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 1xxd_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGTASVRG EWPWQVTLHT TRHLcGGSII GNQXXWILTA AHcVESPKIL DATA SEQUENCE RVYSGILNQA EIKEDSFFGV QEIIIHDQYK MAESGYDIAL LKLETTVNYA DATA SEQUENCE DSQRXPICLP SKGDRNIYTD cWVTGWGYRK LXRDKIQNTL QKAKIPLVTN DATA SEQUENCE EEcQKRYGHK ITHKMIcAYR EGKDAcKGDS GGSXXcVWHX XXXLVGITSW DATA SEQUENCE GEGcAQRERP GVYTNVVEYV DWILEKTQAV 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.156 176.117 0.065 0.000 1.063 16 I CA 0.000 61.330 61.300 0.050 0.000 1.566 16 I CB 0.000 38.002 38.000 0.004 0.000 1.214 17 V N 4.689 124.643 119.914 0.068 0.000 2.495 17 V HA 0.859 4.979 4.120 0.000 0.000 0.298 17 V C 0.686 176.813 176.094 0.054 0.000 1.031 17 V CA 0.697 63.036 62.300 0.065 0.000 0.871 17 V CB 1.259 33.125 31.823 0.073 0.000 0.988 17 V HN 1.611 nan 8.190 nan 0.000 0.432 18 G N 3.884 112.708 108.800 0.041 0.000 2.143 18 G HA2 -0.129 3.831 3.960 0.000 0.000 0.249 18 G HA3 -0.129 3.831 3.960 0.000 0.000 0.249 18 G C 0.601 175.523 174.900 0.037 0.000 0.981 18 G CA 0.393 45.510 45.100 0.027 0.000 0.665 18 G HN 1.716 nan 8.290 nan 0.000 0.528 19 G N -0.981 107.849 108.800 0.049 0.000 2.510 19 G HA2 0.832 4.792 3.960 0.000 0.000 0.280 19 G HA3 0.832 4.792 3.960 0.000 0.000 0.280 19 G C 0.172 175.117 174.900 0.075 0.000 1.386 19 G CA 0.670 45.813 45.100 0.071 0.000 1.047 19 G HN 1.548 nan 8.290 nan 0.000 0.527 20 T N -3.584 111.032 114.554 0.102 0.000 2.952 20 T HA 0.643 4.993 4.350 0.000 0.000 0.305 20 T C -0.022 174.724 174.700 0.077 0.000 1.064 20 T CA 0.119 62.273 62.100 0.090 0.000 1.008 20 T CB 1.366 70.305 68.868 0.119 0.000 1.078 20 T HN 1.526 nan 8.240 nan 0.000 0.459 21 A N 2.862 125.710 122.820 0.046 0.000 2.608 21 A HA 0.421 4.741 4.320 0.000 0.000 0.239 21 A C 0.779 178.384 177.584 0.036 0.000 1.018 21 A CA 0.091 52.145 52.037 0.028 0.000 0.766 21 A CB -0.501 18.512 19.000 0.022 0.000 0.928 21 A HN 0.919 nan 8.150 nan 0.000 0.512 22 S N 0.631 116.345 115.700 0.024 0.000 2.610 22 S HA 0.459 4.929 4.470 0.000 0.000 0.273 22 S C 0.158 174.744 174.600 -0.022 0.000 1.274 22 S CA -0.563 57.662 58.200 0.042 0.000 1.023 22 S CB 1.214 64.475 63.200 0.102 0.000 0.962 22 S HN 0.619 nan 8.310 nan 0.000 0.523 23 V N 2.794 122.650 119.914 -0.097 0.000 2.617 23 V HA 0.374 4.494 4.120 0.000 0.000 0.298 23 V C 0.433 176.435 176.094 -0.152 0.000 1.048 23 V CA -0.804 61.423 62.300 -0.121 0.000 0.964 23 V CB 1.469 33.198 31.823 -0.157 0.000 1.004 23 V HN 0.783 nan 8.190 nan 0.000 0.466 24 R N 2.909 123.350 120.500 -0.099 0.000 2.457 24 R HA 0.388 4.728 4.340 0.000 0.000 0.335 24 R C 0.922 177.135 176.300 -0.146 0.000 1.003 24 R CA 1.297 57.344 56.100 -0.087 0.000 1.003 24 R CB -0.499 29.776 30.300 -0.042 0.000 0.950 24 R HN 1.095 nan 8.270 nan 0.000 0.428 25 G N 2.919 111.597 108.800 -0.204 0.000 2.175 25 G HA2 -0.219 3.741 3.960 0.000 0.000 0.182 25 G HA3 -0.219 3.741 3.960 0.000 0.000 0.182 25 G C 0.556 175.190 174.900 -0.443 0.000 1.003 25 G CA 0.139 45.088 45.100 -0.253 0.000 0.666 25 G HN 0.638 nan 8.290 nan 0.000 0.506 26 E N -1.074 118.725 120.200 -0.669 0.000 2.190 26 E HA 0.142 4.492 4.350 0.000 0.000 0.191 26 E C 0.588 176.177 176.600 -1.685 0.000 0.978 26 E CA 0.498 56.156 56.400 -1.236 0.000 0.839 26 E CB 0.099 28.911 29.700 -1.480 0.000 0.787 26 E HN 0.669 nan 8.360 nan 0.000 0.473 27 W N 0.670 121.507 121.300 -0.772 0.000 1.506 27 W HA 0.306 4.966 4.660 0.000 0.000 0.296 27 W C -1.982 173.900 176.519 -1.061 0.000 0.847 27 W CA -1.464 55.097 57.345 -1.307 0.000 2.203 27 W CB 0.811 29.642 29.460 -1.048 0.000 2.219 27 W HN 0.004 nan 8.180 nan 0.000 0.464 28 P HA -0.245 nan 4.420 nan 0.000 0.219 28 P C 0.936 178.186 177.300 -0.083 0.000 1.144 28 P CA 2.038 65.004 63.100 -0.222 0.000 0.806 28 P CB 0.028 31.664 31.700 -0.106 0.000 0.771 29 W N 0.262 121.563 121.300 0.001 0.000 2.863 29 W HA 0.276 4.937 4.660 0.001 0.000 0.258 29 W C 0.830 177.385 176.519 0.059 0.000 1.298 29 W CA -0.369 56.978 57.345 0.002 0.000 1.451 29 W CB -1.493 27.947 29.460 -0.032 0.000 1.107 29 W HN -0.138 nan 8.180 nan 0.000 0.641 30 Q N 3.013 122.669 119.800 -0.241 0.000 2.271 30 Q HA 0.301 4.642 4.340 0.000 0.000 0.273 30 Q C -0.119 175.982 176.000 0.168 0.000 1.051 30 Q CA -0.049 55.735 55.803 -0.032 0.000 0.901 30 Q CB 0.953 29.562 28.738 -0.215 0.000 1.174 30 Q HN 0.274 nan 8.270 nan 0.000 0.385 31 V N 0.828 120.903 119.914 0.269 0.000 3.166 31 V HA 0.835 4.956 4.120 0.000 0.000 0.317 31 V C -0.448 175.916 176.094 0.450 0.000 1.136 31 V CA -0.537 61.959 62.300 0.325 0.000 1.035 31 V CB 2.014 33.984 31.823 0.245 0.000 1.110 31 V HN 0.760 nan 8.190 nan 0.000 0.450 32 T N 1.829 116.603 114.554 0.367 0.000 2.930 32 T HA 0.587 4.937 4.350 0.000 0.000 0.313 32 T C -0.796 174.128 174.700 0.373 0.000 1.019 32 T CA -0.321 62.017 62.100 0.397 0.000 1.004 32 T CB 0.129 68.969 68.868 -0.047 0.000 0.987 32 T HN 0.700 nan 8.240 nan 0.000 0.456 33 L N 5.927 127.317 121.223 0.277 0.000 2.410 33 L HA 0.427 4.767 4.340 0.000 0.000 0.273 33 L C 0.752 177.769 176.870 0.245 0.000 1.152 33 L CA -0.020 54.924 54.840 0.174 0.000 0.855 33 L CB 0.437 42.522 42.059 0.042 0.000 1.129 33 L HN 0.632 nan 8.230 nan 0.000 0.463 34 H N 0.561 119.643 119.070 0.020 0.000 2.690 34 H HA 0.508 5.064 4.556 0.000 0.000 0.368 34 H C -0.644 174.662 175.328 -0.037 0.000 1.150 34 H CA -0.873 55.175 56.048 -0.001 0.000 1.174 34 H CB 2.166 32.002 29.762 0.124 0.000 1.684 34 H HN 0.576 nan 8.280 nan 0.000 0.538 35 T N -0.685 113.881 114.554 0.021 0.000 2.856 35 T HA 0.249 4.599 4.350 0.000 0.000 0.283 35 T C 0.212 174.903 174.700 -0.016 0.000 1.008 35 T CA -1.094 61.000 62.100 -0.010 0.000 0.997 35 T CB 1.479 70.325 68.868 -0.037 0.000 0.992 35 T HN 0.604 nan 8.240 nan 0.000 0.454 36 T N 1.374 115.917 114.554 -0.017 0.000 3.281 36 T HA 0.493 4.843 4.350 0.000 0.000 0.359 36 T C 0.099 174.788 174.700 -0.019 0.000 1.459 36 T CA -0.910 61.177 62.100 -0.022 0.000 1.114 36 T CB -0.426 68.424 68.868 -0.030 0.000 1.162 36 T HN 0.830 nan 8.240 nan 0.000 0.665 37 R N 0.850 121.247 120.500 -0.171 0.000 1.052 37 R HA -0.189 4.151 4.340 0.000 0.000 0.427 37 R C -0.245 175.729 176.300 -0.543 0.000 1.365 37 R CA -0.003 55.912 56.100 -0.308 0.000 1.346 37 R CB -0.762 29.447 30.300 -0.152 0.000 3.713 37 R HN 1.002 nan 8.270 nan 0.000 0.503 38 H N 1.958 120.516 119.070 -0.853 0.000 3.094 38 H HA 0.071 4.627 4.556 0.000 0.000 0.320 38 H C 1.022 176.215 175.328 -0.225 0.000 1.000 38 H CA 1.114 56.765 56.048 -0.662 0.000 1.413 38 H CB 0.582 30.122 29.762 -0.370 0.000 1.405 38 H HN 0.413 nan 8.280 nan 0.000 0.586 39 L N 4.053 124.849 121.223 -0.711 0.000 2.519 39 L HA 0.338 4.679 4.340 0.000 0.000 0.194 39 L C -0.121 176.459 176.870 -0.484 0.000 1.072 39 L CA 0.825 55.417 54.840 -0.413 0.000 0.845 39 L CB 0.376 42.300 42.059 -0.226 0.000 1.138 39 L HN 0.664 nan 8.230 nan 0.000 0.487 40 c N -1.152 117.097 118.600 -0.586 0.000 3.285 40 c HA 0.831 5.401 4.570 0.000 0.000 0.320 40 c C 0.377 174.500 174.090 0.056 0.000 1.411 40 c CA -0.519 55.685 56.329 -0.208 0.000 1.429 40 c CB 1.109 43.556 42.510 -0.106 0.000 1.812 40 c HN 0.562 nan 8.230 nan 0.000 0.454 41 G N -0.503 108.454 108.800 0.260 0.000 2.509 41 G HA2 0.785 4.745 3.960 0.000 0.000 0.328 41 G HA3 0.785 4.745 3.960 0.000 0.000 0.328 41 G C -0.506 174.531 174.900 0.229 0.000 1.194 