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 1aj2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLFAQGTSL DLSHPHVMGI LNVTPDSFSD GGTHNSLIDA VKHANLMINA DATA SEQUENCE GATIIDVGGE STRPGAAEVS VEEELQRVIP VVEAIAQRFE VWISVDTSKP DATA SEQUENCE EVIRESAKVG AHIINDIRSL SEPGALEAAA ETGLPVCLMH MQGNPKTMQE DATA SEQUENCE APKYDDVFAE VNRYFIEQIA RCEQAGIAKE KLLLDPGFGF GKNLSHNYSL DATA SEQUENCE LARLAEFHHF NLPLLVGMSR KSMIGQLLNV GPSERLSGSL ACAVIAAMQG DATA SEQUENCE AHIIRVHDVK ETVEAMRVVE ATLSAKENKR YE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.202 176.300 -0.163 0.000 1.140 1 M CA 0.000 55.240 55.300 -0.100 0.000 0.988 1 M CB 0.000 32.505 32.600 -0.158 0.000 1.302 2 K N 1.534 121.798 120.400 -0.225 0.000 2.542 2 K HA 0.700 5.020 4.320 -0.000 0.000 0.259 2 K C -1.981 174.339 176.600 -0.466 0.000 0.932 2 K CA -0.714 55.327 56.287 -0.410 0.000 0.820 2 K CB 2.713 34.897 32.500 -0.527 0.000 1.345 2 K HN 0.548 nan 8.250 nan 0.000 0.432 3 L N 2.291 123.188 121.223 -0.542 0.000 2.331 3 L HA 0.595 4.935 4.340 -0.000 0.000 0.275 3 L C -0.900 175.734 176.870 -0.393 0.000 1.022 3 L CA -0.909 53.746 54.840 -0.308 0.000 0.812 3 L CB 0.725 42.691 42.059 -0.155 0.000 1.257 3 L HN 0.444 nan 8.230 nan 0.000 0.435 4 F N 1.351 121.452 119.950 0.251 0.000 2.518 4 F HA 0.749 5.276 4.527 0.000 0.000 0.323 4 F C 0.094 176.078 175.800 0.307 0.000 1.129 4 F CA -0.516 57.660 58.000 0.292 0.000 0.920 4 F CB 2.095 41.181 39.000 0.144 0.000 1.160 4 F HN 0.436 nan 8.300 nan 0.000 0.440 5 A N 2.075 125.166 122.820 0.451 0.000 2.566 5 A HA 0.621 4.941 4.320 -0.000 0.000 0.297 5 A C -0.454 177.115 177.584 -0.026 0.000 1.059 5 A CA -0.695 51.365 52.037 0.039 0.000 0.691 5 A CB 1.498 20.266 19.000 -0.386 0.000 1.282 5 A HN 0.641 nan 8.150 nan 0.000 0.401 6 Q N -0.033 119.694 119.800 -0.122 0.000 2.450 6 Q HA -0.254 4.086 4.340 -0.000 0.000 0.255 6 Q C 1.072 177.064 176.000 -0.014 0.000 1.003 6 Q CA 2.554 58.261 55.803 -0.160 0.000 1.097 6 Q CB -1.866 26.613 28.738 -0.432 0.000 1.544 6 Q HN 2.685 nan 8.270 nan 0.000 0.531 7 G N -1.516 107.330 108.800 0.076 0.000 2.157 7 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.239 7 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.239 7 G C 0.205 175.227 174.900 0.203 0.000 0.982 7 G CA 1.020 46.187 45.100 0.110 0.000 0.650 7 G HN 1.010 nan 8.290 nan 0.000 0.527 8 T N -1.774 112.970 114.554 0.316 0.000 2.887 8 T HA 0.836 5.186 4.350 -0.000 0.000 0.292 8 T C -0.118 174.928 174.700 0.577 0.000 1.087 8 T CA 0.340 62.697 62.100 0.429 0.000 1.009 8 T CB 2.155 71.335 68.868 0.521 0.000 1.203 8 T HN 1.407 nan 8.240 nan 0.000 0.518 9 S N 0.476 116.393 115.700 0.363 0.000 2.648 9 S HA 0.792 5.262 4.470 -0.000 0.000 0.305 9 S C -0.941 173.452 174.600 -0.344 0.000 1.094 9 S CA -1.045 57.152 58.200 -0.005 0.000 0.983 9 S CB 1.359 64.398 63.200 -0.269 0.000 1.101 9 S HN 0.855 nan 8.310 nan 0.000 0.514 10 L N 1.506 122.269 121.223 -0.767 0.000 2.356 10 L HA 0.514 4.854 4.340 -0.000 0.000 0.277 10 L C -1.456 175.038 176.870 -0.628 0.000 0.996 10 L CA -0.508 53.728 54.840 -1.005 0.000 0.822 10 L CB 1.755 42.844 42.059 -1.615 0.000 1.256 10 L HN 0.859 nan 8.230 nan 0.000 0.413 11 D N 4.448 124.612 120.400 -0.392 0.000 2.329 11 D HA 0.251 4.891 4.640 -0.000 0.000 0.232 11 D C 0.210 176.388 176.300 -0.203 0.000 1.088 11 D CA -0.190 53.674 54.000 -0.226 0.000 0.835 11 D CB 1.161 41.931 40.800 -0.051 0.000 1.078 11 D HN 0.417 nan 8.370 nan 0.000 0.495 12 L N 3.084 124.179 121.223 -0.213 0.000 2.737 12 L HA 0.146 4.486 4.340 -0.000 0.000 0.236 12 L C 1.474 178.359 176.870 0.025 0.000 1.219 12 L CA -0.103 54.656 54.840 -0.136 0.000 1.021 12 L CB -0.057 41.916 42.059 -0.143 0.000 1.291 12 L HN 0.329 nan 8.230 nan 0.000 0.470 13 S N -1.269 114.450 115.700 0.032 0.000 2.461 13 S HA -0.052 4.418 4.470 -0.000 0.000 0.228 13 S C 0.421 175.104 174.600 0.139 0.000 1.005 13 S CA 0.500 58.760 58.200 0.101 0.000 0.942 13 S CB -0.278 62.995 63.200 0.121 0.000 0.776 13 S HN 0.697 nan 8.310 nan 0.000 0.514 14 H N -0.544 118.560 119.070 0.056 0.000 2.747 14 H HA 0.584 5.140 4.556 0.000 0.000 0.371 14 H C -3.264 172.089 175.328 0.041 0.000 1.161 14 H CA -2.640 53.412 56.048 0.006 0.000 1.167 14 H CB 0.574 30.307 29.762 -0.049 0.000 1.732 14 H HN -0.199 nan 8.280 nan 0.000 0.544 15 P HA 0.041 nan 4.420 nan 0.000 0.267 15 P C -0.896 176.365 177.300 -0.066 0.000 1.205 15 P CA 0.153 63.245 63.100 -0.012 0.000 0.765 15 P CB 0.716 32.413 31.700 -0.005 0.000 0.828 16 H N 0.652 119.640 119.070 -0.136 0.000 2.467 16 H HA 0.332 4.888 4.556 0.001 0.000 0.331 16 H C -0.044 175.251 175.328 -0.055 0.000 1.120 16 H CA -0.707 55.280 56.048 -0.102 0.000 1.270 16 H CB 1.083 30.750 29.762 -0.160 0.000 1.466 16 H HN 0.068 nan 8.280 nan 0.000 0.504 17 V N 4.563 124.494 119.914 0.029 0.000 2.383 17 V HA 0.117 4.237 4.120 -0.000 0.000 0.275 17 V C 0.229 176.332 176.094 0.015 0.000 1.036 17 V CA -0.509 61.797 62.300 0.010 0.000 0.889 17 V CB 0.804 32.619 31.823 -0.015 0.000 0.985 17 V HN 0.728 nan 8.190 nan 0.000 0.459 18 M N 5.228 124.832 119.600 0.007 0.000 2.080 18 M HA 0.560 5.040 4.480 -0.000 0.000 0.350 18 M C 0.470 176.749 176.300 -0.036 0.000 1.173 18 M CA -0.278 55.020 55.300 -0.003 0.000 1.052 18 M CB 0.657 33.259 32.600 0.003 0.000 1.577 18 M HN 0.744 nan 8.290 nan 0.000 0.455 19 G N 5.391 114.161 108.800 -0.050 0.000 2.476 19 G HA2 0.532 4.492 3.960 -0.000 0.000 0.269 19 G HA3 0.532 4.492 3.960 -0.000 0.000 0.269 19 G C -0.564 174.285 174.900 -0.086 0.000 1.195 19 G CA -0.739 44.312 45.100 -0.082 0.000 0.843 19 G HN 0.815 nan 8.290 nan 0.000 0.545 20 I N 0.641 121.157 120.570 -0.090 0.000 2.385 20 I HA 0.355 4.525 4.170 -0.000 0.000 0.294 20 I C -0.313 175.808 176.117 0.007 0.000 0.988 20 I CA -0.422 60.845 61.300 -0.055 0.000 1.265 20 I CB 1.784 39.707 38.000 -0.129 0.000 1.388 20 I HN 0.140 nan 8.210 nan 0.000 0.480 21 L N 6.750 127.992 121.223 0.030 0.000 2.485 21 L HA 0.457 4.797 4.340 -0.000 0.000 0.260 21 L C -1.227 175.698 176.870 0.091 0.000 0.998 21 L CA -0.419 54.474 54.840 0.088 0.000 0.883 21 L CB 0.648 42.728 42.059 0.035 0.000 1.196 21 L HN 0.560 nan 8.230 nan 0.000 0.443 22 N N 3.007 121.781 118.700 0.124 0.000 2.438 22 N HA 0.396 5.136 4.740 -0.000 0.000 0.282 22 N C -0.187 175.375 175.510 0.088 0.000 1.037 22 N CA -0.261 52.842 53.050 0.089 0.000 0.942 22 N CB 2.213 40.764 38.487 0.106 0.000 1.136 22 N HN 0.347 nan 8.380 nan 0.000 0.481 23 V N -0.723 119.208 119.914 0.028 0.000 2.592 23 V HA 0.338 4.458 4.120 -0.000 0.000 0.278 23 V C 0.646 176.735 176.094 -0.009 0.000 1.087 23 V CA -0.879 61.410 62.300 -0.018 0.000 1.282 23 V CB -0.430 31.223 31.823 -0.285 0.000 1.543 23 V HN 0.615 nan 8.190 nan 0.000 0.606 24 T N -0.695 113.902 114.554 0.072 0.000 2.849 24 T HA 0.445 4.795 4.350 -0.000 0.000 0.284 24 T C -1.306 173.470 174.700 0.126 0.000 1.004 24 T CA -1.256 60.887 62.100 0.073 0.000 1.021 24 T CB 1.411 70.320 68.868 0.069 0.000 1.013 24 T HN 0.262 nan 8.240 nan 0.000 0.527 25 P HA -0.136 nan 4.420 nan 0.000 0.218 25 P C 0.817 178.183 177.300 0.109 0.000 1.154 25 P CA 1.253 64.422 63.100 0.116 0.000 0.872 25 P CB 0.007 31.754 31.700 0.078 0.000 0.790 26 D N -2.346 118.106 120.400 0.086 0.000 2.340 26 D HA 0.012 4.652 4.640 -0.000 0.000 0.220 26 D C 1.513 177.857 176.300 0.073 0.000 1.039 26 D CA 0.829 54.869 54.000 0.067 0.000 0.866 26 D CB -0.038 40.792 40.800 0.049 0.000 0.913 26 D HN 0.291 nan 8.370 nan 0.000 0.523 27 S N -1.190 114.575 115.700 0.109 0.000 2.593 27 S HA 0.125 4.595 4.470 -0.000 0.000 0.235 27 S C 0.378 175.089 174.600 0.184 0.000 1.059 27 S CA -0.601 57.670 58.200 0.119 0.000 0.953 27 S CB 0.135 63.407 63.200 0.120 0.000 0.897 27 S HN 0.071 nan 8.310 nan 0.000 0.507 28 F N 3.297 123.276 119.950 0.048 0.000 2.449 28 F HA 0.610 5.137 4.527 -0.000 0.000 0.344 28 F C 0.046 175.893 175.800 0.078 0.000 1.180 28 F CA -0.738 57.300 58.000 0.063 0.000 1.209 28 F CB 0.758 39.795 39.000 0.061 0.000 1.440 28 F HN -0.009 nan 8.300 nan 0.000 0.526 29 S N 3.320 119.017 115.700 -0.005 0.000 2.550 29 S HA -0.039 4.431 4.470 -0.000 0.000 0.285 29 S C -0.630 174.061 174.600 0.152 0.000 1.326 29 S CA 0.285 58.493 58.200 0.012 0.000 1.037 29 S CB 0.027 63.165 63.200 -0.103 0.000 0.838 29 S HN 0.677 nan 8.310 nan 0.000 0.519 30 D N 1.344 121.812 120.400 0.113 0.000 7.888 30 D HA -0.180 4.460 4.640 -0.000 0.000 0.276 30 D C 0.997 177.415 176.300 0.196 0.000 2.092 30 D CA 1.347 55.433 54.000 0.144 0.000 1.946 30 D CB -1.000 39.842 40.800 0.071 0.000 0.931 30 D HN 0.898 nan 8.370 nan 0.000 0.620 31 G N 2.764 111.632 108.800 0.114 0.000 3.434 31 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.343 31 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.343 31 G C 0.634 175.583 174.900 0.082 0.000 1.240 31 G CA 1.073 46.222 45.100 0.082 0.000 0.996 31 G HN 1.509 nan 8.290 nan 0.000 0.650 32 G N -0.084 108.753 108.800 0.062 0.000 4.040 32 G HA2 0.694 4.654 3.960 -0.000 0.000 0.328 32 G HA3 0.694 4.654 3.960 -0.000 0.000 0.328 32 G C 0.238 175.165 174.900 0.046 0.000 1.503 32 G CA 1.198 46.336 45.100 0.063 0.000 0.909 32 G HN 2.435 nan 8.290 nan 0.000 0.495 33 T N -1.739 112.893 114.554 0.129 0.000 2.340 33 T HA -0.234 4.115 4.350 -0.000 0.000 0.534 33 T C 0.127 174.736 174.700 -0.151 0.000 0.845 33 T CA 0.700 62.892 62.100 0.153 0.000 2.838 33 T CB -2.221 66.848 68.868 0.335 0.000 1.755 33 T HN 0.745 nan 8.240 nan 0.000 0.500 34 H N 2.186 121.042 119.070 -0.357 0.000 2.294 34 H HA 0.491 5.047 4.556 -0.000 0.000 0.318 34 H C 1.910 177.045 175.328 -0.322 0.000 1.644 34 H CA 0.176 56.046 56.048 -0.297 0.000 1.466 34 H CB 0.288 29.899 29.762 -0.251 0.000 1.735 34 H HN 0.551 nan 8.280 nan 0.000 0.676 35 N N -0.082 118.617 118.700 -0.001 0.000 2.635 35 N HA -0.110 4.630 4.740 -0.000 0.000 0.191 35 N C 1.181 176.630 175.510 -0.103 0.000 1.155 35 N CA 0.672 53.709 53.050 -0.022 0.000 0.927 35 N CB -0.109 38.404 38.487 0.042 0.000 0.976 35 N HN 0.335 nan 8.380 nan 0.000 0.448 36 S N 1.221 