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 3izb_1_L DATA FIRST_RESID 1 DATA SEQUENCE MGKGKPRGLN SARKLRVHRR NNRWAENNYK KRLLGTAFKS SPFGGSSHAK DATA SEQUENCE GIVLEKLGIE SKQPNSAIRK CVRVQLIKNG KKVTAFVPND GCLNFVDEND DATA SEQUENCE EVLLAGFGRK GKAKGDIPGV RFKVVKVSGV SLLALWKEKK EKPRS 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 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 G N 0.857 109.657 108.800 -0.001 0.000 3.075 2 G HA2 0.592 4.552 3.960 -0.000 0.000 0.253 2 G HA3 0.592 4.552 3.960 -0.000 0.000 0.253 2 G C -1.577 173.322 174.900 -0.001 0.000 1.353 2 G CA -0.550 44.549 45.100 -0.001 0.000 1.051 2 G HN 0.607 nan 8.290 nan 0.000 0.553 3 K N -0.214 120.186 120.400 -0.000 0.000 2.219 3 K HA 0.216 4.535 4.320 -0.000 0.000 0.258 3 K C 1.600 178.201 176.600 0.001 0.000 1.008 3 K CA 0.288 56.575 56.287 0.000 0.000 0.928 3 K CB 0.927 33.427 32.500 0.000 0.000 0.983 3 K HN 0.424 nan 8.250 nan 0.000 0.484 4 G N 2.757 111.558 108.800 0.002 0.000 2.418 4 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 4 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 4 G C 0.622 175.524 174.900 0.003 0.000 1.158 4 G CA 0.588 45.689 45.100 0.002 0.000 0.771 4 G HN 0.640 nan 8.290 nan 0.000 0.545 5 K N 1.309 121.711 120.400 0.004 0.000 2.270 5 K HA 0.198 4.518 4.320 -0.000 0.000 0.276 5 K C -1.137 175.465 176.600 0.003 0.000 1.023 5 K CA -1.452 54.838 56.287 0.005 0.000 0.955 5 K CB 1.505 34.009 32.500 0.006 0.000 0.975 5 K HN -0.053 nan 8.250 nan 0.000 0.471 6 P HA -0.104 nan 4.420 nan 0.000 0.233 6 P C -0.888 176.413 177.300 0.002 0.000 1.167 6 P CA 0.789 63.890 63.100 0.002 0.000 0.770 6 P CB 0.221 31.923 31.700 0.002 0.000 0.837 7 R N -2.134 118.368 120.500 0.003 0.000 3.654 7 R HA -0.112 4.228 4.340 -0.000 0.000 0.302 7 R C 1.324 177.626 176.300 0.003 0.000 1.166 7 R CA 0.298 56.399 56.100 0.003 0.000 0.810 7 R CB -3.025 27.277 30.300 0.002 0.000 1.323 7 R HN 0.356 nan 8.270 nan 0.000 0.478 8 G N 0.197 108.998 108.800 0.003 0.000 2.402 8 G HA2 0.141 4.101 3.960 -0.000 0.000 0.216 8 G HA3 0.141 4.101 3.960 -0.000 0.000 0.216 8 G C 0.797 175.699 174.900 0.002 0.000 1.162 8 G CA 1.230 46.331 45.100 0.003 0.000 0.777 8 G HN 0.195 nan 8.290 nan 0.000 0.539 9 L N -3.511 117.713 121.223 0.003 0.000 2.966 9 L HA -0.087 4.253 4.340 -0.000 0.000 0.278 9 L C -0.984 175.888 176.870 0.003 0.000 0.771 9 L CA -0.436 54.405 54.840 0.003 0.000 1.137 9 L CB -0.654 41.406 42.059 0.002 0.000 1.812 9 L HN 0.413 nan 8.230 nan 0.000 0.398 10 N N 0.987 119.689 118.700 0.002 0.000 2.608 10 N HA -0.077 4.662 4.740 -0.000 0.000 0.273 10 N C 0.143 175.655 175.510 0.003 0.000 1.133 10 N CA 1.330 54.381 53.050 0.002 0.000 0.726 10 N CB -0.710 37.779 38.487 0.002 0.000 0.890 10 N HN 1.015 nan 8.380 nan 0.000 0.548 11 S N -3.027 112.675 115.700 0.003 0.000 3.608 11 S HA -0.085 4.385 4.470 -0.000 0.000 0.382 11 S C 0.197 174.800 174.600 0.005 0.000 0.945 11 S CA 0.675 58.876 58.200 0.003 0.000 1.256 11 S CB -1.523 61.678 63.200 0.002 0.000 0.913 11 S HN 1.339 nan 8.310 nan 0.000 0.518 12 A N 1.561 124.384 122.820 0.006 0.000 2.486 12 A HA 0.927 5.247 4.320 -0.000 0.000 0.277 12 A C 1.221 178.810 177.584 0.009 0.000 1.282 12 A CA -0.037 52.005 52.037 0.008 0.000 0.784 12 A CB 0.626 19.630 19.000 0.007 0.000 1.350 12 A HN 1.327 nan 8.150 nan 0.000 0.454 13 R N -1.581 118.925 120.500 0.011 0.000 3.862 13 R HA -0.159 4.181 4.340 -0.000 0.000 0.470 13 R C 0.942 177.252 176.300 0.016 0.000 0.879 13 R CA 1.812 57.919 56.100 0.012 0.000 1.508 13 R CB -1.426 28.879 30.300 0.008 0.000 2.170 13 R HN 0.790 nan 8.270 nan 0.000 0.496 14 K N 0.687 121.097 120.400 0.017 0.000 2.148 14 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 14 K C 1.911 178.533 176.600 0.037 0.000 1.050 14 K CA 1.222 57.521 56.287 0.020 0.000 0.942 14 K CB -0.301 32.207 32.500 0.013 0.000 0.724 14 K HN 0.261 nan 8.250 nan 0.000 0.446 15 L N 1.927 123.175 121.223 0.042 0.000 2.079 15 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 15 L C 2.191 179.106 176.870 0.075 0.000 1.081 15 L CA 1.659 56.538 54.840 0.064 0.000 0.752 15 L CB -0.276 41.810 42.059 0.046 0.000 0.896 15 L HN 0.043 nan 8.230 nan 0.000 0.433 16 R N -1.338 119.192 120.500 0.049 0.000 2.148 16 R HA -0.050 4.289 4.340 -0.000 0.000 0.223 16 R C 2.038 178.371 176.300 0.055 0.000 1.088 16 R CA 1.232 57.356 56.100 0.040 0.000 0.985 16 R CB -0.364 29.950 30.300 0.023 0.000 0.880 16 R HN 0.352 nan 8.270 nan 0.000 0.451 17 V N -0.019 119.935 119.914 0.066 0.000 2.343 17 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 17 V C 2.236 178.404 176.094 0.124 0.000 1.051 17 V CA 2.002 64.343 62.300 0.068 0.000 1.036 17 V CB -0.874 30.978 31.823 0.047 0.000 0.654 17 V HN 0.457 nan 8.190 nan 0.000 0.451 18 H N 0.535 119.615 119.070 0.016 0.000 2.389 18 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 18 H C 2.656 177.999 175.328 0.026 0.000 1.081 18 H CA 1.484 57.544 56.048 0.021 0.000 1.345 18 H CB 0.207 29.979 29.762 0.017 0.000 1.393 18 H HN 0.328 