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 1v9t_1_B DATA FIRST_RESID 1 DATA SEQUENCE AKGDPHVLLT TSAGNIELEL DKQKAPVSVQ NFVDYVNSGF YNNTTFHRVI DATA SEQUENCE PGFMIQGGGF TEQMQQKKPN PPIKNEADNG LRNTRGTIAM ARTADKDSAT DATA SEQUENCE SQFFINVADN AFLDHGQRDF GYAVFGKVVK GMDVADKISQ VPTHDVGPYQ DATA SEQUENCE NVPSKPVVIL SATVLP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.544 177.584 -0.066 0.000 1.274 1 A CA 0.000 51.972 52.037 -0.108 0.000 0.836 1 A CB 0.000 18.900 19.000 -0.167 0.000 0.831 2 K N -1.238 119.120 120.400 -0.069 0.000 3.160 2 K HA -0.098 4.217 4.320 -0.007 0.000 0.280 2 K C 2.092 178.693 176.600 0.001 0.000 1.154 2 K CA 2.651 58.925 56.287 -0.022 0.000 0.822 2 K CB -2.682 29.810 32.500 -0.014 0.000 1.239 2 K HN 2.516 nan 8.250 nan 0.000 0.489 3 G N -1.314 107.481 108.800 -0.008 0.000 2.492 3 G HA2 0.297 4.252 3.960 -0.007 0.000 0.214 3 G HA3 0.297 4.252 3.960 -0.007 0.000 0.214 3 G C 0.949 175.872 174.900 0.038 0.000 1.147 3 G CA 1.732 46.839 45.100 0.013 0.000 0.809 3 G HN 1.112 nan 8.290 nan 0.000 0.533 4 D N -2.003 118.434 120.400 0.062 0.000 1.739 4 D HA -0.033 4.602 4.640 -0.007 0.000 0.149 4 D C -2.308 174.093 176.300 0.168 0.000 1.439 4 D CA -0.434 53.625 54.000 0.099 0.000 0.517 4 D CB -0.769 40.072 40.800 0.067 0.000 3.279 4 D HN 0.146 nan 8.370 nan 0.000 0.191 5 P HA 0.328 nan 4.420 nan 0.000 0.271 5 P C -1.139 176.287 177.300 0.211 0.000 1.218 5 P CA 0.418 63.620 63.100 0.169 0.000 0.780 5 P CB 0.551 32.329 31.700 0.131 0.000 0.901 6 H N -0.148 118.949 119.070 0.045 0.000 2.469 6 H HA 0.569 5.126 4.556 0.001 0.000 0.342 6 H C -0.583 174.784 175.328 0.066 0.000 1.115 6 H CA -0.602 55.470 56.048 0.040 0.000 1.204 6 H CB 1.173 30.950 29.762 0.025 0.000 1.492 6 H HN 0.008 nan 8.280 nan 0.000 0.499 7 V N 3.953 123.947 119.914 0.135 0.000 2.588 7 V HA 0.210 4.325 4.120 -0.007 0.000 0.304 7 V C -0.840 175.321 176.094 0.112 0.000 1.042 7 V CA -0.870 61.518 62.300 0.147 0.000 0.877 7 V CB 2.216 34.176 31.823 0.228 0.000 0.996 7 V HN 0.469 nan 8.190 nan 0.000 0.425 8 L N 6.246 127.535 121.223 0.109 0.000 2.272 8 L HA 0.583 4.919 4.340 -0.007 0.000 0.289 8 L C -0.702 176.226 176.870 0.096 0.000 1.032 8 L CA 0.145 55.040 54.840 0.092 0.000 0.810 8 L CB 0.973 43.081 42.059 0.082 0.000 1.205 8 L HN 0.543 nan 8.230 nan 0.000 0.422 9 L N 5.277 126.560 121.223 0.100 0.000 2.255 9 L HA 0.411 4.747 4.340 -0.007 0.000 0.289 9 L C -0.030 176.910 176.870 0.118 0.000 1.046 9 L CA -0.358 54.556 54.840 0.123 0.000 0.816 9 L CB 1.077 43.237 42.059 0.169 0.000 1.197 9 L HN 0.571 nan 8.230 nan 0.000 0.427 10 T N 1.446 116.064 114.554 0.107 0.000 2.762 10 T HA 0.323 4.669 4.350 -0.007 0.000 0.303 10 T C 0.444 175.209 174.700 0.110 0.000 0.977 10 T CA -0.451 61.705 62.100 0.093 0.000 0.961 10 T CB 0.765 69.676 68.868 0.072 0.000 0.944 10 T HN 0.697 nan 8.240 nan 0.000 0.481 11 T N -0.558 114.068 114.554 0.121 0.000 2.948 11 T HA 0.377 4.723 4.350 -0.007 0.000 0.285 11 T C 1.633 176.390 174.700 0.095 0.000 1.019 11 T CA -0.511 61.675 62.100 0.143 0.000 1.013 11 T CB 1.350 70.344 68.868 0.210 0.000 1.117 11 T HN 0.325 nan 8.240 nan 0.000 0.533 12 S N 0.080 115.836 115.700 0.092 0.000 2.537 12 S HA 0.052 4.518 4.470 -0.007 0.000 0.240 12 S C 1.746 176.374 174.600 0.046 0.000 0.981 12 S CA 0.348 58.585 58.200 0.061 0.000 0.948 12 S CB -0.685 62.550 63.200 0.058 0.000 0.759 12 S HN 1.057 nan 8.310 nan 0.000 0.531 13 A N 0.435 123.283 122.820 0.047 0.000 2.390 13 A HA 0.694 5.010 4.320 -0.007 0.000 0.232 13 A C 1.062 178.656 177.584 0.016 0.000 1.233 13 A CA 0.193 52.242 52.037 0.019 0.000 0.907 13 A CB -0.030 18.967 19.000 -0.005 0.000 0.967 13 A HN 1.306 nan 8.150 nan 0.000 0.512 14 G N -0.493 108.327 108.800 0.032 0.000 2.347 14 G HA2 0.108 4.064 3.960 -0.007 0.000 0.341 14 G HA3 0.108 4.064 3.960 -0.007 0.000 0.341 14 G C -1.813 173.113 174.900 0.043 0.000 1.287 14 G CA -0.855 44.262 45.100 0.029 0.000 0.984 14 G HN 0.183 nan 8.290 nan 0.000 0.526 15 N N -0.279 118.443 118.700 0.038 0.000 2.430 15 N HA 0.701 5.437 4.740 -0.007 0.000 0.292 15 N C -0.464 175.070 175.510 0.042 0.000 1.051 15 N CA -0.256 52.823 53.050 0.048 0.000 0.917 15 N CB 1.662 40.175 38.487 0.043 0.000 1.164 15 N HN 0.553 nan 8.380 nan 0.000 0.484 16 I N 0.543 121.147 120.570 0.057 0.000 2.447 16 I HA 0.236 4.402 4.170 -0.007 0.000 0.287 16 I C 0.083 176.224 176.117 0.039 0.000 1.023 16 I CA -0.601 60.724 61.300 0.041 0.000 1.083 16 I CB 2.059 40.094 38.000 0.058 0.000 1.245 16 I HN 0.338 nan 8.210 nan 0.000 0.434 17 E N 7.196 127.407 120.200 0.018 0.000 2.166 17 E HA 0.607 4.952 4.350 -0.007 0.000 0.275 17 E C -1.532 175.035 176.600 -0.055 0.000 0.941 17 E CA -0.620 55.790 56.400 0.015 0.000 0.784 17 E CB 1.440 31.171 29.700 0.052 0.000 1.115 17 E HN 0.505 nan 8.360 nan 0.000 0.399 18 L N 3.389 124.555 121.223 -0.095 0.000 2.325 18 L HA 0.468 4.804 4.340 -0.007 0.000 0.278 18 L C -0.115 176.539 176.870 -0.359 0.000 1.023 18 L CA -0.717 53.999 54.840 -0.207 0.000 0.811 18 L CB 1.772 43.703 42.059 -0.213 0.000 1.249 18 L HN 0.594 nan 8.230 nan 0.000 0.431 19 E N 3.023 122.967 120.200 -0.427 0.000 2.145 19 E HA 0.482 4.827 4.350 -0.007 0.000 0.270 19 E C -1.414 175.009 176.600 -0.295 0.000 0.906 19 E CA -0.592 55.495 56.400 -0.522 0.000 0.761 19 E CB 1.215 30.613 29.700 -0.503 0.000 1.116 19 E HN 0.460 nan 8.360 nan 0.000 0.408 20 L N 3.419 124.531 121.223 -0.185 0.000 2.307 20 L HA 0.324 4.659 4.340 -0.007 0.000 0.282 20 L C 0.118 176.966 176.870 -0.036 0.000 1.051 20 L CA -0.783 53.996 54.840 -0.102 0.000 0.804 20 L CB 1.144 43.219 42.059 0.026 0.000 1.197 20 L HN 0.543 nan 8.230 nan 0.000 0.431 21 D N 2.897 123.282 120.400 -0.025 0.000 2.494 21 D HA 0.025 4.661 4.640 -0.007 0.000 0.217 