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 1prx_1_A DATA FIRST_RESID 5 DATA SEQUENCE LLLGDVAPNF EANTTVGRIR FHDFLGDSWG ILFSHPRDFT PVXTTELGRA DATA SEQUENCE AKLAPEFAKR NVKLIALSID SVEDHLAWSK DINAYNSEEP TEKLPFPIID DATA SEQUENCE DRNRELAILL GMLDPAEKDE KGMPVTARVV FVFGPDKKLK LSILYPATTG DATA SEQUENCE RNFDEILRVV ISLQLTAEKR VATPVDWKDG DSVMVLPTIP EEEAKKLFPK DATA SEQUENCE GVFTKELPSG KKYLRYTPQP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.946 176.870 0.126 0.000 1.165 5 L CA 0.000 54.925 54.840 0.143 0.000 0.813 5 L CB 0.000 42.165 42.059 0.176 0.000 0.961 6 L N 1.380 122.659 121.223 0.093 0.000 2.400 6 L HA 0.548 4.888 4.340 -0.001 0.000 0.264 6 L C -0.140 176.774 176.870 0.074 0.000 1.061 6 L CA -0.970 53.912 54.840 0.070 0.000 0.799 6 L CB 1.272 43.361 42.059 0.050 0.000 1.240 6 L HN 0.388 nan 8.230 nan 0.000 0.461 7 L N 1.148 122.403 121.223 0.054 0.000 2.499 7 L HA 0.123 4.463 4.340 -0.001 0.000 0.273 7 L C 1.149 178.049 176.870 0.050 0.000 1.195 7 L CA 0.913 55.782 54.840 0.050 0.000 0.882 7 L CB 0.209 42.287 42.059 0.033 0.000 1.133 7 L HN 1.000 nan 8.230 nan 0.000 0.483 8 G N 1.795 110.630 108.800 0.058 0.000 2.213 8 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.236 8 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.236 8 G C 0.065 175.000 174.900 0.058 0.000 0.991 8 G CA -0.296 44.832 45.100 0.047 0.000 0.629 8 G HN 0.604 nan 8.290 nan 0.000 0.517 9 D N 0.749 121.199 120.400 0.083 0.000 2.424 9 D HA 0.441 5.081 4.640 -0.001 0.000 0.244 9 D C 0.847 177.214 176.300 0.111 0.000 1.134 9 D CA -0.023 54.030 54.000 0.090 0.000 0.881 9 D CB 1.591 42.453 40.800 0.104 0.000 1.191 9 D HN 0.205 nan 8.370 nan 0.000 0.445 10 V N 2.141 122.099 119.914 0.073 0.000 2.555 10 V HA 0.360 4.480 4.120 -0.001 0.000 0.286 10 V C 0.809 176.939 176.094 0.061 0.000 1.044 10 V CA -0.823 61.507 62.300 0.050 0.000 1.026 10 V CB 0.998 32.846 31.823 0.042 0.000 0.981 10 V HN 0.682 nan 8.190 nan 0.000 0.480 11 A N 7.576 130.375 122.820 -0.035 0.000 2.445 11 A HA 0.487 4.806 4.320 -0.001 0.000 0.242 11 A C -2.308 175.370 177.584 0.157 0.000 1.075 11 A CA -0.950 51.019 52.037 -0.113 0.000 0.777 11 A CB -0.280 18.297 19.000 -0.704 0.000 1.013 11 A HN 0.710 nan 8.150 nan 0.000 0.493 12 P HA 0.121 nan 4.420 nan 0.000 0.276 12 P C -0.451 176.810 177.300 -0.066 0.000 1.230 12 P CA -0.166 62.966 63.100 0.053 0.000 0.776 12 P CB 0.463 32.244 31.700 0.135 0.000 0.888 13 N N 3.425 121.920 118.700 -0.342 0.000 3.298 13 N HA 0.115 4.855 4.740 -0.001 0.000 0.292 13 N C -0.858 174.496 175.510 -0.260 0.000 1.271 13 N CA -0.470 52.236 53.050 -0.573 0.000 1.184 13 N CB -0.942 36.991 38.487 -0.924 0.000 1.452 13 N HN 0.169 nan 8.380 nan 0.000 0.534 14 F N -0.377 119.546 119.950 -0.044 0.000 2.378 14 F HA 0.531 5.058 4.527 0.001 0.000 0.319 14 F C 0.599 176.402 175.800 0.005 0.000 1.155 14 F CA -1.253 56.719 58.000 -0.047 0.000 1.157 14 F CB 0.548 39.491 39.000 -0.094 0.000 1.252 14 F HN 0.102 nan 8.300 nan 0.000 0.550 15 E N 0.993 121.364 120.200 0.286 0.000 2.166 15 E HA 0.686 5.036 4.350 -0.001 0.000 0.275 15 E C -1.480 175.283 176.600 0.271 0.000 0.941 15 E CA -0.999 55.523 56.400 0.205 0.000 0.784 15 E CB 1.465 31.227 29.700 0.103 0.000 1.115 15 E HN 1.035 nan 8.360 nan 0.000 0.399 16 A N 4.153 127.123 122.820 0.250 0.000 2.587 16 A HA 0.385 4.705 4.320 -0.001 0.000 0.293 16 A C -1.266 176.391 177.584 0.121 0.000 1.087 16 A CA -0.839 51.303 52.037 0.174 0.000 0.692 16 A CB 1.534 20.659 19.000 0.207 0.000 1.291 16 A HN 0.781 nan 8.150 nan 0.000 0.407 17 N N 0.092 118.843 118.700 0.085 0.000 2.498 17 N HA 0.595 5.335 4.740 -0.001 0.000 0.287 17 N C -0.093 175.474 175.510 0.095 0.000 1.097 17 N CA 0.505 53.601 53.050 0.076 0.000 0.973 17 N CB 1.071 39.590 38.487 0.053 0.000 1.153 17 N HN 0.888 nan 8.380 nan 0.000 0.472 18 T N -1.246 113.366 114.554 0.096 0.000 2.742 18 T HA 0.208 4.558 4.350 -0.001 0.000 0.282 18 T C 1.330 176.099 174.700 0.115 0.000 1.025 18 T CA -0.348 61.823 62.100 0.118 0.000 1.020 18 T CB 0.841 69.756 68.868 0.077 0.000 1.317 18 T HN 0.505 nan 8.240 nan 0.000 0.538 19 T N -0.721 113.910 114.554 0.128 0.000 2.977 19 T HA -0.045 4.305 4.350 -0.001 0.000 0.271 19 T C 1.643 176.385 174.700 0.069 0.000 1.105 19 T CA 1.325 63.487 62.100 0.103 0.000 1.116 19 T CB -0.780 68.139 68.868 0.085 0.000 0.878 19 T HN 1.150 nan 8.240 nan 0.000 0.509 20 V N -2.435 117.521 119.914 0.070 0.000 3.319 20 V HA 0.750 4.869 4.120 -0.001 0.000 0.317 20 V C 0.727 176.864 176.094 0.071 0.000 1.411 20 V CA -0.157 62.184 62.300 0.068 0.000 1.112 20 V CB -0.796 31.077 31.823 0.083 0.000 1.031 20 V HN 0.860 nan 8.190 nan 0.000 0.448 21 G N 0.540 109.381 108.800 0.069 0.000 2.479 21 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.686 21 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.686 21 G C -0.663 174.280 174.900 0.071 0.000 1.295 21 G CA -0.818 44.321 45.100 0.065 0.000 0.922 21 G HN 0.479 nan 8.290 nan 0.000 0.582 22 R N -0.485 120.055 120.500 0.067 0.000 2.594 22 R HA 0.579 4.919 4.340 -0.001 0.000 0.272 22 R C 0.637 176.988 176.300 0.085 0.000 1.074 22 R CA 0.558 56.703 56.100 0.074 0.000 1.105 22 R CB 0.488 30.826 30.300 0.063 0.000 1.008 22 R HN 0.834 nan 8.270 nan 0.000 0.472 23 I N -1.581 119.048 120.570 0.098 0.000 2.994 23 I HA 0.581 4.751 4.170 -0.001 0.000 0.306 23 I C -1.024 175.157 176.117 0.106 0.000 1.195 23 I CA -1.393 59.974 61.300 0.112 0.000 1.001 23 I CB 2.348 40.416 38.000 0.114 0.000 1.244 23 I HN 0.277 nan 8.210 nan 0.000 0.437 24 R N 2.697 123.249 120.500 0.086 0.000 2.343 24 R HA 0.402 4.742 4.340 -0.001 0.000 0.320 24 R C -0.033 176.282 176.300 0.025 0.000 0.956 24 R CA -0.699 55.418 56.100 0.028 0.000 0.836 24 R CB 0.715 31.019 30.300 0.007 0.000 1.151 24 R HN 0.712 nan 8.270 nan 0.000 0.450 25 F N 2.969 122.706 119.950 -0.355 0.000 2.063 25 F HA -0.303 4.224 4.527 0.000 0.000 0.298 25 F C 1.408 177.172 175.800 -0.061 0.000 1.109 25 F CA 2.315 60.077 58.000 -0.396 0.000 1.212 25 F CB -0.066 38.294 39.000 -1.068 0.000 0.973 25 F HN 0.742 nan 8.300 nan 0.000 0.480 26 H N -1.530 117.350 119.070 -0.317 0.000 2.457 26 H HA -0.132 4.424 4.556 -0.001 0.000 0.294 26 H C 1.632 176.809 175.328 -0.251 0.000 1.064 26 H CA 0.843 56.681 56.048 -0.349 0.000 1.330 26 H CB -0.046 29.575 29.762 -0.235 0.000 1.395 26 H HN 0.273 nan 8.280 nan 0.000 0.541 27 D N 0.515 120.903 120.400 -0.020 0.000 2.117 27 D HA -0.133 4.506 4.640 -0.001 0.000 0.198 27 D C 1.836 178.113 176.300 -0.038 0.000 0.982 27 D CA 0.548 54.534 54.000 -0.024 0.000 0.828 27 D CB -0.439 40.370 40.800 0.014 0.000 0.967 27 D HN 0.220 nan 8.370 nan 0.000 0.464 28 F N 1.218 121.088 119.950 -0.133 0.000 2.126 28 F HA -0.142 4.385 4.527 0.000 0.000 0.299 28 F C 1.881 177.579 175.800 -0.171 0.000 1.096 28 F CA 1.283 59.217 58.000 -0.109 0.000 1.255 28 F CB -0.266 38.701 39.000 -0.055 0.000 0.997 28 F HN -0.083 nan 8.300 nan 0.000 0.479 29 L N -0.335 120.636 121.223 -0.419 0.000 2.027 29 L HA 0.034 4.374 4.340 -0.001 0.000 0.206 29 L C 2.195 178.844 176.870 -0.369 0.000 1.074 29 L CA 0.910 55.456 54.840 -0.490 0.000 0.745 29 L CB -1.573 40.147 42.059 -0.565 0.000 0.898 29 L HN 0.505 nan 8.230 nan 0.000 0.433 30 G N 0.416 109.043 108.800 -0.287 0.000 2.591 30 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.298 30 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.298 30 G C 0.129 174.910 174.900 -0.198 0.000 1.195 30 G CA 0.403 45.379 45.100 -0.206 0.000 0.989 30 G HN 0.394 nan 8.290 nan 0.000 0.551 31 D