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 1gz0_1_A DATA FIRST_RESID 2 DATA SEQUENCE SEXIYGIHAV QALLERAPER FQEVFILKGR EDKRLLPLIH ALESQGVVIQ DATA SEQUENCE LANRQYLDEK SDGAVHQGII ARVKPGRQYQ ENDLPDLIAS LDQPFLLILD DATA SEQUENCE GVTDPHNLGA CLRSADAAGV HAVIVPKDRS AQLNATAKKV ACGAAESVPL DATA SEQUENCE IRVTNLARTX RXLQEENIWI VGTAGEADHT LYQSKXTGRL ALVXGAEGEG DATA SEQUENCE XRRLTREHCD ELISIPXAGS VSSLNVSVAT GICLFEAVRQ RS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.590 174.600 -0.017 0.000 1.055 2 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 6 Y N 2.559 122.901 120.300 0.071 0.000 2.545 6 Y HA 1.021 5.571 4.550 -0.000 0.000 0.348 6 Y C 0.144 176.108 175.900 0.106 0.000 1.002 6 Y CA -1.265 56.900 58.100 0.108 0.000 1.039 6 Y CB 1.310 39.851 38.460 0.135 0.000 1.271 6 Y HN 1.444 nan 8.280 nan 0.000 0.467 7 G N 0.860 109.867 108.800 0.345 0.000 2.617 7 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.686 7 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.686 7 G C -0.312 174.678 174.900 0.152 0.000 1.214 7 G CA -0.430 44.817 45.100 0.246 0.000 0.796 7 G HN 0.901 nan 8.290 nan 0.000 0.654 8 I N 0.188 120.802 120.570 0.073 0.000 2.617 8 I HA -0.032 4.138 4.170 -0.000 0.000 0.256 8 I C 2.261 178.357 176.117 -0.035 0.000 1.167 8 I CA 0.998 62.292 61.300 -0.010 0.000 1.469 8 I CB -0.150 37.787 38.000 -0.105 0.000 1.098 8 I HN 0.704 nan 8.210 nan 0.000 0.436 9 H N 0.144 119.265 119.070 0.084 0.000 2.462 9 H HA 0.046 4.602 4.556 -0.000 0.000 0.292 9 H C 2.231 177.599 175.328 0.067 0.000 1.049 9 H CA 1.061 57.149 56.048 0.068 0.000 1.334 9 H CB 0.244 30.041 29.762 0.057 0.000 1.404 9 H HN 0.314 nan 8.280 nan 0.000 0.544 10 A N -0.001 122.924 122.820 0.174 0.000 1.997 10 A HA 0.017 4.337 4.320 -0.000 0.000 0.212 10 A C 2.288 179.944 177.584 0.119 0.000 1.178 10 A CA 0.442 52.542 52.037 0.105 0.000 0.698 10 A CB -0.224 18.796 19.000 0.034 0.000 0.842 10 A HN 0.201 nan 8.150 nan 0.000 0.458 11 V N 0.237 120.244 119.914 0.156 0.000 2.548 11 V HA -0.220 3.900 4.120 -0.000 0.000 0.249 11 V C 2.544 178.810 176.094 0.287 0.000 1.055 11 V CA 1.928 64.397 62.300 0.281 0.000 1.065 11 V CB -0.592 31.381 31.823 0.250 0.000 0.681 11 V HN 0.572 nan 8.190 nan 0.000 0.462 12 Q N -0.372 119.524 119.800 0.159 0.000 2.163 12 Q HA 0.042 4.382 4.340 -0.000 0.000 0.198 12 Q C 2.456 178.529 176.000 0.122 0.000 0.954 12 Q CA 1.297 57.165 55.803 0.109 0.000 0.851 12 Q CB -0.275 28.502 28.738 0.065 0.000 0.928 12 Q HN 0.614 nan 8.270 nan 0.000 0.459 13 A N 0.908 123.809 122.820 0.135 0.000 2.024 13 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 13 A C 2.024 179.682 177.584 0.123 0.000 1.164 13 A CA 1.118 53.224 52.037 0.115 0.000 0.643 13 A CB -0.403 18.658 19.000 0.101 0.000 0.806 13 A HN 0.228 nan 8.150 nan 0.000 0.451 14 L N -1.099 120.230 121.223 0.177 0.000 2.179 14 L HA 0.072 4.412 4.340 -0.000 0.000 0.208 14 L C 2.322 179.347 176.870 0.260 0.000 1.096 14 L CA 0.891 55.877 54.840 0.242 0.000 0.779 14 L CB -0.245 42.014 42.059 0.334 0.000 0.922 14 L HN 0.388 nan 8.230 nan 0.000 0.443 15 L N -0.917 120.415 121.223 0.182 0.000 2.093 15 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 15 L C 2.467 179.352 176.870 0.025 0.000 1.085 15 L CA 1.149 55.993 54.840 0.006 0.000 0.755 15 L CB -0.031 41.975 42.059 -0.089 0.000 0.904 15 L HN 0.317 nan 8.230 nan 0.000 0.435 16 E N -0.549 119.683 120.200 0.054 0.000 2.112 16 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 16 E C 2.241 178.875 176.600 0.057 0.000 0.979 16 E CA 0.915 57.344 56.400 0.048 0.000 0.814 16 E CB 0.251 29.984 29.700 0.054 0.000 0.762 16 E HN 0.145 nan 8.360 nan 0.000 0.460 17 R N -0.078 120.468 120.500 0.076 0.000 2.056 17 R HA 0.343 4.683 4.340 -0.000 0.000 0.215 17 R C 0.336 176.686 176.300 0.082 0.000 1.205 17 R CA 1.087 57.233 56.100 0.077 0.000 1.020 17 R CB -0.393 29.954 30.300 0.079 0.000 0.911 17 R HN 0.092 nan 8.270 nan 0.000 0.451 18 A N 2.339 125.222 122.820 0.104 0.000 3.064 18 A HA 0.429 4.749 4.320 -0.000 0.000 0.339 18 A C -2.157 175.529 177.584 0.169 0.000 1.078 18 A CA -1.298 50.804 52.037 0.107 0.000 0.869 18 A CB 0.842 19.893 19.000 0.084 0.000 1.067 18 A HN -0.012 nan 8.150 nan 0.000 0.480 19 P HA -0.161 nan 4.420 nan 0.000 0.223 19 P C 1.432 178.850 177.300 0.197 0.000 1.151 19 P CA 1.009 64.209 63.100 0.166 0.000 0.787 19 P CB 0.310 32.019 31.700 0.017 0.000 0.788 20 E N 0.640 120.914 120.200 0.122 0.000 2.472 20 E HA -0.162 4.188 4.350 -0.000 0.000 0.200 20 E C 1.402 178.060 176.600 0.098 0.000 1.046 20 E CA 0.835 57.290 56.400 0.092 0.000 0.871 20 E CB -0.421 29.311 29.700 0.054 0.000 0.806 20 E HN 0.267 nan 8.360 nan 0.000 0.533 21 R N -0.496 120.079 120.500 0.125 0.000 2.276 21 R HA 0.157 4.497 4.340 -0.000 0.000 0.196 21 R C -0.027 176.270 176.300 -0.006 0.000 0.961 21 R CA -0.144 55.979 56.100 0.039 0.000 1.024 21 R CB 0.038 30.332 30.300 -0.009 0.000 0.940 21 R HN 0.026 nan 8.270 nan 0.000 0.480 22 F N 1.192 121.130 119.950 -0.020 0.000 2.467 22 F HA 0.044 4.571 4.527 -0.000 0.000 0.362 22 F C 1.526 177.302 175.800 -0.040 0.000 1.090 22 F CA 0.467 58.447 58.000 -0.033 0.000 1.202 22 F CB 1.116 40.092 39.000 -0.039 0.000 1.113 22 F HN -0.090 nan 8.300 nan 0.000 0.541 23 Q N 1.489 121.314 119.800 0.041 0.000 2.581 23 Q HA 0.164 4.504 4.340 -0.000 0.000 0.222 23 Q C -0.170 175.824 176.000 -0.011 0.000 0.904 23 Q CA 0.118 55.931 55.803 0.016 0.000 0.923 23 Q CB 0.917 29.648 28.738 -0.012 0.000 1.117 23 Q HN 0.652 nan 8.270 nan 0.000 0.618 24 E N 0.490 120.648 120.200 -0.071 0.000 2.304 24 E HA 0.389 4.739 4.350 -0.000 0.000 0.277 24 E C -1.729 174.633 176.600 -0.396 0.000 0.898 24 E CA -0.418 55.841 56.400 -0.234 0.000 0.764 24 E CB 2.339 31.868 29.700 -0.285 0.000 1.216 24 E HN -0.110 nan 8.360 nan 0.000 0.419 25 V N 4.172 123.825 119.914 -0.435 0.000 2.547 25 V HA 0.517 4.637 4.120 -0.000 0.000 0.299 25 V C -0.833 174.852 176.094 -0.682 0.000 1.040 25 V CA -0.513 61.572 62.300 -0.358 0.000 0.913 25 V CB 1.026 32.810 31.823 -0.065 0.000 0.992 25 V HN 0.514 nan 8.190 nan 0.000 0.449 26 F N 5.214 125.153 119.950 -0.019 0.000 2.477 26 F HA 0.727 5.254 4.527 -0.000 0.000 0.335 26 F C 0.052 175.809 175.800 -0.072 0.000 1.130 26 F CA -0.773 57.171 58.000 -0.094 0.000 0.948 26 F CB 1.556 40.465 39.000 -0.152 0.000 1.154 26 F HN 0.392 nan 8.300 nan 0.000 0.439 27 I N 0.433 121.049 120.570 0.077 0.000 2.730 27 I HA 0.575 4.745 4.170 -0.000 0.000 0.298 27 I C -1.072 175.052 176.117 0.012 0.000 1.089 27 I CA -1.454 59.866 61.300 0.034 0.000 1.041 27 I CB 1.846 39.858 38.000 0.021 0.000 1.235 27 I HN 0.167 nan 8.210 nan 0.000 0.423 28 L N 4.277 125.500 121.223 0.001 0.000 2.628 28 L HA 0.042 4.382 4.340 -0.000 0.000 0.274 28 L C 0.838 177.715 176.870 0.012 0.000 1.209 28 L CA 0.838 55.679 54.840 0.002 0.000 0.930 28 L CB -0.262 41.807 42.059 0.017 0.000 1.183 28 L HN 0.612 nan 8.230 nan 0.000 0.492 29 K N 3.813 124.220 120.400 0.011 0.000 2.111 29 K HA 0.397 4.717 4.320 -0.000 0.000 0.249 29 K C 0.099 176.709 176.600 0.017 0.000 1.157 29 K CA 0.432 56.727 56.287 0.013 0.000 1.048 29 K CB -0.370 32.138 32.500 0.012 0.000 1.498 29 K HN 0.844 nan 8.250 nan 0.000 0.344 30 G N 3.601 112.412 108.800 0.018 0.000 2.604 30 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.225 30 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.225 30 G C -1.221 173.692 174.900 0.022 0.000 1.059 30 G CA -0.705 44.406 45.100 0.019 0.000 1.203 30 G HN 0.640 nan 8.290 nan 0.000 0.630 31 R N -0.551 119.963 120.500 0.022 0.000 3.358 31 R HA 0.258 4.598 4.340 -0.000 0.000 0.309 31 R C -0.736 175.579 176.300 0.025 0.000 0.834 31 R CA -0.777 55.338 56.100 0.025 0.000 0.993 31 R CB -0.424 29.895 30.300 0.031 0.000 1.424 31 R HN 0.172 nan 8.270 nan 0.000 0.398 32 E N 2.053 122.266 120.200 0.021 0.000 2.373 32 E HA 0.246 4.596 4.350 -0.000 0.000 0.267 