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 1bfp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKGEELFTG VVPILVELDG DVNGHKFSVS GEGEGDATYG KLTLKFICTT DATA SEQUENCE GKLPVPWPTL VTTFXXXVQC FSRYPDHMKR HDFFKSAMPE GYVQERTIFF DATA SEQUENCE KDDGNYKTRA EVKFEGDTLV NRIELKGIDF KEDGNILGHK LEYNFNSHNV DATA SEQUENCE YIMADKQKNG IKVNFKIRHN IEDGSVQLAD HYQQNTPIGD GPVLLPDNHY DATA SEQUENCE LSTQSALSKD PNEKRDHMVL LEFVTAAGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 S N 0.209 115.893 115.700 -0.026 0.000 2.582 2 S HA 0.707 5.176 4.470 -0.002 0.000 0.296 2 S C 0.860 175.450 174.600 -0.017 0.000 1.118 2 S CA 1.071 59.254 58.200 -0.029 0.000 0.947 2 S CB 1.207 64.385 63.200 -0.037 0.000 1.131 2 S HN 2.160 nan 8.310 nan 0.000 0.453 3 K N 2.851 123.239 120.400 -0.021 0.000 1.987 3 K HA -0.014 4.304 4.320 -0.002 0.000 0.216 3 K C 2.015 178.620 176.600 0.008 0.000 1.051 3 K CA 2.292 58.571 56.287 -0.014 0.000 0.942 3 K CB -1.558 nan 32.500 nan 0.000 0.722 3 K HN 1.133 nan 8.250 nan 0.000 0.444 4 G N -0.209 108.622 108.800 0.052 0.000 2.683 4 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.213 4 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.213 4 G C 1.559 176.620 174.900 0.268 0.000 1.142 4 G CA 0.801 46.004 45.100 0.173 0.000 0.793 4 G HN 0.703 nan 8.290 nan 0.000 0.534 5 E N 0.641 120.925 120.200 0.140 0.000 2.086 5 E HA -0.214 4.135 4.350 -0.002 0.000 0.200 5 E C 2.691 179.383 176.600 0.152 0.000 1.012 5 E CA 1.793 58.276 56.400 0.138 0.000 0.812 5 E CB 0.058 29.780 29.700 0.036 0.000 0.743 5 E HN 0.549 nan 8.360 nan 0.000 0.453 6 E N -0.121 120.114 120.200 0.059 0.000 2.265 6 E HA -0.174 4.175 4.350 -0.002 0.000 0.196 6 E C 1.951 178.522 176.600 -0.049 0.000 0.996 6 E CA 0.842 57.245 56.400 0.005 0.000 0.832 6 E CB -0.564 29.116 29.700 -0.032 0.000 0.756 6 E HN 0.216 nan 8.360 nan 0.000 0.491 7 L N -0.861 120.298 121.223 -0.108 0.000 2.291 7 L HA 0.247 4.586 4.340 -0.002 0.000 0.214 7 L C 1.275 177.855 176.870 -0.484 0.000 1.120 7 L CA 1.108 55.698 54.840 -0.417 0.000 0.799 7 L CB -0.657 40.978 42.059 -0.706 0.000 0.925 7 L HN 0.282 nan 8.230 nan 0.000 0.446 8 F N -2.161 117.820 119.950 0.052 0.000 2.750 8 F HA 0.170 4.696 4.527 -0.002 0.000 0.297 8 F C 1.976 177.837 175.800 0.102 0.000 1.138 8 F CA -0.052 58.009 58.000 0.103 0.000 1.346 8 F CB -0.542 38.483 39.000 0.042 0.000 0.965 8 F HN -0.185 nan 8.300 nan 0.000 0.514 9 T N -0.443 114.206 114.554 0.157 0.000 2.904 9 T HA 0.078 4.427 4.350 -0.002 0.000 0.267 9 T C 1.353 176.136 174.700 0.137 0.000 1.059 9 T CA 1.376 63.550 62.100 0.123 0.000 1.137 9 T CB -0.181 68.724 68.868 0.062 0.000 0.879 9 T HN 0.454 nan 8.240 nan 0.000 0.467 10 G N -0.224 108.656 108.800 0.134 0.000 3.107 10 G HA2 0.520 4.479 3.960 -0.002 0.000 0.232 10 G HA3 0.520 4.479 3.960 -0.002 0.000 0.232 10 G C -1.046 173.963 174.900 0.182 0.000 1.339 10 G CA -0.487 44.696 45.100 0.138 0.000 1.033 10 G HN 0.104 nan 8.290 nan 0.000 0.567 11 V N 0.705 120.701 119.914 0.135 0.000 2.427 11 V HA 0.296 4.415 4.120 -0.002 0.000 0.268 11 V C 0.011 176.178 176.094 0.121 0.000 1.046 11 V CA -0.258 62.112 62.300 0.117 0.000 0.970 11 V CB 0.809 32.664 31.823 0.053 0.000 1.001 11 V HN 0.347 nan 8.190 nan 0.000 0.476 12 V N 8.820 128.845 119.914 0.186 0.000 2.427 12 V HA 0.383 4.502 4.120 -0.002 0.000 0.286 12 V C -2.115 174.035 176.094 0.093 0.000 1.034 12 V CA -1.931 60.505 62.300 0.227 0.000 0.893 12 V CB 1.870 33.992 31.823 0.499 0.000 0.982 12 V HN 0.724 nan 8.190 nan 0.000 0.452 13 P HA 0.429 nan 4.420 nan 0.000 0.275 13 P C -0.862 176.438 177.300 -0.001 0.000 1.228 13 P CA -0.047 63.056 63.100 0.005 0.000 0.786 13 P CB 0.784 32.492 31.700 0.014 0.000 0.927 14 I N 2.178 122.708 120.570 -0.066 0.000 2.608 14 I HA 0.445 4.614 4.170 -0.002 0.000 0.295 14 I C -0.288 175.789 176.117 -0.067 0.000 1.049 14 I CA -0.897 60.367 61.300 -0.060 0.000 1.063 14 I CB 2.176 40.108 38.000 -0.112 0.000 1.248 14 I HN 0.105 nan 8.210 nan 0.000 0.424 15 L N 6.288 127.489 121.223 -0.037 0.000 2.406 15 L HA 0.641 4.980 4.340 -0.002 0.000 0.272 15 L C -1.399 175.472 176.870 0.001 0.000 0.980 15 L CA -0.676 54.146 54.840 -0.031 0.000 0.831 15 L CB 2.021 44.070 42.059 -0.017 0.000 1.253 15 L HN 0.322 nan 8.230 nan 0.000 0.406 16 V N 4.036 123.956 119.914 0.010 0.000 2.495 16 V HA 0.533 4.652 4.120 -0.002 0.000 0.298 16 V C -0.661 175.482 176.094 0.081 0.000 1.031 16 V CA -0.686 61.663 62.300 0.081 0.000 0.871 16 V CB 2.075 34.004 31.823 0.176 0.000 0.988 16 V HN 0.623 nan 8.190 nan 0.000 0.432 17 E N 4.657 124.913 120.200 0.094 0.000 2.241 17 E HA 0.529 4.878 4.350 -0.002 0.000 0.263 17 E C -1.250 175.412 176.600 0.104 0.000 0.882 17 E CA -0.457 55.993 56.400 0.083 0.000 0.769 17 E CB 3.053 32.783 29.700 0.050 0.000 1.185 17 E HN 0.611 nan 8.360 nan 0.000 0.415 18 L N 2.046 123.340 121.223 0.119 0.000 2.386 18 L HA 0.569 4.908 4.340 -0.002 0.000 0.271 18 L C -1.231 175.627 176.870 -0.020 0.000 0.993 18 L CA -0.466 54.435 54.840 0.102 0.000 0.819 18 L CB 1.757 43.974 42.059 0.264 0.000 1.294 18 L HN 0.185 nan 8.230 nan 0.000 0.414 19 D N 3.864 124.203 120.400 -0.102 0.000 2.481 19 D HA 0.588 5.227 4.640 -0.002 0.000 0.246 19 D C -0.541 175.544 176.300 -0.357 0.000 1.109 19 D CA -0.055 53.817 54.000 -0.214 0.000 0.845 19 D CB 2.164 42.886 40.800 -0.130 0.000 1.160 19 D HN 0.790 nan 8.370 nan 0.000 0.534 20 G N 0.815 109.174 108.800 -0.735 0.000 2.519 20 G HA2 0.493 4.452 3.960 -0.002 0.000 0.307 20 G HA3 0.493 4.452 3.960 -0.002 0.000 0.307 20 G C -1.375 173.064 174.900 -0.768 0.000 1.266 20 G CA -0.460 44.081 45.100 -0.932 0.000 0.970 20 G HN 0.254 nan 8.290 nan 0.000 0.481 21 D N 0.138 120.352 120.400 -0.311 0.000 2.736 21 D HA 0.431 5.070 4.640 -0.002 0.000 0.243 21 D C -1.197 175.171 176.300 0.113 0.000 1.304 21 D CA -0.298 53.679 54.000 -0.038 0.000 0.934 21 D CB 1.954 42.730 40.800 -0.040 0.000 1.382 21 D HN 0.199 nan 8.370 nan 0.000 0.571 22 V N 4.835 124.907 119.914 0.264 0.000 2.380 22 V HA 0.339 4.458 4.120 -0.002 0.000 0.286 22 V C 0.064 176.321 176.094 0.270 0.000 1.015 22 V CA -0.832 61.604 62.300 0.226 0.000 0.834 22 V CB 1.074 32.953 31.823 0.094 0.000 1.009 22 V HN 0.693 nan 8.190 nan 0.000 0.428 23 N N 4.087 122.940 118.700 0.256 0.000 2.735 23 N HA -0.205 4.534 4.740 -0.002 0.000 0.248 23 N C 1.167 176.755 175.510 0.131 0.000 1.083 23 N CA 1.849 55.038 53.050 0.232 0.000 0.703 23 N CB -1.092 37.572 38.487 0.295 0.000 1.005 23 N HN 1.457 nan 8.380 nan 0.000 0.550 24 G N -2.129 106.707 108.800 0.060 0.000 2.176 24 G HA2 -0.348 3.610 3.960 -0.002 0.000 0.253 24 G HA3 -0.348 3.610 3.960 -0.002 0.000 0.253 24 G C -0.153 174.648 174.900 -0.165 0.000 0.979 24 G CA 0.423 45.484 45.100 -0.066 0.000 0.641 24 G HN 0.704 nan 8.290 nan 0.000 0.530 25 H N 1.130 120.245 119.070 0.075 0.000 2.782 25 H HA 0.563 5.118 4.556 -0.002 0.000 0.285 25 H C 0.471 175.926 175.328 0.212 0.000 1.093 25 H CA 0.270 56.379 56.048 0.103 0.000 1.410 25 H CB 0.755 30.546 29.762 0.049 0.000 1.439 25 H HN 0.245 nan 8.280 nan 0.000 0.469 26 K N 3.923 124.459 120.400 0.228 0.000 2.138 26 K HA 0.483 4.802 4.320 -0.002 0.000 0.263 26 K C -0.977 175.796 176.600 0.288 0.000 0.965 26 K CA -0.633 55.748 56.287 0.156 0.000 0.868 26 K CB 1.245 33.760 32.500 0.024 0.000 1.083 26 K HN 0.511 nan 8.250 nan 0.000 0.443 27 F N -2.289 117.653 119.950 -0.014 0.000 2.741 27 F HA 0.635 5.161 4.527 -0.002 0.000 0.313 27 F C -1.081 174.717 175.800 -0.004 0.000 1.153 27 F CA -1.042 56.949 58.000 -0.015 0.000 0.931 27 F CB 1.525 40.496 39.000 -0.049 0.000 1.335 27 F HN 0.236 nan 8.300 nan 0.000 0.460 28 S N 0.767 116.539 115.700 0.121 0.000 2.540 28 S HA 0.795 5.263 4.470 -0.002 0.000 0.275 28 S C -1.474 173.236 174.600 0.184 0.000 1.123 28 S CA -0.743 57.486 58.200 0.049 0.000 0.907 28 S CB 2.155 65.370 63.200 0.025 