N 1.683 121.991 120.400 -0.154 0.000 2.615 31 D HA 0.438 5.078 4.640 -0.001 0.000 0.236 31 D C 0.372 176.608 176.300 -0.107 0.000 1.233 31 D CA 0.623 54.543 54.000 -0.133 0.000 0.829 31 D CB 0.480 41.228 40.800 -0.087 0.000 1.024 31 D HN 0.333 nan 8.370 nan 0.000 0.490 32 S N -0.235 115.390 115.700 -0.125 0.000 2.689 32 S HA 0.476 4.945 4.470 -0.001 0.000 0.306 32 S C -0.267 174.311 174.600 -0.037 0.000 1.104 32 S CA -0.832 57.354 58.200 -0.025 0.000 0.973 32 S CB 1.520 64.698 63.200 -0.038 0.000 1.121 32 S HN 0.121 nan 8.310 nan 0.000 0.523 33 W N 0.761 122.040 121.300 -0.035 0.000 2.215 33 W HA 0.596 5.255 4.660 -0.001 0.000 0.342 33 W C 0.736 177.255 176.519 0.001 0.000 1.237 33 W CA 0.159 57.504 57.345 0.000 0.000 1.283 33 W CB 0.511 29.991 29.460 0.033 0.000 1.131 33 W HN 0.801 nan 8.180 nan 0.000 0.606 34 G N 1.409 110.380 108.800 0.285 0.000 2.731 34 G HA2 0.692 4.652 3.960 -0.001 0.000 0.298 34 G HA3 0.692 4.652 3.960 -0.001 0.000 0.298 34 G C -1.944 173.087 174.900 0.218 0.000 1.424 34 G CA -0.870 44.370 45.100 0.232 0.000 1.029 34 G HN 0.372 nan 8.290 nan 0.000 0.518 35 I N 1.852 122.446 120.570 0.039 0.000 2.406 35 I HA 0.409 4.579 4.170 -0.001 0.000 0.290 35 I C -0.519 175.414 176.117 -0.306 0.000 0.999 35 I CA -0.750 60.397 61.300 -0.255 0.000 1.124 35 I CB 2.251 39.879 38.000 -0.620 0.000 1.289 35 I HN 0.197 nan 8.210 nan 0.000 0.441 36 L N 6.785 127.901 121.223 -0.180 0.000 2.280 36 L HA 0.524 4.864 4.340 -0.001 0.000 0.287 36 L C -1.306 175.443 176.870 -0.202 0.000 1.023 36 L CA -0.462 54.383 54.840 0.007 0.000 0.819 36 L CB 0.689 42.987 42.059 0.399 0.000 1.212 36 L HN 0.398 nan 8.230 nan 0.000 0.420 37 F N 2.760 122.736 119.950 0.043 0.000 2.391 37 F HA 0.367 4.894 4.527 -0.001 0.000 0.359 37 F C 0.667 176.429 175.800 -0.064 0.000 1.122 37 F CA -0.328 57.638 58.000 -0.057 0.000 1.120 37 F CB 1.508 40.509 39.000 0.002 0.000 1.142 37 F HN 0.325 nan 8.300 nan 0.000 0.483 38 S N 3.142 118.815 115.700 -0.045 0.000 2.541 38 S HA 0.480 4.949 4.470 -0.001 0.000 0.283 38 S C -0.741 173.643 174.600 -0.360 0.000 1.196 38 S CA -0.654 57.504 58.200 -0.070 0.000 1.062 38 S CB 0.652 63.839 63.200 -0.022 0.000 1.009 38 S HN 0.480 nan 8.310 nan 0.000 0.502 39 H N 1.408 120.553 119.070 0.126 0.000 2.771 39 H HA 0.250 4.805 4.556 -0.002 0.000 0.361 39 H C -2.261 173.114 175.328 0.078 0.000 1.108 39 H CA -1.765 54.359 56.048 0.126 0.000 1.201 39 H CB 1.889 31.780 29.762 0.216 0.000 1.681 39 H HN 0.286 nan 8.280 nan 0.000 0.534 40 P HA -0.036 nan 4.420 nan 0.000 0.219 40 P C 0.226 177.554 177.300 0.046 0.000 1.150 40 P CA 1.080 64.223 63.100 0.071 0.000 0.814 40 P CB 0.960 32.691 31.700 0.051 0.000 0.787 41 R N -1.712 118.798 120.500 0.016 0.000 2.753 41 R HA 0.207 4.547 4.340 -0.001 0.000 0.272 41 R C -1.613 174.444 176.300 -0.406 0.000 1.034 41 R CA -0.667 55.370 56.100 -0.104 0.000 0.869 41 R CB 0.683 30.935 30.300 -0.080 0.000 1.264 41 R HN -0.306 nan 8.270 nan 0.000 0.481 42 D N 1.737 121.765 120.400 -0.619 0.000 2.344 42 D HA 0.270 4.909 4.640 -0.001 0.000 0.244 42 D C -0.224 175.362 176.300 -1.189 0.000 1.134 42 D CA 0.560 53.620 54.000 -1.567 0.000 0.930 42 D CB 0.141 40.279 40.800 -1.103 0.000 1.175 42 D HN 0.456 nan 8.370 nan 0.000 0.437 43 F N -1.305 117.654 119.950 -1.652 0.000 3.039 43 F HA -0.217 4.309 4.527 -0.002 0.000 0.287 43 F C 0.395 176.029 175.800 -0.276 0.000 0.956 43 F CA 0.388 58.022 58.000 -0.610 0.000 0.971 43 F CB -2.456 36.345 39.000 -0.331 0.000 0.943 43 F HN 0.161 nan 8.300 nan 0.000 0.766 44 T N -2.003 112.487 114.554 -0.107 0.000 2.856 44 T HA 0.587 4.936 4.350 -0.001 0.000 0.283 44 T C -1.047 173.732 174.700 0.132 0.000 1.008 44 T CA -1.603 60.512 62.100 0.025 0.000 0.997 44 T CB 2.921 71.788 68.868 -0.001 0.000 0.992 44 T HN -0.089 nan 8.240 nan 0.000 0.454 45 P HA -0.066 nan 4.420 nan 0.000 0.213 45 P C 1.013 178.353 177.300 0.065 0.000 1.170 45 P CA 0.538 63.691 63.100 0.089 0.000 0.898 45 P CB -0.146 31.599 31.700 0.075 0.000 0.787 49 T N 1.389 115.640 114.554 -0.506 0.000 2.821 49 T HA -0.010 4.340 4.350 -0.001 0.000 0.267 49 T C 1.546 176.056 174.700 -0.317 0.000 1.046 49 T CA 1.735 63.431 62.100 -0.673 0.000 1.139 49 T CB -0.291 68.422 68.868 -0.258 0.000 0.871 49 T HN 0.469 nan 8.240 nan 0.000 0.454 50 E N 0.742 120.858 120.200 -0.141 0.000 2.072 50 E HA -0.005 4.345 4.350 -0.001 0.000 0.191 50 E C 2.076 178.526 176.600 -0.250 0.000 0.985 50 E CA 0.758 57.138 56.400 -0.033 0.000 0.801 50 E CB -0.214 29.610 29.700 0.206 0.000 0.750 50 E HN 0.255 nan 8.360 nan 0.000 0.452 51 L N 0.402 121.445 121.223 -0.299 0.000 2.141 51 L HA -0.034 4.305 4.340 -0.001 0.000 0.209 51 L C 2.314 179.054 176.870 -0.216 0.000 1.094 51 L CA 1.719 56.378 54.840 -0.302 0.000 0.763 51 L CB -1.073 40.679 42.059 -0.512 0.000 0.908 51 L HN 0.158 nan 8.230 nan 0.000 0.437 52 G N -1.328 107.318 108.800 -0.256 0.000 2.402 52 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.216 52 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.216 52 G C 1.838 176.712 174.900 -0.042 0.000 1.162 52 G CA 0.704 45.780 45.100 -0.040 0.000 0.777 52 G HN 0.244 nan 8.290 nan 0.000 0.539 53 R N 1.014 121.403 120.500 -0.186 0.000 2.115 53 R HA 0.190 4.530 4.340 -0.001 0.000 0.230 53 R C 2.686 178.652 176.300 -0.556 0.000 1.111 53 R CA 1.587 57.475 56.100 -0.353 0.000 0.976 53 R CB -0.697 29.304 30.300 -0.498 0.000 0.870 53 R HN 0.225 nan 8.270 nan 0.000 0.445 54 A N 0.155 122.566 122.820 -0.682 0.000 1.930 54 A HA 0.005 4.324 4.320 -0.001 0.000 0.217 54 A C 2.330 179.932 177.584 0.031 0.000 1.175 54 A CA 1.566 53.311 52.037 -0.486 0.000 0.627 54 A CB -0.935 17.676 19.000 -0.648 0.000 0.815 54 A HN 0.447 nan 8.150 nan 0.000 0.443 55 A N -0.132 122.782 122.820 0.158 0.000 1.902 55 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 55 A C 2.052 179.687 177.584 0.086 0.000 1.181 55 A CA 1.695 53.843 52.037 0.185 0.000 0.623 55 A CB -0.309 18.695 19.000 0.006 0.000 0.818 55 A HN 0.364 nan 8.150 nan 0.000 0.443 56 K N -0.982 119.429 120.400 0.019 0.000 2.217 56 K HA 0.044 4.363 4.320 -0.001 0.000 0.202 56 K C 1.308 177.933 176.600 0.042 0.000 1.051 56 K CA 0.608 56.902 56.287 0.012 0.000 0.952 56 K CB -0.289 32.198 32.500 -0.021 0.000 0.736 56 K HN 0.387 nan 8.250 nan 0.000 0.453 57 L N 0.583 121.847 121.223 0.067 0.000 2.567 57 L HA 0.195 4.535 4.340 -0.001 0.000 0.225 57 L C 1.964 179.016 176.870 0.304 0.000 1.119 57 L CA 0.460 55.389 54.840 0.150 0.000 0.871 57 L CB -0.557 41.624 42.059 0.204 0.000 1.036 57 L HN 0.017 nan 8.230 nan 0.000 0.459 58 A N 0.772 123.773 122.820 0.302 0.000 1.940 58 A HA -0.193 4.126 4.320 -0.001 0.000 0.221 58 A C -0.082 177.673 177.584 0.286 0.000 1.190 58 A CA 2.129 54.377 52.037 0.352 0.000 0.647 58 A CB -1.807 17.381 19.000 0.312 0.000 0.821 58 A HN 0.335 nan 8.150 nan 0.000 0.457 59 P HA -0.134 nan 4.420 nan 0.000 0.216 59 P C 1.293 178.645 177.300 0.087 0.000 1.150 59 P CA 1.214 64.382 63.100 0.114 0.000 0.837 59 P CB 0.001 31.742 31.700 0.069 0.000 0.786 60 E N -1.572 118.656 120.200 0.047 0.000 2.150 60 E HA -0.106 4.243 4.350 -0.001 0.000 0.193 60 E C 1.819 178.353 176.600 -0.110 0.000 0.985 60 E CA 1.109 57.458 56.400 -0.085 0.000 0.814 60 E CB -0.660 28.909 29.700 -0.218 0.000 0.752 60 E HN 0.351 nan 8.360 nan 0.000 0.466 61 F N 0.711 120.707 119.950 0.076 0.000 2.219 61 F HA 0.050 4.577 4.527 -0.001 0.000 0.294 61 F C 2.406 178.245 175.800 0.065 0.000 1.086 61 F CA 0.759 58.804 58.000 0.076 0.000 1.330 61 F CB -0.650 38.424 39.000 