116.762 115.700 -0.265 0.000 2.440 36 S HA -0.086 4.384 4.470 -0.000 0.000 0.240 36 S C 1.876 176.339 174.600 -0.227 0.000 1.014 36 S CA 0.295 58.270 58.200 -0.375 0.000 0.980 36 S CB -0.089 62.628 63.200 -0.804 0.000 0.775 36 S HN 0.405 nan 8.310 nan 0.000 0.499 37 L N 1.178 122.297 121.223 -0.174 0.000 2.079 37 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 37 L C 2.225 179.186 176.870 0.152 0.000 1.081 37 L CA 1.574 56.534 54.840 0.200 0.000 0.752 37 L CB -0.440 41.724 42.059 0.175 0.000 0.896 37 L HN 0.372 nan 8.230 nan 0.000 0.433 38 I N -0.034 120.582 120.570 0.076 0.000 2.353 38 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 38 I C 1.905 178.088 176.117 0.110 0.000 1.119 38 I CA 1.528 62.879 61.300 0.084 0.000 1.417 38 I CB -0.530 37.500 38.000 0.051 0.000 1.078 38 I HN 0.267 nan 8.210 nan 0.000 0.421 39 D N 1.543 121.999 120.400 0.094 0.000 2.097 39 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 39 D C 2.292 178.703 176.300 0.185 0.000 0.989 39 D CA 1.626 55.690 54.000 0.107 0.000 0.827 39 D CB -0.235 40.603 40.800 0.062 0.000 0.966 39 D HN 0.422 nan 8.370 nan 0.000 0.456 40 A N 0.593 123.561 122.820 0.246 0.000 1.873 40 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 40 A C 2.499 180.240 177.584 0.262 0.000 1.193 40 A CA 1.855 54.067 52.037 0.292 0.000 0.629 40 A CB -0.946 18.274 19.000 0.367 0.000 0.826 40 A HN 0.176 nan 8.150 nan 0.000 0.447 41 V N -0.180 119.881 119.914 0.244 0.000 2.626 41 V HA -0.203 3.917 4.120 -0.000 0.000 0.252 41 V C 2.462 178.735 176.094 0.298 0.000 1.067 41 V CA 2.269 64.730 62.300 0.270 0.000 1.081 41 V CB -0.591 31.346 31.823 0.190 0.000 0.686 41 V HN 0.641 nan 8.190 nan 0.000 0.468 42 K N -0.769 119.768 120.400 0.228 0.000 2.116 42 K HA -0.173 4.147 4.320 -0.000 0.000 0.203 42 K C 2.336 179.063 176.600 0.212 0.000 1.052 42 K CA 0.972 57.378 56.287 0.199 0.000 0.952 42 K CB -0.149 32.436 32.500 0.142 0.000 0.729 42 K HN 0.481 nan 8.250 nan 0.000 0.446 43 H N 0.727 119.853 119.070 0.093 0.000 2.321 43 H HA -0.021 4.535 4.556 -0.000 0.000 0.300 43 H C 1.644 176.990 175.328 0.031 0.000 1.087 43 H CA 1.918 58.004 56.048 0.063 0.000 1.319 43 H CB -0.421 29.387 29.762 0.077 0.000 1.379 43 H HN 0.282 nan 8.280 nan 0.000 0.501 44 A N 0.835 123.678 122.820 0.039 0.000 1.917 44 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 44 A C 2.494 179.900 177.584 -0.298 0.000 1.182 44 A CA 1.888 53.838 52.037 -0.145 0.000 0.633 44 A CB -0.842 18.163 19.000 0.009 0.000 0.819 44 A HN 0.687 nan 8.150 nan 0.000 0.448 45 N N -0.244 118.335 118.700 -0.203 0.000 2.120 45 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 45 N C 1.622 177.057 175.510 -0.125 0.000 1.024 45 N CA 1.572 54.472 53.050 -0.250 0.000 0.852 45 N CB -0.176 38.364 38.487 0.087 0.000 1.003 45 N HN 0.274 nan 8.380 nan 0.000 0.424 46 L N 1.426 122.640 121.223 -0.015 0.000 2.046 46 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 46 L C 2.539 179.387 176.870 -0.037 0.000 1.077 46 L CA 1.237 56.086 54.840 0.014 0.000 0.747 46 L CB -1.361 40.758 42.059 0.101 0.000 0.896 46 L HN 0.290 nan 8.230 nan 0.000 0.432 47 M N -1.165 118.379 119.600 -0.094 0.000 2.086 47 M HA -0.215 4.265 4.480 -0.000 0.000 0.261 47 M C 2.370 178.594 176.300 -0.128 0.000 1.067 47 M CA 1.701 56.927 55.300 -0.123 0.000 1.116 47 M CB -0.442 32.028 32.600 -0.217 0.000 1.348 47 M HN 0.144 nan 8.290 nan 0.000 0.407 48 I N 0.854 121.307 120.570 -0.195 0.000 2.151 48 I HA -0.347 3.823 4.170 -0.000 0.000 0.243 48 I C 1.796 177.841 176.117 -0.120 0.000 1.080 48 I CA 1.317 62.501 61.300 -0.195 0.000 1.339 48 I CB -0.748 37.038 38.000 -0.356 0.000 1.039 48 I HN 0.385 nan 8.210 nan 0.000 0.409 49 N N 0.948 119.585 118.700 -0.105 0.000 2.459 49 N HA -0.032 4.707 4.740 -0.000 0.000 0.181 49 N C 1.622 177.110 175.510 -0.036 0.000 1.046 49 N CA 1.123 54.142 53.050 -0.053 0.000 0.904 49 N CB -0.162 38.307 38.487 -0.029 0.000 0.964 49 N HN 0.344 nan 8.380 nan 0.000 0.444 50 A N -0.286 122.511 122.820 -0.040 0.000 2.123 50 A HA 0.405 4.725 4.320 -0.000 0.000 0.214 50 A C 1.503 179.067 177.584 -0.034 0.000 1.152 50 A CA 1.048 53.070 52.037 -0.026 0.000 0.728 50 A CB -0.049 18.942 19.000 -0.015 0.000 0.814 50 A HN 0.302 nan 8.150 nan 0.000 0.464 51 G N -2.422 106.351 108.800 -0.046 0.000 2.183 51 G HA2 0.233 4.193 3.960 -0.000 0.000 0.168 51 G HA3 0.233 4.193 3.960 -0.000 0.000 0.168 51 G C 0.316 175.187 174.900 -0.048 0.000 1.008 51 G CA -0.002 45.071 45.100 -0.046 0.000 0.677 51 G HN 1.378 nan 8.290 nan 0.000 0.498 52 A N 0.509 123.297 122.820 -0.053 0.000 2.511 52 A HA 0.612 4.932 4.320 -0.000 0.000 0.242 52 A C 1.495 179.064 177.584 -0.025 0.000 1.069 52 A CA 1.584 53.595 52.037 -0.044 0.000 0.763 52 A CB 0.291 19.251 19.000 -0.067 0.000 1.001 52 A HN 1.237 nan 8.150 nan 0.000 0.498 53 T N -0.041 114.523 114.554 0.016 0.000 2.971 53 T HA 0.395 4.745 4.350 -0.000 0.000 0.252 53 T C 0.290 175.035 174.700 0.074 0.000 1.022 53 T CA 0.369 62.506 62.100 0.063 0.000 0.980 53 T CB -0.287 68.682 68.868 0.167 0.000 1.044 53 T HN 0.413 nan 8.240 nan 0.000 0.501 54 I N 1.864 122.471 120.570 0.062 0.000 2.545 54 I HA 0.468 4.638 4.170 -0.000 0.000 0.292 54 I C -1.086 175.050 176.117 0.032 0.000 1.040 54 I CA -1.385 59.961 61.300 0.076 0.000 1.068 54 I CB 2.488 40.534 38.000 0.078 0.000 1.251 54 I HN -0.038 nan 8.210 nan 0.000 0.424 55 I N 3.570 124.160 120.570 0.033 0.000 2.404 55 I HA 0.290 4.460 4.170 -0.000 0.000 0.293 55 I C -0.580 175.546 176.117 0.015 0.000 0.992 55 I CA -0.425 60.872 61.300 -0.004 0.000 1.149 55 I CB 1.484 39.471 38.000 -0.022 0.000 1.315 55 I HN 0.525 nan 8.210 nan 0.000 0.446 56 D N 5.859 126.258 120.400 -0.003 0.000 2.412 56 D HA 0.328 4.968 4.640 -0.000 0.000 0.224 56 D C -0.750 175.552 176.300 0.003 0.000 1.093 56 D CA -0.176 53.828 54.000 0.005 0.000 0.850 56 D CB 1.075 41.874 40.800 -0.001 0.000 1.046 56 D HN 0.129 nan 8.370 nan 0.000 0.507 57 V N 3.482 123.400 119.914 0.006 0.000 2.406 57 V HA 0.772 4.892 4.120 -0.000 0.000 0.272 57 V C 0.955 177.043 176.094 -0.009 0.000 1.043 57 V CA -0.353 61.947 62.300 -0.001 0.000 0.915 57 V CB 1.204 33.023 31.823 -0.007 0.000 0.988 57 V HN 0.628 nan 8.190 nan 0.000 0.466 58 G N 2.605 111.402 108.800 -0.006 0.000 2.667 58 G HA2 0.546 4.506 3.960 -0.000 0.000 0.298 58 G HA3 0.546 4.506 3.960 -0.000 0.000 0.298 58 G C 0.368 175.260 174.900 -0.013 0.000 1.377 58 G CA -0.005 45.090 45.100 -0.007 0.000 0.964 58 G HN 0.829 nan 8.290 nan 0.000 0.493 59 G N -0.473 108.314 108.800 -0.021 0.000 3.126 59 G HA2 0.336 4.296 3.960 -0.000 0.000 0.224 59 G HA3 0.336 4.296 3.960 -0.000 0.000 0.224 59 G C 0.313 175.217 174.900 0.007 0.000 1.142 59 G CA 0.014 45.101 45.100 -0.022 0.000 0.759 59 G HN 0.472 nan 8.290 nan 0.000 0.550 60 E N -0.017 120.195 120.200 0.019 0.000 2.244 60 E HA 0.496 4.846 4.350 -0.000 0.000 0.266 60 E C -0.941 175.688 176.600 0.049 0.000 0.914 60 E CA -0.494 55.925 56.400 0.032 0.000 0.794 60 E CB 2.139 31.857 29.700 0.029 0.000 1.210 60 E HN 0.063 nan 8.360 nan 0.000 0.414 61 S N -0.222 115.511 115.700 0.054 0.000 2.608 61 S HA 0.326 4.796 4.470 -0.000 0.000 0.291 61 S C 0.344 174.988 174.600 0.073 0.000 1.146 61 S CA -0.320 57.919 58.200 0.065 0.000 1.043 61 S CB 0.985 64.219 63.200 0.056 0.000 1.037 61 S HN 0.580 nan 8.310 nan 0.000 0.520 62 T N 0.766 115.377 114.554 0.094 0.000 3.091 62 T HA 0.355 4.705 4.350 -0.000 0.000 0.277 62 T C 0.476 175.221 174.700 0.076 0.000 0.996 62 T CA -0.469 61.704 62.100 0.121 0.000 0.897 62 T CB -0.087 68.930 68.868 0.250 0.000 1.109 62 T HN 0.552 nan 8.240 nan 0.000 0.534 63 R N 1.936 122.459 120.500 0.039 0.000 2.774 63 R HA 0.293 4.633 4.340 -0.000 0.000 0.269 63 R C -2.675 173.628 176.300 0.004 0.000 1.068 63 R CA -1.635 54.464 56.100 -0.001 0.000 1.180 63 R CB -0.592 29.709 30.300 0.002 0.000 1.077 63 R HN 0.088 nan 8.270 nan 0.000 0.513 64 P HA -0.064 nan 4.420 nan 0.000 0.261 64 P C 0.077 177.381 177.300 0.006 0.000 1.183 64 P CA 1.249 64.348 63.100 -0.001 0.000 0.761 64 P CB 0.433 32.128 31.700 -0.009 0.000 0.785 65 G N 2.353 111.160 108.800 0.011 0.000 2.225 65 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.264 65 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.264 65 G C 0.314 175.224 174.900 0.016 0.000 1.060 65 G CA -0.126 44.981 45.100 0.012 0.000 0.833 65 G HN 0.790 nan 8.290 nan 0.000 0.498 66 A N -0.326 122.506 122.820 0.021 0.000 2.327 66 A HA 0.939 5.259 4.320 -0.000 0.000 0.283 66 A C 0.905 178.504 177.584 0.025 0.000 1.127 66 A CA 0.636 52.689 52.037 0.026 0.000 0.810 66 A CB 0.866 19.887 19.000 0.035 0.000 1.066 66 A HN 2.133 nan 8.150 nan 0.000 0.492 67 A N 1.927 124.762 122.820 0.025 0.000 2.407 67 A HA 0.486 4.806 4.320 -0.000 0.000 0.248 67 A C 0.387 177.985 177.584 0.024 0.000 1.082 67 A CA -0.393 51.658 52.037 0.023 0.000 0.785 67 A CB 0.022 19.036 19.000 0.023 0.000 1.020 67 A HN 0.812 nan 8.150 nan 0.000 0.489 68 E N 0.257 120.469 120.200 0.020 0.000 2.390 68 E HA 0.346 4.696 4.350 -0.000 0.000 0.261 68 E C -0.533 176.079 176.600 0.019 0.000 1.076 68 E CA -0.092 56.319 56.400 0.018 0.000 0.905 68 E CB 0.944 30.653 29.700 0.014 0.000 0.984 68 E HN 0.291 nan 8.360 nan 0.000 0.427 69 V N 1.386 121.310 119.914 0.017 0.000 2.680 69 V HA 0.251 4.370 4.120 -0.000 0.000 0.309 69 V C 0.282 176.383 176.094 0.012 0.000 1.052 69 V CA -0.725 61.585 62.300 0.017 0.000 0.908 69 V CB 1.995 33.828 31.823 0.016 0.000 1.001 69 V HN 0.798 nan 8.190 nan 0.000 0.431 70 S N 2.674 118.381 115.700 0.012 0.000 2.693 70 S HA 0.430 4.900 4.470 -0.000 0.000 0.276 70 S C 1.000 175.602 174.600 0.003 0.000 1.192 70 S CA -0.502 57.703 58.200 0.008 0.000 0.994 70 S CB 1.606 64.812 63.200 0.010 0.000 1.012 70 S HN 0.389 nan 8.310 nan 0.000 0.550 71 V N 1.248 121.162 119.914 -0.000 0.000 2.392 71 V HA -0.131 3.989 4.120 -0.000 0.000 0.249 71 V C 2.739 178.831 176.094 -0.004 0.000 1.059 71 V CA 1.971 64.268 62.300 -0.005 0.000 1.051 71 V CB -1.062 30.757 31.823 -0.007 0.000 0.658 71 V