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 2idr_1_B DATA FIRST_RESID 39 DATA SEQUENCE AHPLENAWTF WFDNPQGKSR QVAWGSTIHP IHTFSTVEDF WGLYNNIHNP DATA SEQUENCE SKLNVGADFH CFKNKIEPKW EDPIcANGGK WTISCGRGKS DTFWLHTLLA DATA SEQUENCE MIGEQFDFGD EIcGAVVSVR QKQERVAIWT KNAANEAAQI SIGKQWKEFL DATA SEQUENCE DYKDSIGFIV HEDAKRSDKG PKNRYTV 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 39 A HA 0.000 nan 4.320 nan 0.000 0.244 39 A C 0.000 177.544 177.584 -0.067 0.000 1.274 39 A CA 0.000 52.067 52.037 0.050 0.000 0.836 39 A CB 0.000 19.091 19.000 0.152 0.000 0.831 40 H N 1.318 120.443 119.070 0.091 0.000 2.700 40 H HA 0.488 5.055 4.556 0.019 0.000 0.269 40 H C -2.482 172.906 175.328 0.100 0.000 1.222 40 H CA -1.466 54.635 56.048 0.088 0.000 1.254 40 H CB 0.338 30.156 29.762 0.093 0.000 1.413 40 H HN 0.395 nan 8.280 nan 0.000 0.507 41 P HA 0.025 nan 4.420 nan 0.000 0.271 41 P C -0.180 177.203 177.300 0.138 0.000 1.218 41 P CA -0.194 62.986 63.100 0.134 0.000 0.780 41 P CB 1.561 33.312 31.700 0.085 0.000 0.901 42 L N 1.617 122.932 121.223 0.153 0.000 2.439 42 L HA 0.197 4.548 4.340 0.019 0.000 0.259 42 L C 2.179 179.124 176.870 0.125 0.000 1.129 42 L CA -0.380 54.552 54.840 0.153 0.000 0.803 42 L CB 0.267 42.459 42.059 0.222 0.000 1.161 42 L HN 0.346 nan 8.230 nan 0.000 0.462 43 E N 1.031 121.307 120.200 0.126 0.000 2.110 43 E HA -0.096 4.265 4.350 0.019 0.000 0.193 43 E C -0.071 176.564 176.600 0.058 0.000 0.988 43 E CA 1.373 57.826 56.400 0.088 0.000 0.804 43 E CB 0.282 30.038 29.700 0.095 0.000 0.745 43 E HN 0.525 nan 8.360 nan 0.000 0.458 44 N N -1.149 117.600 118.700 0.082 0.000 2.455 44 N HA 0.476 5.227 4.740 0.019 0.000 0.278 44 N C -1.432 173.987 175.510 -0.152 0.000 1.291 44 N CA -0.172 52.820 53.050 -0.096 0.000 0.780 44 N CB 1.722 40.041 38.487 -0.280 0.000 1.520 44 N HN 0.089 nan 8.380 nan 0.000 0.486 45 A N 0.358 123.003 122.820 -0.292 0.000 2.327 45 A HA 0.654 4.985 4.320 0.019 0.000 0.283 45 A C -1.232 175.981 177.584 -0.618 0.000 1.127 45 A CA -0.165 51.702 52.037 -0.283 0.000 0.810 45 A CB 0.135 19.027 19.000 -0.180 0.000 1.066 45 A HN 0.581 nan 8.150 nan 0.000 0.492 46 W N -0.371 120.561 121.300 -0.614 0.000 2.882 46 W HA 0.627 5.299 4.660 0.020 0.000 0.345 46 W C -0.338 175.806 176.519 -0.626 0.000 1.125 46 W CA -0.151 56.781 57.345 -0.687 0.000 1.167 46 W CB 2.135 30.999 29.460 -0.993 0.000 1.431 46 W HN 0.555 nan 8.180 nan 0.000 0.543 47 T N 2.330 116.869 114.554 -0.026 0.000 2.879 47 T HA 0.500 4.862 4.350 0.019 0.000 0.290 47 T C -1.440 173.428 174.700 0.281 0.000 0.993 47 T CA -0.484 61.720 62.100 0.174 0.000 0.975 47 T CB 0.734 69.744 68.868 0.237 0.000 0.981 47 T HN -0.015 nan 8.240 nan 0.000 0.439 48 F N 3.303 123.477 119.950 0.373 0.000 2.422 48 F HA 0.774 5.313 4.527 0.021 0.000 0.333 48 F C -0.478 175.291 175.800 -0.051 0.000 1.095 48 F CA -1.214 56.879 58.000 0.155 0.000 1.038 48 F CB 1.326 40.448 39.000 0.204 0.000 1.156 48 F HN 0.702 nan 8.300 nan 0.000 0.483 49 W N 3.635 124.792 121.300 -0.240 0.000 3.296 49 W HA 0.719 5.389 4.660 0.017 0.000 0.314 49 W C -2.691 173.476 176.519 -0.587 0.000 1.238 49 W CA -1.994 55.025 57.345 -0.542 0.000 1.193 49 W CB 0.348 29.691 29.460 -0.195 0.000 1.383 49 W HN 0.288 nan 8.180 nan 0.000 0.545 50 F N 2.672 122.791 119.950 0.282 0.000 2.493 50 F HA 0.301 4.840 4.527 0.020 0.000 0.329 50 F C -0.030 175.845 175.800 0.126 0.000 1.126 50 F CA -0.894 57.176 58.000 0.115 0.000 0.937 50 F CB 1.718 40.581 39.000 -0.229 0.000 1.146 50 F HN 0.333 nan 8.300 nan 0.000 0.442 51 D N 3.058 123.589 120.400 0.218 0.000 2.485 51 D HA 0.114 4.765 4.640 0.019 0.000 0.221 51 D C -0.768 175.644 176.300 0.186 0.000 1.112 51 D CA -0.279 53.659 54.000 -0.104 0.000 0.911 51 D CB 0.066 40.754 40.800 -0.187 0.000 1.019 51 D HN 0.343 nan 8.370 nan 0.000 0.516 52 N N 5.026 123.873 118.700 0.245 0.000 2.500 52 N HA 0.144 4.895 4.740 0.019 0.000 0.236 52 N C -1.483 174.124 175.510 0.162 0.000 1.022 52 N CA -1.145 52.030 53.050 0.209 0.000 0.935 52 N CB 1.848 40.467 38.487 0.220 0.000 1.147 52 N HN 0.360 nan 8.380 nan 0.000 0.512 53 P HA -0.163 nan 4.420 nan 0.000 0.215 53 P C 0.971 178.320 177.300 0.081 0.000 1.153 53 P CA 1.530 64.691 63.100 0.101 0.000 0.853 53 P CB 0.421 32.165 31.700 0.074 0.000 0.788 54 Q N 0.648 120.489 119.800 0.067 0.000 2.403 54 Q HA 0.261 4.612 4.340 0.019 0.000 0.203 54 Q C 1.470 177.508 176.000 0.063 0.000 0.932 54 Q CA 0.621 56.455 55.803 0.052 0.000 0.945 54 Q CB -1.276 27.482 28.738 0.033 0.000 1.045 54 Q HN 0.419 nan 8.270 nan 0.000 0.511 55 G N 0.501 109.355 108.800 0.089 0.000 2.414 55 G HA2 0.444 4.415 3.960 0.019 0.000 0.236 55 G HA3 0.444 4.415 3.960 0.019 0.000 0.236 55 G C 0.193 175.141 174.900 0.079 0.000 1.293 55 G CA 0.325 45.482 45.100 0.096 0.000 0.869 55 G HN 0.822 nan 8.290 nan 0.000 0.556 56 K N 0.147 120.587 120.400 0.067 0.000 2.098 56 K HA 0.637 4.968 4.320 0.019 0.000 0.261 56 K C 0.996 177.631 176.600 0.058 0.000 0.987 56 K CA 0.127 56.446 56.287 0.054 0.000 0.916 56 K CB 0.362 32.888 32.500 0.043 0.000 1.039 56 K HN 1.485 nan 8.250 nan 0.000 0.455 57 S N 0.046 115.774 115.700 0.047 0.000 3.749 57 S HA -0.163 4.319 4.470 0.019 0.000 0.348 57 S C 0.282 174.912 174.600 0.050 0.000 1.045 57 S CA 1.049 59.275 58.200 0.043 0.000 1.051 57 S CB -1.828 61.398 63.200 0.043 0.000 0.898 57 S HN 0.993 nan 8.310 nan 0.000 0.472 58 R N 0.849 121.381 120.500 0.053 0.000 2.623 58 R HA 0.256 4.607 4.340 0.019 0.000 0.271 58 R C 0.004 176.317 176.300 0.022 0.000 1.043 58 R CA -0.236 55.898 56.100 0.057 0.000 1.083 58 R CB 0.492 30.829 30.300 0.062 0.000 0.974 58 R HN 0.471 nan 8.270 nan 0.000 0.436 59 Q N 2.742 122.543 119.800 0.003 0.000 2.307 59 Q HA 0.178 4.530 4.340 0.019 0.000 0.259 59 Q C -1.007 174.961 176.000 -0.053 0.000 0.998 59 Q CA -0.548 55.240 55.803 -0.025 0.000 0.923 59 Q CB 1.291 30.005 28.738 -0.039 0.000 1.196 59 Q HN 0.535 nan 8.270 nan 0.000 0.416 60 V N 3.379 123.274 119.914 -0.033 0.000 2.465 60 V HA 0.654 4.785 4.120 0.019 0.000 0.279 60 V C 0.021 176.101 176.094 -0.023 0.000 1.045 60 V CA -0.194 62.083 62.300 -0.038 0.000 0.938 60 V CB 0.947 32.756 31.823 -0.023 0.000 0.986 60 V HN 0.889 nan 8.190 