21 D C 0.830 177.153 176.300 0.037 0.000 1.153 21 D CA 0.086 54.085 54.000 -0.002 0.000 0.954 21 D CB 0.823 41.611 40.800 -0.020 0.000 1.034 21 D HN 0.451 nan 8.370 nan 0.000 0.518 22 K N 1.931 122.355 120.400 0.040 0.000 2.283 22 K HA -0.178 4.138 4.320 -0.007 0.000 0.202 22 K C 1.937 178.556 176.600 0.031 0.000 1.048 22 K CA 1.157 57.470 56.287 0.044 0.000 0.948 22 K CB 0.345 32.871 32.500 0.044 0.000 0.742 22 K HN 0.413 nan 8.250 nan 0.000 0.458 23 Q N 1.204 121.018 119.800 0.023 0.000 2.083 23 Q HA -0.079 4.257 4.340 -0.007 0.000 0.198 23 Q C 1.790 177.799 176.000 0.015 0.000 0.969 23 Q CA 1.243 57.056 55.803 0.016 0.000 0.838 23 Q CB -0.250 28.495 28.738 0.011 0.000 0.900 23 Q HN 0.158 nan 8.270 nan 0.000 0.436 24 K N -0.671 119.739 120.400 0.016 0.000 2.262 24 K HA 0.346 4.661 4.320 -0.007 0.000 0.200 24 K C 0.636 177.253 176.600 0.027 0.000 1.049 24 K CA 0.946 57.242 56.287 0.015 0.000 0.979 24 K CB 0.858 33.363 32.500 0.008 0.000 0.773 24 K HN 0.423 nan 8.250 nan 0.000 0.474 25 A N 2.328 125.174 122.820 0.044 0.000 3.355 25 A HA 0.271 4.586 4.320 -0.007 0.000 0.290 25 A C -2.039 175.571 177.584 0.044 0.000 0.973 25 A CA -0.931 51.141 52.037 0.059 0.000 0.933 25 A CB 0.615 19.689 19.000 0.124 0.000 1.138 25 A HN -0.120 nan 8.150 nan 0.000 0.490 26 P HA -0.131 nan 4.420 nan 0.000 0.217 26 P C 1.530 178.830 177.300 0.000 0.000 1.150 26 P CA 1.298 64.407 63.100 0.016 0.000 0.832 26 P CB 0.178 31.884 31.700 0.010 0.000 0.787 27 V N 0.340 120.247 119.914 -0.011 0.000 2.379 27 V HA -0.145 3.970 4.120 -0.007 0.000 0.245 27 V C 2.725 178.782 176.094 -0.063 0.000 1.044 27 V CA 2.199 64.480 62.300 -0.032 0.000 1.036 27 V CB -1.454 30.353 31.823 -0.028 0.000 0.664 27 V HN 0.147 nan 8.190 nan 0.000 0.453 28 S N 0.026 115.671 115.700 -0.091 0.000 2.368 28 S HA -0.143 4.323 4.470 -0.007 0.000 0.224 28 S C 2.041 176.486 174.600 -0.260 0.000 1.029 28 S CA 1.396 59.445 58.200 -0.252 0.000 0.988 28 S CB -0.161 62.834 63.200 -0.342 0.000 0.838 28 S HN 0.368 nan 8.310 nan 0.000 0.462 29 V N 1.794 121.674 119.914 -0.057 0.000 2.295 29 V HA -0.184 3.932 4.120 -0.007 0.000 0.246 29 V C 2.635 178.782 176.094 0.087 0.000 1.049 29 V CA 1.893 64.246 62.300 0.088 0.000 1.024 29 V CB -0.718 31.177 31.823 0.120 0.000 0.648 29 V HN 0.350 nan 8.190 nan 0.000 0.447 30 Q N 0.900 120.714 119.800 0.024 0.000 2.084 30 Q HA -0.210 4.126 4.340 -0.007 0.000 0.202 30 Q C 1.952 177.930 176.000 -0.038 0.000 0.978 30 Q CA 2.348 58.150 55.803 -0.002 0.000 0.844 30 Q CB -0.725 27.996 28.738 -0.027 0.000 0.898 30 Q HN 0.719 nan 8.270 nan 0.000 0.426 31 N N -0.937 117.728 118.700 -0.059 0.000 2.069 31 N HA -0.174 4.562 4.740 -0.007 0.000 0.191 31 N C 1.484 176.986 175.510 -0.014 0.000 1.031 31 N CA 1.623 54.607 53.050 -0.110 0.000 0.852 31 N CB -0.520 37.924 38.487 -0.071 0.000 1.018 31 N HN 0.347 nan 8.380 nan 0.000 0.423 32 F N 0.275 120.203 119.950 -0.036 0.000 2.102 32 F HA -0.126 4.395 4.527 -0.009 0.000 0.298 32 F C 2.102 178.005 175.800 0.172 0.000 1.105 32 F CA 1.131 59.219 58.000 0.147 0.000 1.239 32 F CB -0.286 38.757 39.000 0.071 0.000 0.991 32 F HN -0.084 nan 8.300 nan 0.000 0.474 33 V N 0.290 120.317 119.914 0.188 0.000 2.490 33 V HA -0.293 3.822 4.120 -0.007 0.000 0.250 33 V C 1.843 177.914 176.094 -0.039 0.000 1.061 33 V CA 2.094 64.444 62.300 0.083 0.000 1.064 33 V CB -0.688 31.200 31.823 0.110 0.000 0.670 33 V HN 0.316 nan 8.190 nan 0.000 0.461 34 D N -0.972 119.357 120.400 -0.117 0.000 2.144 34 D HA -0.152 4.483 4.640 -0.007 0.000 0.200 34 D C 2.048 178.192 176.300 -0.261 0.000 0.978 34 D CA 1.311 55.183 54.000 -0.212 0.000 0.833 34 D CB -0.258 40.352 40.800 -0.317 0.000 0.961 34 D HN 0.480 nan 8.370 nan 0.000 0.470 35 Y N 0.838 120.957 120.300 -0.301 0.000 2.181 35 Y HA -0.140 4.406 4.550 -0.008 0.000 0.288 35 Y C 2.555 178.236 175.900 -0.364 0.000 1.146 35 Y CA 0.319 58.118 58.100 -0.501 0.000 1.164 35 Y CB -0.817 37.087 38.460 -0.926 0.000 0.982 35 Y HN -0.167 nan 8.280 nan 0.000 0.515 36 V N 0.462 120.318 119.914 -0.096 0.000 2.287 36 V HA -0.317 3.799 4.120 -0.007 0.000 0.248 36 V C 2.043 178.144 176.094 0.011 0.000 1.053 36 V CA 2.139 64.440 62.300 0.002 0.000 1.027 36 V CB -0.593 31.214 31.823 -0.026 0.000 0.646 36 V HN 0.432 nan 8.190 nan 0.000 0.447 37 N N 0.533 119.223 118.700 -0.016 0.000 2.309 37 N HA -0.095 4.641 4.740 -0.007 0.000 0.182 37 N C 1.944 177.450 175.510 -0.007 0.000 1.018 37 N CA 1.616 54.662 53.050 -0.007 0.000 0.876 37 N CB -0.210 38.264 38.487 -0.021 0.000 0.972 37 N HN 0.658 nan 8.380 nan 0.000 0.434 38 S N -1.320 114.371 115.700 -0.015 0.000 2.593 38 S HA 0.236 4.701 4.470 -0.007 0.000 0.217 38 S C 1.401 176.022 174.600 0.036 0.000 0.966 38 S CA 0.479 58.681 58.200 0.003 0.000 0.914 38 S CB 0.177 63.373 63.200 -0.007 0.000 0.776 38 S HN 0.365 nan 8.310 nan 0.000 0.523 39 G N 0.860 109.685 108.800 0.043 0.000 2.159 39 G HA2 -0.346 3.610 3.960 -0.007 0.000 0.256 39 G HA3 -0.346 3.610 3.960 -0.007 0.000 0.256 39 G C 0.283 175.214 174.900 0.051 0.000 0.977 39 G CA 0.235 45.362 45.100 0.046 0.000 0.652 39 G HN 0.559 nan 8.290 nan 0.000 0.531 40 F N 0.449 120.326 119.950 -0.121 0.000 2.161 40 F HA 0.005 4.528 4.527 -0.007 0.000 0.300 40 F C 2.281 177.968 175.800 -0.187 0.000 1.089 40 F CA 2.217 60.102 58.000 -0.192 0.000 1.282 40 F CB -0.042 38.797 39.000 -0.268 0.000 1.010 40 F HN 0.230 nan 8.300 nan 0.000 0.485 41 Y N 0.086 120.472 120.300 0.145 0.000 2.519 41 Y HA 0.047 4.592 4.550 -0.008 0.000 0.287 41 Y C 0.651 176.530 175.900 -0.035 0.000 1.128 41 Y CA -0.110 58.019 58.100 0.048 0.000 1.282 41 Y CB -1.319 37.193 38.460 0.086 0.000 1.027 41 Y HN -0.104 nan 8.280 nan 0.000 0.551 42 N N 2.107 120.866 118.700 0.098 0.000 2.447 42 N HA -0.070 