0.000 1.081 28 S HN 0.642 nan 8.310 nan 0.000 0.476 29 V N 1.677 121.705 119.914 0.190 0.000 2.656 29 V HA 0.726 4.845 4.120 -0.002 0.000 0.307 29 V C -0.213 175.984 176.094 0.171 0.000 1.051 29 V CA -0.624 61.829 62.300 0.254 0.000 0.893 29 V CB 2.007 34.056 31.823 0.377 0.000 0.999 29 V HN 0.764 nan 8.190 nan 0.000 0.426 30 S N 1.651 117.450 115.700 0.165 0.000 2.500 30 S HA 0.875 5.344 4.470 -0.002 0.000 0.301 30 S C -0.050 174.596 174.600 0.077 0.000 1.092 30 S CA -0.159 58.100 58.200 0.099 0.000 1.030 30 S CB 1.598 64.835 63.200 0.062 0.000 1.031 30 S HN 1.223 nan 8.310 nan 0.000 0.483 31 G N 2.349 111.154 108.800 0.008 0.000 2.620 31 G HA2 0.677 4.636 3.960 -0.002 0.000 0.301 31 G HA3 0.677 4.636 3.960 -0.002 0.000 0.301 31 G C -1.710 173.056 174.900 -0.222 0.000 1.347 31 G CA -0.606 44.367 45.100 -0.211 0.000 0.971 31 G HN 0.606 nan 8.290 nan 0.000 0.488 32 E N -0.420 119.591 120.200 -0.316 0.000 2.317 32 E HA 0.737 5.086 4.350 -0.002 0.000 0.270 32 E C 0.009 176.434 176.600 -0.292 0.000 0.885 32 E CA -0.746 55.513 56.400 -0.234 0.000 0.760 32 E CB 2.781 32.380 29.700 -0.169 0.000 1.227 32 E HN 0.945 nan 8.360 nan 0.000 0.434 33 G N 1.181 109.845 108.800 -0.228 0.000 2.399 33 G HA2 0.279 4.237 3.960 -0.002 0.000 0.256 33 G HA3 0.279 4.237 3.960 -0.002 0.000 0.256 33 G C -1.650 173.125 174.900 -0.208 0.000 1.236 33 G CA -0.716 44.245 45.100 -0.232 0.000 0.914 33 G HN 0.522 nan 8.290 nan 0.000 0.482 34 E N -1.268 118.785 120.200 -0.246 0.000 2.449 34 E HA 0.645 4.993 4.350 -0.002 0.000 0.278 34 E C -0.551 175.785 176.600 -0.439 0.000 0.992 34 E CA -1.053 55.183 56.400 -0.273 0.000 0.807 34 E CB 2.255 31.853 29.700 -0.170 0.000 1.350 34 E HN 1.153 nan 8.360 nan 0.000 0.462 35 G N 0.111 108.545 108.800 -0.610 0.000 2.571 35 G HA2 0.478 4.436 3.960 -0.002 0.000 0.304 35 G HA3 0.478 4.436 3.960 -0.002 0.000 0.304 35 G C -1.641 173.152 174.900 -0.180 0.000 1.314 35 G CA -0.415 44.166 45.100 -0.865 0.000 0.975 35 G HN 0.401 nan 8.290 nan 0.000 0.485 36 D N 0.944 121.388 120.400 0.073 0.000 2.330 36 D HA 0.440 5.078 4.640 -0.002 0.000 0.249 36 D C 1.098 177.616 176.300 0.363 0.000 1.306 36 D CA -0.064 54.108 54.000 0.285 0.000 0.956 36 D CB 1.336 42.286 40.800 0.250 0.000 1.261 36 D HN 0.398 nan 8.370 nan 0.000 0.544 37 A N 2.104 125.196 122.820 0.453 0.000 2.070 37 A HA -0.114 4.205 4.320 -0.002 0.000 0.220 37 A C 1.945 179.616 177.584 0.145 0.000 1.159 37 A CA 1.540 53.764 52.037 0.312 0.000 0.656 37 A CB -0.269 18.879 19.000 0.246 0.000 0.800 37 A HN 0.524 nan 8.150 nan 0.000 0.453 38 T N -1.126 113.487 114.554 0.098 0.000 2.746 38 T HA -0.156 4.192 4.350 -0.002 0.000 0.267 38 T C 1.143 175.519 174.700 -0.541 0.000 1.039 38 T CA 1.848 63.811 62.100 -0.228 0.000 1.142 38 T CB -0.400 68.290 68.868 -0.296 0.000 0.866 38 T HN 0.692 nan 8.240 nan 0.000 0.444 39 Y N 0.060 120.445 120.300 0.141 0.000 2.458 39 Y HA 0.446 4.995 4.550 -0.002 0.000 0.256 39 Y C 1.765 177.787 175.900 0.204 0.000 1.159 39 Y CA -0.503 57.693 58.100 0.160 0.000 1.261 39 Y CB -0.091 38.476 38.460 0.179 0.000 1.119 39 Y HN 0.248 nan 8.280 nan 0.000 0.524 40 G N 1.414 110.345 108.800 0.219 0.000 2.258 40 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.274 40 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.274 40 G C 0.209 175.214 174.900 0.176 0.000 1.021 40 G CA 0.487 45.704 45.100 0.195 0.000 0.798 40 G HN 0.385 nan 8.290 nan 0.000 0.507 41 K N -0.519 119.964 120.400 0.140 0.000 2.123 41 K HA 0.810 5.128 4.320 -0.002 0.000 0.259 41 K C -0.194 176.274 176.600 -0.219 0.000 0.960 41 K CA -0.845 55.344 56.287 -0.163 0.000 0.872 41 K CB 0.682 33.154 32.500 -0.046 0.000 1.079 41 K HN 0.163 nan 8.250 nan 0.000 0.440 42 L N 2.244 123.244 121.223 -0.372 0.000 2.455 42 L HA 0.388 4.727 4.340 -0.002 0.000 0.264 42 L C -1.201 175.478 176.870 -0.318 0.000 0.968 42 L CA -0.686 53.958 54.840 -0.328 0.000 0.827 42 L CB 2.736 44.652 42.059 -0.239 0.000 1.317 42 L HN 0.705 nan 8.230 nan 0.000 0.407 43 T N 4.184 118.569 114.554 -0.282 0.000 2.937 43 T HA 0.635 4.984 4.350 -0.002 0.000 0.297 43 T C -0.927 173.616 174.700 -0.262 0.000 0.991 43 T CA -0.492 61.464 62.100 -0.240 0.000 0.990 43 T CB 1.594 70.340 68.868 -0.203 0.000 0.991 43 T HN 0.129 nan 8.240 nan 0.000 0.440 44 L N 2.582 123.635 121.223 -0.284 0.000 2.409 44 L HA 0.660 4.999 4.340 -0.002 0.000 0.262 44 L C -0.426 176.094 176.870 -0.583 0.000 0.992 44 L CA -0.852 53.702 54.840 -0.477 0.000 0.817 44 L CB 2.519 44.238 42.059 -0.568 0.000 1.350 44 L HN 0.618 nan 8.230 nan 0.000 0.411 45 K N 2.038 121.993 120.400 -0.741 0.000 2.507 45 K HA 0.635 4.954 4.320 -0.002 0.000 0.252 45 K C -1.763 174.382 176.600 -0.757 0.000 0.943 45 K CA -0.336 55.607 56.287 -0.574 0.000 0.808 45 K CB 1.437 33.762 32.500 -0.291 0.000 1.142 45 K HN 0.267 nan 8.250 nan 0.000 0.426 46 F N 4.352 124.183 119.950 -0.199 0.000 2.480 46 F HA 0.531 5.057 4.527 -0.002 0.000 0.329 46 F C -0.041 175.735 175.800 -0.039 0.000 1.091 46 F CA -1.135 56.751 58.000 -0.190 0.000 0.972 46 F CB 1.272 40.091 39.000 -0.302 0.000 1.150 46 F HN 0.166 nan 8.300 nan 0.000 0.467 47 I N 1.943 122.695 120.570 0.304 0.000 2.498 47 I HA 0.158 4.327 4.170 -0.002 0.000 0.290 47 I C -0.657 175.725 176.117 0.442 0.000 1.032 47 I CA -1.308 60.196 61.300 0.341 0.000 1.073 47 I CB 1.478 39.574 38.000 0.161 0.000 1.251 47 I HN 0.621 nan 8.210 nan 0.000 0.426 48 C N 6.209 125.820 119.300 0.518 0.000 2.322 48 C HA 0.282 4.741 4.460 -0.002 0.000 0.343 48 C C 1.880 177.006 174.990 0.227 0.000 1.190 48 C CA 0.056 59.280 59.018 0.344 0.000 1.704 48 C CB -1.083 26.789 27.740 0.220 0.000 2.293 48 C HN 0.986 nan 8.230 nan 0.000 0.523 49 T N 0.934 115.599 114.554 0.185 0.000 2.995 49 T HA -0.124 4.225 4.350 -0.002 0.000 0.269 49 T C 1.372 176.135 174.700 0.105 0.000 1.091 49 T CA 1.662 63.837 62.100 0.126 0.000 1.128 49 T CB -0.496 68.431 68.868 0.098 0.000 0.891 49 T HN 0.831 nan 8.240 nan 0.000 0.492 50 T N -1.635 112.990 114.554 0.118 0.000 3.169 50 T HA 0.569 4.918 4.350 -0.002 0.000 0.250 50 T C 1.376 176.130 174.700 0.089 0.000 1.111 50 T CA 0.223 62.383 62.100 0.101 0.000 1.010 50 T CB -0.248 68.693 68.868 0.120 0.000 0.984 50 T HN 0.836 nan 8.240 nan 0.000 0.537 51 G N 1.414 110.269 108.800 0.092 0.000 2.460 51 G HA2 -0.028 3.931 3.960 -0.002 0.000 0.208 51 G HA3 -0.028 3.931 3.960 -0.002 0.000 0.208 51 G C -1.367 173.578 174.900 0.074 0.000 1.185 51 G CA -0.830 44.314 45.100 0.074 0.000 1.262 51 G HN 0.449 nan 8.290 nan 0.000 0.522 52 K N 0.597 121.015 120.400 0.030 0.000 2.206 52 K HA 0.597 4.916 4.320 -0.002 0.000 0.264 52 K C -0.640 175.893 176.600 -0.110 0.000 0.967 52 K CA -0.784 55.495 56.287 -0.012 0.000 0.844 52 K CB 2.676 35.156 32.500 -0.033 0.000 1.099 52 K HN 0.407 nan 8.250 nan 0.000 0.441 53 L N 5.807 126.889 121.223 -0.235 0.000 2.513 53 L HA 0.033 4.372 4.340 -0.002 0.000 0.272 53 L C -1.418 175.184 176.870 -0.447 0.000 1.187 53 L CA -0.862 53.672 54.840 -0.510 0.000 0.895 53 L CB 0.496 41.974 42.059 -0.969 0.000 1.147 53 L HN 0.501 nan 8.230 nan 0.000 0.483 54 P HA -0.077 nan 4.420 nan 0.000 0.219 54 P C 0.159 177.138 177.300 -0.535 0.000 1.150 54 P CA 0.973 63.786 63.100 -0.478 0.000 0.814 54 P CB -0.124 31.264 31.700 -0.521 0.000 0.787 55 V N -5.288 114.187 119.914 -0.733 0.000 3.284 55 V HA 0.709 4.828 4.120 -0.002 0.000 0.309 55 V C -2.874 172.851 176.094 -0.615 0.000 1.190 55 V CA -2.925 58.926 62.300 -0.748 0.000 1.038 55 V CB 0.635 32.073 31.823 -0.642 0.000 1.198 55 V HN -0.260 nan 8.190 nan 0.000 0.465 56 P HA 0.370 nan 4.420 nan 0.000 0.294 56 P C -0.302 176.975 177.300 -0.039 0.000 1.294 56 P CA -0.385 62.601 63.100 -0.190 0.000 0.827 56 P CB 0.965 32.601 31.700 -0.107 0.000 0.992 57 W N 3.789 125.138 121.300 0.082 0.000 2.304 57 W HA -0.181 4.478 4.660 -0.002 0.000 0.315 57 