nan 0.000 0.467 61 A N 4.493 127.293 122.820 -0.033 0.000 2.485 61 A HA 0.599 4.930 4.320 0.019 0.000 0.292 61 A C -0.708 176.919 177.584 0.072 0.000 1.147 61 A CA -0.747 51.303 52.037 0.020 0.000 0.750 61 A CB 1.143 20.121 19.000 -0.038 0.000 1.331 61 A HN 0.908 nan 8.150 nan 0.000 0.419 62 W N 1.420 122.691 121.300 -0.049 0.000 2.712 62 W HA 0.312 4.983 4.660 0.018 0.000 0.345 62 W C 1.059 177.555 176.519 -0.039 0.000 1.424 62 W CA 2.022 59.351 57.345 -0.026 0.000 1.375 62 W CB -0.034 29.430 29.460 0.005 0.000 1.483 62 W HN 1.588 nan 8.180 nan 0.000 0.561 63 G N 3.772 112.380 108.800 -0.321 0.000 2.179 63 G HA2 -0.267 3.705 3.960 0.019 0.000 0.257 63 G HA3 -0.267 3.705 3.960 0.019 0.000 0.257 63 G C -0.026 174.795 174.900 -0.131 0.000 1.010 63 G CA 0.648 45.608 45.100 -0.233 0.000 0.736 63 G HN 1.130 nan 8.290 nan 0.000 0.513 64 S N -2.429 113.197 115.700 -0.123 0.000 2.611 64 S HA 0.786 5.267 4.470 0.019 0.000 0.268 64 S C -0.826 173.684 174.600 -0.150 0.000 1.156 64 S CA 0.075 58.193 58.200 -0.136 0.000 0.817 64 S CB 2.170 65.266 63.200 -0.173 0.000 1.122 64 S HN 0.757 nan 8.310 nan 0.000 0.466 65 T N 2.102 116.533 114.554 -0.206 0.000 2.792 65 T HA 0.547 4.909 4.350 0.019 0.000 0.280 65 T C -0.577 173.820 174.700 -0.504 0.000 0.990 65 T CA -0.565 61.375 62.100 -0.267 0.000 0.960 65 T CB 0.632 69.384 68.868 -0.193 0.000 0.939 65 T HN 0.559 nan 8.240 nan 0.000 0.439 66 I N 4.038 124.375 120.570 -0.389 0.000 2.325 66 I HA 0.306 4.488 4.170 0.019 0.000 0.291 66 I C 0.453 176.351 176.117 -0.366 0.000 1.019 66 I CA -0.595 60.467 61.300 -0.396 0.000 1.302 66 I CB 0.323 38.188 38.000 -0.223 0.000 1.401 66 I HN 0.685 nan 8.210 nan 0.000 0.485 67 H N 5.857 124.863 119.070 -0.108 0.000 2.483 67 H HA 0.389 4.956 4.556 0.019 0.000 0.338 67 H C -2.120 173.198 175.328 -0.017 0.000 1.152 67 H CA -1.757 54.291 56.048 0.001 0.000 1.264 67 H CB 0.532 30.360 29.762 0.109 0.000 1.510 67 H HN 0.360 nan 8.280 nan 0.000 0.530 68 P HA 0.021 nan 4.420 nan 0.000 0.263 68 P C -0.811 176.450 177.300 -0.066 0.000 1.195 68 P CA 0.431 63.600 63.100 0.116 0.000 0.762 68 P CB 0.453 32.379 31.700 0.377 0.000 0.799 69 I N 3.674 124.022 120.570 -0.370 0.000 2.608 69 I HA 0.439 4.620 4.170 0.019 0.000 0.295 69 I C -1.002 174.704 176.117 -0.684 0.000 1.049 69 I CA -0.671 60.433 61.300 -0.327 0.000 1.063 69 I CB 1.312 39.212 38.000 -0.168 0.000 1.248 69 I HN 0.361 nan 8.210 nan 0.000 0.424 70 H N 4.540 123.730 119.070 0.200 0.000 2.934 70 H HA 0.299 4.866 4.556 0.019 0.000 0.340 70 H C -1.184 174.351 175.328 0.345 0.000 1.008 70 H CA -0.689 55.517 56.048 0.263 0.000 1.317 70 H CB 1.997 31.944 29.762 0.309 0.000 1.670 70 H HN 0.444 nan 8.280 nan 0.000 0.516 71 T N 4.510 119.268 114.554 0.341 0.000 2.829 71 T HA 0.483 4.844 4.350 0.019 0.000 0.282 71 T C -0.172 174.737 174.700 0.347 0.000 0.990 71 T CA -0.579 61.668 62.100 0.246 0.000 1.028 71 T CB 0.261 69.190 68.868 0.102 0.000 0.951 71 T HN 0.427 nan 8.240 nan 0.000 0.460 72 F N -0.246 119.845 119.950 0.234 0.000 2.588 72 F HA 0.717 5.257 4.527 0.020 0.000 0.310 72 F C 0.391 176.322 175.800 0.219 0.000 1.082 72 F CA -1.178 56.959 58.000 0.227 0.000 0.929 72 F CB 1.587 40.748 39.000 0.269 0.000 1.254 72 F HN 0.445 nan 8.300 nan 0.000 0.455 73 S N -0.753 115.133 115.700 0.310 0.000 3.009 73 S HA 0.357 4.839 4.470 0.019 0.000 0.254 73 S C -0.280 174.475 174.600 0.260 0.000 1.004 73 S CA 0.314 58.638 58.200 0.206 0.000 1.119 73 S CB -0.497 62.765 63.200 0.104 0.000 1.075 73 S HN 1.137 nan 8.310 nan 0.000 0.618 74 T N -2.385 112.381 114.554 0.354 0.000 2.883 74 T HA 0.624 4.985 4.350 0.019 0.000 0.296 74 T C 0.964 175.855 174.700 0.318 0.000 1.117 74 T CA -0.474 61.800 62.100 0.289 0.000 1.006 74 T CB 1.266 70.280 68.868 0.244 0.000 1.191 74 T HN -0.122 nan 8.240 nan 0.000 0.508 75 V N 1.201 121.272 119.914 0.262 0.000 2.343 75 V HA -0.107 4.025 4.120 0.019 0.000 0.247 75 V C 2.642 178.930 176.094 0.323 0.000 1.051 75 V CA 2.090 64.530 62.300 0.234 0.000 1.036 75 V CB -1.049 30.897 31.823 0.206 0.000 0.654 75 V HN 0.912 nan 8.190 nan 0.000 0.451 76 E N 0.426 120.811 120.200 0.308 0.000 2.085 76 E HA -0.208 4.153 4.350 0.019 0.000 0.194 76 E C 1.946 178.689 176.600 0.238 0.000 0.994 76 E CA 1.585 58.159 56.400 0.289 0.000 0.801 76 E CB -0.433 29.402 29.700 0.226 0.000 0.743 76 E HN 0.584 nan 8.360 nan 0.000 0.453 77 D N -0.556 119.979 120.400 0.225 0.000 2.224 77 D HA -0.109 4.542 4.640 0.019 0.000 0.205 77 D C 1.668 177.973 176.300 0.009 0.000 0.965 77 D CA 0.430 54.539 54.000 0.183 0.000 0.852 77 D CB -0.252 40.721 40.800 0.288 0.000 0.947 77 D HN 0.161 nan 8.370 nan 0.000 0.494 78 F N 0.139 119.938 119.950 -0.252 0.000 2.102 78 F HA -0.159 4.380 4.527 0.020 0.000 0.298 78 F C 1.915 177.452 175.800 -0.438 0.000 1.105 78 F CA 1.398 58.915 58.000 -0.805 0.000 1.239 78 F CB -0.650 37.859 39.000 -0.819 0.000 0.991 78 F HN -0.070 nan 8.300 nan 0.000 0.474 79 W N 0.629 121.742 121.300 -0.313 0.000 2.402 79 W HA 0.023 4.695 4.660 0.021 0.000 0.286 79 W C 2.679 179.057 176.519 -0.234 0.000 1.221 79 W CA 0.972 58.128 57.345 -0.315 0.000 1.257 79 W CB -1.011 28.412 29.460 -0.062 0.000 1.120 79 W HN 0.160 nan 8.180 nan 0.000 0.551 80 G N 0.406 109.235 108.800 0.048 0.000 2.432 80 G HA2 -0.209 3.762 3.960 0.019 0.000 0.219 80 G HA3 -0.209 3.762 3.960 0.019 0.000 0.219 80 G C 1.390 176.236 174.900 -0.090 0.000 1.135 80 G CA 0.904 46.007 45.100 0.006 0.000 0.767 80 G HN 0.208 nan 8.290 nan 0.000 0.550 81 L N -1.600 119.514 121.223 -0.182 0.000 2.084 81 L HA 0.115 4.466 4.340 0.019 0.000 0.202 81 L C 2.484 179.154 176.870 -0.333 0.000 1.074 81 L CA 0.692 55.393 54.840 -0.232 0.000 0.757 81 L CB -0.568 41.403 42.059 -0.146 0.000 0.918 81 L HN 0.197 nan 8.230 nan 0.000 0.444 82 Y N 1.589 121.536 120.300 -0.589 0.000 2.151 82 Y HA -0.261 4.301 4.550 0.019 0.000 0.284 82 Y C 2.282 178.044 175.900 -0.230 0.000 1.166 82 Y CA 1.684 59.479 58.100 -0.509 0.000 1.163 82 Y CB -0.198 37.773 38.460 -0.815 0.000 0.974 82 Y HN 0.230 nan 8.280 nan 0.000 0.511 83 N N 0.069 118.714 118.700 -0.091 0.000 2.521 83 N HA -0.120 4.632 4.740 0.019 0.000 0.188 83 N C 0.704 176.099 175.510 -0.191 0.000 1.146 83 N CA 0.614 