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 2pz0_1_B DATA FIRST_RESID 10 DATA SEQUENCE MKTLVIAHRG DSKNVPENTI AAFKRAMELG ADGIELDVQL TKDGHLVVIH DATA SEQUENCE DETVDRTTNG EGFVKDFTLE EIKKLDAGIK FGEKFAGERI PTLYEVFELI DATA SEQUENCE GDKDFLVNIE IKSGIVLYPG IEEKLIKAIK EYNFEERVII SSFNHYSLRD DATA SEQUENCE VKKMAPHLKI GLLYQCGLVE PWHMALRMEA YSLHPFYFNI IPELVEGCKK DATA SEQUENCE NGVKLFPWTV DRKEDMERMI KAGVDGIITD DPETLINLVR KGG 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 10 M HA 0.000 nan 4.480 nan 0.000 0.227 10 M C 0.000 176.285 176.300 -0.026 0.000 1.140 10 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 10 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 11 K N 1.242 121.631 120.400 -0.017 0.000 2.382 11 K HA 0.299 4.633 4.320 0.023 0.000 0.275 11 K C -0.358 176.224 176.600 -0.031 0.000 1.009 11 K CA 0.138 56.413 56.287 -0.019 0.000 0.970 11 K CB 0.606 33.102 32.500 -0.006 0.000 0.934 11 K HN 0.505 nan 8.250 nan 0.000 0.479 12 T N 3.310 117.838 114.554 -0.043 0.000 2.919 12 T HA 0.131 4.495 4.350 0.023 0.000 0.302 12 T C 0.543 175.219 174.700 -0.039 0.000 1.031 12 T CA -0.444 61.615 62.100 -0.068 0.000 1.127 12 T CB 0.303 69.124 68.868 -0.079 0.000 0.952 12 T HN 0.274 nan 8.240 nan 0.000 0.540 13 L N 2.852 124.050 121.223 -0.041 0.000 2.380 13 L HA 0.303 4.657 4.340 0.023 0.000 0.273 13 L C 0.008 176.898 176.870 0.033 0.000 1.138 13 L CA -0.719 54.134 54.840 0.021 0.000 0.832 13 L CB 0.592 42.708 42.059 0.094 0.000 1.124 13 L HN 0.341 nan 8.230 nan 0.000 0.454 14 V N 5.064 125.003 119.914 0.041 0.000 2.348 14 V HA 0.284 4.418 4.120 0.023 0.000 0.270 14 V C 0.200 176.326 176.094 0.052 0.000 1.037 14 V CA -0.349 61.980 62.300 0.048 0.000 0.872 14 V CB 1.263 33.117 31.823 0.050 0.000 1.002 14 V HN 0.388 nan 8.190 nan 0.000 0.464 15 I N 4.607 125.222 120.570 0.075 0.000 2.354 15 I HA 0.467 4.651 4.170 0.023 0.000 0.286 15 I C 0.654 176.831 176.117 0.101 0.000 1.007 15 I CA -0.617 60.719 61.300 0.060 0.000 1.167 15 I CB 1.391 39.451 38.000 0.100 0.000 1.320 15 I HN 0.623 nan 8.210 nan 0.000 0.458 16 A N 6.405 129.290 122.820 0.108 0.000 2.395 16 A HA 0.092 4.426 4.320 0.023 0.000 0.286 16 A C 0.351 178.050 177.584 0.190 0.000 1.193 16 A CA -0.213 51.917 52.037 0.156 0.000 0.852 16 A CB -0.460 18.649 19.000 0.182 0.000 1.118 16 A HN 0.767 nan 8.150 nan 0.000 0.524 17 H N 3.323 122.445 119.070 0.086 0.000 3.145 17 H HA 0.076 4.645 4.556 0.022 0.000 0.263 17 H C 0.244 175.616 175.328 0.074 0.000 1.057 17 H CA 0.469 56.566 56.048 0.081 0.000 1.477 17 H CB -0.122 29.687 29.762 0.078 0.000 1.529 17 H HN 0.901 nan 8.280 nan 0.000 0.508 18 R N 2.701 123.130 120.500 -0.119 0.000 3.651 18 R HA -0.235 4.118 4.340 0.023 0.000 0.292 18 R C 0.841 177.142 176.300 0.002 0.000 1.161 18 R CA 0.493 56.561 56.100 -0.054 0.000 0.787 18 R CB -1.871 28.250 30.300 -0.299 0.000 1.249 18 R HN 1.114 nan 8.270 nan 0.000 0.476 19 G N 0.639 109.581 108.800 0.238 0.000 2.568 19 G HA2 -0.320 3.653 3.960 0.023 0.000 0.222 19 G HA3 -0.320 3.653 3.960 0.023 0.000 0.222 19 G C -0.797 174.138 174.900 0.059 0.000 1.321 19 G CA 0.132 45.356 45.100 0.206 0.000 0.893 19 G HN 0.310 nan 8.290 nan 0.000 0.569 20 D N 0.756 121.155 120.400 -0.002 0.000 2.619 20 D HA 0.445 5.098 4.640 0.023 0.000 0.224 20 D C 1.999 178.234 176.300 -0.108 0.000 1.133 20 D CA 0.907 54.898 54.000 -0.016 0.000 1.017 20 D CB -0.271 40.527 40.800 -0.003 0.000 1.077 20 D HN 0.777 nan 8.370 nan 0.000 0.503 21 S N 1.934 117.569 115.700 -0.109 0.000 2.474 21 S HA -0.183 4.301 4.470 0.023 0.000 0.235 21 S C 1.772 176.288 174.600 -0.140 0.000 0.997 21 S CA 0.501 58.588 58.200 -0.188 0.000 0.949 21 S CB -0.076 63.032 63.200 -0.152 0.000 0.766 21 S HN 0.443 nan 8.310 nan 0.000 0.517 22 K N 1.695 122.060 120.400 -0.058 0.000 2.103 22 K HA 0.002 4.335 4.320 0.023 0.000 0.204 22 K C 1.186 177.768 176.600 -0.031 0.000 1.052 22 K CA 1.569 57.844 56.287 -0.020 0.000 0.945 22 K CB -0.175 32.331 32.500 0.011 0.000 0.722 22 K HN 0.567 nan 8.250 nan 0.000 0.443 23 N N -0.845 117.822 118.700 -0.056 0.000 2.250 23 N HA 0.077 4.831 4.740 0.023 0.000 0.190 23 N C -1.149 174.284 175.510 -0.130 0.000 1.116 23 N CA -0.295 52.737 53.050 -0.029 0.000 0.881 23 N CB 1.533 40.032 38.487 0.019 0.000 1.006 23 N HN -0.135 nan 8.380 nan 0.000 0.491 24 V N 1.353 121.076 119.914 -0.318 0.000 2.841 24 V HA 0.399 4.533 4.120 0.023 0.000 0.310 24 V C -2.477 173.127 176.094 -0.818 0.000 1.090 24 V CA -2.294 59.609 62.300 -0.661 0.000 0.930 24 V CB 2.160 33.731 31.823 -0.420 0.000 1.014 24 V HN -0.119 nan 8.190 nan 0.000 0.425 25 P HA -0.002 nan 4.420 nan 0.000 0.258 25 P C 0.038 176.740 177.300 -0.997 0.000 1.172 25 P CA 0.298 62.586 63.100 -1.354 0.000 0.762 25 P CB 0.148 31.329 31.700 -0.865 0.000 0.764 26 E N 2.750 122.330 120.200 -1.032 0.000 2.436 26 E HA -0.111 4.253 4.350 0.023 0.000 0.262 26 E C -0.179 176.116 176.600 -0.509 0.000 1.063 26 E CA -0.405 55.632 56.400 -0.605 0.000 0.944 26 E CB -0.495 28.955 29.700 -0.418 0.000 0.950 26 E HN 0.365 nan 8.360 nan 0.000 0.444 27 N N 0.277 118.678 118.700 -0.499 0.000 2.716 27 N HA -0.206 4.548 4.740 0.023 0.000 0.250 27 N C -1.121 174.042 175.510 -0.578 0.000 1.033 27 N CA 0.998 53.772 53.050 -0.460 0.000 0.727 27 N CB -1.047 37.355 38.487 -0.141 0.000 0.950 27 N HN 0.787 nan 8.380 nan 0.000 0.541 28 T N -3.751 110.278 114.554 -0.874 0.000 2.916 28 T HA 0.526 4.890 4.350 0.023 0.000 0.292 28 T C 1.232 175.533 174.700 -0.666 0.000 1.055 28 T CA -1.111 60.643 62.100 -0.577 0.000 1.009 28 T CB 1.520 70.149 68.868 -0.399 0.000 1.118 28 T HN -0.147 nan 8.240 nan 0.000 0.497 29 I N 1.065 121.487 120.570 -0.246 0.000 2.264 29 I HA -0.125 4.059 4.170 0.023 0.000 0.248 29 I C 2.936 178.998 176.117 -0.093 0.000 1.111 29 I CA 1.821 63.093 61.300 -0.046 0.000 1.382 29 I CB -1.922 36.083 38.000 0.008 0.000 1.060 29 I HN 0.923 nan 8.210 nan 0.000 0.418 30 A N 0.908 123.644 122.820 -0.140 0.000 1.908 30 A HA -0.148 4.185 4.320 0.023 0.000 0.218 30 A C 2.573 180.069 177.584 -0.148 0.000 1.181 30 A CA 2.141 54.122 52.037 -0.092 0.000 0.627 30 A CB -0.751 18.221 19.000 -0.046 0.000 0.818 30 A HN 0.421 nan 8.150 nan 0.000 0.445 31 A N -1.202 121.422 122.820 -0.327 0.000 1.930 31 A HA 0.107 4.441 4.320 0.023 0.000 0.217 31 A C 1.877 179.371 177.584 -0.151 0.000 1.175 31 A CA 1.450 53.286 52.037 -0.335 0.000 0.627 31 A CB -0.649 18.023 19.000 -0.547 0.000 0.815 31 A HN 0.433 nan 8.150 nan 0.000 0.443 32 F N 0.208 120.125 119.950 -0.055 0.000 2.146 32 F HA -0.013 4.538 4.527 0.039 0.000 0.298 32 F C 2.171 177.951 175.800 -0.034 0.000 1.096 32 F CA 1.228 59.226 58.000 -0.004 0.000 1.275 32 F CB -0.641 38.353 39.000 -0.009 0.000 1.008 32 F HN 0.206 nan 8.300 nan 0.000 0.480 33 K N 0.263 120.729 120.400 0.110 0.000 2.057 33 K HA -0.216 4.118 4.320 0.023 0.000 0.207 33 K C 2.382 178.987 176.600 0.008 0.000 1.049 33 K CA 1.157 57.455 56.287 0.019 0.000 0.931 33 K CB -0.006 32.500 32.500 0.011 0.000 0.714 33 K HN -0.067 nan 8.250 nan 0.000 0.440 34 R N 0.755 121.268 120.500 0.022 0.000 2.092 34 R HA -0.015 4.339 4.340 0.023 0.000 0.231 34 R C 1.881 178.214 176.300 0.054 0.000 1.119 34 R CA 1.697 57.814 56.100 0.028 0.000 0.970 34 R CB -0.747 29.563 30.300 0.016 0.000 0.864 34 R HN 0.300 nan 8.270 nan 0.000 0.440 35 A N 0.228 123.108 122.820 0.100 0.000 1.902 35 A HA -0.166 4.168 4.320 0.023 0.000 0.217 35 A C 2.236 179.924 177.584 0.172 0.000 1.181 35 A CA 1.824 53.968 52.037 0.178 