W C -0.646 175.950 176.519 0.128 0.000 1.233 57 W CA 1.665 59.096 57.345 0.143 0.000 1.261 57 W CB -2.598 27.037 29.460 0.291 0.000 1.150 57 W HN 0.483 nan 8.180 nan 0.000 0.494 58 P HA -0.198 nan 4.420 nan 0.000 0.218 58 P C 1.503 179.062 177.300 0.433 0.000 1.146 58 P CA 2.783 66.132 63.100 0.414 0.000 0.813 58 P CB -0.667 31.317 31.700 0.473 0.000 0.778 59 T N -3.898 110.778 114.554 0.204 0.000 3.072 59 T HA 0.007 4.356 4.350 -0.002 0.000 0.266 59 T C 1.591 176.457 174.700 0.277 0.000 1.127 59 T CA 0.728 62.966 62.100 0.231 0.000 1.107 59 T CB -0.951 67.956 68.868 0.065 0.000 0.910 59 T HN 0.082 nan 8.240 nan 0.000 0.513 60 L N 0.202 121.454 121.223 0.048 0.000 2.463 60 L HA 0.188 4.527 4.340 -0.002 0.000 0.219 60 L C 2.630 179.221 176.870 -0.466 0.000 1.088 60 L CA -0.049 54.564 54.840 -0.379 0.000 0.849 60 L CB -0.361 41.194 42.059 -0.839 0.000 1.012 60 L HN 0.075 nan 8.230 nan 0.000 0.468 61 V N 0.877 120.731 119.914 -0.099 0.000 2.252 61 V HA -0.420 3.698 4.120 -0.002 0.000 0.255 61 V C 2.790 178.896 176.094 0.019 0.000 1.071 61 V CA 2.875 65.136 62.300 -0.066 0.000 1.050 61 V CB -1.217 30.396 31.823 -0.349 0.000 0.654 61 V HN 0.726 nan 8.190 nan 0.000 0.448 62 T N -4.077 110.570 114.554 0.155 0.000 2.995 62 T HA -0.150 4.199 4.350 -0.002 0.000 0.269 62 T C 1.669 176.514 174.700 0.242 0.000 1.091 62 T CA 1.771 64.036 62.100 0.274 0.000 1.128 62 T CB -0.379 68.793 68.868 0.507 0.000 0.891 62 T HN 0.486 nan 8.240 nan 0.000 0.492 63 T N 1.056 115.679 114.554 0.114 0.000 2.809 63 T HA 0.260 4.609 4.350 -0.002 0.000 0.260 63 T C 0.664 175.465 174.700 0.169 0.000 1.039 63 T CA 0.305 62.452 62.100 0.078 0.000 1.141 63 T CB -0.410 68.393 68.868 -0.108 0.000 0.869 63 T HN 0.432 nan 8.240 nan 0.000 0.437 69 Q N 0.416 120.138 119.800 -0.130 0.000 2.576 69 Q HA -0.123 4.215 4.340 -0.002 0.000 0.218 69 Q C 2.069 177.705 176.000 -0.607 0.000 0.983 69 Q CA 1.803 57.292 55.803 -0.523 0.000 0.920 69 Q CB -0.226 27.888 28.738 -1.041 0.000 0.973 69 Q HN 1.126 nan 8.270 nan 0.000 0.528 70 C N -1.770 117.313 119.300 -0.362 0.000 2.472 70 C HA 0.044 4.503 4.460 -0.002 0.000 0.278 70 C C 1.514 176.053 174.990 -0.750 0.000 1.447 70 C CA -0.444 58.284 59.018 -0.484 0.000 1.773 70 C CB -1.245 26.196 27.740 -0.498 0.000 1.793 70 C HN 0.244 nan 8.230 nan 0.000 0.544 71 F N 2.121 121.965 119.950 -0.177 0.000 2.731 71 F HA 0.242 4.768 4.527 -0.002 0.000 0.304 71 F C 1.476 177.248 175.800 -0.047 0.000 1.133 71 F CA -0.016 57.939 58.000 -0.075 0.000 1.380 71 F CB -0.495 38.505 39.000 0.000 0.000 1.079 71 F HN 0.058 nan 8.300 nan 0.000 0.550 72 S N 0.655 116.376 115.700 0.036 0.000 2.576 72 S HA 0.222 4.691 4.470 -0.002 0.000 0.276 72 S C 0.403 175.077 174.600 0.123 0.000 1.339 72 S CA -0.633 57.605 58.200 0.064 0.000 1.039 72 S CB 0.770 64.012 63.200 0.070 0.000 0.902 72 S HN 0.278 nan 8.310 nan 0.000 0.516 73 R N 2.022 122.560 120.500 0.063 0.000 2.202 73 R HA 0.228 4.567 4.340 -0.002 0.000 0.334 73 R C -1.674 174.625 176.300 -0.002 0.000 1.036 73 R CA -0.259 55.874 56.100 0.055 0.000 0.878 73 R CB 0.176 30.484 30.300 0.013 0.000 1.067 73 R HN 0.554 nan 8.270 nan 0.000 0.457 74 Y N 6.481 126.736 120.300 -0.076 0.000 2.367 74 Y HA 0.310 4.859 4.550 -0.002 0.000 0.342 74 Y C -1.763 174.063 175.900 -0.124 0.000 0.979 74 Y CA -2.494 55.540 58.100 -0.110 0.000 1.161 74 Y CB 1.259 39.656 38.460 -0.105 0.000 1.155 74 Y HN 0.602 nan 8.280 nan 0.000 0.503 75 P HA -0.127 nan 4.420 nan 0.000 0.267 75 P C 0.916 178.185 177.300 -0.052 0.000 1.201 75 P CA 0.269 63.328 63.100 -0.068 0.000 0.775 75 P CB 0.874 32.521 31.700 -0.087 0.000 0.854 76 D N 1.808 122.228 120.400 0.034 0.000 2.158 76 D HA -0.249 4.390 4.640 -0.002 0.000 0.197 76 D C 1.293 177.623 176.300 0.051 0.000 0.995 76 D CA 1.456 55.482 54.000 0.043 0.000 0.846 76 D CB -0.106 40.729 40.800 0.059 0.000 0.941 76 D HN 0.587 nan 8.370 nan 0.000 0.456 77 H N -0.515 118.566 119.070 0.019 0.000 2.546 77 H HA 0.020 4.575 4.556 -0.002 0.000 0.277 77 H C 1.570 176.933 175.328 0.058 0.000 1.004 77 H CA 0.419 56.482 56.048 0.026 0.000 1.231 77 H CB -0.375 29.397 29.762 0.016 0.000 1.382 77 H HN 0.269 nan 8.280 nan 0.000 0.580 78 M N 0.495 119.881 119.600 -0.356 0.000 2.333 78 M HA 0.107 4.586 4.480 -0.002 0.000 0.257 78 M C 1.581 177.917 176.300 0.060 0.000 1.078 78 M CA -0.128 55.083 55.300 -0.148 0.000 1.005 78 M CB 0.550 32.957 32.600 -0.323 0.000 1.444 78 M HN 0.036 nan 8.290 nan 0.000 0.496 79 K N 1.271 121.668 120.400 -0.005 0.000 2.127 79 K HA -0.224 4.095 4.320 -0.002 0.000 0.208 79 K C 1.681 178.185 176.600 -0.160 0.000 1.047 79 K CA 1.687 57.939 56.287 -0.059 0.000 0.927 79 K CB -0.613 31.856 32.500 -0.051 0.000 0.716 79 K HN 0.530 nan 8.250 nan 0.000 0.450 80 R N 0.714 121.097 120.500 -0.195 0.000 2.377 80 R HA -0.095 4.244 4.340 -0.002 0.000 0.207 80 R C 0.976 177.005 176.300 -0.452 0.000 1.075 80 R CA 1.245 57.157 56.100 -0.314 0.000 1.035 80 R CB -0.268 29.832 30.300 -0.334 0.000 0.857 80 R HN 0.344 nan 8.270 nan 0.000 0.475 81 H N -0.332 118.660 119.070 -0.130 0.000 2.652 81 H HA 0.100 4.655 4.556 -0.002 0.000 0.274 81 H C -0.366 174.841 175.328 -0.202 0.000 1.021 81 H CA -0.281 55.699 56.048 -0.113 0.000 1.187 81 H CB 0.338 29.986 29.762 -0.191 0.000 1.505 81 H HN 0.200 nan 8.280 nan 0.000 0.530 82 D N 1.080 121.222 120.400 -0.431 0.000 2.435 82 D HA -0.070 4.569 4.640 -0.002 0.000 0.230 82 D C 1.035 177.146 176.300 -0.315 0.000 1.215 82 D CA -0.336 53.216 54.000 -0.746 0.000 0.947 82 D CB -0.354 39.845 40.800 -1.003 0.000 1.048 82 D HN 0.132 nan 8.370 nan 0.000 0.512 83 F N 3.697 123.430 119.950 -0.362 0.000 2.146 83 F HA -0.115 4.411 4.527 -0.002 0.000 0.298 83 F C 1.310 176.886 175.800 -0.373 0.000 1.096 83 F CA 1.198 58.961 58.000 -0.395 0.000 1.275 83 F CB -0.233 38.443 39.000 -0.540 0.000 1.008 83 F HN 0.232 nan 8.300 nan 0.000 0.480 84 F N 1.198 121.005 119.950 -0.239 0.000 2.065 84 F HA -0.214 4.311 4.527 -0.002 0.000 0.298 84 F C 2.429 178.059 175.800 -0.284 0.000 1.112 84 F CA 1.954 59.769 58.000 -0.307 0.000 1.212 84 F CB -0.868 38.070 39.000 -0.103 0.000 0.975 84 F HN -0.139 nan 8.300 nan 0.000 0.476 85 K N 0.068 120.373 120.400 -0.158 0.000 2.217 85 K HA -0.089 4.229 4.320 -0.002 0.000 0.202 85 K C 2.227 178.789 176.600 -0.063 0.000 1.051 85 K CA 1.229 57.406 56.287 -0.184 0.000 0.952 85 K CB -0.282 32.022 32.500 -0.328 0.000 0.736 85 K HN 0.292 nan 8.250 nan 0.000 0.453 86 S N 0.533 116.111 115.700 -0.202 0.000 2.474 86 S HA -0.054 4.415 4.470 -0.002 0.000 0.235 86 S C 1.935 176.426 174.600 -0.181 0.000 0.997 86 S CA 0.867 58.955 58.200 -0.186 0.000 0.949 86 S CB 0.007 63.075 63.200 -0.221 0.000 0.766 86 S HN 0.249 nan 8.310 nan 0.000 0.517 87 A N 0.970 123.645 122.820 -0.242 0.000 2.218 87 A HA 0.439 4.758 4.320 -0.002 0.000 0.209 87 A C 0.974 178.582 177.584 0.041 0.000 1.168 87 A CA -0.025 51.931 52.037 -0.135 0.000 0.804 87 A CB -0.266 18.631 19.000 -0.172 0.000 0.834 87 A HN 0.495 nan 8.150 nan 0.000 0.482 88 M N 0.086 119.753 119.600 0.111 0.000 2.255 88 M HA 0.225 4.704 4.480 -0.002 0.000 0.336 88 M C -1.813 174.550 176.300 0.105 0.000 1.135 88 M CA -2.369 53.053 55.300 0.205 0.000 1.145 88 M CB 0.039 32.906 32.600 0.445 0.000 1.473 88 M HN -0.056 nan 8.290 nan 0.000 0.462 89 P HA 0.050 nan 4.420 nan 0.000 0.251 89 P C 0.387 177.783 177.300 0.161 0.000 1.223 89 P CA 0.699 63.900 63.100 0.168 0.000 0.796 89 P CB 0.197 31.898 31.700 0.002 0.000 1.068 90 E N 0.629 120.884 120.200 0.092 0.000 2.085 90 E HA 0.133 4.481 4.350 -0.002 0.000 0.194 90 E C 1.415 178.054 176.600 0.064 0.000 0.994 90 E CA 1.331 57.772 56.400 0.070 0.000 0.801 90 E CB -0.845 28.885 29.700 0.051 0.000 0.743 90 E HN 0.318 nan 8.360 nan 0.000 0.453 91 G N -0.606 108.234 108.800 0.066 0.000 2.566 91 G HA2 0.043 4.002 3.960 -0.002 0.000 0.599 91 G HA3 