HN 0.848 nan 8.190 nan 0.000 0.455 72 E N 0.221 120.422 120.200 0.001 0.000 2.047 72 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 72 E C 2.277 178.882 176.600 0.008 0.000 0.987 72 E CA 1.287 57.690 56.400 0.004 0.000 0.799 72 E CB -0.121 29.584 29.700 0.009 0.000 0.752 72 E HN 0.723 nan 8.360 nan 0.000 0.449 73 E N 0.712 120.920 120.200 0.013 0.000 2.110 73 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 73 E C 2.057 178.658 176.600 0.001 0.000 0.988 73 E CA 0.835 57.247 56.400 0.021 0.000 0.804 73 E CB -0.002 29.715 29.700 0.027 0.000 0.745 73 E HN 0.278 nan 8.360 nan 0.000 0.458 74 E N 0.531 120.724 120.200 -0.011 0.000 2.072 74 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 74 E C 2.206 178.780 176.600 -0.044 0.000 0.985 74 E CA 0.748 57.129 56.400 -0.032 0.000 0.801 74 E CB -0.030 29.654 29.700 -0.027 0.000 0.750 74 E HN 0.302 nan 8.360 nan 0.000 0.452 75 L N 0.865 122.071 121.223 -0.028 0.000 2.291 75 L HA -0.137 4.203 4.340 -0.000 0.000 0.214 75 L C 2.530 179.383 176.870 -0.029 0.000 1.120 75 L CA 0.674 55.496 54.840 -0.030 0.000 0.799 75 L CB -0.232 41.816 42.059 -0.018 0.000 0.925 75 L HN 0.082 nan 8.230 nan 0.000 0.446 76 Q N -0.169 119.622 119.800 -0.015 0.000 2.123 76 Q HA -0.094 4.246 4.340 -0.000 0.000 0.199 76 Q C 2.198 178.185 176.000 -0.022 0.000 0.966 76 Q CA 1.121 56.931 55.803 0.011 0.000 0.845 76 Q CB 0.206 28.973 28.738 0.049 0.000 0.907 76 Q HN 0.547 nan 8.270 nan 0.000 0.439 77 R N -0.512 119.911 120.500 -0.128 0.000 2.051 77 R HA 0.031 4.371 4.340 -0.000 0.000 0.218 77 R C 2.429 178.480 176.300 -0.415 0.000 1.188 77 R CA 0.669 56.506 56.100 -0.439 0.000 0.992 77 R CB -0.381 29.687 30.300 -0.386 0.000 0.883 77 R HN -0.025 nan 8.270 nan 0.000 0.444 78 V N 2.174 121.943 119.914 -0.241 0.000 2.255 78 V HA -0.258 3.861 4.120 -0.000 0.000 0.247 78 V C 2.408 178.431 176.094 -0.119 0.000 1.051 78 V CA 1.640 63.839 62.300 -0.169 0.000 1.018 78 V CB -0.427 31.334 31.823 -0.103 0.000 0.641 78 V HN 0.255 nan 8.190 nan 0.000 0.445 79 I N 0.795 121.312 120.570 -0.088 0.000 2.142 79 I HA -0.126 4.044 4.170 -0.000 0.000 0.240 79 I C 0.386 176.477 176.117 -0.044 0.000 1.078 79 I CA 1.814 63.080 61.300 -0.057 0.000 1.343 79 I CB -2.905 35.070 38.000 -0.043 0.000 1.046 79 I HN 0.359 nan 8.210 nan 0.000 0.405 80 P HA -0.090 nan 4.420 nan 0.000 0.219 80 P C 1.987 179.296 177.300 0.016 0.000 1.146 80 P CA 1.259 64.363 63.100 0.007 0.000 0.808 80 P CB 0.083 31.811 31.700 0.048 0.000 0.779 81 V N -0.021 119.878 119.914 -0.026 0.000 2.488 81 V HA -0.136 3.983 4.120 -0.000 0.000 0.246 81 V C 2.874 178.983 176.094 0.025 0.000 1.046 81 V CA 1.267 63.572 62.300 0.010 0.000 1.053 81 V CB -0.876 30.909 31.823 -0.063 0.000 0.679 81 V HN -0.052 nan 8.190 nan 0.000 0.458 82 V N 0.340 120.251 119.914 -0.006 0.000 2.270 82 V HA -0.285 3.835 4.120 -0.000 0.000 0.245 82 V C 2.479 178.579 176.094 0.010 0.000 1.043 82 V CA 2.412 64.716 62.300 0.006 0.000 1.014 82 V CB -0.570 31.239 31.823 -0.023 0.000 0.645 82 V HN 0.701 nan 8.190 nan 0.000 0.447 83 E N 0.484 120.680 120.200 -0.007 0.000 2.085 83 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 83 E C 2.160 178.754 176.600 -0.010 0.000 0.994 83 E CA 1.563 57.955 56.400 -0.013 0.000 0.801 83 E CB -0.267 29.423 29.700 -0.017 0.000 0.743 83 E HN 0.543 nan 8.360 nan 0.000 0.453 84 A N 1.106 123.927 122.820 0.003 0.000 1.877 84 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 84 A C 2.209 179.767 177.584 -0.043 0.000 1.186 84 A CA 1.467 53.494 52.037 -0.016 0.000 0.620 84 A CB -0.613 18.402 19.000 0.025 0.000 0.822 84 A HN 0.362 nan 8.150 nan 0.000 0.443 85 I N -0.297 120.304 120.570 0.052 0.000 2.142 85 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 85 I C 2.972 179.164 176.117 0.125 0.000 1.078 85 I CA 1.130 62.533 61.300 0.171 0.000 1.343 85 I CB -0.438 37.734 38.000 0.286 0.000 1.046 85 I HN 0.351 nan 8.210 nan 0.000 0.405 86 A N -0.023 122.853 122.820 0.093 0.000 2.024 86 A HA -0.257 4.062 4.320 -0.000 0.000 0.220 86 A C 2.225 179.820 177.584 0.017 0.000 1.164 86 A CA 1.616 53.700 52.037 0.077 0.000 0.643 86 A CB -0.537 18.477 19.000 0.025 0.000 0.806 86 A HN 0.519 nan 8.150 nan 0.000 0.451 87 Q N -1.214 118.561 119.800 -0.042 0.000 2.062 87 Q HA -0.087 4.253 4.340 -0.000 0.000 0.196 87 Q C 2.361 178.280 176.000 -0.135 0.000 0.967 87 Q CA 1.383 57.143 55.803 -0.071 0.000 0.832 87 Q CB -0.054 28.636 28.738 -0.080 0.000 0.899 87 Q HN 0.596 nan 8.270 nan 0.000 0.442 88 R N -0.909 119.410 120.500 -0.301 0.000 2.093 88 R HA 0.024 4.363 4.340 -0.000 0.000 0.224 88 R C -0.077 175.983 176.300 -0.401 0.000 1.101 88 R CA 0.923 56.692 56.100 -0.552 0.000 0.979 88 R CB 0.302 29.897 30.300 -1.174 0.000 0.877 88 R HN 0.031 nan 8.270 nan 0.000 0.441 89 F N -1.707 118.273 119.950 0.050 0.000 2.640 89 F HA 0.341 4.869 4.527 0.001 0.000 0.324 89 F C 0.377 176.220 175.800 0.072 0.000 1.077 89 F CA -1.172 56.861 58.000 0.055 0.000 0.965 89 F CB 1.317 40.349 39.000 0.053 0.000 1.351 89 F HN -0.337 nan 8.300 nan 0.000 0.487 90 E N 0.506 120.876 120.200 0.282 0.000 2.394 90 E HA 0.190 4.540 4.350 -0.000 0.000 0.191 90 E C -0.209 176.515 176.600 0.206 0.000 1.044 90 E CA -0.136 56.392 56.400 0.213 0.000 0.939 90 E CB 0.048 29.848 29.700 0.168 0.000 1.089 90 E HN 0.408 nan 8.360 nan 0.000 0.456 91 V N -1.924 118.106 119.914 0.194 0.000 3.376 91 V HA 0.187 4.307 4.120 -0.000 0.000 0.303 91 V C 0.220 176.398 176.094 0.139 0.000 1.100 91 V CA -0.851 61.537 62.300 0.147 0.000 1.126 91 V CB 0.489 32.358 31.823 0.078 0.000 1.085 91 V HN 0.080 nan 8.190 nan 0.000 0.480 92 W N 1.001 122.154 121.300 -0.244 0.000 2.449 92 W HA 0.753 5.414 4.660 0.001 0.000 0.331 92 W C -0.197 176.249 176.519 -0.121 0.000 1.119 92 W CA -0.954 56.071 57.345 -0.534 0.000 1.240 92 W CB 0.896 30.057 29.460 -0.499 0.000 1.251 92 W HN 0.462 nan 8.180 nan 0.000 0.576 93 I N 3.122 123.794 120.570 0.171 0.000 2.447 93 I HA 0.249 4.419 4.170 -0.000 0.000 0.287 93 I C -0.317 175.875 176.117 0.125 0.000 1.023 93 I CA -0.627 60.774 61.300 0.169 0.000 1.083 93 I CB 1.458 39.561 38.000 0.172 0.000 1.245 93 I HN 0.145 nan 8.210 nan 0.000 0.434 94 S N 5.021 120.771 115.700 0.082 0.000 2.549 94 S HA 0.673 5.143 4.470 -0.000 0.000 0.297 94 S C -0.365 174.248 174.600 0.021 0.000 1.115 94 S CA -0.772 57.459 58.200 0.052 0.000 1.059 94 S CB 2.350 65.576 63.200 0.044 0.000 1.046 94 S HN 0.283 nan 8.310 nan 0.000 0.506 95 V N 2.080 121.995 119.914 0.002 0.000 2.417 95 V HA 0.349 4.469 4.120 -0.000 0.000 0.291 95 V C -0.415 175.671 176.094 -0.012 0.000 1.024 95 V CA -0.678 61.615 62.300 -0.011 0.000 0.861 95 V CB 1.748 33.555 31.823 -0.026 0.000 0.985 95 V HN 0.894 nan 8.190 nan 0.000 0.436 96 D N 3.346 123.740 120.400 -0.011 0.000 2.518 96 D HA 0.278 4.918 4.640 -0.000 0.000 0.230 96 D C -0.169 176.122 176.300 -0.015 0.000 1.138 96 D CA 0.255 54.248 54.000 -0.011 0.000 0.964 96 D CB 1.035 41.835 40.800 -0.000 0.000 1.011 96 D HN 0.624 nan 8.370 nan 0.000 0.517 97 T N -0.135 114.407 114.554 -0.021 0.000 2.907 97 T HA 0.443 4.793 4.350 -0.000 0.000 0.290 97 T C 0.587 175.273 174.700 -0.024 0.000 1.066 97 T CA -0.446 61.641 62.100 -0.022 0.000 1.012 97 T CB 1.596 70.449 68.868 -0.025 0.000 1.184 97 T HN -0.010 nan 8.240 nan 0.000 0.522 98 S N 0.550 116.237 115.700 -0.022 0.000 2.632 98 S HA 0.297 4.767 4.470 -0.000 0.000 0.237 98 S C 0.048 174.637 174.600 -0.019 0.000 1.037 98 S CA -0.297 57.890 58.200 -0.022 0.000 1.009 98 S CB 0.260 63.447 63.200 -0.020 0.000 0.974 98 S HN 0.554 nan 8.310 nan 0.000 0.544 99 K N 2.023 122.412 120.400 -0.019 0.000 2.172 99 K HA 0.297 4.617 4.320 -0.000 0.000 0.276 99 K C -2.226 174.362 176.600 -0.020 0.000 1.013 99 K CA -2.204 54.073 56.287 -0.017 0.000 0.913 99 K CB 0.929 33.420 32.500 -0.015 0.000 1.055 99 K HN -0.186 nan 8.250 nan 0.000 0.461 100 P HA -0.220 nan 4.420 nan 0.000 0.215 100 P C 0.367 177.654 177.300 -0.022 0.000 1.157 100 P CA 1.414 64.501 63.100 -0.020 0.000 0.874 100 P CB 0.297 31.987 31.700 -0.017 0.000 0.790 101 E N -0.811 119.377 120.200 -0.020 0.000 2.085 101 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 101 E C 1.920 178.505 176.600 -0.026 0.000 0.994 101 E CA 1.115 57.502 56.400 -0.021 0.000 0.801 101 E CB -1.137 28.552 29.700 -0.018 0.000 0.743 101 E HN 0.084 nan 8.360 nan 0.000 0.453 102 V N 0.714 120.613 119.914 -0.026 0.000 2.548 102 V HA -0.167 3.953 4.120 -0.000 0.000 0.249 102 V C 2.104 178.177 176.094 -0.035 0.000 1.055 102 V CA 1.182 63.464 62.300 -0.031 0.000 1.065 102 V CB -0.436 31.369 31.823 -0.030 0.000 0.681 102 V HN 0.229 nan 8.190 nan 0.000 0.462 103 I N -0.071 120.479 120.570 -0.033 0.000 2.113 103 I HA -0.230 3.939 4.170 -0.000 0.000 0.238 103 I C 2.840 178.932 176.117 -0.041 0.000 1.070 103 I CA 1.675 62.953 61.300 -0.037 0.000 1.332 103 I CB -0.448 37.533 38.000 -0.033 0.000 1.044 103 I HN 0.165 nan 8.210 nan 0.000 0.402 104 R N 0.521 120.999 120.500 -0.037 0.000 2.103 104 R HA -0.188 4.152 4.340 -0.000 0.000 0.242 104 R C 2.200 178.474 176.300 -0.042 0.000 1.142 104 R CA 1.383 57.460 56.100 -0.038 0.000 0.960 104 R CB -0.266 30.015 30.300 -0.031 0.000 0.858 104 R HN 0.383 nan 8.270 nan 0.000 0.439 105 E N 0.017 120.193 120.200 -0.040 0.000 2.152 105 E HA -0.043 4.307 4.350 -0.000 0.000 0.192 105 E C 2.015 178.584 176.600 -0.051 0.000 0.983 105 E CA 0.842 57.217 56.400 -0.042 0.000 0.818 105 E CB -0.004 29.675 29.700 -0.036 0.000 0.758 105 E HN 0.188 nan 8.360 nan 0.000 0.467 106 S N 1.107 116.774 115.700 -0.055 0.000 2.402 106 S HA -0.089 4.381 4.470 -0.000 0.000 0.229 106 S C 2.054 176.600 174.600 -0.089 0.000 1.021 106 S CA 0.879 59.040 58.200 -0.066 0.000 0.974 106 S CB -0.082 63.081 63.200 -0.061 0.000 0.800 106 S HN 0.378 nan 8.310 nan 0.000 0.484 107 A N 2.310 125.078 122.820 -0.087 0.000 1.851 107 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 107 A C 2.032 179.553 177.584 -0.106 0.000 1.195 107 A CA 1.641 53.615 52.037 -0.105 0.000 0.622 107 A CB -0.542 18.408 