32 E C -0.760 175.851 176.600 0.019 0.000 1.032 32 E CA 0.100 56.512 56.400 0.021 0.000 0.889 32 E CB 1.080 30.791 29.700 0.018 0.000 0.984 32 E HN 0.550 nan 8.360 nan 0.000 0.425 33 D N 1.357 121.768 120.400 0.018 0.000 2.970 33 D HA 0.113 4.753 4.640 -0.000 0.000 0.230 33 D C 0.031 176.333 176.300 0.004 0.000 1.276 33 D CA -0.501 53.507 54.000 0.013 0.000 0.910 33 D CB 1.264 42.075 40.800 0.019 0.000 1.590 33 D HN 0.057 nan 8.370 nan 0.000 0.551 34 K N 1.152 121.550 120.400 -0.004 0.000 2.611 34 K HA 0.030 4.350 4.320 -0.000 0.000 0.193 34 K C 0.854 177.442 176.600 -0.019 0.000 1.026 34 K CA 0.481 56.758 56.287 -0.017 0.000 1.063 34 K CB 0.271 32.760 32.500 -0.019 0.000 0.839 34 K HN 0.277 nan 8.250 nan 0.000 0.505 35 R N -0.513 119.981 120.500 -0.010 0.000 2.308 35 R HA 0.163 4.503 4.340 -0.000 0.000 0.202 35 R C 1.575 177.868 176.300 -0.011 0.000 0.898 35 R CA 0.174 56.265 56.100 -0.014 0.000 1.046 35 R CB 0.361 30.656 30.300 -0.008 0.000 1.026 35 R HN 0.094 nan 8.270 nan 0.000 0.512 36 L N -0.760 120.462 121.223 -0.001 0.000 2.526 36 L HA 0.106 4.446 4.340 -0.000 0.000 0.210 36 L C 1.483 178.363 176.870 0.016 0.000 1.048 36 L CA 0.045 54.892 54.840 0.011 0.000 0.852 36 L CB -0.175 41.899 42.059 0.026 0.000 1.128 36 L HN 0.007 nan 8.230 nan 0.000 0.482 37 L N 1.224 122.456 121.223 0.014 0.000 2.021 37 L HA -0.156 4.184 4.340 -0.000 0.000 0.215 37 L C -0.611 176.243 176.870 -0.026 0.000 1.074 37 L CA 2.264 57.124 54.840 0.033 0.000 0.760 37 L CB -1.923 40.116 42.059 -0.032 0.000 0.889 37 L HN 0.166 nan 8.230 nan 0.000 0.433 38 P HA -0.102 nan 4.420 nan 0.000 0.236 38 P C 1.621 178.902 177.300 -0.031 0.000 1.172 38 P CA 1.188 64.235 63.100 -0.088 0.000 0.759 38 P CB 0.128 31.784 31.700 -0.074 0.000 0.843 39 L N -2.070 119.150 121.223 -0.005 0.000 2.586 39 L HA 0.190 4.530 4.340 -0.000 0.000 0.204 39 L C 2.055 178.923 176.870 -0.002 0.000 1.053 39 L CA 0.294 55.127 54.840 -0.013 0.000 0.856 39 L CB -0.201 41.853 42.059 -0.009 0.000 1.192 39 L HN -0.250 nan 8.230 nan 0.000 0.484 40 I N 0.306 120.901 120.570 0.042 0.000 2.151 40 I HA -0.375 3.795 4.170 -0.000 0.000 0.243 40 I C 2.305 178.450 176.117 0.047 0.000 1.080 40 I CA 1.602 62.927 61.300 0.042 0.000 1.339 40 I CB -0.471 37.580 38.000 0.085 0.000 1.039 40 I HN 0.367 nan 8.210 nan 0.000 0.409 41 H N 0.498 119.534 119.070 -0.057 0.000 2.321 41 H HA -0.071 4.485 4.556 -0.000 0.000 0.300 41 H C 2.296 177.581 175.328 -0.071 0.000 1.087 41 H CA 1.511 57.526 56.048 -0.055 0.000 1.319 41 H CB -0.414 29.324 29.762 -0.041 0.000 1.379 41 H HN 0.339 nan 8.280 nan 0.000 0.501 42 A N 0.555 123.406 122.820 0.052 0.000 1.902 42 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 42 A C 2.392 179.912 177.584 -0.108 0.000 1.181 42 A CA 1.465 53.481 52.037 -0.035 0.000 0.623 42 A CB -0.850 18.115 19.000 -0.058 0.000 0.818 42 A HN 0.340 nan 8.150 nan 0.000 0.443 43 L N -0.710 120.426 121.223 -0.144 0.000 2.046 43 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 43 L C 2.589 179.370 176.870 -0.148 0.000 1.077 43 L CA 1.765 56.475 54.840 -0.217 0.000 0.747 43 L CB -0.685 41.248 42.059 -0.210 0.000 0.896 43 L HN 0.460 nan 8.230 nan 0.000 0.432 44 E N -0.166 119.965 120.200 -0.115 0.000 2.077 44 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 44 E C 2.303 178.849 176.600 -0.090 0.000 0.989 44 E CA 1.518 57.851 56.400 -0.111 0.000 0.800 44 E CB -0.117 29.493 29.700 -0.150 0.000 0.746 44 E HN 0.379 nan 8.360 nan 0.000 0.452 45 S N 1.002 116.657 115.700 -0.075 0.000 2.382 45 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 45 S C 1.850 176.415 174.600 -0.059 0.000 1.027 45 S CA 0.777 58.945 58.200 -0.054 0.000 0.991 45 S CB -0.086 63.095 63.200 -0.033 0.000 0.823 45 S HN 0.200 nan 8.310 nan 0.000 0.469 46 Q N 0.204 119.955 119.800 -0.082 0.000 2.369 46 Q HA 0.059 4.399 4.340 -0.000 0.000 0.206 46 Q C 1.399 177.359 176.000 -0.066 0.000 0.963 46 Q CA 0.792 56.545 55.803 -0.083 0.000 0.894 46 Q CB -0.322 28.332 28.738 -0.139 0.000 0.965 46 Q HN 0.694 nan 8.270 nan 0.000 0.475 47 G N 0.348 109.107 108.800 -0.069 0.000 2.171 47 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.238 47 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.238 47 G C -0.056 174.813 174.900 -0.050 0.000 1.039 47 G CA 0.236 45.305 45.100 -0.052 0.000 0.759 47 G HN 0.183 nan 8.290 nan 0.000 0.501 48 V N 0.714 120.584 119.914 -0.073 0.000 2.498 48 V HA 0.412 4.532 4.120 -0.000 0.000 0.279 48 V C 1.206 177.262 176.094 -0.064 0.000 1.048 48 V CA -0.660 61.606 62.300 -0.056 0.000 0.967 48 V CB 1.804 33.568 31.823 -0.098 0.000 0.988 48 V HN 0.293 nan 8.190 nan 0.000 0.473 49 V N 7.142 127.024 119.914 -0.054 0.000 2.446 49 V HA 0.173 4.293 4.120 -0.000 0.000 0.276 49 V C 0.300 176.320 176.094 -0.124 0.000 1.030 49 V CA 0.307 62.560 62.300 -0.078 0.000 1.033 49 V CB 0.141 31.922 31.823 -0.070 0.000 0.993 49 V HN 0.564 nan 8.190 nan 0.000 0.477 50 I N 4.543 125.041 120.570 -0.120 0.000 2.566 50 I HA 0.497 4.667 4.170 -0.000 0.000 0.303 50 I C -0.067 175.955 176.117 -0.159 0.000 0.983 50 I CA -0.501 60.711 61.300 -0.148 0.000 1.235 50 I CB 1.640 39.579 38.000 -0.103 0.000 1.386 50 I HN 0.500 nan 8.210 nan 0.000 0.494 51 Q N 4.638 124.314 119.800 -0.206 0.000 2.305 51 Q HA 0.468 4.808 4.340 -0.000 0.000 0.271 51 Q C -1.218 174.776 176.000 -0.010 0.000 1.046 51 Q CA -0.622 55.112 55.803 -0.115 0.000 0.798 51 Q CB 2.108 30.745 28.738 -0.169 0.000 1.286 51 Q HN 0.540 nan 8.270 nan 0.000 0.435 52 L N 0.681 121.904 121.223 0.001 0.000 2.367 52 L HA 0.955 5.295 4.340 -0.000 0.000 0.275 52 L C -0.394 176.463 176.870 -0.020 0.000 1.129 52 L CA -0.544 54.296 54.840 0.001 0.000 0.839 52 L CB 0.819 42.878 42.059 0.001 0.000 1.133 52 L HN 0.560 nan 8.230 nan 0.000 0.453 53 A N 2.643 125.439 122.820 -0.039 0.000 2.547 53 A HA 0.567 4.887 4.320 -0.000 0.000 0.297 53 A C -0.491 177.084 177.584 -0.015 0.000 1.056 53 A CA -0.877 51.096 52.037 -0.107 0.000 0.688 53 A CB 1.314 20.076 19.000 -0.397 0.000 1.282 53 A HN 0.935 nan 8.150 nan 0.000 0.400 54 N N 0.946 119.676 118.700 0.050 0.000 2.240 54 N HA 0.098 4.838 4.740 -0.000 0.000 0.250 54 N C 0.862 176.402 175.510 0.049 0.000 1.316 54 N CA 0.425 53.509 53.050 0.057 0.000 0.894 54 N CB 0.230 38.762 38.487 0.075 0.000 1.101 54 N HN 0.753 nan 8.380 nan 0.000 0.491 55 R N -1.457 119.072 120.500 0.047 0.000 2.161 55 R HA -0.042 4.298 4.340 -0.000 0.000 0.213 55 R C 1.986 178.322 176.300 0.059 0.000 1.055 55 R CA 0.697 56.824 56.100 0.045 0.000 0.996 55 R CB -0.165 30.173 30.300 0.065 0.000 0.901 55 R HN 0.776 nan 8.270 nan 0.000 0.456 56 Q N -0.551 119.286 119.800 0.061 0.000 2.046 56 Q HA -0.230 4.110 4.340 -0.000 0.000 0.200 56 Q C 1.457 177.489 176.000 0.052 0.000 0.975 56 Q CA 1.469 57.298 55.803 0.044 0.000 0.836 56 Q CB -0.210 28.538 28.738 0.017 0.000 0.896 56 Q HN 0.419 nan 8.270 nan 0.000 0.428 57 Y N 0.704 120.964 120.300 -0.066 0.000 2.298 57 Y HA -0.193 4.356 4.550 -0.000 0.000 0.287 57 Y C 1.494 177.309 175.900 -0.141 0.000 1.164 57 Y CA 1.310 59.341 58.100 -0.115 0.000 1.229 57 Y CB 0.094 38.474 38.460 -0.134 0.000 0.977 57 Y HN 0.154 nan 8.280 nan 0.000 0.538 58 L N -1.137 120.141 121.223 0.092 0.000 2.616 58 L HA 0.054 4.394 4.340 -0.000 0.000 0.229 58 L C 1.166 178.058 176.870 0.035 0.000 1.110 58 L CA 0.172 54.994 54.840 -0.031 0.000 0.884 58 L CB -0.018 41.867 42.059 -0.290 0.000 1.115 58 L HN -0.050 nan 8.230 nan 0.000 0.481 59 D N 0.287 120.738 120.400 0.084 0.000 2.271 59 D HA -0.070 4.570 4.640 -0.000 0.000 0.206 59 D C 1.765 178.101 176.300 0.060 0.000 0.967 59 D CA 0.773 54.845 54.000 0.121 0.000 0.867 59 D CB 0.432 41.288 40.800 0.094 0.000 0.960 59 D HN 0.370 nan 8.370 nan 0.000 0.509 60 E N 1.022 121.237 120.200 0.026 0.000 2.022 60 E HA 0.035 4.385 4.350 -0.000 0.000 0.190 60 E C 0.796 177.404 176.600 0.013 0.000 0.973 60 E CA 0.363 