41 G CA 0.134 45.459 45.100 0.376 0.000 0.967 41 G HN 1.302 nan 8.290 nan 0.000 0.488 42 G N -1.263 107.681 108.800 0.241 0.000 2.645 42 G HA2 0.650 4.610 3.960 0.000 0.000 0.292 42 G HA3 0.650 4.610 3.960 0.000 0.000 0.292 42 G C -1.031 174.001 174.900 0.220 0.000 1.415 42 G CA -0.218 44.998 45.100 0.192 0.000 0.785 42 G HN 1.175 nan 8.290 nan 0.000 0.483 43 S N -0.993 114.837 115.700 0.216 0.000 2.570 43 S HA 0.678 5.149 4.470 0.000 0.000 0.286 43 S C -0.647 174.086 174.600 0.222 0.000 1.099 43 S CA -0.669 57.703 58.200 0.286 0.000 0.913 43 S CB 1.906 65.290 63.200 0.307 0.000 1.085 43 S HN 0.615 nan 8.310 nan 0.000 0.480 44 I N 2.146 122.867 120.570 0.252 0.000 2.395 44 I HA 0.363 4.533 4.170 0.000 0.000 0.289 44 I C 0.648 176.829 176.117 0.107 0.000 1.023 44 I CA -0.330 61.066 61.300 0.159 0.000 1.350 44 I CB 0.863 38.946 38.000 0.138 0.000 1.409 44 I HN 0.812 nan 8.210 nan 0.000 0.507 45 I N 1.790 122.427 120.570 0.112 0.000 4.620 45 I HA 0.556 4.726 4.170 0.000 0.000 0.347 45 I C 0.235 176.439 176.117 0.146 0.000 1.302 45 I CA -0.206 61.141 61.300 0.078 0.000 1.277 45 I CB 0.876 38.922 38.000 0.076 0.000 1.566 45 I HN 0.551 nan 8.210 nan 0.000 0.547 46 G N 1.716 110.654 108.800 0.231 0.000 2.703 46 G HA2 0.194 4.154 3.960 0.000 0.000 0.294 46 G HA3 0.194 4.154 3.960 0.000 0.000 0.294 46 G C 0.158 175.240 174.900 0.303 0.000 1.451 46 G CA -0.028 45.273 45.100 0.337 0.000 0.869 46 G HN 0.084 nan 8.290 nan 0.000 0.516 47 N N -0.245 118.615 118.700 0.265 0.000 2.242 47 N HA -0.203 4.537 4.740 0.000 0.000 0.191 47 N C 0.748 176.207 175.510 -0.084 0.000 1.005 47 N CA 2.263 55.340 53.050 0.045 0.000 0.877 47 N CB -0.320 38.136 38.487 -0.051 0.000 0.983 47 N HN 0.950 nan 8.380 nan 0.000 0.439 52 I N 4.011 124.717 120.570 0.227 0.000 2.466 52 I HA 0.347 4.517 4.170 0.000 0.000 0.289 52 I C -0.862 175.369 176.117 0.190 0.000 1.026 52 I CA -0.991 60.407 61.300 0.163 0.000 1.078 52 I CB 1.529 39.588 38.000 0.099 0.000 1.249 52 I HN 0.279 nan 8.210 nan 0.000 0.429 53 L N 6.102 127.429 121.223 0.172 0.000 2.289 53 L HA 0.664 5.004 4.340 0.000 0.000 0.285 53 L C 0.128 177.082 176.870 0.139 0.000 1.049 53 L CA 0.769 55.706 54.840 0.163 0.000 0.804 53 L CB 1.417 43.565 42.059 0.148 0.000 1.195 53 L HN 0.815 nan 8.230 nan 0.000 0.428 54 T N 2.821 117.445 114.554 0.117 0.000 2.598 54 T HA 0.842 5.192 4.350 0.000 0.000 0.289 54 T C -1.021 173.703 174.700 0.039 0.000 1.056 54 T CA 0.069 62.218 62.100 0.083 0.000 1.088 54 T CB 0.884 69.793 68.868 0.067 0.000 1.519 54 T HN 0.808 nan 8.240 nan 0.000 0.488 55 A N -0.043 122.771 122.820 -0.010 0.000 2.252 55 A HA 0.814 5.135 4.320 0.000 0.000 0.305 55 A C 1.292 178.800 177.584 -0.128 0.000 1.097 55 A CA 0.289 52.301 52.037 -0.041 0.000 0.849 55 A CB 0.306 19.271 19.000 -0.059 0.000 1.142 55 A HN 1.138 nan 8.150 nan 0.000 0.499 56 A N -0.379 122.327 122.820 -0.190 0.000 1.911 56 A HA 0.054 4.374 4.320 0.000 0.000 0.212 56 A C 1.764 179.158 177.584 -0.317 0.000 1.189 56 A CA 1.274 53.033 52.037 -0.463 0.000 0.639 56 A CB -0.952 17.311 19.000 -1.227 0.000 0.839 56 A HN 1.027 nan 8.150 nan 0.000 0.449 57 H N -0.546 118.403 119.070 -0.203 0.000 2.457 57 H HA -0.106 4.450 4.556 0.000 0.000 0.297 57 H C 1.156 176.487 175.328 0.005 0.000 1.092 57 H CA 1.058 57.124 56.048 0.031 0.000 1.309 57 H CB -1.757 28.079 29.762 0.123 0.000 1.382 57 H HN 0.305 nan 8.280 nan 0.000 0.535 58 c N 2.836 121.236 118.600 -0.333 0.000 3.106 58 c HA 0.172 4.742 4.570 0.000 0.000 0.451 58 c C 0.336 174.370 174.090 -0.094 0.000 1.448 58 c CA 0.472 56.663 56.329 -0.230 0.000 1.236 58 c CB -2.820 39.561 42.510 -0.215 0.000 1.455 58 c HN 0.484 nan 8.230 nan 0.000 0.623 59 V N 0.969 120.893 119.914 0.018 0.000 2.838 59 V HA -0.038 4.082 4.120 0.000 0.000 0.415 59 V C -0.208 175.898 176.094 0.020 0.000 0.682 59 V CA -0.017 62.291 62.300 0.013 0.000 1.944 59 V CB -0.310 31.517 31.823 0.006 0.000 2.451 59 V HN 0.534 nan 8.190 nan 0.000 0.482 60 E N 2.512 122.723 120.200 0.018 0.000 2.723 60 E HA 0.538 4.888 4.350 0.000 0.000 0.219 60 E C -0.171 176.440 176.600 0.019 0.000 1.060 60 E CA 0.614 57.027 56.400 0.021 0.000 1.291 60 E CB 1.097 30.809 29.700 0.020 0.000 1.265 60 E HN 0.756 nan 8.360 nan 0.000 0.438 61 S N 0.289 116.000 115.700 0.018 0.000 2.546 61 S HA 0.256 4.726 4.470 0.000 0.000 0.303 61 S C -2.598 172.013 174.600 0.018 0.000 1.067 61 S CA -0.750 57.461 58.200 0.018 0.000 0.944 61 S CB 0.989 64.198 63.200 0.015 0.000 1.155 61 S HN -0.101 nan 8.310 nan 0.000 0.449 62 P HA 0.020 nan 4.420 nan 0.000 0.234 62 P C 0.768 178.081 177.300 0.022 0.000 1.167 62 P CA 0.552 63.664 63.100 0.021 0.000 0.763 62 P CB -0.088 31.623 31.700 0.019 0.000 0.835 63 K N 0.949 121.362 120.400 0.021 0.000 2.444 63 K HA 0.092 4.412 4.320 0.000 0.000 0.193 63 K C 1.267 177.880 176.600 0.021 0.000 1.024 63 K CA 0.284 56.587 56.287 0.026 0.000 1.077 63 K CB -0.625 31.889 32.500 0.023 0.000 0.833 63 K HN 0.238 nan 8.250 nan 0.000 0.517 64 I N -1.722 118.856 120.570 0.013 0.000 3.974 64 I HA 0.326 4.497 4.170 0.000 0.000 0.334 64 I C -0.777 175.339 176.117 -0.001 0.000 1.437 64 I CA -0.754 60.548 61.300 0.003 0.000 1.113 64 I CB 0.318 38.319 38.000 0.002 0.000 1.063 64 I HN -0.064 nan 8.210 nan 0.000 0.400 65 L N 2.076 123.303 121.223 0.006 0.000 2.341 65 L HA 0.702 5.043 4.340 0.000 0.000 0.267 65 L C -0.474 176.394 176.870 -0.003 0.000 1.009 65 L CA -0.805 54.041 54.840 0.010 0.000 0.819 65 L CB 1.885 43.956 42.059 0.020 0.000 1.323 65 L HN 0.130 nan 8.230 nan 0.000 0.425 66 R N 1.778 122.263 120.500 -0.025 0.000 2.564 66 R HA 0.522 4.862 4.340 0.000 0.000 0.284 66 R C -1.563 174.665 176.300 -0.121 0.000 1.031 66 R CA -0.777 55.238 56.100 -0.141 0.000 0.904 66 R CB 2.369 32.309 30.300 -0.600 0.000 1.199 66 R HN 0.267 nan 8.270 nan 0.000 0.443 67 V N 4.125 124.021 119.914 -0.031 0.000 2.311 67 V HA 0.278 4.398 4.120 0.000 0.000 0.275 67 V C -0.831 175.286 176.094 0.039 0.000 1.022 67 V CA -0.663 61.671 62.300 0.057 0.000 0.830 67 V CB 0.378 32.288 31.823 0.145 0.000 1.012 67 V HN 0.547 nan 8.190 nan 0.000 0.452 68 Y N 3.421 123.778 120.300 0.096 0.000 2.425 68 Y HA 0.455 5.005 4.550 0.000 0.000 0.347 68 Y C 1.043 177.034 175.900 0.152 0.000 0.976 68 Y CA -0.202 57.942 58.100 0.074 0.000 1.190 68 Y CB 1.285 39.648 38.460 -0.160 0.000 1.136 68 Y HN 0.699 nan 8.280 nan 0.000 0.517 69 S N 0.949 116.865 115.700 0.359 0.000 2.690 69 S HA 0.660 5.130 4.470 0.000 0.000 0.291 69 S C 0.886 175.634 174.600 0.247 0.000 1.138 69 S CA -0.368 58.017 58.200 0.308 0.000 1.013 69 S CB 1.492 64.897 63.200 0.342 0.000 1.053 69 S HN 1.315 nan 8.310 nan 0.000 0.539 70 G N 0.415 109.330 108.800 0.191 0.000 2.305 70 G HA2 -0.171 3.789 3.960 0.000 0.000 0.287 70 G HA3 -0.171 3.789 3.960 0.000 0.000 0.287 70 G C -0.208 174.776 174.900 0.140 0.000 1.036 70 G CA 0.262 45.444 45.100 0.138 0.000 0.887 70 G HN 0.669 nan 8.290 nan 0.000 0.505 71 I N -0.162 120.522 120.570 0.191 0.000 2.378 71 I HA 0.364 4.534 4.170 0.000 0.000 0.291 71 I C 0.975 177.270 176.117 0.297 0.000 0.992 71 I CA -0.841 60.564 61.300 0.175 0.000 1.154 71 I CB 1.452 39.504 38.000 0.087 0.000 1.315 71 I HN 0.084 nan 8.210 nan 0.000 0.448 72 L N 6.812 128.167 121.223 0.220 0.000 2.262 72 L HA 0.360 4.701 4.340 0.000 0.000 0.197 72 L C 0.506 177.582 176.870 0.343 0.000 1.073 72 L CA 1.448 56.441 54.840 0.257 