4.666 4.740 -0.007 0.000 0.263 42 N C 0.203 175.704 175.510 -0.015 0.000 1.226 42 N CA 0.536 53.612 53.050 0.044 0.000 0.906 42 N CB -0.184 38.319 38.487 0.026 0.000 1.060 42 N HN 0.172 nan 8.380 nan 0.000 0.468 43 N N -1.445 117.255 118.700 -0.000 0.000 2.741 43 N HA -0.172 4.564 4.740 -0.007 0.000 0.250 43 N C -0.449 175.031 175.510 -0.051 0.000 1.115 43 N CA 1.193 54.229 53.050 -0.023 0.000 0.724 43 N CB -1.652 36.813 38.487 -0.036 0.000 1.090 43 N HN 0.758 nan 8.380 nan 0.000 0.558 44 T N -2.718 111.810 114.554 -0.045 0.000 2.912 44 T HA 0.693 5.038 4.350 -0.007 0.000 0.280 44 T C 0.809 175.479 174.700 -0.050 0.000 0.989 44 T CA -0.076 61.989 62.100 -0.059 0.000 0.995 44 T CB 2.426 71.266 68.868 -0.047 0.000 1.077 44 T HN 0.224 nan 8.240 nan 0.000 0.531 45 T N -1.512 113.013 114.554 -0.049 0.000 2.926 45 T HA 0.643 4.989 4.350 -0.007 0.000 0.289 45 T C -0.791 173.833 174.700 -0.127 0.000 1.054 45 T CA -0.948 61.135 62.100 -0.028 0.000 1.015 45 T CB 0.837 69.726 68.868 0.036 0.000 1.167 45 T HN 0.438 nan 8.240 nan 0.000 0.526 46 F N 2.928 122.894 119.950 0.027 0.000 2.405 46 F HA 0.242 4.764 4.527 -0.008 0.000 0.358 46 F C 1.938 177.708 175.800 -0.050 0.000 1.151 46 F CA -0.556 57.425 58.000 -0.031 0.000 1.161 46 F CB 0.374 39.338 39.000 -0.060 0.000 1.245 46 F HN 0.760 nan 8.300 nan 0.000 0.545 47 H N 2.027 121.088 119.070 -0.016 0.000 2.553 47 H HA 0.225 4.777 4.556 -0.007 0.000 0.265 47 H C 0.284 175.544 175.328 -0.114 0.000 0.964 47 H CA -0.030 55.941 56.048 -0.128 0.000 1.156 47 H CB 0.349 29.935 29.762 -0.293 0.000 1.411 47 H HN 0.497 nan 8.280 nan 0.000 0.558 48 R N 1.427 121.639 120.500 -0.480 0.000 2.510 48 R HA 0.425 4.761 4.340 -0.007 0.000 0.294 48 R C -1.752 174.416 176.300 -0.220 0.000 1.056 48 R CA -0.594 55.303 56.100 -0.338 0.000 0.918 48 R CB 1.922 31.967 30.300 -0.425 0.000 1.187 48 R HN 0.114 nan 8.270 nan 0.000 0.437 49 V N 2.459 122.286 119.914 -0.144 0.000 2.638 49 V HA 0.694 4.810 4.120 -0.007 0.000 0.306 49 V C -0.731 175.313 176.094 -0.084 0.000 1.052 49 V CA -0.748 61.478 62.300 -0.124 0.000 0.885 49 V CB 1.895 33.657 31.823 -0.102 0.000 0.999 49 V HN 0.709 nan 8.190 nan 0.000 0.424 50 I N 5.326 125.852 120.570 -0.073 0.000 2.468 50 I HA 0.504 4.669 4.170 -0.007 0.000 0.285 50 I C -2.613 173.546 176.117 0.070 0.000 1.039 50 I CA -2.096 59.224 61.300 0.032 0.000 1.074 50 I CB 2.781 40.879 38.000 0.163 0.000 1.228 50 I HN 0.448 nan 8.210 nan 0.000 0.436 51 P HA 0.107 nan 4.420 nan 0.000 0.268 51 P C 0.909 178.267 177.300 0.097 0.000 1.205 51 P CA 0.549 63.679 63.100 0.050 0.000 0.771 51 P CB 0.679 32.396 31.700 0.028 0.000 0.858 52 G N 1.040 109.894 108.800 0.090 0.000 2.168 52 G HA2 -0.326 3.629 3.960 -0.007 0.000 0.263 52 G HA3 -0.326 3.629 3.960 -0.007 0.000 0.263 52 G C 0.208 175.240 174.900 0.220 0.000 0.977 52 G CA 0.353 45.521 45.100 0.113 0.000 0.659 52 G HN 0.525 nan 8.290 nan 0.000 0.533 53 F N 0.167 120.133 119.950 0.027 0.000 1.939 53 F HA 0.740 5.263 4.527 -0.007 0.000 0.225 53 F C 0.443 176.265 175.800 0.038 0.000 1.213 53 F CA 1.330 59.363 58.000 0.054 0.000 1.303 53 F CB 0.114 39.138 39.000 0.040 0.000 1.808 53 F HN 0.510 nan 8.300 nan 0.000 0.329 54 M N 1.245 120.699 119.600 -0.243 0.000 2.833 54 M HA 0.485 4.960 4.480 -0.007 0.000 0.270 54 M C -1.837 174.306 176.300 -0.263 0.000 1.209 54 M CA -0.856 54.263 55.300 -0.303 0.000 0.826 54 M CB 2.167 34.457 32.600 -0.517 0.000 1.657 54 M HN 0.214 nan 8.290 nan 0.000 0.492 55 I N -0.954 119.538 120.570 -0.131 0.000 2.465 55 I HA 0.775 4.940 4.170 -0.007 0.000 0.291 55 I C -1.360 174.810 176.117 0.089 0.000 1.014 55 I CA -0.573 60.666 61.300 -0.102 0.000 1.093 55 I CB 2.004 39.851 38.000 -0.255 0.000 1.267 55 I HN 0.952 nan 8.210 nan 0.000 0.431 56 Q N 4.337 124.163 119.800 0.043 0.000 2.337 56 Q HA 0.812 5.148 4.340 -0.007 0.000 0.266 56 Q C -0.868 175.052 176.000 -0.133 0.000 1.023 56 Q CA -0.640 55.141 55.803 -0.036 0.000 0.829 56 Q CB 2.430 31.045 28.738 -0.205 0.000 1.306 56 Q HN 1.083 nan 8.270 nan 0.000 0.449 57 G N -0.145 108.378 108.800 -0.462 0.000 2.682 57 G HA2 0.554 4.510 3.960 -0.007 0.000 0.303 57 G HA3 0.554 4.510 3.960 -0.007 0.000 0.303 57 G C -0.035 174.480 174.900 -0.642 0.000 1.341 57 G CA -0.203 44.527 45.100 -0.618 0.000 0.784 57 G HN 1.162 nan 8.290 nan 0.000 0.497 58 G N -2.017 106.566 108.800 -0.363 0.000 2.132 58 G HA2 0.224 4.180 3.960 -0.007 0.000 0.228 58 G HA3 0.224 4.180 3.960 -0.007 0.000 0.228 58 G C 0.951 175.978 174.900 0.212 0.000 1.000 58 G CA 1.265 46.411 45.100 0.078 0.000 0.693 58 G HN 1.952 nan 8.290 nan 0.000 0.515 59 G N -1.311 107.507 108.800 0.030 0.000 2.659 59 G HA2 0.537 4.493 3.960 -0.007 0.000 0.197 59 G HA3 0.537 4.493 3.960 -0.007 0.000 0.197 59 G C 0.134 174.719 174.900 -0.525 0.000 1.099 59 G CA -0.029 44.956 45.100 -0.192 0.000 0.759 59 G HN 0.429 nan 8.290 nan 0.000 0.715 60 F N 1.365 121.144 119.950 -0.286 0.000 2.577 60 F HA 0.527 5.050 4.527 -0.007 0.000 0.318 60 F C 0.811 176.482 175.800 -0.215 0.000 1.065 60 F CA -0.882 56.945 58.000 -0.288 0.000 0.929 60 F CB 2.055 40.810 39.000 -0.410 0.000 1.237 60 F HN 0.030 nan 8.300 nan 0.000 0.468 61 T N -2.426 112.122 114.554 -0.011 0.000 2.770 61 T HA 0.205 4.551 4.350 -0.007 0.000 0.281 61 T C 0.833 175.527 174.700 -0.010 0.000 0.981 61 T CA -0.467 61.610 62.100 -0.039 0.000 0.955 61 T CB 0.708 69.539 68.868 -0.061 0.000 1.060 61 T HN 0.714 nan 8.240 nan 0.000 0.531 62 E N 0.286 120.474 120.200 -0.019 0.000 2.338 62 E HA -0.053 4.292 4.350 -0.007 0.000 0.197 62 E C 2.380 178.967 176.600 -0.021 0.000 1.007 62 E CA 0.989 57.379 56.400 -0.016 0.000 0.849 62 E CB -0.257 29.437 29.700 -0.010 0.000 0.774 62 E HN 0.819 nan 8.360 nan 0.000 0.506 63 Q N 0.299 120.089 