19.000 -0.083 0.000 0.831 107 A HN 0.479 nan 8.150 nan 0.000 0.444 108 K N -0.169 120.184 120.400 -0.079 0.000 2.103 108 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 108 K C 1.603 178.157 176.600 -0.077 0.000 1.048 108 K CA 1.682 57.926 56.287 -0.071 0.000 0.930 108 K CB -0.493 31.975 32.500 -0.053 0.000 0.716 108 K HN 0.540 nan 8.250 nan 0.000 0.444 109 V N -2.693 117.175 119.914 -0.076 0.000 3.573 109 V HA 0.277 4.397 4.120 -0.000 0.000 0.270 109 V C 1.007 177.045 176.094 -0.094 0.000 1.221 109 V CA 0.615 62.873 62.300 -0.071 0.000 1.163 109 V CB -0.291 31.500 31.823 -0.052 0.000 0.847 109 V HN 0.446 nan 8.190 nan 0.000 0.468 110 G N -0.799 107.914 108.800 -0.145 0.000 2.151 110 G HA2 0.138 4.098 3.960 -0.000 0.000 0.140 110 G HA3 0.138 4.098 3.960 -0.000 0.000 0.140 110 G C 0.176 174.870 174.900 -0.344 0.000 1.020 110 G CA -0.052 44.910 45.100 -0.230 0.000 0.688 110 G HN 1.284 nan 8.290 nan 0.000 0.500 111 A N -0.287 122.373 122.820 -0.266 0.000 2.304 111 A HA 0.758 5.078 4.320 -0.000 0.000 0.271 111 A C 0.943 178.277 177.584 -0.417 0.000 1.091 111 A CA 0.296 52.191 52.037 -0.237 0.000 0.812 111 A CB 0.386 19.317 19.000 -0.115 0.000 1.056 111 A HN 0.415 nan 8.150 nan 0.000 0.489 112 H N 0.340 119.230 119.070 -0.301 0.000 2.594 112 H HA 0.316 4.873 4.556 0.000 0.000 0.274 112 H C -0.320 174.832 175.328 -0.293 0.000 0.982 112 H CA 0.604 56.342 56.048 -0.517 0.000 1.228 112 H CB 0.550 29.693 29.762 -1.033 0.000 1.447 112 H HN 0.490 nan 8.280 nan 0.000 0.485 113 I N 1.726 122.302 120.570 0.011 0.000 2.545 113 I HA 0.255 4.425 4.170 -0.000 0.000 0.292 113 I C -0.697 175.425 176.117 0.008 0.000 1.040 113 I CA -0.770 60.556 61.300 0.045 0.000 1.068 113 I CB 3.012 41.083 38.000 0.119 0.000 1.251 113 I HN -0.113 nan 8.210 nan 0.000 0.424 114 I N 4.822 125.388 120.570 -0.006 0.000 2.331 114 I HA 0.228 4.398 4.170 -0.000 0.000 0.292 114 I C 0.044 176.153 176.117 -0.013 0.000 0.998 114 I CA -0.068 61.222 61.300 -0.017 0.000 1.267 114 I CB 0.928 38.913 38.000 -0.026 0.000 1.386 114 I HN 0.492 nan 8.210 nan 0.000 0.476 115 N N 4.683 123.375 118.700 -0.015 0.000 2.886 115 N HA 0.091 4.831 4.740 -0.000 0.000 0.285 115 N C -0.946 174.544 175.510 -0.034 0.000 1.706 115 N CA -0.492 52.545 53.050 -0.021 0.000 0.904 115 N CB 0.220 38.701 38.487 -0.009 0.000 1.224 115 N HN 0.413 nan 8.380 nan 0.000 0.488 116 D N 1.547 121.923 120.400 -0.041 0.000 2.352 116 D HA 0.046 4.686 4.640 -0.000 0.000 0.245 116 D C 1.652 177.903 176.300 -0.082 0.000 1.224 116 D CA -0.511 53.459 54.000 -0.050 0.000 0.879 116 D CB 0.435 41.211 40.800 -0.039 0.000 1.057 116 D HN 0.520 nan 8.370 nan 0.000 0.491 117 I N 1.671 122.169 120.570 -0.119 0.000 2.567 117 I HA -0.099 4.071 4.170 -0.000 0.000 0.257 117 I C 1.715 177.699 176.117 -0.221 0.000 1.184 117 I CA 1.003 62.164 61.300 -0.232 0.000 1.451 117 I CB -0.221 37.575 38.000 -0.339 0.000 1.089 117 I HN 0.175 nan 8.210 nan 0.000 0.441 118 R N 0.989 121.411 120.500 -0.129 0.000 2.319 118 R HA 0.166 4.506 4.340 -0.000 0.000 0.204 118 R C 0.375 176.649 176.300 -0.043 0.000 0.954 118 R CA 0.546 56.592 56.100 -0.090 0.000 1.066 118 R CB -0.177 30.090 30.300 -0.056 0.000 0.991 118 R HN 0.414 nan 8.270 nan 0.000 0.486 119 S N 1.252 116.931 115.700 -0.035 0.000 3.628 119 S HA -0.121 4.349 4.470 -0.000 0.000 0.373 119 S C 0.140 174.738 174.600 -0.003 0.000 0.968 119 S CA 0.442 58.646 58.200 0.007 0.000 1.215 119 S CB -0.881 62.381 63.200 0.103 0.000 0.912 119 S HN 0.361 nan 8.310 nan 0.000 0.495 120 L N -1.484 119.728 121.223 -0.018 0.000 3.829 120 L HA -0.264 4.076 4.340 -0.000 0.000 0.440 120 L C 1.633 178.494 176.870 -0.016 0.000 1.192 120 L CA 1.603 56.432 54.840 -0.019 0.000 0.848 120 L CB -3.157 38.888 42.059 -0.022 0.000 1.744 120 L HN 0.870 nan 8.230 nan 0.000 0.920 121 S N -3.307 112.386 115.700 -0.012 0.000 2.575 121 S HA 0.149 4.619 4.470 -0.000 0.000 0.215 121 S C 0.711 175.305 174.600 -0.010 0.000 0.966 121 S CA -0.388 57.807 58.200 -0.008 0.000 0.911 121 S CB 0.606 63.806 63.200 0.001 0.000 0.780 121 S HN 0.458 nan 8.310 nan 0.000 0.514 122 E N 2.839 123.031 120.200 -0.013 0.000 2.283 122 E HA 0.304 4.654 4.350 -0.000 0.000 0.278 122 E C -2.707 173.886 176.600 -0.012 0.000 1.027 122 E CA -2.770 53.623 56.400 -0.011 0.000 0.843 122 E CB 0.208 29.901 29.700 -0.012 0.000 1.062 122 E HN 0.088 nan 8.360 nan 0.000 0.401 123 P HA -0.146 nan 4.420 nan 0.000 0.243 123 P C 0.608 177.901 177.300 -0.011 0.000 1.107 123 P CA 1.565 64.659 63.100 -0.010 0.000 0.848 123 P CB -0.185 31.510 31.700 -0.008 0.000 0.771 124 G N 2.852 111.645 108.800 -0.012 0.000 2.195 124 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.224 124 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.224 124 G C 1.095 175.986 174.900 -0.016 0.000 0.990 124 G CA 0.304 45.396 45.100 -0.014 0.000 0.639 124 G HN 0.631 nan 8.290 nan 0.000 0.514 125 A N 0.026 122.836 122.820 -0.017 0.000 1.855 125 A HA 0.369 4.689 4.320 -0.000 0.000 0.215 125 A C 2.356 179.927 177.584 -0.021 0.000 1.191 125 A CA 2.231 54.257 52.037 -0.019 0.000 0.613 125 A CB -0.410 18.579 19.000 -0.019 0.000 0.829 125 A HN 1.231 nan 8.150 nan 0.000 0.442 126 L N 0.802 122.013 121.223 -0.020 0.000 2.013 126 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 126 L C 2.552 179.410 176.870 -0.021 0.000 1.073 126 L CA 2.781 57.608 54.840 -0.021 0.000 0.753 126 L CB -0.660 41.386 42.059 -0.022 0.000 0.890 126 L HN 0.610 nan 8.230 nan 0.000 0.432 127 E N -0.210 119.979 120.200 -0.019 0.000 2.150 127 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 127 E C 2.090 178.678 176.600 -0.020 0.000 0.985 127 E CA 1.194 57.583 56.400 -0.018 0.000 0.814 127 E CB -0.854 28.837 29.700 -0.016 0.000 0.752 127 E HN 0.572 nan 8.360 nan 0.000 0.466 128 A N 2.159 124.967 122.820 -0.021 0.000 1.902 128 A HA 0.030 4.350 4.320 -0.000 0.000 0.217 128 A C 2.548 180.117 177.584 -0.026 0.000 1.181 128 A CA 2.203 54.225 52.037 -0.024 0.000 0.623 128 A CB -0.745 18.241 19.000 -0.024 0.000 0.818 128 A HN 0.351 nan 8.150 nan 0.000 0.443 129 A N -0.132 122.672 122.820 -0.026 0.000 1.902 129 A HA 0.139 4.459 4.320 -0.000 0.000 0.217 129 A C 2.502 180.071 177.584 -0.025 0.000 1.181 129 A CA 2.175 54.195 52.037 -0.027 0.000 0.623 129 A CB -0.998 17.986 19.000 -0.026 0.000 0.818 129 A HN 1.043 nan 8.150 nan 0.000 0.443 130 A N 0.720 123.527 122.820 -0.022 0.000 1.877 130 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 130 A C 2.031 179.603 177.584 -0.020 0.000 1.186 130 A CA 1.741 53.766 52.037 -0.019 0.000 0.620 130 A CB -0.647 18.343 19.000 -0.018 0.000 0.822 130 A HN 0.788 nan 8.150 nan 0.000 0.443 131 E N -1.231 118.956 120.200 -0.022 0.000 2.204 131 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 131 E C 1.781 178.364 176.600 -0.027 0.000 0.989 131 E CA 1.493 57.879 56.400 -0.023 0.000 0.824 131 E CB -0.720 28.967 29.700 -0.022 0.000 0.756 131 E HN 0.375 nan 8.360 nan 0.000 0.477 132 T N 0.015 114.550 114.554 -0.032 0.000 2.674 132 T HA -0.036 4.314 4.350 -0.000 0.000 0.265 132 T C 1.363 176.040 174.700 -0.037 0.000 1.039 132 T CA 2.422 64.498 62.100 -0.041 0.000 1.150 132 T CB -0.646 68.196 68.868 -0.044 0.000 0.864 132 T HN 0.639 nan 8.240 nan 0.000 0.427 133 G N 0.473 109.257 108.800 -0.028 0.000 2.132 133 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.234 133 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.234 133 G C -0.001 174.892 174.900 -0.012 0.000 0.989 133 G CA 0.077 45.167 45.100 -0.017 0.000 0.676 133 G HN 0.523 nan 8.290 nan 0.000 0.522 134 L N 0.011 121.220 121.223 -0.023 0.000 2.375 134 L HA 0.513 4.853 4.340 -0.000 0.000 0.268 134 L C -1.764 175.110 176.870 0.006 0.000 1.058 134 L CA -2.544 52.283 54.840 -0.021 0.000 0.803 134 L CB 1.121 43.143 42.059 -0.061 0.000 1.212 134 L HN -0.159 nan 8.230 nan 0.000 0.451 135 P HA -0.030 nan 4.420 nan 0.000 0.263 135 P C -1.126 176.183 177.300 0.015 0.000 1.175 135 P CA 0.200 63.327 63.100 0.044 0.000 0.761 135 P CB 0.478 32.242 31.700 0.108 0.000 0.794 136 V N 3.709 123.620 119.914 -0.006 0.000 2.656 136 V HA 0.308 4.428 4.120 -0.000 0.000 0.307 136 V C -0.121 175.952 176.094 -0.035 0.000 1.051 136 V CA -0.555 61.733 62.300 -0.020 0.000 0.893 136 V CB 2.197 34.003 31.823 -0.027 0.000 0.999 136 V HN 0.689 nan 8.190 nan 0.000 0.426 137 C N 6.703 125.982 119.300 -0.035 0.000 2.319 137 C HA 0.724 5.184 4.460 -0.000 0.000 0.335 137 C C -0.291 174.672 174.990 -0.045 0.000 1.274 137 C CA -0.534 58.453 59.018 -0.051 0.000 1.806 137 C CB -0.677 27.038 27.740 -0.042 0.000 2.329 137 C HN 0.826 nan 8.230 nan 0.000 0.524 138 L N 6.879 128.075 121.223 -0.045 0.000 2.307 138 L HA 0.585 4.925 4.340 -0.000 0.000 0.284 138 L C 0.030 176.974 176.870 0.124 0.000 1.023 138 L CA -0.221 54.644 54.840 0.043 0.000 0.810 138 L CB 1.444 43.545 42.059 0.069 0.000 1.231 138 L HN 0.668 nan 8.230 nan 0.000 0.423 139 M N 2.581 122.246 119.600 0.108 0.000 2.395 139 M HA 0.335 4.815 4.480 -0.000 0.000 0.307 139 M C -0.938 175.230 176.300 -0.220 0.000 1.091 139 M CA -0.798 54.491 55.300 -0.018 0.000 0.919 139 M CB 2.040 34.514 32.600 -0.210 0.000 1.662 139 M HN 0.583 nan 8.290 nan 0.000 0.440 140 H N 4.750 123.535 119.070 -0.475 0.000 2.848 140 H HA 0.439 4.995 4.556 -0.000 0.000 0.317 140 H C -1.359 173.587 175.328 -0.636 0.000 1.046 140 H CA 0.679 56.133 56.048 -0.991 0.000 1.470 140 H CB 0.667 29.872 29.762 -0.928 0.000 1.483 140 H HN 0.725 nan 8.280 nan 0.000 0.548 141 M N 4.594 123.406 119.600 -1.313 0.000 2.446 141 M HA 0.279 4.758 4.480 -0.000 0.000 0.294 141 M C -1.806 174.060 176.300 -0.724 0.000 1.158 141 M CA -0.947 53.904 55.300 -0.748 0.000 0.899 141 M CB 1.973 34.295 32.600 -0.464 0.000 1.687 141 M HN 0.715 nan 8.290 nan 0.000 0.455 142 Q N 2.848 122.454 119.800 -0.323 0.000 2.321 142 Q HA 0.745 5.085 4.340 -0.000 0.000 0.270 142 Q C -0.350 175.624 176.000 -0.044 0.000 1.032 142 Q CA 0.714 56.441 55.803 -0.126 0.000 0.784 142 Q CB 2.044 30.816 28.738 0.056 0.000 1.264 142 Q HN 1.096 