0.000 0.800 72 L CB -0.145 41.985 42.059 0.117 0.000 0.987 72 L HN 0.476 nan 8.230 nan 0.000 0.470 73 N N 0.585 119.397 118.700 0.187 0.000 2.430 73 N HA 0.123 4.864 4.740 0.000 0.000 0.292 73 N C 0.239 175.754 175.510 0.008 0.000 1.051 73 N CA -0.200 52.936 53.050 0.144 0.000 0.917 73 N CB 1.641 40.168 38.487 0.067 0.000 1.164 73 N HN 0.122 nan 8.380 nan 0.000 0.484 74 Q N 2.072 121.824 119.800 -0.080 0.000 2.364 74 Q HA 0.012 4.352 4.340 0.000 0.000 0.209 74 Q C 1.402 177.294 176.000 -0.179 0.000 0.977 74 Q CA 1.327 56.960 55.803 -0.283 0.000 0.885 74 Q CB -0.009 28.528 28.738 -0.336 0.000 0.941 74 Q HN 0.769 nan 8.270 nan 0.000 0.464 75 A N 0.857 123.618 122.820 -0.098 0.000 1.874 75 A HA -0.172 4.148 4.320 0.000 0.000 0.214 75 A C 1.758 179.289 177.584 -0.088 0.000 1.189 75 A CA 1.234 53.222 52.037 -0.081 0.000 0.615 75 A CB -0.714 18.260 19.000 -0.043 0.000 0.830 75 A HN 0.632 nan 8.150 nan 0.000 0.443 76 E N 0.474 120.633 120.200 -0.070 0.000 2.301 76 E HA -0.206 4.144 4.350 0.000 0.000 0.202 76 E C 0.194 176.735 176.600 -0.099 0.000 1.017 76 E CA 0.829 57.193 56.400 -0.060 0.000 0.831 76 E CB -0.847 28.833 29.700 -0.034 0.000 0.742 76 E HN 0.630 nan 8.360 nan 0.000 0.491 77 I N 2.781 123.241 120.570 -0.182 0.000 2.577 77 I HA -0.005 4.165 4.170 0.000 0.000 0.299 77 I C 0.647 176.656 176.117 -0.180 0.000 1.157 77 I CA 0.281 61.405 61.300 -0.293 0.000 1.418 77 I CB -0.102 37.552 38.000 -0.576 0.000 1.467 77 I HN 0.023 nan 8.210 nan 0.000 0.624 78 K N 4.529 124.876 120.400 -0.088 0.000 2.450 78 K HA 0.205 4.526 4.320 0.000 0.000 0.248 78 K C 1.059 177.661 176.600 0.004 0.000 1.056 78 K CA -0.551 55.713 56.287 -0.039 0.000 0.974 78 K CB 0.582 33.072 32.500 -0.017 0.000 1.334 78 K HN 0.395 nan 8.250 nan 0.000 0.516 79 E N 1.226 121.435 120.200 0.016 0.000 2.077 79 E HA -0.170 4.181 4.350 0.000 0.000 0.193 79 E C -0.149 176.498 176.600 0.079 0.000 0.989 79 E CA 1.396 57.821 56.400 0.041 0.000 0.800 79 E CB -0.011 29.704 29.700 0.025 0.000 0.746 79 E HN 0.516 nan 8.360 nan 0.000 0.452 80 D N 1.493 121.929 120.400 0.059 0.000 2.428 80 D HA 0.072 4.712 4.640 0.000 0.000 0.221 80 D C -1.012 175.334 176.300 0.075 0.000 1.123 80 D CA -0.455 53.582 54.000 0.062 0.000 0.869 80 D CB 1.073 41.890 40.800 0.030 0.000 1.032 80 D HN 0.120 nan 8.370 nan 0.000 0.506 81 S N 1.671 117.431 115.700 0.100 0.000 2.513 81 S HA 0.841 5.311 4.470 0.000 0.000 0.299 81 S C -0.390 174.174 174.600 -0.061 0.000 1.087 81 S CA -0.906 57.238 58.200 -0.095 0.000 1.012 81 S CB 1.121 64.206 63.200 -0.191 0.000 1.044 81 S HN 0.546 nan 8.310 nan 0.000 0.485 82 F N -1.301 118.364 119.950 -0.475 0.000 2.779 82 F HA 0.844 5.371 4.527 0.000 0.000 0.316 82 F C -2.122 173.252 175.800 -0.710 0.000 1.164 82 F CA -1.956 55.617 58.000 -0.712 0.000 0.924 82 F CB 0.630 38.947 39.000 -1.137 0.000 1.348 82 F HN 0.449 nan 8.300 nan 0.000 0.467 83 F N 0.820 120.691 119.950 -0.132 0.000 2.492 83 F HA 0.752 5.279 4.527 0.000 0.000 0.327 83 F C 0.763 176.568 175.800 0.008 0.000 1.079 83 F CA -0.981 56.932 58.000 -0.144 0.000 0.967 83 F CB 1.996 40.935 39.000 -0.101 0.000 1.169 83 F HN 0.823 nan 8.300 nan 0.000 0.472 84 G N 0.754 109.633 108.800 0.131 0.000 2.425 84 G HA2 0.519 4.479 3.960 0.000 0.000 0.302 84 G HA3 0.519 4.479 3.960 0.000 0.000 0.302 84 G C -1.284 173.653 174.900 0.062 0.000 1.159 84 G CA -0.584 44.589 45.100 0.121 0.000 0.865 84 G HN 0.464 nan 8.290 nan 0.000 0.515 85 V N 1.727 121.667 119.914 0.044 0.000 2.383 85 V HA 0.159 4.279 4.120 0.000 0.000 0.275 85 V C 1.213 177.296 176.094 -0.019 0.000 1.036 85 V CA -0.206 62.093 62.300 -0.002 0.000 0.889 85 V CB 1.192 33.023 31.823 0.014 0.000 0.985 85 V HN 1.005 nan 8.190 nan 0.000 0.459 86 Q N 3.734 123.497 119.800 -0.062 0.000 2.096 86 Q HA 0.001 4.341 4.340 0.000 0.000 0.197 86 Q C 0.345 176.331 176.000 -0.023 0.000 0.964 86 Q CA 1.242 57.013 55.803 -0.054 0.000 0.838 86 Q CB 0.494 29.172 28.738 -0.099 0.000 0.906 86 Q HN 0.938 nan 8.270 nan 0.000 0.444 87 E N -0.861 119.328 120.200 -0.018 0.000 2.380 87 E HA 0.346 4.696 4.350 0.000 0.000 0.281 87 E C -1.318 175.315 176.600 0.055 0.000 0.999 87 E CA -0.585 55.831 56.400 0.027 0.000 0.800 87 E CB 0.731 30.460 29.700 0.048 0.000 1.228 87 E HN 0.079 nan 8.360 nan 0.000 0.436 88 I N 2.673 123.284 120.570 0.067 0.000 2.297 88 I HA 0.344 4.514 4.170 0.000 0.000 0.291 88 I C -0.304 175.884 176.117 0.117 0.000 1.033 88 I CA -0.678 60.673 61.300 0.085 0.000 1.253 88 I CB 0.540 38.576 38.000 0.059 0.000 1.396 88 I HN 0.403 nan 8.210 nan 0.000 0.476 89 I N 7.405 128.074 120.570 0.166 0.000 2.336 89 I HA 0.447 4.618 4.170 0.000 0.000 0.292 89 I C -0.207 176.059 176.117 0.248 0.000 0.991 89 I CA -0.371 61.050 61.300 0.201 0.000 1.227 89 I CB 1.341 39.461 38.000 0.201 0.000 1.366 89 I HN 0.432 nan 8.210 nan 0.000 0.466 90 I N 4.980 125.690 120.570 0.232 0.000 2.582 90 I HA 0.248 4.418 4.170 0.000 0.000 0.292 90 I C 0.182 176.422 176.117 0.205 0.000 1.066 90 I CA -0.816 60.586 61.300 0.171 0.000 1.053 90 I CB 1.826 39.865 38.000 0.065 0.000 1.241 90 I HN 0.543 nan 8.210 nan 0.000 0.421 91 H N 5.734 124.784 119.070 -0.034 0.000 3.140 91 H HA -0.060 4.496 4.556 -0.000 0.000 0.316 91 H C 0.149 175.482 175.328 0.008 0.000 0.986 91 H CA 0.994 56.935 56.048 -0.178 0.000 1.397 91 H CB 0.990 30.499 29.762 -0.422 0.000 1.377 91 H HN 0.601 nan 8.280 nan 0.000 0.585 92 D N 3.520 123.826 120.400 -0.155 0.000 2.348 92 D HA -0.119 4.521 4.640 0.000 0.000 0.216 92 D C 1.459 177.754 176.300 -0.007 0.000 0.970 92 D CA 0.864 54.843 54.000 -0.034 0.000 0.889 92 D CB 0.266 41.032 40.800 -0.057 0.000 0.912 92 D HN 0.639 nan 8.370 nan 0.000 0.524 93 Q N -0.690 119.158 119.800 0.080 0.000 2.356 93 Q HA -0.010 4.330 4.340 0.000 0.000 0.205 93 Q C -0.001 175.894 176.000 -0.174 0.000 0.901 93 Q CA -0.325 55.390 55.803 -0.146 0.000 0.938 93 Q CB 0.356 28.809 28.738 -0.474 0.000 1.081 93 Q HN 0.209 nan 8.270 nan 0.000 0.517 94 Y N 0.751 121.027 120.300 -0.041 0.000 2.597 94 Y HA -0.081 4.469 4.550 -0.000 0.000 0.336 94 Y C 0.789 176.677 175.900 -0.019 0.000 1.216 94 Y CA 1.111 59.212 58.100 0.001 0.000 1.463 94 Y CB 0.594 39.082 38.460 0.046 0.000 1.303 94 Y HN -0.155 nan 8.280 nan 0.000 0.576 95 K N 3.438 123.250 120.400 -0.980 0.000 2.864 95 K HA 0.287 4.608 4.320 0.000 0.000 0.192 95 K C -1.084 174.971 176.600 -0.909 0.000 1.576 95 K CA -0.017 55.815 56.287 -0.758 0.000 1.283 95 K CB 0.660 32.953 32.500 -0.345 0.000 1.778 95 K HN 0.761 nan 8.250 nan 0.000 0.611 96 M N 0.524 119.649 119.600 -0.792 0.000 2.234 96 M HA 0.267 4.747 4.480 0.000 0.000 0.267 96 M C 0.037 176.162 176.300 -0.292 0.000 1.022 96 M CA -0.285 54.735 55.300 -0.467 0.000 0.993 96 M CB 2.058 34.474 32.600 -0.307 0.000 1.836 96 M HN 0.198 nan 8.290 nan 0.000 0.479 97 A N 2.638 125.389 122.820 -0.115 0.000 1.929 97 A HA -0.217 4.103 4.320 0.000 0.000 0.221 97 A C 1.543 178.971 177.584 -0.259 0.000 1.211 97 A CA 2.420 54.417 52.037 -0.065 0.000 0.657 97 A CB -0.581 18.231 19.000 -0.313 0.000 0.827 97 A HN 0.903 nan 8.150 nan 0.000 0.462 98 E N -0.288 119.541 120.200 -0.618 0.000 2.219 98 E HA -0.155 4.195 4.350 0.000 0.000 0.198 98 E C 1.990 178.376 176.600 -0.357 0.000 0.998 98 E CA 1.413 57.265 56.400 -0.913 0.000 0.818 98 E CB -0.335 28.786 29.700 -0.965 0.000 0.741 98 E HN 0.586 nan 8.360 nan 0.000 0.477 99 S N -0.403 115.171 