0.043 4.002 3.960 -0.002 0.000 0.599 91 G C -1.191 173.760 174.900 0.086 0.000 1.292 91 G CA -0.600 44.493 45.100 -0.012 0.000 0.922 91 G HN 0.350 nan 8.290 nan 0.000 0.514 92 Y N -3.349 117.016 120.300 0.109 0.000 2.625 92 Y HA 0.756 5.305 4.550 -0.002 0.000 0.338 92 Y C -0.289 175.709 175.900 0.164 0.000 1.123 92 Y CA -1.572 56.623 58.100 0.158 0.000 1.046 92 Y CB 0.982 39.592 38.460 0.250 0.000 1.299 92 Y HN 0.814 nan 8.280 nan 0.000 0.464 93 V N 2.296 122.459 119.914 0.415 0.000 2.407 93 V HA 0.379 4.497 4.120 -0.002 0.000 0.278 93 V C -0.524 175.806 176.094 0.393 0.000 1.037 93 V CA -0.524 61.959 62.300 0.305 0.000 0.900 93 V CB 1.186 33.126 31.823 0.194 0.000 0.983 93 V HN 0.812 nan 8.190 nan 0.000 0.459 94 Q N 3.542 123.559 119.800 0.361 0.000 2.394 94 Q HA 0.445 4.784 4.340 -0.002 0.000 0.259 94 Q C -0.655 175.478 176.000 0.221 0.000 1.021 94 Q CA -0.325 55.681 55.803 0.338 0.000 0.805 94 Q CB 1.196 30.186 28.738 0.420 0.000 1.226 94 Q HN 0.806 nan 8.270 nan 0.000 0.476 95 E N 2.717 123.024 120.200 0.178 0.000 2.191 95 E HA 0.549 4.898 4.350 -0.002 0.000 0.274 95 E C -0.973 175.704 176.600 0.129 0.000 0.948 95 E CA -0.619 55.860 56.400 0.132 0.000 0.802 95 E CB 1.605 31.367 29.700 0.104 0.000 1.137 95 E HN 0.411 nan 8.360 nan 0.000 0.397 96 R N 0.772 121.332 120.500 0.100 0.000 2.739 96 R HA 0.501 4.839 4.340 -0.002 0.000 0.271 96 R C -1.366 174.941 176.300 0.011 0.000 1.010 96 R CA -0.730 55.418 56.100 0.079 0.000 0.897 96 R CB 2.483 32.841 30.300 0.096 0.000 1.236 96 R HN 0.415 nan 8.270 nan 0.000 0.466 97 T N 2.589 117.117 114.554 -0.043 0.000 2.881 97 T HA 0.497 4.846 4.350 -0.002 0.000 0.291 97 T C -0.471 174.016 174.700 -0.355 0.000 0.990 97 T CA -0.470 61.486 62.100 -0.238 0.000 0.976 97 T CB 0.853 69.501 68.868 -0.367 0.000 0.970 97 T HN 0.303 nan 8.240 nan 0.000 0.438 98 I N 3.767 124.071 120.570 -0.444 0.000 2.382 98 I HA 0.393 4.561 4.170 -0.002 0.000 0.285 98 I C -0.856 174.898 176.117 -0.605 0.000 1.007 98 I CA -0.736 60.225 61.300 -0.565 0.000 1.142 98 I CB 0.925 38.550 38.000 -0.625 0.000 1.289 98 I HN 0.544 nan 8.210 nan 0.000 0.453 99 F N 5.985 125.783 119.950 -0.253 0.000 2.404 99 F HA 0.356 4.882 4.527 -0.002 0.000 0.358 99 F C 0.008 175.646 175.800 -0.270 0.000 1.120 99 F CA -0.342 57.551 58.000 -0.177 0.000 1.144 99 F CB 0.381 39.317 39.000 -0.108 0.000 1.133 99 F HN 0.240 nan 8.300 nan 0.000 0.495 100 F N 3.258 123.220 119.950 0.020 0.000 2.421 100 F HA 0.228 4.754 4.527 -0.002 0.000 0.358 100 F C 0.700 176.516 175.800 0.027 0.000 1.115 100 F CA -0.897 57.113 58.000 0.016 0.000 1.160 100 F CB 0.702 39.705 39.000 0.006 0.000 1.123 100 F HN 0.356 nan 8.300 nan 0.000 0.508 101 K N 4.180 124.674 120.400 0.156 0.000 2.511 101 K HA -0.097 4.221 4.320 -0.002 0.000 0.280 101 K C 0.168 176.818 176.600 0.083 0.000 1.008 101 K CA 0.435 56.776 56.287 0.090 0.000 1.050 101 K CB 0.158 32.691 32.500 0.056 0.000 0.889 101 K HN 0.728 nan 8.250 nan 0.000 0.484 102 D N 1.930 122.354 120.400 0.040 0.000 2.837 102 D HA -0.221 4.418 4.640 -0.002 0.000 0.230 102 D C -0.372 175.940 176.300 0.021 0.000 1.152 102 D CA 1.351 55.364 54.000 0.022 0.000 0.736 102 D CB -0.528 40.284 40.800 0.020 0.000 1.084 102 D HN 0.715 nan 8.370 nan 0.000 0.429 103 D N -2.065 118.343 120.400 0.014 0.000 3.145 103 D HA 0.471 5.110 4.640 -0.002 0.000 0.345 103 D C 0.562 176.716 176.300 -0.243 0.000 1.391 103 D CA 0.268 54.243 54.000 -0.041 0.000 0.930 103 D CB 0.453 41.289 40.800 0.060 0.000 1.451 103 D HN 0.001 nan 8.370 nan 0.000 0.555 104 G N -0.702 107.638 108.800 -0.768 0.000 2.525 104 G HA2 0.460 4.419 3.960 -0.002 0.000 0.276 104 G HA3 0.460 4.419 3.960 -0.002 0.000 0.276 104 G C -0.256 174.060 174.900 -0.973 0.000 1.388 104 G CA -0.024 44.119 45.100 -1.596 0.000 1.050 104 G HN 0.705 nan 8.290 nan 0.000 0.520 105 N N -3.226 115.014 118.700 -0.766 0.000 2.455 105 N HA 0.520 5.258 4.740 -0.002 0.000 0.278 105 N C -1.914 173.762 175.510 0.277 0.000 1.291 105 N CA -0.862 52.116 53.050 -0.121 0.000 0.780 105 N CB 1.591 39.916 38.487 -0.269 0.000 1.520 105 N HN 0.336 nan 8.380 nan 0.000 0.486 106 Y N -0.419 119.989 120.300 0.181 0.000 2.393 106 Y HA 0.542 5.091 4.550 -0.002 0.000 0.341 106 Y C -0.366 175.516 175.900 -0.030 0.000 0.988 106 Y CA -1.116 57.078 58.100 0.157 0.000 1.078 106 Y CB 1.950 40.530 38.460 0.199 0.000 1.203 106 Y HN 0.549 nan 8.280 nan 0.000 0.453 107 K N 1.573 122.060 120.400 0.144 0.000 2.358 107 K HA 0.592 4.910 4.320 -0.002 0.000 0.260 107 K C -0.643 175.977 176.600 0.035 0.000 0.956 107 K CA -0.461 55.850 56.287 0.041 0.000 0.834 107 K CB 1.252 33.762 32.500 0.017 0.000 1.102 107 K HN 0.740 nan 8.250 nan 0.000 0.431 108 T N 0.319 114.895 114.554 0.037 0.000 2.893 108 T HA 0.556 4.904 4.350 -0.002 0.000 0.291 108 T C -0.870 173.864 174.700 0.057 0.000 1.028 108 T CA -1.022 61.101 62.100 0.038 0.000 0.995 108 T CB 1.554 70.451 68.868 0.049 0.000 1.051 108 T HN 0.485 nan 8.240 nan 0.000 0.470 109 R N 1.543 122.076 120.500 0.056 0.000 2.510 109 R HA 0.673 5.012 4.340 -0.002 0.000 0.294 109 R C -1.613 174.735 176.300 0.080 0.000 1.056 109 R CA -0.511 55.633 56.100 0.072 0.000 0.918 109 R CB 1.502 31.835 30.300 0.055 0.000 1.187 109 R HN 1.018 nan 8.270 nan 0.000 0.437 110 A N 3.538 126.424 122.820 0.111 0.000 2.423 110 A HA 0.630 4.949 4.320 -0.002 0.000 0.304 110 A C -1.221 176.422 177.584 0.100 0.000 1.104 110 A CA -0.728 51.372 52.037 0.106 0.000 0.757 110 A CB 1.801 20.882 19.000 0.134 0.000 1.313 110 A HN 0.743 nan 8.150 nan 0.000 0.423 111 E N 0.159 120.395 120.200 0.060 0.000 2.199 111 E HA 0.459 4.807 4.350 -0.002 0.000 0.265 111 E C -1.350 175.220 176.600 -0.050 0.000 0.882 111 E CA -0.695 55.718 56.400 0.021 0.000 0.759 111 E CB 2.333 32.046 29.700 0.021 0.000 1.148 111 E HN 0.599 nan 8.360 nan 0.000 0.412 112 V N 2.623 122.421 119.914 -0.194 0.000 2.384 112 V HA 0.753 4.872 4.120 -0.002 0.000 0.287 112 V C -1.070 174.819 176.094 -0.340 0.000 1.020 112 V CA -0.160 61.946 62.300 -0.323 0.000 0.850 112 V CB 0.710 32.317 31.823 -0.359 0.000 0.987 112 V HN 0.779 nan 8.190 nan 0.000 0.436 113 K N 4.408 124.680 120.400 -0.214 0.000 2.658 113 K HA 0.551 4.870 4.320 -0.002 0.000 0.293 113 K C -1.610 174.903 176.600 -0.145 0.000 1.026 113 K CA -0.812 55.400 56.287 -0.125 0.000 0.871 113 K CB 0.973 33.453 32.500 -0.034 0.000 1.524 113 K HN 0.394 nan 8.250 nan 0.000 0.400 114 F N 1.386 121.323 119.950 -0.021 0.000 2.396 114 F HA 0.288 4.814 4.527 -0.002 0.000 0.343 114 F C 0.242 176.032 175.800 -0.017 0.000 1.104 114 F CA 0.077 58.064 58.000 -0.021 0.000 1.161 114 F CB 1.298 40.269 39.000 -0.049 0.000 1.146 114 F HN 0.340 nan 8.300 nan 0.000 0.522 115 E N 3.163 123.478 120.200 0.192 0.000 2.346 115 E HA 0.362 4.711 4.350 -0.002 0.000 0.239 115 E C 0.644 177.319 176.600 0.126 0.000 0.943 115 E CA 0.041 56.509 56.400 0.113 0.000 0.751 115 E CB 1.057 30.792 29.700 0.057 0.000 1.241 115 E HN 0.862 nan 8.360 nan 0.000 0.423 116 G N 4.606 113.470 108.800 0.107 0.000 2.536 116 G HA2 -0.356 3.602 3.960 -0.002 0.000 0.277 116 G HA3 -0.356 3.602 3.960 -0.002 0.000 0.277 116 G C 0.323 175.282 174.900 0.099 0.000 1.155 116 G CA 0.445 45.584 45.100 0.066 0.000 0.960 116 G HN 0.557 nan 8.290 nan 0.000 0.544 117 D N 0.284 120.747 120.400 0.105 0.000 2.424 117 D HA 0.386 5.025 4.640 -0.002 0.000 0.220 117 D C 0.664 177.141 176.300 0.296 0.000 1.150 117 D CA 0.799 54.884 54.000 0.143 0.000 0.831 117 D CB 0.123 40.933 40.800 0.018 0.000 0.981 117 D HN 0.476 nan 8.370 nan 0.000 0.500 118 T N 1.416 116.129 114.554 0.264 0.000 2.794 118 T HA 0.262 4.611 4.350 -0.002 0.000 0.280 118 T C -0.328 174.379 174.700 0.011 0.000 0.987 118 T CA -0.784 61.400 62.100 0.140 0.000 0.993 118 T CB 1.564 70.468 68.868 0.060 0.000 0.939 118 T HN 0.108 nan 8.240 nan 0.000 0.449 119 L N 5.611 