0.000 0.623 35 A CB -0.474 18.711 19.000 0.309 0.000 0.818 35 A HN 0.396 nan 8.150 nan 0.000 0.443 36 M N -0.922 118.690 119.600 0.020 0.000 2.086 36 M HA -0.180 4.314 4.480 0.023 0.000 0.261 36 M C 2.046 178.323 176.300 -0.038 0.000 1.067 36 M CA 1.844 57.039 55.300 -0.175 0.000 1.116 36 M CB -0.539 31.794 32.600 -0.445 0.000 1.348 36 M HN 0.468 nan 8.290 nan 0.000 0.407 37 E N 0.517 120.707 120.200 -0.018 0.000 2.110 37 E HA -0.152 4.211 4.350 0.023 0.000 0.193 37 E C 1.965 178.584 176.600 0.031 0.000 0.988 37 E CA 0.999 57.402 56.400 0.005 0.000 0.804 37 E CB -0.210 29.494 29.700 0.007 0.000 0.745 37 E HN 0.493 nan 8.360 nan 0.000 0.458 38 L N -0.592 120.662 121.223 0.051 0.000 2.275 38 L HA -0.028 4.325 4.340 0.023 0.000 0.215 38 L C 1.396 178.309 176.870 0.072 0.000 1.119 38 L CA 0.766 55.642 54.840 0.060 0.000 0.790 38 L CB -0.066 42.035 42.059 0.070 0.000 0.919 38 L HN 0.381 nan 8.230 nan 0.000 0.443 39 G N -0.622 108.234 108.800 0.094 0.000 2.135 39 G HA2 -0.166 3.807 3.960 0.023 0.000 0.183 39 G HA3 -0.166 3.807 3.960 0.023 0.000 0.183 39 G C 0.278 175.270 174.900 0.153 0.000 1.004 39 G CA -0.160 45.005 45.100 0.109 0.000 0.677 39 G HN 0.473 nan 8.290 nan 0.000 0.512 40 A N -0.163 122.788 122.820 0.217 0.000 2.406 40 A HA 0.565 4.899 4.320 0.023 0.000 0.243 40 A C 1.145 178.894 177.584 0.276 0.000 1.082 40 A CA 0.661 52.835 52.037 0.228 0.000 0.786 40 A CB 0.365 19.521 19.000 0.261 0.000 1.029 40 A HN 0.204 nan 8.150 nan 0.000 0.495 41 D N 0.124 120.575 120.400 0.086 0.000 2.348 41 D HA 0.278 4.932 4.640 0.023 0.000 0.211 41 D C 0.817 176.865 176.300 -0.421 0.000 0.998 41 D CA 1.514 55.505 54.000 -0.016 0.000 0.873 41 D CB 0.498 41.304 40.800 0.010 0.000 0.925 41 D HN 0.772 nan 8.370 nan 0.000 0.524 42 G N 0.537 108.913 108.800 -0.706 0.000 2.340 42 G HA2 0.469 4.443 3.960 0.023 0.000 0.299 42 G HA3 0.469 4.443 3.960 0.023 0.000 0.299 42 G C -1.691 172.833 174.900 -0.626 0.000 1.291 42 G CA -0.776 43.554 45.100 -1.284 0.000 0.841 42 G HN 0.088 nan 8.290 nan 0.000 0.500 43 I N -3.016 117.309 120.570 -0.410 0.000 2.969 43 I HA 0.844 5.028 4.170 0.023 0.000 0.307 43 I C -0.965 175.097 176.117 -0.092 0.000 1.149 43 I CA -1.066 60.185 61.300 -0.082 0.000 1.008 43 I CB 2.645 40.649 38.000 0.006 0.000 1.232 43 I HN 0.483 nan 8.210 nan 0.000 0.435 44 E N 4.274 124.477 120.200 0.004 0.000 2.183 44 E HA 0.693 5.056 4.350 0.023 0.000 0.271 44 E C -1.824 174.769 176.600 -0.013 0.000 0.919 44 E CA -0.579 55.824 56.400 0.004 0.000 0.781 44 E CB 2.333 32.108 29.700 0.125 0.000 1.140 44 E HN 0.696 nan 8.360 nan 0.000 0.402 45 L N 0.865 122.053 121.223 -0.059 0.000 2.479 45 L HA 0.659 5.012 4.340 0.023 0.000 0.255 45 L C -1.041 175.803 176.870 -0.044 0.000 1.026 45 L CA -0.817 54.006 54.840 -0.028 0.000 0.842 45 L CB 1.851 43.848 42.059 -0.104 0.000 1.444 45 L HN 0.182 nan 8.230 nan 0.000 0.409 46 D N 1.324 121.713 120.400 -0.018 0.000 2.256 46 D HA 0.594 5.248 4.640 0.023 0.000 0.246 46 D C -0.750 175.494 176.300 -0.094 0.000 1.042 46 D CA -0.272 53.702 54.000 -0.044 0.000 0.841 46 D CB 2.983 43.777 40.800 -0.009 0.000 1.223 46 D HN 0.659 nan 8.370 nan 0.000 0.470 47 V N -0.677 119.155 119.914 -0.136 0.000 2.581 47 V HA 0.636 4.770 4.120 0.023 0.000 0.303 47 V C -0.489 175.433 176.094 -0.288 0.000 1.041 47 V CA -0.629 61.554 62.300 -0.195 0.000 0.907 47 V CB 2.025 33.726 31.823 -0.202 0.000 0.994 47 V HN 0.492 nan 8.190 nan 0.000 0.442 48 Q N 2.653 122.236 119.800 -0.362 0.000 2.615 48 Q HA 0.711 5.065 4.340 0.023 0.000 0.298 48 Q C -1.606 174.067 176.000 -0.545 0.000 1.023 48 Q CA -0.945 54.448 55.803 -0.684 0.000 0.768 48 Q CB 3.157 31.650 28.738 -0.408 0.000 1.500 48 Q HN 0.757 nan 8.270 nan 0.000 0.441 49 L N 0.901 121.732 121.223 -0.653 0.000 2.334 49 L HA 0.530 4.884 4.340 0.023 0.000 0.276 49 L C 0.338 177.255 176.870 0.079 0.000 1.014 49 L CA -0.686 54.058 54.840 -0.160 0.000 0.815 49 L CB 1.898 43.949 42.059 -0.012 0.000 1.268 49 L HN 0.790 nan 8.230 nan 0.000 0.428 50 T N -2.066 112.543 114.554 0.093 0.000 2.770 50 T HA 0.145 4.508 4.350 0.023 0.000 0.281 50 T C 0.944 175.743 174.700 0.165 0.000 0.981 50 T CA -0.596 61.599 62.100 0.158 0.000 0.955 50 T CB 1.222 70.190 68.868 0.167 0.000 1.060 50 T HN 0.614 nan 8.240 nan 0.000 0.531 51 K N 0.308 120.807 120.400 0.164 0.000 2.097 51 K HA -0.139 4.195 4.320 0.023 0.000 0.206 51 K C 1.117 177.776 176.600 0.099 0.000 1.049 51 K CA 1.707 58.065 56.287 0.117 0.000 0.933 51 K CB -0.302 32.254 32.500 0.092 0.000 0.717 51 K HN 0.789 nan 8.250 nan 0.000 0.442 52 D N -1.106 119.376 120.400 0.138 0.000 2.336 52 D HA 0.074 4.728 4.640 0.023 0.000 0.228 52 D C 0.643 176.951 176.300 0.014 0.000 1.120 52 D CA 0.506 54.579 54.000 0.123 0.000 0.839 52 D CB 0.082 41.007 40.800 0.209 0.000 0.932 52 D HN 0.305 nan 8.370 nan 0.000 0.509 53 G N 0.488 109.294 108.800 0.010 0.000 2.225 53 G HA2 -0.259 3.714 3.960 0.023 0.000 0.264 53 G HA3 -0.259 3.714 3.960 0.023 0.000 0.264 53 G C -0.571 174.182 174.900 -0.245 0.000 1.060 53 G CA -0.179 44.862 45.100 -0.098 0.000 0.833 53 G HN 0.590 nan 8.290 nan 0.000 0.498 54 H N -1.190 117.860 119.070 -0.034 0.000 2.457 54 H HA 0.601 5.170 4.556 0.021 0.000 0.335 54 H C 0.690 175.928 175.328 -0.150 0.000 1.115 54 H CA -0.769 55.221 56.048 -0.097 0.000 1.219 54 H CB 1.231 30.942 29.762 -0.086 0.000 1.471 54 H HN 0.203 nan 8.280 nan 0.000 0.491 55 L N 3.984 125.130 121.223 -0.128 0.000 2.369 55 L HA 0.220 4.573 4.340 0.023 0.000 0.279 55 L C -0.207 176.537 176.870 -0.211 0.000 1.108 55 L CA -0.459 54.260 54.840 -0.202 0.000 0.852 55 L CB -0.075 41.831 42.059 -0.256 0.000 1.169 55 L HN 0.384 nan 8.230 nan 0.000 0.452 56 V N 1.724 121.532 119.914 -0.176 0.000 2.815 56 V HA 0.586 4.719 4.120 0.023 0.000 0.314 56 V C -0.131 175.871 176.094 -0.153 0.000 1.064 56 V CA -0.868 61.339 62.300 -0.154 0.000 0.952 56 V CB 2.075 33.834 31.823 -0.107 0.000 1.020 56 V HN 0.279 nan 8.190 nan 0.000 0.439 57 V N 4.634 124.476 119.914 -0.120 0.000 2.318 57 V HA 0.635 4.769 4.120 0.023 0.000 0.271 57 V C -0.173 175.891 176.094 -0.050 0.000 1.030 57 V CA -0.035 62.220 62.300 -0.074 0.000 0.844 57 V CB 0.408 32.231 31.823 -0.001 0.000 1.015 57 V HN 0.855 nan 8.190 nan 0.000 0.460 58 I N 2.310 122.852 120.570 -0.046 0.000 2.785 58 I HA 0.346 4.530 4.170 0.023 0.000 0.293 58 I C 0.699 176.824 176.117 0.012 0.000 1.446 58 I CA -0.492 60.796 61.300 -0.021 0.000 1.028 58 I CB 2.054 40.029 38.000 -0.041 0.000 1.349 58 I HN 0.663 nan 8.210 nan 0.000 0.438 59 H N 4.440 123.488 119.070 -0.036 0.000 2.276 59 H HA 0.072 4.641 4.556 0.022 0.000 0.307 59 H C -0.365 174.973 175.328 0.018 0.000 1.061 59 H CA 1.258 57.297 56.048 -0.015 0.000 1.336 59 H CB 0.387 30.136 29.762 -0.022 0.000 1.396 59 H HN 0.567 nan 8.280 nan 0.000 0.503 60 D N 0.987 121.442 120.400 0.090 0.000 2.382 60 D HA -0.018 4.635 4.640 0.023 0.000 0.240 60 D C 1.187 177.501 176.300 0.023 0.000 1.146 60 D CA 0.170 54.194 54.000 0.039 0.000 0.897 60 D CB 0.656 41.515 40.800 0.097 0.000 1.197 60 D HN 0.418 nan 8.370 nan 0.000 0.432 61 E N -0.511 119.722 120.200 0.055 0.000 2.347 61 E HA -0.040 4.324 4.350 0.023 0.000 0.196 61 E C 0.480 177.172 176.600 0.153 0.000 1.008 61 E CA 0.638 57.140 56.400 0.169 0.000 0.852 61 E CB 0.158 30.007 29.700 0.248 0.000 0.783 61 E HN 0.526 nan 8.360 nan 0.000 0.505 62 T N -2.381 112.171 114.554 -0.004 0.000 2.912 62 T HA 0.299 4.663 4.350 0.023 0.000 0.288 62 T C 1.011 175.680 174.700 -0.052 0.000 1.030 62 T CA -0.759 61.275 62.100 -0.111 0.000 1.020 62 T CB 1.999 70.684 68.868 -0.305 0.000 1.056 62 T HN -0.076 nan 8.240 nan 0.000 0.480 63 V N -1.127 118.752 119.914 -0.058 0.000 3.461 63 V HA 0.094 4.228 4.120 0.023 0.000 0.267 63 V C 1.475 177.526 176.094 -0.071 0.000 1.186 63 V CA 0.789 63.032 62.300 -0.096 0.000 1.154 63 V CB -1.215 30.462 31.823 -0.242 0.000 0.802 63 V HN 0.777 nan 8.190 nan 0.000 0.474 64 D N 1.649 122.011 120.400 -0.063 0.000 2.160 64 D HA -0.254 4.400 4.640 0.023 0.000 0.189 64 D C 2.199 178.464 176.300 -0.057 0.000 1.003 64 D CA 2.474 56.440 54.000 -0.058 0.000 0.846 64 D CB -0.329 40.427 40.800 -0.073 0.000 0.949 64 D HN 0.501 nan 8.370 nan 0.000 0.446 65 R N -0.191 120.281 120.500 -0.045 0.000 2.073 65 R HA -0.113 4.241 4.340 0.023 0.000 0.234 65 R C 1.923 178.178 176.300 -0.075 0.000 1.134 65 R CA 1.995 58.065 56.100 -0.051 0.000 0.952 65 R CB -0.226 30.068 30.300 -0.010 0.000 0.850 65 R HN 0.410 nan 8.270 nan 0.000 0.433 66 T N -2.744 111.806 114.554 -0.006 0.000 3.081 66 T HA 0.065 4.429 4.350 0.023 0.000 0.250 66 T C 0.840 175.564 174.700 0.040 0.000 1.100 66 T CA 0.347 62.490 62.100 0.072 0.000 1.038 66 T CB 0.144 69.134 68.868 0.204 0.000 0.962 66 T HN 0.369 nan 8.240 nan 0.000 0.516 67 T N 0.200 114.736 114.554 -0.030 0.000 2.858 67 T HA 0.439 4.803 4.350 0.023 0.000 0.285 67 T C 0.239 174.908 174.700 -0.052 0.000 1.052 67 T CA -0.687 61.388 62.100 -0.041 0.000 1.009 67 T CB 1.433 70.254 68.868 -0.079 0.000 1.241 67 T HN 0.089 nan 8.240 nan 0.000 0.542 68 N N -0.502 118.174 118.700 -0.040 0.000 2.276 68 N HA 0.272 5.026 4.740 0.023 0.000 0.212 68 N C 0.476 175.980 175.510 -0.011 0.000 1.127 68 N CA -0.433 52.601 53.050 -0.027 0.000 0.834 68 N CB 0.068 38.546 38.487 -0.015 0.000 1.014 68 N HN 0.858 nan 8.380 nan 0.000 0.491 69 G N -0.100 108.689 108.800 -0.019 0.000 2.932 69 G HA2 0.635 4.609 3.960 0.023 0.000 0.283 69 G HA3 0.635 4.609 3.960 0.023 0.000 0.283 69 G C -1.244 173.684 174.900 0.046 0.000 1.336 69 G CA -0.769 44.351 45.100 0.033 0.000 1.056 69 G HN 0.362 nan 8.290 nan 0.000 0.522 70 E N -2.042 118.243 120.200 0.142 0.000 2.390 70 E HA 0.634 4.998 4.350 0.023 0.000 0.277 70 E C -0.317 176.408 176.600 0.209 0.000 0.939 70 E CA -0.703 55.757 56.400 0.100 0.000 0.769 70 E CB 1.977 31.698 29.700 0.035 0.000 1.251 70 E HN 1.895 nan 8.360 nan 0.000 0.450 71 G N 0.679 109.531 108.800 0.086 0.000 2.440 71 G HA2 0.008 3.982 3.960 0.023 0.000 0.684 71 G HA3 0.008 3.982 3.960 0.023 0.000 0.684 71 G C -1.121 173.850 174.900 0.120 0.000 1.309 71 G CA -0.956 44.199 45.100 0.092 0.000 0.931 71 G HN 0.342 nan 8.290 nan 0.000 0.612 72 F N 0.062 120.124 119.950 0.186 0.000 2.518 72 F HA 0.312 4.852 4.527 0.022 0.000 0.359 72 F C 2.162 178.145 175.800 0.305 0.000 1.118 72 F CA 0.326 58.431 58.000 0.176 0.000 1.287 72 F CB 1.201 40.254 39.000 0.088 0.000 1.132 72 F HN 0.268 nan 8.300 nan 0.000 0.587 73 V N 2.977 123.139 119.914 0.413 0.000 2.332 73 V HA -0.324 3.810 4.120 0.023 0.000 0.248 73 V C 2.163 178.483 176.094 0.377 0.000 1.055 73 V CA 2.364 64.865 62.300 0.334 0.000 1.038 73 V CB -0.797 31.150 31.823 0.206 0.000 0.651 73 V HN 0.822 nan 8.190 nan 0.000 0.450 74 K N -0.182 120.433 120.400 0.358 0.000 2.442 74 K HA -0.133 4.200 4.320 0.023 0.000 0.198 74 K C 1.048 177.763 176.600 0.191 0.000 1.042 74 K CA 1.644 58.091 56.287 0.268 0.000 0.958 74 K CB -0.185 32.407 32.500 0.153 0.000 0.766 74 K HN 0.358 nan 8.250 nan 0.000 0.474 75 D N -0.069 120.464 120.400 0.222 0.000 2.354 75 D HA 0.100 4.754 4.640 0.023 0.000 0.209 75 D C -0.450 175.840 176.300 -0.017 0.000 1.015 75 D CA 0.237 54.281 54.000 0.073 0.000 0.867 75 D CB 0.117 40.936 40.800 0.032 0.000 0.933 75 D HN 0.098 nan 8.370 nan 0.000 0.520 76 F N 1.218 121.218 119.950 0.083 0.000 2.399 76 F HA 0.212 4.752 4.527 0.023 0.000 0.334 76 F C 1.417 177.251 175.800 0.056 0.000 1.097 76 F CA -0.779 57.256 58.000 0.058 0.000 1.076 76 F CB 1.122 40.152 39.000 0.049 0.000 1.162 76 F HN -0.308 nan 8.300 nan 0.000 0.495 77 T N 0.606 115.294 114.554 0.223 0.000 2.847 77 T HA 0.211 4.575 4.350 0.023 0.000 0.279 77 T C 0.927 175.710 174.700 0.137 0.000 0.984 77 T CA -0.797 61.397 62.100 0.155 0.000 0.988 77 T CB 1.071 69.999 68.868 0.100 0.000 1.040 77 T HN 0.566 nan 8.240 nan 0.000 0.528 78 L N 0.437 121.692 121.223 0.053 0.000 2.042 78 L HA 0.005 4.358 4.340 0.023 0.000 0.210 78 L C 2.637 179.482 176.870 -0.041 0.000 1.076 78 L CA 2.038 56.842 54.840 -0.059 0.000 0.749 78 L CB -1.071 40.790 42.059 -0.331 0.000 0.893 78 L HN 0.977 nan 8.230 nan 0.000 0.432 79 E N -0.695 119.491 120.200 -0.023 0.000 2.077 79 E HA -0.252 4.111 4.350 0.023 0.000 0.193 79 E C 1.998 178.625 176.600 0.045 0.000 0.989 79 E CA 1.488 57.888 56.400 -0.001 0.000 0.800 79 E CB -0.046 29.659 29.700 0.007 0.000 0.746 79 E HN 0.660 nan 8.360 nan 0.000 0.452 80 E N 0.298 120.561 120.200 0.105 0.000 2.072 80 E HA -0.138 4.225 4.350 0.023 0.000 0.191 80 E C 2.137 178.862 176.600 0.210 0.000 0.985 80 E CA 0.874 57.392 56.400 0.196 0.000 0.801 80 E CB -0.044 29.827 29.700 0.285 0.000 0.750 80 E HN 0.319 nan 8.360 nan 0.000 0.452 81 I N 0.808 121.460 120.570 0.136 0.000 2.676 81 I HA -0.183 4.001 4.170 0.023 0.000 0.259 81 I C 1.763 177.814 176.117 -0.111 0.000 1.194 81 I CA 0.765 61.989 61.300 -0.126 0.000 1.473 81 I CB 0.229 38.135 38.000 -0.156 0.000 1.096 81 I HN -0.069 nan 8.210 nan 0.000 0.443 82 K N 0.806 121.179 120.400 -0.046 0.000 2.432 82 K HA -0.065 4.269 4.320 0.023 0.000 0.196 82 K C 1.640 178.222 176.600 -0.029 0.000 1.038 82 K CA 0.700 56.959 56.287 -0.046 0.000 0.986 82 K CB 0.043 32.520 32.500 -0.038 0.000 0.782 82 K HN 0.389 nan 8.250 nan 0.000 0.485 83 K N 0.272 120.666 120.400 -0.010 0.000 2.365 83 K HA 0.108 4.441 4.320 0.023 0.000 0.197 83 K C 0.701 177.296 176.600 -0.009 0.000 1.042 83 K CA 0.098 56.388 56.287 0.005 0.000 0.987 83 K CB 0.169 32.691 32.500 0.036 0.000 0.779 83 K HN 0.023 nan 8.250 nan 0.000 0.484 84 L N 1.396 122.592 121.223 -0.046 0.000 2.436 84 L HA 0.101 4.454 4.340 0.023 0.000 0.265 84 L C 0.272 177.114 176.870 -0.047 0.000 1.168 84 L CA -0.398 54.403 54.840 -0.064 0.000 0.815 84 L CB 0.322 42.288 42.059 -0.155 0.000 1.109 84 L HN 0.010 nan 8.230 nan 0.000 0.462 85 D N 1.186 121.569 120.400 -0.029 0.000 2.373 85 D HA 0.324 4.978 4.640 0.023 0.000 0.227 85 D C 0.092 176.394 176.300 0.004 0.000 1.091 85 D CA -0.262 53.735 54.000 -0.005 0.000 0.840 85 D CB 1.960 42.767 40.800 0.011 0.000 1.060 85 D HN 0.590 nan 8.370 nan 0.000 0.502 86 A N 2.627 125.452 122.820 0.008 0.000 2.379 86 A HA 0.383 4.716 4.320 0.023 0.000 0.236 86 A C 1.374 179.023 177.584 0.108 0.000 1.272 86 A CA 0.414 52.472 52.037 0.035 0.000 0.886 86 A CB 0.408 19.390 19.000 -0.030 0.000 0.962 86 A HN 0.569 nan 8.150 nan 0.000 0.504 87 G N -0.642 108.233 108.800 0.125 0.000 2.739 87 G HA2 0.148 4.122 3.960 0.023 0.000 0.200 87 G HA3 0.148 4.122 3.960 0.023 0.000 0.200 87 G C 1.177 176.249 174.900 0.288 0.000 1.069 87 G CA 0.662 45.884 45.100 0.204 0.000 0.768 87 G HN 0.306 nan 8.290 nan 0.000 0.565 88 I N 1.162 121.834 120.570 0.170 0.000 2.335 88 I HA -0.057 4.126 4.170 0.023 0.000 0.251 88 I C 2.161 178.313 176.117 0.058 0.000 1.129 88 I CA 1.236 62.606 61.300 0.117 0.000 1.402 88 I CB 0.194 38.225 38.000 0.052 0.000 1.069 88 I HN -0.112 nan 8.210 nan 0.000 0.424 89 K N -0.274 120.103 120.400 -0.038 0.000 2.442 89 K HA -0.083 4.251 4.320 0.023 0.000 