115.700 -0.209 0.000 2.478 99 S HA 0.207 4.677 4.470 0.000 0.000 0.222 99 S C 0.794 175.396 174.600 0.003 0.000 1.008 99 S CA 0.513 58.667 58.200 -0.076 0.000 0.928 99 S CB 0.582 63.742 63.200 -0.066 0.000 0.781 99 S HN 0.555 nan 8.310 nan 0.000 0.518 100 G N -0.186 108.624 108.800 0.017 0.000 2.422 100 G HA2 -0.031 3.930 3.960 0.000 0.000 0.607 100 G HA3 -0.031 3.930 3.960 0.000 0.000 0.607 100 G C -0.562 174.436 174.900 0.163 0.000 1.270 100 G CA -0.463 44.642 45.100 0.008 0.000 0.992 100 G HN 0.268 nan 8.290 nan 0.000 0.499 101 Y N -1.772 118.538 120.300 0.017 0.000 4.177 101 Y HA -0.181 4.368 4.550 -0.000 0.000 0.227 101 Y C 0.983 176.859 175.900 -0.039 0.000 1.154 101 Y CA 1.188 59.213 58.100 -0.126 0.000 1.887 101 Y CB -1.376 37.010 38.460 -0.123 0.000 1.594 101 Y HN 0.806 nan 8.280 nan 0.000 0.668 102 D N 1.791 122.253 120.400 0.103 0.000 2.688 102 D HA 0.361 5.002 4.640 0.000 0.000 0.228 102 D C -0.083 176.146 176.300 -0.119 0.000 1.116 102 D CA 0.330 54.380 54.000 0.082 0.000 1.023 102 D CB -0.291 40.620 40.800 0.184 0.000 1.100 102 D HN 0.463 nan 8.370 nan 0.000 0.487 103 I N 0.584 120.982 120.570 -0.286 0.000 2.722 103 I HA 0.685 4.855 4.170 0.000 0.000 0.295 103 I C -1.819 174.193 176.117 -0.175 0.000 1.161 103 I CA -0.705 60.427 61.300 -0.280 0.000 1.032 103 I CB 1.755 39.410 38.000 -0.575 0.000 1.244 103 I HN 0.207 nan 8.210 nan 0.000 0.421 104 A N 7.350 130.179 122.820 0.016 0.000 2.549 104 A HA 0.740 5.060 4.320 0.000 0.000 0.297 104 A C -1.990 175.747 177.584 0.255 0.000 1.061 104 A CA -0.576 51.555 52.037 0.156 0.000 0.690 104 A CB 1.807 20.824 19.000 0.029 0.000 1.287 104 A HN 0.671 nan 8.150 nan 0.000 0.402 105 L N 1.657 123.074 121.223 0.322 0.000 2.322 105 L HA 0.557 4.897 4.340 0.000 0.000 0.279 105 L C -0.852 176.182 176.870 0.273 0.000 1.036 105 L CA -0.613 54.392 54.840 0.276 0.000 0.807 105 L CB 1.518 43.675 42.059 0.165 0.000 1.226 105 L HN 0.587 nan 8.230 nan 0.000 0.433 106 L N 3.997 125.388 121.223 0.281 0.000 2.319 106 L HA 0.439 4.779 4.340 0.000 0.000 0.281 106 L C -0.298 176.595 176.870 0.039 0.000 1.005 106 L CA -0.515 54.417 54.840 0.153 0.000 0.828 106 L CB 1.881 43.990 42.059 0.084 0.000 1.227 106 L HN 0.552 nan 8.230 nan 0.000 0.415 107 K N 4.525 124.834 120.400 -0.151 0.000 2.156 107 K HA 0.610 4.930 4.320 0.000 0.000 0.271 107 K C -0.950 175.397 176.600 -0.422 0.000 0.995 107 K CA -0.571 55.278 56.287 -0.729 0.000 0.890 107 K CB 1.246 33.308 32.500 -0.729 0.000 1.073 107 K HN 0.511 nan 8.250 nan 0.000 0.454 108 L N 3.336 124.268 121.223 -0.486 0.000 2.375 108 L HA 0.271 4.611 4.340 0.000 0.000 0.268 108 L C 1.256 177.996 176.870 -0.218 0.000 1.058 108 L CA -0.538 54.146 54.840 -0.260 0.000 0.803 108 L CB 1.416 43.322 42.059 -0.255 0.000 1.212 108 L HN 0.788 nan 8.230 nan 0.000 0.451 109 E N 0.026 120.166 120.200 -0.100 0.000 2.072 109 E HA -0.055 4.295 4.350 0.000 0.000 0.190 109 E C 0.067 176.628 176.600 -0.066 0.000 0.982 109 E CA 1.082 57.436 56.400 -0.077 0.000 0.803 109 E CB 0.219 29.895 29.700 -0.040 0.000 0.755 109 E HN 0.749 nan 8.360 nan 0.000 0.453 110 T N -0.668 113.878 114.554 -0.014 0.000 2.925 110 T HA 0.370 4.720 4.350 0.000 0.000 0.285 110 T C 0.163 174.878 174.700 0.024 0.000 1.021 110 T CA -0.956 61.154 62.100 0.017 0.000 1.042 110 T CB 1.888 70.786 68.868 0.049 0.000 1.037 110 T HN -0.232 nan 8.240 nan 0.000 0.481 111 T N 1.345 115.897 114.554 -0.003 0.000 2.813 111 T HA 0.414 4.764 4.350 0.000 0.000 0.297 111 T C 0.034 174.754 174.700 0.033 0.000 1.036 111 T CA -0.527 61.542 62.100 -0.052 0.000 1.044 111 T CB 0.633 69.461 68.868 -0.067 0.000 0.993 111 T HN 0.504 nan 8.240 nan 0.000 0.535 112 V N 2.634 122.492 119.914 -0.093 0.000 2.398 112 V HA 0.332 4.452 4.120 0.000 0.000 0.286 112 V C 0.200 176.307 176.094 0.022 0.000 1.026 112 V CA -0.950 61.328 62.300 -0.037 0.000 0.868 112 V CB 1.480 33.165 31.823 -0.230 0.000 0.982 112 V HN 0.827 nan 8.190 nan 0.000 0.443 113 N N 3.766 122.550 118.700 0.140 0.000 2.472 113 N HA 0.246 4.986 4.740 0.000 0.000 0.277 113 N C -1.149 174.501 175.510 0.233 0.000 1.081 113 N CA -0.236 52.860 53.050 0.076 0.000 0.973 113 N CB 0.520 39.060 38.487 0.087 0.000 1.105 113 N HN 0.428 nan 8.380 nan 0.000 0.470 114 Y N 1.812 122.144 120.300 0.053 0.000 2.316 114 Y HA 0.639 5.189 4.550 0.000 0.000 0.331 114 Y C 0.605 176.536 175.900 0.051 0.000 1.083 114 Y CA -1.250 56.884 58.100 0.056 0.000 1.206 114 Y CB 0.621 39.111 38.460 0.050 0.000 1.195 114 Y HN 0.663 nan 8.280 nan 0.000 0.497 115 A N 1.956 124.900 122.820 0.207 0.000 2.581 115 A HA 0.443 4.763 4.320 0.000 0.000 0.290 115 A C 0.310 177.938 177.584 0.073 0.000 1.119 115 A CA -0.717 51.391 52.037 0.118 0.000 0.670 115 A CB 0.591 19.648 19.000 0.096 0.000 1.280 115 A HN 0.497 nan 8.150 nan 0.000 0.425 116 D N 0.498 120.923 120.400 0.041 0.000 2.280 116 D HA -0.104 4.536 4.640 0.000 0.000 0.206 116 D C 1.578 177.871 176.300 -0.013 0.000 0.988 116 D CA 2.245 56.248 54.000 0.006 0.000 0.886 116 D CB -0.014 40.781 40.800 -0.008 0.000 0.914 116 D HN 0.412 nan 8.370 nan 0.000 0.473 117 S N -1.064 114.646 115.700 0.017 0.000 2.523 117 S HA 0.151 4.622 4.470 0.000 0.000 0.217 117 S C 0.608 175.240 174.600 0.053 0.000 0.996 117 S CA -0.285 57.925 58.200 0.018 0.000 0.921 117 S CB 0.888 64.112 63.200 0.039 0.000 0.829 117 S HN 0.163 nan 8.310 nan 0.000 0.495 118 Q N 1.177 121.025 119.800 0.080 0.000 3.021 118 Q HA 0.437 4.777 4.340 0.000 0.000 0.234 118 Q C -0.717 175.322 176.000 0.065 0.000 0.930 118 Q CA -0.100 55.774 55.803 0.118 0.000 0.714 118 Q CB 1.468 30.327 28.738 0.202 0.000 1.325 118 Q HN 0.225 nan 8.270 nan 0.000 0.473 122 I N 0.672 121.087 120.570 -0.259 0.000 2.412 122 I HA 0.377 4.547 4.170 0.000 0.000 0.296 122 I C 0.212 176.124 176.117 -0.342 0.000 0.987 122 I CA -0.601 60.367 61.300 -0.553 0.000 1.180 122 I CB 1.158 38.478 38.000 -1.133 0.000 1.340 122 I HN 0.495 nan 8.210 nan 0.000 0.455 123 C N 7.041 126.135 119.300 -0.344 0.000 2.679 123 C HA 0.228 4.689 4.460 0.000 0.000 0.417 123 C C 0.495 175.387 174.990 -0.163 0.000 1.302 123 C CA -0.380 58.495 59.018 -0.238 0.000 1.973 123 C CB -0.467 27.086 27.740 -0.312 0.000 2.715 123 C HN 0.532 nan 8.230 nan 0.000 0.628 124 L N 4.098 125.304 121.223 -0.028 0.000 2.375 124 L HA 0.376 4.716 4.340 0.000 0.000 0.268 124 L C -2.061 174.898 176.870 0.148 0.000 1.058 124 L CA -1.646 53.221 54.840 0.044 0.000 0.803 124 L CB 0.412 42.497 42.059 0.044 0.000 1.212 124 L HN 0.390 nan 8.230 nan 0.000 0.451 125 P HA 0.044 nan 4.420 nan 0.000 0.262 125 P C -0.880 176.482 177.300 0.105 0.000 1.199 125 P CA 0.098 63.278 63.100 0.133 0.000 0.763 125 P CB 0.517 32.276 31.700 0.099 0.000 0.790 126 S N 2.758 118.512 115.700 0.091 0.000 2.565 126 S HA 0.090 4.560 4.470 0.000 0.000 0.276 126 S C 1.471 176.097 174.600 0.043 0.000 1.326 126 S CA -0.543 57.696 58.200 0.064 0.000 1.045 126 S CB 0.895 64.130 63.200 0.059 0.000 0.918 126 S HN 0.401 nan 8.310 nan 0.000 0.505 127 K N 2.556 122.978 120.400 0.037 0.000 2.001 127 K HA -0.140 4.180 4.320 0.000 0.000 0.214 127 K C 1.864 178.471 176.600 0.012 0.000 1.050 127 K CA 1.490 57.792 56.287 0.026 0.000 0.934 127 K CB -0.879 31.635 32.500 0.023 0.000 0.718 127 K HN 0.816 nan 8.250 nan 0.000 0.443 128 G N 1.920 110.725 108.800 0.009 0.000 2.420 128 G HA2 -0.368 3.592 3.960 0.000 0.000 0.248 128 G HA3 -0.368 