53.606 53.050 -0.097 0.000 0.893 83 N CB -0.269 38.241 38.487 0.037 0.000 0.975 83 N HN 0.428 nan 8.380 nan 0.000 0.451 84 N N 0.682 119.233 118.700 -0.249 0.000 2.214 84 N HA 0.126 4.877 4.740 0.019 0.000 0.214 84 N C -0.287 174.994 175.510 -0.381 0.000 1.132 84 N CA -0.035 52.855 53.050 -0.267 0.000 0.856 84 N CB 0.961 39.317 38.487 -0.218 0.000 1.020 84 N HN 0.310 nan 8.380 nan 0.000 0.509 85 I N -2.869 117.431 120.570 -0.451 0.000 2.934 85 I HA 0.459 4.640 4.170 0.019 0.000 0.306 85 I C -0.503 175.391 176.117 -0.372 0.000 1.110 85 I CA -0.869 60.124 61.300 -0.512 0.000 1.019 85 I CB 1.820 39.394 38.000 -0.709 0.000 1.227 85 I HN -0.208 nan 8.210 nan 0.000 0.434 86 H N 2.650 121.630 119.070 -0.149 0.000 2.615 86 H HA 0.363 4.931 4.556 0.019 0.000 0.363 86 H C -0.447 174.819 175.328 -0.103 0.000 1.148 86 H CA -0.203 55.771 56.048 -0.123 0.000 1.401 86 H CB 0.811 30.508 29.762 -0.108 0.000 1.461 86 H HN 0.560 nan 8.280 nan 0.000 0.588 87 N N 2.330 121.051 118.700 0.036 0.000 2.483 87 N HA 0.046 4.797 4.740 0.019 0.000 0.269 87 N C -1.588 173.849 175.510 -0.122 0.000 1.209 87 N CA -1.519 51.541 53.050 0.016 0.000 0.969 87 N CB 0.437 38.965 38.487 0.068 0.000 1.173 87 N HN 0.282 nan 8.380 nan 0.000 0.475 88 P HA -0.182 nan 4.420 nan 0.000 0.217 88 P C 1.204 178.373 177.300 -0.219 0.000 1.151 88 P CA 1.702 64.605 63.100 -0.328 0.000 0.849 88 P CB 0.101 31.622 31.700 -0.299 0.000 0.787 89 S N -1.080 114.542 115.700 -0.131 0.000 2.469 89 S HA -0.112 4.370 4.470 0.019 0.000 0.238 89 S C 1.438 175.951 174.600 -0.145 0.000 0.998 89 S CA 1.045 59.177 58.200 -0.113 0.000 0.957 89 S CB -0.761 62.399 63.200 -0.067 0.000 0.764 89 S HN 0.241 nan 8.310 nan 0.000 0.514 90 K N 0.391 120.678 120.400 -0.188 0.000 2.414 90 K HA 0.398 4.729 4.320 0.019 0.000 0.204 90 K C -0.307 176.116 176.600 -0.294 0.000 1.026 90 K CA -0.160 55.963 56.287 -0.274 0.000 1.108 90 K CB 0.325 32.576 32.500 -0.415 0.000 0.855 90 K HN 0.367 nan 8.250 nan 0.000 0.517 91 L N 1.333 122.405 121.223 -0.252 0.000 2.399 91 L HA 0.243 4.595 4.340 0.019 0.000 0.265 91 L C 0.316 177.079 176.870 -0.178 0.000 1.089 91 L CA -0.869 53.825 54.840 -0.243 0.000 0.802 91 L CB 0.649 42.472 42.059 -0.393 0.000 1.180 91 L HN 0.086 nan 8.230 nan 0.000 0.454 92 N N -0.039 118.585 118.700 -0.127 0.000 2.476 92 N HA 0.250 5.002 4.740 0.019 0.000 0.275 92 N C -0.580 174.882 175.510 -0.081 0.000 1.190 92 N CA -0.561 52.437 53.050 -0.087 0.000 0.977 92 N CB 1.556 40.014 38.487 -0.049 0.000 1.200 92 N HN 0.146 nan 8.380 nan 0.000 0.515 93 V N 0.618 120.497 119.914 -0.059 0.000 2.694 93 V HA 0.197 4.328 4.120 0.019 0.000 0.306 93 V C 1.515 177.593 176.094 -0.027 0.000 1.054 93 V CA 1.358 63.630 62.300 -0.046 0.000 1.161 93 V CB 0.139 31.944 31.823 -0.030 0.000 0.916 93 V HN 1.050 nan 8.190 nan 0.000 0.490 94 G N 3.295 112.080 108.800 -0.023 0.000 2.194 94 G HA2 -0.087 3.884 3.960 0.019 0.000 0.236 94 G HA3 -0.087 3.884 3.960 0.019 0.000 0.236 94 G C 0.360 175.265 174.900 0.009 0.000 0.987 94 G CA 0.122 45.225 45.100 0.005 0.000 0.635 94 G HN 1.525 nan 8.290 nan 0.000 0.520 95 A N -0.029 122.770 122.820 -0.036 0.000 2.354 95 A HA 0.642 4.974 4.320 0.019 0.000 0.269 95 A C -0.297 177.235 177.584 -0.086 0.000 1.109 95 A CA 0.435 52.447 52.037 -0.042 0.000 0.800 95 A CB 0.500 19.421 19.000 -0.131 0.000 1.045 95 A HN 0.296 nan 8.150 nan 0.000 0.489 96 D N 0.318 120.729 120.400 0.019 0.000 2.863 96 D HA 0.495 5.146 4.640 0.019 0.000 0.245 96 D C -1.190 175.196 176.300 0.143 0.000 1.211 96 D CA 0.166 54.129 54.000 -0.061 0.000 0.888 96 D CB 1.170 41.953 40.800 -0.028 0.000 1.483 96 D HN 0.442 nan 8.370 nan 0.000 0.533 97 F N 1.429 121.161 119.950 -0.363 0.000 2.469 97 F HA 0.460 4.998 4.527 0.019 0.000 0.332 97 F C 0.137 175.713 175.800 -0.373 0.000 1.103 97 F CA -0.915 57.006 58.000 -0.131 0.000 0.979 97 F CB 1.438 40.410 39.000 -0.045 0.000 1.137 97 F HN 0.269 nan 8.300 nan 0.000 0.463 98 H N 0.867 119.946 119.070 0.015 0.000 2.690 98 H HA 0.467 5.034 4.556 0.019 0.000 0.368 98 H C -1.267 173.993 175.328 -0.112 0.000 1.150 98 H CA -1.027 54.858 56.048 -0.271 0.000 1.174 98 H CB 2.079 31.113 29.762 -1.214 0.000 1.684 98 H HN 0.596 nan 8.280 nan 0.000 0.538 99 C N 4.675 123.929 119.300 -0.076 0.000 2.679 99 C HA 0.635 5.107 4.460 0.019 0.000 0.354 99 C C -1.708 173.128 174.990 -0.257 0.000 1.067 99 C CA -0.582 58.307 59.018 -0.214 0.000 1.317 99 C CB -1.649 25.809 27.740 -0.470 0.000 1.843 99 C HN 0.670 nan 8.230 nan 0.000 0.459 100 F N 3.329 123.283 119.950 0.008 0.000 2.577 100 F HA 0.538 5.075 4.527 0.017 0.000 0.318 100 F C 0.215 176.019 175.800 0.007 0.000 1.065 100 F CA -0.746 57.315 58.000 0.101 0.000 0.929 100 F CB 1.435 40.464 39.000 0.048 0.000 1.237 100 F HN 0.417 nan 8.300 nan 0.000 0.468 101 K N 1.632 121.933 120.400 -0.164 0.000 2.383 101 K HA 0.106 4.437 4.320 0.019 0.000 0.286 101 K C 0.546 176.925 176.600 -0.369 0.000 1.051 101 K CA -0.071 55.709 56.287 -0.845 0.000 0.974 101 K CB 0.515 32.390 32.500 -1.042 0.000 0.968 101 K HN 0.597 nan 8.250 nan 0.000 0.475 102 N N 3.359 121.829 118.700 -0.384 0.000 2.137 102 N HA -0.178 4.574 4.740 0.019 0.000 0.190 102 N C 0.772 176.184 175.510 -0.164 0.000 1.017 102 N CA 1.439 54.368 53.050 -0.202 0.000 0.859 102 N CB 0.066 38.436 38.487 -0.195 0.000 1.002 102 N HN 0.537 nan 8.380 nan 0.000 0.428 103 K N -0.027 120.244 120.400 -0.214 0.000 2.211 103 K HA -0.108 4.224 4.320 0.019 0.000 0.204 103 K C 0.879 177.428 176.600 -0.085 0.000 1.047 103 K CA 1.010 57.213 56.287 -0.141 0.000 0.935 103 K CB -0.201 32.206 32.500 -0.155 0.000 0.728 103 K HN 0.396 nan 8.250 nan 0.000 0.452 104 I N -1.420 119.107 120.570 -0.073 0.000 3.891 104 I HA 0.139 4.321 4.170 0.019 0.000 0.331 104 I C 0.130 176.249 176.117 0.004 0.000 1.406 104 I CA -0.419 60.877 61.300 -0.007 0.000 1.139 104 I CB -0.297 37.731 38.000 0.046 0.000 1.056 104 I HN -0.082 nan 8.210 nan 0.000 0.399 105 E N 3.202 123.385 120.200 -0.028 0.000 2.480 105 E HA 0.112 4.473 4.350 0.019 0.000 0.258 105 E C -1.870 174.708 176.600 -0.037 0.000 0.984 105 E CA -1.263 55.110 56.400 -0.045 0.000 0.930 105 E CB 0.555 30.215 29.700 -0.066 0.000 0.936 105 E HN 0.252 nan 8.360 