nan 8.280 nan 0.000 0.520 19 R N 0.342 120.872 120.500 0.049 0.000 2.081 19 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 19 R C 2.679 178.984 176.300 0.008 0.000 1.131 19 R CA 1.746 57.819 56.100 -0.045 0.000 0.960 19 R CB -0.199 30.084 30.300 -0.028 0.000 0.856 19 R HN 0.533 nan 8.270 nan 0.000 0.436 20 R N 0.755 121.281 120.500 0.043 0.000 2.081 20 R HA -0.049 4.290 4.340 -0.000 0.000 0.235 20 R C 1.653 178.006 176.300 0.089 0.000 1.131 20 R CA 1.620 57.746 56.100 0.044 0.000 0.960 20 R CB -0.580 29.732 30.300 0.020 0.000 0.856 20 R HN 0.178 nan 8.270 nan 0.000 0.436 21 N N 1.475 120.247 118.700 0.119 0.000 2.142 21 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 21 N C 1.314 176.921 175.510 0.162 0.000 1.023 21 N CA 1.619 54.768 53.050 0.165 0.000 0.852 21 N CB -0.497 38.092 38.487 0.169 0.000 0.998 21 N HN 0.505 nan 8.380 nan 0.000 0.424 22 N N 0.912 119.673 118.700 0.102 0.000 2.289 22 N HA -0.153 4.587 4.740 -0.000 0.000 0.184 22 N C 1.570 177.121 175.510 0.068 0.000 1.016 22 N CA 0.807 53.894 53.050 0.062 0.000 0.872 22 N CB -0.082 38.394 38.487 -0.018 0.000 0.973 22 N HN 0.314 nan 8.380 nan 0.000 0.433 23 R N -0.570 119.994 120.500 0.107 0.000 2.250 23 R HA 0.032 4.371 4.340 -0.000 0.000 0.194 23 R C -0.127 176.267 176.300 0.157 0.000 0.927 23 R CA -0.469 55.686 56.100 0.092 0.000 1.052 23 R CB 0.117 30.442 30.300 0.043 0.000 1.055 23 R HN 0.117 nan 8.270 nan 0.000 0.537 24 W N 1.919 123.218 121.300 -0.003 0.000 2.703 24 W HA -0.042 4.618 4.660 0.000 0.000 0.356 24 W C 0.611 177.130 176.519 -0.000 0.000 1.361 24 W CA -0.185 57.161 57.345 0.000 0.000 1.322 24 W CB -0.017 29.446 29.460 0.005 0.000 1.402 24 W HN 0.173 nan 8.180 nan 0.000 0.579 25 A N 4.907 127.834 122.820 0.179 0.000 1.855 25 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 25 A C 1.331 178.868 177.584 -0.078 0.000 1.191 25 A CA 1.472 53.532 52.037 0.037 0.000 0.613 25 A CB -0.813 18.227 19.000 0.068 0.000 0.829 25 A HN 0.735 nan 8.150 nan 0.000 0.442 26 E N 0.914 121.073 120.200 -0.069 0.000 2.766 26 E HA 0.061 4.411 4.350 -0.000 0.000 0.261 26 E C -0.737 175.665 176.600 -0.331 0.000 1.427 26 E CA -0.651 55.677 56.400 -0.120 0.000 1.085 26 E CB -0.079 29.636 29.700 0.024 0.000 1.074 26 E HN 0.445 nan 8.360 nan 0.000 0.651 27 N N 1.416 119.983 118.700 -0.222 0.000 2.513 27 N HA -0.028 4.712 4.740 -0.000 0.000 0.268 27 N C 0.039 175.332 175.510 -0.361 0.000 1.180 27 N CA -0.028 52.872 53.050 -0.249 0.000 0.948 27 N CB 0.637 39.057 38.487 -0.111 0.000 1.083 27 N HN 0.472 nan 8.380 nan 0.000 0.455 28 N N 0.987 119.413 118.700 -0.458 0.000 2.254 28 N HA -0.086 4.654 4.740 -0.000 0.000 0.252 28 N C 0.159 175.547 175.510 -0.202 0.000 1.311 28 N CA 0.020 52.665 53.050 -0.674 0.000 0.931 28 N CB -0.314 37.883 38.487 -0.483 0.000 1.088 28 N HN 0.526 nan 8.380 nan 0.000 0.421 29 Y N 0.881 121.156 120.300 -0.041 0.000 2.804 29 Y HA 0.290 4.840 4.550 -0.000 0.000 0.338 29 Y C 1.303 177.222 175.900 0.033 0.000 1.252 29 Y CA 0.508 58.647 58.100 0.064 0.000 1.576 29 Y CB -1.844 nan 38.460 nan 0.000 1.223 29 Y HN 0.814 nan 8.280 nan 0.000 0.536 30 K N 0.652 121.095 120.400 0.072 0.000 2.373 30 K HA 0.242 4.562 4.320 -0.000 0.000 0.170 30 K C 0.271 176.889 176.600 0.030 0.000 1.479 30 K CA 3.117 59.441 56.287 0.062 0.000 0.737 30 K CB -1.775 nan 32.500 nan 0.000 0.601 30 K HN 2.792 nan 8.250 nan 0.000 0.972 31 K N -0.789 119.627 120.400 0.026 0.000 2.498 31 K HA 0.872 5.192 4.320 -0.000 0.000 0.254 31 K C 0.293 176.898 176.600 0.009 0.000 0.933 31 K CA 0.874 57.162 56.287 0.002 0.000 0.806 31 K CB 1.442 nan 32.500 nan 0.000 1.301 31 K HN 2.188 nan 8.250 nan 0.000 0.432 32 R N 0.790 121.287 120.500 -0.004 0.000 2.499 32 R HA 0.626 4.966 4.340 -0.000 0.000 0.252 32 R C 1.176 177.470 176.300 -0.011 0.000 1.309 32 R CA 0.718 56.818 56.100 -0.000 0.000 1.425 32 R CB -1.218 nan 30.300 nan 0.000 1.392 32 R HN 1.811 nan 8.270 nan 0.000 0.766 33 L N -0.749 120.465 121.223 -0.016 0.000 2.044 33 L HA 0.819 5.158 4.340 -0.000 0.000 0.205 33 L C 1.527 178.387 176.870 -0.015 0.000 1.075 33 L CA 2.206 57.034 54.840 -0.020 0.000 0.747 33 L CB -0.782 nan 42.059 nan 0.000 0.903 33 L HN 1.963 nan 8.230 nan 0.000 0.435 34 L N -2.512 118.704 121.223 -0.011 0.000 4.338 34 L HA 0.711 5.050 4.340 -0.000 0.000 0.261 34 L C -0.361 176.506 176.870 -0.004 0.000 1.038 34 L CA -0.130 54.707 54.840 -0.006 0.000 1.142 34 L CB -0.015 nan 42.059 nan 0.000 1.928 34 L HN 1.633 nan 8.230 nan 0.000 0.545 35 G N -0.117 108.688 108.800 0.009 0.000 2.650 35 G HA2 1.213 5.173 3.960 -0.000 0.000 0.310 35 G HA3 1.213 5.173 3.960 -0.000 0.000 0.310 35 G C -0.044 174.879 174.900 0.039 0.000 1.270 35 G CA 0.738 45.852 45.100 0.022 0.000 0.810 35 G HN 2.838 nan 8.290 nan 0.000 0.493 36 T N -2.538 112.053 114.554 0.061 0.000 2.626 36 T HA 1.034 5.383 4.350 -0.000 0.000 0.299 36 T C -0.123 174.651 174.700 0.124 0.000 1.181 36 T CA 0.262 62.421 62.100 0.099 0.000 1.053 36 T CB 1.032 nan 68.868 nan 0.000 1.566 36 T HN 2.622 