126.735 121.223 -0.165 0.000 2.315 119 L HA 0.447 4.785 4.340 -0.002 0.000 0.283 119 L C -0.765 176.009 176.870 -0.159 0.000 1.089 119 L CA -0.108 54.471 54.840 -0.435 0.000 0.833 119 L CB 0.352 42.239 42.059 -0.287 0.000 1.170 119 L HN 0.394 nan 8.230 nan 0.000 0.442 120 V N 5.372 125.193 119.914 -0.155 0.000 2.483 120 V HA 0.370 4.489 4.120 -0.002 0.000 0.295 120 V C -0.001 176.071 176.094 -0.038 0.000 1.035 120 V CA -0.817 61.448 62.300 -0.059 0.000 0.896 120 V CB 1.874 33.678 31.823 -0.031 0.000 0.986 120 V HN 0.750 nan 8.190 nan 0.000 0.447 121 N N 3.602 122.312 118.700 0.018 0.000 2.569 121 N HA 0.358 5.096 4.740 -0.002 0.000 0.254 121 N C -0.689 174.866 175.510 0.074 0.000 1.004 121 N CA -0.436 52.648 53.050 0.056 0.000 0.904 121 N CB 0.981 39.541 38.487 0.121 0.000 1.165 121 N HN 0.594 nan 8.380 nan 0.000 0.513 122 R N 3.419 123.951 120.500 0.054 0.000 2.229 122 R HA 0.553 4.892 4.340 -0.002 0.000 0.332 122 R C -0.639 175.701 176.300 0.066 0.000 0.989 122 R CA -0.413 55.720 56.100 0.054 0.000 0.842 122 R CB 0.611 30.931 30.300 0.033 0.000 1.119 122 R HN 0.524 nan 8.270 nan 0.000 0.456 123 I N 2.444 123.060 120.570 0.075 0.000 2.689 123 I HA 0.298 4.466 4.170 -0.002 0.000 0.299 123 I C -0.439 175.692 176.117 0.023 0.000 1.059 123 I CA -0.730 60.611 61.300 0.068 0.000 1.055 123 I CB 2.310 40.377 38.000 0.111 0.000 1.243 123 I HN 0.513 nan 8.210 nan 0.000 0.425 124 E N 6.214 126.415 120.200 0.002 0.000 2.224 124 E HA 0.632 4.981 4.350 -0.002 0.000 0.265 124 E C -1.517 175.046 176.600 -0.061 0.000 0.878 124 E CA -0.830 55.543 56.400 -0.044 0.000 0.759 124 E CB 3.009 32.687 29.700 -0.037 0.000 1.164 124 E HN 0.543 nan 8.360 nan 0.000 0.414 125 L N 2.099 123.246 121.223 -0.128 0.000 2.346 125 L HA 0.607 4.946 4.340 -0.002 0.000 0.274 125 L C -1.212 175.582 176.870 -0.127 0.000 1.007 125 L CA -0.925 53.830 54.840 -0.141 0.000 0.818 125 L CB 1.719 43.634 42.059 -0.240 0.000 1.284 125 L HN 0.544 nan 8.230 nan 0.000 0.424 126 K N 2.930 123.298 120.400 -0.054 0.000 2.450 126 K HA 0.642 4.961 4.320 -0.002 0.000 0.257 126 K C -0.720 175.951 176.600 0.117 0.000 0.953 126 K CA -0.333 55.959 56.287 0.009 0.000 0.844 126 K CB 1.810 34.322 32.500 0.021 0.000 1.103 126 K HN 0.701 nan 8.250 nan 0.000 0.429 127 G N 4.922 113.834 108.800 0.186 0.000 2.417 127 G HA2 0.637 4.596 3.960 -0.002 0.000 0.320 127 G HA3 0.637 4.596 3.960 -0.002 0.000 0.320 127 G C -0.792 174.365 174.900 0.429 0.000 1.204 127 G CA -0.735 44.647 45.100 0.470 0.000 0.923 127 G HN 0.728 nan 8.290 nan 0.000 0.466 128 I N -0.760 120.029 120.570 0.365 0.000 2.865 128 I HA 0.686 4.855 4.170 -0.002 0.000 0.302 128 I C -0.590 175.464 176.117 -0.106 0.000 1.140 128 I CA -0.964 60.430 61.300 0.157 0.000 1.021 128 I CB 2.766 40.807 38.000 0.069 0.000 1.233 128 I HN 0.453 nan 8.210 nan 0.000 0.427 129 D N 1.808 122.167 120.400 -0.069 0.000 3.099 129 D HA -0.182 4.457 4.640 -0.002 0.000 0.213 129 D C -0.557 175.567 176.300 -0.292 0.000 1.121 129 D CA 1.079 54.975 54.000 -0.174 0.000 0.951 129 D CB -1.449 39.235 40.800 -0.193 0.000 1.102 129 D HN 0.506 nan 8.370 nan 0.000 0.423 130 F N 0.963 120.907 119.950 -0.009 0.000 2.429 130 F HA 0.213 4.739 4.527 -0.002 0.000 0.348 130 F C 1.609 177.385 175.800 -0.041 0.000 1.109 130 F CA 0.003 57.971 58.000 -0.054 0.000 1.232 130 F CB 0.647 39.591 39.000 -0.093 0.000 1.157 130 F HN -0.416 nan 8.300 nan 0.000 0.564 131 K N 3.150 123.627 120.400 0.128 0.000 2.316 131 K HA 0.047 4.366 4.320 -0.002 0.000 0.289 131 K C 0.844 177.479 176.600 0.058 0.000 1.070 131 K CA -0.279 56.047 56.287 0.064 0.000 0.928 131 K CB 0.715 33.235 32.500 0.034 0.000 1.039 131 K HN 0.570 nan 8.250 nan 0.000 0.480 132 E N 1.919 122.150 120.200 0.051 0.000 2.273 132 E HA -0.210 4.138 4.350 -0.002 0.000 0.198 132 E C 0.406 177.010 176.600 0.006 0.000 1.002 132 E CA 1.234 57.652 56.400 0.030 0.000 0.828 132 E CB 0.070 29.798 29.700 0.047 0.000 0.747 132 E HN 0.647 nan 8.360 nan 0.000 0.491 133 D N -0.304 120.103 120.400 0.011 0.000 2.440 133 D HA 0.113 4.752 4.640 -0.002 0.000 0.216 133 D C 0.968 177.268 176.300 0.000 0.000 1.150 133 D CA -0.092 53.911 54.000 0.005 0.000 0.832 133 D CB -0.213 40.593 40.800 0.010 0.000 0.992 133 D HN -0.043 nan 8.370 nan 0.000 0.502 134 G N 0.628 109.426 108.800 -0.003 0.000 2.525 134 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.276 134 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.276 134 G C 0.922 175.803 174.900 -0.032 0.000 1.388 134 G CA -0.422 44.676 45.100 -0.005 0.000 1.050 134 G HN -0.021 nan 8.290 nan 0.000 0.520 135 N N -0.987 117.693 118.700 -0.034 0.000 2.354 135 N HA -0.058 4.681 4.740 -0.002 0.000 0.179 135 N C 2.158 177.583 175.510 -0.141 0.000 1.021 135 N CA 0.540 53.560 53.050 -0.050 0.000 0.887 135 N CB -0.031 38.447 38.487 -0.013 0.000 0.974 135 N HN 0.334 nan 8.380 nan 0.000 0.437 136 I N 1.007 121.441 120.570 -0.226 0.000 2.185 136 I HA -0.119 4.050 4.170 -0.002 0.000 0.235 136 I C 2.232 178.038 176.117 -0.517 0.000 1.069 136 I CA 0.742 61.780 61.300 -0.437 0.000 1.354 136 I CB -0.513 37.091 38.000 -0.660 0.000 1.093 136 I HN -0.034 nan 8.210 nan 0.000 0.411 137 L N 0.191 121.183 121.223 -0.385 0.000 2.141 137 L HA -0.097 4.242 4.340 -0.002 0.000 0.209 137 L C 2.353 179.111 176.870 -0.188 0.000 1.094 137 L CA 1.302 55.931 54.840 -0.351 0.000 0.763 137 L CB -0.971 40.964 42.059 -0.207 0.000 0.908 137 L HN 0.420 nan 8.230 nan 0.000 0.437 138 G N -2.611 106.120 108.800 -0.116 0.000 2.598 138 G HA2 -0.147 3.811 3.960 -0.002 0.000 0.215 138 G HA3 -0.147 3.811 3.960 -0.002 0.000 0.215 138 G C 0.433 175.382 174.900 0.082 0.000 1.131 138 G CA -0.089 45.010 45.100 -0.003 0.000 0.785 138 G HN 0.607 nan 8.290 nan 0.000 0.539 139 H N -0.678 118.324 119.070 -0.114 0.000 2.756 139 H HA -0.115 4.440 4.556 -0.002 0.000 0.315 139 H C 0.738 176.040 175.328 -0.043 0.000 1.210 139 H CA 1.212 57.205 56.048 -0.093 0.000 1.150 139 H CB -1.188 28.517 29.762 -0.095 0.000 1.463 139 H HN 0.465 nan 8.280 nan 0.000 0.427 140 K N 0.330 120.752 120.400 0.037 0.000 2.410 140 K HA 0.146 4.465 4.320 -0.002 0.000 0.200 140 K C 0.266 176.900 176.600 0.056 0.000 1.023 140 K CA -0.261 56.053 56.287 0.046 0.000 1.149 140 K CB 0.627 33.143 32.500 0.027 0.000 0.859 140 K HN -0.049 nan 8.250 nan 0.000 0.514 141 L N 1.792 123.051 121.223 0.059 0.000 2.326 141 L HA 0.153 4.491 4.340 -0.002 0.000 0.278 141 L C 0.394 177.351 176.870 0.145 0.000 1.092 141 L CA 0.019 54.914 54.840 0.090 0.000 0.810 141 L CB 0.936 43.027 42.059 0.053 0.000 1.153 141 L HN 0.046 nan 8.230 nan 0.000 0.439 142 E N 1.237 121.532 120.200 0.158 0.000 2.373 142 E HA -0.023 4.326 4.350 -0.002 0.000 0.263 142 E C -0.983 175.775 176.600 0.263 0.000 1.073 142 E CA -0.333 56.178 56.400 0.185 0.000 0.894 142 E CB 0.660 30.445 29.700 0.143 0.000 1.008 142 E HN 0.366 nan 8.360 nan 0.000 0.420 143 Y N 4.613 124.994 120.300 0.135 0.000 2.724 143 Y HA 0.054 4.603 4.550 -0.002 0.000 0.354 143 Y C -0.699 175.299 175.900 0.163 0.000 1.270 143 Y CA -0.214 57.977 58.100 0.152 0.000 1.902 143 Y CB -0.985 37.542 38.460 0.111 0.000 1.981 143 Y HN 0.464 nan 8.280 nan 0.000 0.428 144 N N 0.478 119.211 118.700 0.055 0.000 3.277 144 N HA 0.467 5.206 4.740 -0.002 0.000 0.278 144 N C -2.231 173.421 175.510 0.236 0.000 1.544 144 N CA -0.934 52.153 53.050 0.061 0.000 0.869 144 N CB 1.209 39.747 38.487 0.085 0.000 1.584 144 N HN 0.023 nan 8.380 nan 0.000 0.564 145 F N -0.272 119.679 119.950 0.000 0.000 2.639 145 F HA 0.455 4.981 4.527 -0.002 0.000 0.326 145 F C -1.557 174.268 175.800 0.042 0.000 1.150 145 F CA -0.566 57.451 58.000 0.029 0.000 1.057 145 F CB 1.605 40.625 39.000 0.034 0.000 1.300 145 F HN 0.431 nan 8.300 nan 0.000 0.486 146 N N 2.620 121.187 118.700 -0.222 0.000 2.508 146 N HA 0.360 5.099 4.740 -0.002 0.000 0.285 146 N C -0.489 