3.592 3.960 0.000 0.000 0.248 128 G C -0.434 174.457 174.900 -0.014 0.000 1.098 128 G CA 1.070 46.168 45.100 -0.003 0.000 1.001 128 G HN 0.709 nan 8.290 nan 0.000 0.710 129 D N -0.310 120.076 120.400 -0.024 0.000 7.487 129 D HA -0.119 4.521 4.640 0.000 0.000 0.225 129 D C 1.296 177.569 176.300 -0.044 0.000 1.430 129 D CA 0.656 54.629 54.000 -0.046 0.000 1.103 129 D CB -0.318 40.444 40.800 -0.063 0.000 1.630 129 D HN 0.514 nan 8.370 nan 0.000 0.933 130 R N 0.929 121.406 120.500 -0.038 0.000 2.152 130 R HA -0.148 4.192 4.340 0.000 0.000 0.232 130 R C 0.513 176.784 176.300 -0.047 0.000 1.117 130 R CA 1.134 57.214 56.100 -0.033 0.000 0.981 130 R CB 0.067 30.346 30.300 -0.035 0.000 0.870 130 R HN 0.606 nan 8.270 nan 0.000 0.451 131 N N -0.075 118.580 118.700 -0.074 0.000 2.312 131 N HA 0.181 4.921 4.740 0.000 0.000 0.296 131 N C -1.006 174.398 175.510 -0.176 0.000 1.193 131 N CA -1.041 51.946 53.050 -0.106 0.000 0.773 131 N CB 1.501 39.936 38.487 -0.086 0.000 1.435 131 N HN 0.121 nan 8.380 nan 0.000 0.484 132 I N -0.742 119.580 120.570 -0.414 0.000 2.623 132 I HA 0.414 4.584 4.170 0.000 0.000 0.275 132 I C -1.197 174.744 176.117 -0.294 0.000 1.108 132 I CA -0.986 60.133 61.300 -0.302 0.000 1.120 132 I CB 0.327 38.235 38.000 -0.154 0.000 1.249 132 I HN 0.261 nan 8.210 nan 0.000 0.500 133 Y N 3.759 124.025 120.300 -0.056 0.000 2.729 133 Y HA 0.117 4.667 4.550 0.000 0.000 0.331 133 Y C 1.883 177.756 175.900 -0.046 0.000 1.208 133 Y CA 0.282 58.352 58.100 -0.050 0.000 1.521 133 Y CB 0.472 38.908 38.460 -0.039 0.000 1.233 133 Y HN 0.680 nan 8.280 nan 0.000 0.539 134 T N -2.950 111.653 114.554 0.081 0.000 3.040 134 T HA 0.048 4.398 4.350 0.000 0.000 0.250 134 T C 0.274 175.010 174.700 0.059 0.000 1.058 134 T CA 0.074 62.197 62.100 0.038 0.000 0.988 134 T CB 0.134 69.010 68.868 0.012 0.000 0.993 134 T HN 0.453 nan 8.240 nan 0.000 0.519 135 D N 1.223 121.688 120.400 0.109 0.000 2.634 135 D HA 0.337 4.977 4.640 0.000 0.000 0.318 135 D C -0.958 175.487 176.300 0.241 0.000 1.226 135 D CA -0.598 53.502 54.000 0.167 0.000 0.899 135 D CB -0.330 40.551 40.800 0.135 0.000 1.025 135 D HN 0.291 nan 8.370 nan 0.000 0.501 136 c N 1.351 120.016 118.600 0.109 0.000 2.358 136 c HA 0.632 5.202 4.570 0.000 0.000 0.342 136 c C -0.390 173.703 174.090 0.004 0.000 1.234 136 c CA -0.589 55.810 56.329 0.117 0.000 1.969 136 c CB -0.017 42.476 42.510 -0.028 0.000 2.346 136 c HN 0.483 nan 8.230 nan 0.000 0.525 137 W N 1.143 122.530 121.300 0.145 0.000 3.022 137 W HA 0.631 5.291 4.660 -0.000 0.000 0.335 137 W C -0.703 175.722 176.519 -0.157 0.000 1.133 137 W CA -0.535 56.844 57.345 0.057 0.000 1.219 137 W CB 1.409 31.000 29.460 0.218 0.000 1.409 137 W HN 0.413 nan 8.180 nan 0.000 0.507 138 V N 3.592 123.493 119.914 -0.023 0.000 2.495 138 V HA 0.830 4.950 4.120 0.000 0.000 0.298 138 V C -0.468 175.499 176.094 -0.213 0.000 1.031 138 V CA -0.365 61.862 62.300 -0.121 0.000 0.871 138 V CB 1.626 33.415 31.823 -0.056 0.000 0.988 138 V HN 0.574 nan 8.190 nan 0.000 0.432 139 T N 2.546 116.903 114.554 -0.328 0.000 2.906 139 T HA 0.988 5.338 4.350 0.000 0.000 0.295 139 T C -0.211 174.300 174.700 -0.315 0.000 1.061 139 T CA -0.244 61.584 62.100 -0.455 0.000 1.000 139 T CB 1.820 70.144 68.868 -0.906 0.000 1.103 139 T HN 1.712 nan 8.240 nan 0.000 0.486 140 G N -0.284 108.277 108.800 -0.398 0.000 2.328 140 G HA2 0.343 4.303 3.960 0.000 0.000 0.299 140 G HA3 0.343 4.303 3.960 0.000 0.000 0.299 140 G C -1.140 173.552 174.900 -0.346 0.000 1.435 140 G CA -0.881 44.038 45.100 -0.302 0.000 0.865 140 G HN 0.696 nan 8.290 nan 0.000 0.601 141 W N 1.204 122.448 121.300 -0.095 0.000 3.194 141 W HA 0.390 5.050 4.660 0.000 0.000 0.408 141 W C 1.087 177.583 176.519 -0.039 0.000 1.072 141 W CA -0.080 57.186 57.345 -0.131 0.000 1.953 141 W CB 0.876 30.145 29.460 -0.319 0.000 1.091 141 W HN 0.811 nan 8.180 nan 0.000 0.699 142 G N -0.009 108.925 108.800 0.223 0.000 2.621 142 G HA2 0.146 4.106 3.960 0.000 0.000 0.271 142 G HA3 0.146 4.106 3.960 0.000 0.000 0.271 142 G C -0.847 174.256 174.900 0.339 0.000 1.236 142 G CA -0.403 44.881 45.100 0.306 0.000 0.958 142 G HN -0.059 nan 8.290 nan 0.000 0.512 143 Y N -0.435 119.912 120.300 0.078 0.000 2.788 143 Y HA 0.021 4.572 4.550 0.000 0.000 0.341 143 Y C 2.094 178.022 175.900 0.047 0.000 1.258 143 Y CA 0.143 58.279 58.100 0.060 0.000 1.503 143 Y CB 0.490 38.984 38.460 0.057 0.000 1.325 143 Y HN 0.513 nan 8.280 nan 0.000 0.614 144 R N 1.399 121.987 120.500 0.147 0.000 2.334 144 R HA 0.190 4.530 4.340 0.000 0.000 0.216 144 R C -0.523 175.836 176.300 0.097 0.000 0.905 144 R CA 0.049 56.205 56.100 0.092 0.000 1.064 144 R CB 0.063 30.389 30.300 0.044 0.000 1.046 144 R HN 0.607 nan 8.270 nan 0.000 0.508 145 K N -0.188 120.299 120.400 0.144 0.000 2.663 145 K HA 0.075 4.396 4.320 0.000 0.000 0.267 145 K C -1.050 175.667 176.600 0.196 0.000 1.004 145 K CA -0.898 55.467 56.287 0.130 0.000 0.947 145 K CB 0.771 33.319 32.500 0.079 0.000 1.372 145 K HN -0.087 nan 8.250 nan 0.000 0.411 149 D N 0.775 121.269 120.400 0.156 0.000 3.402 149 D HA 0.468 5.108 4.640 0.000 0.000 0.287 149 D C -0.974 174.864 176.300 -0.769 0.000 1.365 149 D CA -0.155 53.700 54.000 -0.241 0.000 1.012 149 D CB 1.197 41.869 40.800 -0.212 0.000 1.325 149 D HN 0.106 nan 8.370 nan 0.000 0.627 150 K N -0.054 119.763 120.400 -0.972 0.000 2.533 150 K HA 0.454 4.774 4.320 0.000 0.000 0.272 150 K C -0.825 175.385 176.600 -0.650 0.000 0.985 150 K CA -0.946 54.836 56.287 -0.842 0.000 0.876 150 K CB 1.465 33.776 32.500 -0.314 0.000 1.452 150 K HN 0.437 nan 8.250 nan 0.000 0.439 151 I N 2.224 122.639 120.570 -0.259 0.000 2.752 151 I HA -0.050 4.120 4.170 0.000 0.000 0.289 151 I C -0.353 175.758 176.117 -0.010 0.000 1.197 151 I CA 0.092 61.395 61.300 0.005 0.000 1.432 151 I CB 0.712 38.766 38.000 0.091 0.000 1.359 151 I HN 0.592 nan 8.210 nan 0.000 0.571 152 Q N 5.783 125.629 119.800 0.078 0.000 2.312 152 Q HA 0.061 4.401 4.340 0.000 0.000 0.236 152 Q C 0.234 176.349 176.000 0.190 0.000 0.965 152 Q CA -0.033 55.832 55.803 0.103 0.000 0.894 152 Q CB 1.008 29.811 28.738 0.109 0.000 1.225 152 Q HN 0.796 nan 8.270 nan 0.000 0.478 153 N N 0.152 118.936 118.700 0.140 0.000 2.220 153 N HA -0.066 4.674 4.740 0.000 0.000 0.182 153 N C -0.426 175.257 175.510 0.288 0.000 1.023 153 N CA 0.823 53.955 53.050 0.137 0.000 0.856 153 N CB 0.458 38.980 38.487 0.058 0.000 0.997 153 N HN 0.380 nan 8.380 nan 0.000 0.429 154 T N 2.058 116.742 114.554 0.217 0.000 2.743 154 T HA 0.243 4.593 4.350 0.000 0.000 0.293 154 T C -0.239 174.495 174.700 0.057 0.000 0.945 154 T CA -0.653 61.558 62.100 0.186 0.000 1.030 154 T CB 0.931 69.848 68.868 0.082 0.000 0.912 154 T HN 0.164 nan 8.240 nan 0.000 0.483 155 L N 3.702 124.887 121.223 -0.064 0.000 2.628 155 L HA 0.062 4.402 4.340 0.000 0.000 0.292 155 L C 0.214 176.861 176.870 -0.372 0.000 1.250 155 L CA 0.774 55.157 54.840 -0.761 0.000 0.892 155 L CB 0.160 41.803 42.059 -0.693 0.000 1.138 155 L HN 0.625 nan 8.230 nan 0.000 0.502 156 Q N 3.851 123.407 119.800 -0.407 0.000 2.297 156 Q HA 0.654 4.994 4.340 0.000 0.000 0.268 156 Q C -1.162 174.747 176.000 -0.151 0.000 1.045 156 Q CA -0.594 55.106 55.803 -0.172 0.000 0.861 156 Q CB 1.586 30.259 28.738 -0.108 0.000 1.344 156 Q HN 0.663 nan 8.270 nan 0.000 0.452 157 K N -0.004 120.404 120.400 0.013 0.000 2.444 157 K HA 0.977 5.298 4.320 0.000 0.000 