nan 8.240 nan 0.000 0.486 37 A N -0.750 122.199 122.820 0.216 0.000 2.432 37 A HA 0.344 4.664 4.320 -0.000 0.000 0.685 37 A C 0.286 178.089 177.584 0.367 0.000 0.138 37 A CA -0.018 52.191 52.037 0.286 0.000 0.030 37 A CB -1.673 nan 19.000 nan 0.000 3.969 37 A HN 1.385 nan 8.150 nan 0.000 0.548 38 F N 0.913 120.884 119.950 0.035 0.000 2.186 38 F HA 0.108 4.635 4.527 -0.000 0.000 0.299 38 F C 1.560 177.382 175.800 0.038 0.000 1.090 38 F CA 2.208 60.230 58.000 0.037 0.000 1.307 38 F CB -0.168 38.850 39.000 0.030 0.000 1.019 38 F HN 0.763 nan 8.300 nan 0.000 0.489 39 K N 0.949 121.489 120.400 0.233 0.000 2.463 39 K HA 0.443 4.763 4.320 -0.000 0.000 0.255 39 K C -1.239 175.425 176.600 0.107 0.000 0.942 39 K CA -0.360 56.010 56.287 0.138 0.000 0.814 39 K CB 1.672 34.233 32.500 0.101 0.000 1.122 39 K HN 0.035 nan 8.250 nan 0.000 0.425 40 S N 1.756 117.508 115.700 0.086 0.000 2.605 40 S HA 0.245 4.715 4.470 -0.000 0.000 0.308 40 S C -0.744 173.881 174.600 0.041 0.000 1.113 40 S CA -0.838 57.397 58.200 0.058 0.000 1.049 40 S CB 1.597 64.827 63.200 0.051 0.000 1.001 40 S HN 0.452 nan 8.310 nan 0.000 0.480 41 S N 4.615 120.334 115.700 0.031 0.000 2.474 41 S HA 0.514 4.984 4.470 -0.000 0.000 0.320 41 S C -2.701 171.895 174.600 -0.006 0.000 1.067 41 S CA -1.420 56.791 58.200 0.017 0.000 1.127 41 S CB 0.170 63.394 63.200 0.040 0.000 0.971 41 S HN 0.637 nan 8.310 nan 0.000 0.472 42 P HA 0.333 nan 4.420 nan 0.000 0.296 42 P C -0.968 176.191 177.300 -0.235 0.000 1.306 42 P CA -0.668 62.300 63.100 -0.219 0.000 0.818 42 P CB 0.519 32.089 31.700 -0.216 0.000 0.969 43 F N 1.020 120.881 119.950 -0.147 0.000 2.391 43 F HA 0.764 5.291 4.527 -0.000 0.000 0.359 43 F C 0.247 175.949 175.800 -0.163 0.000 1.122 43 F CA -1.021 56.865 58.000 -0.191 0.000 1.120 43 F CB 0.785 39.661 39.000 -0.206 0.000 1.142 43 F HN 0.310 nan 8.300 nan 0.000 0.483 44 G N 1.008 109.702 108.800 -0.177 0.000 2.481 44 G HA2 0.568 4.527 3.960 -0.000 0.000 0.315 44 G HA3 0.568 4.527 3.960 -0.000 0.000 0.315 44 G C -0.728 174.124 174.900 -0.079 0.000 1.231 44 G CA -1.102 43.901 45.100 -0.162 0.000 0.968 44 G HN 1.092 nan 8.290 nan 0.000 0.482 45 G N -0.606 108.171 108.800 -0.039 0.000 4.370 45 G HA2 0.461 4.420 3.960 -0.000 0.000 0.295 45 G HA3 0.461 4.420 3.960 -0.000 0.000 0.295 45 G C -0.650 174.252 174.900 0.004 0.000 1.312 45 G CA 0.130 45.228 45.100 -0.004 0.000 0.845 45 G HN 0.943 nan 8.290 nan 0.000 0.531 46 S N 0.514 116.219 115.700 0.009 0.000 2.689 46 S HA 0.664 5.134 4.470 -0.000 0.000 0.274 46 S C -0.461 174.176 174.600 0.062 0.000 1.176 46 S CA -0.343 57.874 58.200 0.030 0.000 1.014 46 S CB 1.076 64.281 63.200 0.010 0.000 1.071 46 S HN 0.923 nan 8.310 nan 0.000 0.478 47 S N 3.811 119.563 115.700 0.088 0.000 2.552 47 S HA 0.774 5.244 4.470 -0.000 0.000 0.314 47 S C -0.758 173.937 174.600 0.157 0.000 1.099 47 S CA -0.606 57.660 58.200 0.111 0.000 1.070 47 S CB 1.328 64.580 63.200 0.086 0.000 0.998 47 S HN 0.871 nan 8.310 nan 0.000 0.474 48 H N 1.307 120.399 119.070 0.036 0.000 2.959 48 H HA 0.818 5.374 4.556 -0.000 0.000 0.296 48 H C -1.258 174.086 175.328 0.026 0.000 1.421 48 H CA -0.111 55.953 56.048 0.026 0.000 1.206 48 H CB 1.721 31.495 29.762 0.021 0.000 1.891 48 H HN 1.000 nan 8.280 nan 0.000 0.573 49 A N 1.696 124.092 122.820 -0.706 0.000 2.393 49 A HA 0.650 4.969 4.320 -0.000 0.000 0.306 49 A C -1.076 176.367 177.584 -0.236 0.000 1.050 49 A CA -0.766 51.071 52.037 -0.334 0.000 0.724 49 A CB 1.340 20.180 19.000 -0.266 0.000 1.248 49 A HN 0.567 nan 8.150 nan 0.000 0.424 50 K N 0.553 120.918 120.400 -0.058 0.000 2.352 50 K HA 0.656 4.976 4.320 -0.000 0.000 0.240 50 K C 0.505 177.100 176.600 -0.009 0.000 1.017 50 K CA -0.552 55.739 56.287 0.007 0.000 0.851 50 K CB 2.238 34.765 32.500 0.046 0.000 1.261 50 K HN 0.841 nan 8.250 nan 0.000 0.451 51 G N 0.328 109.131 108.800 0.005 0.000 2.535 51 G HA2 0.362 4.322 3.960 -0.000 0.000 0.282 51 G HA3 0.362 4.322 3.960 -0.000 0.000 0.282 51 G C 0.166 175.065 174.900 -0.002 0.000 1.350 51 G CA -0.258 44.841 45.100 -0.002 0.000 1.039 51 G HN 0.628 nan 8.290 nan 0.000 0.509 52 I N -2.799 117.768 120.570 -0.004 0.000 4.305 52 I HA 0.625 4.795 4.170 -0.000 0.000 0.258 52 I C -0.413 175.701 176.117 -0.005 0.000 0.792 52 I CA -0.244 61.054 61.300 -0.005 0.000 2.590 52 I CB 0.915 38.912 38.000 -0.005 0.000 1.507 52 I HN 0.389 nan 8.210 nan 0.000 0.504 53 V N 0.676 120.587 119.914 -0.005 0.000 3.182 53 V HA 0.296 4.416 4.120 -0.000 0.000 0.308 53 V C 0.742 176.833 176.094 -0.004 0.000 1.240 53 V CA -0.720 61.577 62.300 -0.005 0.000 1.063 53 V CB 2.154 33.973 31.823 -0.007 0.000 1.076 53 V HN 0.500 nan 8.190 nan 0.000 0.446 54 L N 0.766 121.986 121.223 -0.005 0.000 2.127 54 L HA -0.067 4.272 4.340 -0.000 0.000 0.211 54 L C 1.795 178.663 176.870 -0.003 0.000 1.089 54 L CA 1.468 56.306 54.840 -0.004 0.000 0.757 54 L CB -0.140 41.917 42.059 -0.004 0.000 0.899 54 L HN 0.706 nan 8.230 nan 0.000 0.434 55 E N -1.022 119.176 120.200 -0.004 0.000 2.473 55 E HA 0.055 4.404 