nan 8.270 nan 0.000 0.448 143 G N 2.974 111.749 108.800 -0.043 0.000 2.698 143 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.225 143 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.225 143 G C -1.128 173.770 174.900 -0.003 0.000 1.345 143 G CA -0.376 44.714 45.100 -0.017 0.000 0.871 143 G HN 0.836 nan 8.290 nan 0.000 0.540 144 N N 1.375 120.082 118.700 0.013 0.000 2.408 144 N HA 0.506 5.246 4.740 -0.000 0.000 0.280 144 N C -0.250 175.294 175.510 0.057 0.000 1.002 144 N CA -1.791 51.275 53.050 0.027 0.000 0.907 144 N CB 2.000 40.498 38.487 0.018 0.000 1.161 144 N HN 0.232 nan 8.380 nan 0.000 0.488 145 P HA -0.196 nan 4.420 nan 0.000 0.216 145 P C -0.056 177.283 177.300 0.065 0.000 1.154 145 P CA 1.698 64.886 63.100 0.148 0.000 0.865 145 P CB 0.277 32.165 31.700 0.313 0.000 0.789 146 K N 0.356 120.790 120.400 0.057 0.000 2.551 146 K HA 0.106 4.426 4.320 -0.000 0.000 0.204 146 K C 0.860 177.473 176.600 0.022 0.000 1.033 146 K CA 0.111 56.420 56.287 0.035 0.000 1.187 146 K CB -0.395 32.128 32.500 0.037 0.000 0.900 146 K HN 0.354 nan 8.250 nan 0.000 0.499 147 T N -2.045 112.520 114.554 0.019 0.000 2.923 147 T HA 0.412 4.762 4.350 -0.000 0.000 0.281 147 T C 0.401 175.105 174.700 0.007 0.000 0.995 147 T CA -0.871 61.236 62.100 0.012 0.000 0.985 147 T CB 1.223 70.098 68.868 0.011 0.000 1.114 147 T HN -0.101 nan 8.240 nan 0.000 0.548 148 M N 1.279 120.882 119.600 0.005 0.000 2.869 148 M HA 0.231 4.711 4.480 -0.000 0.000 0.338 148 M C 0.015 176.317 176.300 0.003 0.000 1.227 148 M CA -0.301 55.001 55.300 0.003 0.000 0.946 148 M CB 0.030 32.631 32.600 0.003 0.000 1.299 148 M HN 0.640 nan 8.290 nan 0.000 0.518 149 Q N -1.231 118.572 119.800 0.005 0.000 2.245 149 Q HA 0.519 4.859 4.340 -0.000 0.000 0.256 149 Q C -0.536 175.468 176.000 0.007 0.000 0.942 149 Q CA -0.958 54.848 55.803 0.004 0.000 0.896 149 Q CB 1.677 30.417 28.738 0.003 0.000 1.272 149 Q HN 0.029 nan 8.270 nan 0.000 0.442 150 E N 1.003 121.207 120.200 0.008 0.000 2.376 150 E HA 0.385 4.735 4.350 -0.000 0.000 0.254 150 E C -0.446 176.166 176.600 0.020 0.000 1.213 150 E CA -0.327 56.081 56.400 0.013 0.000 0.945 150 E CB 0.545 30.251 29.700 0.010 0.000 1.057 150 E HN 0.751 nan 8.360 nan 0.000 0.479 151 A N 1.413 124.255 122.820 0.037 0.000 2.322 151 A HA 0.481 4.801 4.320 -0.000 0.000 0.269 151 A C -1.994 175.619 177.584 0.049 0.000 1.094 151 A CA -1.070 51.009 52.037 0.070 0.000 0.807 151 A CB -0.473 18.609 19.000 0.135 0.000 1.047 151 A HN 0.312 nan 8.150 nan 0.000 0.487 152 P HA 0.154 nan 4.420 nan 0.000 0.271 152 P C -0.624 176.619 177.300 -0.095 0.000 1.238 152 P CA 0.032 63.020 63.100 -0.186 0.000 0.794 152 P CB 0.377 31.784 31.700 -0.488 0.000 0.959 153 K N 1.125 121.408 120.400 -0.196 0.000 2.182 153 K HA 0.417 4.737 4.320 -0.000 0.000 0.262 153 K C -0.930 175.508 176.600 -0.268 0.000 0.957 153 K CA -0.415 55.844 56.287 -0.047 0.000 0.842 153 K CB 1.131 33.623 32.500 -0.013 0.000 1.099 153 K HN 0.397 nan 8.250 nan 0.000 0.438 154 Y N 0.454 120.732 120.300 -0.037 0.000 2.468 154 Y HA 0.087 4.637 4.550 0.000 0.000 0.342 154 Y C 0.786 176.673 175.900 -0.022 0.000 1.021 154 Y CA -0.505 57.534 58.100 -0.102 0.000 1.079 154 Y CB 1.819 40.116 38.460 -0.272 0.000 1.226 154 Y HN 0.643 nan 8.280 nan 0.000 0.460 155 D N -0.112 120.386 120.400 0.164 0.000 2.123 155 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 155 D C -0.253 176.114 176.300 0.113 0.000 0.976 155 D CA 1.613 55.679 54.000 0.110 0.000 0.831 155 D CB 0.472 41.321 40.800 0.081 0.000 0.974 155 D HN 0.386 nan 8.370 nan 0.000 0.469 156 D N -0.831 119.636 120.400 0.112 0.000 2.931 156 D HA 0.016 4.656 4.640 -0.000 0.000 0.215 156 D C 0.227 176.511 176.300 -0.028 0.000 1.297 156 D CA -0.325 53.715 54.000 0.067 0.000 0.892 156 D CB 2.160 43.004 40.800 0.072 0.000 1.642 156 D HN -0.092 nan 8.370 nan 0.000 0.560 157 V N 4.935 124.740 119.914 -0.181 0.000 2.488 157 V HA -0.085 4.035 4.120 -0.000 0.000 0.246 157 V C 1.874 177.783 176.094 -0.309 0.000 1.046 157 V CA 1.290 63.243 62.300 -0.579 0.000 1.053 157 V CB -0.481 30.872 31.823 -0.784 0.000 0.679 157 V HN 0.596 nan 8.190 nan 0.000 0.458 158 F N 1.600 121.449 119.950 -0.169 0.000 2.075 158 F HA -0.085 4.441 4.527 -0.000 0.000 0.297 158 F C 2.290 178.063 175.800 -0.045 0.000 1.113 158 F CA 2.046 60.007 58.000 -0.064 0.000 1.218 158 F CB -0.754 38.205 39.000 -0.068 0.000 0.984 158 F HN 0.188 nan 8.300 nan 0.000 0.472 159 A N -0.338 122.592 122.820 0.183 0.000 1.908 159 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 159 A C 2.078 179.663 177.584 0.002 0.000 1.181 159 A CA 1.966 54.078 52.037 0.126 0.000 0.627 159 A CB -0.911 18.163 19.000 0.124 0.000 0.818 159 A HN 0.478 nan 8.150 nan 0.000 0.445 160 E N 0.028 120.183 120.200 -0.074 0.000 2.028 160 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 160 E C 1.922 178.355 176.600 -0.280 0.000 0.988 160 E CA 1.521 57.859 56.400 -0.104 0.000 0.799 160 E CB -0.612 29.059 29.700 -0.049 0.000 0.755 160 E HN 0.222 nan 8.360 nan 0.000 0.447 161 V N 1.390 120.955 119.914 -0.582 0.000 2.282 161 V HA -0.324 3.796 4.120 -0.000 0.000 0.249 161 V C 2.359 178.138 176.094 -0.525 0.000 1.057 161 V CA 2.209 64.005 62.300 -0.839 0.000 1.032 161 V CB -0.955 30.372 31.823 -0.827 0.000 0.645 161 V HN 0.379 nan 8.190 nan 0.000 0.447 162 N N 0.187 118.785 118.700 -0.169 0.000 2.069 162 N HA -0.232 4.508 4.740 -0.000 0.000 0.191 162 N C 2.053 177.714 175.510 0.252 0.000 1.031 162 N CA 1.785 54.967 53.050 0.220 0.000 0.852 162 N CB -0.306 38.274 38.487 0.156 0.000 1.018 162 N HN 0.358 nan 8.380 nan 0.000 0.423 163 R N -0.985 119.590 120.500 0.125 0.000 2.096 163 R HA -0.210 4.130 4.340 -0.000 0.000 0.235 163 R C 2.035 178.392 176.300 0.096 0.000 1.127 163 R CA 1.412 57.589 56.100 0.127 0.000 0.968 163 R CB -0.629 29.723 30.300 0.087 0.000 0.861 163 R HN 0.457 nan 8.270 nan 0.000 0.440 164 Y N 0.560 120.819 120.300 -0.068 0.000 2.128 164 Y HA -0.276 4.274 4.550 -0.000 0.000 0.284 164 Y C 1.746 177.629 175.900 -0.029 0.000 1.154 164 Y CA 1.994 60.039 58.100 -0.091 0.000 1.149 164 Y CB -0.421 37.938 38.460 -0.169 0.000 0.976 164 Y HN -0.005 nan 8.280 nan 0.000 0.505 165 F N -0.129 119.815 119.950 -0.011 0.000 2.146 165 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 165 F C 2.375 178.056 175.800 -0.198 0.000 1.096 165 F CA 1.156 59.011 58.000 -0.243 0.000 1.275 165 F CB -1.205 37.478 39.000 -0.528 0.000 1.008 165 F HN 0.062 nan 8.300 nan 0.000 0.480 166 I N 0.042 120.772 120.570 0.267 0.000 2.118 166 I HA -0.358 3.812 4.170 -0.000 0.000 0.241 166 I C 2.614 178.779 176.117 0.079 0.000 1.070 166 I CA 1.985 63.446 61.300 0.268 0.000 1.327 166 I CB -0.515 37.657 38.000 0.286 0.000 1.034 166 I HN 0.206 nan 8.210 nan 0.000 0.405 167 E N 0.409 120.605 120.200 -0.006 0.000 2.058 167 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 167 E C 2.225 178.742 176.600 -0.137 0.000 0.997 167 E CA 1.320 57.672 56.400 -0.080 0.000 0.801 167 E CB 0.063 29.686 29.700 -0.127 0.000 0.746 167 E HN 0.411 nan 8.360 nan 0.000 0.450 168 Q N 0.271 119.922 119.800 -0.248 0.000 2.119 168 Q HA -0.110 4.230 4.340 -0.000 0.000 0.201 168 Q C 2.339 178.264 176.000 -0.126 0.000 0.972 168 Q CA 1.038 56.695 55.803 -0.243 0.000 0.847 168 Q CB -0.237 28.283 28.738 -0.363 0.000 0.903 168 Q HN 0.476 nan 8.270 nan 0.000 0.433 169 I N 0.434 120.948 120.570 -0.093 0.000 2.252 169 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 169 I C 2.320 178.418 176.117 -0.033 0.000 1.102 169 I CA 0.981 62.242 61.300 -0.064 0.000 1.385 169 I CB -0.468 37.505 38.000 -0.045 0.000 1.064 169 I HN 0.049 nan 8.210 nan 0.000 0.414 170 A N 0.997 123.807 122.820 -0.017 0.000 1.883 170 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 170 A C 2.435 180.006 177.584 -0.023 0.000 1.186 170 A CA 2.100 54.132 52.037 -0.008 0.000 0.624 170 A CB -0.774 18.227 19.000 0.002 0.000 0.822 170 A HN 0.370 nan 8.150 nan 0.000 0.444 171 R N -0.660 119.816 120.500 -0.041 0.000 2.113 171 R HA -0.222 4.118 4.340 -0.000 0.000 0.244 171 R C 2.162 178.440 176.300 -0.035 0.000 1.142 171 R CA 2.317 58.391 56.100 -0.043 0.000 0.953 171 R CB -0.822 29.440 30.300 -0.064 0.000 0.860 171 R HN 0.586 nan 8.270 nan 0.000 0.438 172 C N 0.681 119.957 119.300 -0.041 0.000 2.446 172 C HA 0.002 4.462 4.460 -0.000 0.000 0.277 172 C C 2.417 177.393 174.990 -0.023 0.000 1.275 172 C CA 0.478 59.476 59.018 -0.034 0.000 1.727 172 C CB -0.720 26.995 27.740 -0.042 0.000 2.010 172 C HN 0.568 nan 8.230 nan 0.000 0.486 173 E N 0.607 120.796 120.200 -0.018 0.000 2.051 173 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 173 E C 2.290 178.885 176.600 -0.009 0.000 0.991 173 E CA 1.073 57.467 56.400 -0.009 0.000 0.799 173 E CB -0.442 29.257 29.700 -0.001 0.000 0.748 173 E HN 0.711 nan 8.360 nan 0.000 0.449 174 Q N 0.227 120.021 119.800 -0.010 0.000 2.135 174 Q HA -0.135 4.204 4.340 -0.000 0.000 0.204 174 Q C 2.142 178.135 176.000 -0.011 0.000 0.981 174 Q CA 1.328 57.125 55.803 -0.009 0.000 0.856 174 Q CB -0.247 28.485 28.738 -0.011 0.000 0.902 174 Q HN 0.193 nan 8.270 nan 0.000 0.425 175 A N 0.196 123.008 122.820 -0.015 0.000 2.172 175 A HA 0.104 4.424 4.320 -0.000 0.000 0.216 175 A C 1.537 179.114 177.584 -0.013 0.000 1.154 175 A CA 1.237 53.265 52.037 -0.015 0.000 0.701 175 A CB -0.375 18.614 19.000 -0.018 0.000 0.789 175 A HN 0.530 nan 8.150 nan 0.000 0.465 176 G N -1.525 107.268 108.800 -0.011 0.000 2.131 176 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.201 176 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.201 176 G C -0.066 174.829 174.900 -0.009 0.000 1.000 176 G CA 0.017 45.112 45.100 -0.009 0.000 0.680 176 G HN 0.446 nan 8.290 nan 0.000 0.514 177 I N 1.713 122.277 120.570 -0.011 0.000 2.307 177 I HA 0.571 4.741 4.170 -0.000 0.000 0.289 177 I C 1.024 177.136 176.117 -0.008 0.000 1.021 177 I CA -0.547 60.747 61.300 -0.010 0.000 1.224 177 I CB 1.520 39.511 38.000 -0.016 0.000 1.376 177 I HN 0.311 nan 8.210 nan 0.000 0.470 178 A N 