119.800 -0.017 0.000 2.280 63 Q HA 0.208 4.544 4.340 -0.007 0.000 0.202 63 Q C 0.920 176.911 176.000 -0.016 0.000 0.903 63 Q CA 0.058 55.853 55.803 -0.013 0.000 0.948 63 Q CB -0.164 28.570 28.738 -0.006 0.000 1.058 63 Q HN 0.126 nan 8.270 nan 0.000 0.493 64 M N -1.185 118.397 119.600 -0.029 0.000 2.576 64 M HA -0.175 4.301 4.480 -0.007 0.000 0.200 64 M C 0.285 176.661 176.300 0.126 0.000 0.487 64 M CA 1.160 56.433 55.300 -0.046 0.000 0.553 64 M CB -2.951 29.525 32.600 -0.207 0.000 2.042 64 M HN 0.894 nan 8.290 nan 0.000 0.758 65 Q N 0.656 120.512 119.800 0.095 0.000 2.279 65 Q HA 0.503 4.839 4.340 -0.007 0.000 0.256 65 Q C 0.279 176.257 176.000 -0.036 0.000 0.937 65 Q CA -0.154 55.679 55.803 0.051 0.000 0.933 65 Q CB 0.743 29.473 28.738 -0.014 0.000 1.189 65 Q HN 0.571 nan 8.270 nan 0.000 0.417 66 Q N 1.602 121.315 119.800 -0.146 0.000 2.296 66 Q HA 0.182 4.518 4.340 -0.007 0.000 0.262 66 Q C -0.641 175.158 176.000 -0.336 0.000 0.981 66 Q CA -0.096 55.374 55.803 -0.556 0.000 0.905 66 Q CB 0.590 29.044 28.738 -0.473 0.000 1.186 66 Q HN 0.650 nan 8.270 nan 0.000 0.399 67 K N 2.913 123.086 120.400 -0.378 0.000 2.237 67 K HA 0.132 4.448 4.320 -0.007 0.000 0.270 67 K C -0.299 176.275 176.600 -0.044 0.000 1.015 67 K CA -0.285 55.858 56.287 -0.239 0.000 0.949 67 K CB 0.760 32.958 32.500 -0.503 0.000 0.976 67 K HN 0.355 nan 8.250 nan 0.000 0.472 68 K N 4.174 124.602 120.400 0.047 0.000 2.284 68 K HA 0.164 4.480 4.320 -0.007 0.000 0.287 68 K C -2.088 174.636 176.600 0.206 0.000 1.081 68 K CA -1.555 54.785 56.287 0.088 0.000 0.910 68 K CB 0.587 33.119 32.500 0.052 0.000 1.088 68 K HN 0.374 nan 8.250 nan 0.000 0.478 69 P HA 0.182 nan 4.420 nan 0.000 0.284 69 P C -0.800 176.533 177.300 0.054 0.000 1.292 69 P CA -0.514 62.621 63.100 0.059 0.000 0.800 69 P CB 0.800 32.499 31.700 -0.001 0.000 1.188 70 N N -0.479 118.251 118.700 0.050 0.000 2.364 70 N HA 0.269 5.004 4.740 -0.007 0.000 0.264 70 N C -2.221 173.279 175.510 -0.016 0.000 1.263 70 N CA -1.207 51.818 53.050 -0.042 0.000 0.959 70 N CB -0.671 37.692 38.487 -0.206 0.000 1.204 70 N HN 0.357 nan 8.380 nan 0.000 0.550 71 P HA 0.059 nan 4.420 nan 0.000 0.267 71 P C -2.402 174.888 177.300 -0.016 0.000 1.200 71 P CA -0.548 62.536 63.100 -0.027 0.000 0.772 71 P CB -0.098 31.578 31.700 -0.040 0.000 0.855 72 P HA 0.174 nan 4.420 nan 0.000 0.272 72 P C -0.407 176.889 177.300 -0.007 0.000 1.240 72 P CA 0.021 63.128 63.100 0.011 0.000 0.791 72 P CB 0.506 32.215 31.700 0.015 0.000 0.978 73 I N -3.983 116.587 120.570 0.000 0.000 2.797 73 I HA 0.757 4.922 4.170 -0.007 0.000 0.307 73 I C 0.260 176.366 176.117 -0.019 0.000 1.033 73 I CA -1.630 59.660 61.300 -0.017 0.000 1.071 73 I CB 1.262 39.249 38.000 -0.022 0.000 1.255 73 I HN 0.151 nan 8.210 nan 0.000 0.445 74 K N 2.722 123.105 120.400 -0.028 0.000 2.355 74 K HA 0.141 4.456 4.320 -0.007 0.000 0.270 74 K C -0.157 176.433 176.600 -0.016 0.000 1.003 74 K CA -0.316 55.949 56.287 -0.037 0.000 0.957 74 K CB 0.032 32.511 32.500 -0.035 0.000 0.939 74 K HN 0.790 nan 8.250 nan 0.000 0.482 75 N N 1.701 120.381 118.700 -0.032 0.000 2.430 75 N HA 0.008 4.744 4.740 -0.007 0.000 0.265 75 N C -0.561 175.046 175.510 0.161 0.000 1.100 75 N CA 0.080 53.163 53.050 0.054 0.000 0.961 75 N CB 0.809 39.297 38.487 0.001 0.000 1.075 75 N HN 0.646 nan 8.380 nan 0.000 0.478 76 E N 2.327 122.612 120.200 0.142 0.000 2.411 76 E HA 0.158 4.504 4.350 -0.007 0.000 0.204 76 E C 0.712 177.362 176.600 0.084 0.000 1.059 76 E CA -0.329 56.136 56.400 0.109 0.000 1.112 76 E CB 0.280 30.016 29.700 0.061 0.000 1.168 76 E HN 0.638 nan 8.360 nan 0.000 0.445 77 A N 1.778 124.679 122.820 0.135 0.000 2.121 77 A HA -0.141 4.175 4.320 -0.007 0.000 0.218 77 A C 1.390 178.769 177.584 -0.341 0.000 1.154 77 A CA 0.991 53.012 52.037 -0.027 0.000 0.679 77 A CB -0.133 18.894 19.000 0.045 0.000 0.795 77 A HN 0.228 nan 8.150 nan 0.000 0.458 78 D N 0.202 120.278 120.400 -0.541 0.000 2.413 78 D HA -0.054 4.582 4.640 -0.007 0.000 0.237 78 D C 0.510 176.661 176.300 -0.249 0.000 1.171 78 D CA 0.295 53.882 54.000 -0.689 0.000 0.839 78 D CB -0.780 39.555 40.800 -0.776 0.000 0.950 78 D HN 0.519 nan 8.370 nan 0.000 0.499 79 N N 0.087 118.705 118.700 -0.137 0.000 2.398 79 N HA 0.059 4.795 4.740 -0.007 0.000 0.188 79 N C 1.565 177.048 175.510 -0.044 0.000 1.122 79 N CA 0.532 53.546 53.050 -0.059 0.000 0.866 79 N CB 0.004 38.480 38.487 -0.018 0.000 0.970 79 N HN 0.262 nan 8.380 nan 0.000 0.462 80 G N -0.206 108.563 108.800 -0.053 0.000 2.176 80 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.253 80 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.253 80 G C -0.323 174.569 174.900 -0.015 0.000 0.979 80 G CA 0.227 45.312 45.100 -0.025 0.000 0.641 80 G HN 0.335 nan 8.290 nan 0.000 0.530 81 L N 0.936 122.151 121.223 -0.014 0.000 2.305 81 L HA 0.559 4.895 4.340 -0.007 0.000 0.281 81 L C 1.111 177.979 176.870 -0.003 0.000 1.085 81 L CA -0.627 54.204 54.840 -0.014 0.000 0.813 81 L CB 0.888 42.936 42.059 -0.018 0.000 1.157 81 L HN 0.138 nan 8.230 nan 0.000 0.436 82 R N 1.952 122.446 120.500 -0.010 0.000 2.643 82 R HA 0.276 4.611 4.340 -0.007 0.000 0.272 82 R C -0.168 176.124 176.300 -0.012 0.000 0.995 82 R CA -0.805 55.294 56.100 -0.002 0.000 1.032 82 R CB 0.972 31.267 30.300 -0.008 0.000 1.126 82 R HN 0.518 nan 8.270 nan 0.000 0.505 83 N N 2.217 120.917 118.700 0.001 0.000 3.178 83 N HA 0.000 4.736 4.740 -0.007 0.000 0.300 83 N C -0.445 175.050 175.510 -0.025 0.000 1.242 83 N CA 0.224 53.275 53.050 0.001 0.000 1.192 83 N CB 0.491 39.009 38.487 0.052 0.000 1.463 83 N HN 0.556 nan 8.380 nan 0.000 0.539 84 T N -2.013 112.522 114.554 -0.032 0.000 2.902 84 T HA 0.239 4.585 4.350 -0.007 0.000 0.280 84 T C 0.641 175.326 174.700 -0.024 0.000 