4.350 -0.000 0.000 0.204 55 E C 0.968 177.566 176.600 -0.003 0.000 0.994 55 E CA 0.194 56.592 56.400 -0.003 0.000 0.945 55 E CB 0.579 30.277 29.700 -0.003 0.000 0.990 55 E HN 0.289 nan 8.360 nan 0.000 0.493 56 K N 0.259 120.657 120.400 -0.003 0.000 3.908 56 K HA 0.535 4.855 4.320 -0.000 0.000 0.232 56 K C -0.398 176.200 176.600 -0.004 0.000 1.059 56 K CA -0.381 55.904 56.287 -0.003 0.000 1.818 56 K CB 0.475 32.974 32.500 -0.003 0.000 2.817 56 K HN -0.032 nan 8.250 nan 0.000 0.754 57 L N -2.572 118.648 121.223 -0.004 0.000 3.114 57 L HA 0.465 4.805 4.340 -0.000 0.000 0.253 57 L C -1.554 175.313 176.870 -0.006 0.000 0.976 57 L CA 0.631 55.468 54.840 -0.005 0.000 1.050 57 L CB 1.006 43.062 42.059 -0.005 0.000 1.514 57 L HN 0.702 nan 8.230 nan 0.000 0.403 58 G N 1.325 110.120 108.800 -0.008 0.000 2.339 58 G HA2 0.492 4.452 3.960 -0.000 0.000 0.381 58 G HA3 0.492 4.452 3.960 -0.000 0.000 0.381 58 G C -2.216 172.676 174.900 -0.014 0.000 1.400 58 G CA -0.185 44.909 45.100 -0.011 0.000 1.002 58 G HN 1.690 nan 8.290 nan 0.000 0.633 59 I N 0.212 120.771 120.570 -0.019 0.000 2.590 59 I HA 0.588 4.758 4.170 -0.000 0.000 0.283 59 I C -0.699 175.400 176.117 -0.030 0.000 1.154 59 I CA -0.501 60.783 61.300 -0.026 0.000 1.067 59 I CB 1.648 39.630 38.000 -0.030 0.000 1.243 59 I HN 0.544 nan 8.210 nan 0.000 0.451 60 E N 3.682 123.865 120.200 -0.028 0.000 2.318 60 E HA 0.486 4.836 4.350 -0.000 0.000 0.265 60 E C -0.461 176.117 176.600 -0.037 0.000 1.069 60 E CA -0.329 56.054 56.400 -0.028 0.000 0.893 60 E CB 1.141 30.829 29.700 -0.020 0.000 1.076 60 E HN 0.433 nan 8.360 nan 0.000 0.414 61 S N 1.127 116.807 115.700 -0.033 0.000 2.499 61 S HA 0.410 4.879 4.470 -0.000 0.000 0.279 61 S C -0.684 173.906 174.600 -0.018 0.000 1.219 61 S CA -0.608 57.575 58.200 -0.030 0.000 1.062 61 S CB 0.147 63.335 63.200 -0.021 0.000 0.978 61 S HN 0.319 nan 8.310 nan 0.000 0.489 62 K N 2.134 122.538 120.400 0.007 0.000 2.433 62 K HA 0.446 4.766 4.320 -0.000 0.000 0.252 62 K C -1.256 175.406 176.600 0.104 0.000 1.015 62 K CA -0.901 55.411 56.287 0.042 0.000 0.860 62 K CB 1.918 34.447 32.500 0.048 0.000 1.359 62 K HN 0.605 nan 8.250 nan 0.000 0.452 63 Q N 1.608 121.522 119.800 0.189 0.000 2.263 63 Q HA 0.374 4.714 4.340 -0.000 0.000 0.266 63 Q C -2.815 173.298 176.000 0.188 0.000 1.002 63 Q CA -1.958 53.971 55.803 0.210 0.000 0.790 63 Q CB 2.334 31.249 28.738 0.295 0.000 1.272 63 Q HN 0.157 nan 8.270 nan 0.000 0.435 64 P HA 0.271 nan 4.420 nan 0.000 0.278 64 P C -1.371 175.929 177.300 -0.001 0.000 1.238 64 P CA -0.270 62.867 63.100 0.062 0.000 0.794 64 P CB 0.768 32.493 31.700 0.041 0.000 0.955 65 N N 0.106 118.781 118.700 -0.042 0.000 2.235 65 N HA 0.275 5.015 4.740 -0.000 0.000 0.293 65 N C -1.186 174.227 175.510 -0.162 0.000 1.083 65 N CA -0.483 52.488 53.050 -0.132 0.000 0.801 65 N CB 1.739 40.115 38.487 -0.185 0.000 1.559 65 N HN 0.085 nan 8.380 nan 0.000 0.472 66 S N 0.317 115.862 115.700 -0.258 0.000 2.438 66 S HA 0.700 5.169 4.470 -0.000 0.000 0.293 66 S C -0.125 174.202 174.600 -0.454 0.000 1.141 66 S CA -0.610 57.408 58.200 -0.304 0.000 1.080 66 S CB 0.237 63.241 63.200 -0.326 0.000 0.978 66 S HN 0.621 nan 8.310 nan 0.000 0.479 67 A N 4.707 127.350 122.820 -0.295 0.000 2.332 67 A HA 0.482 4.802 4.320 -0.000 0.000 0.258 67 A C 1.340 178.776 177.584 -0.247 0.000 1.087 67 A CA -0.437 51.451 52.037 -0.248 0.000 0.802 67 A CB 0.009 18.939 19.000 -0.116 0.000 1.042 67 A HN 0.944 nan 8.150 nan 0.000 0.489 68 I N 0.196 120.688 120.570 -0.129 0.000 2.179 68 I HA -0.115 4.055 4.170 -0.000 0.000 0.242 68 I C 1.671 177.792 176.117 0.006 0.000 1.088 68 I CA 0.985 62.297 61.300 0.020 0.000 1.357 68 I CB -0.035 38.020 38.000 0.092 0.000 1.051 68 I HN 0.519 nan 8.210 nan 0.000 0.409 69 R N 3.000 123.494 120.500 -0.011 0.000 3.268 69 R HA 0.032 4.372 4.340 -0.000 0.000 0.217 69 R C -0.283 175.999 176.300 -0.029 0.000 1.568 69 R CA -0.218 55.876 56.100 -0.010 0.000 1.322 69 R CB -0.668 29.631 30.300 -0.003 0.000 1.280 69 R HN 0.179 nan 8.270 nan 0.000 0.667 70 K N 2.408 122.789 120.400 -0.032 0.000 2.326 70 K HA -0.227 4.093 4.320 -0.000 0.000 0.241 70 K C -0.694 175.878 176.600 -0.047 0.000 1.208 70 K CA 1.040 57.301 56.287 -0.044 0.000 1.219 70 K CB -0.607 31.878 32.500 -0.025 0.000 0.717 70 K HN 0.769 nan 8.250 nan 0.000 0.526 71 C N 0.668 119.927 119.300 -0.068 0.000 3.283 71 C HA 0.560 5.020 4.460 -0.000 0.000 0.359 71 C C -1.129 173.815 174.990 -0.077 0.000 1.160 71 C CA -1.204 57.780 59.018 -0.057 0.000 1.232 71 C CB 0.861 28.575 27.740 -0.043 0.000 1.571 71 C HN 0.363 nan 8.230 nan 0.000 0.522 72 V N 4.240 124.118 119.914 -0.059 0.000 2.487 72 V HA 0.887 5.007 4.120 -0.000 0.000 0.298 72 V C -0.314 175.758 176.094 -0.037 0.000 1.028 72 V CA -0.197 62.066 62.300 -0.060 0.000 0.860 72 V CB 1.705 33.495 31.823 -0.056 0.000 0.991 72 V HN 1.005 nan 8.190 nan 0.000 0.427 73 R N 2.176 122.661 120.500 -0.025 0.000 2.810 73 R HA 0.632 4.972 4.340 -0.000 0.000 0.266 73 R C -1.300 175.008 176.300 0.013 