175.084 175.510 0.105 0.000 1.144 146 N CA -0.440 52.574 53.050 -0.060 0.000 0.978 146 N CB 1.529 39.943 38.487 -0.122 0.000 1.180 146 N HN 0.444 nan 8.380 nan 0.000 0.484 147 S N 1.039 116.805 115.700 0.110 0.000 2.584 147 S HA 0.205 4.674 4.470 -0.002 0.000 0.270 147 S C 0.135 174.806 174.600 0.118 0.000 1.346 147 S CA -0.217 58.029 58.200 0.077 0.000 1.018 147 S CB 0.068 63.278 63.200 0.017 0.000 0.899 147 S HN 0.808 nan 8.310 nan 0.000 0.542 148 H N -0.626 118.418 119.070 -0.044 0.000 2.883 148 H HA 0.277 4.832 4.556 -0.002 0.000 0.266 148 H C -1.869 173.381 175.328 -0.131 0.000 1.446 148 H CA -0.963 55.038 56.048 -0.080 0.000 1.179 148 H CB 0.116 29.825 29.762 -0.088 0.000 1.806 148 H HN 0.625 nan 8.280 nan 0.000 0.467 149 N N -0.355 118.278 118.700 -0.112 0.000 2.404 149 N HA 0.535 5.274 4.740 -0.002 0.000 0.297 149 N C -1.141 174.102 175.510 -0.446 0.000 1.163 149 N CA -0.903 51.941 53.050 -0.343 0.000 0.864 149 N CB 2.980 41.102 38.487 -0.609 0.000 1.247 149 N HN 0.281 nan 8.380 nan 0.000 0.510 150 V N 2.268 121.829 119.914 -0.587 0.000 2.407 150 V HA 0.284 4.403 4.120 -0.002 0.000 0.291 150 V C -1.212 174.573 176.094 -0.516 0.000 1.018 150 V CA -0.673 61.301 62.300 -0.543 0.000 0.842 150 V CB 0.239 31.737 31.823 -0.541 0.000 0.996 150 V HN 0.580 nan 8.190 nan 0.000 0.426 151 Y N 5.153 125.498 120.300 0.074 0.000 2.327 151 Y HA 0.608 5.157 4.550 -0.002 0.000 0.336 151 Y C 0.311 176.207 175.900 -0.007 0.000 1.035 151 Y CA -0.396 57.731 58.100 0.045 0.000 1.165 151 Y CB 0.952 39.431 38.460 0.032 0.000 1.181 151 Y HN 0.441 nan 8.280 nan 0.000 0.494 152 I N 5.127 125.676 120.570 -0.035 0.000 2.474 152 I HA 0.536 4.705 4.170 -0.002 0.000 0.294 152 I C -0.637 175.412 176.117 -0.112 0.000 1.005 152 I CA -0.740 60.472 61.300 -0.147 0.000 1.113 152 I CB 1.551 39.301 38.000 -0.417 0.000 1.289 152 I HN 0.528 nan 8.210 nan 0.000 0.436 153 M N 4.578 124.141 119.600 -0.062 0.000 2.484 153 M HA 0.654 5.133 4.480 -0.002 0.000 0.289 153 M C -0.450 175.815 176.300 -0.059 0.000 1.206 153 M CA -0.491 54.792 55.300 -0.028 0.000 0.892 153 M CB 2.133 34.734 32.600 0.000 0.000 1.712 153 M HN 0.558 nan 8.290 nan 0.000 0.462 154 A N 0.465 123.266 122.820 -0.032 0.000 2.346 154 A HA 0.527 4.846 4.320 -0.002 0.000 0.252 154 A C -0.763 176.784 177.584 -0.062 0.000 1.089 154 A CA -0.004 51.995 52.037 -0.062 0.000 0.797 154 A CB 0.248 19.241 19.000 -0.012 0.000 1.047 154 A HN 0.801 nan 8.150 nan 0.000 0.494 155 D N 0.184 120.535 120.400 -0.081 0.000 2.402 155 D HA 0.458 5.096 4.640 -0.002 0.000 0.252 155 D C -0.233 176.047 176.300 -0.033 0.000 1.294 155 D CA -0.004 53.964 54.000 -0.054 0.000 0.948 155 D CB -0.058 40.701 40.800 -0.068 0.000 1.202 155 D HN 0.672 nan 8.370 nan 0.000 0.561 156 K N 1.404 121.797 120.400 -0.012 0.000 5.802 156 K HA -0.232 4.087 4.320 -0.002 0.000 0.547 156 K C 0.160 176.764 176.600 0.008 0.000 1.749 156 K CA 0.813 57.100 56.287 0.001 0.000 1.070 156 K CB -0.720 31.782 32.500 0.005 0.000 1.630 156 K HN 0.439 nan 8.250 nan 0.000 0.373 157 Q N -0.180 119.628 119.800 0.014 0.000 2.127 157 Q HA 0.389 4.728 4.340 -0.002 0.000 0.222 157 Q C 0.474 176.489 176.000 0.024 0.000 0.794 157 Q CA 0.451 56.265 55.803 0.018 0.000 1.010 157 Q CB 1.416 30.164 28.738 0.017 0.000 1.170 157 Q HN 0.554 nan 8.270 nan 0.000 0.479 158 K N -0.479 119.939 120.400 0.030 0.000 2.434 158 K HA 0.089 4.408 4.320 -0.002 0.000 0.170 158 K C 0.353 176.990 176.600 0.062 0.000 1.738 158 K CA 0.381 56.694 56.287 0.043 0.000 1.027 158 K CB -0.709 31.812 32.500 0.035 0.000 1.595 158 K HN 0.113 nan 8.250 nan 0.000 0.546 159 N N 0.321 119.049 118.700 0.047 0.000 1.972 159 N HA 0.479 5.218 4.740 -0.002 0.000 0.237 159 N C 1.095 176.629 175.510 0.039 0.000 1.170 159 N CA 1.580 54.654 53.050 0.041 0.000 0.986 159 N CB 0.380 38.873 38.487 0.010 0.000 1.289 159 N HN 0.511 nan 8.380 nan 0.000 0.449 160 G N -0.627 108.127 108.800 -0.076 0.000 3.039 160 G HA2 0.558 4.517 3.960 -0.002 0.000 0.202 160 G HA3 0.558 4.517 3.960 -0.002 0.000 0.202 160 G C -1.072 173.558 174.900 -0.450 0.000 1.151 160 G CA -0.120 44.794 45.100 -0.310 0.000 0.836 160 G HN 0.601 nan 8.290 nan 0.000 0.598 161 I N -2.695 117.510 120.570 -0.608 0.000 2.969 161 I HA 0.799 4.968 4.170 -0.002 0.000 0.307 161 I C -1.310 174.656 176.117 -0.251 0.000 1.149 161 I CA -1.165 59.865 61.300 -0.450 0.000 1.008 161 I CB 2.667 40.269 38.000 -0.663 0.000 1.232 161 I HN 0.222 nan 8.210 nan 0.000 0.435 162 K N 2.970 123.289 120.400 -0.135 0.000 2.292 162 K HA 0.781 5.100 4.320 -0.002 0.000 0.257 162 K C -1.492 175.109 176.600 0.001 0.000 0.940 162 K CA -0.779 55.488 56.287 -0.034 0.000 0.811 162 K CB 2.649 35.147 32.500 -0.003 0.000 1.120 162 K HN 0.494 nan 8.250 nan 0.000 0.428 163 V N 2.192 122.144 119.914 0.063 0.000 2.789 163 V HA 0.436 4.554 4.120 -0.002 0.000 0.311 163 V C -0.889 175.291 176.094 0.144 0.000 1.073 163 V CA -1.030 61.353 62.300 0.138 0.000 0.921 163 V CB 1.989 33.945 31.823 0.222 0.000 1.009 163 V HN 0.926 nan 8.190 nan 0.000 0.426 164 N N 2.631 121.453 118.700 0.203 0.000 2.277 164 N HA 0.851 5.590 4.740 -0.002 0.000 0.286 164 N C -1.137 174.570 175.510 0.328 0.000 1.140 164 N CA -0.536 52.543 53.050 0.048 0.000 0.799 164 N CB 2.654 41.080 38.487 -0.101 0.000 1.596 164 N HN 0.707 nan 8.380 nan 0.000 0.473 165 F N -1.408 118.506 119.950 -0.061 0.000 2.829 165 F HA 0.483 5.009 4.527 -0.002 0.000 0.319 165 F C -2.045 173.707 175.800 -0.080 0.000 1.153 165 F CA -1.153 56.847 58.000 -0.001 0.000 0.912 165 F CB 0.935 39.943 39.000 0.013 0.000 1.292 165 F HN 0.301 nan 8.300 nan 0.000 0.447 166 K N 2.474 122.946 120.400 0.119 0.000 2.316 166 K HA 0.696 5.015 4.320 -0.002 0.000 0.251 166 K C -1.481 175.058 176.600 -0.103 0.000 0.934 166 K CA -0.963 55.308 56.287 -0.027 0.000 0.802 166 K CB 2.761 35.246 32.500 -0.025 0.000 1.171 166 K HN 0.462 nan 8.250 nan 0.000 0.426 167 I N 2.365 122.823 120.570 -0.186 0.000 2.493 167 I HA 0.335 4.503 4.170 -0.002 0.000 0.298 167 I C -0.030 175.861 176.117 -0.375 0.000 0.998 167 I CA -0.791 60.261 61.300 -0.413 0.000 1.137 167 I CB 1.509 39.270 38.000 -0.398 0.000 1.310 167 I HN 0.440 nan 8.210 nan 0.000 0.445 168 R N 5.240 125.468 120.500 -0.453 0.000 2.320 168 R HA 0.332 4.670 4.340 -0.002 0.000 0.319 168 R C -0.568 175.525 176.300 -0.345 0.000 0.969 168 R CA -0.661 55.272 56.100 -0.279 0.000 0.857 168 R CB 0.943 31.139 30.300 -0.172 0.000 1.160 168 R HN 0.521 nan 8.270 nan 0.000 0.491 169 H N 2.120 121.148 119.070 -0.069 0.000 2.620 169 H HA 0.179 4.733 4.556 -0.002 0.000 0.313 169 H C 0.039 175.366 175.328 -0.001 0.000 1.075 169 H CA -0.171 55.858 56.048 -0.030 0.000 1.397 169 H CB 1.179 30.982 29.762 0.069 0.000 1.446 169 H HN 0.411 nan 8.280 nan 0.000 0.493 170 N N 2.951 121.714 118.700 0.106 0.000 2.520 170 N HA 0.165 4.904 4.740 -0.002 0.000 0.273 170 N C -0.188 175.384 175.510 0.103 0.000 1.155 170 N CA -0.444 52.655 53.050 0.081 0.000 0.967 170 N CB 1.059 39.583 38.487 0.061 0.000 1.092 170 N HN 0.330 nan 8.380 nan 0.000 0.457 171 I N 0.636 121.254 120.570 0.080 0.000 2.783 171 I HA 0.026 4.195 4.170 -0.002 0.000 0.312 171 I C 1.637 177.792 176.117 0.063 0.000 0.988 171 I CA -0.383 60.960 61.300 0.072 0.000 1.182 171 I CB 1.334 39.370 38.000 0.059 0.000 1.368 171 I HN 0.467 nan 8.210 nan 0.000 0.511 172 E N 0.589 120.825 120.200 0.060 0.000 2.204 172 E HA -0.202 4.146 4.350 -0.002 0.000 0.195 172 E C 1.003 177.628 176.600 0.042 0.000 0.990 172 E CA 1.207 57.640 56.400 0.054 0.000 0.821 172 E CB -0.832 28.900 29.700 0.052 0.000 0.750 172 E HN 0.878 nan 8.360 nan 0.000 0.477 173 D N -0.732 119.691 120.400 0.037 0.000 2.349 173 D HA 0.154 4.792 4.640 -0.002 0.000 0.224 173 D C 1.480 177.797 176.300 0.028 0.000 1.029 173 D CA 0.733 54.751 54.000 0.030 0.000 0.879 173 D CB 0.050 40.866 40.800 0.026 