nan 0.000 0.466 106 P HA 0.137 nan 4.420 nan 0.000 0.277 106 P C -0.953 176.337 177.300 -0.016 0.000 1.271 106 P CA -0.370 62.718 63.100 -0.021 0.000 0.795 106 P CB 0.591 32.274 31.700 -0.029 0.000 1.101 107 K N -0.709 119.706 120.400 0.026 0.000 2.107 107 K HA 0.123 4.454 4.320 0.019 0.000 0.251 107 K C -0.460 176.216 176.600 0.127 0.000 1.012 107 K CA -0.502 55.827 56.287 0.071 0.000 0.920 107 K CB 0.188 32.740 32.500 0.088 0.000 1.033 107 K HN 0.472 nan 8.250 nan 0.000 0.478 108 W N 3.550 124.813 121.300 -0.061 0.000 2.381 108 W HA -0.317 4.353 4.660 0.017 0.000 0.345 108 W C -0.142 176.339 176.519 -0.062 0.000 0.716 108 W CA 1.327 58.635 57.345 -0.063 0.000 0.666 108 W CB -0.606 28.825 29.460 -0.048 0.000 0.993 108 W HN 0.797 nan 8.180 nan 0.000 0.539 109 E N 1.044 120.956 120.200 -0.480 0.000 3.208 109 E HA -0.398 3.963 4.350 0.019 0.000 0.277 109 E C 0.229 176.725 176.600 -0.173 0.000 0.989 109 E CA 1.333 57.433 56.400 -0.500 0.000 0.850 109 E CB -0.919 28.189 29.700 -0.985 0.000 1.429 109 E HN 0.519 nan 8.360 nan 0.000 0.463 110 D N 1.046 121.431 120.400 -0.025 0.000 2.357 110 D HA 0.147 4.798 4.640 0.019 0.000 0.242 110 D C -1.708 174.577 176.300 -0.024 0.000 1.153 110 D CA -1.213 52.802 54.000 0.026 0.000 0.918 110 D CB 0.294 41.135 40.800 0.068 0.000 1.181 110 D HN -0.025 nan 8.370 nan 0.000 0.435 111 P HA 0.155 nan 4.420 nan 0.000 0.272 111 P C -0.170 177.140 177.300 0.018 0.000 1.230 111 P CA -0.182 62.919 63.100 0.001 0.000 0.788 111 P CB 0.743 32.440 31.700 -0.004 0.000 0.949 112 I N 1.328 121.929 120.570 0.052 0.000 2.395 112 I HA 0.057 4.238 4.170 0.019 0.000 0.289 112 I C 0.618 176.874 176.117 0.233 0.000 1.023 112 I CA -0.365 60.987 61.300 0.086 0.000 1.350 112 I CB 0.020 37.977 38.000 -0.070 0.000 1.409 112 I HN 0.476 nan 8.210 nan 0.000 0.507 113 c N 5.510 124.234 118.600 0.207 0.000 3.563 113 c HA -0.205 4.377 4.570 0.019 0.000 0.284 113 c C 2.008 176.248 174.090 0.251 0.000 1.356 113 c CA 0.428 56.904 56.329 0.246 0.000 2.166 113 c CB -2.632 40.090 42.510 0.353 0.000 1.399 113 c HN 0.996 nan 8.230 nan 0.000 0.583 114 A N 1.529 124.440 122.820 0.151 0.000 1.978 114 A HA -0.210 4.122 4.320 0.019 0.000 0.220 114 A C 1.787 179.462 177.584 0.151 0.000 1.170 114 A CA 1.952 54.059 52.037 0.116 0.000 0.636 114 A CB -0.488 18.550 19.000 0.064 0.000 0.810 114 A HN 1.027 nan 8.150 nan 0.000 0.448 115 N N -1.249 117.532 118.700 0.136 0.000 2.383 115 N HA 0.260 5.011 4.740 0.019 0.000 0.192 115 N C 0.872 176.454 175.510 0.120 0.000 1.141 115 N CA 0.421 53.535 53.050 0.107 0.000 0.851 115 N CB 0.138 38.675 38.487 0.084 0.000 0.976 115 N HN 0.324 nan 8.380 nan 0.000 0.465 116 G N -0.519 108.386 108.800 0.175 0.000 2.945 116 G HA2 0.694 4.666 3.960 0.019 0.000 0.156 116 G HA3 0.694 4.666 3.960 0.019 0.000 0.156 116 G C -0.161 174.614 174.900 -0.208 0.000 1.375 116 G CA -0.193 44.984 45.100 0.128 0.000 1.039 116 G HN 0.373 nan 8.290 nan 0.000 0.586 117 G N -1.442 107.040 108.800 -0.531 0.000 2.428 117 G HA2 0.568 4.540 3.960 0.019 0.000 0.305 117 G HA3 0.568 4.540 3.960 0.019 0.000 0.305 117 G C -1.686 172.522 174.900 -1.153 0.000 1.260 117 G CA -0.105 44.095 45.100 -1.500 0.000 0.853 117 G HN 0.954 nan 8.290 nan 0.000 0.480 118 K N -1.289 118.331 120.400 -1.300 0.000 2.527 118 K HA 0.531 4.862 4.320 0.019 0.000 0.260 118 K C -2.004 174.362 176.600 -0.389 0.000 0.937 118 K CA -1.011 54.917 56.287 -0.599 0.000 0.826 118 K CB 2.107 34.249 32.500 -0.596 0.000 1.359 118 K HN 0.468 nan 8.250 nan 0.000 0.434 119 W N 1.717 123.083 121.300 0.109 0.000 2.390 119 W HA 0.372 5.042 4.660 0.017 0.000 0.312 119 W C -0.434 176.260 176.519 0.292 0.000 1.123 119 W CA -0.135 57.376 57.345 0.277 0.000 1.202 119 W CB 2.279 31.928 29.460 0.315 0.000 1.251 119 W HN 0.426 nan 8.180 nan 0.000 0.511 120 T N 4.759 119.647 114.554 0.556 0.000 2.863 120 T HA 0.637 4.998 4.350 0.019 0.000 0.285 120 T C -0.757 174.181 174.700 0.395 0.000 1.009 120 T CA -0.662 61.709 62.100 0.452 0.000 0.989 120 T CB 1.233 70.246 68.868 0.241 0.000 1.004 120 T HN 0.126 nan 8.240 nan 0.000 0.455 121 I N 1.809 122.564 120.570 0.307 0.000 2.466 121 I HA 0.430 4.612 4.170 0.019 0.000 0.289 121 I C -0.152 176.031 176.117 0.110 0.000 1.026 121 I CA -0.718 60.617 61.300 0.058 0.000 1.078 121 I CB 2.093 39.911 38.000 -0.304 0.000 1.249 121 I HN 0.506 nan 8.210 nan 0.000 0.429 122 S N 5.382 121.143 115.700 0.102 0.000 2.442 122 S HA 0.582 5.063 4.470 0.019 0.000 0.297 122 S C -0.591 174.060 174.600 0.085 0.000 1.131 122 S CA -0.392 57.867 58.200 0.099 0.000 1.092 122 S CB 0.389 63.650 63.200 0.102 0.000 0.998 122 S HN 0.671 nan 8.310 nan 0.000 0.478 123 C N 3.370 122.699 119.300 0.047 0.000 2.595 123 C HA 0.868 5.339 4.460 0.019 0.000 0.338 123 C C 1.318 176.305 174.990 -0.004 0.000 1.219 123 C CA -0.988 58.034 59.018 0.006 0.000 1.811 123 C CB 0.677 28.373 27.740 -0.074 0.000 2.313 123 C HN 0.985 nan 8.230 nan 0.000 0.499 124 G N 0.800 109.591 108.800 -0.015 0.000 2.634 124 G HA2 0.385 4.357 3.960 0.019 0.000 0.255 124 G HA3 0.385 4.357 3.960 0.019 0.000 0.255 124 G C -0.202 174.676 174.900 -0.037 0.000 1.205 124 G CA -0.366 44.724 45.100 -0.017 0.000 0.884 124 G HN 0.682 nan 8.290 nan 0.000 0.549 125 R N -0.184 120.295 120.500 -0.035 0.000 2.538 125 R HA 0.227 4.579 4.340 0.019 0.000 0.282 125 R C 1.354 177.620 176.300 -0.056 0.000 1.009 125 R CA 0.699 56.770 56.100 -0.049 0.000 1.063 125 R CB 0.035 30.308 30.300 -0.045 0.000 0.945 125 R HN 1.394 nan 8.270 nan 0.000 0.414 126 G N 2.369 111.128 108.800 -0.069 0.000 2.153 126 G HA2 -0.348 3.624 3.960 0.019 0.000 0.252 126 G HA3 -0.348 3.624 3.960 0.019 0.000 0.252 126 G C 0.418 175.278 174.900 -0.066 0.000 0.994 126 G CA 0.700 45.760 45.100 -0.067 0.000 0.698 126 G HN 0.607 nan 8.290 nan 0.000 0.521 127 K N -0.084 120.266 120.400 -0.082 0.000 2.478 127 K HA 0.285 4.617 4.320 0.019 0.000 0.205 127 K C 1.737 178.224 176.600 -0.190 0.000 1.033 127 K CA 0.598 56.813 56.287 -0.120 0.000 1.091 127 K CB 0.709 33.137 32.500 -0.119 0.000 0.844 127 K HN 0.437 nan 8.250 nan 0.000 0.507 128 S N -0.681 114.951 115.700 -0.113 0.000 2.539 128 S HA 0.043 4.524 4.470 0.019 0.000 0.221 128 S C 0.844 175.498 