0.000 1.061 73 R CA -0.844 55.253 56.100 -0.006 0.000 0.943 73 R CB 1.945 32.244 30.300 -0.002 0.000 1.237 73 R HN 0.436 nan 8.270 nan 0.000 0.459 74 V N 1.671 121.602 119.914 0.029 0.000 2.472 74 V HA 0.466 4.586 4.120 -0.000 0.000 0.290 74 V C -1.094 175.045 176.094 0.075 0.000 1.037 74 V CA -0.309 62.025 62.300 0.057 0.000 0.908 74 V CB 1.574 33.428 31.823 0.052 0.000 0.985 74 V HN 0.535 nan 8.190 nan 0.000 0.454 75 Q N 4.230 124.108 119.800 0.130 0.000 2.377 75 Q HA 0.604 4.944 4.340 -0.000 0.000 0.271 75 Q C -0.969 175.113 176.000 0.137 0.000 1.077 75 Q CA -0.472 55.440 55.803 0.183 0.000 0.820 75 Q CB 1.962 30.918 28.738 0.363 0.000 1.347 75 Q HN 0.739 nan 8.270 nan 0.000 0.444 76 L N 1.735 123.000 121.223 0.069 0.000 2.399 76 L HA 0.577 4.917 4.340 -0.000 0.000 0.265 76 L C -1.009 175.719 176.870 -0.236 0.000 1.089 76 L CA -0.145 54.683 54.840 -0.020 0.000 0.802 76 L CB 0.766 42.856 42.059 0.051 0.000 1.180 76 L HN 0.666 nan 8.230 nan 0.000 0.454 77 I N 2.783 123.183 120.570 -0.284 0.000 2.433 77 I HA 0.348 4.518 4.170 -0.000 0.000 0.292 77 I C -0.319 175.619 176.117 -0.298 0.000 1.001 77 I CA -0.972 60.017 61.300 -0.519 0.000 1.119 77 I CB 1.631 39.413 38.000 -0.364 0.000 1.289 77 I HN 0.548 nan 8.210 nan 0.000 0.438 78 K N 4.243 124.456 120.400 -0.313 0.000 2.148 78 K HA 0.537 4.857 4.320 -0.000 0.000 0.239 78 K C -0.553 175.956 176.600 -0.152 0.000 1.018 78 K CA -0.478 55.690 56.287 -0.198 0.000 0.923 78 K CB 0.448 32.828 32.500 -0.199 0.000 1.117 78 K HN 0.619 nan 8.250 nan 0.000 0.477 79 N N -1.513 117.124 118.700 -0.106 0.000 5.666 79 N HA -0.126 4.614 4.740 -0.000 0.000 0.384 79 N C -0.411 175.063 175.510 -0.060 0.000 1.377 79 N CA 0.827 53.833 53.050 -0.074 0.000 2.414 79 N CB -0.801 37.649 38.487 -0.061 0.000 0.602 79 N HN 0.764 nan 8.380 nan 0.000 0.643 80 G N -0.227 108.548 108.800 -0.041 0.000 2.507 80 G HA2 0.500 4.459 3.960 -0.000 0.000 0.271 80 G HA3 0.500 4.459 3.960 -0.000 0.000 0.271 80 G C 0.211 175.096 174.900 -0.025 0.000 1.189 80 G CA 0.635 45.716 45.100 -0.032 0.000 0.859 80 G HN 1.084 nan 8.290 nan 0.000 0.542 81 K N -0.832 119.557 120.400 -0.018 0.000 1.737 81 K HA -0.223 4.097 4.320 -0.000 0.000 0.650 81 K C -0.516 176.081 176.600 -0.004 0.000 1.663 81 K CA 1.213 57.495 56.287 -0.008 0.000 1.222 81 K CB -0.379 32.120 32.500 -0.001 0.000 2.057 81 K HN 1.083 nan 8.250 nan 0.000 0.640 82 K N -1.584 118.824 120.400 0.013 0.000 2.772 82 K HA 0.590 4.909 4.320 -0.000 0.000 0.292 82 K C -1.823 174.804 176.600 0.045 0.000 1.049 82 K CA -0.511 55.796 56.287 0.033 0.000 0.846 82 K CB 1.129 33.657 32.500 0.047 0.000 1.514 82 K HN 0.603 nan 8.250 nan 0.000 0.373 83 V N -0.392 119.560 119.914 0.062 0.000 3.147 83 V HA 0.763 4.883 4.120 -0.000 0.000 0.299 83 V C -1.186 174.954 176.094 0.078 0.000 1.302 83 V CA -0.233 62.103 62.300 0.061 0.000 1.015 83 V CB 2.027 33.879 31.823 0.049 0.000 1.086 83 V HN 1.070 nan 8.190 nan 0.000 0.437 84 T N 0.923 115.521 114.554 0.072 0.000 2.977 84 T HA 0.777 5.126 4.350 -0.000 0.000 0.345 84 T C -0.369 174.364 174.700 0.055 0.000 1.562 84 T CA 0.742 62.882 62.100 0.067 0.000 1.090 84 T CB 1.703 70.624 68.868 0.089 0.000 1.383 84 T HN 1.351 nan 8.240 nan 0.000 0.484 85 A N 3.085 125.934 122.820 0.048 0.000 2.970 85 A HA 0.721 5.041 4.320 -0.000 0.000 0.197 85 A C 1.361 179.000 177.584 0.090 0.000 1.411 85 A CA 0.164 52.250 52.037 0.082 0.000 1.518 85 A CB -1.045 18.023 19.000 0.114 0.000 1.658 85 A HN 1.082 nan 8.150 nan 0.000 0.539 86 F N 1.068 121.029 119.950 0.018 0.000 1.997 86 F HA -0.107 4.420 4.527 -0.000 0.000 0.296 86 F C 1.582 177.395 175.800 0.022 0.000 1.160 86 F CA 2.762 60.771 58.000 0.014 0.000 1.176 86 F CB -0.643 38.358 39.000 0.003 0.000 0.964 86 F HN 0.135 nan 8.300 nan 0.000 0.484 87 V N 0.067 119.597 119.914 -0.640 0.000 2.790 87 V HA 0.231 4.351 4.120 -0.000 0.000 0.204 87 V C -1.603 174.362 176.094 -0.216 0.000 1.189 87 V CA 0.172 62.215 62.300 -0.429 0.000 1.268 87 V CB -1.545 29.945 31.823 -0.555 0.000 0.913 87 V HN 0.318 nan 8.190 nan 0.000 0.502 88 P HA 0.309 nan 4.420 nan 0.000 0.350 88 P C -1.398 175.790 177.300 -0.187 0.000 1.178 88 P CA -0.777 62.145 63.100 -0.295 0.000 0.790 88 P CB 1.267 32.878 31.700 -0.148 0.000 1.448 89 N N 1.149 119.771 118.700 -0.129 0.000 2.457 89 N HA 0.229 4.969 4.740 -0.000 0.000 0.250 89 N C -1.126 174.330 175.510 -0.090 0.000 0.982 89 N CA -0.010 53.008 53.050 -0.054 0.000 0.941 89 N CB 0.621 39.099 38.487 -0.016 0.000 1.120 89 N HN 0.253 nan 8.380 nan 0.000 0.505 90 D N 1.061 121.352 120.400 -0.181 0.000 2.408 90 D HA 0.258 4.897 4.640 -0.000 0.000 0.243 90 D C 0.363 176.593 176.300 -0.116 0.000 1.075 90 D CA -0.382 53.489 54.000 -0.215 0.000 0.832 90 D CB 2.176 42.573 40.800 -0.672 0.000 1.162 90 D HN 0.420 nan 8.370 nan 0.000 0.515 91 G N 0.692 109.501 108.800 0.015 0.000 2.372 91 G HA2 0.473 4.433 3.960 -0.000 0.000 0.283 91 G HA3 0.473 4.433 3.960 -0.000 0.000 0.283 91 G C 0.187 175.156 174.900 0.115 0.000 1.177 91 G CA -0.472 44.659 