0.992 84 T CA -0.934 61.148 62.100 -0.029 0.000 1.015 84 T CB 1.826 70.676 68.868 -0.030 0.000 1.044 84 T HN 0.279 nan 8.240 nan 0.000 0.520 85 R N 0.064 120.556 120.500 -0.014 0.000 2.494 85 R HA 0.284 4.620 4.340 -0.007 0.000 0.291 85 R C 1.432 177.712 176.300 -0.034 0.000 0.953 85 R CA 1.594 57.688 56.100 -0.011 0.000 1.098 85 R CB -0.864 29.433 30.300 -0.005 0.000 0.911 85 R HN 1.231 nan 8.270 nan 0.000 0.407 86 G N 2.445 111.220 108.800 -0.043 0.000 2.176 86 G HA2 -0.290 3.665 3.960 -0.007 0.000 0.232 86 G HA3 -0.290 3.665 3.960 -0.007 0.000 0.232 86 G C 0.081 174.913 174.900 -0.114 0.000 0.986 86 G CA 0.247 45.305 45.100 -0.070 0.000 0.643 86 G HN 0.851 nan 8.290 nan 0.000 0.522 87 T N -1.013 113.469 114.554 -0.122 0.000 2.913 87 T HA 0.705 5.051 4.350 -0.007 0.000 0.287 87 T C 0.295 174.831 174.700 -0.272 0.000 1.008 87 T CA -0.361 61.621 62.100 -0.197 0.000 1.067 87 T CB 2.686 71.456 68.868 -0.164 0.000 0.996 87 T HN 0.884 nan 8.240 nan 0.000 0.513 88 I N 1.422 121.720 120.570 -0.453 0.000 2.441 88 I HA 0.681 4.846 4.170 -0.007 0.000 0.295 88 I C -0.355 175.326 176.117 -0.726 0.000 0.994 88 I CA -0.779 60.160 61.300 -0.601 0.000 1.144 88 I CB 1.089 38.599 38.000 -0.815 0.000 1.314 88 I HN 1.041 nan 8.210 nan 0.000 0.445 89 A N 7.646 130.096 122.820 -0.617 0.000 2.527 89 A HA 0.765 5.081 4.320 -0.007 0.000 0.293 89 A C -1.080 176.430 177.584 -0.123 0.000 1.117 89 A CA -0.824 50.978 52.037 -0.393 0.000 0.723 89 A CB 1.780 20.371 19.000 -0.681 0.000 1.313 89 A HN 0.595 nan 8.150 nan 0.000 0.411 90 M N 1.595 121.323 119.600 0.215 0.000 2.144 90 M HA 0.482 4.957 4.480 -0.007 0.000 0.356 90 M C 0.588 177.221 176.300 0.555 0.000 1.217 90 M CA -0.447 55.056 55.300 0.339 0.000 1.087 90 M CB 0.467 33.203 32.600 0.227 0.000 1.609 90 M HN 0.876 nan 8.290 nan 0.000 0.467 91 A N 5.364 128.545 122.820 0.601 0.000 2.332 91 A HA 0.772 5.088 4.320 -0.007 0.000 0.258 91 A C 0.313 178.164 177.584 0.445 0.000 1.087 91 A CA -0.236 52.162 52.037 0.602 0.000 0.802 91 A CB 0.618 19.886 19.000 0.447 0.000 1.042 91 A HN 0.962 nan 8.150 nan 0.000 0.489 92 R N -1.118 119.638 120.500 0.427 0.000 2.752 92 R HA 0.591 4.927 4.340 -0.007 0.000 0.277 92 R C -0.372 176.090 176.300 0.269 0.000 1.024 92 R CA -0.225 56.050 56.100 0.292 0.000 0.866 92 R CB 0.222 30.659 30.300 0.229 0.000 1.278 92 R HN 0.705 nan 8.270 nan 0.000 0.473 93 T N -2.201 112.462 114.554 0.182 0.000 2.920 93 T HA 0.533 4.878 4.350 -0.007 0.000 0.292 93 T C 1.532 176.308 174.700 0.128 0.000 1.093 93 T CA -0.274 61.919 62.100 0.156 0.000 0.944 93 T CB 0.705 69.643 68.868 0.115 0.000 1.605 93 T HN 0.709 nan 8.240 nan 0.000 0.590 94 A N 0.251 123.131 122.820 0.101 0.000 1.917 94 A HA -0.027 4.289 4.320 -0.007 0.000 0.219 94 A C 1.071 178.681 177.584 0.044 0.000 1.182 94 A CA 1.775 53.859 52.037 0.079 0.000 0.633 94 A CB -1.430 17.608 19.000 0.063 0.000 0.819 94 A HN 0.940 nan 8.150 nan 0.000 0.448 95 D N -1.024 119.394 120.400 0.029 0.000 2.390 95 D HA 0.218 4.853 4.640 -0.007 0.000 0.249 95 D C 1.363 177.646 176.300 -0.029 0.000 1.144 95 D CA 0.363 54.360 54.000 -0.005 0.000 0.880 95 D CB 0.804 41.600 40.800 -0.007 0.000 1.182 95 D HN 0.426 nan 8.370 nan 0.000 0.451 96 K N 1.935 122.284 120.400 -0.086 0.000 2.211 96 K HA -0.102 4.214 4.320 -0.007 0.000 0.203 96 K C -0.081 176.441 176.600 -0.131 0.000 1.050 96 K CA 0.968 57.169 56.287 -0.145 0.000 0.945 96 K CB 0.232 32.534 32.500 -0.330 0.000 0.732 96 K HN 0.287 nan 8.250 nan 0.000 0.451 97 D N 1.395 121.727 120.400 -0.114 0.000 3.071 97 D HA 0.051 4.686 4.640 -0.007 0.000 0.259 97 D C -0.031 176.254 176.300 -0.025 0.000 1.331 97 D CA 0.100 54.052 54.000 -0.079 0.000 0.861 97 D CB 1.060 41.802 40.800 -0.096 0.000 1.059 97 D HN 0.386 nan 8.370 nan 0.000 0.486 98 S N -1.626 114.078 115.700 0.007 0.000 2.603 98 S HA 0.350 4.816 4.470 -0.007 0.000 0.232 98 S C 0.983 175.625 174.600 0.070 0.000 1.016 98 S CA -0.567 57.654 58.200 0.036 0.000 0.976 98 S CB 0.570 63.798 63.200 0.047 0.000 0.921 98 S HN 0.186 nan 8.310 nan 0.000 0.516 99 A N 2.134 125.003 122.820 0.083 0.000 2.511 99 A HA 0.537 4.853 4.320 -0.007 0.000 0.242 99 A C 1.185 178.831 177.584 0.103 0.000 1.069 99 A CA 0.392 52.502 52.037 0.121 0.000 0.763 99 A CB 0.158 19.238 19.000 0.133 0.000 1.001 99 A HN 0.607 nan 8.150 nan 0.000 0.498 100 T N -1.399 113.228 114.554 0.122 0.000 3.409 100 T HA 0.158 4.503 4.350 -0.007 0.000 0.188 100 T C 1.526 176.320 174.700 0.155 0.000 0.929 100 T CA 0.907 63.081 62.100 0.124 0.000 1.184 100 T CB -0.464 68.449 68.868 0.075 0.000 1.570 100 T HN 1.151 nan 8.240 nan 0.000 0.367 101 S N 0.124 115.815 115.700 -0.015 0.000 2.520 101 S HA 0.291 4.757 4.470 -0.007 0.000 0.219 101 S C 0.635 175.382 174.600 0.244 0.000 1.028 101 S CA -0.586 57.479 58.200 -0.224 0.000 0.921 101 S CB -0.390 62.203 63.200 -1.013 0.000 0.844 101 S HN 0.553 nan 8.310 nan 0.000 0.495 102 Q N 1.325 121.264 119.800 0.232 0.000 2.314 102 Q HA 0.527 4.863 4.340 -0.007 0.000 0.258 102 Q C -0.895 175.323 176.000 0.363 0.000 0.954 102 Q CA -0.366 55.586 55.803 0.249 0.000 0.890 102 Q CB 0.729 29.606 28.738 0.232 0.000 1.210 102 Q HN 0.659 nan 8.270 nan 0.000 0.410 103 F N 0.262 120.388 119.950 0.292 0.000 2.620 103 F HA 0.811 5.336 4.527 -0.004 0.000 0.320 103 F C -1.100 174.885 175.800 0.308 0.000 1.069 103 F CA -1.714 56.451 58.000 0.275 0.000 0.953 103 F CB 1.057 40.218 39.000 0.267 0.000 1.322 103 F HN 0.408 nan 8.300 nan 0.000 0.479 104 F N -0.164 119.965 119.950 0.299 0.000 2.588 104 F HA 0.814 5.338 4.527 -0.005 0.000 0.310 104 F C -1.703 174.201 175.800 0.173 0.000 1.082 104 F CA -1.681 56.405 58.000 0.143 0.000 0.929 104 F CB 1.479 40.449 39.000 -0.050 0.000 1.254 104 F HN 0.460 nan 8.300 nan 0.000 