0.124 0.000 1.047 61 F HN -0.036 nan 8.300 nan 0.000 0.495 62 A N 1.205 124.182 122.820 0.262 0.000 1.883 62 A HA -0.251 4.069 4.320 -0.001 0.000 0.217 62 A C 2.223 179.872 177.584 0.109 0.000 1.186 62 A CA 2.081 54.219 52.037 0.168 0.000 0.624 62 A CB -0.891 18.197 19.000 0.146 0.000 0.822 62 A HN 0.475 nan 8.150 nan 0.000 0.444 63 K N -0.691 119.757 120.400 0.080 0.000 2.442 63 K HA -0.078 4.241 4.320 -0.001 0.000 0.198 63 K C 1.227 177.851 176.600 0.040 0.000 1.044 63 K CA 1.265 57.580 56.287 0.047 0.000 0.948 63 K CB -0.143 32.372 32.500 0.024 0.000 0.762 63 K HN 0.392 nan 8.250 nan 0.000 0.472 64 R N 0.813 121.343 120.500 0.050 0.000 2.466 64 R HA 0.059 4.398 4.340 -0.001 0.000 0.279 64 R C -0.301 176.034 176.300 0.058 0.000 0.976 64 R CA -0.008 56.106 56.100 0.024 0.000 1.081 64 R CB -0.138 30.149 30.300 -0.021 0.000 1.215 64 R HN 0.270 nan 8.270 nan 0.000 0.546 65 N N 0.153 118.914 118.700 0.101 0.000 2.754 65 N HA -0.157 4.583 4.740 -0.001 0.000 0.248 65 N C -1.570 174.065 175.510 0.208 0.000 1.093 65 N CA 0.505 53.640 53.050 0.143 0.000 0.699 65 N CB -0.806 37.785 38.487 0.172 0.000 1.016 65 N HN -0.020 nan 8.380 nan 0.000 0.552 66 V N 1.119 121.150 119.914 0.195 0.000 2.350 66 V HA 0.314 4.434 4.120 -0.001 0.000 0.285 66 V C 0.491 176.693 176.094 0.180 0.000 1.014 66 V CA -0.734 61.706 62.300 0.232 0.000 0.831 66 V CB 1.612 33.603 31.823 0.280 0.000 1.000 66 V HN 0.098 nan 8.190 nan 0.000 0.433 67 K N 4.224 124.698 120.400 0.122 0.000 2.205 67 K HA 0.568 4.887 4.320 -0.001 0.000 0.279 67 K C -1.048 175.653 176.600 0.168 0.000 1.027 67 K CA -0.728 55.620 56.287 0.101 0.000 0.932 67 K CB 1.380 33.822 32.500 -0.097 0.000 1.032 67 K HN 0.279 nan 8.250 nan 0.000 0.466 68 L N 3.509 124.868 121.223 0.227 0.000 2.334 68 L HA 0.572 4.912 4.340 -0.001 0.000 0.275 68 L C -0.335 176.726 176.870 0.319 0.000 1.036 68 L CA -0.444 54.497 54.840 0.168 0.000 0.807 68 L CB 1.201 43.283 42.059 0.040 0.000 1.231 68 L HN 0.614 nan 8.230 nan 0.000 0.438 69 I N 1.346 122.045 120.570 0.215 0.000 2.722 69 I HA 0.703 4.872 4.170 -0.001 0.000 0.292 69 I C -1.350 174.905 176.117 0.230 0.000 1.267 69 I CA -0.351 61.092 61.300 0.237 0.000 1.036 69 I CB 1.894 40.004 38.000 0.183 0.000 1.281 69 I HN 0.683 nan 8.210 nan 0.000 0.423 70 A N 7.126 130.106 122.820 0.266 0.000 2.356 70 A HA 0.879 5.198 4.320 -0.001 0.000 0.323 70 A C -1.812 175.902 177.584 0.215 0.000 1.119 70 A CA -0.626 51.593 52.037 0.303 0.000 0.790 70 A CB 1.809 21.009 19.000 0.333 0.000 1.273 70 A HN 0.751 nan 8.150 nan 0.000 0.452 71 L N 0.964 122.325 121.223 0.230 0.000 2.408 71 L HA 0.809 5.149 4.340 -0.001 0.000 0.268 71 L C -0.635 176.356 176.870 0.202 0.000 0.986 71 L CA -0.123 54.809 54.840 0.155 0.000 0.820 71 L CB 2.059 44.178 42.059 0.100 0.000 1.303 71 L HN 0.717 nan 8.230 nan 0.000 0.411 72 S N 4.174 119.978 115.700 0.173 0.000 2.540 72 S HA 0.561 5.031 4.470 -0.001 0.000 0.275 72 S C -0.532 174.222 174.600 0.256 0.000 1.123 72 S CA -0.682 57.655 58.200 0.229 0.000 0.907 72 S CB 1.380 64.715 63.200 0.225 0.000 1.081 72 S HN 0.587 nan 8.310 nan 0.000 0.476 73 I N 4.306 124.971 120.570 0.159 0.000 2.268 73 I HA 0.322 4.491 4.170 -0.001 0.000 0.298 73 I C -0.228 175.934 176.117 0.074 0.000 1.185 73 I CA 0.308 61.666 61.300 0.096 0.000 1.548 73 I CB -0.582 37.447 38.000 0.047 0.000 1.492 73 I HN 0.456 nan 8.210 nan 0.000 0.711 74 D N 1.717 122.168 120.400 0.085 0.000 2.725 74 D HA 0.207 4.846 4.640 -0.001 0.000 0.292 74 D C -0.771 175.350 176.300 -0.298 0.000 1.288 74 D CA -0.459 53.510 54.000 -0.051 0.000 0.784 74 D CB 1.871 42.663 40.800 -0.014 0.000 1.308 74 D HN 0.034 nan 8.370 nan 0.000 0.429 75 S N -0.161 115.371 115.700 -0.279 0.000 2.579 75 S HA 0.053 4.522 4.470 -0.001 0.000 0.275 75 S C 1.379 175.656 174.600 -0.538 0.000 1.345 75 S CA -0.370 57.652 58.200 -0.297 0.000 1.031 75 S CB 1.424 64.546 63.200 -0.130 0.000 0.892 75 S HN 0.346 nan 8.310 nan 0.000 0.529 76 V N 2.543 122.272 119.914 -0.310 0.000 2.490 76 V HA -0.125 3.995 4.120 -0.001 0.000 0.250 76 V C 2.017 178.087 176.094 -0.040 0.000 1.061 76 V CA 1.851 64.058 62.300 -0.155 0.000 1.064 76 V CB -0.539 31.286 31.823 0.003 0.000 0.670 76 V HN 0.897 nan 8.190 nan 0.000 0.461 77 E N -0.411 119.766 120.200 -0.038 0.000 2.051 77 E HA -0.236 4.113 4.350 -0.001 0.000 0.192 77 E C 1.955 178.601 176.600 0.077 0.000 0.991 77 E CA 1.694 58.110 56.400 0.027 0.000 0.799 77 E CB -0.155 29.557 29.700 0.020 0.000 0.748 77 E HN 0.650 nan 8.360 nan 0.000 0.449 78 D N -0.338 120.092 120.400 0.050 0.000 2.144 78 D HA -0.129 4.511 4.640 -0.001 0.000 0.200 78 D C 1.845 178.266 176.300 0.202 0.000 0.978 78 D CA 0.896 54.995 54.000 0.165 0.000 0.833 78 D CB -0.250 40.625 40.800 0.125 0.000 0.961 78 D HN 0.228 nan 8.370 nan 0.000 0.470 79 H N 0.458 119.587 119.070 0.098 0.000 2.352 79 H HA -0.051 4.504 4.556 -0.001 0.000 0.299 79 H C 2.371 177.761 175.328 0.103 0.000 1.097 79 H CA 0.624 56.752 56.048 0.133 0.000 1.311 79 H CB -0.609 29.221 29.762 0.113 0.000 1.377 79 H HN 0.180 nan 8.280 nan 0.000 0.504 80 L N -0.389 120.962 121.223 0.213 0.000 2.056 80 L HA -0.119 4.221 4.340 -0.001 0.000 0.207 80 L C 2.747 179.704 176.870 0.145 0.000 1.078 80 L CA 1.043 55.962 54.840 0.132 0.000 0.749 80 L CB -0.499 41.620 42.059 0.101 0.000 0.901 80 L HN 0.244 nan 8.230 nan 0.000 0.433 81 A N -0.923 122.026 122.820 0.214 0.000 1.930 81 A HA -0.251 4.068 4.320 -0.001 0.000 0.217 81 A C 2.013 179.814 177.584 0.362 0.000 1.175 81 A CA 1.176 53.389 52.037 0.294 0.000 0.627 81 A CB -0.945 18.292 19.000 0.396 0.000 0.815 81 A HN 0.618 nan 8.150 nan 0.000 0.443 82 W N 1.536 122.808 121.300 -0.047 0.000 2.425 82 W HA -0.075 4.587 4.660 0.004 0.000 0.277 82 W C 2.132 178.556 176.519 -0.159 0.000 1.231 82 W CA 1.084 58.203 57.345 -0.378 0.000 1.248 82 W CB -0.577 28.414 29.460 -0.781 0.000 1.117 82 W HN 0.311 nan 8.180 nan 0.000 0.568 83 S N 0.149 115.826 115.700 -0.037 0.000 2.402 83 S HA -0.154 4.316 4.470 -0.001 0.000 0.229 83 S C 1.770 176.310 174.600 -0.100 0.000 1.021 83 S CA 1.359 59.453 58.200 -0.176 0.000 0.974 83 S CB -0.192 62.930 63.200 -0.131 0.000 0.800 83 S HN 0.302 nan 8.310 nan 0.000 0.484 84 K N 1.029 121.437 120.400 0.013 0.000 2.097 84 K HA -0.073 4.246 4.320 -0.001 0.000 0.205 84 K C 1.450 178.082 176.600 0.053 0.000 1.050 84 K CA 1.320 57.630 56.287 0.037 0.000 0.938 84 K CB -0.239 32.310 32.500 0.082 0.000 0.718 84 K HN 0.210 nan 8.250 nan 0.000 0.442 85 D N 1.206 121.672 120.400 0.110 0.000 2.117 85 D HA -0.093 4.546 4.640 -0.001 0.000 0.198 85 D C 1.877 178.208 176.300 0.051 0.000 0.982 85 D CA 0.913 55.001 54.000 0.147 0.000 0.828 85 D CB -0.201 40.795 40.800 0.327 0.000 0.967 85 D HN 0.116 nan 8.370 nan 0.000 0.464 86 I N 0.649 121.143 120.570 -0.128 0.000 2.208 86 I HA -0.287 3.883 4.170 -0.001 0.000 0.245 86 I C 1.849 177.943 176.117 -0.039 0.000 1.097 86 I CA 1.100 62.280 61.300 -0.200 0.000 1.363 86 I CB -0.266 37.446 38.000 -0.479 0.000 1.051 86 I HN 0.010 nan 8.210 nan 0.000 0.413 87 N N 0.440 119.106 118.700 -0.057 0.000 2.142 87 N HA -0.116 4.623 4.740 -0.001 0.000 0.186 87 N C 1.951 177.464 175.510 0.005 0.000 1.023 87 N CA 1.164 54.194 53.050 -0.033 0.000 0.852 87 N CB -0.155 38.305 38.487 -0.045 0.000 0.998 87 N HN 0.318 nan 8.380 nan 0.000 0.424 88 A N 0.234 123.073 122.820 0.032 0.000 1.933 88 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 88 A C 1.965 179.579 177.584 0.049 0.000 1.175 88 A CA 1.073 53.135 52.037 0.040 0.000 0.628 88 A CB -0.938 18.101 19.000 0.064 0.000 0.814 88 A HN 0.566 nan 8.150 nan 0.000 0.444 89 Y N 1.144 121.429 120.300 -0.025 0.000 2.224 89 Y HA -0.150 4.400 4.550 -0.000 0.000 0.289 89 Y C 1.503 177.382 175.900 -0.035 0.000 1.146 89 Y CA 1.953 60.039 58.100 -0.023 0.000 1.182 89 Y CB -0.138 38.300 38.460 -0.036 0.000 0.983 89 Y HN 0.298 nan 8.280 nan 0.000 0.524 90 N N 0.151 118.787 118.700 -0.107 0.000 2.383 90 N HA -0.017 4.723 4.740 -0.001 0.000 0.192 90 N C 0.143 175.571 175.510 -0.137 0.000 1.141 90 N CA 1.017 53.965 53.050 -0.169 0.000 0.851 90 N CB 0.069 38.528 38.487 -0.045 0.000 0.976 90 N HN 0.230 nan 8.380 nan 0.000 0.465 91 S N 0.079 115.710 115.700 -0.114 0.000 3.635 91 S HA -0.191 4.279 4.470 -0.001 0.000 0.328 91 S C 0.089 174.659 174.600 -0.051 0.000 1.135 91 S CA 0.817 58.971 58.200 -0.077 0.000 0.942 91 S CB -1.161 61.985 63.200 -0.091 0.000 0.930 91 S HN 0.510 nan 8.310 nan 0.000 0.512 92 E N 0.342 120.518 120.200 -0.040 0.000 2.243 92 E HA 0.532 4.881 4.350 -0.001 0.000 0.260 92 E C -0.060 176.528 176.600 -0.020 0.000 0.985 92 E CA -0.917 55.465 56.400 -0.031 0.000 0.858 92 E CB 0.598 30.278 29.700 -0.034 0.000 1.210 92 E HN 0.248 nan 8.360 nan 0.000 0.411 93 E N 2.512 122.702 120.200 -0.017 0.000 2.480 93 E HA 0.008 4.358 4.350 -0.001 0.000 0.258 93 E C -1.970 174.625 176.600 -0.009 0.000 0.984 93 E CA -0.833 55.561 56.400 -0.010 0.000 0.930 93 E CB 0.238 29.933 29.700 -0.009 0.000 0.936 93 E HN 0.144 nan 8.360 nan 0.000 0.466 94 P HA -0.044 nan 4.420 nan 0.000 0.235 94 P C -0.603 176.702 177.300 0.008 0.000 1.765 94 P CA -0.033 63.072 63.100 0.009 0.000 1.034 94 P CB -0.427 31.288 31.700 0.026 0.000 1.984 95 T N -1.933 112.617 114.554 -0.008 0.000 2.897 95 T HA 0.296 4.646 4.350 -0.001 0.000 0.278 95 T C 0.864 175.554 174.700 -0.018 0.000 0.981 95 T CA -0.661 61.434 62.100 -0.008 0.000 0.973 95 T CB 1.329 70.188 68.868 -0.015 0.000 1.092 95 T HN 0.068 nan 8.240 nan 0.000 0.543 96 E N -0.322 119.871 120.200 -0.012 0.000 2.437 96 E HA 0.129 4.478 4.350 -0.001 0.000 0.189 96 E C -0.003 176.565 176.600 -0.054 0.000 1.054 96 E CA -0.219 56.169 56.400 -0.020 0.000 0.874 96 E CB 0.230 29.938 29.700 0.012 0.000 1.011 96 E HN 0.223 nan 8.360 nan 0.000 0.474 97 K N 1.534 121.898 120.400 -0.061 0.000 2.285 97 K HA 0.243 4.563 4.320 -0.001 0.000 0.286 97 K C -0.717 175.799 176.600 -0.141 0.000 1.072 97 K CA -0.398 55.842 56.287 -0.078 0.000 0.913 97 K CB 0.825 33.296 32.500 -0.048 0.000 1.067 97 K HN 0.000 nan 8.250 nan 0.000 0.479 98 L N 5.123 126.220 121.223 -0.211 0.000 2.323 98 L HA 0.460 4.800 4.340 -0.001 0.000 0.265 98 L C -1.538 175.144 176.870 -0.313 0.000 1.012 98 L CA -1.951 52.664 54.840 -0.375 0.000 0.820 98 L CB 1.703 43.365 42.059 -0.661 0.000 1.334 98 L HN 0.394 nan 8.230 nan 0.000 0.427 99 P HA 0.071 nan 4.420 nan 0.000 0.249 99 P C -0.931 176.437 177.300 0.113 0.000 1.241 99 P CA 0.540 63.616 63.100 -0.041 0.000 0.781 99 P CB -0.160 31.588 31.700 0.080 0.000 1.088 100 F N -1.517 118.478 119.950 0.076 0.000 2.654 100 F HA 0.749 5.275 4.527 -0.002 0.000 0.308 100 F C -3.225 172.620 175.800 0.076 0.000 1.108 100 F CA -3.291 54.785 58.000 0.126 0.000 0.957 100 F CB 0.303 39.400 39.000 0.161 0.000 1.309 100 F HN -0.381 nan 8.300 nan 0.000 0.446 101 P HA 0.494 nan 4.420 nan 0.000 0.279 101 P C -0.922 176.502 177.300 0.206 0.000 1.252 101 P CA -0.238 62.953 63.100 0.153 0.000 0.811 101 P CB 2.190 33.930 31.700 0.068 0.000 1.035 102 I N 2.143 122.774 120.570 0.103 0.000 2.382 102 I HA 0.341 4.511 4.170 -0.001 0.000 0.286 102 I C 0.590 176.760 176.117 0.090 0.000 1.002 102 I CA -1.028 60.295 61.300 0.038 0.000 1.135 102 I CB 1.368 39.250 38.000 -0.197 0.000 1.288 102 I HN 0.150 nan 8.210 nan 0.000 0.448 103 I N 4.888 125.520 120.570 0.102 0.000 2.588 103 I HA 0.023 4.193 4.170 -0.001 0.000 0.283 103 I C 0.539 176.839 176.117 0.305 0.000 1.119 103 I CA 0.124 61.518 61.300 0.157 0.000 1.419 103 I CB 0.420 38.477 38.000 0.095 0.000 1.394 103 I HN 0.559 nan 8.210 nan 0.000 0.562 104 D N 5.856 126.415 120.400 0.265 0.000 2.316 104 D HA 0.032 4.671 4.640 -0.001 0.000 0.245 104 D C -0.457 175.897 176.300 0.091 0.000 1.171 104 D CA 0.042 54.155 54.000 0.188 0.000 0.856 104 D CB 0.994 41.812 40.800 0.029 0.000 1.090 104 D HN 0.472 nan 8.370 nan 0.000 0.476 105 D N 3.162 123.620 120.400 0.097 0.000 2.804 105 D HA 0.065 4.704 4.640 -0.001 0.000 0.308 105 D C 1.419 177.722 176.300 0.006 0.000 1.371 105 D CA -0.312 53.697 54.000 0.015 0.000 0.823 105 D CB 0.031 40.830 40.800 -0.002 0.000 1.126 105 D HN 0.394 nan 8.370 nan 0.000 0.467 106 R N 0.041 120.535 120.500 -0.010 0.000 2.139 106 R HA -0.170 4.169 4.340 -0.001 0.000 0.243 106 R C 1.207 177.495 176.300 -0.021 0.000 1.145 106 R CA 1.209 57.294 56.100 -0.025 0.000 0.976 106 R CB 0.049 30.318 30.300 -0.051 0.000 0.866 106 R HN 0.056 nan 8.270 nan 0.000 0.449 107 N N 0.240 118.926 118.700 -0.024 0.000 2.457 107 N HA -0.059 4.680 4.740 -0.001 0.000 0.180 107 N C -0.068 175.425 175.510 -0.028 0.000 1.050 107 N CA 0.653 53.688 53.050 -0.025 0.000 0.906 107 N CB 0.195 38.665 38.487 -0.028 0.000 0.968 107 N HN 0.212 nan 8.380 nan 0.000 0.445 108 R N -1.216 119.265 120.500 -0.030 0.000 3.954 108 R HA -0.201 4.139 4.340 -0.001 0.000 0.422 108 R C 0.632 176.901 176.300 -0.051 0.000 1.091 108 R CA 1.189 57.269 56.100 -0.033 0.000 1.168 108 R CB -1.789 28.499 30.300 -0.020 0.000 1.752 108 R HN 0.430 nan 8.270 nan 0.000 0.547 109 E N 0.656 120.816 120.200 -0.067 0.000 2.051 109 E HA -0.171 4.178 4.350 -0.001 0.000 0.192 109 E C 1.497 178.020 176.600 -0.129 0.000 0.991 109 E CA 1.420 57.771 56.400 -0.082 0.000 0.799 109 E CB -0.047 29.605 29.700 -0.080 0.000 0.748 109 E HN 0.142 nan 8.360 nan 0.000 0.449 110 L N 0.760 121.863 121.223 -0.201 0.000 2.083 110 L HA -0.137 4.202 4.340 -0.001 0.000 0.209 110 L C 2.359 179.107 176.870 -0.204 0.000 1.083 110 L CA 1.677 56.320 54.840 -0.329 0.000 0.752 110 L CB -1.077 40.675 42.059 -0.512 0.000 0.899 110 L HN 0.061 nan 8.230 nan 0.000 0.433 111 A N -0.373 122.378 122.820 -0.114 0.000 1.908 111 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 111 A C 2.346 179.916 177.584 -0.024 0.000 1.181 111 A CA 1.890 53.902 52.037 -0.041 0.000 0.627 111 A CB -0.710 18.280 19.000 -0.016 0.000 0.818 111 A HN 0.378 nan 8.150 nan 0.000 0.445 112 I N -0.554 119.994 120.570 -0.038 0.000 2.286 112 I HA -0.175 3.995 4.170 -0.001 0.000 0.245 112 I C 2.445 178.547 176.117 -0.025 0.000 1.104 112 I CA 0.745 62.032 61.300 -0.022 0.000 1.397 112 I CB -0.233 37.752 38.000 -0.024 0.000 1.072 112 I HN 0.332 nan 8.210 nan 0.000 0.417 113 L N 0.921 122.110 121.223 -0.056 0.000 2.083 113 L HA -0.184 4.156 4.340 -0.001 0.000 0.209 113 L C 2.208 179.053 176.870 -0.043 0.000 1.083 113 L CA 2.003 56.809 54.840 -0.055 0.000 0.752 113 L CB -0.314 41.687 42.059 -0.097 0.000 0.899 113 L HN 0.295 nan 8.230 nan 0.000 0.433 114 L N -0.297 120.892 121.223 -0.058 0.000 2.599 114 L HA 0.097 4.437 4.340 -0.001 0.000 0.230 114 L C 1.285 178.212 176.870 0.095 0.000 1.141 114 L CA 0.569 55.394 54.840 -0.026 0.000 0.877 114 L CB -0.431 41.590 42.059 -0.062 0.000 1.009 114 L HN 0.544 nan 8.230 nan 0.000 0.447 115 G N 1.430 110.268 108.800 0.063 0.000 2.198 115 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.257 115 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.257 115 G C 0.498 175.450 174.900 0.087 0.000 1.042 115 G CA 0.582 45.728 45.100 0.075 0.000 0.791 115 G HN 0.529 nan 8.290 nan 0.000 0.502 116 M N -2.057 117.591 