0.000 0.906 173 D HN 0.411 nan 8.370 nan 0.000 0.528 174 G N -0.761 108.058 108.800 0.033 0.000 2.234 174 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.235 174 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.235 174 G C 0.539 175.455 174.900 0.027 0.000 0.997 174 G CA 0.290 45.407 45.100 0.029 0.000 0.623 174 G HN 0.573 nan 8.290 nan 0.000 0.514 175 S N -1.225 114.493 115.700 0.030 0.000 2.633 175 S HA 0.639 5.108 4.470 -0.002 0.000 0.257 175 S C 0.087 174.708 174.600 0.036 0.000 1.265 175 S CA 0.532 58.749 58.200 0.029 0.000 0.980 175 S CB 1.399 64.616 63.200 0.029 0.000 1.017 175 S HN 1.265 nan 8.310 nan 0.000 0.577 176 V N 1.687 121.623 119.914 0.037 0.000 2.686 176 V HA 0.467 4.586 4.120 -0.002 0.000 0.306 176 V C -1.214 174.919 176.094 0.064 0.000 1.065 176 V CA -0.598 61.728 62.300 0.044 0.000 0.894 176 V CB 1.949 33.783 31.823 0.018 0.000 1.004 176 V HN 0.902 nan 8.190 nan 0.000 0.424 177 Q N 5.632 125.497 119.800 0.110 0.000 2.360 177 Q HA 0.443 4.782 4.340 -0.002 0.000 0.254 177 Q C -1.075 175.037 176.000 0.187 0.000 0.975 177 Q CA -0.231 55.666 55.803 0.156 0.000 0.912 177 Q CB 1.429 30.281 28.738 0.190 0.000 1.212 177 Q HN 0.709 nan 8.270 nan 0.000 0.452 178 L N 3.396 124.693 121.223 0.123 0.000 2.349 178 L HA 0.694 5.033 4.340 -0.002 0.000 0.275 178 L C -1.029 175.878 176.870 0.060 0.000 1.115 178 L CA 0.138 55.019 54.840 0.068 0.000 0.820 178 L CB 0.651 42.729 42.059 0.032 0.000 1.135 178 L HN 0.860 nan 8.230 nan 0.000 0.445 179 A N 5.231 128.038 122.820 -0.021 0.000 2.545 179 A HA 0.309 4.628 4.320 -0.002 0.000 0.300 179 A C -0.546 176.978 177.584 -0.099 0.000 1.252 179 A CA -0.680 51.211 52.037 -0.244 0.000 0.753 179 A CB 0.276 19.151 19.000 -0.209 0.000 1.144 179 A HN 0.740 nan 8.150 nan 0.000 0.457 180 D N 1.929 122.287 120.400 -0.069 0.000 2.325 180 D HA 0.242 4.881 4.640 -0.002 0.000 0.251 180 D C -0.667 175.649 176.300 0.028 0.000 1.196 180 D CA 0.383 54.417 54.000 0.057 0.000 0.866 180 D CB 0.531 41.482 40.800 0.251 0.000 1.101 180 D HN 0.573 nan 8.370 nan 0.000 0.476 181 H N 2.236 121.045 119.070 -0.436 0.000 2.489 181 H HA 0.277 4.832 4.556 -0.002 0.000 0.322 181 H C -0.733 174.245 175.328 -0.583 0.000 1.091 181 H CA -0.125 55.602 56.048 -0.534 0.000 1.291 181 H CB 0.491 29.552 29.762 -1.168 0.000 1.436 181 H HN 0.289 nan 8.280 nan 0.000 0.480 182 Y N 1.313 121.575 120.300 -0.064 0.000 2.331 182 Y HA 0.336 4.884 4.550 -0.002 0.000 0.334 182 Y C 0.029 175.944 175.900 0.025 0.000 0.960 182 Y CA -0.772 57.337 58.100 0.015 0.000 1.130 182 Y CB 1.651 40.159 38.460 0.080 0.000 1.164 182 Y HN 0.563 nan 8.280 nan 0.000 0.458 183 Q N 1.879 121.765 119.800 0.143 0.000 2.315 183 Q HA 0.772 5.110 4.340 -0.002 0.000 0.273 183 Q C -1.731 174.342 176.000 0.122 0.000 1.053 183 Q CA -0.697 55.196 55.803 0.151 0.000 0.817 183 Q CB 2.054 30.913 28.738 0.202 0.000 1.326 183 Q HN 0.798 nan 8.270 nan 0.000 0.423 184 Q N 2.109 121.975 119.800 0.110 0.000 2.356 184 Q HA 0.622 4.960 4.340 -0.002 0.000 0.270 184 Q C -1.692 174.344 176.000 0.060 0.000 1.058 184 Q CA -0.765 55.072 55.803 0.057 0.000 0.802 184 Q CB 1.739 30.509 28.738 0.054 0.000 1.303 184 Q HN 0.799 nan 8.270 nan 0.000 0.444 185 N N 0.861 119.534 118.700 -0.045 0.000 2.314 185 N HA 0.718 5.457 4.740 -0.002 0.000 0.294 185 N C -1.062 174.428 175.510 -0.033 0.000 1.029 185 N CA -0.273 52.760 53.050 -0.028 0.000 0.845 185 N CB 2.368 40.734 38.487 -0.202 0.000 1.321 185 N HN 0.784 nan 8.380 nan 0.000 0.481 186 T N -1.273 113.395 114.554 0.189 0.000 2.886 186 T HA 0.609 4.957 4.350 -0.002 0.000 0.292 186 T C -3.060 171.851 174.700 0.351 0.000 1.012 186 T CA -2.252 59.980 62.100 0.220 0.000 0.982 186 T CB 2.181 71.131 68.868 0.137 0.000 1.018 186 T HN 0.110 nan 8.240 nan 0.000 0.451 187 P HA 0.373 nan 4.420 nan 0.000 0.275 187 P C 0.656 178.071 177.300 0.191 0.000 1.228 187 P CA -0.629 62.640 63.100 0.282 0.000 0.786 187 P CB 0.929 32.743 31.700 0.190 0.000 0.927 188 I N 0.587 121.252 120.570 0.160 0.000 2.406 188 I HA -0.023 4.146 4.170 -0.002 0.000 0.249 188 I C 1.764 177.930 176.117 0.081 0.000 1.122 188 I CA 1.083 62.449 61.300 0.110 0.000 1.431 188 I CB -0.602 37.450 38.000 0.086 0.000 1.087 188 I HN 0.450 nan 8.210 nan 0.000 0.424 189 G N -0.349 108.494 108.800 0.071 0.000 2.494 189 G HA2 -0.018 3.941 3.960 -0.002 0.000 0.270 189 G HA3 -0.018 3.941 3.960 -0.002 0.000 0.270 189 G C 0.072 175.003 174.900 0.052 0.000 1.423 189 G CA -0.038 45.093 45.100 0.053 0.000 1.055 189 G HN 0.083 nan 8.290 nan 0.000 0.536 190 D N -1.194 119.229 120.400 0.039 0.000 2.431 190 D HA 0.197 4.835 4.640 -0.002 0.000 0.213 190 D C 1.353 177.670 176.300 0.029 0.000 1.130 190 D CA -0.005 54.016 54.000 0.036 0.000 0.834 190 D CB 0.295 41.112 40.800 0.029 0.000 0.985 190 D HN 0.384 nan 8.370 nan 0.000 0.504 191 G N 1.174 109.989 108.800 0.026 0.000 2.651 191 G HA2 0.391 4.350 3.960 -0.002 0.000 0.260 191 G HA3 0.391 4.350 3.960 -0.002 0.000 0.260 191 G C -2.208 172.702 174.900 0.017 0.000 1.216 191 G CA -0.654 44.456 45.100 0.017 0.000 0.913 191 G HN 0.014 nan 8.290 nan 0.000 0.535 192 P HA 0.477 nan 4.420 nan 0.000 0.274 192 P C -0.778 176.517 177.300 -0.008 0.000 1.231 192 P CA -0.477 62.626 63.100 0.004 0.000 0.790 192 P CB 1.670 33.368 31.700 -0.003 0.000 0.951 193 V N 2.111 122.027 119.914 0.003 0.000 3.114 193 V HA 0.283 4.402 4.120 -0.002 0.000 0.308 193 V C -1.098 175.000 176.094 0.007 0.000 1.168 193 V CA -0.981 61.308 62.300 -0.019 0.000 1.015 193 V CB 2.526 34.367 31.823 0.030 0.000 1.050 193 V HN 0.258 nan 8.190 nan 0.000 0.433 194 L N 4.629 125.838 121.223 -0.023 0.000 2.283 194 L HA 0.464 4.803 4.340 -0.002 0.000 0.287 194 L C -0.216 176.715 176.870 0.102 0.000 1.073 194 L CA 0.392 55.230 54.840 -0.002 0.000 0.822 194 L CB 0.612 42.623 42.059 -0.080 0.000 1.186 194 L HN 0.412 nan 8.230 nan 0.000 0.436 195 L N 7.018 128.287 121.223 0.076 0.000 2.292 195 L HA 0.509 4.848 4.340 -0.002 0.000 0.284 195 L C -1.967 174.966 176.870 0.106 0.000 1.065 195 L CA -1.506 53.385 54.840 0.085 0.000 0.806 195 L CB 1.332 43.422 42.059 0.052 0.000 1.175 195 L HN 0.450 nan 8.230 nan 0.000 0.431 196 P HA 0.411 nan 4.420 nan 0.000 0.288 196 P C -1.410 176.087 177.300 0.328 0.000 1.300 196 P CA -0.771 62.570 63.100 0.401 0.000 0.910 196 P CB 1.556 33.552 31.700 0.493 0.000 1.256 197 D N 0.039 120.659 120.400 0.366 0.000 2.387 197 D HA 0.191 4.830 4.640 -0.002 0.000 0.251 197 D C 0.018 176.393 176.300 0.126 0.000 1.141 197 D CA -0.049 54.031 54.000 0.134 0.000 0.987 197 D CB 0.153 40.991 40.800 0.063 0.000 1.116 197 D HN 0.231 nan 8.370 nan 0.000 0.491 198 N N 1.345 120.097 118.700 0.087 0.000 2.458 198 N HA 0.118 4.856 4.740 -0.002 0.000 0.258 198 N C 0.160 175.756 175.510 0.145 0.000 1.219 198 N CA 0.359 53.464 53.050 0.091 0.000 0.902 198 N CB 0.302 38.833 38.487 0.073 0.000 1.076 198 N HN 0.448 nan 8.380 nan 0.000 0.455 199 H N -1.047 118.040 119.070 0.029 0.000 2.950 199 H HA 0.449 5.004 4.556 -0.002 0.000 0.272 199 H C -1.284 174.103 175.328 0.098 0.000 1.495 199 H CA -0.860 55.187 56.048 -0.001 0.000 1.183 199 H CB 0.744 30.401 29.762 -0.176 0.000 1.867 199 H HN 0.557 nan 8.280 nan 0.000 0.597 200 Y N -0.534 119.735 120.300 -0.052 0.000 2.689 200 Y HA 0.719 5.267 4.550 -0.002 0.000 0.333 200 Y C -1.965 173.822 175.900 -0.189 0.000 1.190 200 Y CA -1.442 56.508 58.100 -0.250 0.000 1.063 200 Y CB 1.519 39.729 38.460 -0.418 0.000 1.294 200 Y HN 0.541 nan 8.280 nan 0.000 0.466 201 L N 2.609 123.740 121.223 -0.152 0.000 2.362 201 L HA 0.553 4.892 4.340 -0.002 0.000 0.275 201 L C -0.457 176.345 176.870 -0.113 0.000 0.998 201 L CA -1.024 53.693 54.840 -0.205 0.000 0.820 201 L CB 2.206 44.147 42.059 -0.196 0.000 1.270 201 L HN 0.838 nan 8.230 nan 0.000 0.415 202 S N 1.918 117.551 115.700 -0.112 0.000 2.422 202 S HA 0.565 