0.455 105 I N 3.297 124.027 120.570 0.268 0.000 2.339 105 I HA 0.215 4.381 4.170 -0.007 0.000 0.290 105 I C -0.495 175.689 176.117 0.111 0.000 0.994 105 I CA -0.714 60.643 61.300 0.094 0.000 1.191 105 I CB 1.092 39.139 38.000 0.078 0.000 1.343 105 I HN 0.571 nan 8.210 nan 0.000 0.458 106 N N 5.738 124.493 118.700 0.091 0.000 2.468 106 N HA 0.036 4.772 4.740 -0.007 0.000 0.265 106 N C 0.708 176.246 175.510 0.047 0.000 1.199 106 N CA 0.068 53.184 53.050 0.111 0.000 0.928 106 N CB 2.035 40.582 38.487 0.100 0.000 1.059 106 N HN 0.513 nan 8.380 nan 0.000 0.467 107 V N -1.028 118.920 119.914 0.057 0.000 3.376 107 V HA 0.619 4.734 4.120 -0.007 0.000 0.313 107 V C 0.439 176.565 176.094 0.052 0.000 1.393 107 V CA -0.140 62.179 62.300 0.032 0.000 1.125 107 V CB -0.434 31.396 31.823 0.012 0.000 1.037 107 V HN 0.621 nan 8.190 nan 0.000 0.440 108 A N -0.649 122.217 122.820 0.077 0.000 2.599 108 A HA 0.664 4.980 4.320 -0.007 0.000 0.290 108 A C -1.584 176.027 177.584 0.045 0.000 1.101 108 A CA -0.612 51.465 52.037 0.067 0.000 0.674 108 A CB 0.953 20.014 19.000 0.101 0.000 1.277 108 A HN 0.152 nan 8.150 nan 0.000 0.419 109 D N 2.295 122.707 120.400 0.020 0.000 2.342 109 D HA 0.201 4.837 4.640 -0.007 0.000 0.260 109 D C -0.637 175.624 176.300 -0.066 0.000 1.278 109 D CA 0.498 54.489 54.000 -0.016 0.000 0.910 109 D CB 0.243 41.037 40.800 -0.010 0.000 1.079 109 D HN 0.349 nan 8.370 nan 0.000 0.496 110 N N 1.692 120.289 118.700 -0.171 0.000 3.112 110 N HA 0.177 4.912 4.740 -0.007 0.000 0.270 110 N C 0.704 175.813 175.510 -0.669 0.000 1.385 110 N CA -0.273 52.430 53.050 -0.579 0.000 0.986 110 N CB 1.445 39.614 38.487 -0.529 0.000 1.261 110 N HN 0.304 nan 8.380 nan 0.000 0.495 111 A N 0.581 123.178 122.820 -0.373 0.000 2.066 111 A HA -0.100 4.216 4.320 -0.007 0.000 0.218 111 A C 1.439 178.956 177.584 -0.112 0.000 1.157 111 A CA 0.655 52.594 52.037 -0.164 0.000 0.670 111 A CB -0.735 18.242 19.000 -0.038 0.000 0.804 111 A HN 0.532 nan 8.150 nan 0.000 0.453 112 F N -1.282 118.693 119.950 0.041 0.000 2.583 112 F HA 0.090 4.614 4.527 -0.006 0.000 0.297 112 F C 1.168 177.033 175.800 0.107 0.000 1.131 112 F CA 0.525 58.550 58.000 0.041 0.000 1.467 112 F CB -0.648 38.343 39.000 -0.015 0.000 1.097 112 F HN 0.093 nan 8.300 nan 0.000 0.586 113 L N -0.323 120.849 121.223 -0.085 0.000 2.616 113 L HA 0.183 4.519 4.340 -0.007 0.000 0.229 113 L C 0.149 177.180 176.870 0.268 0.000 1.110 113 L CA -0.153 54.806 54.840 0.197 0.000 0.884 113 L CB -0.388 41.718 42.059 0.079 0.000 1.115 113 L HN -0.065 nan 8.230 nan 0.000 0.481 114 D N -0.068 120.404 120.400 0.120 0.000 2.341 114 D HA 0.009 4.645 4.640 -0.007 0.000 0.245 114 D C 0.289 176.651 176.300 0.103 0.000 1.106 114 D CA -0.042 54.024 54.000 0.111 0.000 0.905 114 D CB 0.522 41.350 40.800 0.047 0.000 1.202 114 D HN 0.039 nan 8.370 nan 0.000 0.426 115 H N 0.772 119.822 119.070 -0.033 0.000 3.125 115 H HA 0.197 4.749 4.556 -0.006 0.000 0.310 115 H C 0.120 175.381 175.328 -0.110 0.000 0.980 115 H CA 0.623 56.578 56.048 -0.155 0.000 1.422 115 H CB 0.189 29.770 29.762 -0.301 0.000 1.432 115 H HN 0.492 nan 8.280 nan 0.000 0.577 116 G N 2.057 110.534 108.800 -0.539 0.000 2.911 116 G HA2 0.316 4.271 3.960 -0.007 0.000 0.299 116 G HA3 0.316 4.271 3.960 -0.007 0.000 0.299 116 G C 0.277 174.950 174.900 -0.379 0.000 1.283 116 G CA 0.215 45.087 45.100 -0.381 0.000 0.805 116 G HN 0.619 nan 8.290 nan 0.000 0.548 117 Q N -1.837 117.852 119.800 -0.185 0.000 2.311 117 Q HA 0.210 4.546 4.340 -0.007 0.000 0.203 117 Q C 2.536 178.499 176.000 -0.062 0.000 0.954 117 Q CA 2.212 57.947 55.803 -0.112 0.000 0.885 117 Q CB -0.781 27.921 28.738 -0.059 0.000 0.963 117 Q HN 1.097 nan 8.270 nan 0.000 0.471 118 R N 0.207 120.678 120.500 -0.049 0.000 2.161 118 R HA 0.428 4.763 4.340 -0.007 0.000 0.213 118 R C 1.057 177.366 176.300 0.014 0.000 1.055 118 R CA 1.817 57.913 56.100 -0.006 0.000 0.996 118 R CB -0.846 29.460 30.300 0.011 0.000 0.901 118 R HN 1.075 nan 8.270 nan 0.000 0.456 119 D N -2.793 117.604 120.400 -0.005 0.000 2.706 119 D HA 0.454 5.089 4.640 -0.007 0.000 0.227 119 D C -0.148 176.171 176.300 0.032 0.000 1.233 119 D CA -0.166 53.866 54.000 0.053 0.000 0.768 119 D CB 0.061 40.918 40.800 0.095 0.000 1.490 119 D HN 0.081 nan 8.370 nan 0.000 0.458 120 F N 1.392 121.340 119.950 -0.003 0.000 2.293 120 F HA 0.356 4.878 4.527 -0.008 0.000 0.300 120 F C 1.847 177.739 175.800 0.154 0.000 1.086 120 F CA 2.649 60.715 58.000 0.109 0.000 1.375 120 F CB -0.024 39.034 39.000 0.096 0.000 1.045 120 F HN 1.325 nan 8.300 nan 0.000 0.516 121 G N -0.889 107.990 108.800 0.131 0.000 2.681 121 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.220 121 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.220 121 G C -1.369 173.471 174.900 -0.100 0.000 1.353 121 G CA -0.323 44.837 45.100 0.099 0.000 0.872 121 G HN 0.196 nan 8.290 nan 0.000 0.557 122 Y N 0.150 120.614 120.300 0.272 0.000 2.376 122 Y HA 0.653 5.198 4.550 -0.008 0.000 0.340 122 Y C 0.833 176.868 175.900 0.224 0.000 0.965 122 Y CA -0.122 58.163 58.100 0.308 0.000 1.078 122 Y CB 2.104 40.837 38.460 0.455 0.000 1.193 122 Y HN 1.081 nan 8.280 nan 0.000 0.452 123 A N 3.231 126.235 122.820 0.306 0.000 2.404 123 A HA 0.523 4.838 4.320 -0.007 0.000 0.273 123 A C -0.498 177.214 177.584 0.213 0.000 1.144 123 A CA -0.417 51.749 52.037 0.214 0.000 0.806 123 A CB -0.282 18.827 19.000 0.182 0.000 1.080 123 A HN 0.566 nan 8.150 nan 0.000 0.509 124 V N 3.699 123.691 119.914 0.131 0.000 2.465 124 V HA 0.366 4.481 4.120 -0.007 0.000 0.279 124 V C 0.302 176.453 176.094 0.095 0.000 1.045 124 V CA 0.305 62.625 62.300 0.034 0.000 0.938 124 V CB 0.542 32.341 31.823 -0.040 0.000 0.986 124 V HN 0.931 nan 8.190 nan 0.000 0.467 125 F N 1.612 