6.314 129.133 122.820 -0.001 0.000 2.498 178 A HA 0.070 4.390 4.320 -0.000 0.000 0.239 178 A C 1.451 179.034 177.584 -0.001 0.000 1.068 178 A CA -0.121 51.918 52.037 0.003 0.000 0.766 178 A CB 0.266 19.273 19.000 0.011 0.000 1.003 178 A HN 0.890 nan 8.150 nan 0.000 0.497 179 K N 0.591 120.991 120.400 -0.001 0.000 2.360 179 K HA -0.177 4.143 4.320 -0.000 0.000 0.201 179 K C 0.908 177.502 176.600 -0.010 0.000 1.046 179 K CA 1.759 58.042 56.287 -0.008 0.000 0.940 179 K CB 0.007 32.511 32.500 0.008 0.000 0.748 179 K HN 0.759 nan 8.250 nan 0.000 0.465 180 E N 0.616 120.820 120.200 0.005 0.000 2.265 180 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 180 E C 0.782 177.389 176.600 0.012 0.000 0.996 180 E CA 1.225 57.633 56.400 0.015 0.000 0.832 180 E CB 0.101 29.825 29.700 0.040 0.000 0.756 180 E HN 0.276 nan 8.360 nan 0.000 0.491 181 K N -0.207 120.197 120.400 0.006 0.000 2.399 181 K HA 0.253 4.573 4.320 -0.000 0.000 0.204 181 K C -0.105 176.482 176.600 -0.021 0.000 1.023 181 K CA -0.122 56.171 56.287 0.010 0.000 1.127 181 K CB 0.620 33.135 32.500 0.025 0.000 0.856 181 K HN 0.015 nan 8.250 nan 0.000 0.514 182 L N 1.387 122.579 121.223 -0.053 0.000 2.360 182 L HA 0.433 4.773 4.340 -0.000 0.000 0.271 182 L C -0.389 176.410 176.870 -0.119 0.000 1.057 182 L CA -1.104 53.684 54.840 -0.087 0.000 0.803 182 L CB 0.801 42.792 42.059 -0.113 0.000 1.207 182 L HN -0.084 nan 8.230 nan 0.000 0.445 183 L N 2.551 123.694 121.223 -0.133 0.000 2.354 183 L HA 0.586 4.926 4.340 -0.000 0.000 0.269 183 L C -0.512 176.213 176.870 -0.242 0.000 1.005 183 L CA -0.126 54.615 54.840 -0.164 0.000 0.819 183 L CB 1.986 43.980 42.059 -0.108 0.000 1.311 183 L HN 0.360 nan 8.230 nan 0.000 0.423 184 L N 1.370 122.382 121.223 -0.352 0.000 2.334 184 L HA 0.670 5.010 4.340 -0.000 0.000 0.273 184 L C -1.126 175.525 176.870 -0.364 0.000 1.013 184 L CA -0.590 53.899 54.840 -0.585 0.000 0.816 184 L CB 2.010 43.349 42.059 -1.201 0.000 1.278 184 L HN 0.539 nan 8.230 nan 0.000 0.431 185 D N 2.778 123.072 120.400 -0.177 0.000 2.763 185 D HA 0.222 4.862 4.640 -0.000 0.000 0.235 185 D C -2.205 174.109 176.300 0.022 0.000 1.334 185 D CA -1.521 52.443 54.000 -0.060 0.000 0.950 185 D CB 2.878 43.653 40.800 -0.042 0.000 1.433 185 D HN 0.139 nan 8.370 nan 0.000 0.580 186 P HA 0.072 nan 4.420 nan 0.000 0.231 186 P C 0.706 177.772 177.300 -0.390 0.000 1.158 186 P CA 0.798 63.643 63.100 -0.425 0.000 0.763 186 P CB 0.104 31.325 31.700 -0.799 0.000 0.805 187 G N 0.135 108.795 108.800 -0.234 0.000 2.473 187 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.289 187 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.289 187 G C -0.440 174.509 174.900 0.082 0.000 1.084 187 G CA -0.728 44.345 45.100 -0.045 0.000 1.215 187 G HN 0.115 nan 8.290 nan 0.000 0.527 188 F N 0.403 120.457 119.950 0.173 0.000 2.543 188 F HA 0.415 4.942 4.527 0.001 0.000 0.375 188 F C 1.756 177.587 175.800 0.053 0.000 1.075 188 F CA 1.562 59.608 58.000 0.078 0.000 1.225 188 F CB 1.272 40.275 39.000 0.005 0.000 1.099 188 F HN 1.097 nan 8.300 nan 0.000 0.561 189 G N 2.853 111.746 108.800 0.155 0.000 2.179 189 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 189 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 189 G C -0.114 174.660 174.900 -0.209 0.000 0.977 189 G CA -0.493 44.565 45.100 -0.071 0.000 0.641 189 G HN 0.464 nan 8.290 nan 0.000 0.533 190 F N 1.070 121.028 119.950 0.014 0.000 2.293 190 F HA 0.534 5.061 4.527 -0.000 0.000 0.370 190 F C 1.314 177.110 175.800 -0.006 0.000 1.090 190 F CA 0.107 58.093 58.000 -0.023 0.000 1.133 190 F CB 1.438 40.384 39.000 -0.091 0.000 1.360 190 F HN 0.706 nan 8.300 nan 0.000 0.489 191 G N 1.965 110.862 108.800 0.161 0.000 2.182 191 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.248 191 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.248 191 G C -0.269 174.818 174.900 0.311 0.000 1.042 191 G CA -0.305 44.900 45.100 0.175 0.000 0.775 191 G HN 0.467 nan 8.290 nan 0.000 0.501 192 K N -0.153 120.416 120.400 0.282 0.000 2.435 192 K HA 0.663 4.983 4.320 -0.000 0.000 0.251 192 K C 0.132 176.905 176.600 0.288 0.000 0.954 192 K CA -0.738 55.791 56.287 0.404 0.000 0.820 192 K CB 1.366 34.018 32.500 0.253 0.000 1.292 192 K HN 0.322 nan 8.250 nan 0.000 0.436 193 N N 0.764 119.612 118.700 0.247 0.000 2.671 193 N HA 0.214 4.954 4.740 -0.000 0.000 0.303 193 N C 0.564 176.099 175.510 0.041 0.000 1.277 193 N CA -0.766 52.303 53.050 0.032 0.000 0.933 193 N CB -0.025 38.377 38.487 -0.141 0.000 1.190 193 N HN 0.400 nan 8.380 nan 0.000 0.600 194 L N 0.426 121.678 121.223 0.049 0.000 1.971 194 L HA -0.187 4.153 4.340 -0.000 0.000 0.215 194 L C 1.987 178.991 176.870 0.224 0.000 1.072 194 L CA 2.107 57.040 54.840 0.155 0.000 0.758 194 L CB -1.114 41.028 42.059 0.138 0.000 0.889 194 L HN 0.669 nan 8.230 nan 0.000 0.433 195 S N -1.383 114.382 115.700 0.108 0.000 2.370 195 S HA -0.258 4.212 4.470 -0.000 0.000 0.226 195 S C 1.767 176.492 174.600 0.209 0.000 1.033 195 S CA 1.644 59.930 58.200 0.143 0.000 1.011 195 S CB -0.909 62.316 63.200 0.042 0.000 0.852 195 S HN 0.686 nan 8.310 nan 0.000 0.457 196 H N 1.327 120.486 119.070 0.149 0.000 2.353 196 H HA 0.012 4.568 4.556 -0.000 0.000 0.300 196 H C 2.179 177.557 175.328 0.083 0.000 1.090 196 H CA 1.036 57.139 56.048 0.091 0.000 1.327 196 H CB -0.066 29.748 29.762 0.087 0.000 1.383 196 H HN 0.296 nan 8.280 nan 0.000 0.508 197 N N 0.512 119.343 118.700 0.218 0.000 2.084 197 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 197 N C 1.490 177.060 175.510 0.101 0.000 1.030 197 N CA 1.218 54.368 53.050 0.167 0.000 0.849 197 N CB -0.314 38.203 38.487 0.049 0.000 1.012 197 N HN 0.382 nan 8.380 nan 0.000 0.423 198 Y N 1.288 121.723 120.300 0.225 0.000 2.373 198 Y HA 0.043 4.593 4.550 -0.001 0.000 0.293 198 Y C 2.692 178.709 175.900 0.196 0.000 1.129 198 Y CA 0.554 58.764 58.100 0.182 0.000 1.226 198 Y CB -0.196 38.326 38.460 0.104 0.000 1.000 198 Y HN -0.011 nan 8.280 nan 0.000 0.549 199 S N -0.259 115.618 115.700 0.296 0.000 2.355 199 S HA -0.136 4.334 4.470 -0.000 0.000 0.222 199 S C 1.955 176.725 174.600 0.283 0.000 1.031 199 S CA 0.918 59.265 58.200 0.244 0.000 0.993 199 S CB -0.454 62.871 63.200 0.208 0.000 0.859 199 S HN 0.205 nan 8.310 nan 0.000 0.453 200 L N 1.213 122.607 121.223 0.285 0.000 2.046 200 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 200 L C 2.136 179.303 176.870 0.495 0.000 1.077 200 L CA 1.346 56.386 54.840 0.333 0.000 0.747 200 L CB -1.114 40.952 42.059 0.012 0.000 0.896 200 L HN 0.286 nan 8.230 nan 0.000 0.432 201 L N -0.382 121.168 121.223 0.545 0.000 1.994 201 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 201 L C 2.543 179.601 176.870 0.314 0.000 1.071 201 L CA 2.090 57.184 54.840 0.424 0.000 0.745 201 L CB -1.055 41.065 42.059 0.101 0.000 0.892 201 L HN 0.212 nan 8.230 nan 0.000 0.431 202 A N -0.344 122.640 122.820 0.273 0.000 1.948 202 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 202 A C 2.152 179.845 177.584 0.182 0.000 1.177 202 A CA 2.038 54.197 52.037 0.204 0.000 0.636 202 A CB -0.571 18.535 19.000 0.177 0.000 0.815 202 A HN 0.576 nan 8.150 nan 0.000 0.449 203 R N -1.078 119.556 120.500 0.223 0.000 2.515 203 R HA 0.303 4.643 4.340 -0.000 0.000 0.294 203 R C 1.158 177.655 176.300 0.328 0.000 1.021 203 R CA -0.254 55.948 56.100 0.171 0.000 1.081 203 R CB -0.119 30.187 30.300 0.011 0.000 1.263 203 R HN 0.409 nan 8.270 nan 0.000 0.557 204 L N 1.039 122.512 121.223 0.416 0.000 2.131 204 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 204 L C 2.225 179.305 176.870 0.349 0.000 1.092 204 L CA 1.628 56.788 54.840 0.534 0.000 0.759 204 L CB -0.252 42.039 42.059 0.386 0.000 0.903 204 L HN 0.245 nan 8.230 nan 0.000 0.435 205 A N -0.799 122.166 122.820 0.242 0.000 1.986 205 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 205 A C 2.121 179.860 177.584 0.258 0.000 1.171 205 A CA 1.955 54.145 52.037 0.255 0.000 0.640 205 A CB -0.578 18.567 19.000 0.242 0.000 0.811 205 A HN 0.637 nan 8.150 nan 0.000 0.451 206 E N -1.350 118.956 120.200 0.176 0.000 2.418 206 E HA -0.054 4.296 4.350 -0.000 0.000 0.197 206 E C 0.685 177.422 176.600 0.228 0.000 1.026 206 E CA 0.396 56.888 56.400 0.153 0.000 0.862 206 E CB -0.176 29.519 29.700 -0.008 0.000 0.799 206 E HN 0.768 nan 8.360 nan 0.000 0.518 207 F N -0.262 119.869 119.950 0.301 0.000 2.811 207 F HA 0.048 4.575 4.527 -0.001 0.000 0.301 207 F C 1.426 177.310 175.800 0.140 0.000 1.151 207 F CA 0.553 58.701 58.000 0.246 0.000 1.412 207 F CB -0.179 38.902 39.000 0.135 0.000 1.113 207 F HN 0.119 nan 8.300 nan 0.000 0.579 208 H N -1.909 117.349 119.070 0.315 0.000 2.563 208 H HA -0.096 4.460 4.556 -0.000 0.000 0.272 208 H C 1.855 177.250 175.328 0.113 0.000 1.005 208 H CA 0.822 56.992 56.048 0.204 0.000 1.171 208 H CB -0.180 29.697 29.762 0.191 0.000 1.351 208 H HN 0.464 nan 8.280 nan 0.000 0.602 209 H N -2.117 117.063 119.070 0.183 0.000 2.547 209 H HA -0.047 4.509 4.556 -0.000 0.000 0.272 209 H C 1.129 176.408 175.328 -0.082 0.000 0.989 209 H CA 0.666 56.714 56.048 -0.000 0.000 1.214 209 H CB -0.560 29.135 29.762 -0.111 0.000 1.389 209 H HN 0.224 nan 8.280 nan 0.000 0.577 210 F N 0.749 120.481 119.950 -0.363 0.000 2.661 210 F HA 0.063 4.590 4.527 -0.001 0.000 0.298 210 F C 0.494 176.242 175.800 -0.086 0.000 1.137 210 F CA 0.550 58.408 58.000 -0.236 0.000 1.454 210 F CB -0.516 38.317 39.000 -0.280 0.000 1.103 210 F HN 0.143 nan 8.300 nan 0.000 0.577 211 N N 0.675 119.450 118.700 0.125 0.000 2.716 211 N HA -0.217 4.523 4.740 -0.000 0.000 0.250 211 N C -0.898 174.632 175.510 0.034 0.000 1.033 211 N CA 0.381 53.482 53.050 0.085 0.000 0.727 211 N CB -1.150 37.371 38.487 0.056 0.000 0.950 211 N HN 0.202 nan 8.380 nan 0.000 0.541 212 L N -0.665 120.573 121.223 0.025 0.000 2.322 212 L HA 0.658 4.998 4.340 -0.000 0.000 0.269 212 L C -1.908 174.875 176.870 -0.146 0.000 1.012 212 L CA -2.163 52.626 54.840 -0.084 0.000 0.815 212 L CB 1.290 43.268 42.059 -0.135 0.000 1.295 212 L HN -0.167 nan 