174.600 0.091 0.000 0.987 128 S CA -0.092 58.066 58.200 -0.069 0.000 0.929 128 S CB 0.155 63.357 63.200 0.003 0.000 0.832 128 S HN 0.023 nan 8.310 nan 0.000 0.492 129 D N 3.028 123.480 120.400 0.086 0.000 2.133 129 D HA -0.085 4.566 4.640 0.019 0.000 0.195 129 D C 1.799 178.287 176.300 0.313 0.000 0.997 129 D CA 1.979 56.113 54.000 0.223 0.000 0.840 129 D CB -0.728 40.166 40.800 0.157 0.000 0.947 129 D HN 0.485 nan 8.370 nan 0.000 0.452 130 T N -0.030 114.652 114.554 0.212 0.000 2.737 130 T HA -0.066 4.296 4.350 0.019 0.000 0.265 130 T C 2.005 176.994 174.700 0.482 0.000 1.038 130 T CA 0.607 62.879 62.100 0.286 0.000 1.144 130 T CB -0.554 68.445 68.868 0.218 0.000 0.866 130 T HN 0.223 nan 8.240 nan 0.000 0.434 131 F N 0.071 120.150 119.950 0.216 0.000 2.134 131 F HA -0.118 4.422 4.527 0.020 0.000 0.299 131 F C 2.526 178.551 175.800 0.375 0.000 1.097 131 F CA 0.548 58.681 58.000 0.222 0.000 1.264 131 F CB -0.196 38.874 39.000 0.116 0.000 1.001 131 F HN 0.303 nan 8.300 nan 0.000 0.479 132 W N 1.458 122.993 121.300 0.391 0.000 2.354 132 W HA -0.228 4.443 4.660 0.018 0.000 0.315 132 W C 2.213 178.917 176.519 0.309 0.000 1.206 132 W CA 1.188 58.733 57.345 0.333 0.000 1.290 132 W CB -0.595 29.040 29.460 0.291 0.000 1.152 132 W HN 0.004 nan 8.180 nan 0.000 0.489 133 L N 0.105 121.462 121.223 0.223 0.000 2.012 133 L HA -0.310 4.042 4.340 0.019 0.000 0.210 133 L C 2.750 179.598 176.870 -0.037 0.000 1.073 133 L CA 2.315 57.129 54.840 -0.043 0.000 0.748 133 L CB -1.083 41.032 42.059 0.092 0.000 0.891 133 L HN 0.119 nan 8.230 nan 0.000 0.431 134 H N -1.355 117.727 119.070 0.019 0.000 2.387 134 H HA -0.171 4.397 4.556 0.020 0.000 0.299 134 H C 2.073 177.378 175.328 -0.039 0.000 1.090 134 H CA 1.635 57.667 56.048 -0.026 0.000 1.332 134 H CB 0.347 30.139 29.762 0.051 0.000 1.386 134 H HN 0.305 nan 8.280 nan 0.000 0.516 135 T N 1.005 115.684 114.554 0.209 0.000 2.708 135 T HA -0.158 4.203 4.350 0.019 0.000 0.266 135 T C 2.153 176.789 174.700 -0.107 0.000 1.037 135 T CA 1.304 63.518 62.100 0.190 0.000 1.146 135 T CB -0.256 68.831 68.868 0.365 0.000 0.865 135 T HN 0.244 nan 8.240 nan 0.000 0.435 136 L N 0.372 121.399 121.223 -0.327 0.000 2.012 136 L HA -0.088 4.263 4.340 0.019 0.000 0.210 136 L C 2.514 179.005 176.870 -0.632 0.000 1.073 136 L CA 1.252 55.757 54.840 -0.558 0.000 0.748 136 L CB -0.657 41.035 42.059 -0.611 0.000 0.891 136 L HN 0.260 nan 8.230 nan 0.000 0.431 137 L N -0.496 120.408 121.223 -0.531 0.000 2.046 137 L HA -0.191 4.161 4.340 0.019 0.000 0.208 137 L C 2.899 179.539 176.870 -0.382 0.000 1.077 137 L CA 1.174 55.689 54.840 -0.542 0.000 0.747 137 L CB -0.798 41.033 42.059 -0.379 0.000 0.896 137 L HN 0.242 nan 8.230 nan 0.000 0.432 138 A N -0.335 122.342 122.820 -0.238 0.000 1.933 138 A HA -0.219 4.113 4.320 0.019 0.000 0.218 138 A C 2.335 179.892 177.584 -0.045 0.000 1.175 138 A CA 1.710 53.608 52.037 -0.231 0.000 0.628 138 A CB -0.405 18.449 19.000 -0.244 0.000 0.814 138 A HN 0.315 nan 8.150 nan 0.000 0.444 139 M N -0.398 119.144 119.600 -0.097 0.000 2.064 139 M HA -0.068 4.423 4.480 0.019 0.000 0.260 139 M C 2.316 178.370 176.300 -0.409 0.000 1.073 139 M CA 2.028 57.213 55.300 -0.190 0.000 1.124 139 M CB -0.624 31.665 32.600 -0.518 0.000 1.326 139 M HN 0.665 nan 8.290 nan 0.000 0.410 140 I N -2.181 117.892 120.570 -0.829 0.000 2.614 140 I HA -0.004 4.177 4.170 0.019 0.000 0.258 140 I C 1.800 177.761 176.117 -0.259 0.000 1.189 140 I CA 1.472 62.302 61.300 -0.782 0.000 1.462 140 I CB -0.950 36.460 38.000 -0.983 0.000 1.092 140 I HN 0.208 nan 8.210 nan 0.000 0.442 141 G N 0.501 109.151 108.800 -0.250 0.000 2.985 141 G HA2 0.021 3.993 3.960 0.019 0.000 0.209 141 G HA3 0.021 3.993 3.960 0.019 0.000 0.209 141 G C 0.461 175.344 174.900 -0.028 0.000 1.165 141 G CA -0.098 44.920 45.100 -0.136 0.000 0.776 141 G HN 0.491 nan 8.290 nan 0.000 0.541 142 E N -0.235 119.997 120.200 0.053 0.000 2.360 142 E HA -0.244 4.118 4.350 0.019 0.000 0.238 142 E C 1.030 177.695 176.600 0.110 0.000 1.186 142 E CA 0.789 57.271 56.400 0.137 0.000 0.719 142 E CB -1.782 27.990 29.700 0.120 0.000 1.236 142 E HN 0.703 nan 8.360 nan 0.000 0.386 143 Q N -1.258 118.587 119.800 0.075 0.000 2.432 143 Q HA 0.079 4.431 4.340 0.019 0.000 0.205 143 Q C 0.361 176.407 176.000 0.076 0.000 0.945 143 Q CA 0.337 56.145 55.803 0.009 0.000 0.924 143 Q CB 0.219 28.833 28.738 -0.206 0.000 1.016 143 Q HN 0.214 nan 8.270 nan 0.000 0.503 144 F N 1.204 121.267 119.950 0.189 0.000 2.412 144 F HA 0.028 4.567 4.527 0.020 0.000 0.348 144 F C 1.179 177.026 175.800 0.079 0.000 1.102 144 F CA -0.514 57.579 58.000 0.154 0.000 1.196 144 F CB 0.804 39.882 39.000 0.129 0.000 1.144 144 F HN -0.106 nan 8.300 nan 0.000 0.541 145 D N 2.003 122.527 120.400 0.207 0.000 2.106 145 D HA -0.227 4.425 4.640 0.019 0.000 0.191 145 D C 1.162 177.417 176.300 -0.075 0.000 0.997 145 D CA 2.027 56.042 54.000 0.025 0.000 0.834 145 D CB -0.241 40.559 40.800 -0.000 0.000 0.956 145 D HN 0.360 nan 8.370 nan 0.000 0.448 146 F N 0.401 120.409 119.950 0.097 0.000 2.974 146 F HA 0.327 4.862 4.527 0.014 0.000 0.292 146 F C 1.952 177.799 175.800 0.077 0.000 1.209 146 F CA -0.503 57.535 58.000 0.062 0.000 1.366 146 F CB 0.142 39.156 39.000 0.022 0.000 1.033 146 F HN -0.113 nan 8.300 nan 0.000 0.516 147 G N -0.179 108.759 108.800 0.230 0.000 2.499 147 G HA2 -0.303 3.669 3.960 0.019 0.000 0.221 147 G HA3 -0.303 3.669 3.960 0.019 0.000 0.221 147 G C 1.379 176.367 174.900 0.146 0.000 1.109 147 G CA 0.920 46.145 45.100 0.210 0.000 0.749 147 G HN 0.252 nan 8.290 nan 0.000 0.568 148 D N 0.374 120.850 120.400 0.126 0.000 2.309 148 D HA -0.030 4.622 4.640 0.019 0.000 0.212 148 D C 2.134 178.495 176.300 0.101 0.000 0.968 148 D CA 0.635 54.691 54.000 0.094 0.000 0.882 148 D CB 0.104 40.952 40.800 0.080 0.000 0.918 148 D HN 0.292 nan 8.370 nan 0.000 0.503 149 E N -0.176 120.100 120.200 0.126 0.000 2.479 149 E HA 0.041 4.403 4.350 0.019 0.000 0.193 149 E C 0.528 177.187 176.600 0.098 0.000 1.049 149 E CA -0.116 56.351 56.400 0.112 0.000 0.870 149 E CB 0.745 30.512 29.700 0.110 0.000 0.944 149 E HN 0.263 nan 8.360 nan 0.000 0.492 150 I N 0.996 121.608 120.570 0.071 0.000 2.471 150 I HA -0.040 4.142 