119.600 0.081 0.000 2.692 116 M HA 0.811 5.291 4.480 -0.001 0.000 0.372 116 M C -0.203 176.117 176.300 0.032 0.000 1.192 116 M CA -0.418 54.919 55.300 0.061 0.000 0.928 116 M CB 0.796 33.443 32.600 0.077 0.000 1.366 116 M HN 0.296 nan 8.290 nan 0.000 0.517 117 L N 0.739 121.976 121.223 0.025 0.000 2.705 117 L HA 0.396 4.735 4.340 -0.001 0.000 0.260 117 L C -1.307 175.569 176.870 0.010 0.000 0.921 117 L CA -0.192 54.656 54.840 0.013 0.000 0.948 117 L CB 1.841 43.905 42.059 0.008 0.000 1.427 117 L HN 0.249 nan 8.230 nan 0.000 0.432 118 D N 5.740 126.145 120.400 0.008 0.000 2.455 118 D HA 0.087 4.726 4.640 -0.001 0.000 0.241 118 D C -1.692 174.609 176.300 0.002 0.000 1.138 118 D CA -0.907 53.096 54.000 0.006 0.000 0.877 118 D CB 1.860 42.663 40.800 0.005 0.000 1.187 118 D HN 0.402 nan 8.370 nan 0.000 0.451 119 P HA -0.087 nan 4.420 nan 0.000 0.245 119 P C -0.550 176.748 177.300 -0.003 0.000 1.203 119 P CA 0.488 63.586 63.100 -0.002 0.000 0.754 119 P CB -0.161 31.538 31.700 -0.002 0.000 0.896 120 A N 0.608 123.427 122.820 -0.002 0.000 3.056 120 A HA 0.095 4.415 4.320 -0.001 0.000 0.274 120 A C 1.193 178.774 177.584 -0.004 0.000 1.661 120 A CA -0.344 51.691 52.037 -0.003 0.000 1.363 120 A CB -0.833 18.166 19.000 -0.001 0.000 1.139 120 A HN 0.296 nan 8.150 nan 0.000 0.598 121 E N 0.391 120.587 120.200 -0.007 0.000 2.502 121 E HA -0.020 4.330 4.350 -0.001 0.000 0.194 121 E C 1.247 177.841 176.600 -0.009 0.000 1.062 121 E CA 0.526 56.920 56.400 -0.009 0.000 0.867 121 E CB 0.040 29.732 29.700 -0.014 0.000 0.888 121 E HN 0.618 nan 8.360 nan 0.000 0.510 122 K N 1.134 121.530 120.400 -0.007 0.000 2.356 122 K HA -0.036 4.283 4.320 -0.001 0.000 0.195 122 K C 0.205 176.802 176.600 -0.006 0.000 1.037 122 K CA 0.053 56.336 56.287 -0.007 0.000 1.014 122 K CB 0.186 32.682 32.500 -0.006 0.000 0.815 122 K HN 0.026 nan 8.250 nan 0.000 0.507 123 D N 1.858 122.255 120.400 -0.005 0.000 2.570 123 D HA -0.114 4.525 4.640 -0.001 0.000 0.243 123 D C 0.876 177.173 176.300 -0.005 0.000 1.171 123 D CA 0.405 54.403 54.000 -0.004 0.000 0.879 123 D CB 0.842 41.641 40.800 -0.003 0.000 1.143 123 D HN 0.084 nan 8.370 nan 0.000 0.511 124 E N 3.436 123.632 120.200 -0.005 0.000 2.113 124 E HA -0.244 4.105 4.350 -0.001 0.000 0.210 124 E C 0.763 177.359 176.600 -0.007 0.000 1.040 124 E CA 1.896 58.292 56.400 -0.006 0.000 0.847 124 E CB 0.298 29.994 29.700 -0.006 0.000 0.755 124 E HN 0.433 nan 8.360 nan 0.000 0.459 125 K N -4.661 115.736 120.400 -0.005 0.000 2.792 125 K HA 0.280 4.600 4.320 -0.001 0.000 0.250 125 K C 1.562 178.161 176.600 -0.003 0.000 1.844 125 K CA 0.653 56.937 56.287 -0.005 0.000 1.005 125 K CB -0.557 31.939 32.500 -0.007 0.000 2.199 125 K HN 0.191 nan 8.250 nan 0.000 0.360 126 G N 2.313 111.112 108.800 -0.002 0.000 2.413 126 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.259 126 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.259 126 G C 0.321 175.222 174.900 0.002 0.000 1.003 126 G CA 1.164 46.264 45.100 -0.000 0.000 0.629 126 G HN 0.276 nan 8.290 nan 0.000 0.548 127 M N -1.285 118.316 119.600 0.001 0.000 4.044 127 M HA -0.098 4.381 4.480 -0.001 0.000 0.157 127 M C -2.532 173.773 176.300 0.008 0.000 1.532 127 M CA 0.628 55.930 55.300 0.004 0.000 1.096 127 M CB -0.927 31.677 32.600 0.006 0.000 1.346 127 M HN 0.141 nan 8.290 nan 0.000 0.194 128 P HA 0.159 nan 4.420 nan 0.000 0.235 128 P C 1.071 178.381 177.300 0.017 0.000 1.765 128 P CA -0.009 63.099 63.100 0.013 0.000 1.034 128 P CB 0.046 31.756 31.700 0.016 0.000 1.984 129 V N 2.078 122.001 119.914 0.015 0.000 2.720 129 V HA -0.199 3.921 4.120 -0.001 0.000 0.256 129 V C 1.909 178.012 176.094 0.014 0.000 1.082 129 V CA 2.793 65.104 62.300 0.018 0.000 1.101 129 V CB -0.972 30.860 31.823 0.016 0.000 0.693 129 V HN 0.412 nan 8.190 nan 0.000 0.479 130 T N -1.769 112.791 114.554 0.011 0.000 3.067 130 T HA 0.197 4.547 4.350 -0.001 0.000 0.261 130 T C 1.119 175.820 174.700 0.002 0.000 1.110 130 T CA 0.643 62.747 62.100 0.007 0.000 1.113 130 T CB -0.286 68.587 68.868 0.008 0.000 0.917 130 T HN 0.606 nan 8.240 nan 0.000 0.499 131 A N 1.821 124.645 122.820 0.007 0.000 3.026 131 A HA 0.461 4.781 4.320 -0.001 0.000 0.272 131 A C 1.088 178.660 177.584 -0.021 0.000 1.782 131 A CA -0.577 51.464 52.037 0.007 0.000 1.451 131 A CB -0.351 18.664 19.000 0.024 0.000 1.081 131 A HN 0.218 nan 8.150 nan 0.000 0.611 132 R N 0.799 121.265 120.500 -0.057 0.000 2.566 132 R HA 0.155 4.494 4.340 -0.001 0.000 0.388 132 R C -0.432 175.759 176.300 -0.181 0.000 0.989 132 R CA 0.049 56.088 56.100 -0.102 0.000 1.164 132 R CB 0.467 30.741 30.300 -0.045 0.000 1.459 132 R HN 0.437 nan 8.270 nan 0.000 0.553 133 V N 1.914 121.681 119.914 -0.244 0.000 2.637 133 V HA 0.124 4.244 4.120 -0.001 0.000 0.296 133 V C 0.631 176.370 176.094 -0.591 0.000 1.046 133 V CA -0.191 61.811 62.300 -0.496 0.000 1.066 133 V CB 1.709 33.048 31.823 -0.806 0.000 0.968 133 V HN -0.186 nan 8.190 nan 0.000 0.483 134 V N 5.791 125.344 119.914 -0.602 0.000 2.347 134 V HA 0.448 4.568 4.120 -0.001 0.000 0.280 134 V C -0.460 175.266 176.094 -0.614 0.000 1.021 134 V CA -0.342 61.657 62.300 -0.503 0.000 0.847 134 V CB 0.875 32.463 31.823 -0.392 0.000 0.990 134 V HN 0.622 nan 8.190 nan 0.000 0.444 135 F N 3.649 123.391 119.950 -0.347 0.000 2.436 135 F HA 0.623 5.149 4.527 -0.001 0.000 0.340 135 F C 0.126 175.561 175.800 -0.609 0.000 1.113 135 F CA -0.849 56.847 58.000 -0.507 0.000 1.022 135 F CB 1.887 40.543 39.000 -0.573 0.000 1.128 135 F HN 0.161 nan 8.300 nan 0.000 0.466 136 V N 4.736 124.405 119.914 -0.408 0.000 2.350 136 V HA 0.391 4.511 4.120 -0.001 0.000 0.285 136 V C -0.632 175.310 176.094 -0.254 0.000 1.014 136 V CA -0.811 61.349 62.300 -0.233 0.000 0.831 136 V CB 0.677 32.462 31.823 -0.063 0.000 1.000 136 V HN 0.460 nan 8.190 nan 0.000 0.433 137 F N 2.196 122.230 119.950 0.140 0.000 2.458 137 F HA 0.806 5.333 4.527 -0.001 0.000 0.330 137 F C 1.014 176.741 175.800 -0.122 0.000 1.082 137 F CA -0.493 57.518 58.000 0.018 0.000 0.995 137 F CB 1.582 40.568 39.000 -0.023 0.000 1.170 137 F HN 0.556 nan 8.300 nan 0.000 0.478 138 G N 1.006 109.664 108.800 -0.237 0.000 2.535 138 G HA2 0.414 4.374 3.960 -0.001 0.000 0.303 138 G HA3 0.414 4.374 3.960 -0.001 0.000 0.303 138 G C -2.211 172.261 174.900 -0.714 0.000 1.237 138 G CA -1.593 42.896 45.100 -1.019 0.000 0.986 138 G HN 0.396 nan 8.290 nan 0.000 0.494 139 P HA -0.069 nan 4.420 nan 0.000 0.221 139 P C 0.895 177.977 177.300 -0.364 0.000 1.145 139 P CA 1.379 64.190 63.100 -0.481 0.000 0.795 139 P CB 0.167 31.628 31.700 -0.399 0.000 0.775 140 D N -1.611 118.575 120.400 -0.356 0.000 2.328 140 D HA -0.042 4.598 4.640 -0.001 0.000 0.226 140 D C 0.507 176.646 176.300 -0.269 0.000 1.066 140 D CA 0.038 53.881 54.000 -0.260 0.000 0.861 140 D CB -0.507 40.173 40.800 -0.200 0.000 0.912 140 D HN -0.070 nan 8.370 nan 0.000 0.521 141 K N -0.826 119.371 120.400 -0.339 0.000 3.472 141 K HA -0.208 4.111 4.320 -0.001 0.000 0.315 141 K C -0.275 176.224 176.600 -0.168 0.000 1.320 141 K CA 0.710 56.746 56.287 -0.418 0.000 0.962 141 K CB -2.279 29.794 32.500 -0.712 0.000 1.251 141 K HN 0.431 nan 8.250 nan 0.000 0.443 142 K N 0.885 121.257 120.400 -0.047 0.000 2.118 142 K HA 0.372 4.691 4.320 -0.001 0.000 0.267 142 K C 0.494 177.233 176.600 0.231 0.000 0.991 142 K CA -0.797 55.539 56.287 0.082 0.000 0.916 142 K CB 1.207 33.707 32.500 0.001 0.000 1.041 142 K HN -0.006 nan 8.250 nan 0.000 0.455 143 L N 3.910 125.293 121.223 0.268 0.000 2.477 143 L HA -0.016 4.324 4.340 -0.001 0.000 0.272 143 L C 0.695 177.602 176.870 0.062 0.000 1.157 143 L CA 0.543 55.468 54.840 0.142 0.000 0.889 143 L CB 0.446 42.589 42.059 0.140 0.000 1.158 143 L HN 0.634 nan 8.230 nan 0.000 0.473 144 K N 4.585 125.004 120.400 0.031 0.000 2.370 144 K HA 0.317 4.637 4.320 -0.001 0.000 0.194 144 K C -0.364 176.262 176.600 0.044 0.000 1.070 144 K CA -0.025 56.309 56.287 0.078 0.000 0.998 144 K CB 0.881 33.506 32.500 0.208 0.000 0.911 144 K HN 0.408 nan 8.250 nan 0.000 0.533 145 L N 0.052 121.266 121.223 -0.015 0.000 2.731 145 L HA 0.317 4.657 4.340 -0.001 0.000 0.256 145 L C -1.903 174.897 176.870 -0.116 0.000 0.947 145 L CA -0.226 54.588 54.840 -0.044 0.000 0.914 145 L CB 1.484 43.527 42.059 -0.026 0.000 1.470 145 L HN 0.110 nan 8.230 nan 0.000 0.421 146 S N 3.271 118.890 115.700 -0.134 0.000 2.556 146 S HA 0.901 5.371 4.470 -0.001 0.000 0.271 146 S C -1.052 173.412 174.600 -0.225 0.000 1.135 146 S CA -0.695 57.364 58.200 -0.234 0.000 0.858 146 S CB 2.157 65.208 63.200 -0.249 0.000 1.114 146 S HN 0.581 nan 8.310 nan 0.000 0.468 147 I N 1.641 122.023 120.570 -0.313 0.000 2.582 147 I HA 0.460 4.630 4.170 -0.001 0.000 0.292 147 I C -1.193 174.750 176.117 -0.289 0.000 1.066 147 I CA -0.716 60.404 61.300 -0.300 0.000 1.053 147 I CB 2.145 39.863 38.000 -0.470 0.000 1.241 147 I HN 0.623 nan 8.210 nan 0.000 0.421 148 L N 6.901 128.055 121.223 -0.115 0.000 2.433 148 L HA 0.466 4.806 4.340 -0.001 0.000 0.256 148 L C -1.509 175.468 176.870 0.179 0.000 1.063 148 L CA -0.477 54.335 54.840 -0.047 0.000 0.922 148 L CB 0.435 42.463 42.059 -0.050 0.000 1.238 148 L HN 0.462 nan 8.230 nan 0.000 0.466 149 Y N 3.773 124.024 120.300 -0.083 0.000 2.342 149 Y HA 0.499 5.048 4.550 -0.001 0.000 0.334 149 Y C -1.817 174.059 175.900 -0.039 0.000 1.067 149 Y CA -3.374 54.696 58.100 -0.049 0.000 1.128 149 Y CB 0.972 39.410 38.460 -0.038 0.000 1.200 149 Y HN 0.411 nan 8.280 nan 0.000 0.464 150 P HA 0.069 nan 4.420 nan 0.000 0.273 150 P C -0.018 177.328 177.300 0.077 0.000 1.250 150 P CA -0.021 63.115 63.100 0.060 0.000 0.793 150 P CB 0.962 32.677 31.700 0.025 0.000 1.011 151 A N 0.554 123.412 122.820 0.062 0.000 2.239 151 A HA -0.036 4.283 4.320 -0.001 0.000 0.209 151 A C 1.581 179.211 177.584 0.078 0.000 1.171 151 A CA 1.520 53.605 52.037 0.080 0.000 0.768 151 A CB -1.420 17.624 19.000 0.073 0.000 0.790 151 A HN 0.669 nan 8.150 nan 0.000 0.478 152 T N -4.353 110.235 114.554 0.057 0.000 3.040 152 T HA 0.165 4.515 4.350 -0.001 0.000 0.250 152 T C 0.428 175.153 174.700 0.041 0.000 1.058 152 T CA 0.518 62.645 62.100 0.045 0.000 0.988 152 T CB 0.089 68.972 68.868 0.026 0.000 0.993 152 T HN 0.100 nan 8.240 nan 0.000 0.519 153 T N 2.490 117.074 114.554 0.049 0.000 2.977 153 T HA 0.589 4.939 4.350 -0.001 0.000 0.346 153 T C 0.551 175.332 174.700 0.134 0.000 1.140 153 T CA -0.756 61.364 62.100 0.034 0.000 1.040 153 T CB 0.899 69.714 68.868 -0.088 0.000 1.046 153 T HN 0.430 nan 8.240 nan 0.000 0.494 154 G N 2.922 111.806 108.800 0.139 0.000 2.432 154 G HA2 0.287 4.247 3.960 -0.001 0.000 0.239 154 G HA3 0.287 4.247 3.960 -0.001 0.000 0.239 154 G C 0.171 175.234 174.900 0.273 0.000 1.291 154 G CA -0.437 44.778 45.100 0.191 0.000 0.863 154 G HN 0.606 nan 8.290 nan 0.000 0.560 155 R N 0.593 121.253 120.500 0.267 0.000 2.774 155 R HA 0.130 4.469 4.340 -0.001 0.000 0.269 155 R C 0.335 176.757 176.300 0.202 0.000 1.068 155 R CA -0.350 55.864 56.100 0.189 0.000 1.180 155 R CB 0.369 30.601 30.300 -0.114 0.000 1.077 155 R HN 0.560 nan 8.270 nan 0.000 0.513 156 N N 1.208 119.983 118.700 0.126 0.000 2.476 156 N HA 0.086 4.826 4.740 -0.001 0.000 0.257 156 N C -0.431 175.112 175.510 0.055 0.000 0.970 156 N CA -0.260 52.881 53.050 0.151 0.000 0.938 156 N CB 0.512 39.088 38.487 0.148 0.000 1.144 156 N HN 0.425 nan 8.380 nan 0.000 0.500 157 F N 1.148 121.160 119.950 0.103 0.000 2.407 157 F HA 0.025 4.551 4.527 -0.002 0.000 0.299 157 F C 1.690 177.560 175.800 0.117 0.000 1.097 157 F CA 0.499 58.581 58.000 0.137 0.000 1.422 157 F CB 0.283 39.370 39.000 0.145 0.000 1.067 157 F HN 0.453 nan 8.300 nan 0.000 0.539 158 D N 0.064 120.583 120.400 0.199 0.000 2.117 158 D HA -0.185 4.455 4.640 -0.001 0.000 0.198 158 D C 2.155 178.497 176.300 0.071 0.000 0.982 158 D CA 1.220 55.282 54.000 0.103 0.000 0.828 158 D CB -0.283 40.558 40.800 0.068 0.000 0.967 158 D HN 0.224 nan 8.370 nan 0.000 0.464 159 E N 0.777 121.015 120.200 0.065 0.000 2.110 159 E HA -0.099 4.250 4.350 -0.001 0.000 0.193 159 E C 2.121 178.740 176.600 0.031 0.000 0.988 159 E CA 0.707 57.134 56.400 0.044 0.000 0.804 159 E CB -0.329 29.398 29.700 0.045 0.000 0.745 159 E HN 0.297 nan 8.360 nan 0.000 0.458 160 I N 0.057 120.633 120.570 0.010 0.000 2.315 160 I HA -0.210 3.960 4.170 -0.001 0.000 0.248 160 I C 2.396 178.621 176.117 0.180 0.000 1.117 160 I CA 0.700 62.019 61.300 0.031 0.000 1.404 160 I CB -0.170 37.776 38.000 -0.090 0.000 1.071 160 I HN 0.196 nan 8.210 nan 0.000 0.419 161 L N 0.533 121.859 121.223 0.171 0.000 2.109 161 L HA -0.165 4.174 4.340 -0.001 0.000 0.207 161 L C 2.845 179.729 176.870 0.023 0.000 1.086 161 L CA 1.025 55.882 54.840 0.027 0.000 0.760 161 L CB -0.341 41.621 42.059 -0.162 0.000 0.910 161 L HN 0.208 nan 8.230 nan 0.000 0.437 162 R N 0.007 120.534 120.500 0.045 0.000 2.073 162 R HA -0.167 4.173 4.340 -0.001 0.000 0.234 162 R C 2.128 178.517 176.300 0.148 0.000 1.134 162 R CA 2.195 58.345 56.100 0.083 0.000 0.952 162 R CB -0.374 29.965 30.300 0.065 0.000 0.850 162 R HN 0.430 nan 8.270 nan 0.000 0.433 163 V N -1.698 118.274 119.914 0.096 0.000 2.515 163 V HA -0.086 4.033 4.120 -0.001 0.000 0.250 163 V C 2.273 178.374 176.094 0.013 0.000 1.058 163 V CA 1.338 63.678 62.300 0.066 0.000 1.064 163 V CB -0.515 31.326 31.823 0.030 0.000 0.675 163 V HN 0.078 nan 8.190 nan 0.000 0.461 164 V N 0.417 120.336 119.914 0.009 0.000 2.358 164 V HA -0.162 3.957 4.120 -0.001 0.000 0.246 164 V C 2.510 178.502 176.094 -0.170 0.000 1.047 164 V CA 2.432 64.674 62.300 -0.097 0.000 1.035 164 V CB -0.393 31.446 31.823 0.026 0.000 0.658 164 V HN 0.478 nan 8.190 nan 0.000 0.452 165 I N -0.030 120.515 120.570 -0.041 0.000 2.226 165 I HA -0.223 3.947 4.170 -0.001 0.000 0.245 165 I C 2.519 178.636 176.117 -0.000 0.000 1.100 165 I CA 1.657 62.964 61.300 0.012 0.000 1.374 165 I CB -0.357 37.730 38.000 0.144 0.000 1.057 165 I HN 0.310 nan 8.210 nan 0.000 0.413 166 S N 0.877 116.582 115.700 0.008 0.000 2.356 166 S HA -0.146 4.324 4.470 -0.001 0.000 0.223 166 S C 1.922 176.431 174.600 -0.152 0.000 1.032 166 S CA 1.004 59.095 58.200 -0.182 0.000 1.005 166 S CB -0.453 62.658 63.200 -0.149 0.000 0.867 166 S HN 0.180 nan 8.310 nan 0.000 0.449 167 L N 2.009 123.162 121.223 -0.118 0.000 2.013 167 L HA -0.168 4.171 4.340 -0.001 0.000 0.212 167 L C 2.592 179.404 176.870 -0.096 0.000 1.073 167 L CA 1.751 56.543 54.840 -0.079 0.000 0.753 167 L CB -1.153 40.834 42.059 -0.120 0.000 0.890 167 L HN 0.379 nan 8.230 nan 0.000 0.432 168 Q N -1.395 118.232 119.800 -0.289 0.000 2.167 168 Q HA -0.151 4.188 4.340 -0.001 0.000 0.202 168 Q C 2.392 178.369 176.000 -0.039 0.000 0.970 168 Q CA 0.808 56.493 55.803 -0.196 0.000 0.855 168 Q CB -0.101 28.430 28.738 -0.344 0.000 0.911 168 Q HN 0.477 nan 8.270 nan 0.000 0.438 169 L N 0.149 121.330 121.223 -0.070 0.000 2.056 169 L HA -0.166 4.173 4.340 -0.001 0.000 0.207 169 L C 2.158 179.010 176.870 -0.029 0.000 1.078 169 L CA 1.220 56.028 54.840 -0.053 0.000 0.749 169 L CB -0.261 41.714 42.059 -0.139 0.000 0.901 169 L HN 0.261 nan 8.230 nan 0.000 0.433 