0.198 89 K C 1.467 177.790 176.600 -0.462 0.000 1.042 89 K CA 1.147 57.262 56.287 -0.286 0.000 0.958 89 K CB -0.238 31.983 32.500 -0.464 0.000 0.766 89 K HN 0.391 nan 8.250 nan 0.000 0.474 90 F N -0.552 119.406 119.950 0.014 0.000 2.712 90 F HA 0.252 4.794 4.527 0.025 0.000 0.297 90 F C 1.087 176.966 175.800 0.131 0.000 1.114 90 F CA -0.128 57.879 58.000 0.011 0.000 1.305 90 F CB 1.062 39.991 39.000 -0.119 0.000 1.086 90 F HN -0.086 nan 8.300 nan 0.000 0.599 91 G N -0.114 108.906 108.800 0.368 0.000 2.429 91 G HA2 0.148 4.121 3.960 0.023 0.000 0.300 91 G HA3 0.148 4.121 3.960 0.023 0.000 0.300 91 G C -0.236 174.794 174.900 0.217 0.000 1.598 91 G CA -0.666 44.631 45.100 0.329 0.000 0.863 91 G HN 0.015 nan 8.290 nan 0.000 0.614 92 E N 0.137 120.380 120.200 0.073 0.000 2.153 92 E HA -0.172 4.192 4.350 0.023 0.000 0.194 92 E C 2.232 178.796 176.600 -0.060 0.000 0.988 92 E CA 1.277 57.685 56.400 0.013 0.000 0.811 92 E CB 0.135 29.828 29.700 -0.011 0.000 0.746 92 E HN 0.574 nan 8.360 nan 0.000 0.466 93 K N 0.616 120.897 120.400 -0.199 0.000 2.280 93 K HA -0.123 4.210 4.320 0.023 0.000 0.202 93 K C 0.728 177.028 176.600 -0.501 0.000 1.047 93 K CA 1.008 57.042 56.287 -0.421 0.000 0.942 93 K CB 0.007 32.116 32.500 -0.651 0.000 0.739 93 K HN 0.033 nan 8.250 nan 0.000 0.457 94 F N 1.202 121.159 119.950 0.013 0.000 2.639 94 F HA 0.370 4.911 4.527 0.024 0.000 0.300 94 F C 0.536 176.341 175.800 0.009 0.000 1.109 94 F CA -0.707 57.297 58.000 0.007 0.000 1.335 94 F CB 0.070 39.080 39.000 0.016 0.000 1.014 94 F HN -0.042 nan 8.300 nan 0.000 0.537 95 A N 0.319 123.201 122.820 0.104 0.000 2.520 95 A HA 0.440 4.773 4.320 0.023 0.000 0.245 95 A C 1.536 179.151 177.584 0.052 0.000 1.072 95 A CA 0.839 52.918 52.037 0.070 0.000 0.761 95 A CB -0.526 18.492 19.000 0.029 0.000 1.004 95 A HN 0.991 nan 8.150 nan 0.000 0.499 96 G N 1.170 109.997 108.800 0.045 0.000 2.194 96 G HA2 -0.203 3.771 3.960 0.023 0.000 0.236 96 G HA3 -0.203 3.771 3.960 0.023 0.000 0.236 96 G C 0.192 175.107 174.900 0.025 0.000 0.987 96 G CA 0.459 45.575 45.100 0.027 0.000 0.635 96 G HN 1.094 nan 8.290 nan 0.000 0.520 97 E N 1.648 121.875 120.200 0.044 0.000 2.376 97 E HA 0.497 4.861 4.350 0.023 0.000 0.266 97 E C 0.969 177.563 176.600 -0.010 0.000 1.009 97 E CA -0.118 56.295 56.400 0.021 0.000 0.902 97 E CB 0.378 30.099 29.700 0.036 0.000 0.972 97 E HN 0.350 nan 8.360 nan 0.000 0.439 98 R N 3.462 123.943 120.500 -0.032 0.000 2.691 98 R HA 0.450 4.804 4.340 0.023 0.000 0.259 98 R C -0.027 176.229 176.300 -0.074 0.000 1.048 98 R CA -1.031 55.040 56.100 -0.048 0.000 1.086 98 R CB 0.422 30.697 30.300 -0.041 0.000 1.166 98 R HN 0.607 nan 8.270 nan 0.000 0.526 99 I N 3.736 124.256 120.570 -0.083 0.000 2.436 99 I HA 0.103 4.287 4.170 0.023 0.000 0.289 99 I C -1.845 174.221 176.117 -0.085 0.000 1.083 99 I CA -1.549 59.693 61.300 -0.096 0.000 1.372 99 I CB 0.705 38.637 38.000 -0.113 0.000 1.408 99 I HN 0.072 nan 8.210 nan 0.000 0.516 100 P HA 0.083 nan 4.420 nan 0.000 0.272 100 P C -0.221 177.020 177.300 -0.098 0.000 1.223 100 P CA -0.353 62.708 63.100 -0.065 0.000 0.784 100 P CB 0.530 32.221 31.700 -0.014 0.000 0.923 101 T N -0.304 114.180 114.554 -0.117 0.000 2.828 101 T HA 0.114 4.478 4.350 0.023 0.000 0.290 101 T C 1.079 175.620 174.700 -0.264 0.000 1.019 101 T CA -0.495 61.490 62.100 -0.190 0.000 1.031 101 T CB 0.236 68.988 68.868 -0.194 0.000 1.001 101 T HN 0.136 nan 8.240 nan 0.000 0.531 102 L N 0.866 121.853 121.223 -0.394 0.000 2.083 102 L HA 0.027 4.381 4.340 0.023 0.000 0.209 102 L C 2.200 178.672 176.870 -0.665 0.000 1.083 102 L CA 1.655 56.150 54.840 -0.574 0.000 0.752 102 L CB -1.294 40.427 42.059 -0.564 0.000 0.899 102 L HN 0.762 nan 8.230 nan 0.000 0.433 103 Y N 0.534 120.569 120.300 -0.443 0.000 2.165 103 Y HA -0.242 4.315 4.550 0.011 0.000 0.286 103 Y C 2.583 178.245 175.900 -0.397 0.000 1.155 103 Y CA 1.384 59.209 58.100 -0.459 0.000 1.164 103 Y CB -1.036 37.349 38.460 -0.125 0.000 0.978 103 Y HN 0.389 nan 8.280 nan 0.000 0.513 104 E N -0.476 119.668 120.200 -0.092 0.000 2.110 104 E HA -0.143 4.220 4.350 0.023 0.000 0.193 104 E C 2.269 178.801 176.600 -0.113 0.000 0.988 104 E CA 1.443 57.806 56.400 -0.061 0.000 0.804 104 E CB -0.209 29.471 29.700 -0.034 0.000 0.745 104 E HN 0.238 nan 8.360 nan 0.000 0.458 105 V N 0.734 120.490 119.914 -0.262 0.000 2.307 105 V HA -0.225 3.909 4.120 0.023 0.000 0.245 105 V C 1.928 177.861 176.094 -0.270 0.000 1.045 105 V CA 1.505 63.625 62.300 -0.300 0.000 1.024 105 V CB -0.504 30.987 31.823 -0.554 0.000 0.651 105 V HN 0.178 nan 8.190 nan 0.000 0.449 106 F N 0.854 120.531 119.950 -0.454 0.000 2.171 106 F HA -0.109 4.518 4.527 0.168 0.000 0.300 106 F C 2.449 178.167 175.800 -0.137 0.000 1.090 106 F CA 1.232 58.867 58.000 -0.610 0.000 1.293 106 F CB -0.916 37.480 39.000 -1.006 0.000 1.013 106 F HN 0.250 nan 8.300 nan 0.000 0.486 107 E N -0.148 120.083 120.200 0.051 0.000 2.150 107 E HA -0.180 4.184 4.350 0.023 0.000 0.193 107 E C 2.151 178.824 176.600 0.121 0.000 0.985 107 E CA 0.802 57.290 56.400 0.147 0.000 0.814 107 E CB -0.323 29.452 29.700 0.125 0.000 0.752 107 E HN 0.280 nan 8.360 nan 0.000 0.466 108 L N 0.744 122.010 121.223 0.072 0.000 2.027 108 L HA -0.125 4.229 4.340 0.023 0.000 0.206 108 L C 1.938 178.847 176.870 0.065 0.000 1.074 108 L CA 1.596 56.469 54.840 0.055 0.000 0.745 108 L CB -0.105 41.977 42.059 0.039 0.000 0.898 108 L HN 0.072 nan 8.230 nan 0.000 0.433 109 I N -0.538 120.108 120.570 0.126 0.000 2.286 109 I HA 0.049 4.233 4.170 0.023 0.000 0.245 109 I C 1.850 178.090 176.117 0.205 0.000 1.104 109 I CA 0.764 62.168 61.300 0.173 0.000 1.397 109 I CB -0.955 37.294 38.000 0.414 0.000 1.072 109 I HN 0.538 nan 8.210 nan 0.000 0.417 110 G N 1.326 110.302 108.800 0.294 0.000 2.556 110 G HA2 -0.327 3.647 3.960 0.023 0.000 0.283 110 G HA3 -0.327 3.647 3.960 0.023 0.000 0.283 110 G C 0.322 175.305 174.900 0.139 0.000 1.177 110 G CA 0.446 45.679 45.100 0.222 0.000 0.978 110 G HN 0.301 nan 8.290 nan 0.000 0.554 111 D N 1.786 122.214 120.400 0.046 0.000 2.340 111 D HA 0.126 4.780 4.640 0.023 0.000 0.220 111 D C 1.144 177.420 176.300 -0.040 0.000 1.039 111 D CA 0.418 54.397 54.000 -0.036 0.000 0.866 111 D CB 0.104 40.891 40.800 -0.022 0.000 0.913 111 D HN 0.441 nan 8.370 nan 0.000 0.523 112 K N 1.319 121.726 120.400 0.012 0.000 2.436 112 K HA -0.016 4.317 4.320 0.023 0.000 0.275 112 K C 0.122 176.757 176.600 0.059 0.000 0.999 112 K CA -0.106 56.203 56.287 0.036 0.000 0.980 112 K CB 0.585 33.109 32.500 0.040 0.000 0.919 112 K HN -0.158 nan 8.250 nan 0.000 0.484 113 D N 3.088 123.531 120.400 0.071 0.000 2.498 113 D HA 0.049 4.703 4.640 0.023 0.000 0.229 113 D C -1.517 174.906 176.300 0.205 0.000 1.188 113 D CA 0.086 54.133 54.000 0.078 0.000 1.028 113 D CB -0.482 40.348 40.800 0.051 0.000 1.087 113 D HN 0.203 nan 8.370 nan 0.000 0.510 114 F N 3.835 123.794 119.950 0.014 0.000 2.562 114 F HA 0.332 4.867 4.527 0.013 0.000 0.319 114 F C -1.271 174.581 175.800 0.086 0.000 1.154 114 F CA -1.313 56.724 58.000 0.061 0.000 0.931 114 F CB 1.130 40.184 39.000 0.090 0.000 1.198 114 F HN 0.045 nan 8.300 nan 0.000 0.444 115 L N 6.472 127.510 121.223 -0.308 0.000 2.380 115 L HA 0.531 4.885 4.340 0.023 0.000 0.273 115 L C -0.999 175.736 176.870 -0.226 0.000 1.138 115 L CA 0.029 54.747 54.840 -0.203 0.000 0.832 115 L CB 0.964 42.909 42.059 -0.190 0.000 1.124 115 L HN 0.395 nan 8.230 nan 0.000 0.454 116 V N 4.945 124.836 119.914 -0.039 0.000 