4.170 0.019 0.000 0.286 150 I C 1.220 177.408 176.117 0.117 0.000 1.079 150 I CA -0.054 61.272 61.300 0.043 0.000 1.398 150 I CB 0.805 38.790 38.000 -0.025 0.000 1.403 150 I HN 0.038 nan 8.210 nan 0.000 0.530 151 c N 4.326 123.029 118.600 0.172 0.000 2.535 151 c HA 0.533 5.114 4.570 0.019 0.000 0.310 151 c C 1.136 175.333 174.090 0.179 0.000 1.344 151 c CA 0.388 56.863 56.329 0.244 0.000 1.831 151 c CB 0.320 43.088 42.510 0.430 0.000 2.284 151 c HN 0.974 nan 8.230 nan 0.000 0.523 152 G N -0.619 108.140 108.800 -0.069 0.000 2.321 152 G HA2 0.575 4.547 3.960 0.019 0.000 0.296 152 G HA3 0.575 4.547 3.960 0.019 0.000 0.296 152 G C -2.209 172.327 174.900 -0.607 0.000 1.287 152 G CA 0.300 45.025 45.100 -0.626 0.000 0.846 152 G HN 0.603 nan 8.290 nan 0.000 0.508 153 A N -1.177 121.229 122.820 -0.690 0.000 2.475 153 A HA 0.906 5.237 4.320 0.019 0.000 0.301 153 A C -1.208 176.317 177.584 -0.098 0.000 1.059 153 A CA -0.634 51.261 52.037 -0.235 0.000 0.710 153 A CB 2.151 21.119 19.000 -0.053 0.000 1.288 153 A HN 1.717 nan 8.150 nan 0.000 0.408 154 V N 1.169 121.151 119.914 0.114 0.000 2.760 154 V HA 0.641 4.773 4.120 0.019 0.000 0.309 154 V C -0.759 175.360 176.094 0.042 0.000 1.077 154 V CA -0.654 61.664 62.300 0.029 0.000 0.910 154 V CB 1.725 33.535 31.823 -0.022 0.000 1.008 154 V HN 1.021 nan 8.190 nan 0.000 0.424 155 V N 3.944 123.671 119.914 -0.311 0.000 2.495 155 V HA 0.737 4.869 4.120 0.019 0.000 0.298 155 V C -0.239 175.665 176.094 -0.317 0.000 1.031 155 V CA 0.151 62.231 62.300 -0.365 0.000 0.871 155 V CB 2.229 33.530 31.823 -0.871 0.000 0.988 155 V HN 0.948 nan 8.190 nan 0.000 0.432 156 S N 5.520 121.124 115.700 -0.160 0.000 2.596 156 S HA 0.551 5.033 4.470 0.019 0.000 0.318 156 S C -0.617 173.915 174.600 -0.114 0.000 1.097 156 S CA -0.473 57.657 58.200 -0.117 0.000 1.080 156 S CB 1.554 64.749 63.200 -0.008 0.000 0.991 156 S HN 0.651 nan 8.310 nan 0.000 0.471 157 V N 5.364 125.186 119.914 -0.153 0.000 2.406 157 V HA 0.489 4.621 4.120 0.019 0.000 0.272 157 V C 0.363 176.413 176.094 -0.074 0.000 1.043 157 V CA -0.403 61.817 62.300 -0.133 0.000 0.915 157 V CB 0.558 32.267 31.823 -0.189 0.000 0.988 157 V HN 0.700 nan 8.190 nan 0.000 0.466 158 R N 2.615 123.086 120.500 -0.049 0.000 3.029 158 R HA 0.412 4.764 4.340 0.019 0.000 0.239 158 R C 0.867 177.151 176.300 -0.026 0.000 1.351 158 R CA -1.012 55.073 56.100 -0.025 0.000 1.052 158 R CB 0.556 30.853 30.300 -0.005 0.000 1.354 158 R HN 0.557 nan 8.270 nan 0.000 0.499 159 Q N 1.288 121.079 119.800 -0.015 0.000 2.002 159 Q HA -0.108 4.243 4.340 0.019 0.000 0.204 159 Q C 0.522 176.512 176.000 -0.017 0.000 0.988 159 Q CA 2.132 57.926 55.803 -0.015 0.000 0.843 159 Q CB 0.172 28.905 28.738 -0.007 0.000 0.908 159 Q HN 0.399 nan 8.270 nan 0.000 0.420 160 K N -0.429 119.965 120.400 -0.009 0.000 2.387 160 K HA 0.158 4.489 4.320 0.019 0.000 0.203 160 K C -0.339 176.258 176.600 -0.005 0.000 1.030 160 K CA -0.047 56.235 56.287 -0.008 0.000 1.099 160 K CB 0.835 33.334 32.500 -0.001 0.000 0.863 160 K HN 0.380 nan 8.250 nan 0.000 0.529 161 Q N -0.064 119.731 119.800 -0.007 0.000 2.482 161 Q HA 0.385 4.736 4.340 0.019 0.000 0.286 161 Q C -1.664 174.328 176.000 -0.014 0.000 1.007 161 Q CA -1.029 54.773 55.803 -0.002 0.000 0.801 161 Q CB 1.699 30.448 28.738 0.018 0.000 1.455 161 Q HN -0.101 nan 8.270 nan 0.000 0.398 162 E N 1.133 121.325 120.200 -0.013 0.000 2.241 162 E HA 0.442 4.804 4.350 0.019 0.000 0.263 162 E C -1.270 175.340 176.600 0.015 0.000 0.882 162 E CA -0.714 55.669 56.400 -0.029 0.000 0.769 162 E CB 2.372 32.035 29.700 -0.062 0.000 1.185 162 E HN 0.347 nan 8.360 nan 0.000 0.415 163 R N 1.557 122.076 120.500 0.032 0.000 2.393 163 R HA 0.524 4.876 4.340 0.019 0.000 0.310 163 R C -0.760 175.624 176.300 0.141 0.000 0.968 163 R CA -0.755 55.405 56.100 0.099 0.000 0.867 163 R CB 1.851 32.217 30.300 0.110 0.000 1.124 163 R HN 0.200 nan 8.270 nan 0.000 0.450 164 V N 2.044 122.111 119.914 0.255 0.000 2.459 164 V HA 0.722 4.853 4.120 0.019 0.000 0.295 164 V C -0.358 176.037 176.094 0.502 0.000 1.029 164 V CA -0.676 61.856 62.300 0.388 0.000 0.874 164 V CB 1.614 33.761 31.823 0.540 0.000 0.985 164 V HN 0.936 nan 8.190 nan 0.000 0.438 165 A N 5.534 128.610 122.820 0.427 0.000 2.449 165 A HA 0.872 5.203 4.320 0.019 0.000 0.302 165 A C -1.026 176.694 177.584 0.227 0.000 1.048 165 A CA -0.544 51.717 52.037 0.374 0.000 0.708 165 A CB 1.299 20.535 19.000 0.392 0.000 1.274 165 A HN 0.737 nan 8.150 nan 0.000 0.410 166 I N 1.799 122.336 120.570 -0.055 0.000 2.321 166 I HA 0.261 4.443 4.170 0.019 0.000 0.291 166 I C -1.002 175.238 176.117 0.205 0.000 0.998 166 I CA -0.302 60.910 61.300 -0.147 0.000 1.227 166 I CB 1.108 38.698 38.000 -0.683 0.000 1.368 166 I HN 0.659 nan 8.210 nan 0.000 0.466 167 W N 5.549 126.825 121.300 -0.041 0.000 2.351 167 W HA 0.450 5.121 4.660 0.018 0.000 0.311 167 W C 0.582 177.176 176.519 0.125 0.000 1.168 167 W CA -0.450 56.972 57.345 0.129 0.000 1.200 167 W CB 1.415 31.067 29.460 0.319 0.000 1.221 167 W HN 0.404 nan 8.180 nan 0.000 0.519 168 T N 0.049 114.812 114.554 0.348 0.000 2.907 168 T HA 0.773 5.135 4.350 0.019 0.000 0.290 168 T C -0.493 174.369 174.700 0.271 0.000 1.066 168 T CA -1.219 61.044 62.100 0.271 0.000 1.012 168 T CB 2.331 71.347 68.868 0.246 0.000 1.184 168 T HN 0.413 nan 8.240 nan 0.000 0.522 169 K N 0.180 120.708 120.400 0.213 0.000 2.280 169 K HA 0.560 4.891 4.320 0.019 0.000 0.234 169 K C -0.722 175.965 176.600 0.144 0.000 1.028 169 K CA -1.073 55.327 56.287 0.188 0.000 0.882 169 K CB 0.575 33.173 32.500 0.164 0.000 1.194 169 K HN 0.562 nan 8.250 nan 0.000 0.458 170 N N -0.326 118.448 118.700 0.124 0.000 2.641 170 N HA -0.208 4.544 4.740 0.019 0.000 0.267 170 N C 0.435 176.002 175.510 0.096 0.000 1.087 170 N CA 0.816 53.922 53.050 0.094 0.000 0.731 170 N CB -1.140 37.390 38.487 0.072 0.000 0.886 170 N HN 0.830 nan 8.380 nan 0.000 0.547 171 A N 0.001 122.906 122.820 0.142 0.000 2.125 171 A HA 0.099 4.430 4.320 0.019 0.000 0.219 171 A C 2.235 179.913 177.584 0.157 0.000 1.156 171 A CA 1.814 53.977 52.037 0.211 0.000 0.671 171 A CB -0.159 19.011 19.000 0.283 0.000 0.794 171 A HN 0.711 nan 8.150 nan 0.000 0.459 172 A N 0.110 