121.478 119.950 -0.139 0.000 2.880 125 F HA 0.831 5.353 4.527 -0.009 0.000 0.328 125 F C 0.426 176.119 175.800 -0.177 0.000 1.146 125 F CA 0.059 57.977 58.000 -0.136 0.000 1.135 125 F CB 0.384 39.307 39.000 -0.128 0.000 1.151 125 F HN 0.637 nan 8.300 nan 0.000 0.523 126 G N 1.143 109.593 108.800 -0.582 0.000 2.341 126 G HA2 0.463 4.419 3.960 -0.007 0.000 0.299 126 G HA3 0.463 4.419 3.960 -0.007 0.000 0.299 126 G C -2.177 172.465 174.900 -0.430 0.000 1.274 126 G CA -0.697 44.109 45.100 -0.488 0.000 0.853 126 G HN 0.403 nan 8.290 nan 0.000 0.493 127 K N -1.303 118.887 120.400 -0.351 0.000 2.556 127 K HA 0.693 5.009 4.320 -0.007 0.000 0.274 127 K C -1.360 175.097 176.600 -0.237 0.000 0.966 127 K CA -0.903 55.225 56.287 -0.266 0.000 0.865 127 K CB 2.177 34.567 32.500 -0.184 0.000 1.444 127 K HN 0.454 nan 8.250 nan 0.000 0.433 128 V N 2.866 122.672 119.914 -0.180 0.000 2.439 128 V HA 0.021 4.136 4.120 -0.007 0.000 0.271 128 V C 1.145 177.177 176.094 -0.102 0.000 1.040 128 V CA -0.161 62.060 62.300 -0.133 0.000 1.002 128 V CB 0.864 32.630 31.823 -0.095 0.000 1.000 128 V HN 0.710 nan 8.190 nan 0.000 0.477 129 V N 1.934 121.791 119.914 -0.095 0.000 3.644 129 V HA 0.414 4.530 4.120 -0.007 0.000 0.267 129 V C 0.532 176.615 176.094 -0.018 0.000 1.277 129 V CA 0.469 62.737 62.300 -0.054 0.000 1.096 129 V CB -0.255 31.540 31.823 -0.047 0.000 0.828 129 V HN 0.737 nan 8.190 nan 0.000 0.446 130 K N -0.077 120.313 120.400 -0.017 0.000 2.543 130 K HA 0.564 4.879 4.320 -0.007 0.000 0.255 130 K C 0.162 176.758 176.600 -0.007 0.000 0.934 130 K CA 0.068 56.353 56.287 -0.002 0.000 0.810 130 K CB 1.640 34.151 32.500 0.018 0.000 1.315 130 K HN 0.652 nan 8.250 nan 0.000 0.433 131 G N 3.690 112.485 108.800 -0.008 0.000 2.141 131 G HA2 -0.179 3.776 3.960 -0.007 0.000 0.195 131 G HA3 -0.179 3.776 3.960 -0.007 0.000 0.195 131 G C 0.550 175.435 174.900 -0.024 0.000 1.012 131 G CA 0.076 45.170 45.100 -0.010 0.000 0.696 131 G HN 0.483 nan 8.290 nan 0.000 0.508 132 M N 1.389 120.973 119.600 -0.028 0.000 2.279 132 M HA -0.025 4.451 4.480 -0.007 0.000 0.264 132 M C 2.388 178.667 176.300 -0.036 0.000 1.062 132 M CA 2.138 57.416 55.300 -0.036 0.000 1.099 132 M CB -0.839 31.741 32.600 -0.033 0.000 1.394 132 M HN 0.616 nan 8.290 nan 0.000 0.426 133 D N -0.518 119.866 120.400 -0.027 0.000 2.178 133 D HA -0.105 4.531 4.640 -0.007 0.000 0.201 133 D C 1.878 178.156 176.300 -0.035 0.000 0.980 133 D CA 1.043 55.028 54.000 -0.026 0.000 0.842 133 D CB -0.862 39.928 40.800 -0.017 0.000 0.948 133 D HN 0.246 nan 8.370 nan 0.000 0.472 134 V N 1.531 121.422 119.914 -0.037 0.000 2.358 134 V HA -0.142 3.974 4.120 -0.007 0.000 0.246 134 V C 2.956 178.994 176.094 -0.093 0.000 1.047 134 V CA 1.661 63.931 62.300 -0.050 0.000 1.035 134 V CB -0.912 30.892 31.823 -0.032 0.000 0.658 134 V HN 0.363 nan 8.190 nan 0.000 0.452 135 A N -0.116 122.643 122.820 -0.102 0.000 1.902 135 A HA -0.261 4.055 4.320 -0.007 0.000 0.217 135 A C 2.010 179.518 177.584 -0.127 0.000 1.181 135 A CA 2.049 53.995 52.037 -0.151 0.000 0.623 135 A CB -0.615 18.318 19.000 -0.112 0.000 0.818 135 A HN 0.526 nan 8.150 nan 0.000 0.443 136 D N -0.235 120.117 120.400 -0.079 0.000 2.097 136 D HA -0.091 4.544 4.640 -0.007 0.000 0.195 136 D C 2.419 178.682 176.300 -0.062 0.000 0.989 136 D CA 2.251 56.217 54.000 -0.058 0.000 0.827 136 D CB -0.287 40.492 40.800 -0.036 0.000 0.966 136 D HN 0.539 nan 8.370 nan 0.000 0.456 137 K N 1.007 121.369 120.400 -0.063 0.000 2.057 137 K HA -0.078 4.238 4.320 -0.007 0.000 0.207 137 K C 2.260 178.815 176.600 -0.076 0.000 1.049 137 K CA 1.105 57.359 56.287 -0.056 0.000 0.931 137 K CB -1.171 31.303 32.500 -0.044 0.000 0.714 137 K HN 0.215 nan 8.250 nan 0.000 0.440 138 I N 1.971 122.468 120.570 -0.120 0.000 2.264 138 I HA -0.264 3.901 4.170 -0.007 0.000 0.248 138 I C 2.768 178.800 176.117 -0.142 0.000 1.111 138 I CA 1.811 63.013 61.300 -0.163 0.000 1.382 138 I CB -0.234 37.572 38.000 -0.323 0.000 1.060 138 I HN 0.521 nan 8.210 nan 0.000 0.418 139 S N -0.004 115.618 115.700 -0.130 0.000 2.474 139 S HA -0.175 4.290 4.470 -0.007 0.000 0.235 139 S C 1.680 176.247 174.600 -0.055 0.000 0.997 139 S CA 0.806 58.950 58.200 -0.094 0.000 0.949 139 S CB -0.229 62.929 63.200 -0.070 0.000 0.766 139 S HN 0.552 nan 8.310 nan 0.000 0.517 140 Q N 1.005 120.775 119.800 -0.049 0.000 2.247 140 Q HA 0.302 4.638 4.340 -0.007 0.000 0.211 140 Q C 0.293 176.279 176.000 -0.024 0.000 0.861 140 Q CA -0.142 55.645 55.803 -0.028 0.000 0.949 140 Q CB 1.141 29.866 28.738 -0.022 0.000 1.115 140 Q HN 0.678 nan 8.270 nan 0.000 0.507 141 V N -0.674 119.220 119.914 -0.033 0.000 2.811 141 V HA 0.301 4.417 4.120 -0.007 0.000 0.302 141 V C -2.390 173.694 176.094 -0.017 0.000 1.063 141 V CA -2.116 60.170 62.300 -0.023 0.000 1.088 141 V CB 0.074 31.880 31.823 -0.027 0.000 0.982 141 V HN -0.037 nan 8.190 nan 0.000 0.485 142 P HA 0.278 nan 4.420 nan 0.000 0.265 142 P C -0.080 177.216 177.300 -0.006 0.000 1.193 142 P CA 0.395 63.500 63.100 0.009 0.000 0.765 142 P CB 0.357 32.072 31.700 0.026 0.000 0.823 143 T N -0.646 113.907 114.554 -0.001 0.000 2.864 143 T HA 0.747 5.093 4.350 -0.007 0.000 0.289 143 T C -0.713 173.998 174.700 0.019 0.000 1.082 143 T CA -0.752 61.315 62.100 -0.055 0.000 1.009 143 T CB 1.864 70.697 68.868 -0.058 0.000 1.234 143 T HN 0.704 nan 8.240 nan 0.000 0.526 144 H N -0.713 118.359 119.070 0.002 0.000 2.981 144 H HA 0.477 5.029 4.556 -0.007 0.000 0.327 144 H C -1.809 173.527 175.328 0.013 0.000 1.342 144 H CA -0.888 55.163 56.048 0.006 0.000 1.123 144 H CB 1.051 30.816 29.762 0.005 0.000 1.851 144 H HN 0.798 nan 8.280 nan 0.000 0.531 145 D N 0.995 121.536 120.400 0.234 0.000 2.351 145 D HA 0.355 4.991 4.640 -0.007 0.000 0.251 145 D C -0.605 