56.760 56.400 -0.004 0.000 0.816 60 E CB 0.029 29.695 29.700 -0.056 0.000 0.781 60 E HN 0.040 nan 8.360 nan 0.000 0.456 61 K N 1.509 121.917 120.400 0.014 0.000 3.414 61 K HA 0.007 4.327 4.320 -0.000 0.000 0.297 61 K C 0.319 176.985 176.600 0.110 0.000 0.885 61 K CA 0.534 56.846 56.287 0.042 0.000 1.051 61 K CB -0.200 32.317 32.500 0.027 0.000 1.158 61 K HN 0.149 nan 8.250 nan 0.000 0.365 62 S N -1.995 113.771 115.700 0.111 0.000 2.342 62 S HA -0.053 4.417 4.470 -0.000 0.000 0.229 62 S C -0.400 174.222 174.600 0.038 0.000 0.900 62 S CA -0.576 57.718 58.200 0.157 0.000 1.610 62 S CB 0.063 63.361 63.200 0.163 0.000 1.250 62 S HN 0.377 nan 8.310 nan 0.000 0.610 63 D N 2.293 122.710 120.400 0.029 0.000 2.956 63 D HA -0.099 4.541 4.640 -0.000 0.000 0.240 63 D C 0.734 177.005 176.300 -0.048 0.000 1.141 63 D CA 1.340 55.339 54.000 -0.002 0.000 0.820 63 D CB -1.629 39.180 40.800 0.014 0.000 0.988 63 D HN 1.553 nan 8.370 nan 0.000 0.417 64 G N 0.145 108.923 108.800 -0.036 0.000 2.334 64 G HA2 0.010 3.970 3.960 -0.000 0.000 0.279 64 G HA3 0.010 3.970 3.960 -0.000 0.000 0.279 64 G C 0.453 175.263 174.900 -0.149 0.000 0.918 64 G CA 0.826 45.887 45.100 -0.065 0.000 1.314 64 G HN 0.870 nan 8.290 nan 0.000 0.463 65 A N 0.166 122.849 122.820 -0.228 0.000 2.288 65 A HA 0.799 5.119 4.320 -0.000 0.000 0.328 65 A C 0.766 178.113 177.584 -0.396 0.000 1.123 65 A CA -0.159 51.633 52.037 -0.408 0.000 0.861 65 A CB 1.559 20.013 19.000 -0.911 0.000 1.272 65 A HN 1.163 nan 8.150 nan 0.000 0.490 66 V N 2.303 122.020 119.914 -0.329 0.000 2.800 66 V HA 0.012 4.132 4.120 -0.000 0.000 0.365 66 V C 1.270 177.247 176.094 -0.195 0.000 1.527 66 V CA 0.749 62.886 62.300 -0.271 0.000 1.623 66 V CB -2.281 29.468 31.823 -0.124 0.000 1.407 66 V HN 1.045 nan 8.190 nan 0.000 0.527 67 H N 0.107 119.150 119.070 -0.046 0.000 2.518 67 H HA -0.198 4.358 4.556 0.000 0.000 0.294 67 H C 1.278 176.648 175.328 0.069 0.000 1.083 67 H CA 1.010 57.089 56.048 0.052 0.000 1.264 67 H CB -0.767 29.034 29.762 0.065 0.000 1.370 67 H HN 0.570 nan 8.280 nan 0.000 0.560 68 Q N -0.481 119.423 119.800 0.174 0.000 2.450 68 Q HA -0.258 4.082 4.340 -0.000 0.000 0.255 68 Q C 1.218 177.376 176.000 0.262 0.000 1.003 68 Q CA 0.741 56.648 55.803 0.173 0.000 1.097 68 Q CB -1.855 26.941 28.738 0.095 0.000 1.544 68 Q HN 1.008 nan 8.270 nan 0.000 0.531 69 G N -0.098 109.006 108.800 0.507 0.000 2.157 69 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.239 69 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.239 69 G C -0.052 174.883 174.900 0.059 0.000 0.982 69 G CA 0.125 45.324 45.100 0.164 0.000 0.650 69 G HN 0.506 nan 8.290 nan 0.000 0.527 70 I N 0.402 121.044 120.570 0.119 0.000 2.569 70 I HA 0.762 4.932 4.170 -0.000 0.000 0.290 70 I C -0.829 175.388 176.117 0.166 0.000 1.088 70 I CA -1.450 59.919 61.300 0.115 0.000 1.047 70 I CB 1.473 39.545 38.000 0.119 0.000 1.237 70 I HN 0.052 nan 8.210 nan 0.000 0.421 71 I N 6.551 127.223 120.570 0.169 0.000 2.827 71 I HA 0.743 4.913 4.170 -0.000 0.000 0.298 71 I C -0.800 175.449 176.117 0.220 0.000 1.235 71 I CA -0.546 60.881 61.300 0.212 0.000 1.021 71 I CB 2.144 40.282 38.000 0.230 0.000 1.259 71 I HN 0.630 nan 8.210 nan 0.000 0.427 72 A N 4.172 127.074 122.820 0.137 0.000 2.527 72 A HA 0.778 5.098 4.320 -0.000 0.000 0.293 72 A C -1.168 176.421 177.584 0.008 0.000 1.117 72 A CA -0.725 51.336 52.037 0.039 0.000 0.723 72 A CB 2.188 21.128 19.000 -0.100 0.000 1.313 72 A HN 0.739 nan 8.150 nan 0.000 0.411 73 R N 1.009 121.496 120.500 -0.022 0.000 2.229 73 R HA 0.594 4.934 4.340 -0.000 0.000 0.332 73 R C -1.530 174.688 176.300 -0.136 0.000 0.989 73 R CA -0.097 56.002 56.100 -0.002 0.000 0.842 73 R CB 0.680 31.031 30.300 0.086 0.000 1.119 73 R HN 0.523 nan 8.270 nan 0.000 0.456 74 V N 4.178 123.997 119.914 -0.158 0.000 2.823 74 V HA 0.341 4.461 4.120 -0.000 0.000 0.312 74 V C -0.460 175.566 176.094 -0.115 0.000 1.072 74 V CA -1.151 61.024 62.300 -0.209 0.000 0.937 74 V CB 2.220 33.854 31.823 -0.315 0.000 1.013 74 V HN 0.712 nan 8.190 nan 0.000 0.430 75 K N 3.264 123.609 120.400 -0.092 0.000 2.322 75 K HA 0.352 4.672 4.320 -0.000 0.000 0.283 75 K C -2.624 173.939 176.600 -0.062 0.000 1.042 75 K CA -1.394 54.859 56.287 -0.056 0.000 0.958 75 K CB 0.264 32.742 32.500 -0.037 0.000 0.984 75 K HN 0.369 nan 8.250 nan 0.000 0.473 76 P HA -0.112 nan 4.420 nan 0.000 0.264 76 P C -0.098 177.173 177.300 -0.049 0.000 1.179 76 P CA 0.253 63.322 63.100 -0.051 0.000 0.763 76 P CB 0.463 32.138 31.700 -0.042 0.000 0.806 77 G N 2.376 111.149 108.800 -0.045 0.000 2.403 77 G HA2 0.243 4.203 3.960 -0.000 0.000 0.259 77 G HA3 0.243 4.203 3.960 -0.000 0.000 0.259 77 G C -0.234 174.634 174.900 -0.054 0.000 1.244 77 G CA -0.448 44.631 45.100 -0.035 0.000 0.849 77 G HN 0.413 nan 8.290 nan 0.000 0.532 78 R N 1.754 122.205 120.500 -0.082 0.000 2.549 78 R HA -0.032 4.308 4.340 -0.000 0.000 0.336 78 R C -0.060 176.113 176.300 -0.212 0.000 0.891 78 R CA 0.476 56.462 56.100 -0.189 0.000 1.102 78 R CB 0.106 30.241 30.300 -0.276 0.000 0.899 78 R HN 0.352 nan 8.270 nan 0.000 0.407 79 Q N 4.937 124.630 119.800 -0.180 0.000 2.303 79 Q HA 0.145 4.485 4.340 -0.000 0.000 0.257 79 Q C -0.922 174.997 176.000 -0.136 0.000 0.941 79 Q CA -0.345 55.406 55.803 -0.087 0.000 0.931 79 Q CB 0.996 29.713 28.738 -0.036 0.000 1.215 79 Q HN 0.528 nan 8.270 nan 0.000 0.437 80 Y N 1.186 121.485 120.300 -0.002 0.000 2.335 80 Y HA 0.143 4.693 4.550 -0.000 0.000 0.331 80 Y C 0.966 176.865 175.900 -0.003 0.000 1.094 80 Y CA 0.052 58.152 58.100 -0.001 0.000 1.253 80 Y CB 0.973 39.434 38.460 0.002 0.000 1.203 80 Y HN 0.316 nan 8.280 nan 0.000 0.508 81 Q N 1.658 121.538 119.800 0.132 0.000 2.248 81 Q HA 0.121 4.461 4.340 -0.000 0.000 0.263 81 Q C 1.030 177.079 176.000 0.082 0.000 1.007 81 Q CA -0.667 55.182 55.803 0.078 0.000 0.877 81 Q CB 1.783 30.543 28.738 0.037 0.000 1.315 81 Q HN 0.834 nan 8.270 nan 0.000 0.454 82 E N 1.546 121.776 120.200 0.050 0.000 2.169 82 E HA -0.343 4.007 4.350 -0.000 0.000 0.202 82 E C 1.137 177.760 176.600 0.038 0.000 1.016 82 E CA 2.011 58.433 56.400 0.036 0.000 0.817 82 E CB 0.128 29.840 29.700 0.019 0.000 0.736 82 E HN 0.563 nan 8.360 nan 0.000 0.462 83 N N 0.729 119.452 118.700 0.038 0.000 2.120 83 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 83 N C 0.673 176.213 175.510 0.049 0.000 1.024 83 N CA 1.695 54.766 53.050 0.034 0.000 0.852 83 N CB -0.047 38.456 38.487 0.025 0.000 1.003 83 N HN 0.356 nan 8.380 nan 0.000 0.424 84 D N -0.807 119.640 120.400 0.078 0.000 2.325 84 D HA -0.012 4.628 4.640 -0.000 0.000 0.234 84 D C 1.452 177.829 176.300 0.128 0.000 1.122 84 D CA -0.127 53.940 54.000 0.111 0.000 0.850 84 D CB -0.125 40.760 40.800 0.142 0.000 0.921 84 D HN 0.158 nan 8.370 nan 0.000 0.513 85 L N 1.170 122.438 121.223 0.075 0.000 2.044 85 L HA 0.060 4.400 4.340 -0.000 0.000 0.205 85 L C -0.765 176.113 176.870 0.013 0.000 1.075 85 L CA 1.505 56.361 54.840 0.028 0.000 0.747 85 L CB -1.191 40.875 42.059 0.012 0.000 0.903 85 L HN -0.023 nan 8.230 nan 0.000 0.435 86 P HA -0.175 nan 4.420 nan 0.000 0.218 86 P C 0.765 178.074 177.300 0.016 0.000 1.148 86 P CA 1.615 64.724 63.100 0.015 0.000 0.822 86 P CB -0.044 31.667 31.700 0.018 0.000 0.784 87 D N -0.399 120.019 120.400 0.031 0.000 2.137 87 D HA -0.082 4.558 4.640 -0.000 0.000 0.202 87 D C 2.085 178.401 176.300 0.027 0.000 0.970 87 D CA 0.640 54.661 54.000 0.035 0.000 0.837 87 D CB -0.446 40.387 40.800 0.056 0.000 0.981 87 D HN 0.053 nan 8.370 nan 0.000 0.475 88 L N 1.429 122.669 121.223 0.028 0.000 2.012 88 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 88 L C 2.142 178.971 176.870 -0.067 0.000 1.073 88 L CA 1.500 56.320 54.840 -0.033 0.000 0.748 88 L CB -0.681 41.280 42.059 -0.163 0.000 0.891 88 L HN -0.027 nan 8.230 nan 0.000 0.431 89 I N -0.125 120.414 120.570 -0.052 0.000 2.179 89 