122.989 122.820 0.099 0.000 2.015 172 A HA -0.110 4.221 4.320 0.019 0.000 0.219 172 A C 1.395 179.008 177.584 0.049 0.000 1.163 172 A CA 0.987 53.072 52.037 0.080 0.000 0.646 172 A CB -0.462 18.571 19.000 0.054 0.000 0.806 172 A HN 0.454 nan 8.150 nan 0.000 0.448 173 N N 0.829 119.531 118.700 0.003 0.000 2.671 173 N HA -0.006 4.745 4.740 0.019 0.000 0.274 173 N C 0.812 176.216 175.510 -0.177 0.000 1.188 173 N CA 0.240 53.248 53.050 -0.070 0.000 1.065 173 N CB 0.149 38.592 38.487 -0.074 0.000 1.415 173 N HN 0.625 nan 8.380 nan 0.000 0.511 174 E N 2.725 122.835 120.200 -0.150 0.000 2.070 174 E HA -0.245 4.117 4.350 0.019 0.000 0.197 174 E C 1.472 177.802 176.600 -0.449 0.000 1.004 174 E CA 1.489 57.693 56.400 -0.326 0.000 0.805 174 E CB 0.086 29.703 29.700 -0.139 0.000 0.744 174 E HN 0.651 nan 8.360 nan 0.000 0.451 175 A N 1.117 123.729 122.820 -0.347 0.000 1.883 175 A HA -0.171 4.160 4.320 0.019 0.000 0.217 175 A C 2.403 179.532 177.584 -0.758 0.000 1.186 175 A CA 2.131 53.917 52.037 -0.418 0.000 0.624 175 A CB -0.910 17.920 19.000 -0.283 0.000 0.822 175 A HN 0.445 nan 8.150 nan 0.000 0.444 176 A N -1.216 121.050 122.820 -0.923 0.000 1.877 176 A HA -0.173 4.159 4.320 0.019 0.000 0.216 176 A C 2.134 179.369 177.584 -0.581 0.000 1.186 176 A CA 1.709 53.037 52.037 -1.182 0.000 0.620 176 A CB -0.521 18.100 19.000 -0.633 0.000 0.822 176 A HN 0.490 nan 8.150 nan 0.000 0.443 177 Q N -0.277 119.254 119.800 -0.449 0.000 2.084 177 Q HA -0.127 4.225 4.340 0.019 0.000 0.202 177 Q C 2.164 178.070 176.000 -0.157 0.000 0.978 177 Q CA 1.161 56.768 55.803 -0.327 0.000 0.844 177 Q CB -0.567 27.744 28.738 -0.713 0.000 0.898 177 Q HN 0.631 nan 8.270 nan 0.000 0.426 178 I N 0.477 120.832 120.570 -0.358 0.000 2.226 178 I HA -0.200 3.982 4.170 0.019 0.000 0.245 178 I C 2.449 178.403 176.117 -0.271 0.000 1.100 178 I CA 1.165 62.310 61.300 -0.259 0.000 1.374 178 I CB -1.360 36.462 38.000 -0.297 0.000 1.057 178 I HN 0.168 nan 8.210 nan 0.000 0.413 179 S N 0.998 116.535 115.700 -0.272 0.000 2.359 179 S HA -0.158 4.323 4.470 0.019 0.000 0.224 179 S C 2.134 176.669 174.600 -0.108 0.000 1.035 179 S CA 1.268 59.383 58.200 -0.141 0.000 1.018 179 S CB -0.226 62.960 63.200 -0.023 0.000 0.876 179 S HN 0.346 nan 8.310 nan 0.000 0.448 180 I N 1.181 121.671 120.570 -0.133 0.000 2.179 180 I HA -0.085 4.097 4.170 0.019 0.000 0.242 180 I C 2.773 178.678 176.117 -0.352 0.000 1.088 180 I CA 1.189 62.419 61.300 -0.116 0.000 1.357 180 I CB -0.962 36.941 38.000 -0.160 0.000 1.051 180 I HN 0.469 nan 8.210 nan 0.000 0.409 181 G N 0.868 109.130 108.800 -0.898 0.000 2.446 181 G HA2 -0.243 3.728 3.960 0.019 0.000 0.217 181 G HA3 -0.243 3.728 3.960 0.019 0.000 0.217 181 G C 1.746 176.289 174.900 -0.594 0.000 1.168 181 G CA 0.709 44.933 45.100 -1.461 0.000 0.771 181 G HN 0.319 nan 8.290 nan 0.000 0.551 182 K N -0.215 119.930 120.400 -0.425 0.000 2.057 182 K HA -0.068 4.263 4.320 0.019 0.000 0.206 182 K C 2.572 179.036 176.600 -0.227 0.000 1.050 182 K CA 1.264 57.399 56.287 -0.254 0.000 0.935 182 K CB -0.173 32.211 32.500 -0.193 0.000 0.715 182 K HN 0.389 nan 8.250 nan 0.000 0.439 183 Q N -0.156 119.506 119.800 -0.230 0.000 2.119 183 Q HA -0.198 4.153 4.340 0.019 0.000 0.201 183 Q C 1.834 177.539 176.000 -0.491 0.000 0.972 183 Q CA 1.308 56.853 55.803 -0.430 0.000 0.847 183 Q CB -0.085 28.412 28.738 -0.402 0.000 0.903 183 Q HN 0.389 nan 8.270 nan 0.000 0.433 184 W N 1.528 122.675 121.300 -0.253 0.000 2.355 184 W HA -0.131 4.542 4.660 0.021 0.000 0.309 184 W C 1.682 178.099 176.519 -0.171 0.000 1.206 184 W CA 1.506 58.819 57.345 -0.052 0.000 1.284 184 W CB -0.234 29.244 29.460 0.030 0.000 1.145 184 W HN 0.013 nan 8.180 nan 0.000 0.502 185 K N -0.319 119.965 120.400 -0.194 0.000 2.063 185 K HA -0.226 4.105 4.320 0.019 0.000 0.208 185 K C 2.311 178.788 176.600 -0.205 0.000 1.048 185 K CA 2.411 58.536 56.287 -0.269 0.000 0.928 185 K CB -0.544 31.870 32.500 -0.144 0.000 0.713 185 K HN 0.290 nan 8.250 nan 0.000 0.442 186 E N 1.011 121.094 120.200 -0.196 0.000 2.077 186 E HA -0.167 4.195 4.350 0.019 0.000 0.193 186 E C 1.717 178.289 176.600 -0.047 0.000 0.989 186 E CA 1.333 57.646 56.400 -0.146 0.000 0.800 186 E CB -1.072 28.503 29.700 -0.209 0.000 0.746 186 E HN 0.384 nan 8.360 nan 0.000 0.452 187 F N 0.116 119.950 119.950 -0.194 0.000 2.095 187 F HA -0.098 4.441 4.527 0.019 0.000 0.298 187 F C 2.354 177.961 175.800 -0.321 0.000 1.104 187 F CA 0.977 58.810 58.000 -0.278 0.000 1.232 187 F CB 0.026 38.768 39.000 -0.430 0.000 0.987 187 F HN 0.107 nan 8.300 nan 0.000 0.475 188 L N -0.672 120.419 121.223 -0.220 0.000 2.558 188 L HA -0.029 4.322 4.340 0.019 0.000 0.225 188 L C -0.154 176.678 176.870 -0.064 0.000 1.128 188 L CA 0.189 54.850 54.840 -0.298 0.000 0.868 188 L CB -0.460 41.014 42.059 -0.976 0.000 1.006 188 L HN 0.108 nan 8.230 nan 0.000 0.454 189 D N -0.737 119.646 120.400 -0.027 0.000 2.800 189 D HA -0.258 4.394 4.640 0.019 0.000 0.232 189 D C -0.352 176.000 176.300 0.086 0.000 1.137 189 D CA 0.816 54.840 54.000 0.041 0.000 0.718 189 D CB -1.395 39.462 40.800 0.095 0.000 1.084 189 D HN 0.257 nan 8.370 nan 0.000 0.432 190 Y N -0.292 119.919 120.300 -0.149 0.000 2.336 190 Y HA 0.430 4.992 4.550 0.019 0.000 0.335 190 Y C 1.341 177.199 175.900 -0.070 0.000 1.046 190 Y CA 0.596 58.638 58.100 -0.097 0.000 1.198 190 Y CB 0.698 38.977 38.460 -0.302 0.000 1.182 190 Y HN 0.014 nan 8.280 nan 0.000 0.502 191 K N 3.248 123.381 120.400 -0.445 0.000 2.099 191 K HA 0.058 4.389 4.320 0.019 0.000 0.203 191 K C 0.375 176.701 176.600 -0.457 0.000 1.047 191 K CA 1.274 57.351 56.287 -0.351 0.000 0.963 191 K CB -0.700 31.664 32.500 -0.227 0.000 0.759 191 K HN 0.769 nan 8.250 nan 0.000 0.451 192 D N 1.411 121.335 120.400 -0.793 0.000 2.443 192 D HA 0.065 4.717 4.640 0.019 0.000 0.234 192 D C 0.512 176.690 176.300 -0.204 0.000 1.172 192 D CA 0.607 54.318 54.000 -0.481 0.000 0.878 192 D CB 0.884 41.423 40.800 -0.435 0.000 1.204 192 D HN 0.536 nan 8.370 nan 0.000 0.453 193 S N 0.326 116.024 115.700 -0.002 0.000 2.576 193 S HA 0.481 4.963 4.470 0.019 0.000 0.276 193 S C 0.353 175.102 174.600 0.249 0.000 1.339 193 S CA -0.814 57.453 58.200 0.112 0.000 1.039 193 S CB 0.451 