0.252 157 K C -1.722 175.009 176.600 0.219 0.000 0.993 157 K CA -1.206 55.149 56.287 0.114 0.000 0.847 157 K CB 1.925 34.638 32.500 0.354 0.000 1.340 157 K HN 0.509 nan 8.250 nan 0.000 0.446 158 A N 1.461 124.447 122.820 0.277 0.000 2.530 158 A HA 0.317 4.637 4.320 0.000 0.000 0.297 158 A C -1.692 175.750 177.584 -0.236 0.000 1.059 158 A CA -0.853 51.239 52.037 0.091 0.000 0.782 158 A CB 1.404 20.435 19.000 0.051 0.000 1.301 158 A HN 0.719 nan 8.150 nan 0.000 0.394 159 K N 3.046 123.007 120.400 -0.731 0.000 2.312 159 K HA 0.546 4.866 4.320 0.000 0.000 0.287 159 K C -0.731 175.611 176.600 -0.430 0.000 1.062 159 K CA -0.242 55.326 56.287 -1.198 0.000 0.934 159 K CB 0.294 31.939 32.500 -1.425 0.000 1.027 159 K HN 0.566 nan 8.250 nan 0.000 0.478 160 I N 5.863 126.169 120.570 -0.440 0.000 2.608 160 I HA 0.369 4.539 4.170 0.000 0.000 0.295 160 I C -2.403 173.448 176.117 -0.443 0.000 1.049 160 I CA -3.068 57.971 61.300 -0.435 0.000 1.063 160 I CB 1.293 39.132 38.000 -0.267 0.000 1.248 160 I HN 0.516 nan 8.210 nan 0.000 0.424 161 P HA 0.373 nan 4.420 nan 0.000 0.285 161 P C -0.370 176.793 177.300 -0.228 0.000 1.259 161 P CA -0.480 62.402 63.100 -0.363 0.000 0.794 161 P CB 0.808 32.252 31.700 -0.426 0.000 0.940 162 L N 2.685 123.830 121.223 -0.130 0.000 2.417 162 L HA 0.316 4.656 4.340 0.000 0.000 0.268 162 L C 0.069 176.901 176.870 -0.063 0.000 1.158 162 L CA -0.339 54.457 54.840 -0.073 0.000 0.819 162 L CB 0.674 42.724 42.059 -0.015 0.000 1.112 162 L HN 0.103 nan 8.230 nan 0.000 0.458 163 V N 0.689 120.581 119.914 -0.037 0.000 2.656 163 V HA 0.274 4.394 4.120 0.000 0.000 0.307 163 V C 0.285 176.377 176.094 -0.005 0.000 1.051 163 V CA -0.788 61.498 62.300 -0.024 0.000 0.893 163 V CB 2.236 34.048 31.823 -0.018 0.000 0.999 163 V HN 0.904 nan 8.190 nan 0.000 0.426 164 T N 0.978 115.529 114.554 -0.004 0.000 2.900 164 T HA 0.088 4.438 4.350 0.000 0.000 0.307 164 T C 1.092 175.802 174.700 0.016 0.000 1.065 164 T CA -0.148 61.954 62.100 0.003 0.000 1.105 164 T CB 0.398 69.264 68.868 -0.002 0.000 0.979 164 T HN 0.633 nan 8.240 nan 0.000 0.544 165 N N 1.258 119.971 118.700 0.022 0.000 2.084 165 N HA -0.167 4.573 4.740 0.000 0.000 0.190 165 N C 1.787 177.321 175.510 0.040 0.000 1.030 165 N CA 1.681 54.751 53.050 0.033 0.000 0.849 165 N CB -0.320 38.189 38.487 0.037 0.000 1.012 165 N HN 0.884 nan 8.380 nan 0.000 0.423 166 E N 1.324 121.542 120.200 0.030 0.000 2.086 166 E HA -0.213 4.137 4.350 0.000 0.000 0.200 166 E C 1.641 178.260 176.600 0.032 0.000 1.012 166 E CA 1.377 57.795 56.400 0.030 0.000 0.812 166 E CB 0.095 29.806 29.700 0.018 0.000 0.743 166 E HN 0.185 nan 8.360 nan 0.000 0.453 167 E N -0.039 120.176 120.200 0.025 0.000 2.106 167 E HA -0.155 4.195 4.350 0.000 0.000 0.192 167 E C 2.219 178.842 176.600 0.039 0.000 0.984 167 E CA 0.946 57.360 56.400 0.022 0.000 0.806 167 E CB -0.873 28.833 29.700 0.010 0.000 0.750 167 E HN 0.400 nan 8.360 nan 0.000 0.458 168 c N 0.959 119.592 118.600 0.056 0.000 2.432 168 c HA -0.170 4.400 4.570 0.000 0.000 0.277 168 c C 2.828 177.014 174.090 0.161 0.000 1.249 168 c CA 1.504 57.897 56.329 0.107 0.000 1.725 168 c CB -0.715 41.849 42.510 0.092 0.000 2.028 168 c HN 0.390 nan 8.230 nan 0.000 0.477 169 Q N 1.152 121.026 119.800 0.124 0.000 2.135 169 Q HA -0.221 4.120 4.340 0.000 0.000 0.204 169 Q C 2.191 178.263 176.000 0.120 0.000 0.981 169 Q CA 2.163 58.051 55.803 0.140 0.000 0.856 169 Q CB -0.510 28.284 28.738 0.094 0.000 0.902 169 Q HN 0.719 nan 8.270 nan 0.000 0.425 170 K N -0.581 119.861 120.400 0.071 0.000 2.103 170 K HA -0.131 4.189 4.320 0.000 0.000 0.207 170 K C 1.919 178.528 176.600 0.015 0.000 1.048 170 K CA 1.374 57.684 56.287 0.039 0.000 0.930 170 K CB 0.014 32.527 32.500 0.021 0.000 0.716 170 K HN 0.094 nan 8.250 nan 0.000 0.444 171 R N -1.375 119.121 120.500 -0.006 0.000 2.275 171 R HA 0.059 4.400 4.340 0.000 0.000 0.199 171 R C -0.287 175.852 176.300 -0.267 0.000 0.989 171 R CA 0.389 56.408 56.100 -0.135 0.000 1.016 171 R CB 0.308 30.498 30.300 -0.183 0.000 0.918 171 R HN 0.089 nan 8.270 nan 0.000 0.473 172 Y N -1.180 119.166 120.300 0.077 0.000 2.376 172 Y HA 0.255 4.806 4.550 0.000 0.000 0.340 172 Y C 1.221 177.211 175.900 0.150 0.000 0.965 172 Y CA -0.776 57.418 58.100 0.158 0.000 1.078 172 Y CB 2.195 40.764 38.460 0.182 0.000 1.193 172 Y HN 0.106 nan 8.280 nan 0.000 0.452 173 G N 2.451 111.289 108.800 0.064 0.000 2.400 173 G HA2 -0.294 3.666 3.960 0.000 0.000 0.332 173 G HA3 -0.294 3.666 3.960 0.000 0.000 0.332 173 G C 0.102 174.776 174.900 -0.378 0.000 0.964 173 G CA 1.277 46.292 45.100 -0.141 0.000 0.703 173 G HN 0.722 nan 8.290 nan 0.000 0.528 174 H N -1.530 117.628 119.070 0.146 0.000 2.960 174 H HA 0.427 4.983 4.556 0.000 0.000 0.338 174 H C -0.461 174.926 175.328 0.098 0.000 1.261 174 H CA -0.862 55.252 56.048 0.110 0.000 1.136 174 H CB 1.282 31.152 29.762 0.180 0.000 1.875 174 H HN 0.104 nan 8.280 nan 0.000 0.550 175 K N 1.718 122.240 120.400 0.203 0.000 2.307 175 K HA 0.351 4.671 4.320 0.000 0.000 0.263 175 K C -0.529 176.138 176.600 0.113 0.000 0.973 175 K CA -0.679 55.679 56.287 0.120 0.000 0.846 175 K CB 1.577 34.115 32.500 0.063 0.000 1.100 175 K HN 0.242 nan 8.250 nan 0.000 0.438 176 I N 4.268 124.895 120.570 0.095 0.000 2.316 176 I HA 0.026 4.197 4.170 0.000 0.000 0.286 176 I C 0.972 177.097 176.117 0.014 0.000 1.107 176 I CA -0.319 61.014 61.300 0.053 0.000 1.219 176 I CB -0.215 37.819 38.000 0.057 0.000 1.455 176 I HN 0.652 nan 8.210 nan 0.000 0.498 177 T N 1.229 115.760 114.554 -0.038 0.000 2.766 177 T HA 0.082 4.432 4.350 0.000 0.000 0.295 177 T C 1.462 176.077 174.700 -0.142 0.000 1.024 177 T CA -0.041 61.986 62.100 -0.122 0.000 1.018 177 T CB 0.444 69.153 68.868 -0.265 0.000 1.002 177 T HN 0.697 nan 8.240 nan 0.000 0.532 178 H N -0.499 118.542 119.070 -0.049 0.000 2.567 178 H HA 0.191 4.748 4.556 0.001 0.000 0.276 178 H C 1.314 176.589 175.328 -0.089 0.000 1.016 178 H CA 0.601 56.615 56.048 -0.056 0.000 1.186 178 H CB -0.165 29.564 29.762 -0.054 0.000 1.351 178 H HN 0.501 nan 8.280 nan 0.000 0.605 179 K N 0.241 120.384 120.400 -0.428 0.000 2.444 179 K HA 0.168 4.488 4.320 0.000 0.000 0.193 179 K C -0.017 176.510 176.600 -0.121 0.000 1.024 179 K CA 0.245 56.334 56.287 -0.330 0.000 1.077 179 K CB 0.315 32.493 32.500 -0.536 0.000 0.833 179 K HN 0.445 nan 8.250 nan 0.000 0.517 180 M N 0.282 119.833 119.600 -0.081 0.000 2.761 180 M HA 0.501 4.981 4.480 0.000 0.000 0.305 180 M C -0.856 175.450 176.300 0.009 0.000 1.235 180 M CA -0.926 54.361 55.300 -0.022 0.000 0.850 180 M CB 2.444 35.018 32.600 -0.044 0.000 1.744 180 M HN -0.134 nan 8.290 nan 0.000 0.480 181 I N 0.494 121.083 120.570 0.031 0.000 2.644 181 I HA 0.457 4.627 4.170 0.000 0.000 0.291 181 I C -1.611 174.559 176.117 0.089 0.000 1.180 181 I CA -0.371 60.963 61.300 0.057 0.000 1.040 181 I CB 1.336 39.382 38.000 0.076 0.000 1.255 181 I HN 0.770 nan 8.210 nan 0.000 0.422 182 c N 5.801 124.432 118.600 0.052 0.000 2.454 182 c HA 1.011 5.582 4.570 0.000 0.000 0.336 182 c C 0.114 174.249 174.090 0.076 0.000 1.189 182 c CA -0.420 55.944 56.329 0.059 0.000 1.877 182 c CB 0.789 43.300 42.510 0.003 0.000 2.348 182 c HN 0.855 nan 8.230 nan 0.000 0.508 183 A N 1.262 124.152 122.820 0.117 0.000 2.540 183 A HA 0.726 5.046 4.320 0.000 0.000 0.297 183 A C -1.844 175.743 177.584 0.005 0.000 1.056 183 A CA -0.370 51.679 