8.230 nan 0.000 0.438 213 P HA 0.134 nan 4.420 nan 0.000 0.268 213 P C -1.149 176.092 177.300 -0.098 0.000 1.205 213 P CA 0.014 62.894 63.100 -0.366 0.000 0.771 213 P CB 0.407 31.908 31.700 -0.331 0.000 0.858 214 L N 3.440 124.780 121.223 0.196 0.000 2.272 214 L HA 0.457 4.797 4.340 -0.000 0.000 0.289 214 L C 0.108 177.026 176.870 0.079 0.000 1.032 214 L CA -0.669 54.227 54.840 0.094 0.000 0.810 214 L CB 0.958 43.090 42.059 0.123 0.000 1.205 214 L HN 0.295 nan 8.230 nan 0.000 0.422 215 L N 4.498 125.720 121.223 -0.002 0.000 2.317 215 L HA 0.690 5.030 4.340 -0.000 0.000 0.281 215 L C -0.995 175.901 176.870 0.043 0.000 1.024 215 L CA -0.488 54.363 54.840 0.017 0.000 0.810 215 L CB 2.136 44.189 42.059 -0.011 0.000 1.240 215 L HN 0.390 nan 8.230 nan 0.000 0.427 216 V N 4.164 124.123 119.914 0.075 0.000 2.638 216 V HA 0.804 4.924 4.120 -0.000 0.000 0.306 216 V C -0.184 175.981 176.094 0.118 0.000 1.052 216 V CA -0.102 62.286 62.300 0.148 0.000 0.885 216 V CB 1.904 33.822 31.823 0.157 0.000 0.999 216 V HN 0.840 nan 8.190 nan 0.000 0.424 217 G N 5.295 114.205 108.800 0.183 0.000 2.744 217 G HA2 0.548 4.508 3.960 -0.000 0.000 0.309 217 G HA3 0.548 4.508 3.960 -0.000 0.000 0.309 217 G C -0.311 174.665 174.900 0.127 0.000 1.328 217 G CA -0.356 44.820 45.100 0.127 0.000 1.034 217 G HN 0.723 nan 8.290 nan 0.000 0.518 218 M N 1.170 120.775 119.600 0.008 0.000 2.300 218 M HA 0.202 4.682 4.480 -0.000 0.000 0.313 218 M C 1.287 177.577 176.300 -0.016 0.000 0.988 218 M CA -0.163 55.097 55.300 -0.065 0.000 1.012 218 M CB 1.083 33.521 32.600 -0.269 0.000 1.586 218 M HN 0.444 nan 8.290 nan 0.000 0.562 219 S N 1.537 117.257 115.700 0.032 0.000 2.596 219 S HA 0.054 4.524 4.470 -0.000 0.000 0.298 219 S C 0.817 175.526 174.600 0.182 0.000 1.255 219 S CA 0.676 58.949 58.200 0.121 0.000 1.083 219 S CB -0.029 63.255 63.200 0.140 0.000 0.837 219 S HN 0.560 nan 8.310 nan 0.000 0.499 220 R N 1.136 121.698 120.500 0.103 0.000 3.847 220 R HA -0.192 4.148 4.340 -0.000 0.000 0.304 220 R C -0.050 176.265 176.300 0.026 0.000 1.203 220 R CA 1.152 57.276 56.100 0.041 0.000 0.835 220 R CB -1.596 28.684 30.300 -0.032 0.000 1.253 220 R HN 0.590 nan 8.270 nan 0.000 0.516 221 K N -0.215 120.202 120.400 0.027 0.000 2.118 221 K HA 0.171 4.491 4.320 -0.000 0.000 0.240 221 K C 1.300 177.900 176.600 -0.000 0.000 1.035 221 K CA 0.268 56.555 56.287 0.000 0.000 0.899 221 K CB 0.486 32.979 32.500 -0.013 0.000 1.085 221 K HN 0.036 nan 8.250 nan 0.000 0.498 222 S N 0.636 116.330 115.700 -0.009 0.000 2.447 222 S HA -0.181 4.289 4.470 -0.000 0.000 0.233 222 S C 1.859 176.483 174.600 0.039 0.000 1.006 222 S CA 1.273 59.477 58.200 0.007 0.000 0.957 222 S CB -0.399 62.797 63.200 -0.006 0.000 0.773 222 S HN 0.659 nan 8.310 nan 0.000 0.507 223 M N 0.214 119.835 119.600 0.036 0.000 2.296 223 M HA 0.096 4.576 4.480 -0.000 0.000 0.265 223 M C 1.720 178.135 176.300 0.191 0.000 1.064 223 M CA 1.487 56.839 55.300 0.087 0.000 1.109 223 M CB -0.753 31.787 32.600 -0.101 0.000 1.396 223 M HN 0.190 nan 8.290 nan 0.000 0.430 224 I N 1.088 121.721 120.570 0.105 0.000 2.512 224 I HA 0.097 4.267 4.170 -0.000 0.000 0.247 224 I C 2.850 179.006 176.117 0.064 0.000 1.094 224 I CA 0.975 62.336 61.300 0.102 0.000 1.427 224 I CB -0.923 37.111 38.000 0.056 0.000 1.149 224 I HN 0.377 nan 8.210 nan 0.000 0.438 225 G N 0.583 109.407 108.800 0.040 0.000 2.553 225 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 225 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 225 G C 1.560 176.475 174.900 0.026 0.000 1.195 225 G CA 0.928 46.042 45.100 0.023 0.000 0.779 225 G HN 0.410 nan 8.290 nan 0.000 0.577 226 Q N -0.354 119.468 119.800 0.037 0.000 2.119 226 Q HA 0.126 4.466 4.340 -0.000 0.000 0.201 226 Q C 2.599 178.617 176.000 0.029 0.000 0.972 226 Q CA 0.643 56.465 55.803 0.032 0.000 0.847 226 Q CB -0.272 28.491 28.738 0.041 0.000 0.903 226 Q HN 0.430 nan 8.270 nan 0.000 0.433 227 L N 0.413 121.664 121.223 0.047 0.000 1.994 227 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 227 L C 1.932 178.799 176.870 -0.005 0.000 1.071 227 L CA 1.474 56.321 54.840 0.011 0.000 0.745 227 L CB -0.054 42.011 42.059 0.009 0.000 0.892 227 L HN 0.302 nan 8.230 nan 0.000 0.431 228 L N -1.355 119.872 121.223 0.007 0.000 2.477 228 L HA 0.039 4.379 4.340 -0.000 0.000 0.220 228 L C 0.710 177.579 176.870 -0.002 0.000 1.106 228 L CA 0.095 54.933 54.840 -0.002 0.000 0.851 228 L CB -0.128 41.932 42.059 0.002 0.000 0.994 228 L HN 0.376 nan 8.230 nan 0.000 0.462 229 N N 0.766 119.468 118.700 0.002 0.000 2.783 229 N HA -0.134 4.606 4.740 -0.000 0.000 0.247 229 N C -0.399 175.110 175.510 -0.001 0.000 1.089 229 N CA 0.656 53.706 53.050 0.001 0.000 0.690 229 N CB -0.766 37.719 38.487 -0.003 0.000 0.991 229 N HN 0.245 nan 8.380 nan 0.000 0.552 230 V N -2.943 116.971 119.914 -0.000 0.000 3.177 230 V HA 0.972 5.092 4.120 -0.000 0.000 0.319 230 V C 1.108 177.198 176.094 -0.005 0.000 1.125 230 V CA -0.169 62.129 62.300 -0.004 0.000 1.029 230 V CB 1.678 33.498 31.823 -0.004 0.000 1.119 230 V HN 0.069 nan 8.190 nan 0.000 0.452 231 G N -0.605 108.189 108.800 -0.009 0.000 2.528 231 G HA2 0.537 4.497 3.960 -0.000 0.000 0.289 231 G HA3 0.537 4.497 3.960 -0.000 0.000 0.289 231 G C -1.837 173.052 174.900 -0.019 0.000 1.192 231 G CA -1.344 43.748 45.100 -0.013 0.000 0.921 231 G HN 0.664 nan 8.290 nan 0.000 0.512 232 P HA -0.153 nan 4.420 nan 0.000 0.221 232 P C 1.836 179.105 177.300 -0.051 0.000 1.141 232 P CA 1.897 64.972 63.100 -0.042 0.000 0.794 232 P CB 0.239 31.909 31.700 -0.050 0.000 0.764 233 S N -1.508 114.169 115.700 -0.038 0.000 2.470 233 S HA 0.035 4.505 4.470 -0.000 0.000 0.222 233 S C 1.359 175.944 174.600 -0.024 0.000 1.024 233 S CA 0.250 58.429 58.200 -0.035 0.000 0.931 233 S CB -0.596 62.587 63.200 -0.027 0.000 0.791 233 S HN 0.211 nan 8.310 nan 0.000 0.513 234 E N 0.800 120.989 120.200 -0.019 0.000 2.419 234 E HA 0.235 4.585 4.350 -0.000 0.000 0.190 234 E C 0.830 177.426 176.600 -0.007 0.000 1.040 234 E CA -0.199 56.194 56.400 -0.012 0.000 0.900 234 E CB 0.168 29.861 29.700 -0.010 0.000 1.054 234 E HN 0.432 nan 8.360 nan 0.000 0.462 235 R N 0.213 120.708 120.500 -0.008 0.000 2.427 235 R HA 0.114 4.454 4.340 -0.000 0.000 0.262 235 R C 1.565 177.869 176.300 0.007 0.000 0.943 235 R CA -0.158 55.942 56.100 0.001 0.000 1.081 235 R CB 0.194 30.494 30.300 0.000 0.000 1.166 235 R HN 0.090 nan 8.270 nan 0.000 0.534 236 L N 0.387 121.614 121.223 0.006 0.000 1.994 236 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 236 L C 1.769 178.645 176.870 0.010 0.000 1.071 236 L CA 1.957 56.804 54.840 0.013 0.000 0.745 236 L CB -0.423 41.642 42.059 0.011 0.000 0.892 236 L HN 0.013 nan 8.230 nan 0.000 0.431 237 S N -0.195 115.508 115.700 0.005 0.000 2.383 237 S HA -0.136 4.334 4.470 -0.000 0.000 0.229 237 S C 1.848 176.450 174.600 0.005 0.000 1.030 237 S CA 1.182 59.384 58.200 0.002 0.000 1.002 237 S CB -0.998 62.202 63.200 -0.001 0.000 0.829 237 S HN 0.717 nan 8.310 nan 0.000 0.467 238 G N 0.710 109.516 108.800 0.009 0.000 2.403 238 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.216 238 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.216 238 G C 1.516 176.426 174.900 0.016 0.000 1.154 238 G CA 0.800 45.911 45.100 0.018 0.000 0.784 238 G HN 0.518 nan 8.290 nan 0.000 0.538 239 S N 0.424 116.132 115.700 0.013 0.000 2.402 239 S HA 0.043 4.513 4.470 -0.000 0.000 0.229 239 S C 2.255 176.853 174.600 -0.003 0.000 1.021 239 S CA 0.507 58.712 58.200 0.007 0.000 0.974 239 S CB -0.154 63.064 63.200 0.030 0.000 0.800 239 S HN 0.293 nan 8.310 nan 0.000 0.484 240 L N 1.010 122.234 121.223 0.001 0.000 2.072 240 L HA -0.064 4.276 4.340 -0.000 0.000 0.205 240 L C 2.824 179.686 176.870 -0.014 0.000 1.079 240 L CA 1.110 55.946 54.840 -0.006 0.000 0.752 240 L CB -0.753 41.303 42.059 -0.004 0.000 0.906 240 L HN 0.317 nan 8.230 nan 0.000 0.436 241 A N -0.711 122.104 122.820 -0.009 0.000 1.940 241 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 241 A C 2.381 179.957 177.584 -0.013 0.000 1.176 241 A CA 1.943 53.975 52.037 -0.008 0.000 0.631 241 A CB -1.162 17.841 19.000 0.005 0.000 0.814 241 A HN 0.541 nan 8.150 nan 0.000 0.446 242 C N -1.258 118.027 119.300 -0.025 0.000 2.435 242 C HA 0.134 4.594 4.460 -0.000 0.000 0.279 242 C C 3.272 178.214 174.990 -0.081 0.000 1.321 242 C CA 0.632 59.606 59.018 -0.073 0.000 1.752 242 C CB -1.257 26.404 27.740 -0.131 0.000 1.959 242 C HN 0.705 nan 8.230 nan 0.000 0.500 243 A N 0.223 123.010 122.820 -0.054 0.000 1.872 243 A HA -0.040 4.280 4.320 -0.000 0.000 0.214 243 A C 2.261 179.826 177.584 -0.032 0.000 1.187 243 A CA 1.863 53.875 52.037 -0.041 0.000 0.614 243 A CB -0.677 18.307 19.000 -0.027 0.000 0.826 243 A HN 0.329 nan 8.150 nan 0.000 0.442 244 V N 0.466 120.361 119.914 -0.032 0.000 2.295 244 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 244 V C 2.429 178.498 176.094 -0.042 0.000 1.049 244 V CA 2.092 64.368 62.300 -0.039 0.000 1.024 244 V CB -0.842 30.954 31.823 -0.044 0.000 0.648 244 V HN 0.566 nan 8.190 nan 0.000 0.447 245 I N 0.640 121.191 120.570 -0.032 0.000 2.087 245 I HA -0.344 3.826 4.170 -0.000 0.000 0.240 245 I C 2.712 178.837 176.117 0.014 0.000 1.054 245 I CA 1.973 63.267 61.300 -0.011 0.000 1.311 245 I CB -0.706 37.300 38.000 0.010 0.000 1.024 245 I HN 0.309 nan 8.210 nan 0.000 0.402 246 A N 0.450 123.272 122.820 0.004 0.000 1.883 246 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 246 A C 2.469 180.075 177.584 0.036 0.000 1.186 246 A CA 2.088 54.143 52.037 0.030 0.000 0.624 246 A CB -0.950 18.047 19.000 -0.004 0.000 0.822 246 A HN 0.479 nan 8.150 nan 0.000 0.444 247 A N -1.516 121.310 122.820 0.010 0.000 2.014 247 A HA 0.046 4.366 4.320 -0.000 0.000 0.218 247 A C 2.081 179.683 177.584 0.029 0.000 1.163 247 A CA 1.450 53.491 52.037 0.007 0.000 0.652 247 A CB -0.414 18.581 19.000 -0.008 0.000 0.808 247 A HN 0.413 nan 8.150 nan 0.000 0.449 248 M N -0.247 119.364 119.600 0.017 0.000 2.213 248 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 