63.712 63.200 0.102 0.000 0.902 193 S HN 0.464 nan 8.310 nan 0.000 0.516 194 I N -1.211 119.542 120.570 0.304 0.000 2.740 194 I HA 0.928 5.109 4.170 0.019 0.000 0.303 194 I C 0.125 176.554 176.117 0.519 0.000 1.044 194 I CA -1.234 60.309 61.300 0.405 0.000 1.064 194 I CB 1.811 40.062 38.000 0.418 0.000 1.249 194 I HN 0.745 nan 8.210 nan 0.000 0.433 195 G N 2.927 112.009 108.800 0.469 0.000 2.473 195 G HA2 0.636 4.608 3.960 0.019 0.000 0.321 195 G HA3 0.636 4.608 3.960 0.019 0.000 0.321 195 G C -1.955 173.054 174.900 0.181 0.000 1.200 195 G CA -0.562 44.748 45.100 0.351 0.000 0.963 195 G HN 0.596 nan 8.290 nan 0.000 0.483 196 F N 1.329 121.017 119.950 -0.436 0.000 2.444 196 F HA 0.689 5.226 4.527 0.016 0.000 0.342 196 F C -0.443 175.052 175.800 -0.509 0.000 1.121 196 F CA -1.294 56.163 58.000 -0.906 0.000 0.997 196 F CB 1.317 39.345 39.000 -1.621 0.000 1.130 196 F HN 0.200 nan 8.300 nan 0.000 0.454 197 I N 6.972 126.963 120.570 -0.965 0.000 2.389 197 I HA 0.296 4.478 4.170 0.019 0.000 0.288 197 I C -0.776 174.724 176.117 -1.028 0.000 0.999 197 I CA -1.107 59.753 61.300 -0.733 0.000 1.129 197 I CB 1.749 39.480 38.000 -0.448 0.000 1.288 197 I HN 0.230 nan 8.210 nan 0.000 0.444 198 V N 6.477 125.957 119.914 -0.724 0.000 2.555 198 V HA 0.004 4.135 4.120 0.019 0.000 0.286 198 V C 1.378 177.219 176.094 -0.421 0.000 1.044 198 V CA -0.175 61.769 62.300 -0.592 0.000 1.026 198 V CB 0.519 32.170 31.823 -0.288 0.000 0.981 198 V HN 0.686 nan 8.190 nan 0.000 0.480 199 H N 2.588 121.458 119.070 -0.334 0.000 2.319 199 H HA -0.124 4.443 4.556 0.018 0.000 0.297 199 H C 2.034 177.268 175.328 -0.158 0.000 1.097 199 H CA 1.941 57.834 56.048 -0.257 0.000 1.285 199 H CB 0.156 29.785 29.762 -0.222 0.000 1.368 199 H HN 0.655 nan 8.280 nan 0.000 0.495 200 E N 0.761 120.965 120.200 0.007 0.000 2.160 200 E HA -0.134 4.227 4.350 0.019 0.000 0.195 200 E C 1.567 178.144 176.600 -0.039 0.000 0.991 200 E CA 0.798 57.192 56.400 -0.010 0.000 0.810 200 E CB -0.177 29.517 29.700 -0.010 0.000 0.742 200 E HN 0.517 nan 8.360 nan 0.000 0.466 201 D N 0.294 120.647 120.400 -0.078 0.000 2.350 201 D HA -0.075 4.577 4.640 0.019 0.000 0.216 201 D C 1.613 177.873 176.300 -0.068 0.000 0.968 201 D CA 0.782 54.733 54.000 -0.083 0.000 0.894 201 D CB -0.091 40.636 40.800 -0.122 0.000 0.909 201 D HN 0.140 nan 8.370 nan 0.000 0.520 202 A N 0.840 123.625 122.820 -0.059 0.000 2.067 202 A HA -0.159 4.173 4.320 0.019 0.000 0.219 202 A C 1.954 179.523 177.584 -0.023 0.000 1.158 202 A CA 0.900 52.913 52.037 -0.040 0.000 0.661 202 A CB -0.231 18.753 19.000 -0.026 0.000 0.801 202 A HN 0.127 nan 8.150 nan 0.000 0.452 203 K N -0.222 120.166 120.400 -0.020 0.000 2.504 203 K HA -0.002 4.329 4.320 0.019 0.000 0.195 203 K C 0.550 177.141 176.600 -0.014 0.000 1.036 203 K CA 0.217 56.497 56.287 -0.011 0.000 0.984 203 K CB 0.028 32.524 32.500 -0.007 0.000 0.788 203 K HN 0.453 nan 8.250 nan 0.000 0.488 204 R N 0.875 121.361 120.500 -0.022 0.000 2.583 204 R HA 0.229 4.581 4.340 0.019 0.000 0.268 204 R C 0.712 177.001 176.300 -0.018 0.000 1.101 204 R CA -0.144 55.942 56.100 -0.022 0.000 1.180 204 R CB 0.390 30.671 30.300 -0.032 0.000 1.128 204 R HN 0.081 nan 8.270 nan 0.000 0.568 205 S N 0.291 115.982 115.700 -0.016 0.000 2.592 205 S HA 0.097 4.578 4.470 0.019 0.000 0.256 205 S C 0.801 175.393 174.600 -0.014 0.000 1.369 205 S CA 0.351 58.544 58.200 -0.012 0.000 0.984 205 S CB -0.215 62.978 63.200 -0.010 0.000 0.919 205 S HN 0.728 nan 8.310 nan 0.000 0.576 206 D N 0.301 120.696 120.400 -0.009 0.000 2.856 206 D HA 0.495 5.146 4.640 0.019 0.000 0.242 206 D C 0.332 176.626 176.300 -0.009 0.000 1.226 206 D CA 0.563 54.557 54.000 -0.009 0.000 0.855 206 D CB -1.209 39.589 40.800 -0.004 0.000 1.065 206 D HN 0.905 nan 8.370 nan 0.000 0.462 207 K N -0.354 120.038 120.400 -0.013 0.000 2.156 207 K HA 0.843 5.175 4.320 0.019 0.000 0.254 207 K C 0.468 177.057 176.600 -0.017 0.000 0.950 207 K CA -0.164 56.115 56.287 -0.013 0.000 0.849 207 K CB 1.689 34.181 32.500 -0.013 0.000 1.100 207 K HN 0.653 nan 8.250 nan 0.000 0.434 208 G N 1.816 110.608 108.800 -0.014 0.000 2.509 208 G HA2 0.734 4.705 3.960 0.019 0.000 0.328 208 G HA3 0.734 4.705 3.960 0.019 0.000 0.328 208 G C -1.719 173.172 174.900 -0.016 0.000 1.194 208 G CA -0.967 44.124 45.100 -0.016 0.000 0.967 208 G HN 0.753 nan 8.290 nan 0.000 0.488 209 P HA 0.301 nan 4.420 nan 0.000 0.271 209 P C -0.317 176.960 177.300 -0.038 0.000 1.233 209 P CA -0.223 62.864 63.100 -0.022 0.000 0.789 209 P CB 1.818 33.507 31.700 -0.019 0.000 0.951 210 K N -0.619 119.754 120.400 -0.045 0.000 2.403 210 K HA 0.122 4.454 4.320 0.019 0.000 0.199 210 K C 0.362 176.899 176.600 -0.107 0.000 1.199 210 K CA -0.175 56.069 56.287 -0.072 0.000 0.924 210 K CB 0.165 32.627 32.500 -0.063 0.000 1.137 210 K HN 0.368 nan 8.250 nan 0.000 0.510 211 N N 2.283 120.935 118.700 -0.081 0.000 2.483 211 N HA -0.010 4.741 4.740 0.019 0.000 0.264 211 N C 0.752 176.180 175.510 -0.136 0.000 1.197 211 N CA 0.334 53.327 53.050 -0.097 0.000 0.927 211 N CB 1.428 39.909 38.487 -0.010 0.000 1.065 211 N HN 0.077 nan 8.380 nan 0.000 0.461 212 R N 2.656 123.020 120.500 -0.226 0.000 2.075 212 R HA 0.059 4.411 4.340 0.019 0.000 0.226 212 R C -0.313 175.673 176.300 -0.523 0.000 1.114 212 R CA 1.480 57.327 56.100 -0.422 0.000 0.972 212 R CB 0.126 30.099 30.300 -0.546 0.000 0.869 212 R HN 0.661 nan 8.270 nan 0.000 0.437 213 Y N -1.953 118.362 120.300 0.026 0.000 2.581 213 Y HA 0.519 5.077 4.550 0.013 0.000 0.345 213 Y C -0.685 175.316 175.900 0.169 0.000 1.036 213 Y CA -1.257 56.887 58.100 0.074 0.000 1.042 213 Y CB 2.711 41.208 38.460 0.062 0.000 1.289 213 Y HN -0.261 nan 8.280 nan 0.000 0.471 214 T N 2.158 116.975 114.554 0.437 0.000 2.971 214 T HA 0.625 4.986 4.350 0.019 0.000 0.304 214 T C -1.023 173.884 174.700 0.345 0.000 1.038 214 T CA -0.764 61.576 62.100 0.399 0.000 1.007 214 T CB 1.402 70.409 68.868 0.231 0.000 1.055 214 T HN 0.645 nan 8.240 nan 0.000 0.451 215 V N 0.000 120.104 119.914 0.316 0.000 2.409 215 V HA 0.000 4.132 4.120 0.019 0.000 0.244 215 V CA 0.000 62.374 62.300 0.123 0.000 1.235 215 V CB 0.000 31.803 31.823 -0.034 0.000 1.184 215 V HN 0.000 nan 8.190 nan 0.000 0.556