2.325 116 V HA 0.312 4.445 4.120 0.023 0.000 0.280 116 V C -0.193 175.855 176.094 -0.077 0.000 1.016 116 V CA -0.797 61.477 62.300 -0.043 0.000 0.818 116 V CB 0.949 32.829 31.823 0.095 0.000 1.019 116 V HN 0.789 nan 8.190 nan 0.000 0.434 117 N N 5.292 123.918 118.700 -0.123 0.000 2.439 117 N HA 0.342 5.096 4.740 0.023 0.000 0.243 117 N C -0.643 174.808 175.510 -0.099 0.000 1.088 117 N CA -0.114 52.872 53.050 -0.107 0.000 0.940 117 N CB 0.424 38.860 38.487 -0.086 0.000 1.180 117 N HN 0.647 nan 8.380 nan 0.000 0.505 118 I N 1.960 122.471 120.570 -0.098 0.000 2.304 118 I HA 0.180 4.363 4.170 0.023 0.000 0.291 118 I C 0.626 176.684 176.117 -0.098 0.000 1.018 118 I CA -0.579 60.659 61.300 -0.105 0.000 1.260 118 I CB 0.946 38.891 38.000 -0.093 0.000 1.390 118 I HN 0.429 nan 8.210 nan 0.000 0.475 119 E N 7.447 127.594 120.200 -0.088 0.000 2.174 119 E HA 0.427 4.791 4.350 0.023 0.000 0.282 119 E C -0.875 175.688 176.600 -0.062 0.000 0.992 119 E CA -0.704 55.649 56.400 -0.079 0.000 0.803 119 E CB 1.167 30.832 29.700 -0.059 0.000 1.090 119 E HN 0.502 nan 8.360 nan 0.000 0.396 120 I N 5.071 125.615 120.570 -0.043 0.000 2.371 120 I HA 0.141 4.325 4.170 0.023 0.000 0.290 120 I C 0.672 176.807 176.117 0.031 0.000 1.028 120 I CA -0.728 60.559 61.300 -0.023 0.000 1.345 120 I CB 0.831 38.832 38.000 0.002 0.000 1.407 120 I HN 0.313 nan 8.210 nan 0.000 0.501 121 K N 3.785 124.207 120.400 0.037 0.000 2.336 121 K HA 0.095 4.429 4.320 0.023 0.000 0.262 121 K C 0.670 177.351 176.600 0.136 0.000 0.992 121 K CA 0.148 56.489 56.287 0.091 0.000 0.927 121 K CB 0.612 33.184 32.500 0.119 0.000 0.956 121 K HN 0.768 nan 8.250 nan 0.000 0.495 122 S N -1.198 114.572 115.700 0.116 0.000 3.021 122 S HA 0.220 4.703 4.470 0.023 0.000 0.252 122 S C 0.604 175.227 174.600 0.037 0.000 0.996 122 S CA -0.397 57.862 58.200 0.098 0.000 1.084 122 S CB 0.461 63.750 63.200 0.149 0.000 1.021 122 S HN 0.606 nan 8.310 nan 0.000 0.566 123 G N 1.600 110.415 108.800 0.026 0.000 2.546 123 G HA2 0.513 4.486 3.960 0.023 0.000 0.239 123 G HA3 0.513 4.486 3.960 0.023 0.000 0.239 123 G C 0.746 175.630 174.900 -0.027 0.000 1.476 123 G CA -0.375 44.721 45.100 -0.006 0.000 1.064 123 G HN 0.356 nan 8.290 nan 0.000 0.561 124 I N -0.779 119.772 120.570 -0.031 0.000 2.439 124 I HA 0.025 4.208 4.170 0.023 0.000 0.251 124 I C 0.527 176.566 176.117 -0.131 0.000 1.139 124 I CA 0.350 61.611 61.300 -0.064 0.000 1.438 124 I CB 0.048 38.023 38.000 -0.041 0.000 1.085 124 I HN -0.053 nan 8.210 nan 0.000 0.427 125 V N 3.871 123.693 119.914 -0.154 0.000 2.470 125 V HA 0.075 4.209 4.120 0.023 0.000 0.276 125 V C 0.270 176.099 176.094 -0.442 0.000 1.040 125 V CA -0.046 62.056 62.300 -0.329 0.000 1.008 125 V CB 0.585 32.203 31.823 -0.341 0.000 0.990 125 V HN 0.142 nan 8.190 nan 0.000 0.477 126 L N 5.638 126.605 121.223 -0.426 0.000 2.357 126 L HA 0.444 4.797 4.340 0.023 0.000 0.273 126 L C -0.890 175.690 176.870 -0.482 0.000 1.080 126 L CA -0.470 54.177 54.840 -0.322 0.000 0.803 126 L CB 0.818 42.769 42.059 -0.181 0.000 1.174 126 L HN 0.529 nan 8.230 nan 0.000 0.443 127 Y N 2.124 122.412 120.300 -0.020 0.000 2.805 127 Y HA 0.329 4.895 4.550 0.027 0.000 0.339 127 Y C -2.110 173.781 175.900 -0.014 0.000 1.012 127 Y CA -2.696 55.394 58.100 -0.016 0.000 1.262 127 Y CB 0.541 38.994 38.460 -0.012 0.000 1.100 127 Y HN 0.378 nan 8.280 nan 0.000 0.559 128 P HA 0.171 nan 4.420 nan 0.000 0.267 128 P C 0.908 178.245 177.300 0.063 0.000 1.205 128 P CA 0.859 63.991 63.100 0.052 0.000 0.765 128 P CB 0.864 32.575 31.700 0.018 0.000 0.828 129 G N 3.066 111.895 108.800 0.049 0.000 2.155 129 G HA2 -0.343 3.631 3.960 0.023 0.000 0.257 129 G HA3 -0.343 3.631 3.960 0.023 0.000 0.257 129 G C 0.820 175.742 174.900 0.036 0.000 0.983 129 G CA 0.267 45.389 45.100 0.038 0.000 0.676 129 G HN 0.582 nan 8.290 nan 0.000 0.528 130 I N -0.170 120.431 120.570 0.051 0.000 2.394 130 I HA -0.041 4.142 4.170 0.023 0.000 0.251 130 I C 2.453 178.576 176.117 0.010 0.000 1.136 130 I CA 2.163 63.474 61.300 0.020 0.000 1.425 130 I CB 0.051 38.063 38.000 0.022 0.000 1.079 130 I HN 0.305 nan 8.210 nan 0.000 0.425 131 E N 0.854 121.070 120.200 0.027 0.000 2.051 131 E HA -0.265 4.099 4.350 0.023 0.000 0.192 131 E C 1.992 178.607 176.600 0.025 0.000 0.991 131 E CA 1.598 58.013 56.400 0.024 0.000 0.799 131 E CB -0.142 29.578 29.700 0.034 0.000 0.748 131 E HN 0.467 nan 8.360 nan 0.000 0.449 132 E N 0.623 120.840 120.200 0.029 0.000 2.077 132 E HA -0.146 4.217 4.350 0.023 0.000 0.193 132 E C 1.842 178.465 176.600 0.038 0.000 0.989 132 E CA 1.194 57.614 56.400 0.034 0.000 0.800 132 E CB -0.044 29.674 29.700 0.032 0.000 0.746 132 E HN 0.131 nan 8.360 nan 0.000 0.452 133 K N -0.016 120.402 120.400 0.029 0.000 2.057 133 K HA -0.109 4.225 4.320 0.023 0.000 0.206 133 K C 2.067 178.697 176.600 0.050 0.000 1.050 133 K CA 0.844 57.150 56.287 0.031 0.000 0.935 133 K CB -0.164 32.333 32.500 -0.005 0.000 0.715 133 K HN 0.041 nan 8.250 nan 0.000 0.439 134 L N 1.426 122.667 121.223 0.029 0.000 2.056 134 L HA -0.108 4.246 4.340 0.023 0.000 0.207 134 L C 1.881 178.798 176.870 0.079 0.000 1.078 134 L CA 1.481 56.347 54.840 0.042 0.000 0.749 134 L CB -0.199 41.863 42.059 0.005 0.000 0.901 134 L HN 0.123 nan 8.230 nan 0.000 0.433 135 I N -0.385 120.218 120.570 0.054 0.000 2.163 135 I HA -0.337 3.847 4.170 0.023 0.000 0.243 135 I C 2.581 178.748 176.117 0.084 0.000 1.085 135 I CA 1.697 63.027 61.300 0.050 0.000 1.347 135 I CB -0.388 37.632 38.000 0.033 0.000 1.044 135 I HN 0.307 nan 8.210 nan 0.000 0.408 136 K N 1.134 121.593 120.400 0.098 0.000 2.057 136 K HA -0.190 4.144 4.320 0.023 0.000 0.207 136 K C 2.184 178.890 176.600 0.178 0.000 1.049 136 K CA 1.484 57.842 56.287 0.117 0.000 0.931 136 K CB -0.104 32.460 32.500 0.107 0.000 0.714 136 K HN 0.305 nan 8.250 nan 0.000 0.440 137 A N 1.165 124.137 122.820 0.252 0.000 1.898 137 A HA -0.116 4.217 4.320 0.023 0.000 0.216 137 A C 2.067 179.875 177.584 0.373 0.000 1.181 137 A CA 1.374 53.677 52.037 0.445 0.000 0.620 137 A CB -0.517 18.787 19.000 0.506 0.000 0.819 137 A HN 0.332 nan 8.150 nan 0.000 0.442 138 I N -0.511 120.191 120.570 0.219 0.000 2.226 138 I HA -0.272 3.911 4.170 0.023 0.000 0.245 138 I C 2.465 178.595 176.117 0.023 0.000 1.100 138 I CA 1.588 62.899 61.300 0.019 0.000 1.374 138 I CB -0.226 37.808 38.000 0.056 0.000 1.057 138 I HN 0.281 nan 8.210 nan 0.000 0.413 139 K N 0.207 120.652 120.400 0.076 0.000 2.097 139 K HA -0.221 4.112 4.320 0.023 0.000 0.205 139 K C 2.048 178.672 176.600 0.039 0.000 1.050 139 K CA 1.278 57.606 56.287 0.068 0.000 0.938 139 K CB -0.121 32.431 32.500 0.087 0.000 0.718 139 K HN 0.107 nan 8.250 nan 0.000 0.442 140 E N 0.420 120.653 120.200 0.054 0.000 2.110 140 E HA -0.172 4.192 4.350 0.023 0.000 0.193 140 E C 0.737 177.229 176.600 -0.179 0.000 0.988 140 E CA 1.481 57.849 56.400 -0.053 0.000 0.804 140 E CB -0.057 29.620 29.700 -0.039 0.000 0.745 140 E HN 0.364 nan 8.360 nan 0.000 0.458 141 Y N 0.493 120.753 120.300 -0.068 0.000 2.493 141 Y HA 0.227 4.768 4.550 -0.016 0.000 0.275 141 Y C 0.019 175.937 175.900 0.029 0.000 1.183 141 Y CA 0.003 58.083 58.100 -0.033 0.000 1.258 141 Y CB 0.173 38.556 38.460 -0.129 0.000 1.108 141 Y HN -0.034 nan 8.280 nan 0.000 0.521 142 N N -0.304 118.432 118.700 0.060 0.000 2.740 142 N HA -0.257 4.496 4.740 0.023 0.000 0.248 142 N C -0.217 175.244 175.510 -0.081 0.000 1.062 142 N CA 0.886 53.929 53.050 -0.012 0.000 0.704 142 N CB -1.932 36.522 