45.100 0.053 0.000 0.842 91 G HN 0.653 nan 8.290 nan 0.000 0.503 92 C N 3.514 122.883 119.300 0.115 0.000 2.408 92 C HA 0.642 5.101 4.460 -0.000 0.000 0.321 92 C C 1.451 176.522 174.990 0.135 0.000 1.245 92 C CA -0.991 58.126 59.018 0.165 0.000 1.523 92 C CB 0.429 28.275 27.740 0.176 0.000 2.178 92 C HN 0.687 nan 8.230 nan 0.000 0.488 93 L N 1.882 123.190 121.223 0.143 0.000 2.072 93 L HA 0.082 4.422 4.340 -0.000 0.000 0.205 93 L C 1.383 178.347 176.870 0.156 0.000 1.079 93 L CA 1.018 55.934 54.840 0.125 0.000 0.752 93 L CB -0.527 41.598 42.059 0.111 0.000 0.906 93 L HN 0.967 nan 8.230 nan 0.000 0.436 94 N N 0.561 119.385 118.700 0.208 0.000 2.765 94 N HA -0.190 4.550 4.740 -0.000 0.000 0.254 94 N C -0.566 175.052 175.510 0.180 0.000 1.094 94 N CA 0.317 53.468 53.050 0.167 0.000 0.680 94 N CB -0.918 37.630 38.487 0.102 0.000 0.902 94 N HN 0.312 nan 8.380 nan 0.000 0.557 95 F N -0.548 119.407 119.950 0.008 0.000 2.380 95 F HA 0.761 5.288 4.527 -0.000 0.000 0.321 95 F C 0.372 176.172 175.800 -0.000 0.000 1.103 95 F CA -1.153 56.846 58.000 -0.002 0.000 1.067 95 F CB 0.497 39.491 39.000 -0.011 0.000 1.265 95 F HN -0.051 nan 8.300 nan 0.000 0.517 96 V N 0.141 119.867 119.914 -0.314 0.000 2.472 96 V HA 0.388 4.508 4.120 -0.000 0.000 0.290 96 V C -0.409 175.402 176.094 -0.471 0.000 1.037 96 V CA -0.585 61.486 62.300 -0.380 0.000 0.908 96 V CB 1.194 32.921 31.823 -0.159 0.000 0.985 96 V HN 0.843 nan 8.190 nan 0.000 0.454 97 D N 1.284 121.402 120.400 -0.470 0.000 2.249 97 D HA 0.065 4.705 4.640 -0.000 0.000 0.205 97 D C 1.223 177.451 176.300 -0.121 0.000 0.962 97 D CA 1.122 54.946 54.000 -0.293 0.000 0.860 97 D CB 0.072 40.736 40.800 -0.227 0.000 0.955 97 D HN 0.969 nan 8.370 nan 0.000 0.505 98 E N -0.357 119.776 120.200 -0.113 0.000 4.028 98 E HA -0.206 4.144 4.350 -0.000 0.000 0.343 98 E C -1.167 175.396 176.600 -0.061 0.000 0.700 98 E CA 0.898 57.258 56.400 -0.066 0.000 1.288 98 E CB -1.552 28.128 29.700 -0.034 0.000 1.677 98 E HN 0.554 nan 8.360 nan 0.000 0.424 99 N N -0.969 117.683 118.700 -0.080 0.000 7.157 99 N HA 0.206 4.945 4.740 -0.000 0.000 0.105 99 N C -1.809 173.666 175.510 -0.059 0.000 1.017 99 N CA -0.010 52.997 53.050 -0.072 0.000 1.231 99 N CB 0.074 38.529 38.487 -0.053 0.000 1.426 99 N HN 0.141 nan 8.380 nan 0.000 0.991 100 D N 0.337 120.703 120.400 -0.057 0.000 2.747 100 D HA 0.052 4.692 4.640 -0.000 0.000 0.218 100 D C -1.624 174.654 176.300 -0.036 0.000 1.230 100 D CA -0.473 53.502 54.000 -0.043 0.000 0.774 100 D CB 1.474 42.246 40.800 -0.046 0.000 1.667 100 D HN 0.321 nan 8.370 nan 0.000 0.499 101 E N 3.049 123.235 120.200 -0.022 0.000 2.415 101 E HA 0.160 4.509 4.350 -0.000 0.000 0.263 101 E C 0.689 177.281 176.600 -0.014 0.000 0.995 101 E CA 0.260 56.650 56.400 -0.016 0.000 0.915 101 E CB 0.763 30.459 29.700 -0.006 0.000 0.951 101 E HN 0.522 nan 8.360 nan 0.000 0.449 102 V N 2.502 122.406 119.914 -0.016 0.000 1.963 102 V HA -0.320 3.800 4.120 -0.000 0.000 0.089 102 V C 0.488 176.572 176.094 -0.017 0.000 0.495 102 V CA 1.662 63.954 62.300 -0.013 0.000 1.412 102 V CB -1.614 30.207 31.823 -0.002 0.000 1.645 102 V HN 0.617 nan 8.190 nan 0.000 0.889 103 L N 0.544 121.750 121.223 -0.030 0.000 2.360 103 L HA 0.486 4.826 4.340 -0.000 0.000 0.265 103 L C 0.774 177.597 176.870 -0.077 0.000 1.066 103 L CA 0.373 55.192 54.840 -0.035 0.000 0.929 103 L CB 0.573 42.611 42.059 -0.036 0.000 1.306 103 L HN 0.206 nan 8.230 nan 0.000 0.434 104 L N 3.388 124.574 121.223 -0.062 0.000 2.509 104 L HA 0.449 4.789 4.340 -0.000 0.000 0.222 104 L C 0.811 177.618 176.870 -0.104 0.000 1.123 104 L CA 0.494 55.284 54.840 -0.083 0.000 0.856 104 L CB -0.274 41.758 42.059 -0.046 0.000 0.985 104 L HN 0.732 nan 8.230 nan 0.000 0.456 105 A N -0.831 121.953 122.820 -0.060 0.000 2.581 105 A HA 0.772 5.092 4.320 -0.000 0.000 0.290 105 A C -0.828 176.837 177.584 0.134 0.000 1.119 105 A CA 0.011 52.057 52.037 0.016 0.000 0.670 105 A CB 1.121 20.171 19.000 0.083 0.000 1.280 105 A HN 0.009 nan 8.150 nan 0.000 0.425 106 G N -0.888 108.128 108.800 0.359 0.000 2.619 106 G HA2 0.710 4.670 3.960 -0.000 0.000 0.296 106 G HA3 0.710 4.670 3.960 -0.000 0.000 0.296 106 G C -1.051 174.020 174.900 0.285 0.000 1.334 106 G CA -0.476 44.838 45.100 0.357 0.000 0.934 106 G HN 1.607 nan 8.290 nan 0.000 0.476 107 F N 1.008 121.013 119.950 0.092 0.000 2.388 107 F HA 0.763 5.290 4.527 -0.000 0.000 0.358 107 F C 0.503 176.305 175.800 0.004 0.000 1.122 107 F CA -1.175 56.850 58.000 0.042 0.000 1.056 107 F CB 1.282 40.300 39.000 0.029 0.000 1.155 107 F HN 0.644 nan 8.300 nan 0.000 0.461 108 G N 3.387 112.221 108.800 0.056 0.000 2.588 108 G HA2 0.268 4.228 3.960 -0.000 0.000 0.278 108 G HA3 0.268 4.228 3.960 -0.000 0.000 0.278 108 G C -0.954 174.007 174.900 0.101 0.000 1.307 108 G CA -1.327 43.761 45.100 -0.021 0.000 1.016 108 G HN 0.983 nan 8.290 nan 0.000 0.503 109 R N 0.080 120.607 120.500 0.045 0.000 2.347 109 R HA 0.402 4.742 4.340 -0.000 0.000 0.304 109 R C -0.613 175.732 176.300 0.075 0.000 1.072 