5.034 4.470 -0.002 0.000 0.308 202 S C -0.183 174.324 174.600 -0.156 0.000 1.097 202 S CA -0.437 57.717 58.200 -0.076 0.000 1.099 202 S CB 0.902 64.126 63.200 0.039 0.000 0.976 202 S HN 0.690 nan 8.310 nan 0.000 0.471 203 T N 2.080 116.461 114.554 -0.288 0.000 2.912 203 T HA 0.623 4.972 4.350 -0.002 0.000 0.288 203 T C -0.818 173.770 174.700 -0.187 0.000 1.030 203 T CA -0.715 61.229 62.100 -0.261 0.000 1.020 203 T CB 1.642 70.294 68.868 -0.359 0.000 1.056 203 T HN 0.730 nan 8.240 nan 0.000 0.480 204 Q N 1.207 120.996 119.800 -0.019 0.000 2.289 204 Q HA 0.596 4.935 4.340 -0.002 0.000 0.270 204 Q C -1.738 174.343 176.000 0.134 0.000 1.038 204 Q CA -0.644 55.209 55.803 0.083 0.000 0.812 204 Q CB 1.998 30.806 28.738 0.117 0.000 1.300 204 Q HN 0.922 nan 8.270 nan 0.000 0.427 205 S N 1.170 116.972 115.700 0.169 0.000 2.540 205 S HA 0.886 5.355 4.470 -0.002 0.000 0.275 205 S C -1.445 173.221 174.600 0.110 0.000 1.123 205 S CA -0.801 57.460 58.200 0.102 0.000 0.907 205 S CB 1.927 65.118 63.200 -0.016 0.000 1.081 205 S HN 0.671 nan 8.310 nan 0.000 0.476 206 A N 2.869 125.718 122.820 0.047 0.000 2.335 206 A HA 0.761 5.080 4.320 -0.002 0.000 0.304 206 A C -0.789 176.774 177.584 -0.035 0.000 1.118 206 A CA -0.720 51.337 52.037 0.034 0.000 0.757 206 A CB 0.490 19.528 19.000 0.064 0.000 1.188 206 A HN 0.788 nan 8.150 nan 0.000 0.460 207 L N 2.373 123.534 121.223 -0.103 0.000 2.307 207 L HA 0.716 5.055 4.340 -0.002 0.000 0.282 207 L C 0.377 177.192 176.870 -0.093 0.000 1.051 207 L CA -0.392 54.316 54.840 -0.220 0.000 0.804 207 L CB 1.550 43.215 42.059 -0.657 0.000 1.197 207 L HN 0.852 nan 8.230 nan 0.000 0.431 208 S N 1.545 117.279 115.700 0.057 0.000 2.794 208 S HA 0.773 5.242 4.470 -0.002 0.000 0.299 208 S C -1.093 173.632 174.600 0.210 0.000 1.179 208 S CA -1.062 57.244 58.200 0.177 0.000 0.838 208 S CB 2.468 65.720 63.200 0.087 0.000 1.206 208 S HN 0.404 nan 8.310 nan 0.000 0.523 209 K N 0.533 121.017 120.400 0.140 0.000 2.426 209 K HA 0.597 4.916 4.320 -0.002 0.000 0.251 209 K C -2.051 174.652 176.600 0.172 0.000 0.941 209 K CA -0.426 55.915 56.287 0.089 0.000 0.808 209 K CB 1.753 34.242 32.500 -0.017 0.000 1.265 209 K HN 0.670 nan 8.250 nan 0.000 0.432 210 D N 3.572 124.180 120.400 0.347 0.000 2.373 210 D HA 0.251 4.890 4.640 -0.002 0.000 0.227 210 D C -1.676 174.668 176.300 0.073 0.000 1.091 210 D CA -2.353 51.718 54.000 0.119 0.000 0.840 210 D CB 1.382 42.169 40.800 -0.021 0.000 1.060 210 D HN 0.179 nan 8.370 nan 0.000 0.502 211 P HA -0.136 nan 4.420 nan 0.000 0.221 211 P C 0.882 178.182 177.300 -0.001 0.000 1.145 211 P CA 1.185 64.301 63.100 0.027 0.000 0.795 211 P CB -0.094 31.616 31.700 0.018 0.000 0.775 212 N N -0.438 118.245 118.700 -0.029 0.000 2.422 212 N HA -0.051 4.688 4.740 -0.002 0.000 0.181 212 N C 0.882 176.343 175.510 -0.082 0.000 1.080 212 N CA 0.137 53.159 53.050 -0.046 0.000 0.893 212 N CB -0.480 37.979 38.487 -0.047 0.000 0.973 212 N HN 0.133 nan 8.380 nan 0.000 0.456 213 E N 1.049 121.162 120.200 -0.144 0.000 2.180 213 E HA 0.174 4.523 4.350 -0.002 0.000 0.283 213 E C 0.507 177.030 176.600 -0.128 0.000 1.061 213 E CA -0.279 55.963 56.400 -0.263 0.000 0.861 213 E CB 0.855 30.114 29.700 -0.735 0.000 1.056 213 E HN 0.219 nan 8.360 nan 0.000 0.407 214 K N 3.487 123.844 120.400 -0.072 0.000 2.314 214 K HA 0.104 4.423 4.320 -0.002 0.000 0.198 214 K C 0.311 176.934 176.600 0.039 0.000 1.045 214 K CA 0.321 56.607 56.287 -0.002 0.000 0.988 214 K CB 0.187 32.686 32.500 -0.002 0.000 0.783 214 K HN 0.355 nan 8.250 nan 0.000 0.484 215 R N 1.385 121.900 120.500 0.024 0.000 2.560 215 R HA 0.075 4.414 4.340 -0.002 0.000 0.270 215 R C -0.202 176.259 176.300 0.269 0.000 1.074 215 R CA -0.525 55.639 56.100 0.107 0.000 1.140 215 R CB 0.364 30.717 30.300 0.088 0.000 1.073 215 R HN -0.091 nan 8.270 nan 0.000 0.527 216 D N 1.859 122.442 120.400 0.305 0.000 2.401 216 D HA 0.008 4.647 4.640 -0.002 0.000 0.254 216 D C -0.477 176.222 176.300 0.664 0.000 1.192 216 D CA 0.783 55.053 54.000 0.451 0.000 0.885 216 D CB 0.326 41.341 40.800 0.359 0.000 1.147 216 D HN 0.510 nan 8.370 nan 0.000 0.478 217 H N 1.451 120.669 119.070 0.247 0.000 2.905 217 H HA 0.489 5.044 4.556 -0.001 0.000 0.280 217 H C -1.527 173.200 175.328 -1.002 0.000 1.445 217 H CA -1.137 54.764 56.048 -0.245 0.000 1.165 217 H CB 0.687 30.365 29.762 -0.140 0.000 1.857 217 H HN 0.425 nan 8.280 nan 0.000 0.567 218 M N 1.695 120.701 119.600 -0.990 0.000 2.322 218 M HA 0.474 4.953 4.480 -0.002 0.000 0.286 218 M C -2.106 174.122 176.300 -0.120 0.000 1.111 218 M CA -0.772 54.118 55.300 -0.683 0.000 0.941 218 M CB 2.286 34.394 32.600 -0.820 0.000 1.671 218 M HN 0.362 nan 8.290 nan 0.000 0.470 219 V N 5.127 125.030 119.914 -0.019 0.000 2.394 219 V HA 0.585 4.703 4.120 -0.002 0.000 0.282 219 V C -0.798 175.301 176.094 0.007 0.000 1.031 219 V CA -0.690 61.609 62.300 -0.001 0.000 0.881 219 V CB 1.456 33.289 31.823 0.017 0.000 0.982 219 V HN 0.786 nan 8.190 nan 0.000 0.451 220 L N 6.272 127.493 121.223 -0.004 0.000 2.365 220 L HA 0.826 5.164 4.340 -0.002 0.000 0.273 220 L C -1.204 175.623 176.870 -0.071 0.000 1.000 220 L CA -0.450 54.391 54.840 0.001 0.000 0.819 220 L CB 1.775 43.918 42.059 0.139 0.000 1.284 220 L HN 0.623 nan 8.230 nan 0.000 0.418 221 L N 4.044 125.216 121.223 -0.084 0.000 2.372 221 L HA 0.662 5.000 4.340 -0.002 0.000 0.274 221 L C -1.090 175.678 176.870 -0.170 0.000 0.988 221 L CA 0.092 54.839 54.840 -0.155 0.000 0.833 221 L CB 1.625 43.618 42.059 -0.110 0.000 1.236 221 L HN 0.835 nan 8.230 nan 0.000 0.410 222 E N 3.619 123.650 120.200 -0.282 0.000 2.293 222 E HA 0.594 4.943 4.350 -0.002 0.000 0.270 222 E C -1.878 174.500 176.600 -0.370 0.000 0.879 222 E CA -0.577 55.701 56.400 -0.203 0.000 0.756 222 E CB 1.503 31.133 29.700 -0.116 0.000 1.208 222 E HN 0.508 nan 8.360 nan 0.000 0.428 223 F N 2.582 122.525 119.950 -0.013 0.000 2.518 223 F HA 0.518 5.044 4.527 -0.002 0.000 0.323 223 F C -0.839 174.939 175.800 -0.036 0.000 1.129 223 F CA -0.682 57.314 58.000 -0.007 0.000 0.920 223 F CB 2.034 41.034 39.000 0.001 0.000 1.160 223 F HN 0.162 nan 8.300 nan 0.000 0.440 224 V N 1.945 121.940 119.914 0.134 0.000 2.686 224 V HA 0.676 4.795 4.120 -0.002 0.000 0.306 224 V C -0.661 175.423 176.094 -0.016 0.000 1.065 224 V CA -0.666 61.642 62.300 0.013 0.000 0.894 224 V CB 2.217 34.014 31.823 -0.044 0.000 1.004 224 V HN 0.753 nan 8.190 nan 0.000 0.424 225 T N 3.243 117.744 114.554 -0.088 0.000 2.928 225 T HA 0.755 5.104 4.350 -0.002 0.000 0.296 225 T C -0.240 174.287 174.700 -0.288 0.000 1.000 225 T CA 0.155 62.163 62.100 -0.153 0.000 0.989 225 T CB 1.430 70.245 68.868 -0.089 0.000 1.005 225 T HN 1.192 nan 8.240 nan 0.000 0.442 226 A N 3.182 125.723 122.820 -0.465 0.000 2.407 226 A HA 0.878 5.197 4.320 -0.002 0.000 0.248 226 A C 0.619 177.885 177.584 -0.531 0.000 1.082 226 A CA 0.188 51.844 52.037 -0.636 0.000 0.785 226 A CB -0.045 18.196 19.000 -1.266 0.000 1.020 226 A HN 1.657 nan 8.150 nan 0.000 0.489 227 A N -0.246 122.180 122.820 -0.657 0.000 2.524 227 A HA 0.776 5.095 4.320 -0.002 0.000 0.303 227 A C 0.642 177.838 177.584 -0.646 0.000 1.195 227 A CA 0.038 51.709 52.037 -0.611 0.000 0.651 227 A CB -0.205 18.430 19.000 -0.609 0.000 1.323 227 A HN 2.667 nan 8.150 nan 0.000 0.479 228 G N -1.247 107.374 108.800 -0.298 0.000 2.137 228 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.237 228 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.237 228 G C -0.082 174.840 174.900 0.037 0.000 1.002 228 G CA 0.647 45.772 45.100 0.042 0.000 0.702 228 G HN 1.278 nan 8.290 nan 0.000 0.515 229 I N 0.000 120.581 120.570 0.018 0.000 2.984 229 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 229 I CA 0.000 61.343 61.300 0.071 0.000 1.566 229 I CB 0.000 37.964 38.000 -0.060 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494