38.487 -0.055 0.000 0.968 142 N HN 0.358 nan 8.380 nan 0.000 0.547 143 F N 0.378 120.197 119.950 -0.217 0.000 2.641 143 F HA 0.163 4.620 4.527 -0.117 0.000 0.302 143 F C 1.730 177.436 175.800 -0.158 0.000 1.098 143 F CA -0.289 57.561 58.000 -0.250 0.000 1.318 143 F CB 0.464 39.122 39.000 -0.570 0.000 1.035 143 F HN -0.030 nan 8.300 nan 0.000 0.551 144 E N 0.365 120.566 120.200 0.003 0.000 2.114 144 E HA -0.224 4.139 4.350 0.023 0.000 0.199 144 E C 1.863 178.435 176.600 -0.047 0.000 1.008 144 E CA 1.731 58.125 56.400 -0.010 0.000 0.810 144 E CB -0.122 29.617 29.700 0.066 0.000 0.739 144 E HN 0.343 nan 8.360 nan 0.000 0.456 145 E N -0.003 120.158 120.200 -0.066 0.000 2.299 145 E HA -0.012 4.351 4.350 0.023 0.000 0.193 145 E C 1.555 178.091 176.600 -0.106 0.000 0.998 145 E CA 0.399 56.747 56.400 -0.088 0.000 0.851 145 E CB 0.098 29.750 29.700 -0.080 0.000 0.795 145 E HN 0.243 nan 8.360 nan 0.000 0.492 146 R N 0.643 121.088 120.500 -0.093 0.000 2.317 146 R HA 0.182 4.536 4.340 0.023 0.000 0.208 146 R C 0.106 176.432 176.300 0.045 0.000 0.914 146 R CA -0.024 56.049 56.100 -0.045 0.000 1.060 146 R CB 0.843 31.076 30.300 -0.112 0.000 1.015 146 R HN -0.129 nan 8.270 nan 0.000 0.498 147 V N 1.540 121.463 119.914 0.015 0.000 2.628 147 V HA 0.411 4.545 4.120 0.023 0.000 0.306 147 V C -0.249 175.780 176.094 -0.109 0.000 1.045 147 V CA -0.738 61.567 62.300 0.009 0.000 0.905 147 V CB 2.446 34.315 31.823 0.076 0.000 0.997 147 V HN 0.070 nan 8.190 nan 0.000 0.436 148 I N 5.125 125.621 120.570 -0.124 0.000 2.410 148 I HA 0.462 4.646 4.170 0.023 0.000 0.286 148 I C -0.639 175.402 176.117 -0.127 0.000 1.009 148 I CA -0.328 60.877 61.300 -0.159 0.000 1.111 148 I CB 1.808 39.698 38.000 -0.184 0.000 1.262 148 I HN 0.416 nan 8.210 nan 0.000 0.443 149 I N 6.161 126.659 120.570 -0.120 0.000 2.312 149 I HA 0.224 4.408 4.170 0.023 0.000 0.291 149 I C 0.453 176.476 176.117 -0.157 0.000 1.031 149 I CA 0.119 61.353 61.300 -0.110 0.000 1.293 149 I CB 0.960 38.913 38.000 -0.077 0.000 1.403 149 I HN 0.611 nan 8.210 nan 0.000 0.484 150 S N 4.182 119.767 115.700 -0.191 0.000 2.689 150 S HA 0.860 5.344 4.470 0.023 0.000 0.306 150 S C -0.472 174.026 174.600 -0.171 0.000 1.104 150 S CA -0.708 57.328 58.200 -0.275 0.000 0.973 150 S CB 2.322 65.230 63.200 -0.487 0.000 1.121 150 S HN 0.574 nan 8.310 nan 0.000 0.523 151 S N -0.753 114.849 115.700 -0.163 0.000 2.622 151 S HA 0.470 4.954 4.470 0.023 0.000 0.275 151 S C -1.008 173.574 174.600 -0.031 0.000 1.112 151 S CA -0.686 57.479 58.200 -0.058 0.000 0.837 151 S CB 0.155 63.386 63.200 0.052 0.000 1.082 151 S HN 0.596 nan 8.310 nan 0.000 0.456 152 F N 1.889 121.884 119.950 0.076 0.000 2.615 152 F HA 0.323 4.866 4.527 0.026 0.000 0.297 152 F C 1.463 177.206 175.800 -0.096 0.000 1.124 152 F CA 0.207 58.231 58.000 0.042 0.000 1.451 152 F CB 0.182 39.201 39.000 0.031 0.000 1.103 152 F HN 0.488 nan 8.300 nan 0.000 0.569 153 N N 0.218 119.018 118.700 0.167 0.000 2.521 153 N HA 0.020 4.774 4.740 0.023 0.000 0.236 153 N C 0.556 176.185 175.510 0.199 0.000 1.067 153 N CA 0.157 53.291 53.050 0.140 0.000 0.939 153 N CB -0.262 38.321 38.487 0.159 0.000 1.201 153 N HN 0.340 nan 8.380 nan 0.000 0.511 154 H N 1.836 120.978 119.070 0.120 0.000 2.546 154 H HA -0.069 4.501 4.556 0.023 0.000 0.277 154 H C 0.462 175.768 175.328 -0.036 0.000 1.004 154 H CA 0.738 56.788 56.048 0.004 0.000 1.231 154 H CB 0.351 30.075 29.762 -0.063 0.000 1.382 154 H HN 0.584 nan 8.280 nan 0.000 0.580 155 Y N 0.101 120.476 120.300 0.126 0.000 2.242 155 Y HA -0.227 4.336 4.550 0.022 0.000 0.291 155 Y C 2.925 178.863 175.900 0.065 0.000 1.137 155 Y CA 1.174 59.320 58.100 0.078 0.000 1.181 155 Y CB -0.031 38.459 38.460 0.050 0.000 0.989 155 Y HN 0.152 nan 8.280 nan 0.000 0.527 156 S N 0.041 115.875 115.700 0.223 0.000 2.368 156 S HA -0.142 4.341 4.470 0.023 0.000 0.224 156 S C 1.917 176.572 174.600 0.092 0.000 1.029 156 S CA 1.126 59.408 58.200 0.137 0.000 0.988 156 S CB -0.473 62.798 63.200 0.119 0.000 0.838 156 S HN 0.441 nan 8.310 nan 0.000 0.462 157 L N 0.889 122.163 121.223 0.086 0.000 2.141 157 L HA 0.031 4.384 4.340 0.023 0.000 0.209 157 L C 2.847 179.732 176.870 0.024 0.000 1.094 157 L CA 1.223 56.085 54.840 0.037 0.000 0.763 157 L CB -0.486 41.584 42.059 0.018 0.000 0.908 157 L HN 0.329 nan 8.230 nan 0.000 0.437 158 R N 0.366 120.887 120.500 0.035 0.000 2.092 158 R HA -0.162 4.191 4.340 0.023 0.000 0.231 158 R C 1.759 178.082 176.300 0.038 0.000 1.119 158 R CA 1.686 57.799 56.100 0.021 0.000 0.970 158 R CB -0.031 30.273 30.300 0.007 0.000 0.864 158 R HN 0.285 nan 8.270 nan 0.000 0.440 159 D N -0.146 120.289 120.400 0.059 0.000 2.117 159 D HA -0.118 4.536 4.640 0.023 0.000 0.198 159 D C 1.934 178.257 176.300 0.037 0.000 0.982 159 D CA 1.045 55.078 54.000 0.055 0.000 0.828 159 D CB -0.150 40.690 40.800 0.066 0.000 0.967 159 D HN 0.071 nan 8.370 nan 0.000 0.464 160 V N 0.918 120.848 119.914 0.028 0.000 2.295 160 V HA -0.247 3.887 4.120 0.023 0.000 0.246 160 V C 2.364 178.458 176.094 -0.000 0.000 1.049 160 V CA 1.550 63.855 62.300 0.008 0.000 1.024 160 V CB -0.374 31.445 31.823 -0.006 0.000 0.648 160 V HN 0.086 nan 8.190 nan 0.000 0.447 161 K N 0.694 121.096 120.400 0.003 0.000 2.097 161 K HA -0.150 4.184 4.320 0.023 0.000 0.206 161 K C 2.035 178.650 176.600 0.024 0.000 1.049 161 K CA 1.589 57.880 56.287 0.007 0.000 0.933 161 K CB -0.307 32.198 32.500 0.008 0.000 0.717 161 K HN 0.384 nan 8.250 nan 0.000 0.442 162 K N -0.508 119.909 120.400 0.029 0.000 2.057 162 K HA 0.008 4.342 4.320 0.023 0.000 0.206 162 K C 2.071 178.696 176.600 0.042 0.000 1.050 162 K CA 1.664 57.972 56.287 0.036 0.000 0.935 162 K CB -0.054 32.468 32.500 0.036 0.000 0.715 162 K HN 0.184 nan 8.250 nan 0.000 0.439 163 M N -0.549 119.075 119.600 0.040 0.000 2.447 163 M HA 0.042 4.536 4.480 0.023 0.000 0.264 163 M C 0.252 176.592 176.300 0.067 0.000 1.095 163 M CA 0.401 55.729 55.300 0.048 0.000 1.125 163 M CB 0.731 33.355 32.600 0.040 0.000 1.389 163 M HN -0.026 nan 8.290 nan 0.000 0.459 164 A N 0.090 122.941 122.820 0.052 0.000 3.007 164 A HA 0.461 4.795 4.320 0.023 0.000 0.314 164 A C -2.275 175.317 177.584 0.014 0.000 1.153 164 A CA -0.985 51.089 52.037 0.060 0.000 0.780 164 A CB 0.063 19.018 19.000 -0.075 0.000 1.258 164 A HN 0.030 nan 8.150 nan 0.000 0.460 165 P HA -0.216 nan 4.420 nan 0.000 0.219 165 P C 1.211 178.581 177.300 0.117 0.000 1.146 165 P CA 1.678 64.845 63.100 0.113 0.000 0.808 165 P CB -0.100 31.672 31.700 0.120 0.000 0.779 166 H N -1.577 117.497 119.070 0.005 0.000 2.529 166 H HA 0.099 4.656 4.556 0.001 0.000 0.277 166 H C 0.727 176.046 175.328 -0.016 0.000 0.999 166 H CA 0.120 56.167 56.048 -0.002 0.000 1.256 166 H CB -1.225 28.533 29.762 -0.006 0.000 1.402 166 H HN 0.136 nan 8.280 nan 0.000 0.566 167 L N 2.045 123.038 121.223 -0.383 0.000 2.397 167 L HA 0.179 4.533 4.340 0.023 0.000 0.271 167 L C 0.381 177.163 176.870 -0.147 0.000 1.148 167 L CA -0.297 54.373 54.840 -0.284 0.000 0.825 167 L CB 0.884 42.761 42.059 -0.303 0.000 1.117 167 L HN 0.025 nan 8.230 nan 0.000 0.456 168 K N 4.356 124.660 120.400 -0.161 0.000 2.234 168 K HA 0.481 4.815 4.320 0.023 0.000 0.282 168 K C -0.558 175.992 176.600 -0.083 0.000 1.039 168 K CA -0.302 55.901 56.287 -0.140 0.000 0.928 168 K CB 1.078 33.339 32.500 -0.398 0.000 1.039 168 K HN 0.462 nan 8.250 nan 0.000 0.470 169 I N -1.659 118.908 120.570 -0.005 0.000 2.474 169 I HA 0.597 4.780 4.170 0.023 0.000 0.294 169 I C -0.079 