175.845 176.300 0.249 0.000 1.137 145 D CA -0.325 53.772 54.000 0.160 0.000 0.879 145 D CB 1.363 42.222 40.800 0.098 0.000 1.181 145 D HN 0.371 nan 8.370 nan 0.000 0.448 146 V N 4.269 124.288 119.914 0.174 0.000 2.409 146 V HA 0.622 4.738 4.120 -0.007 0.000 0.290 146 V C 1.385 177.573 176.094 0.158 0.000 1.017 146 V CA -0.001 62.407 62.300 0.178 0.000 0.841 146 V CB 0.377 32.284 31.823 0.139 0.000 1.003 146 V HN 1.024 nan 8.190 nan 0.000 0.426 147 G N 7.448 116.311 108.800 0.105 0.000 2.685 147 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.329 147 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.329 147 G C -0.645 174.251 174.900 -0.007 0.000 1.271 147 G CA 0.716 45.850 45.100 0.058 0.000 1.003 147 G HN 0.650 nan 8.290 nan 0.000 0.549 148 P HA 0.162 nan 4.420 nan 0.000 0.245 148 P C -0.174 176.912 177.300 -0.357 0.000 1.206 148 P CA 0.726 63.659 63.100 -0.277 0.000 0.781 148 P CB 0.082 31.528 31.700 -0.422 0.000 0.994 149 Y N 0.547 120.833 120.300 -0.023 0.000 2.341 149 Y HA 0.515 5.061 4.550 -0.007 0.000 0.340 149 Y C 1.320 177.199 175.900 -0.036 0.000 0.997 149 Y CA -0.590 57.481 58.100 -0.048 0.000 1.149 149 Y CB 0.683 39.076 38.460 -0.112 0.000 1.171 149 Y HN -0.129 nan 8.280 nan 0.000 0.494 150 Q N 1.890 121.748 119.800 0.097 0.000 2.235 150 Q HA 0.423 4.759 4.340 -0.007 0.000 0.256 150 Q C 0.243 176.256 176.000 0.021 0.000 0.951 150 Q CA -0.775 55.057 55.803 0.049 0.000 0.890 150 Q CB 0.616 29.371 28.738 0.028 0.000 1.279 150 Q HN 0.849 nan 8.270 nan 0.000 0.444 151 N N -0.630 118.069 118.700 -0.002 0.000 2.780 151 N HA -0.131 4.605 4.740 -0.007 0.000 0.248 151 N C -0.718 174.744 175.510 -0.080 0.000 1.102 151 N CA 0.856 53.885 53.050 -0.034 0.000 0.697 151 N CB -1.899 36.570 38.487 -0.030 0.000 1.028 151 N HN 0.564 nan 8.380 nan 0.000 0.554 152 V N 1.054 120.900 119.914 -0.115 0.000 2.461 152 V HA 0.269 4.385 4.120 -0.007 0.000 0.275 152 V C -1.754 174.211 176.094 -0.215 0.000 1.047 152 V CA -1.269 60.934 62.300 -0.162 0.000 0.955 152 V CB 1.271 32.983 31.823 -0.184 0.000 0.988 152 V HN -0.055 nan 8.190 nan 0.000 0.471 153 P HA 0.075 nan 4.420 nan 0.000 0.262 153 P C 0.751 177.961 177.300 -0.151 0.000 1.182 153 P CA 0.424 63.455 63.100 -0.114 0.000 0.761 153 P CB 0.580 32.249 31.700 -0.051 0.000 0.795 154 S N 1.835 117.461 115.700 -0.123 0.000 2.382 154 S HA -0.103 4.362 4.470 -0.007 0.000 0.228 154 S C 0.983 175.579 174.600 -0.006 0.000 1.027 154 S CA 1.343 59.510 58.200 -0.055 0.000 0.991 154 S CB -0.145 63.101 63.200 0.076 0.000 0.823 154 S HN 0.419 nan 8.310 nan 0.000 0.469 155 K N 2.015 122.411 120.400 -0.007 0.000 2.274 155 K HA 0.373 4.689 4.320 -0.007 0.000 0.262 155 K C -3.102 173.498 176.600 -0.000 0.000 0.961 155 K CA -2.537 53.753 56.287 0.004 0.000 0.833 155 K CB 1.252 33.759 32.500 0.012 0.000 1.102 155 K HN -0.041 nan 8.250 nan 0.000 0.436 156 P HA 0.009 nan 4.420 nan 0.000 0.265 156 P C -0.749 176.574 177.300 0.039 0.000 1.193 156 P CA -0.289 62.819 63.100 0.014 0.000 0.765 156 P CB 0.513 32.220 31.700 0.012 0.000 0.823 157 V N 4.862 124.819 119.914 0.072 0.000 2.294 157 V HA 0.235 4.351 4.120 -0.007 0.000 0.272 157 V C 0.346 176.547 176.094 0.178 0.000 1.027 157 V CA -0.546 61.828 62.300 0.123 0.000 0.823 157 V CB 1.237 33.147 31.823 0.145 0.000 1.030 157 V HN 0.412 nan 8.190 nan 0.000 0.457 158 V N 6.268 126.260 119.914 0.131 0.000 2.483 158 V HA 0.602 4.718 4.120 -0.007 0.000 0.295 158 V C -0.028 176.140 176.094 0.123 0.000 1.035 158 V CA -0.560 61.801 62.300 0.102 0.000 0.896 158 V CB 1.692 33.547 31.823 0.053 0.000 0.986 158 V HN 0.690 nan 8.190 nan 0.000 0.447 159 I N 6.774 127.396 120.570 0.087 0.000 2.389 159 I HA 0.126 4.291 4.170 -0.007 0.000 0.295 159 I C 1.143 177.306 176.117 0.076 0.000 1.117 159 I CA 0.126 61.485 61.300 0.098 0.000 1.317 159 I CB 0.667 38.696 38.000 0.047 0.000 1.431 159 I HN 0.707 nan 8.210 nan 0.000 0.521 160 L N 4.559 125.830 121.223 0.080 0.000 2.156 160 L HA -0.031 4.305 4.340 -0.007 0.000 0.208 160 L C 0.949 177.854 176.870 0.058 0.000 1.095 160 L CA 0.740 55.614 54.840 0.058 0.000 0.770 160 L CB -0.306 41.785 42.059 0.054 0.000 0.914 160 L HN 0.774 nan 8.230 nan 0.000 0.439 161 S N -1.568 114.176 115.700 0.074 0.000 2.547 161 S HA 0.774 5.240 4.470 -0.007 0.000 0.270 161 S C -1.034 173.624 174.600 0.095 0.000 1.150 161 S CA -0.479 57.767 58.200 0.076 0.000 0.850 161 S CB 2.238 65.474 63.200 0.060 0.000 1.118 161 S HN 0.052 nan 8.310 nan 0.000 0.461 162 A N 1.501 124.384 122.820 0.105 0.000 2.359 162 A HA 0.923 5.239 4.320 -0.007 0.000 0.303 162 A C -0.153 177.487 177.584 0.093 0.000 1.066 162 A CA -0.318 51.785 52.037 0.110 0.000 0.730 162 A CB 1.389 20.475 19.000 0.144 0.000 1.211 162 A HN 1.923 nan 8.150 nan 0.000 0.439 163 T N -0.852 113.753 114.554 0.087 0.000 2.916 163 T HA 0.610 4.956 4.350 -0.007 0.000 0.305 163 T C -0.641 174.111 174.700 0.087 0.000 1.119 163 T CA -0.589 61.556 62.100 0.075 0.000 1.008 163 T CB 1.046 69.951 68.868 0.061 0.000 1.129 163 T HN 0.773 nan 8.240 nan 0.000 0.480 164 V N 3.796 123.758 119.914 0.081 0.000 2.637 164 V HA 0.306 4.422 4.120 -0.007 0.000 0.296 164 V C 0.518 176.659 176.094 0.079 0.000 1.046 164 V CA -0.469 61.886 62.300 0.093 0.000 1.066 164 V CB 0.465 32.337 31.823 0.082 0.000 0.968 164 V HN 0.765 nan 8.190 nan 0.000 0.483 165 L N 5.749 127.028 121.223 0.093 0.000 2.379 165 L HA 0.450 4.785 4.340 -0.007 0.000 0.269 165 L C -1.524 175.370 176.870 0.039 0.000 1.084 165 L CA -1.601 53.278 54.840 0.066 0.000 0.802 165 L CB 0.468 42.573 42.059 0.077 0.000 1.175 165 L HN 0.519 nan 8.230 nan 0.000 0.448 166 P HA 0.000 nan 4.420 nan 0.000 0.216 166 P CA 0.000 63.101 63.100 0.001 0.000 0.800 166 P CB 0.000 31.699 31.700 -0.002 0.000 0.726