 0.000 2.787 176 G HA2 0.239 4.200 3.960 0.001 0.000 0.685 176 G HA3 0.239 4.200 3.960 0.001 0.000 0.685 176 G C -0.372 174.634 174.900 0.177 0.000 1.437 176 G CA -0.361 44.808 45.100 0.115 0.000 0.872 176 G HN 0.890 nan 8.290 nan 0.000 0.566 177 G N 0.000 108.869 108.800 0.114 0.000 5.446 177 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 177 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 177 G CA 0.000 45.172 45.100 0.120 0.000 0.502 177 G HN 0.000 nan 8.290 nan 0.000 0.925