176.030 176.117 -0.013 0.000 1.005 169 I CA -0.883 60.395 61.300 -0.036 0.000 1.113 169 I CB 2.113 40.089 38.000 -0.041 0.000 1.289 169 I HN 0.521 nan 8.210 nan 0.000 0.436 170 G N 6.629 115.336 108.800 -0.155 0.000 2.478 170 G HA2 0.612 4.586 3.960 0.023 0.000 0.317 170 G HA3 0.612 4.586 3.960 0.023 0.000 0.317 170 G C -0.794 173.892 174.900 -0.357 0.000 1.259 170 G CA -0.822 44.106 45.100 -0.286 0.000 0.933 170 G HN 0.632 nan 8.290 nan 0.000 0.478 171 L N 3.006 124.127 121.223 -0.170 0.000 2.283 171 L HA 0.323 4.677 4.340 0.023 0.000 0.287 171 L C 0.142 177.074 176.870 0.104 0.000 1.073 171 L CA -0.460 54.271 54.840 -0.182 0.000 0.822 171 L CB 0.887 42.726 42.059 -0.367 0.000 1.186 171 L HN 0.235 nan 8.230 nan 0.000 0.436 172 L N 5.195 126.437 121.223 0.031 0.000 2.349 172 L HA 0.399 4.753 4.340 0.023 0.000 0.275 172 L C -0.573 176.435 176.870 0.230 0.000 1.115 172 L CA -0.235 54.531 54.840 -0.124 0.000 0.820 172 L CB 0.689 42.144 42.059 -1.007 0.000 1.135 172 L HN 0.499 nan 8.230 nan 0.000 0.445 173 Y N 0.743 121.255 120.300 0.353 0.000 2.565 173 Y HA 0.309 4.872 4.550 0.021 0.000 0.330 173 Y C -0.284 175.998 175.900 0.636 0.000 1.150 173 Y CA -0.953 57.474 58.100 0.545 0.000 1.055 173 Y CB 1.374 40.069 38.460 0.392 0.000 1.337 173 Y HN 0.509 nan 8.280 nan 0.000 0.457 174 Q N 1.420 121.607 119.800 0.645 0.000 2.353 174 Q HA 0.253 4.607 4.340 0.023 0.000 0.240 174 Q C 0.005 176.188 176.000 0.305 0.000 0.868 174 Q CA 0.275 56.277 55.803 0.332 0.000 0.944 174 Q CB 0.495 29.336 28.738 0.172 0.000 1.104 174 Q HN 0.848 nan 8.270 nan 0.000 0.531 175 C N 1.026 120.572 119.300 0.410 0.000 2.611 175 C HA 0.458 4.931 4.460 0.023 0.000 0.416 175 C C 1.301 176.502 174.990 0.352 0.000 1.366 175 C CA -0.518 58.680 59.018 0.301 0.000 1.761 175 C CB -0.491 27.388 27.740 0.232 0.000 2.619 175 C HN 0.496 nan 8.230 nan 0.000 0.606 176 G N 4.091 113.021 108.800 0.217 0.000 3.102 176 G HA2 0.403 4.377 3.960 0.023 0.000 0.264 176 G HA3 0.403 4.377 3.960 0.023 0.000 0.264 176 G C 0.077 175.059 174.900 0.136 0.000 0.788 176 G CA -0.530 44.690 45.100 0.200 0.000 2.029 176 G HN 0.812 nan 8.290 nan 0.000 0.608 177 L N 1.005 122.306 121.223 0.130 0.000 2.416 177 L HA 0.188 4.542 4.340 0.023 0.000 0.272 177 L C 0.254 177.098 176.870 -0.043 0.000 1.161 177 L CA -0.518 54.301 54.840 -0.036 0.000 0.845 177 L CB 1.245 43.140 42.059 -0.274 0.000 1.119 177 L HN -0.016 nan 8.230 nan 0.000 0.464 178 V N 2.901 122.762 119.914 -0.088 0.000 2.439 178 V HA 0.104 4.238 4.120 0.023 0.000 0.282 178 V C 0.363 176.277 176.094 -0.301 0.000 1.039 178 V CA -0.489 61.738 62.300 -0.121 0.000 0.913 178 V CB 0.982 32.764 31.823 -0.068 0.000 0.983 178 V HN 0.895 nan 8.190 nan 0.000 0.460 179 E N 4.206 124.072 120.200 -0.558 0.000 2.210 179 E HA -0.186 4.178 4.350 0.023 0.000 0.201 179 E C -1.791 174.122 176.600 -1.146 0.000 1.339 179 E CA 0.479 56.018 56.400 -1.436 0.000 0.699 179 E CB -0.517 28.635 29.700 -0.914 0.000 1.126 179 E HN 0.696 nan 8.360 nan 0.000 0.355 180 P HA -0.145 nan 4.420 nan 0.000 0.237 180 P C 1.047 178.189 177.300 -0.264 0.000 1.178 180 P CA 0.860 63.728 63.100 -0.386 0.000 0.766 180 P CB -0.299 31.227 31.700 -0.290 0.000 0.876 181 W N -0.335 120.866 121.300 -0.166 0.000 2.465 181 W HA -0.082 4.590 4.660 0.021 0.000 0.268 181 W C 1.902 178.321 176.519 -0.167 0.000 1.242 181 W CA 0.632 57.872 57.345 -0.174 0.000 1.248 181 W CB -2.154 27.180 29.460 -0.209 0.000 1.118 181 W HN -0.021 nan 8.180 nan 0.000 0.587 182 H N 0.866 119.842 119.070 -0.158 0.000 2.326 182 H HA -0.152 4.418 4.556 0.023 0.000 0.301 182 H C 2.125 177.428 175.328 -0.042 0.000 1.081 182 H CA 2.046 58.062 56.048 -0.054 0.000 1.334 182 H CB -0.992 28.674 29.762 -0.159 0.000 1.385 182 H HN 0.353 nan 8.280 nan 0.000 0.504 183 M N 0.803 120.413 119.600 0.017 0.000 2.117 183 M HA -0.124 4.370 4.480 0.023 0.000 0.262 183 M C 2.478 178.768 176.300 -0.017 0.000 1.065 183 M CA 1.836 57.124 55.300 -0.020 0.000 1.114 183 M CB -0.186 32.370 32.600 -0.073 0.000 1.361 183 M HN 0.188 nan 8.290 nan 0.000 0.408 184 A N 1.061 123.877 122.820 -0.007 0.000 1.883 184 A HA -0.149 4.185 4.320 0.023 0.000 0.217 184 A C 2.058 179.663 177.584 0.036 0.000 1.186 184 A CA 1.824 53.867 52.037 0.011 0.000 0.624 184 A CB -1.104 17.932 19.000 0.060 0.000 0.822 184 A HN 0.634 nan 8.150 nan 0.000 0.444 185 L N -1.188 120.077 121.223 0.070 0.000 2.056 185 L HA -0.165 4.189 4.340 0.023 0.000 0.207 185 L C 2.836 179.739 176.870 0.055 0.000 1.078 185 L CA 1.339 56.224 54.840 0.074 0.000 0.749 185 L CB -0.433 41.693 42.059 0.111 0.000 0.901 185 L HN 0.336 nan 8.230 nan 0.000 0.433 186 R N -0.398 120.131 120.500 0.048 0.000 2.120 186 R HA -0.079 4.274 4.340 0.023 0.000 0.234 186 R C 1.986 178.293 176.300 0.011 0.000 1.123 186 R CA 1.134 57.251 56.100 0.029 0.000 0.975 186 R CB -0.180 30.132 30.300 0.020 0.000 0.866 186 R HN 0.393 nan 8.270 nan 0.000 0.446 187 M N 0.084 119.683 119.600 -0.001 0.000 2.495 187 M HA 0.040 4.534 4.480 0.023 0.000 0.237 187 M C -0.389 175.913 176.300 0.003 0.000 1.131 187 M CA 0.556 55.846 55.300 -0.016 0.000 1.032 187 M CB 0.359 32.926 32.600 -0.054 0.000 1.513 187 M HN 0.085 nan 8.290 nan 0.000 0.488 188 E N 0.018 120.231 120.200 0.023 0.000 2.513 188 E HA -0.167 4.197 4.350 0.023 0.000 0.257 188 E C -0.127 176.504 176.600 0.052 0.000 1.098 188 E CA 0.087 56.511 56.400 0.041 0.000 0.752 188 E CB -1.400 28.325 29.700 0.041 0.000 1.324 188 E HN 0.598 nan 8.360 nan 0.000 0.403 189 A N 0.089 122.935 122.820 0.043 0.000 2.388 189 A HA 0.281 4.615 4.320 0.023 0.000 0.257 189 A C 0.430 178.088 177.584 0.124 0.000 1.095 189 A CA 0.086 52.160 52.037 0.062 0.000 0.791 189 A CB 0.278 19.287 19.000 0.015 0.000 1.029 189 A HN 0.414 nan 8.150 nan 0.000 0.489 190 Y N 2.623 122.947 120.300 0.039 0.000 2.286 190 Y HA 0.077 4.659 4.550 0.052 0.000 0.293 190 Y C 0.989 176.972 175.900 0.138 0.000 1.124 190 Y CA 1.501 59.646 58.100 0.075 0.000 1.178 190 Y CB 0.147 38.643 38.460 0.060 0.000 1.010 190 Y HN 0.752 nan 8.280 nan 0.000 0.536 191 S N -0.885 114.944 115.700 0.215 0.000 2.607 191 S HA 0.583 5.067 4.470 0.023 0.000 0.273 191 S C -1.514 173.290 174.600 0.339 0.000 1.148 191 S CA -1.039 57.321 58.200 0.266 0.000 0.833 191 S CB 1.797 65.331 63.200 0.557 0.000 1.130 191 S HN 0.090 nan 8.310 nan 0.000 0.470 192 L N 1.655 123.116 121.223 0.395 0.000 2.341 192 L HA 0.515 4.868 4.340 0.023 0.000 0.278 192 L C -0.522 176.677 176.870 0.549 0.000 1.005 192 L CA -0.566 54.541 54.840 0.445 0.000 0.818 192 L CB 1.576 43.888 42.059 0.421 0.000 1.259 192 L HN 0.813 nan 8.230 nan 0.000 0.418 193 H N 3.373 122.601 119.070 0.263 0.000 2.539 193 H HA 0.268 4.836 4.556 0.020 0.000 0.247 193 H C -2.405 173.043 175.328 0.199 0.000 1.363 193 H CA -1.856 54.359 56.048 0.279 0.000 1.371 193 H CB 1.013 30.900 29.762 0.208 0.000 1.438 193 H HN 0.292 nan 8.280 nan 0.000 0.523 194 P HA 0.041 nan 4.420 nan 0.000 0.284 194 P C -0.180 176.799 177.300 -0.536 0.000 1.258 194 P CA -0.719 62.058 63.100 -0.539 0.000 0.824 194 P CB 0.944 32.291 31.700 -0.588 0.000 1.038 195 F N 3.330 122.754 119.950 -0.877 0.000 2.578 195 F HA 0.005 4.545 4.527 0.021 0.000 0.376 195 F C 1.534 176.941 175.800 -0.654 0.000 1.085 195 F CA -0.471 56.747 58.000 -1.303 0.000 1.260 195 F CB 0.061 38.457 39.000 -1.006 0.000 1.095 195 F HN 0.443 nan 8.300 nan 0.000 0.573 196 Y N 4.021 123.626 120.300 -1.159 0.000 2.365 196 Y HA -0.226 4.337 4.550 0.022 0.000 0.287 