170 T N -0.339 114.190 114.554 -0.042 0.000 2.777 170 T HA -0.141 4.208 4.350 -0.001 0.000 0.266 170 T C 1.864 176.597 174.700 0.056 0.000 1.040 170 T CA 1.197 63.294 62.100 -0.006 0.000 1.141 170 T CB -0.205 68.653 68.868 -0.016 0.000 0.868 170 T HN 0.470 nan 8.240 nan 0.000 0.444 171 A N 1.345 124.228 122.820 0.106 0.000 1.933 171 A HA -0.110 4.210 4.320 -0.001 0.000 0.218 171 A C 2.170 179.821 177.584 0.111 0.000 1.175 171 A CA 1.527 53.653 52.037 0.150 0.000 0.628 171 A CB -0.326 18.857 19.000 0.305 0.000 0.814 171 A HN 0.570 nan 8.150 nan 0.000 0.444 172 E N -1.150 119.107 120.200 0.095 0.000 2.162 172 E HA 0.020 4.370 4.350 -0.001 0.000 0.193 172 E C 1.085 177.725 176.600 0.067 0.000 0.953 172 E CA 0.465 56.911 56.400 0.077 0.000 0.849 172 E CB 0.144 29.888 29.700 0.074 0.000 0.810 172 E HN 0.265 nan 8.360 nan 0.000 0.470 173 K N 0.453 120.899 120.400 0.076 0.000 2.358 173 K HA 0.209 4.529 4.320 -0.001 0.000 0.200 173 K C -0.164 176.543 176.600 0.179 0.000 1.030 173 K CA -0.087 56.271 56.287 0.118 0.000 1.097 173 K CB 0.731 33.313 32.500 0.137 0.000 0.862 173 K HN 0.023 nan 8.250 nan 0.000 0.534 174 R N 0.720 121.293 120.500 0.122 0.000 3.264 174 R HA -0.131 4.208 4.340 -0.001 0.000 0.251 174 R C -0.079 176.323 176.300 0.171 0.000 0.971 174 R CA 0.778 56.960 56.100 0.136 0.000 0.658 174 R CB -2.441 27.939 30.300 0.133 0.000 1.095 174 R HN 0.171 nan 8.270 nan 0.000 0.443 175 V N -4.095 115.849 119.914 0.050 0.000 3.102 175 V HA 0.990 5.110 4.120 -0.001 0.000 0.312 175 V C -0.099 175.915 176.094 -0.134 0.000 1.135 175 V CA -0.597 61.659 62.300 -0.073 0.000 1.022 175 V CB 2.494 34.226 31.823 -0.153 0.000 1.056 175 V HN 0.280 nan 8.190 nan 0.000 0.436 176 A N 1.220 123.929 122.820 -0.187 0.000 2.354 176 A HA 0.948 5.268 4.320 -0.001 0.000 0.321 176 A C 0.072 177.470 177.584 -0.311 0.000 1.125 176 A CA -0.162 51.752 52.037 -0.204 0.000 0.799 176 A CB 1.664 20.581 19.000 -0.138 0.000 1.293 176 A HN 1.664 nan 8.150 nan 0.000 0.452 177 T N 0.930 115.270 114.554 -0.357 0.000 2.794 177 T HA 0.704 5.054 4.350 -0.001 0.000 0.280 177 T C -2.185 172.423 174.700 -0.154 0.000 0.987 177 T CA -1.443 60.368 62.100 -0.482 0.000 0.993 177 T CB 1.156 69.513 68.868 -0.850 0.000 0.939 177 T HN 0.546 nan 8.240 nan 0.000 0.449 178 P HA 0.255 nan 4.420 nan 0.000 0.277 178 P C 0.216 177.603 177.300 0.146 0.000 1.276 178 P CA -0.600 62.551 63.100 0.085 0.000 0.788 178 P CB 0.323 32.130 31.700 0.179 0.000 1.114 179 V N -2.623 117.367 119.914 0.127 0.000 2.928 179 V HA -0.029 4.090 4.120 -0.001 0.000 0.307 179 V C 0.455 176.639 176.094 0.151 0.000 1.105 179 V CA 0.147 62.519 62.300 0.120 0.000 1.223 179 V CB -1.240 30.639 31.823 0.093 0.000 0.930 179 V HN 0.652 nan 8.190 nan 0.000 0.499 180 D N -0.372 120.107 120.400 0.132 0.000 2.860 180 D HA -0.235 4.405 4.640 -0.001 0.000 0.229 180 D C -0.224 176.157 176.300 0.134 0.000 1.169 180 D CA 1.552 55.618 54.000 0.110 0.000 0.737 180 D CB -1.295 39.545 40.800 0.067 0.000 1.080 180 D HN 0.944 nan 8.370 nan 0.000 0.424 181 W N 1.215 122.526 121.300 0.020 0.000 2.210 181 W HA 0.313 4.972 4.660 -0.001 0.000 0.330 181 W C 0.217 176.739 176.519 0.006 0.000 1.334 181 W CA 0.067 57.422 57.345 0.016 0.000 1.227 181 W CB 0.498 29.969 29.460 0.019 0.000 1.178 181 W HN -0.256 nan 8.180 nan 0.000 0.560 182 K N 4.296 124.146 120.400 -0.917 0.000 2.259 182 K HA 0.153 4.473 4.320 -0.001 0.000 0.252 182 K C -0.897 174.752 176.600 -1.586 0.000 0.936 182 K CA -0.844 54.870 56.287 -0.955 0.000 0.810 182 K CB 1.258 33.477 32.500 -0.469 0.000 1.143 182 K HN 0.371 nan 8.250 nan 0.000 0.427 183 D N 1.367 120.966 120.400 -1.336 0.000 2.570 183 D HA 0.102 4.742 4.640 -0.001 0.000 0.243 183 D C 0.999 177.043 176.300 -0.427 0.000 1.171 183 D CA 2.377 55.853 54.000 -0.873 0.000 0.879 183 D CB 0.170 40.758 40.800 -0.354 0.000 1.143 183 D HN 0.661 nan 8.370 nan 0.000 0.511 184 G N 3.392 112.109 108.800 -0.138 0.000 2.278 184 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.210 184 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.210 184 G C 0.185 175.104 174.900 0.031 0.000 1.000 184 G CA 0.000 45.086 45.100 -0.024 0.000 0.635 184 G HN 0.596 nan 8.290 nan 0.000 0.495 185 D N 1.232 121.616 120.400 -0.026 0.000 2.360 185 D HA 0.529 5.169 4.640 -0.001 0.000 0.242 185 D C 0.868 177.381 176.300 0.355 0.000 1.184 185 D CA 0.247 54.307 54.000 0.101 0.000 0.930 185 D CB 0.911 41.714 40.800 0.005 0.000 1.161 185 D HN 0.137 nan 8.370 nan 0.000 0.447 186 S N -0.411 115.428 115.700 0.233 0.000 2.558 186 S HA 0.258 4.727 4.470 -0.001 0.000 0.288 186 S C 0.347 175.111 174.600 0.274 0.000 1.318 186 S CA -0.667 57.661 58.200 0.212 0.000 1.056 186 S CB 0.492 63.773 63.200 0.135 0.000 0.853 186 S HN 0.308 nan 8.310 nan 0.000 0.505 187 V N 1.618 121.605 119.914 0.121 0.000 3.234 187 V HA 0.697 4.817 4.120 -0.001 0.000 0.317 187 V C -0.399 175.643 176.094 -0.088 0.000 1.147 187 V CA -1.132 61.131 62.300 -0.062 0.000 1.037 187 V CB 1.409 33.099 31.823 -0.221 0.000 1.148 187 V HN 0.804 nan 8.190 nan 0.000 0.455 188 M N 1.852 121.321 119.600 -0.218 0.000 2.528 188 M HA 0.623 5.102 4.480 -0.001 0.000 0.321 188 M C -0.493 175.634 176.300 -0.289 0.000 1.153 188 M CA -0.948 54.174 55.300 -0.297 0.000 0.951 188 M CB 2.033 34.431 32.600 -0.337 0.000 1.705 188 M HN 0.831 nan 8.290 nan 0.000 0.451 189 V N 2.049 121.793 119.914 -0.284 0.000 2.583 189 V HA 0.411 4.531 4.120 -0.001 0.000 0.287 189 V C -0.140 175.901 176.094 -0.088 0.000 1.051 189 V CA -0.760 61.406 62.300 -0.223 0.000 1.010 189 V CB 0.588 32.313 31.823 -0.163 0.000 0.988 189 V HN 0.768 nan 8.190 nan 0.000 0.478 190 L N 7.326 128.540 121.223 -0.015 0.000 2.525 190 L HA 0.203 4.542 4.340 -0.001 0.000 0.278 190 L C -0.701 176.177 176.870 0.013 0.000 1.218 190 L CA -0.980 53.859 54.840 -0.001 0.000 0.878 190 L CB 0.485 42.561 42.059 0.028 0.000 1.127 190 L HN 0.592 nan 8.230 nan 0.000 0.492 191 P HA -0.137 nan 4.420 nan 0.000 0.221 191 P C 1.223 178.537 177.300 0.022 0.000 1.145 191 P CA 1.135 64.247 63.100 0.020 0.000 0.795 191 P CB 0.100 31.806 31.700 0.010 0.000 0.775 192 T N 0.870 115.436 114.554 0.019 0.000 2.746 192 T HA -0.044 4.306 4.350 -0.001 0.000 0.267 192 T C 1.200 175.918 174.700 0.029 0.000 1.039 192 T CA 0.630 62.741 62.100 0.020 0.000 1.142 192 T CB -0.598 68.280 68.868 0.018 0.000 0.866 192 T HN 0.121 nan 8.240 nan 0.000 0.444 193 I N 3.269 123.867 120.570 0.046 0.000 2.581 193 I HA 0.129 4.298 4.170 -0.001 0.000 0.285 193 I C -2.243 173.905 176.117 0.052 0.000 1.129 193 I CA -2.006 59.329 61.300 0.059 0.000 1.397 193 I CB 0.348 38.414 38.000 0.111 0.000 1.399 193 I HN 0.007 nan 8.210 nan 0.000 0.537 194 P HA 0.009 nan 4.420 nan 0.000 0.272 194 P C 0.730 178.052 177.300 0.037 0.000 1.230 194 P CA -0.325 62.792 63.100 0.030 0.000 0.788 194 P CB 0.683 32.394 31.700 0.018 0.000 0.949 195 E N 0.909 121.127 120.200 0.029 0.000 2.070 195 E HA -0.291 4.059 4.350 -0.001 0.000 0.197 195 E C 1.153 177.771 176.600 0.031 0.000 1.004 195 E CA 1.620 58.039 56.400 0.030 0.000 0.805 195 E CB 0.024 29.733 29.700 0.016 0.000 0.744 195 E HN 0.397 nan 8.360 nan 0.000 0.451 196 E N 0.735 120.947 120.200 0.020 0.000 2.058 196 E HA -0.227 4.123 4.350 -0.001 0.000 0.194 196 E C 1.922 178.528 176.600 0.011 0.000 0.997 196 E CA 1.608 58.016 56.400 0.014 0.000 0.801 196 E CB -0.236 29.469 29.700 0.007 0.000 0.746 196 E HN 0.383 nan 8.360 nan 0.000 0.450 197 E N 0.071 120.276 120.200 0.009 0.000 2.072 197 E HA -0.166 4.184 4.350 -0.001 0.000 