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 89 I C 2.629 178.721 176.117 -0.041 0.000 1.088 89 I CA 1.274 62.545 61.300 -0.048 0.000 1.357 89 I CB -0.720 37.269 38.000 -0.019 0.000 1.051 89 I HN 0.413 nan 8.210 nan 0.000 0.409 90 A N 0.566 123.374 122.820 -0.020 0.000 2.024 90 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 90 A C 2.323 179.893 177.584 -0.024 0.000 1.164 90 A CA 2.138 54.166 52.037 -0.014 0.000 0.643 90 A CB -0.736 18.263 19.000 -0.001 0.000 0.806 90 A HN 0.558 nan 8.150 nan 0.000 0.451 91 S N -1.658 114.023 115.700 -0.032 0.000 2.603 91 S HA 0.311 4.781 4.470 -0.000 0.000 0.220 91 S C 0.135 174.688 174.600 -0.078 0.000 0.967 91 S CA -0.206 57.973 58.200 -0.036 0.000 0.920 91 S CB -0.306 62.884 63.200 -0.017 0.000 0.773 91 S HN 0.103 nan 8.310 nan 0.000 0.529 92 L N 2.348 123.506 121.223 -0.109 0.000 2.272 92 L HA 0.491 4.831 4.340 -0.000 0.000 0.289 92 L C 0.989 177.792 176.870 -0.111 0.000 1.032 92 L CA -0.232 54.496 54.840 -0.187 0.000 0.810 92 L CB 1.049 42.935 42.059 -0.287 0.000 1.205 92 L HN 0.109 nan 8.230 nan 0.000 0.422 93 D N 1.662 122.006 120.400 -0.094 0.000 2.123 93 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 93 D C 0.444 176.734 176.300 -0.016 0.000 0.992 93 D CA 1.563 55.541 54.000 -0.038 0.000 0.833 93 D CB 0.393 41.182 40.800 -0.018 0.000 0.954 93 D HN 0.564 nan 8.370 nan 0.000 0.455 94 Q N -0.633 119.167 119.800 -0.001 0.000 3.258 94 Q HA 0.241 4.581 4.340 -0.000 0.000 0.214 94 Q C -2.649 173.441 176.000 0.150 0.000 0.873 94 Q CA -1.688 54.145 55.803 0.051 0.000 0.752 94 Q CB 1.759 30.520 28.738 0.040 0.000 1.396 94 Q HN -0.057 nan 8.270 nan 0.000 0.463 95 P HA -0.100 nan 4.420 nan 0.000 0.261 95 P C -1.280 176.262 177.300 0.404 0.000 1.165 95 P CA 0.504 63.747 63.100 0.238 0.000 0.759 95 P CB 0.138 31.912 31.700 0.124 0.000 0.772 96 F N 5.530 125.676 119.950 0.327 0.000 2.646 96 F HA 0.430 4.957 4.527 -0.000 0.000 0.364 96 F C -1.295 174.514 175.800 0.015 0.000 1.137 96 F CA -1.244 56.785 58.000 0.049 0.000 1.085 96 F CB 0.206 39.101 39.000 -0.175 0.000 1.331 96 F HN 0.055 nan 8.300 nan 0.000 0.472 97 L N 5.163 126.413 121.223 0.046 0.000 2.322 97 L HA 0.621 4.961 4.340 -0.000 0.000 0.269 97 L C -1.268 175.494 176.870 -0.180 0.000 1.012 97 L CA -1.431 53.353 54.840 -0.094 0.000 0.815 97 L CB 2.171 44.230 42.059 0.000 0.000 1.295 97 L HN 0.409 nan 8.230 nan 0.000 0.438 98 L N 2.651 123.767 121.223 -0.179 0.000 2.356 98 L HA 0.612 4.952 4.340 -0.000 0.000 0.277 98 L C -0.940 175.877 176.870 -0.088 0.000 0.996 98 L CA -0.032 54.716 54.840 -0.153 0.000 0.822 98 L CB 1.481 43.426 42.059 -0.191 0.000 1.256 98 L HN 0.369 nan 8.230 nan 0.000 0.413 99 I N 6.033 126.567 120.570 -0.061 0.000 2.406 99 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 99 I C -0.867 175.227 176.117 -0.038 0.000 0.999 99 I CA -0.596 60.678 61.300 -0.044 0.000 1.124 99 I CB 1.742 39.721 38.000 -0.034 0.000 1.289 99 I HN 0.432 nan 8.210 nan 0.000 0.441 100 L N 5.460 126.663 121.223 -0.034 0.000 2.294 100 L HA 0.382 4.722 4.340 -0.000 0.000 0.283 100 L C -0.842 176.014 176.870 -0.023 0.000 1.015 100 L CA -0.436 54.389 54.840 -0.027 0.000 0.831 100 L CB 1.440 43.485 42.059 -0.024 0.000 1.217 100 L HN 0.530 nan 8.230 nan 0.000 0.420 101 D N 2.882 123.268 120.400 -0.022 0.000 2.454 101 D HA 0.505 5.145 4.640 -0.000 0.000 0.225 101 D C 0.789 177.079 176.300 -0.017 0.000 1.081 101 D CA 0.369 54.355 54.000 -0.022 0.000 0.864 101 D CB 1.118 41.903 40.800 -0.025 0.000 1.040 101 D HN 0.719 nan 8.370 nan 0.000 0.517 102 G N 2.485 111.276 108.800 -0.014 0.000 2.138 102 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.193 102 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.193 102 G C -0.018 174.879 174.900 -0.005 0.000 0.998 102 G CA -0.068 45.027 45.100 -0.010 0.000 0.668 102 G HN 0.532 nan 8.290 nan 0.000 0.516 103 V N 2.458 122.369 119.914 -0.004 0.000 2.339 103 V HA 0.446 4.566 4.120 -0.000 0.000 0.261 103 V C 1.614 177.711 176.094 0.005 0.000 1.058 103 V CA 0.922 63.223 62.300 0.002 0.000 0.897 103 V CB 0.713 32.537 31.823 0.002 0.000 1.052 103 V HN 0.648 nan 8.190 nan 0.000 0.480 104 T N -0.316 114.243 114.554 0.008 0.000 3.037 104 T HA 0.063 4.413 4.350 -0.000 0.000 0.251 104 T C 0.556 175.266 174.700 0.016 0.000 1.079 104 T CA -0.036 62.069 62.100 0.008 0.000 1.067 104 T CB 0.109 68.980 68.868 0.005 0.000 0.948 104 T HN 0.505 nan 8.240 nan 0.000 0.496 105 D N 2.712 123.127 120.400 0.024 0.000 2.347 105 D HA 0.323 4.963 4.640 -0.000 0.000 0.235 105 D C -1.747 174.588 176.300 0.059 0.000 1.149 105 D CA -2.732 51.292 54.000 0.040 0.000 0.850 105 D CB 1.655 42.480 40.800 0.042 0.000 1.061 105 D HN -0.061 nan 8.370 nan 0.000 0.487 106 P HA -0.238 nan 4.420 nan 0.000 0.218 106 P C 1.097 178.435 177.300 0.063 0.000 1.150 106 P CA 1.128 64.257 63.100 0.048 0.000 0.841 106 P CB 0.013 31.740 31.700 0.046 0.000 0.784 107 H N -0.753 118.318 119.070 0.002 0.000 2.363 107 H HA -0.037 4.519 4.556 0.000 0.000 0.301 107 H C 1.557 176.884 175.328 -0.002 0.000 1.074 107 H CA 1.393 57.442 56.048 0.001 0.000 1.354 107 H CB -0.306 29.456 29.762 0.001 0.000 1.397 107 H HN 0.029 nan 8.280 nan 0.000 0.516 108 N N 0.958 119.766 118.700 0.179 0.000 2.244 108 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 108 N C 2.192 177.716 175.510 0.024 0.000 1.016 108 N CA 0.572 53.688 53.050 0.110 0.000 0.866 108 N CB -0.377 38.162 38.487 0.086 0.000 0.980 108 N HN 0.296 nan 8.380 nan 0.000 0.430 109 L N 1.105 122.335 121.223 0.012 0.000 2.046 109 L HA 0.033 4.373 4.340 -0.000 0.000 0.208 109 L C 2.011 178.861 176.870 -0.034 0.000 1.077 109 L CA 1.716 56.551 54.840 -0.009 0.000 0.747 109 L CB -1.124 40.933 42.059 -0.004 0.000 0.896 109 L HN 0.113 nan 8.230 nan 0.000 0.432 110 G N -1.063 107.698 108.800 -0.064 0.000 2.404 110 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 110 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 110 G C 1.606 176.443 174.900 -0.104 0.000 1.174 110 G CA 0.800 45.842 45.100 -0.096 0.000 0.780 110 G HN 0.638 nan 8.290 nan 0.000 0.537 111 A N 0.014 122.759 122.820 -0.125 0.000 1.902 111 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 111 A C 2.570 180.133 177.584 -0.034 0.000 1.181 111 A CA 1.829 53.817 52.037 -0.082 0.000 0.623 111 A CB -1.032 17.942 19.000 -0.043 0.000 0.818 111 A HN 0.420 nan 8.150 nan 0.000 0.443 112 C N -0.956 118.330 119.300 -0.023 0.000 2.425 112 C HA -0.013 4.447 4.460 -0.000 0.000 0.277 112 C C 2.616 177.590 174.990 -0.026 0.000 1.280 112 C CA 0.876 59.885 59.018 -0.016 0.000 1.744 112 C CB -1.455 26.275 27.740 -0.017 0.000 1.989 112 C HN 0.630 nan 8.230 nan 0.000 0.491 113 L N 0.216 121.418 121.223 -0.034 0.000 2.027 113 L HA -0.151 4.189 4.340 -0.000 0.000 0.206 113 L C 2.915 179.769 176.870 -0.028 0.000 1.074 113 L CA 1.447 56.265 54.840 -0.035 0.000 0.745 113 L CB -0.642 41.397 42.059 -0.034 0.000 0.898 113 L HN 0.353 nan 8.230 nan 0.000 0.433 114 R N -0.323 120.159 120.500 -0.030 0.000 2.083 114 R HA -0.181 4.158 4.340 -0.000 0.000 0.237 114 R C 2.351 178.660 176.300 0.015 0.000 1.137 114 R CA 2.079 58.166 56.100 -0.022 0.000 0.951 114 R CB -0.126 30.147 30.300 -0.045 0.000 0.851 114 R HN 0.233 nan 8.270 nan 0.000 0.434 115 S N 0.146 115.865 115.700 0.032 0.000 2.402 115 S HA -0.075 4.395 4.470 -0.000 0.000 0.229 115 S C 1.887 176.541 174.600 0.090 0.000 1.021 115 S CA 0.967 59.233 58.200 0.110 0.000 0.974 115 S CB -0.038 63.230 63.200 0.113 0.000 0.800 115 S HN 0.558 nan 8.310 nan 0.000 0.484 116 A N 1.624 124.439 122.820 -0.008 0.000 1.898 116 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 116 A C 1.860 179.390 177.584 -0.090 0.000 1.181 116 A CA 1.830 53.808 52.037 -0.099 0.000 0.620 116 A CB -0.774 18.151 19.000 -0.125 0.000 0.819 116 A HN 0.503 nan 8.150 nan 0.000 0.442 117 D N -0.159 120.220 120.400 -0.034 0.000 2.078 117 D HA -0.062 4.578 4.640 -0.000 0.000 0.193 117 D C 2.063 178.372 176.300 0.016 0.000 0.990 117 D CA 1.869 55.861 54.000 -0.014 0.000 0.827 117 D CB -0.252 40.552 40.800 0.007 0.000 0.975 117 D HN 0.315 nan 8.370 nan 0.000 0.451 118 A N 0.341 123.205 122.820 0.073 0.000 1.958 118 A HA -0.102 4.218 4.320 -0.000 0.000 0.221 118 A C 2.309 179.960 177.584 0.112 0.000 1.178 118 A CA 2.434 54.571 52.037 0.165 0.000 0.642 118 A CB -1.089 18.090 19.000 0.299 0.000 0.816 118 A HN 0.383 nan 8.150 nan 0.000 0.453 119 A N -2.253 120.539 122.820 -0.048 0.000 2.169 119 A HA 0.401 4.721 4.320 -0.000 0.000 0.212 119 A C 1.844 179.369 177.584 -0.099 0.000 1.153 119 A CA 1.275 53.127 52.037 -0.309 0.000 0.756 119 A CB -0.802 17.963 19.000 -0.392 0.000 0.813 119 A HN 2.010 nan 8.150 nan 0.000 0.471 120 G N -1.258 107.496 108.800 -0.076 0.000 2.132 120 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.228 120 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.228 120 G C 0.125 174.919 174.900 -0.176 0.000 1.000 120 G CA 0.051 45.115 45.100 -0.058 0.000 0.693 120 G HN 0.705 nan 8.290 nan 0.000 0.515 121 V N 0.362 120.089 119.914 -0.312 0.000 2.655 121 V HA 0.199 4.319 4.120 -0.000 0.000 0.300 121 V C 1.739 177.644 176.094 -0.315 0.000 1.044 121 V CA 0.834 62.827 62.300 -0.512 0.000 1.095 121 V CB 0.769 32.281 31.823 -0.518 0.000 0.952 121 V HN 0.539 nan 8.190 nan 0.000 0.485 122 H N 2.776 121.796 119.070 -0.083 0.000 2.502 122 H HA 0.497 5.053 4.556 0.000 0.000 0.283 122 H C 0.618 175.876 175.328 -0.117 0.000 1.015 122 H CA 0.709 56.718 56.048 -0.064 0.000 1.298 122 H CB 0.333 30.074 29.762 -0.034 0.000 1.411 122 H HN 0.749 nan 8.280 nan 0.000 0.556 123 A N 0.164 122.959 122.820 -0.041 0.000 2.590 123 A HA 0.452 4.772 4.320 -0.000 0.000 0.296 123 A C -1.650 175.878 177.584 -0.094 0.000 1.050 123 A CA -0.729 51.258 52.037 -0.082 0.000 0.697 123 A CB 0.899 19.830 19.000 -0.114 0.000 1.277 123 A HN -0.017 nan 8.150 nan 0.000 0.411 124 V N 2.862 122.729 119.914 -0.079 0.000 2.370 124 V HA 0.455 4.575 4.120 -0.000 0.000 0.283 124 V C -0.169 175.896 176.094 -0.049 0.000 1.023 124 V CA -0.165 62.093 62.300 -0.071 0.000 0.857 124 V CB 1.124 32.910 31.823 -0.060 0.000 0.985 124 V HN 0.672 nan 8.190 nan 0.000 0.443 125 I N 5.142 125.683 120.570 -0.047 0.000 2.359 125 I HA 0.604 4.774 4.170 -0.000 0.000 0.294 125 I C -0.462 175.638 176.117 -0.029 0.000 0.987 125 I CA -0.534 60.746 61.300 -0.033 0.000 1.225 125 I CB 1.932 39.912 38.000 -0.033 0.000 1.366 125 I HN 0.348 nan 8.210 nan 0.000 0.466 126 V N 7.911 127.813 119.914 -0.021 0.000 3.049 126 V HA 0.468 4.588 4.120 -0.000 0.000 0.309 126 V C -2.504 173.580 176.094 -0.018 0.000 1.148 126 V CA -2.131 60.157 62.300 -0.020 0.000 0.990 126 V CB 3.226 35.039 31.823 -0.015 0.000 1.039 126 V HN 0.483 nan 8.190 nan 0.000 0.430 127 P HA 0.189 nan 4.420 nan 0.000 0.269 127 P C 0.346 177.638 177.300 -0.014 0.000 1.252 127 P CA 0.111 63.198 63.100 -0.021 0.000 0.780 127 P CB 0.382 32.067 31.700 -0.024 0.000 0.829 128 K N 2.510 122.903 120.400 -0.012 0.000 2.173 128 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 128 K C -0.010 176.586 176.600 -0.007 0.000 1.046 128 K CA 1.322 57.605 56.287 -0.007 0.000 0.929 128 K CB 0.071 32.568 32.500 -0.005 0.000 0.720 128 K HN 0.513 nan 8.250 nan 0.000 0.453 129 D N 0.574 120.968 120.400 -0.010 0.000 2.256 129 D HA 0.170 4.810 4.640 -0.000 0.000 0.240 129 D C -0.575 175.719 176.300 -0.010 0.000 1.062 129 D CA -0.237 53.757 54.000 -0.009 0.000 0.832 129 D CB 1.470 42.264 40.800 -0.011 0.000 1.135 129 D HN 0.046 nan 8.370 nan 0.000 0.484 130 R N 0.376 120.871 120.500 -0.007 0.000 3.157 130 R HA -0.134 4.206 4.340 -0.000 0.000 0.259 130 R C -0.822 175.475 176.300 -0.006 0.000 1.018 130 R CA 0.343 56.439 56.100 -0.006 0.000 0.678 130 R CB -1.540 28.755 30.300 -0.008 0.000 1.225 130 R HN 0.447 nan 8.270 nan 0.000 0.408 131 S N -0.800 114.898 115.700 -0.004 0.000 2.541 131 S HA 0.776 5.246 4.470 -0.000 0.000 0.271 131 S C -0.272 174.329 174.600 0.001 0.000 1.133 131 S CA -0.131 58.068 58.200 -0.003 0.000 0.876 131 S CB 1.883 65.079 63.200 -0.006 0.000 1.105 131 S HN 0.553 nan 8.310 nan 0.000 0.470 132 A N 3.143 125.965 122.820 0.004 0.000 2.448 132 A HA 0.513 4.833 4.320 -0.000 0.000 0.239 132 A C 0.039 177.627 177.584 0.007 0.000 1.080 132 A CA 0.002 52.044 52.037 0.008 0.000 0.779 132 A CB 0.073 19.081 19.000 0.014 0.000 1.026 132 A HN 0.798 nan 8.150 nan 0.000 0.499 133 Q N -0.339 119.466 119.800 0.009 0.000 2.257 133 Q HA 0.357 4.697 4.340 -0.000 0.000 0.262 133 Q C -0.982 175.022 176.000 0.008 0.000 0.997 133 Q CA -0.918 54.889 55.803 0.007 0.000 0.873 133 Q CB 1.766 30.509 28.738 0.008 0.000 1.312 133 Q HN 0.601 nan 8.270 nan 0.000 0.450 134 L N 4.065 125.292 121.223 0.006 0.000 2.415 134 L HA 0.051 4.391 4.340 -0.000 0.000 0.269 134 L C -0.242 176.632 176.870 0.006 0.000 1.244 134 L CA 0.149 54.992 54.840 0.004 0.000 1.113 134 L CB -1.028 41.033 42.059 0.002 0.000 1.352 134 L HN 0.525 nan 8.230 nan 0.000 0.433 135 N N 2.067 120.774 118.700 0.011 0.000 2.566 135 N HA 0.507 5.247 4.740 -0.000 0.000 0.299 135 N C 1.137 176.660 175.510 0.023 0.000 1.277 135 N CA -0.160 52.901 53.050 0.017 0.000 0.965 135 N CB 0.138 38.637 38.487 0.021 0.000 1.142 135 N HN 0.169 nan 8.380 nan 0.000 0.596 136 A N -0.512 122.329 122.820 0.036 0.000 1.884 136 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 136 A C 2.034 179.647 177.584 0.049 0.000 1.197 136 A CA 2.591 54.661 52.037 0.055 0.000 0.637 136 A CB -1.882 17.162 19.000 0.072 0.000 0.827 136 A HN 0.777 nan 8.150 nan 0.000 0.450 137 T N 0.055 114.634 114.554 0.041 0.000 2.788 137 T HA 0.003 4.353 4.350 -0.000 0.000 0.268 137 T C 2.192 176.895 174.700 0.004 0.000 1.044 137 T CA 1.627 63.748 62.100 0.035 0.000 1.139 137 T CB -0.474 68.425 68.868 0.051 0.000 0.867 137 T HN 0.642 nan 8.240 nan 0.000 0.454 138 A N 1.892 124.712 122.820 0.001 0.000 1.858 138 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 138 A C 2.253 179.817 177.584 -0.034 0.000 1.190 138 A CA 1.679 53.700 52.037 -0.026 0.000 0.617 138 A CB -0.503 18.490 19.000 -0.011 0.000 0.827 138 A HN 0.453 nan 8.150 nan 0.000 0.443 139 K N -0.298 120.095 120.400 -0.012 0.000 2.044 139 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 139 K C 2.242 178.839 176.600 -0.006 0.000 1.049 139 K CA 1.892 58.173 56.287 -0.009 0.000 0.927 139 K CB -0.197 32.301 32.500 -0.003 0.000 0.713 139 K HN 0.528 nan 8.250 nan 0.000 0.443 140 K N 0.976 121.383 120.400 0.012 0.000 2.009 140 K HA -0.156 4.164 4.320 -0.000 0.000 0.210 140 K C 1.912 178.493 176.600 -0.031 0.000 1.049 140 K CA 1.522 57.822 56.287 0.022 0.000 0.929 140 K CB -0.043 32.484 32.500 0.045 0.000 0.714 140 K HN -0.062 nan 8.250 nan 0.000 0.440 141 V N 1.177 121.041 119.914 -0.084 0.000 2.759 141 V HA -0.169 3.951 4.120 -0.000 0.000 0.256 141 V C 2.197 178.207 176.094 -0.140 0.000 1.080 141 V CA 1.679 63.879 62.300 -0.167 0.000 1.101 141 V CB -0.419 31.181 31.823 -0.373 0.000 0.698 141 V HN 0.484 nan 8.190 nan 0.000 0.477 142 A N -1.896 120.866 122.820 -0.096 0.000 2.119 142 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 142 A C 1.620 179.160 177.584 -0.074 0.000 1.153 142 A CA 0.899 52.892 52.037 -0.075 0.000 0.692 142 A CB -0.794 18.178 19.000 -0.047 0.000 0.799 142 A HN 0.625 nan 8.150 nan 0.000 0.458 143 C N -2.210 117.038 119.300 -0.087 0.000 4.235 143 C HA -0.113 4.347 4.460 -0.000 0.000 0.301 143 C C 1.835 176.783 174.990 -0.069 0.000 1.409 143 C CA 0.656 59.589 59.018 -0.142 0.000 2.024 143 C CB -2.412 25.162 27.740 -0.277 0.000 1.286 143 C HN 2.078 nan 8.230 nan 0.000 0.746 144 G N -1.608 107.191 108.800 -0.001 0.000 2.234 144 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.235 144 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.235 144 G C 1.044 175.957 174.900 0.022 0.000 