248 M C 1.514 177.916 176.300 0.169 0.000 1.062 248 M CA 1.355 56.672 55.300 0.029 0.000 1.105 248 M CB -1.057 31.466 32.600 -0.129 0.000 1.385 248 M HN 0.518 nan 8.290 nan 0.000 0.417 249 Q N -0.708 119.185 119.800 0.156 0.000 2.247 249 Q HA 0.242 4.582 4.340 -0.000 0.000 0.205 249 Q C 0.918 177.092 176.000 0.289 0.000 0.896 249 Q CA 0.317 56.258 55.803 0.229 0.000 0.950 249 Q CB 0.156 29.021 28.738 0.211 0.000 1.054 249 Q HN 0.711 nan 8.270 nan 0.000 0.482 250 G N 0.656 109.561 108.800 0.175 0.000 2.143 250 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.249 250 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.249 250 G C 0.317 175.190 174.900 -0.045 0.000 0.981 250 G CA -0.051 45.107 45.100 0.097 0.000 0.665 250 G HN 0.561 nan 8.290 nan 0.000 0.528 251 A N -0.653 122.155 122.820 -0.020 0.000 2.531 251 A HA 0.536 4.856 4.320 -0.000 0.000 0.236 251 A C 0.980 178.408 177.584 -0.260 0.000 1.062 251 A CA 1.420 53.415 52.037 -0.069 0.000 0.760 251 A CB 0.140 19.153 19.000 0.021 0.000 0.995 251 A HN 0.629 nan 8.150 nan 0.000 0.501 252 H N 0.984 120.088 119.070 0.056 0.000 2.451 252 H HA 0.340 4.897 4.556 0.001 0.000 0.294 252 H C -0.104 175.222 175.328 -0.003 0.000 1.028 252 H CA 1.087 57.142 56.048 0.011 0.000 1.349 252 H CB 0.179 29.921 29.762 -0.032 0.000 1.444 252 H HN 0.537 nan 8.280 nan 0.000 0.538 253 I N 1.570 122.188 120.570 0.080 0.000 2.533 253 I HA 0.230 4.400 4.170 -0.000 0.000 0.290 253 I C -1.128 175.010 176.117 0.035 0.000 1.056 253 I CA -0.783 60.546 61.300 0.048 0.000 1.057 253 I CB 3.028 41.039 38.000 0.019 0.000 1.240 253 I HN -0.029 nan 8.210 nan 0.000 0.423 254 I N 5.317 125.901 120.570 0.024 0.000 2.382 254 I HA 0.360 4.530 4.170 -0.000 0.000 0.285 254 I C 0.018 176.135 176.117 -0.000 0.000 1.007 254 I CA -0.485 60.822 61.300 0.011 0.000 1.142 254 I CB 1.414 39.413 38.000 -0.001 0.000 1.289 254 I HN 0.636 nan 8.210 nan 0.000 0.453 255 R N 6.603 127.100 120.500 -0.005 0.000 2.220 255 R HA 0.533 4.873 4.340 -0.000 0.000 0.340 255 R C -0.783 175.470 176.300 -0.079 0.000 1.076 255 R CA -0.212 55.868 56.100 -0.033 0.000 0.920 255 R CB 0.526 30.815 30.300 -0.019 0.000 1.062 255 R HN 0.589 nan 8.270 nan 0.000 0.469 256 V N 1.161 121.017 119.914 -0.097 0.000 3.046 256 V HA 0.418 4.538 4.120 -0.000 0.000 0.316 256 V C 0.068 176.055 176.094 -0.178 0.000 1.104 256 V CA -0.716 61.513 62.300 -0.118 0.000 1.006 256 V CB 1.950 33.758 31.823 -0.025 0.000 1.058 256 V HN 0.819 nan 8.190 nan 0.000 0.440 257 H N -0.752 118.335 119.070 0.030 0.000 2.486 257 H HA 0.283 4.838 4.556 -0.000 0.000 0.287 257 H C 0.092 175.448 175.328 0.046 0.000 1.010 257 H CA 1.073 57.150 56.048 0.048 0.000 1.324 257 H CB 0.399 30.191 29.762 0.050 0.000 1.446 257 H HN 0.679 nan 8.280 nan 0.000 0.537 258 D N 1.480 121.972 120.400 0.153 0.000 2.638 258 D HA 0.057 4.697 4.640 -0.000 0.000 0.245 258 D C 0.963 177.294 176.300 0.052 0.000 1.176 258 D CA 0.037 54.095 54.000 0.096 0.000 0.996 258 D CB 1.352 42.199 40.800 0.078 0.000 1.012 258 D HN 0.104 nan 8.370 nan 0.000 0.515 259 V N 1.457 121.396 119.914 0.041 0.000 2.282 259 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 259 V C 2.610 178.707 176.094 0.005 0.000 1.057 259 V CA 1.718 64.024 62.300 0.009 0.000 1.032 259 V CB -0.308 31.508 31.823 -0.011 0.000 0.645 259 V HN 0.412 nan 8.190 nan 0.000 0.447 260 K N -0.060 120.347 120.400 0.012 0.000 2.009 260 K HA -0.267 4.053 4.320 -0.000 0.000 0.210 260 K C 2.130 178.731 176.600 0.003 0.000 1.049 260 K CA 2.222 58.512 56.287 0.005 0.000 0.929 260 K CB -0.083 32.423 32.500 0.011 0.000 0.714 260 K HN 0.517 nan 8.250 nan 0.000 0.440 261 E N -0.264 119.941 120.200 0.009 0.000 2.072 261 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 261 E C 1.959 178.559 176.600 0.000 0.000 0.982 261 E CA 1.731 58.134 56.400 0.004 0.000 0.803 261 E CB -0.286 29.419 29.700 0.009 0.000 0.755 261 E HN 0.331 nan 8.360 nan 0.000 0.453 262 T N 0.521 115.076 114.554 0.003 0.000 2.684 262 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 262 T C 2.065 176.758 174.700 -0.011 0.000 1.036 262 T CA 1.308 63.405 62.100 -0.004 0.000 1.148 262 T CB -0.507 68.359 68.868 -0.003 0.000 0.863 262 T HN -0.038 nan 8.240 nan 0.000 0.436 263 V N 1.339 121.244 119.914 -0.014 0.000 2.324 263 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 263 V C 2.592 178.672 176.094 -0.023 0.000 1.060 263 V CA 2.008 64.294 62.300 -0.023 0.000 1.042 263 V CB -0.606 31.201 31.823 -0.027 0.000 0.650 263 V HN 0.534 nan 8.190 nan 0.000 0.450 264 E N -0.301 119.888 120.200 -0.018 0.000 2.085 264 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 264 E C 2.240 178.830 176.600 -0.018 0.000 0.994 264 E CA 1.442 57.832 56.400 -0.018 0.000 0.801 264 E CB -0.276 29.417 29.700 -0.013 0.000 0.743 264 E HN 0.608 nan 8.360 nan 0.000 0.453 265 A N 0.483 123.294 122.820 -0.016 0.000 1.898 265 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 265 A C 2.068 179.640 177.584 -0.020 0.000 1.181 265 A CA 1.421 53.447 52.037 -0.018 0.000 0.620 265 A CB -0.355 18.635 19.000 -0.017 0.000 0.819 265 A HN 0.240 nan 8.150 nan 0.000 0.442 266 M N -1.017 118.572 119.600 -0.019 0.000 2.279 266 M HA -0.072 4.408 4.480 -0.000 0.000 0.264 266 M C 2.011 178.300 176.300 -0.017 0.000 1.062 266 M CA 1.328 56.619 55.300 -0.016 0.000 1.099 266 M CB -1.174 31.418 32.600 -0.014 0.000 1.394 266 M HN 0.348 nan 8.290 nan 0.000 0.426 267 R N -0.260 120.226 120.500 -0.024 0.000 2.090 267 R HA 0.007 4.347 4.340 -0.000 0.000 0.228 267 R C 2.122 178.409 176.300 -0.023 0.000 1.110 267 R CA 0.903 56.986 56.100 -0.030 0.000 0.973 267 R CB -0.622 29.658 30.300 -0.033 0.000 0.869 267 R HN 0.204 nan 8.270 nan 0.000 0.440 268 V N -0.539 119.363 119.914 -0.020 0.000 2.453 268 V HA -0.159 3.961 4.120 -0.000 0.000 0.247 268 V C 2.116 178.201 176.094 -0.015 0.000 1.048 268 V CA 1.389 63.678 62.300 -0.018 0.000 1.049 268 V CB -0.189 31.622 31.823 -0.021 0.000 0.672 268 V HN 0.094 nan 8.190 nan 0.000 0.457 269 V N -0.249 119.655 119.914 -0.017 0.000 2.295 269 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 269 V C 2.443 178.543 176.094 0.011 0.000 1.049 269 V CA 2.184 64.477 62.300 -0.012 0.000 1.024 269 V CB -0.532 31.282 31.823 -0.016 0.000 0.648 269 V HN 0.533 nan 8.190 nan 0.000 0.447 270 E N 0.261 120.465 120.200 0.007 0.000 2.033 270 E HA -0.264 4.086 4.350 -0.000 0.000 0.199 270 E C 2.279 178.886 176.600 0.011 0.000 1.011 270 E CA 1.874 58.280 56.400 0.010 0.000 0.815 270 E CB -0.627 29.064 29.700 -0.015 0.000 0.755 270 E HN 0.544 nan 8.360 nan 0.000 0.451 271 A N -0.249 122.571 122.820 0.001 0.000 1.903 271 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 271 A C 2.435 180.032 177.584 0.022 0.000 1.191 271 A CA 2.554 54.593 52.037 0.004 0.000 0.638 271 A CB -1.217 17.782 19.000 -0.003 0.000 0.823 271 A HN 0.347 nan 8.150 nan 0.000 0.451 272 T N 0.146 114.719 114.554 0.031 0.000 2.770 272 T HA -0.007 4.342 4.350 -0.000 0.000 0.263 272 T C 1.820 176.586 174.700 0.110 0.000 1.039 272 T CA 1.407 63.546 62.100 0.065 0.000 1.142 272 T CB -0.348 68.546 68.868 0.045 0.000 0.868 272 T HN 0.371 nan 8.240 nan 0.000 0.435 273 L N 0.984 122.275 121.223 0.113 0.000 2.141 273 L HA -0.046 4.293 4.340 -0.000 0.000 0.209 273 L C 2.772 179.683 176.870 0.068 0.000 1.094 273 L CA 0.770 55.688 54.840 0.130 0.000 0.763 273 L CB -0.614 41.511 42.059 0.111 0.000 0.908 273 L HN 0.230 nan 8.230 nan 0.000 0.437 274 S N 0.315 116.042 115.700 0.045 0.000 2.399 274 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 274 S C 2.040 176.653 174.600 0.022 0.000 1.022 274 S CA 1.250 59.465 58.200 0.025 0.000 0.983 274 S CB -0.188 63.020 63.200 0.013 0.000 0.803 274 S HN 0.511 nan 8.310 nan 0.000 0.480 275 A N 0.430 123.268 122.820 0.031 0.000 2.218 275 A HA 0.201 4.521 4.320 -0.000 0.000 0.209 275 A C 1.023 178.618 177.584 0.019 0.000 1.168 275 A CA 0.270 52.321 52.037 0.023 0.000 0.804 275 A CB -0.075 18.942 19.000 0.029 0.000 0.834 275 A HN 0.247 nan 8.150 nan 0.000 0.482 276 K N 0.935 121.349 120.400 0.023 0.000 2.284 276 K HA 0.319 4.639 4.320 -0.000 0.000 0.287 276 K C 0.573 177.145 176.600 -0.047 0.000 1.081 276 K CA -0.034 56.242 56.287 -0.019 0.000 0.910 276 K CB 0.506 32.994 32.500 -0.020 0.000 1.088 276 K HN 0.230 nan 8.250 nan 0.000 0.478 277 E N 2.167 122.334 120.200 -0.055 0.000 2.149 277 E HA -0.309 4.041 4.350 -0.000 0.000 0.215 277 E C 0.615 177.182 176.600 -0.055 0.000 1.055 277 E CA 2.440 58.811 56.400 -0.050 0.000 0.870 277 E CB -0.084 29.585 29.700 -0.052 0.000 0.764 277 E HN 0.816 nan 8.360 nan 0.000 0.463 278 N N -0.551 118.100 118.700 -0.082 0.000 2.251 278 N HA 0.032 4.772 4.740 -0.000 0.000 0.217 278 N C -0.504 174.970 175.510 -0.061 0.000 1.124 278 N CA 0.118 53.128 53.050 -0.067 0.000 0.843 278 N CB 0.644 39.085 38.487 -0.076 0.000 1.024 278 N HN -0.133 nan 8.380 nan 0.000 0.501 279 K N -0.093 120.276 120.400 -0.052 0.000 2.975 279 K HA -0.246 4.074 4.320 -0.000 0.000 0.257 279 K C -0.509 176.094 176.600 0.005 0.000 1.005 279 K CA 0.718 56.998 56.287 -0.012 0.000 0.738 279 K CB -1.368 31.133 32.500 0.001 0.000 1.236 279 K HN 0.663 nan 8.250 nan 0.000 0.483 280 R N -0.537 119.944 120.500 -0.032 0.000 2.664 280 R HA 0.356 4.695 4.340 -0.000 0.000 0.266 280 R C -1.436 174.865 176.300 0.001 0.000 1.046 280 R CA -0.748 55.389 56.100 0.061 0.000 0.885 280 R CB 0.982 31.297 30.300 0.026 0.000 1.254 280 R HN -0.016 nan 8.270 nan 0.000 0.465 281 Y N 0.862 121.192 120.300 0.049 0.000 2.446 281 Y HA 0.493 5.042 4.550 -0.002 0.000 0.338 281 Y C 0.228 176.167 175.900 0.065 0.000 1.055 281 Y CA -0.388 57.740 58.100 0.047 0.000 1.101 281 Y CB 2.086 40.571 38.460 0.042 0.000 1.221 281 Y HN 0.523 nan 8.280 nan 0.000 0.460 282 E N 0.000 120.298 120.200 0.163 0.000 2.725 282 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 282 E CA 0.000 56.472 56.400 0.121 0.000 0.976 282 E CB 0.000 29.746 29.700 0.076 0.000 0.812 282 E HN 0.000 nan 8.360 nan 0.000 0.440