0.191 197 E C 1.992 178.585 176.600 -0.011 0.000 0.985 197 E CA 0.946 57.341 56.400 -0.008 0.000 0.801 197 E CB -0.119 29.576 29.700 -0.009 0.000 0.750 197 E HN 0.246 nan 8.360 nan 0.000 0.452 198 A N 1.441 124.293 122.820 0.053 0.000 1.908 198 A HA -0.228 4.092 4.320 -0.001 0.000 0.218 198 A C 2.025 179.692 177.584 0.139 0.000 1.181 198 A CA 1.782 53.911 52.037 0.153 0.000 0.627 198 A CB -0.418 18.718 19.000 0.227 0.000 0.818 198 A HN 0.172 nan 8.150 nan 0.000 0.445 199 K N -0.561 119.890 120.400 0.085 0.000 2.152 199 K HA -0.146 4.174 4.320 -0.001 0.000 0.206 199 K C 1.855 178.476 176.600 0.035 0.000 1.048 199 K CA 1.409 57.740 56.287 0.072 0.000 0.933 199 K CB -0.063 32.464 32.500 0.045 0.000 0.721 199 K HN 0.221 nan 8.250 nan 0.000 0.447 200 K N 0.779 121.172 120.400 -0.012 0.000 2.137 200 K HA 0.029 4.348 4.320 -0.001 0.000 0.202 200 K C 2.090 178.617 176.600 -0.122 0.000 1.052 200 K CA 0.680 56.938 56.287 -0.049 0.000 0.961 200 K CB -0.304 32.166 32.500 -0.049 0.000 0.741 200 K HN 0.141 nan 8.250 nan 0.000 0.452 201 L N -0.175 120.906 121.223 -0.236 0.000 2.027 201 L HA -0.048 4.292 4.340 -0.001 0.000 0.206 201 L C 0.121 176.599 176.870 -0.654 0.000 1.074 201 L CA 1.057 55.577 54.840 -0.533 0.000 0.745 201 L CB 0.081 41.631 42.059 -0.849 0.000 0.898 201 L HN -0.005 nan 8.230 nan 0.000 0.433 202 F N 0.219 120.180 119.950 0.018 0.000 2.319 202 F HA 0.296 4.822 4.527 -0.001 0.000 0.356 202 F C -1.358 174.459 175.800 0.028 0.000 1.100 202 F CA -2.406 55.609 58.000 0.025 0.000 1.220 202 F CB -0.032 38.986 39.000 0.030 0.000 1.506 202 F HN -0.063 nan 8.300 nan 0.000 0.512 203 P HA -0.145 nan 4.420 nan 0.000 0.228 203 P C 0.896 178.256 177.300 0.101 0.000 1.151 203 P CA 1.033 64.186 63.100 0.087 0.000 0.770 203 P CB 0.299 32.026 31.700 0.046 0.000 0.786 204 K N -0.374 120.106 120.400 0.133 0.000 2.439 204 K HA 0.203 4.522 4.320 -0.001 0.000 0.197 204 K C 0.872 177.535 176.600 0.105 0.000 1.041 204 K CA 0.561 56.913 56.287 0.108 0.000 0.970 204 K CB -0.142 32.426 32.500 0.113 0.000 0.773 204 K HN 0.228 nan 8.250 nan 0.000 0.479 205 G N 0.315 109.194 108.800 0.131 0.000 2.742 205 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.686 205 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.686 205 G C -1.213 173.770 174.900 0.138 0.000 1.220 205 G CA -1.124 44.050 45.100 0.122 0.000 0.783 205 G HN -0.056 nan 8.290 nan 0.000 0.646 206 V N 2.360 122.358 119.914 0.140 0.000 2.487 206 V HA 0.716 4.836 4.120 -0.001 0.000 0.298 206 V C -0.355 175.840 176.094 0.169 0.000 1.028 206 V CA -0.680 61.700 62.300 0.134 0.000 0.860 206 V CB 1.736 33.625 31.823 0.110 0.000 0.991 206 V HN 1.024 nan 8.190 nan 0.000 0.427 207 F N 3.615 123.602 119.950 0.062 0.000 2.402 207 F HA 0.598 5.124 4.527 -0.001 0.000 0.355 207 F C 0.388 176.241 175.800 0.087 0.000 1.123 207 F CA -0.063 57.978 58.000 0.068 0.000 1.021 207 F CB 1.486 40.525 39.000 0.066 0.000 1.160 207 F HN 0.469 nan 8.300 nan 0.000 0.451 208 T N 6.449 120.623 114.554 -0.633 0.000 2.738 208 T HA 0.176 4.526 4.350 -0.001 0.000 0.298 208 T C -0.330 173.914 174.700 -0.761 0.000 0.962 208 T CA -0.622 61.186 62.100 -0.487 0.000 0.972 208 T CB 0.548 69.236 68.868 -0.300 0.000 0.928 208 T HN 0.561 nan 8.240 nan 0.000 0.474 209 K N 3.474 123.636 120.400 -0.398 0.000 2.349 209 K HA 0.086 4.406 4.320 -0.001 0.000 0.288 209 K C 0.104 176.593 176.600 -0.184 0.000 1.058 209 K CA -0.436 55.744 56.287 -0.179 0.000 0.953 209 K CB 0.463 33.090 32.500 0.211 0.000 0.997 209 K HN 0.367 nan 8.250 nan 0.000 0.477 210 E N 3.967 124.076 120.200 -0.152 0.000 2.324 210 E HA 0.079 4.429 4.350 -0.001 0.000 0.271 210 E C -0.289 176.266 176.600 -0.074 0.000 1.028 210 E CA -0.215 56.116 56.400 -0.116 0.000 0.890 210 E CB 0.630 30.280 29.700 -0.083 0.000 1.004 210 E HN 0.365 nan 8.360 nan 0.000 0.431 211 L N 4.326 125.496 121.223 -0.088 0.000 2.319 211 L HA 0.335 4.674 4.340 -0.001 0.000 0.267 211 L C -1.308 175.555 176.870 -0.010 0.000 1.011 211 L CA -2.348 52.463 54.840 -0.048 0.000 0.818 211 L CB 0.559 42.571 42.059 -0.078 0.000 1.316 211 L HN 0.220 nan 8.230 nan 0.000 0.432 212 P HA -0.152 nan 4.420 nan 0.000 0.218 212 P C 1.384 178.700 177.300 0.028 0.000 1.146 212 P CA 1.290 64.403 63.100 0.021 0.000 0.813 212 P CB 0.362 32.080 31.700 0.030 0.000 0.778 213 S N -2.307 113.421 115.700 0.047 0.000 2.527 213 S HA 0.175 4.644 4.470 -0.001 0.000 0.222 213 S C 1.824 176.453 174.600 0.047 0.000 0.985 213 S CA 0.667 58.903 58.200 0.060 0.000 0.921 213 S CB -1.048 62.218 63.200 0.110 0.000 0.772 213 S HN 0.292 nan 8.310 nan 0.000 0.529 214 G N 1.177 109.992 108.800 0.024 0.000 2.212 214 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.266 214 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.266 214 G C 0.035 174.945 174.900 0.016 0.000 0.978 214 G CA 0.440 45.545 45.100 0.009 0.000 0.632 214 G HN 0.609 nan 8.290 nan 0.000 0.537 215 K N 0.400 120.837 120.400 0.062 0.000 2.237 215 K HA 0.404 4.723 4.320 -0.001 0.000 0.270 215 K C 0.312 176.916 176.600 0.007 0.000 1.015 215 K CA -0.032 56.326 56.287 0.117 0.000 0.949 215 K CB 0.676 33.364 32.500 0.313 0.000 0.976 215 K HN 0.148 nan 8.250 nan 0.000 0.472 216 K N 2.884 123.295 120.400 0.018 0.000 3.045 216 K HA 0.086 4.405 4.320 -0.001 0.000 0.214 216 K C -0.060 176.513 176.600 -0.045 0.000 1.213 216 K CA -0.147 56.090 56.287 -0.082 0.000 1.111 216 K CB 0.217 32.683 32.500 -0.057 0.000 1.454 216 K HN 0.583 nan 8.250 nan 0.000 0.498 217 Y N -2.055 118.216 120.300 -0.049 0.000 2.481 217 Y HA 0.275 4.824 4.550 -0.001 0.000 0.258 217 Y C 0.436 176.279 175.900 -0.096 0.000 1.103 217 Y CA -0.591 57.472 58.100 -0.061 0.000 1.287 217 Y CB 0.340 38.771 38.460 -0.049 0.000 1.108 217 Y HN 0.001 nan 8.280 nan 0.000 0.529 218 L N 3.977 124.898 121.223 -0.503 0.000 2.422 218 L HA 0.339 4.679 4.340 -0.001 0.000 0.256 218 L C -0.454 176.259 176.870 -0.263 0.000 1.202 218 L CA 0.222 54.849 54.840 -0.354 0.000 1.119 218 L CB -0.113 41.761 42.059 -0.308 0.000 1.383 218 L HN 0.271 nan 8.230 nan 0.000 0.411 219 R N 1.824 122.163 120.500 -0.269 0.000 2.393 219 R HA 0.509 4.848 4.340 -0.001 0.000 0.310 219 R C -1.340 174.812 176.300 -0.248 0.000 0.968 219 R CA -0.549 55.456 56.100 -0.157 0.000 0.867 219 R CB 1.682 31.922 30.300 -0.100 0.000 1.124 219 R HN 0.154 nan 8.270 nan 0.000 0.450 220 Y N -0.025 120.304 120.300 0.048 0.000 2.509 220 Y HA 0.508 5.057 4.550 -0.001 0.000 0.341 220 Y C 0.533 176.424 175.900 -0.015 0.000 1.038 220 Y CA -0.583 57.531 58.100 0.024 0.000 1.089 220 Y CB 2.696 41.216 38.460 0.100 0.000 1.241 220 Y HN 0.426 nan 8.280 nan 0.000 0.468 221 T N 3.141 117.740 114.554 0.075 0.000 2.982 221 T HA 0.428 4.778 4.350 -0.001 0.000 0.321 221 T C -3.066 171.632 174.700 -0.004 0.000 1.229 221 T CA -1.975 60.112 62.100 -0.022 0.000 1.044 221 T CB 1.325 70.034 68.868 -0.264 0.000 1.184 221 T HN 0.195 nan 8.240 nan 0.000 0.477 222 P HA 0.068 nan 4.420 nan 0.000 0.267 222 P C -0.755 176.579 177.300 0.058 0.000 1.201 222 P CA -0.043 63.091 63.100 0.056 0.000 0.775 222 P CB 0.277 32.011 31.700 0.057 0.000 0.854 223 Q N 4.072 123.930 119.800 0.097 0.000 2.247 223 Q HA 0.061 4.401 4.340 -0.001 0.000 0.288 223 Q C -1.837 174.224 176.000 0.103 0.000 1.079 223 Q CA -1.214 54.656 55.803 0.112 0.000 0.932 223 Q CB 0.011 28.867 28.738 0.196 0.000 1.133 223 Q HN 0.302 nan 8.270 nan 0.000 0.377 224 P HA 0.000 nan 4.420 nan 0.000 0.216 224 P CA 0.000 63.182 63.100 0.137 0.000 0.800 224 P CB 0.000 31.838 31.700 0.231 0.000 0.726