52.037 0.021 0.000 0.700 183 A CB 0.639 19.610 19.000 -0.048 0.000 1.280 183 A HN 0.745 nan 8.150 nan 0.000 0.398 184 Y N 1.001 121.292 120.300 -0.015 0.000 2.387 184 Y HA 0.500 5.050 4.550 0.000 0.000 0.336 184 Y C 1.673 177.563 175.900 -0.017 0.000 1.067 184 Y CA -0.458 57.629 58.100 -0.021 0.000 1.114 184 Y CB 1.790 40.235 38.460 -0.025 0.000 1.208 184 Y HN 0.916 nan 8.280 nan 0.000 0.458 185 R N 0.750 121.339 120.500 0.149 0.000 2.133 185 R HA -0.184 4.156 4.340 0.000 0.000 0.247 185 R C 0.526 176.866 176.300 0.067 0.000 1.151 185 R CA 1.937 58.082 56.100 0.074 0.000 0.971 185 R CB 0.210 30.544 30.300 0.057 0.000 0.866 185 R HN 0.721 nan 8.270 nan 0.000 0.447 186 E N -0.429 119.823 120.200 0.087 0.000 2.463 186 E HA 0.132 4.482 4.350 0.000 0.000 0.193 186 E C 0.237 176.866 176.600 0.048 0.000 1.041 186 E CA 0.601 57.027 56.400 0.044 0.000 0.879 186 E CB 0.657 30.364 29.700 0.013 0.000 0.997 186 E HN 0.507 nan 8.360 nan 0.000 0.478 187 G N 2.725 111.584 108.800 0.098 0.000 3.000 187 G HA2 -0.304 3.656 3.960 0.000 0.000 0.686 187 G HA3 -0.304 3.656 3.960 0.000 0.000 0.686 187 G C -0.493 174.452 174.900 0.076 0.000 1.114 187 G CA -0.016 45.140 45.100 0.094 0.000 0.902 187 G HN 0.197 nan 8.290 nan 0.000 0.564 188 K N 0.724 121.186 120.400 0.104 0.000 5.672 188 K HA -0.045 4.275 4.320 0.000 0.000 0.615 188 K C 0.137 176.837 176.600 0.165 0.000 2.359 188 K CA 2.053 58.428 56.287 0.146 0.000 1.747 188 K CB -0.003 32.626 32.500 0.214 0.000 1.844 188 K HN 1.216 nan 8.250 nan 0.000 0.274 189 D N -0.610 119.856 120.400 0.109 0.000 2.871 189 D HA 0.515 5.155 4.640 0.000 0.000 0.330 189 D C -1.892 174.462 176.300 0.090 0.000 1.364 189 D CA 0.168 54.228 54.000 0.100 0.000 0.759 189 D CB 0.498 41.347 40.800 0.081 0.000 1.325 189 D HN 0.484 nan 8.370 nan 0.000 0.452 190 A N -0.276 122.598 122.820 0.091 0.000 2.282 190 A HA 0.788 5.108 4.320 0.000 0.000 0.319 190 A C -0.362 177.254 177.584 0.052 0.000 1.121 190 A CA -0.253 51.832 52.037 0.080 0.000 0.836 190 A CB 1.030 20.091 19.000 0.102 0.000 1.146 190 A HN 0.679 nan 8.150 nan 0.000 0.494 191 c N 0.150 118.793 118.600 0.071 0.000 3.323 191 c HA 0.580 5.151 4.570 0.000 0.000 0.324 191 c C -0.043 174.069 174.090 0.037 0.000 1.428 191 c CA -0.898 55.465 56.329 0.057 0.000 1.368 191 c CB 1.356 43.928 42.510 0.104 0.000 1.731 191 c HN 1.064 nan 8.230 nan 0.000 0.455 192 K N 0.978 121.326 120.400 -0.088 0.000 2.476 192 K HA 0.258 4.578 4.320 0.000 0.000 0.273 192 K C 1.029 177.596 176.600 -0.055 0.000 1.056 192 K CA 1.897 58.059 56.287 -0.208 0.000 1.150 192 K CB -0.444 31.686 32.500 -0.616 0.000 0.838 192 K HN 1.511 nan 8.250 nan 0.000 0.486 193 G N 3.708 112.552 108.800 0.073 0.000 2.218 193 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 193 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 193 G C 0.423 175.510 174.900 0.312 0.000 0.994 193 G CA 0.199 45.445 45.100 0.244 0.000 0.637 193 G HN 0.749 nan 8.290 nan 0.000 0.505 194 D N 0.984 121.508 120.400 0.207 0.000 2.354 194 D HA 0.193 4.833 4.640 0.000 0.000 0.209 194 D C 1.408 177.811 176.300 0.171 0.000 1.015 194 D CA 0.657 54.773 54.000 0.193 0.000 0.867 194 D CB 0.162 41.042 40.800 0.134 0.000 0.933 194 D HN 0.341 nan 8.370 nan 0.000 0.520 195 S N -0.510 115.273 115.700 0.138 0.000 2.553 195 S HA 0.205 4.675 4.470 0.000 0.000 0.293 195 S C 1.584 176.223 174.600 0.065 0.000 1.296 195 S CA 0.999 59.259 58.200 0.100 0.000 1.046 195 S CB 0.699 63.900 63.200 0.002 0.000 0.810 195 S HN 0.493 nan 8.310 nan 0.000 0.505 196 G N 1.782 110.623 108.800 0.069 0.000 2.212 196 G HA2 -0.236 3.725 3.960 0.000 0.000 0.266 196 G HA3 -0.236 3.725 3.960 0.000 0.000 0.266 196 G C 0.548 175.528 174.900 0.133 0.000 0.978 196 G CA 0.379 45.523 45.100 0.073 0.000 0.632 196 G HN 1.140 nan 8.290 nan 0.000 0.537 197 G N -0.524 108.369 108.800 0.155 0.000 2.529 197 G HA2 0.704 4.664 3.960 0.000 0.000 0.277 197 G HA3 0.704 4.664 3.960 0.000 0.000 0.277 197 G C 0.384 175.369 174.900 0.142 0.000 1.383 197 G CA 1.373 46.562 45.100 0.149 0.000 1.050 197 G HN 1.890 nan 8.290 nan 0.000 0.526 202 V N 1.632 121.487 119.914 -0.099 0.000 3.233 202 V HA -0.258 3.862 4.120 0.000 0.000 0.265 202 V C 0.334 176.292 176.094 -0.226 0.000 1.650 202 V CA 1.225 63.464 62.300 -0.102 0.000 1.577 202 V CB -0.145 31.671 31.823 -0.011 0.000 0.822 202 V HN 0.598 nan 8.190 nan 0.000 0.416 203 W N 4.637 125.797 121.300 -0.233 0.000 2.190 203 W HA 0.544 5.204 4.660 0.000 0.000 0.330 203 W C 0.536 176.695 176.519 -0.601 0.000 1.299 203 W CA 0.200 57.374 57.345 -0.284 0.000 1.215 203 W CB 0.421 29.660 29.460 -0.368 0.000 1.147 203 W HN 0.671 nan 8.180 nan 0.000 0.563 210 V N 1.666 121.519 119.914 -0.101 0.000 2.255 210 V HA 0.294 4.414 4.120 0.000 0.000 0.243 210 V C 1.432 177.518 176.094 -0.014 0.000 1.038 210 V CA 1.881 64.117 62.300 -0.106 0.000 1.008 210 V CB -0.658 31.026 31.823 -0.232 0.000 0.645 210 V HN 0.761 nan 8.190 nan 0.000 0.449 211 G N -1.275 107.501 108.800 -0.039 0.000 3.175 211 G HA2 0.734 4.694 3.960 0.000 0.000 0.255 211 G HA3 0.734 4.694 3.960 0.000 0.000 0.255 211 G C -1.372 173.587 174.900 0.098 0.000 1.352 211 G CA -0.675 44.449 45.100 0.039 0.000 1.037 211 G HN 0.182 nan 8.290 nan 0.000 0.556 212 I N 0.022 120.728 120.570 0.225 0.000 2.571 212 I HA 0.221 4.391 4.170 0.000 0.000 0.289 212 I C -0.324 176.018 176.117 0.375 0.000 1.115 212 I CA -0.675 60.773 61.300 0.247 0.000 1.045 212 I CB 2.442 40.536 38.000 0.157 0.000 1.238 212 I HN 0.265 nan 8.210 nan 0.000 0.424 213 T N 3.498 118.286 114.554 0.389 0.000 2.758 213 T HA -0.011 4.339 4.350 0.000 0.000 0.281 213 T C 0.837 175.612 174.700 0.124 0.000 0.963 213 T CA 0.615 62.836 62.100 0.202 0.000 1.201 213 T CB 0.557 69.546 68.868 0.201 0.000 0.906 213 T HN 0.768 nan 8.240 nan 0.000 0.528 214 S N 3.678 119.367 115.700 -0.018 0.000 2.877 214 S HA 0.410 4.880 4.470 0.000 0.000 0.230 214 S C -0.120 174.567 174.600 0.146 0.000 0.999 214 S CA -0.323 57.974 58.200 0.162 0.000 0.866 214 S CB 0.364 63.650 63.200 0.144 0.000 0.819 214 S HN 0.866 nan 8.310 nan 0.000 0.607 215 W N -0.396 120.752 121.300 -0.254 0.000 2.803 215 W HA 0.600 5.260 4.660 -0.000 0.000 0.424 215 W C -0.648 175.711 176.519 -0.266 0.000 1.092 215 W CA -0.413 56.787 57.345 -0.242 0.000 1.184 215 W CB 0.291 29.581 29.460 -0.284 0.000 1.470 215 W HN 0.673 nan 8.180 nan 0.000 0.598 216 G N 0.561 109.349 108.800 -0.020 0.000 2.386 216 G HA2 0.250 4.210 3.960 0.000 0.000 0.302 216 G HA3 0.250 4.210 3.960 0.000 0.000 0.302 216 G C -1.815 173.178 174.900 0.155 0.000 1.629 216 G CA -0.910 44.059 45.100 -0.218 0.000 0.917 216 G HN 0.765 nan 8.290 nan 0.000 0.676 217 E N 0.954 121.325 120.200 0.284 0.000 2.383 217 E HA 0.436 4.786 4.350 0.000 0.000 0.257 217 E C 1.334 178.012 176.600 0.129 0.000 1.079 217 E CA 1.179 57.735 56.400 0.261 0.000 0.934 217 E CB -0.100 29.756 29.700 0.259 0.000 0.978 217 E HN 2.068 nan 8.360 nan 0.000 0.462 218 G N 3.303 112.167 108.800 0.107 0.000 2.574 218 G HA2 -0.315 3.645 3.960 0.000 0.000 0.282 218 G HA3 -0.315 3.645 3.960 0.000 0.000 0.282 218 G C -0.577 174.355 174.900 0.052 0.000 1.257 218 G CA -0.040 45.100 45.100 0.068 0.000 0.956 218 G HN 0.794 nan 8.290 nan 0.000 0.560 219 c N -0.154 118.475 118.600 0.047 0.000 2.599 219 c HA 0.797 5.368 4.570 0.000 0.000 0.354 219 c C 0.862 174.981 174.090 0.048 0.000 1.092 219 c CA 