0.997 144 G CA 0.994 46.117 45.100 0.038 0.000 0.623 144 G HN 1.935 nan 8.290 nan 0.000 0.514 145 A N 0.754 123.574 122.820 0.000 0.000 2.024 145 A HA 0.323 4.643 4.320 -0.000 0.000 0.220 145 A C 2.808 180.395 177.584 0.004 0.000 1.164 145 A CA 2.774 54.812 52.037 0.001 0.000 0.643 145 A CB -0.806 18.185 19.000 -0.014 0.000 0.806 145 A HN 1.905 nan 8.150 nan 0.000 0.451 146 A N -0.221 122.599 122.820 -0.001 0.000 1.908 146 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 146 A C 1.836 179.428 177.584 0.013 0.000 1.181 146 A CA 1.766 53.803 52.037 0.001 0.000 0.627 146 A CB -0.366 18.630 19.000 -0.007 0.000 0.818 146 A HN 0.452 nan 8.150 nan 0.000 0.445 147 E N 0.048 120.258 120.200 0.016 0.000 2.358 147 E HA -0.008 4.342 4.350 -0.000 0.000 0.195 147 E C 1.885 178.511 176.600 0.044 0.000 1.010 147 E CA 1.066 57.480 56.400 0.024 0.000 0.856 147 E CB -0.112 29.601 29.700 0.021 0.000 0.795 147 E HN 0.612 nan 8.360 nan 0.000 0.504 148 S N -0.304 115.422 115.700 0.043 0.000 2.510 148 S HA 0.088 4.558 4.470 -0.000 0.000 0.230 148 S C 0.902 175.531 174.600 0.048 0.000 1.066 148 S CA -0.136 58.095 58.200 0.051 0.000 0.941 148 S CB 0.752 63.980 63.200 0.046 0.000 0.829 148 S HN -0.051 nan 8.310 nan 0.000 0.530 149 V N 5.464 125.394 119.914 0.027 0.000 2.350 149 V HA 0.336 4.456 4.120 -0.000 0.000 0.276 149 V C -2.373 173.731 176.094 0.017 0.000 1.028 149 V CA -2.157 60.148 62.300 0.009 0.000 0.860 149 V CB 0.768 32.577 31.823 -0.023 0.000 0.990 149 V HN 0.241 nan 8.190 nan 0.000 0.453 150 P HA 0.158 nan 4.420 nan 0.000 0.268 150 P C -0.869 176.437 177.300 0.011 0.000 1.205 150 P CA -0.322 62.813 63.100 0.059 0.000 0.771 150 P CB 1.403 33.121 31.700 0.031 0.000 0.858 151 L N 4.467 125.714 121.223 0.040 0.000 2.316 151 L HA 0.447 4.787 4.340 -0.000 0.000 0.280 151 L C -0.605 176.287 176.870 0.036 0.000 1.006 151 L CA -0.558 54.292 54.840 0.016 0.000 0.836 151 L CB 0.462 42.528 42.059 0.012 0.000 1.221 151 L HN 0.225 nan 8.230 nan 0.000 0.418 152 I N 5.349 125.930 120.570 0.018 0.000 2.321 152 I HA 0.430 4.600 4.170 -0.000 0.000 0.291 152 I C 0.051 176.177 176.117 0.016 0.000 0.998 152 I CA -0.616 60.704 61.300 0.033 0.000 1.227 152 I CB 0.888 38.900 38.000 0.020 0.000 1.368 152 I HN 0.479 nan 8.210 nan 0.000 0.466 153 R N 5.357 125.869 120.500 0.021 0.000 2.254 153 R HA 0.609 4.949 4.340 -0.000 0.000 0.318 153 R C -0.883 175.421 176.300 0.006 0.000 1.031 153 R CA -0.639 55.467 56.100 0.009 0.000 0.905 153 R CB 1.837 32.143 30.300 0.009 0.000 1.050 153 R HN 0.340 nan 8.270 nan 0.000 0.456 154 V N 2.532 122.444 119.914 -0.003 0.000 2.680 154 V HA 0.092 4.212 4.120 -0.000 0.000 0.309 154 V C 0.990 177.077 176.094 -0.012 0.000 1.052 154 V CA -0.301 61.995 62.300 -0.006 0.000 0.908 154 V CB 2.220 34.036 31.823 -0.012 0.000 1.001 154 V HN 0.883 nan 8.190 nan 0.000 0.431 155 T N 2.992 117.540 114.554 -0.011 0.000 2.595 155 T HA -0.138 4.212 4.350 -0.000 0.000 0.264 155 T C 0.775 175.460 174.700 -0.024 0.000 1.058 155 T CA 1.551 63.643 62.100 -0.014 0.000 1.166 155 T CB -0.160 68.701 68.868 -0.011 0.000 0.863 155 T HN 0.663 nan 8.240 nan 0.000 0.415 156 N N 0.452 119.134 118.700 -0.030 0.000 2.407 156 N HA 0.244 4.984 4.740 -0.000 0.000 0.277 156 N C 0.337 175.810 175.510 -0.062 0.000 0.995 156 N CA -0.421 52.601 53.050 -0.048 0.000 0.903 156 N CB 1.377 39.835 38.487 -0.048 0.000 1.218 156 N HN -0.030 nan 8.380 nan 0.000 0.487 157 L N 5.019 126.196 121.223 -0.078 0.000 2.017 157 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 157 L C 2.394 179.185 176.870 -0.132 0.000 1.073 157 L CA 1.936 56.723 54.840 -0.088 0.000 0.745 157 L CB -0.709 41.297 42.059 -0.087 0.000 0.894 157 L HN 0.786 nan 8.230 nan 0.000 0.432 158 A N -0.666 122.018 122.820 -0.228 0.000 1.908 158 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 158 A C 2.526 180.000 177.584 -0.182 0.000 1.181 158 A CA 2.046 53.830 52.037 -0.421 0.000 0.627 158 A CB -0.659 17.943 19.000 -0.664 0.000 0.818 158 A HN 0.476 nan 8.150 nan 0.000 0.445 159 R N -0.726 119.712 120.500 -0.103 0.000 2.070 159 R HA -0.069 4.271 4.340 -0.000 0.000 0.233 159 R C 0.874 177.164 176.300 -0.017 0.000 1.137 159 R CA 1.566 57.646 56.100 -0.034 0.000 0.945 159 R CB -0.632 29.652 30.300 -0.027 0.000 0.845 159 R HN 0.471 nan 8.270 nan 0.000 0.430 165 Q N 1.232 121.042 119.800 0.017 0.000 2.172 165 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 165 Q C 1.232 177.245 176.000 0.022 0.000 0.964 165 Q CA 1.528 57.338 55.803 0.013 0.000 0.855 165 Q CB 0.157 28.886 28.738 -0.015 0.000 0.918 165 Q HN 0.441 nan 8.270 nan 0.000 0.444 166 E N 0.399 120.611 120.200 0.020 0.000 2.478 166 E HA -0.107 4.243 4.350 -0.000 0.000 0.198 166 E C 0.508 177.123 176.600 0.025 0.000 1.046 166 E CA 0.406 56.818 56.400 0.020 0.000 0.870 166 E CB 0.286 29.997 29.700 0.017 0.000 0.818 166 E HN 0.208 nan 8.360 nan 0.000 0.527 167 E N 0.639 120.856 120.200 0.029 0.000 2.585 167 E HA 0.080 4.430 4.350 -0.000 0.000 0.206 167 E C -0.377 176.249 176.600 0.045 0.000 1.007 167 E CA -0.257 56.161 56.400 0.031 0.000 1.028 167 E CB 0.268 29.983 29.700 0.026 0.000 1.087 167 E HN 0.161 nan 8.360 nan 0.000 0.455 168 N N 0.553 119.287 118.700 0.055 0.000 2.714 168 N HA -0.214 4.526 4.740 -0.000 0.000 0.250 168 N C -0.225 175.353 175.510 0.113 0.000 1.117 168 N CA 0.731 53.830 53.050 0.081 0.000 0.719 168 N CB -1.616 36.912 38.487 0.068 0.000 1.081 168 N HN 0.357 nan 8.380 nan 0.000 0.557 169 I N 0.472 121.105 120.570 0.105 0.000 2.304 169 I HA 0.121 4.291 4.170 -0.000 0.000 0.291 169 I C 0.819 177.041 176.117 0.176 0.000 1.018 169 I CA -0.625 60.757 61.300 0.136 0.000 1.260 169 I CB 0.705 38.764 38.000 0.098 0.000 1.390 169 I HN 0.074 nan 8.210 nan 0.000 0.475 170 W N 8.652 129.976 121.300 0.040 0.000 2.303 170 W HA 0.342 5.002 4.660 -0.000 0.000 0.318 170 W C -1.096 175.452 176.519 0.047 0.000 1.362 170 W CA -0.440 56.928 57.345 0.039 0.000 1.234 170 W CB 0.711 30.192 29.460 0.036 0.000 1.248 170 W HN 0.358 nan 8.180 nan 0.000 0.546 171 I N 7.970 128.310 120.570 -0.384 0.000 2.307 171 I HA 0.138 4.308 4.170 -0.000 0.000 0.289 171 I C -0.230 175.695 176.117 -0.319 0.000 1.021 171 I CA -0.663 60.490 61.300 -0.245 0.000 1.224 171 I CB 1.320 39.208 38.000 -0.186 0.000 1.376 171 I HN 0.020 nan 8.210 nan 0.000 0.470 172 V N 6.450 126.338 119.914 -0.044 0.000 2.409 172 V HA 0.827 4.947 4.120 -0.000 0.000 0.291 172 V C 0.022 176.127 176.094 0.018 0.000 1.020 172 V CA -0.059 62.266 62.300 0.040 0.000 0.848 172 V CB 1.613 33.587 31.823 0.253 0.000 0.990 172 V HN 0.808 nan 8.190 nan 0.000 0.430 173 G N 3.607 112.401 108.800 -0.011 0.000 2.495 173 G HA2 0.589 4.549 3.960 -0.000 0.000 0.318 173 G HA3 0.589 4.549 3.960 -0.000 0.000 0.318 173 G C -0.227 174.657 174.900 -0.027 0.000 1.257 173 G CA -0.196 44.894 45.100 -0.018 0.000 0.962 173 G HN 0.997 nan 8.290 nan 0.000 0.483 174 T N -1.199 113.337 114.554 -0.030 0.000 2.869 174 T HA 0.701 5.051 4.350 -0.000 0.000 0.295 174 T C 0.091 174.768 174.700 -0.038 0.000 0.987 174 T CA 0.027 62.100 62.100 -0.044 0.000 1.109 174 T CB 1.606 70.450 68.868 -0.039 0.000 0.932 174 T HN 1.645 nan 8.240 nan 0.000 0.518 175 A N 2.012 124.805 122.820 -0.044 0.000 2.594 175 A HA 0.761 5.081 4.320 -0.000 0.000 0.296 175 A C 0.983 178.548 177.584 -0.031 0.000 1.061 175 A CA -0.473 51.546 52.037 -0.030 0.000 0.689 175 A CB 0.794 19.780 19.000 -0.022 0.000 1.280 175 A HN 1.024 nan 8.150 nan 0.000 0.406 176 G N 0.143 108.931 108.800 -0.020 0.000 2.418 176 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.217 176 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.217 176 G C 0.410 175.303 174.900 -0.010 0.000 1.158 176 G CA 1.344 46.435 45.100 -0.016 0.000 0.771 176 G HN 0.837 nan 8.290 nan 0.000 0.545 177 E N 0.964 121.160 120.200 -0.006 0.000 2.424 177 E HA 0.535 4.885 4.350 -0.000 0.000 0.237 177 E