109 R CA 0.262 56.410 56.100 0.079 0.000 0.980 109 R CB 0.111 30.433 30.300 0.037 0.000 0.986 109 R HN 0.361 nan 8.270 nan 0.000 0.448 110 K N 3.606 124.061 120.400 0.092 0.000 2.610 110 K HA 0.184 4.503 4.320 -0.000 0.000 0.274 110 K C -0.130 176.509 176.600 0.065 0.000 1.049 110 K CA 0.083 56.412 56.287 0.070 0.000 0.945 110 K CB 1.697 34.243 32.500 0.078 0.000 1.313 110 K HN 0.895 nan 8.250 nan 0.000 0.463 111 G N 3.520 112.350 108.800 0.050 0.000 3.099 111 G HA2 -0.447 3.513 3.960 -0.000 0.000 0.331 111 G HA3 -0.447 3.513 3.960 -0.000 0.000 0.331 111 G C 0.795 175.722 174.900 0.046 0.000 1.216 111 G CA 0.807 45.932 45.100 0.042 0.000 0.977 111 G HN 0.593 nan 8.290 nan 0.000 0.600 112 K N 1.813 122.237 120.400 0.040 0.000 2.296 112 K HA 0.439 4.759 4.320 -0.000 0.000 0.200 112 K C 1.454 178.088 176.600 0.057 0.000 1.048 112 K CA 0.656 56.965 56.287 0.037 0.000 0.966 112 K CB 0.067 32.573 32.500 0.011 0.000 0.754 112 K HN 0.741 nan 8.250 nan 0.000 0.466 113 A N 3.116 125.994 122.820 0.096 0.000 2.444 113 A HA 0.127 4.447 4.320 -0.000 0.000 0.273 113 A C 0.217 177.883 177.584 0.137 0.000 1.136 113 A CA -0.451 51.704 52.037 0.197 0.000 0.799 113 A CB -0.005 19.236 19.000 0.402 0.000 1.081 113 A HN 0.257 nan 8.150 nan 0.000 0.509 114 K N 2.620 123.087 120.400 0.112 0.000 2.440 114 K HA 0.724 5.044 4.320 -0.000 0.000 0.252 114 K C 0.344 176.973 176.600 0.048 0.000 1.044 114 K CA 0.084 56.411 56.287 0.068 0.000 0.962 114 K CB 0.419 32.952 32.500 0.055 0.000 1.269 114 K HN 0.687 nan 8.250 nan 0.000 0.505 115 G N -0.285 108.531 108.800 0.027 0.000 2.682 115 G HA2 0.302 4.261 3.960 -0.000 0.000 0.300 115 G HA3 0.302 4.261 3.960 -0.000 0.000 0.300 115 G C -1.535 173.367 174.900 0.003 0.000 1.391 115 G CA -0.766 44.339 45.100 0.009 0.000 0.990 115 G HN 0.794 nan 8.290 nan 0.000 0.501 116 D N -0.280 120.115 120.400 -0.008 0.000 2.703 116 D HA 0.127 4.767 4.640 -0.000 0.000 0.220 116 D C 1.440 177.737 176.300 -0.004 0.000 1.188 116 D CA 1.165 55.159 54.000 -0.010 0.000 0.862 116 D CB 0.358 41.148 40.800 -0.017 0.000 1.223 116 D HN 0.899 nan 8.370 nan 0.000 0.524 117 I N 1.484 122.052 120.570 -0.003 0.000 2.906 117 I HA 0.362 4.531 4.170 -0.000 0.000 0.302 117 I C -0.726 175.390 176.117 -0.001 0.000 1.220 117 I CA -0.245 61.055 61.300 -0.000 0.000 1.441 117 I CB -1.397 nan 38.000 nan 0.000 1.336 117 I HN 0.710 nan 8.210 nan 0.000 0.565 118 P HA 0.419 nan 4.420 nan 0.000 0.248 118 P C 0.537 177.837 177.300 -0.001 0.000 1.127 118 P CA 1.216 64.317 63.100 0.001 0.000 0.801 118 P CB -0.638 nan 31.700 nan 0.000 0.732 119 G N 0.359 109.158 108.800 -0.002 0.000 3.135 119 G HA2 0.995 4.955 3.960 -0.000 0.000 0.278 119 G HA3 0.995 4.955 3.960 -0.000 0.000 0.278 119 G C -0.416 174.482 174.900 -0.003 0.000 1.302 119 G CA 0.335 45.433 45.100 -0.003 0.000 0.880 119 G HN 1.020 nan 8.290 nan 0.000 0.574 120 V N -3.956 115.956 119.914 -0.004 0.000 3.150 120 V HA 1.018 5.138 4.120 -0.000 0.000 0.312 120 V C 1.009 177.100 176.094 -0.005 0.000 1.556 120 V CA 1.208 63.506 62.300 -0.004 0.000 0.987 120 V CB 0.543 nan 31.823 nan 0.000 1.030 120 V HN 2.540 nan 8.190 nan 0.000 0.483 121 R N -3.006 117.491 120.500 -0.005 0.000 3.528 121 R HA 0.171 4.510 4.340 -0.000 0.000 0.115 121 R C 2.611 178.907 176.300 -0.006 0.000 0.737 121 R CA 3.400 59.496 56.100 -0.006 0.000 1.165 121 R CB -2.272 nan 30.300 nan 0.000 0.804 121 R HN 2.599 nan 8.270 nan 0.000 0.627 122 F N -0.470 119.475 119.950 -0.008 0.000 2.173 122 F HA 0.596 5.123 4.527 -0.000 0.000 0.271 122 F C 2.848 178.642 175.800 -0.010 0.000 1.153 122 F CA 3.732 61.726 58.000 -0.010 0.000 1.095 122 F CB -1.565 nan 39.000 nan 0.000 1.055 122 F HN 2.467 nan 8.300 nan 0.000 0.519 123 K N -1.563 118.830 120.400 -0.011 0.000 4.642 123 K HA -0.095 4.225 4.320 -0.000 0.000 0.455 123 K C 2.839 179.432 176.600 -0.013 0.000 0.346 123 K CA 2.149 58.430 56.287 -0.010 0.000 1.970 123 K CB -2.810 nan 32.500 nan 0.000 0.543 123 K HN 2.093 nan 8.250 nan 0.000 0.546 124 V N 1.288 121.193 119.914 -0.014 0.000 2.490 124 V HA 0.488 4.608 4.120 -0.000 0.000 0.250 124 V C 2.489 178.567 176.094 -0.027 0.000 1.061 124 V CA 3.274 65.563 62.300 -0.018 0.000 1.064 124 V CB -1.261 nan 31.823 nan 0.000 0.670 124 V HN 1.952 nan 8.190 nan 0.000 0.461 125 V N -1.233 118.660 119.914 -0.034 0.000 2.775 125 V HA 0.646 4.766 4.120 -0.000 0.000 0.299 125 V C 1.241 177.316 176.094 -0.033 0.000 1.062 125 V CA 0.660 62.934 62.300 -0.042 0.000 1.063 125 V CB -0.130 nan 31.823 nan 0.000 0.994 125 V HN 1.896 nan 8.190 nan 0.000 0.483 126 K N 1.260 121.639 120.400 -0.036 0.000 3.235 126 K HA 0.270 4.590 4.320 -0.000 0.000 0.273 126 K C 0.220 176.810 176.600 -0.018 0.000 1.183 126 K CA 1.261 57.531 56.287 -0.028 0.000 0.807 126 K CB -2.934 nan 32.500 nan 0.000 1.297 126 K HN 2.698 nan 8.250 nan 0.000 0.508 127 V N -0.149 119.756 119.914 -0.015 0.000 2.486 127 V HA 0.558 4.678 4.120 -0.000 0.000 0.290 127 V C 1.384 177.478 176.094 -0.000 0.000 0.991 127 V CA 1.718 64.014 62.300 -0.006 0.000 1.142 127 V CB -0.420 nan 31.823 nan 0.000 0.926 127 V HN 1.628 nan 8.190 nan 0.000 0.472 128 S N 3.321 119.021 115.700 -0.000 0.000 3.757 128 S HA 0.906 5.376 4.470 -0.000 0.000 0.190 128 S C 1.026 175.630 174.600 0.006 0.000 0.948 128 S CA 0.354 58.556 58.200 0.003 0.000 1.592 128 S CB 0.374 nan 63.200 nan 0.000 0.656 128 S HN 1.846 nan 8.310 nan 0.000 0.640 129 G N -1.650 107.153 108.800 0.006 0.000 3.008 129 G HA2 0.678 4.638 3.960 -0.000 0.000 0.148 129 G HA3 0.678 4.638 3.960 -0.000 0.000 0.148 129 G C 0.386 175.289 174.900 0.005 0.000 1.184 129 G CA 0.698 45.802 45.100 0.007 0.000 1.087 129 G HN 1.372 nan 8.290 nan 0.000 0.602 130 V N -0.404 119.513 119.914 0.006 0.000 6.766 130 V HA 0.783 4.903 4.120 -0.000 0.000 0.251 130 V C 1.672 177.768 176.094 0.004 0.000 1.654 130 V CA 0.871 63.174 62.300 0.005 0.000 0.631 130 V CB -0.689 nan 31.823 nan 0.000 1.566 130 V HN 1.523 nan 8.190 nan 0.000 0.354 131 S N -0.458 115.244 115.700 0.004 0.000 3.483 131 S HA 0.791 5.261 4.470 -0.000 0.000 0.274 131 S C -0.086 174.516 174.600 0.004 0.000 1.289 131 S CA 1.122 59.325 58.200 0.003 0.000 0.938 131 S CB -0.496 nan 63.200 nan 0.000 1.453 131 S HN 2.538 nan 8.310 nan 0.000 0.494 132 L N -0.565 120.661 121.223 0.004 0.000 1.417 132 L HA 0.557 4.896 4.340 -0.000 0.000 0.045 132 L C 1.892 178.764 176.870 0.004 0.000 1.745 132 L CA 0.418 55.260 54.840 0.004 0.000 0.967 132 L CB -1.058 nan 42.059 nan 0.000 1.694 132 L HN 1.203 nan 8.230 nan 0.000 0.383 133 L N -1.920 119.306 121.223 0.005 0.000 2.286 133 L HA 0.775 5.115 4.340 -0.000 0.000 0.203 133 L C 3.243 180.118 176.870 0.007 0.000 1.068 133 L CA 2.740 57.583 54.840 0.006 0.000 0.811 133 L CB -1.395 nan 42.059 nan 0.000 0.989 133 L HN 2.728 nan 8.230 nan 0.000 0.467 134 A N 0.170 122.995 122.820 0.008 0.000 1.751 134 A HA -0.399 3.921 4.320 -0.000 0.000 0.308 134 A C 2.667 180.258 177.584 0.012 0.000 3.588 134 A CA 4.415 56.458 52.037 0.010 0.000 0.849 134 A CB -1.836 nan 19.000 nan 0.000 0.771 134 A HN 2.035 nan 8.150 nan 0.000 0.605 135 L N -3.598 117.632 121.223 0.011 0.000 2.079 135 L HA 0.078 4.418 4.340 -0.000 0.000 0.210 135 L C 3.177 180.058 176.870 0.018 0.000 1.081 135 L CA 3.670 58.518 54.840 0.014 0.000 0.752 135 L CB -2.617 nan 42.059 nan 0.000 0.896 135 L HN 1.480 nan 8.230 nan 0.000 0.433 136 W N -0.497 120.814 121.300 0.019 0.000 2.418 136 W HA 0.114 4.774 4.660 -0.000 0.000 0.292 136 W C 2.900 179.433 176.519 0.024 0.000 1.213 136 W CA 2.782 60.141 57.345 0.024 0.000 1.283 136 W CB -0.969 nan 29.460 nan 0.000 1.119 136 W HN 0.692 nan 8.180 nan 0.000 0.542 137 K N 0.715 121.127 120.400 0.020 0.000 2.057 137 K HA -0.026 4.294 4.320 -0.000 0.000 0.207 137 K C 1.957 178.569 176.600 0.020 0.000 1.049 137 K CA 3.352 59.651 56.287 0.019 0.000 0.931 137 K CB -1.569 nan 32.500 nan 0.000 0.714 137 K HN 0.807 nan 8.250 nan 0.000 0.440 138 E N 0.575 120.787 120.200 0.020 0.000 2.072 138 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 138 E C 2.495 179.111 176.600 0.027 0.000 0.985 138 E CA 2.310 58.723 56.400 0.021 0.000 0.801 138 E CB -1.258 nan 29.700 nan 0.000 0.750 138 E HN 0.794 nan 8.360 nan 0.000 0.452 139 K N 0.401 120.819 120.400 0.031 0.000 2.032 139 K HA -0.064 4.256 4.320 -0.000 0.000 0.209 139 K C 2.725 179.351 176.600 0.044 0.000 1.048 139 K CA 2.747 59.057 56.287 0.038 0.000 0.927 139 K CB -1.530 nan 32.500 nan 0.000 0.712 139 K HN 0.742 nan 8.250 nan 0.000 0.441 140 K N 0.248 120.673 120.400 0.042 0.000 2.057 140 K HA -0.045 4.274 4.320 -0.000 0.000 0.207 140 K C 2.508 179.137 176.600 0.049 0.000 1.049 140 K CA 2.120 58.435 56.287 0.048 0.000 0.931 140 K CB -1.492 nan 32.500 nan 0.000 0.714 140 K HN 0.819 nan 8.250 nan 0.000 0.440 141 E N 0.601 120.824 120.200 0.037 0.000 2.150 141 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 141 E C 2.459 179.081 176.600 0.038 0.000 0.985 141 E CA 2.030 58.449 56.400 0.031 0.000 0.814 141 E CB -1.246 nan 29.700 nan 0.000 0.752 141 E HN 0.808 nan 8.360 nan 0.000 0.466 142 K N -0.096 120.331 120.400 0.045 0.000 2.044 142 K HA 0.031 4.351 4.320 -0.000 0.000 0.210 142 K C 1.388 178.034 176.600 0.076 0.000 1.049 142 K CA 1.911 58.228 56.287 0.051 0.000 0.927 142 K CB -2.298 nan 32.500 nan 0.000 0.713 142 K HN 0.556 nan 8.250 nan 0.000 0.443 143 P HA -0.104 nan 4.420 nan 0.000 0.219 143 P C 2.037 179.421 177.300 0.140 0.000 1.150 143 P CA 2.558 65.803 63.100 0.242 0.000 0.814 143 P CB -0.502 nan 31.700 nan 0.000 0.787 144 R N -0.531 120.002 120.500 0.054 0.000 2.073 144 R HA 0.193 4.533 4.340 -0.000 0.000 0.234 144 R C 2.149 178.408 176.300 -0.068 0.000 1.134 144 R CA 2.061 58.142 56.100 -0.032 0.000 0.952 144 R CB -1.721 nan 30.300 nan 0.000 0.850 144 R HN 0.687 nan 8.270 nan 0.000 0.433 145 S N 0.000 115.685 115.700 -0.025 0.000 2.498 145 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 145 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 145 S CB 0.000 nan 63.200 nan 0.000 0.593 145 S HN 0.000 nan 8.310 nan 0.000 0.517