0.650 57.006 56.329 0.045 0.000 1.280 219 c CB 0.315 42.859 42.510 0.057 0.000 1.829 219 c HN 2.640 nan 8.230 nan 0.000 0.454 220 A N 3.265 126.113 122.820 0.047 0.000 2.739 220 A HA -0.184 4.136 4.320 0.000 0.000 0.296 220 A C 0.184 177.794 177.584 0.042 0.000 1.488 220 A CA 0.944 53.013 52.037 0.054 0.000 0.746 220 A CB -1.545 17.490 19.000 0.058 0.000 1.047 220 A HN 0.858 nan 8.150 nan 0.000 0.477 221 Q N -0.305 119.514 119.800 0.032 0.000 2.227 221 Q HA 0.415 4.755 4.340 0.000 0.000 0.245 221 Q C 1.413 177.420 176.000 0.013 0.000 0.926 221 Q CA -0.665 55.149 55.803 0.019 0.000 0.895 221 Q CB 0.999 29.743 28.738 0.009 0.000 1.230 221 Q HN 0.577 nan 8.270 nan 0.000 0.450 222 R N 1.065 121.569 120.500 0.007 0.000 2.446 222 R HA -0.196 4.144 4.340 0.000 0.000 0.206 222 R C 0.207 176.506 176.300 -0.001 0.000 1.011 222 R CA 1.646 57.749 56.100 0.006 0.000 0.780 222 R CB 0.007 30.305 30.300 -0.003 0.000 0.782 222 R HN 0.621 nan 8.270 nan 0.000 0.428 223 E N 1.514 121.697 120.200 -0.028 0.000 2.280 223 E HA 0.080 4.430 4.350 0.000 0.000 0.279 223 E C -0.477 176.060 176.600 -0.106 0.000 1.325 223 E CA 0.089 56.460 56.400 -0.049 0.000 1.486 223 E CB 0.558 30.226 29.700 -0.053 0.000 1.466 223 E HN 0.166 nan 8.360 nan 0.000 0.473 224 R N 1.679 122.130 120.500 -0.082 0.000 2.653 224 R HA 0.235 4.575 4.340 0.000 0.000 0.269 224 R C -2.571 173.720 176.300 -0.016 0.000 1.603 224 R CA -1.842 54.178 56.100 -0.132 0.000 1.671 224 R CB 0.708 30.948 30.300 -0.099 0.000 1.300 224 R HN 0.162 nan 8.270 nan 0.000 0.668 225 P HA -0.012 nan 4.420 nan 0.000 0.265 225 P C 0.463 177.765 177.300 0.003 0.000 1.193 225 P CA 0.161 63.285 63.100 0.039 0.000 0.765 225 P CB 0.812 32.535 31.700 0.038 0.000 0.823 226 G N 2.594 111.347 108.800 -0.079 0.000 2.365 226 G HA2 0.316 4.276 3.960 0.000 0.000 0.249 226 G HA3 0.316 4.276 3.960 0.000 0.000 0.249 226 G C -0.103 174.460 174.900 -0.562 0.000 1.288 226 G CA -0.430 44.460 45.100 -0.350 0.000 0.887 226 G HN 0.373 nan 8.290 nan 0.000 0.524 227 V N 3.011 122.370 119.914 -0.925 0.000 2.498 227 V HA 0.359 4.479 4.120 0.000 0.000 0.279 227 V C -0.549 175.070 176.094 -0.793 0.000 1.048 227 V CA -0.348 61.431 62.300 -0.868 0.000 0.967 227 V CB 0.183 31.136 31.823 -1.449 0.000 0.988 227 V HN 0.593 nan 8.190 nan 0.000 0.473 228 Y N 0.875 121.036 120.300 -0.233 0.000 2.536 228 Y HA 0.468 5.018 4.550 0.000 0.000 0.347 228 Y C 0.791 176.664 175.900 -0.046 0.000 1.000 228 Y CA -1.004 57.032 58.100 -0.107 0.000 1.051 228 Y CB 1.522 39.945 38.460 -0.062 0.000 1.259 228 Y HN 0.517 nan 8.280 nan 0.000 0.468 229 T N 1.761 116.413 114.554 0.164 0.000 2.888 229 T HA -0.023 4.327 4.350 0.000 0.000 0.301 229 T C 0.100 174.897 174.700 0.162 0.000 1.001 229 T CA -0.154 62.025 62.100 0.131 0.000 1.147 229 T CB -0.104 68.815 68.868 0.084 0.000 0.931 229 T HN 0.403 nan 8.240 nan 0.000 0.541 230 N N 3.253 122.056 118.700 0.172 0.000 2.555 230 N HA 0.105 4.845 4.740 0.000 0.000 0.244 230 N C 1.121 176.770 175.510 0.232 0.000 1.114 230 N CA -0.321 52.815 53.050 0.143 0.000 0.963 230 N CB 0.138 38.665 38.487 0.067 0.000 1.276 230 N HN 0.334 nan 8.380 nan 0.000 0.510 231 V N 2.861 122.907 119.914 0.220 0.000 2.453 231 V HA -0.282 3.838 4.120 0.000 0.000 0.252 231 V C 2.127 178.363 176.094 0.238 0.000 1.068 231 V CA 1.646 64.109 62.300 0.272 0.000 1.070 231 V CB -0.535 31.386 31.823 0.164 0.000 0.664 231 V HN 0.574 nan 8.190 nan 0.000 0.461 232 V N -0.280 119.715 119.914 0.135 0.000 2.453 232 V HA -0.222 3.899 4.120 0.000 0.000 0.252 232 V C 2.191 178.299 176.094 0.025 0.000 1.068 232 V CA 1.762 64.113 62.300 0.085 0.000 1.070 232 V CB -0.746 31.118 31.823 0.069 0.000 0.664 232 V HN 0.577 nan 8.190 nan 0.000 0.461 233 E N -1.159 118.990 120.200 -0.085 0.000 2.494 233 E HA -0.022 4.328 4.350 0.000 0.000 0.193 233 E C 1.019 177.300 176.600 -0.532 0.000 1.074 233 E CA 0.624 56.835 56.400 -0.315 0.000 0.867 233 E CB 0.064 29.474 29.700 -0.482 0.000 0.924 233 E HN 0.829 nan 8.360 nan 0.000 0.502 234 Y N -1.745 118.627 120.300 0.120 0.000 2.448 234 Y HA 0.060 4.610 4.550 0.001 0.000 0.257 234 Y C 1.983 178.049 175.900 0.277 0.000 1.089 234 Y CA -0.273 57.960 58.100 0.221 0.000 1.245 234 Y CB 0.084 38.669 38.460 0.209 0.000 1.282 234 Y HN -0.202 nan 8.280 nan 0.000 0.529 235 V N 0.907 120.986 119.914 0.274 0.000 2.233 235 V HA -0.423 3.697 4.120 0.000 0.000 0.256 235 V C 1.783 177.980 176.094 0.173 0.000 1.069 235 V CA 2.535 64.949 62.300 0.189 0.000 1.054 235 V CB -0.453 31.440 31.823 0.116 0.000 0.664 235 V HN 0.377 nan 8.190 nan 0.000 0.453 236 D N -1.864 118.631 120.400 0.159 0.000 2.265 236 D HA -0.211 4.429 4.640 0.000 0.000 0.208 236 D C 1.698 178.103 176.300 0.176 0.000 0.977 236 D CA 1.507 55.584 54.000 0.129 0.000 0.871 236 D CB -0.242 40.624 40.800 0.110 0.000 0.925 236 D HN 0.789 nan 8.370 nan 0.000 0.485 237 W N 1.279 122.648 121.300 0.115 0.000 2.476 237 W HA 0.053 4.713 4.660 -0.000 0.000 0.281 237 W C 1.909 178.464 176.519 0.060 0.000 1.230 237 W CA 0.491 57.913 57.345 0.129 0.000 1.287 237 W CB -0.178 29.458 29.460 0.294 0.000 1.108 237 W HN -0.171 nan 8.180 nan 0.000 0.567 238 I N 0.450 121.069 120.570 0.082 0.000 2.193 238 I HA -0.307 3.863 4.170 0.000 0.000 0.240 238 I C 2.444 178.352 176.117 -0.348 0.000 1.084 238 I CA 1.240 62.403 61.300 -0.230 0.000 1.365 238 I CB -0.949 37.076 38.000 0.040 0.000 1.064 238 I HN -0.055 nan 8.210 nan 0.000 0.410 239 L N 0.306 121.423 121.223 -0.178 0.000 1.971 239 L HA -0.245 4.095 4.340 0.000 0.000 0.215 239 L C 2.758 179.469 176.870 -0.264 0.000 1.072 239 L CA 1.502 56.227 54.840 -0.191 0.000 0.758 239 L CB -0.805 41.202 42.059 -0.087 0.000 0.889 239 L HN 0.306 nan 8.230 nan 0.000 0.433 240 E N 0.391 120.452 120.200 -0.231 0.000 2.085 240 E HA -0.222 4.128 4.350 0.000 0.000 0.194 240 E C 2.161 178.545 176.600 -0.359 0.000 0.994 240 E CA 1.248 57.507 56.400 -0.235 0.000 0.801 240 E CB 0.081 29.683 29.700 -0.163 0.000 0.743 240 E HN 0.290 nan 8.360 nan 0.000 0.453 241 K N -0.303 119.754 120.400 -0.572 0.000 2.148 241 K HA -0.065 4.255 4.320 0.000 0.000 0.204 241 K C 2.130 178.266 176.600 -0.774 0.000 1.050 241 K CA 1.511 57.397 56.287 -0.669 0.000 0.942 241 K CB -0.542 31.355 32.500 -1.005 0.000 0.724 241 K HN 0.293 nan 8.250 nan 0.000 0.446 242 T N -1.874 112.152 114.554 -0.879 0.000 3.081 242 T HA 0.045 4.395 4.350 0.000 0.000 0.255 242 T C 1.303 175.665 174.700 -0.564 0.000 1.113 242 T CA 0.280 61.634 62.100 -1.243 0.000 1.082 242 T CB 0.115 68.246 68.868 -1.228 0.000 0.939 242 T HN 0.153 nan 8.240 nan 0.000 0.506 243 Q N 0.823 120.418 119.800 -0.342 0.000 2.175 243 Q HA 0.557 4.897 4.340 0.000 0.000 0.225 243 Q C 0.062 175.998 176.000 -0.107 0.000 0.837 243 Q CA -0.500 55.209 55.803 -0.156 0.000 1.032 243 Q CB 0.824 29.487 28.738 -0.125 0.000 1.137 243 Q HN 0.591 nan 8.270 nan 0.000 0.483 244 A N 0.984 123.728 122.820 -0.126 0.000 2.301 244 A HA 0.678 4.998 4.320 0.000 0.000 0.312 244 A C -0.025 177.569 177.584 0.017 0.000 1.182 244 A CA -0.373 51.625 52.037 -0.064 0.000 0.826 244 A CB 0.621 19.564 19.000 -0.094 0.000 1.134 244 A HN 0.132 nan 8.150 nan 0.000 0.501 245 V N 0.000 119.926 119.914 0.019 0.000 2.409 245 V HA 0.000 4.120 4.120 0.000 0.000 0.244 245 V CA 0.000 62.324 62.300 0.040 0.000 1.235 245 V CB 0.000 31.848 31.823 0.041 0.000 1.184 245 V HN 0.000 nan 8.190 nan 0.000 0.556