C 0.616 177.221 176.600 0.008 0.000 1.381 177 E CA 0.015 56.417 56.400 0.003 0.000 1.587 177 E CB 0.039 29.742 29.700 0.005 0.000 1.398 177 E HN 0.392 nan 8.360 nan 0.000 0.439 178 A N 1.405 124.223 122.820 -0.002 0.000 2.282 178 A HA 0.264 4.584 4.320 -0.000 0.000 0.319 178 A C 0.811 178.424 177.584 0.048 0.000 1.121 178 A CA -0.524 51.516 52.037 0.004 0.000 0.836 178 A CB 0.634 19.586 19.000 -0.079 0.000 1.146 178 A HN 0.333 nan 8.150 nan 0.000 0.494 179 D N -0.453 120.034 120.400 0.145 0.000 2.346 179 D HA -0.030 4.610 4.640 -0.000 0.000 0.206 179 D C 0.173 176.614 176.300 0.235 0.000 1.001 179 D CA 0.710 54.813 54.000 0.173 0.000 0.871 179 D CB -0.069 40.828 40.800 0.161 0.000 0.943 179 D HN 0.695 nan 8.370 nan 0.000 0.518 180 H N -0.131 118.954 119.070 0.025 0.000 2.908 180 H HA 0.493 5.049 4.556 -0.000 0.000 0.350 180 H C -0.195 175.141 175.328 0.013 0.000 1.217 180 H CA -0.622 55.441 56.048 0.026 0.000 1.168 180 H CB 0.755 30.538 29.762 0.036 0.000 1.891 180 H HN -0.080 nan 8.280 nan 0.000 0.566 181 T N -1.850 112.697 114.554 -0.012 0.000 2.912 181 T HA 0.232 4.582 4.350 -0.000 0.000 0.280 181 T C 1.354 175.939 174.700 -0.192 0.000 0.989 181 T CA -0.543 61.486 62.100 -0.120 0.000 0.995 181 T CB 1.197 70.045 68.868 -0.033 0.000 1.077 181 T HN 0.489 nan 8.240 nan 0.000 0.531 182 L N 0.609 121.640 121.223 -0.321 0.000 2.137 182 L HA -0.106 4.234 4.340 -0.000 0.000 0.213 182 L C 1.760 178.436 176.870 -0.324 0.000 1.085 182 L CA 1.885 56.496 54.840 -0.381 0.000 0.760 182 L CB -1.249 40.465 42.059 -0.575 0.000 0.893 182 L HN 0.783 nan 8.230 nan 0.000 0.434 183 Y N -0.462 119.861 120.300 0.037 0.000 2.544 183 Y HA 0.082 4.632 4.550 -0.000 0.000 0.286 183 Y C 1.783 177.720 175.900 0.063 0.000 1.141 183 Y CA 0.354 58.482 58.100 0.046 0.000 1.299 183 Y CB -0.555 37.927 38.460 0.037 0.000 1.030 183 Y HN 0.427 nan 8.280 nan 0.000 0.543 184 Q N -0.711 119.199 119.800 0.183 0.000 2.201 184 Q HA 0.211 4.551 4.340 -0.000 0.000 0.236 184 Q C 0.210 176.361 176.000 0.251 0.000 0.857 184 Q CA -0.174 55.748 55.803 0.200 0.000 1.025 184 Q CB 0.805 29.677 28.738 0.223 0.000 1.124 184 Q HN 0.044 nan 8.270 nan 0.000 0.473 185 S N 0.009 115.819 115.700 0.182 0.000 2.664 185 S HA 0.557 5.027 4.470 -0.000 0.000 0.304 185 S C -0.630 174.013 174.600 0.071 0.000 1.099 185 S CA -0.588 57.716 58.200 0.174 0.000 1.003 185 S CB 1.174 64.457 63.200 0.138 0.000 1.092 185 S HN 0.092 nan 8.310 nan 0.000 0.525 189 G N 1.284 110.031 108.800 -0.088 0.000 2.542 189 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.235 189 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.235 189 G C -0.762 174.149 174.900 0.019 0.000 1.286 189 G CA -0.368 44.709 45.100 -0.038 0.000 0.904 189 G HN 1.034 nan 8.290 nan 0.000 0.577 190 R N -0.029 120.511 120.500 0.066 0.000 2.291 190 R HA 0.470 4.810 4.340 -0.000 0.000 0.333 190 R C -0.232 176.181 176.300 0.190 0.000 1.082 190 R CA -0.091 56.082 56.100 0.121 0.000 0.948 190 R CB 0.509 30.878 30.300 0.114 0.000 1.009 190 R HN 0.545 nan 8.270 nan 0.000 0.460 191 L N 1.646 123.000 121.223 0.219 0.000 2.388 191 L HA 0.699 5.039 4.340 -0.000 0.000 0.264 191 L C -1.339 175.690 176.870 0.266 0.000 0.998 191 L CA -0.432 54.576 54.840 0.280 0.000 0.817 191 L CB 2.196 44.426 42.059 0.286 0.000 1.338 191 L HN 0.680 nan 8.230 nan 0.000 0.414 192 A N 4.205 127.146 122.820 0.201 0.000 2.359 192 A HA 0.683 5.003 4.320 -0.000 0.000 0.303 192 A C -1.795 175.841 177.584 0.086 0.000 1.066 192 A CA -0.444 51.656 52.037 0.105 0.000 0.730 192 A CB 1.331 20.364 19.000 0.056 0.000 1.211 192 A HN 0.693 nan 8.150 nan 0.000 0.439 193 L N 4.084 125.331 121.223 0.040 0.000 2.282 193 L HA 0.756 5.096 4.340 -0.000 0.000 0.288 193 L C -0.510 176.354 176.870 -0.010 0.000 1.033 193 L CA -0.024 54.833 54.840 0.029 0.000 0.807 193 L CB 1.425 43.495 42.059 0.019 0.000 1.209 193 L HN 0.506 nan 8.230 nan 0.000 0.423 197 A N -0.354 122.462 122.820 -0.008 0.000 2.547 197 A HA 0.382 4.702 4.320 -0.000 0.000 0.233 197 A C 1.343 178.925 177.584 -0.004 0.000 1.067 197 A CA 1.225 53.260 52.037 -0.005 0.000 0.763 197 A CB 0.093 19.090 19.000 -0.005 0.000 1.007 197 A HN 1.058 nan 8.150 nan 0.000 0.506 198 E N 0.958 121.156 120.200 -0.002 0.000 2.209 198 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 198 E C 1.528 178.126 176.600 -0.004 0.000 0.993 198 E CA 1.666 58.065 56.400 -0.002 0.000 0.819 198 E CB -0.160 29.540 29.700 -0.001 0.000 0.745 198 E HN 0.812 nan 8.360 nan 0.000 0.477 199 G N 0.357 109.155 108.800 -0.004 0.000 2.763 199 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.205 199 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.205 199 G C 1.202 176.099 174.900 -0.005 0.000 1.137 199 G CA 0.341 45.439 45.100 -0.004 0.000 0.839 199 G HN 0.367 nan 8.290 nan 0.000 0.596 200 E N 0.477 120.674 120.200 -0.005 0.000 2.285 200 E HA 0.311 4.661 4.350 -0.000 0.000 0.194 200 E C 1.382 177.979 176.600 -0.006 0.000 0.997 200 E CA 0.303 56.699 56.400 -0.005 0.000 0.845 200 E CB -0.011 29.686 29.700 -0.006 0.000 0.782 200 E HN 0.522 nan 8.360 nan 0.000 0.491 204 R N 0.795 121.296 120.500 0.001 0.000 2.134 204 R HA -0.221 4.119 4.340 -0.000 0.000 0.248 204 R C 1.759 178.077 176.300 0.029 0.000 1.143 204 R CA 2.115 58.222 56.100 0.011 0.000 0.957 204 R CB -0.214 30.093 30.300 0.011 0.000 0.867 204 R HN 0.495 nan 8.270 nan 0.000 0.441 205 L N 0.497 121.734 121.223 0.024 0.000 2.042 205 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 205 L C 2.121 179.031 176.870 0.067 0.000 1.076 205 L CA 2.119 56.988 54.840 0.048 0.000 0.749 205 L CB -0.788 41.256 42.059 -0.025 0.000 0.893 205 L HN 0.190 nan 8.230 nan 0.000 0.432 206 T N -0.115 114.436 114.554 -0.006 0.000 2.708 206 T HA -0.228 4.122 4.350 -0.000 0.000 0.266 206 T C 1.797 176.519 174.700 0.037 0.000 1.037 206 T CA 1.758 63.850 62.100 -0.013 0.000 1.146 206 T CB -0.280 68.570 68.868 -0.030 0.000 0.865 206 T HN 0.520 nan 8.240 nan 0.000 0.435 207 R N 1.305 121.821 120.500 0.028 0.000 2.235 207 R HA 0.099 4.439 4.340 -0.000 0.000 0.213 207 R C 1.787 178.101 176.300 0.023 0.000 1.059 207 R CA 1.256 57.366 56.100 0.016 0.000 0.997 207 R CB -0.191 30.112 30.300 0.004 0.000 0.884 207 R HN 0.373 nan 8.270 nan 0.000 0.462 208 E N -0.149 120.091 120.200 0.067 0.000 2.299 208 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 208 E C 0.630 177.207 176.600 -0.037 0.000 0.998 208 E CA 0.494 56.911 56.400 0.027 0.000 0.851 208 E CB 0.196 29.923 29.700 0.046 0.000 0.795 208 E HN 0.541 nan 8.360 nan 0.000 0.492 209 H N -1.149 117.885 119.070 -0.060 0.000 2.533 209 H HA 0.134 4.690 4.556 -0.000 0.000 0.271 209 H C -0.237 175.025 175.328 -0.111 0.000 1.000 209 H CA -0.309 55.694 56.048 -0.074 0.000 1.149 209 H CB -0.079 29.647 29.762 -0.059 0.000 1.375 209 H HN 0.037 nan 8.280 nan 0.000 0.582 210 C N 0.794 120.063 119.300 -0.052 0.000 2.401 210 C HA 0.075 4.535 4.460 -0.000 0.000 0.365 210 C C 1.572 176.411 174.990 -0.251 0.000 1.250 210 C CA -0.779 58.155 59.018 -0.141 0.000 2.131 210 C CB 1.221 28.903 27.740 -0.097 0.000 2.445 210 C HN 0.587 nan 8.230 nan 0.000 0.550 211 D N 0.670 120.786 120.400 -0.473 0.000 2.149 211 D HA -0.039 4.601 4.640 -0.000 0.000 0.201 211 D C 0.707 176.727 176.300 -0.466 0.000 0.972 211 D CA 1.329 54.900 54.000 -0.715 0.000 0.835 211 D CB 0.423 40.200 40.800 -1.705 0.000 0.966 211 D HN 0.748 nan 8.370 nan 0.000 0.476 212 E N -0.229 119.779 120.200 -0.321 0.000 2.393 212 E HA 0.476 4.826 4.350 -0.000 0.000 0.273 212 E C -1.523 175.105 176.600 0.047 0.000 0.918 212 E CA -0.587 55.841 56.400 0.047 0.000 0.773 212 E CB 1.879 31.817 29.700 0.397 0.000 1.275 212 E HN -0.128 nan 8.360 nan 0.000 0.451 213 L N 4.532 125.815 121.223 0.101 0.000 2.381 213 L HA 0.574 4.914 4.340 -0.000 0.000 0.274 213 L C -0.283 176.499 176.870 -0.146 0.000 0.988 213 L CA -0.918 53.923 54.840 0.002 0.000 0.824 213 L CB 1.516 43.581 42.059 0.010 0.000 1.263 213 L HN 0.556 nan 8.230 nan 0.000 0.410 214 I N 0.309 120.773 120.570 -0.177 0.000 2.740 214 I HA 0.803 4.973 4.170 -0.000 0.000 0.303 214 I C -0.211 175.795 176.117 -0.184 0.000 1.044 214 I CA -0.514 60.605 61.300 -0.302 0.000 1.064 214 I CB 2.356 40.208 38.000 -0.247 0.000 1.249 214 I HN 0.591 nan 8.210 nan 0.000 0.433 215 S N 4.568 120.154 115.700 -0.189 0.000 2.536 215 S HA 0.702 5.172 4.470 -0.000 0.000 0.298 215 S C -0.699 173.824 174.600 -0.129 0.000 1.083 215 S CA -0.789 57.341 58.200 -0.117 0.000 0.995 215 S CB 1.723 64.876 63.200 -0.078 0.000 1.058 215 S HN 0.620 nan 8.310 nan 0.000 0.488 216 I N 3.816 124.329 120.570 -0.096 0.000 2.342 216 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 216 I C -1.303 174.789 176.117 -0.041 0.000 1.010 216 I CA -1.809 59.432 61.300 -0.098 0.000 1.308 216 I CB 0.873 38.834 38.000 -0.064 0.000 1.400 216 I HN 0.659 nan 8.210 nan 0.000 0.488 220 G N 0.293 109.101 108.800 0.015 0.000 2.350 220 G HA2 0.472 4.432 3.960 -0.000 0.000 0.274 220 G HA3 0.472 4.432 3.960 -0.000 0.000 0.274 220 G C 0.329 175.235 174.900 0.010 0.000 1.621 220 G CA 0.211 45.318 45.100 0.011 0.000 0.935 220 G HN 1.582 nan 8.290 nan 0.000 0.694 221 S N -0.319 115.386 115.700 0.009 0.000 2.603 221 S HA 0.090 4.560 4.470 -0.000 0.000 0.229 221 S C 1.824 176.427 174.600 0.006 0.000 0.972 221 S CA 1.498 59.702 58.200 0.008 0.000 0.935 221 S CB 0.101 63.305 63.200 0.007 0.000 0.769 221 S HN 1.751 nan 8.310 nan 0.000 0.536 222 V N -3.023 116.894 119.914 0.006 0.000 3.604 222 V HA 0.305 4.425 4.120 -0.000 0.000 0.277 222 V C 0.473 176.570 176.094 0.004 0.000 1.399 222 V CA -0.463 61.840 62.300 0.004 0.000 1.034 222 V CB -0.579 31.246 31.823 0.003 0.000 0.824 222 V HN 0.267 nan 8.190 nan 0.000 0.439 223 S N 2.967 118.671 115.700 0.006 0.000 2.537 223 S HA 0.476 4.946 4.470 -0.000 0.000 0.286 223 S C 0.419 175.023 174.600 0.006 0.000 1.299 223 S CA 0.645 58.849 58.200 0.007 0.000 1.067 223 S CB 0.562 63.769 63.200 0.010 0.000 0.864 223 S HN 1.010 nan 8.310 nan 0.000 0.494 224 S N 2.482 118.185 115.700 0.005 0.000 2.697 224 S HA 0.829 5.299 4.470 -0.000 0.000 0.289 224 S C -1.422 173.181 174.600 0.004 0.000 1.149 224 S CA -0.908 57.294 58.200 0.003 0.000 0.850 224 S CB 1.044 64.245 63.200 0.001 0.000 1.151 224 S HN 0.370 nan 8.310 nan 0.000 0.491 225 L N 2.539 123.764 121.223 0.003 0.000 2.408 225 L HA 0.516 4.856 4.340 -0.000 0.000 0.268 225 L C 0.036 176.909 176.870 0.005 0.000 0.986 225 L CA -0.492 54.351 54.840 0.005 0.000 0.820 225 L CB 1.946 44.010 42.059 0.007 0.000 1.303 225 L HN 1.006 nan 8.230 nan 0.000 0.411 226 N N 2.144 120.848 118.700 0.007 0.000 2.381 226 N HA -0.044 4.696 4.740 -0.000 0.000 0.241 226 N C 0.879 176.397 175.510 0.012 0.000 1.279 226 N CA 0.310 53.365 53.050 0.009 0.000 0.896 226 N CB 1.301 39.795 38.487 0.012 0.000 1.118 226 N HN 0.555 nan 8.380 nan 0.000 0.438 227 V N 2.680 122.603 119.914 0.015 0.000 2.307 227 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 227 V C 2.510 178.616 176.094 0.020 0.000 1.045 227 V CA 2.731 65.040 62.300 0.015 0.000 1.024 227 V CB -0.856 30.975 31.823 0.014 0.000 0.651 227 V HN 0.907 nan 8.190 nan 0.000 0.449 228 S N -1.108 114.610 115.700 0.030 0.000 2.474 228 S HA -0.085 4.385 4.470 -0.000 0.000 0.235 228 S C 1.715 176.332 174.600 0.028 0.000 0.997 228 S CA 1.567 59.786 58.200 0.031 0.000 0.949 228 S CB 0.018 63.243 63.200 0.043 0.000 0.766 228 S HN 0.416 nan 8.310 nan 0.000 0.517 229 V N 1.558 121.487 119.914 0.025 0.000 2.599 229 V HA 0.151 4.271 4.120 -0.000 0.000 0.245 229 V C 3.074 179.184 176.094 0.027 0.000 1.046 229 V CA 1.134 63.446 62.300 0.020 0.000 1.065 229 V CB -1.162 30.669 31.823 0.014 0.000 0.703 229 V HN 0.622 nan 8.190 nan 0.000 0.464 230 A N 0.134 122.968 122.820 0.022 0.000 1.877 230 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 230 A C 2.397 179.998 177.584 0.029 0.000 1.186 230 A CA 2.586 54.634 52.037 0.019 0.000 0.620 230 A CB -1.059 17.945 19.000 0.007 0.000 0.822 230 A HN 0.460 nan 8.150 nan 0.000 0.443 231 T N -0.128 114.443 114.554 0.028 0.000 2.635 231 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 231 T C 1.976 176.723 174.700 0.078 0.000 1.040 231 T CA 1.813 63.933 62.100 0.033 0.000 1.156 231 T CB -0.830 68.050 68.868 0.019 0.000 0.863 231 T HN 0.618 nan 8.240 nan 0.000 0.430 232 G N 1.208 110.066 108.800 0.096 0.000 2.459 232 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 232 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 232 G C 1.554 176.595 174.900 0.236 0.000 1.183 232 G CA 0.765 45.973 45.100 0.180 0.000 0.776 232 G HN 0.513 nan 8.290 nan 0.000 0.552 233 I N 0.213 120.863 120.570 0.133 0.000 2.264 233 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 233 I C 2.806 179.015 176.117 0.154 0.000 1.111 233 I CA 0.736 62.119 61.300 0.139 0.000 1.382 233 I CB -0.246 37.804 38.000 0.084 0.000 1.060 233 I HN 0.226 nan 8.210 nan 0.000 0.418 234 C N -0.196 119.167 119.300 0.105 0.000 2.476 234 C HA -0.081 4.379 4.460 -0.000 0.000 0.278 234 C C 2.614 177.679 174.990 0.126 0.000 1.274 234 C CA 0.091 59.154 59.018 0.075 0.000 1.713 234 C CB -0.753 27.005 27.740 0.031 0.000 2.039 234 C HN 0.407 nan 8.230 nan 0.000 0.484 235 L N 0.100 121.406 121.223 0.138 0.000 2.012 235 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 235 L C 2.057 178.975 176.870 0.079 0.000 1.073 235 L CA 1.982 56.887 54.840 0.107 0.000 0.748 235 L CB -1.330 40.754 42.059 0.041 0.000 0.891 235 L HN 0.252 nan 8.230 nan 0.000 0.431 236 F N -0.429 119.586 119.950 0.109 0.000 2.407 236 F HA -0.118 4.409 4.527 0.000 0.000 0.299 236 F C 2.437 178.303 175.800 0.109 0.000 1.097 236 F CA 0.892 58.955 58.000 0.105 0.000 1.422 236 F CB -0.318 38.728 39.000 0.076 0.000 1.067 236 F HN 0.155 nan 8.300 nan 0.000 0.539 237 E N 0.938 121.286 120.200 0.246 0.000 2.077 237 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 237 E C 2.187 178.860 176.600 0.122 0.000 0.989 237 E CA 1.445 57.974 56.400 0.214 0.000 0.800 237 E CB -0.458 29.364 29.700 0.204 0.000 0.746 237 E HN 0.224 nan 8.360 nan 0.000 0.452 238 A N 0.227 123.105 122.820 0.097 0.000 1.858 238 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 238 A C 2.569 180.095 177.584 -0.097 0.000 1.190 238 A CA 1.747 53.795 52.037 0.019 0.000 0.617 238 A CB -0.976 18.113 19.000 0.147 0.000 0.827 238 A HN 0.184 nan 8.150 nan 0.000 0.443 239 V N 0.392 120.250 119.914 -0.095 0.000 2.380 239 V HA -0.315 3.805 4.120 -0.000 0.000 0.251 239 V C 2.692 178.742 176.094 -0.075 0.000 1.063 239 V CA 2.470 64.671 62.300 -0.164 0.000 1.055 239 V CB -0.872 30.772 31.823 -0.299 0.000 0.657 239 V HN 0.659 nan 8.190 nan 0.000 0.455 240 R N -0.246 120.258 120.500 0.006 0.000 2.062 240 R HA -0.190 4.150 4.340 -0.000 0.000 0.231 240 R C 2.354 178.651 176.300 -0.006 0.000 1.136 240 R CA 1.958 58.077 56.100 0.032 0.000 0.948 240 R CB -0.247 30.103 30.300 0.083 0.000 0.845 240 R HN 0.556 nan 8.270 nan 0.000 0.430 241 Q N -0.306 119.487 119.800 -0.013 0.000 2.291 241 Q HA -0.075 4.265 4.340 -0.000 0.000 0.205 241 Q C 1.612 177.566 176.000 -0.076 0.000 0.970 241 Q CA 1.055 56.839 55.803 -0.032 0.000 0.876 241 Q CB 0.207 28.932 28.738 -0.022 0.000 0.935 241 Q HN 0.321 nan 8.270 nan 0.000 0.455 242 R N 0.170 120.596 120.500 -0.123 0.000 2.310 242 R HA 0.070 4.410 4.340 -0.000 0.000 0.202 242 R C 0.644 176.873 176.300 -0.117 0.000 0.933 242 R CA 0.133 56.134 56.100 -0.165 0.000 1.054 242 R CB 0.420 30.537 30.300 -0.304 0.000 0.985 242 R HN 0.094 nan 8.270 nan 0.000 0.489 243 S N 0.000 115.654 115.700 -0.077 0.000 2.498 243 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 243 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 243 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 243 S HN 0.000 nan 8.310 nan 0.000 0.517