196 Y C 1.445 177.145 175.900 -0.333 0.000 1.162 196 Y CA 0.941 58.663 58.100 -0.629 0.000 1.260 196 Y CB -1.217 36.951 38.460 -0.486 0.000 0.976 196 Y HN 0.453 nan 8.280 nan 0.000 0.548 197 F N 1.615 120.842 119.950 -1.205 0.000 2.216 197 F HA -0.121 4.420 4.527 0.023 0.000 0.300 197 F C 1.641 177.274 175.800 -0.278 0.000 1.085 197 F CA 1.015 58.618 58.000 -0.661 0.000 1.326 197 F CB -1.167 37.550 39.000 -0.472 0.000 1.027 197 F HN 0.256 nan 8.300 nan 0.000 0.497 198 N N -0.208 118.477 118.700 -0.025 0.000 2.512 198 N HA -0.069 4.684 4.740 0.023 0.000 0.183 198 N C 0.197 175.729 175.510 0.036 0.000 1.073 198 N CA 0.151 53.228 53.050 0.046 0.000 0.911 198 N CB 0.059 38.595 38.487 0.081 0.000 0.964 198 N HN -0.050 nan 8.380 nan 0.000 0.447 199 I N 3.350 123.914 120.570 -0.011 0.000 2.460 199 I HA 0.080 4.264 4.170 0.023 0.000 0.297 199 I C 0.191 176.311 176.117 0.005 0.000 1.139 199 I CA 0.265 61.567 61.300 0.005 0.000 1.340 199 I CB -1.519 36.475 38.000 -0.010 0.000 1.444 199 I HN 0.120 nan 8.210 nan 0.000 0.557 200 I N 4.793 125.379 120.570 0.027 0.000 2.934 200 I HA 0.500 4.684 4.170 0.023 0.000 0.306 200 I C -2.163 173.969 176.117 0.025 0.000 1.110 200 I CA -2.273 59.039 61.300 0.019 0.000 1.019 200 I CB 1.801 39.819 38.000 0.029 0.000 1.227 200 I HN -0.016 nan 8.210 nan 0.000 0.434 201 P HA -0.245 nan 4.420 nan 0.000 0.217 201 P C 1.335 178.643 177.300 0.014 0.000 1.158 201 P CA 1.682 64.782 63.100 0.001 0.000 0.887 201 P CB 0.159 31.857 31.700 -0.003 0.000 0.792 202 E N -0.891 119.338 120.200 0.049 0.000 2.085 202 E HA -0.215 4.149 4.350 0.023 0.000 0.194 202 E C 1.862 178.551 176.600 0.149 0.000 0.994 202 E CA 0.933 57.389 56.400 0.095 0.000 0.801 202 E CB -0.501 29.279 29.700 0.133 0.000 0.743 202 E HN 0.051 nan 8.360 nan 0.000 0.453 203 L N 0.295 121.625 121.223 0.179 0.000 2.056 203 L HA -0.123 4.231 4.340 0.023 0.000 0.207 203 L C 2.238 179.165 176.870 0.095 0.000 1.078 203 L CA 1.248 56.247 54.840 0.264 0.000 0.749 203 L CB -0.379 41.815 42.059 0.226 0.000 0.901 203 L HN 0.008 nan 8.230 nan 0.000 0.433 204 V N -0.084 119.842 119.914 0.019 0.000 2.295 204 V HA -0.276 3.858 4.120 0.023 0.000 0.246 204 V C 2.637 178.655 176.094 -0.127 0.000 1.049 204 V CA 1.899 64.170 62.300 -0.048 0.000 1.024 204 V CB -0.736 31.059 31.823 -0.047 0.000 0.648 204 V HN 0.568 nan 8.190 nan 0.000 0.447 205 E N 1.065 121.183 120.200 -0.138 0.000 2.077 205 E HA -0.140 4.224 4.350 0.023 0.000 0.193 205 E C 2.193 178.561 176.600 -0.386 0.000 0.989 205 E CA 1.751 58.032 56.400 -0.199 0.000 0.800 205 E CB -0.847 28.769 29.700 -0.139 0.000 0.746 205 E HN 0.464 nan 8.360 nan 0.000 0.452 206 G N -0.394 108.031 108.800 -0.626 0.000 2.422 206 G HA2 -0.265 3.708 3.960 0.023 0.000 0.218 206 G HA3 -0.265 3.708 3.960 0.023 0.000 0.218 206 G C 1.809 175.944 174.900 -1.275 0.000 1.146 206 G CA 0.963 45.149 45.100 -1.524 0.000 0.769 206 G HN 0.436 nan 8.290 nan 0.000 0.547 207 C N 0.207 119.149 119.300 -0.598 0.000 2.457 207 C HA 0.135 4.608 4.460 0.023 0.000 0.278 207 C C 2.842 177.681 174.990 -0.253 0.000 1.309 207 C CA 0.556 59.409 59.018 -0.275 0.000 1.735 207 C CB -0.224 27.483 27.740 -0.055 0.000 1.992 207 C HN 0.297 nan 8.230 nan 0.000 0.493 208 K N 1.130 121.383 120.400 -0.245 0.000 2.097 208 K HA -0.062 4.271 4.320 0.023 0.000 0.205 208 K C 1.909 178.391 176.600 -0.196 0.000 1.050 208 K CA 1.024 57.198 56.287 -0.187 0.000 0.938 208 K CB -0.341 32.065 32.500 -0.157 0.000 0.718 208 K HN 0.420 nan 8.250 nan 0.000 0.442 209 K N 0.809 121.049 120.400 -0.266 0.000 2.365 209 K HA -0.001 4.333 4.320 0.023 0.000 0.199 209 K C 1.080 177.554 176.600 -0.210 0.000 1.045 209 K CA 0.546 56.694 56.287 -0.231 0.000 0.962 209 K CB 0.084 32.420 32.500 -0.273 0.000 0.759 209 K HN 0.182 nan 8.250 nan 0.000 0.469 210 N N -0.444 118.107 118.700 -0.248 0.000 2.184 210 N HA 0.026 4.780 4.740 0.023 0.000 0.206 210 N C 0.484 175.937 175.510 -0.094 0.000 1.151 210 N CA 0.595 53.551 53.050 -0.156 0.000 0.878 210 N CB 1.366 39.747 38.487 -0.177 0.000 1.014 210 N HN 0.224 nan 8.380 nan 0.000 0.512 211 G N 1.065 109.798 108.800 -0.111 0.000 2.160 211 G HA2 -0.254 3.720 3.960 0.023 0.000 0.251 211 G HA3 -0.254 3.720 3.960 0.023 0.000 0.251 211 G C -0.063 174.773 174.900 -0.105 0.000 1.008 211 G CA 0.166 45.211 45.100 -0.092 0.000 0.724 211 G HN 0.163 nan 8.290 nan 0.000 0.514 212 V N 0.373 120.230 119.914 -0.096 0.000 2.383 212 V HA 0.448 4.582 4.120 0.023 0.000 0.275 212 V C 0.754 176.791 176.094 -0.096 0.000 1.036 212 V CA -0.704 61.552 62.300 -0.073 0.000 0.889 212 V CB 1.458 33.296 31.823 0.025 0.000 0.985 212 V HN 0.318 nan 8.190 nan 0.000 0.459 213 K N 4.176 124.479 120.400 -0.163 0.000 2.219 213 K HA 0.567 4.901 4.320 0.023 0.000 0.258 213 K C -0.715 175.889 176.600 0.007 0.000 1.008 213 K CA 0.071 56.279 56.287 -0.132 0.000 0.928 213 K CB 0.582 32.979 32.500 -0.172 0.000 0.983 213 K HN 0.524 nan 8.250 nan 0.000 0.484 214 L N 2.902 124.052 121.223 -0.123 0.000 2.381 214 L HA 0.444 4.798 4.340 0.023 0.000 0.274 214 L C -1.115 175.560 176.870 -0.324 0.000 0.988 214 L CA -0.459 54.335 54.840 -0.076 0.000 0.824 214 L CB 0.902 42.918 42.059 -0.070 0.000 1.263 214 L HN 0.536 nan 8.230 nan 0.000 0.410 215 F N 4.486 124.345 119.950 -0.152 0.000 2.564 215 F HA 0.326 4.872 4.527 0.033 0.000 0.361 215 F C -2.029 173.712 175.800 -0.098 0.000 1.161 215 F CA -1.850 56.005 58.000 -0.240 0.000 1.198 215 F CB 1.097 39.717 39.000 -0.634 0.000 1.424 215 F HN 0.217 nan 8.300 nan 0.000 0.517 216 P HA 0.032 nan 4.420 nan 0.000 0.269 216 P C -0.638 176.769 177.300 0.179 0.000 1.215 216 P CA 0.073 63.204 63.100 0.052 0.000 0.780 216 P CB 1.202 32.883 31.700 -0.032 0.000 0.898 217 W N -0.409 120.928 121.300 0.061 0.000 3.505 217 W HA 0.354 5.029 4.660 0.026 0.000 0.338 217 W C -1.139 175.469 176.519 0.148 0.000 1.159 217 W CA -0.843 56.532 57.345 0.050 0.000 0.981 217 W CB -0.658 28.844 29.460 0.069 0.000 1.575 217 W HN 0.036 nan 8.180 nan 0.000 0.608 218 T N 2.478 117.306 114.554 0.456 0.000 2.754 218 T HA 0.245 4.608 4.350 0.023 0.000 0.282 218 T C 0.140 174.757 174.700 -0.138 0.000 0.923 218 T CA 0.009 62.196 62.100 0.145 0.000 1.164 218 T CB -0.029 68.873 68.868 0.057 0.000 0.873 218 T HN 0.254 nan 8.240 nan 0.000 0.537 219 V N 4.537 124.294 119.914 -0.262 0.000 2.339 219 V HA 0.182 4.316 4.120 0.023 0.000 0.261 219 V C 0.380 176.332 176.094 -0.237 0.000 1.058 219 V CA -0.305 61.716 62.300 -0.465 0.000 0.897 219 V CB 0.738 32.301 31.823 -0.433 0.000 1.052 219 V HN 0.782 nan 8.190 nan 0.000 0.480 220 D N 2.520 122.798 120.400 -0.203 0.000 2.422 220 D HA 0.129 4.783 4.640 0.023 0.000 0.218 220 D C 0.975 177.235 176.300 -0.067 0.000 1.047 220 D CA 0.265 54.215 54.000 -0.083 0.000 0.885 220 D CB 0.428 41.216 40.800 -0.020 0.000 1.035 220 D HN 0.419 nan 8.370 nan 0.000 0.502 221 R N 1.449 121.896 120.500 -0.088 0.000 2.390 221 R HA 0.193 4.547 4.340 0.023 0.000 0.291 221 R C 1.367 177.632 176.300 -0.058 0.000 1.070 221 R CA -0.209 55.864 56.100 -0.045 0.000 1.014 221 R CB 1.657 31.951 30.300 -0.011 0.000 1.007 221 R HN -0.081 nan 8.270 nan 0.000 0.466 222 K N 2.588 122.969 120.400 -0.032 0.000 2.044 222 K HA -0.282 4.052 4.320 0.023 0.000 0.210 222 K C 1.594 178.173 176.600 -0.035 0.000 1.049 222 K CA 1.906 58.175 56.287 -0.030 0.000 0.927 222 K CB 0.097 32.588 32.500 -0.015 0.000 0.713 222 K HN 0.618 nan 8.250 nan 0.000 0.443 223 E N 0.252 120.437 120.200 -0.025 0.000 2.085 223 E HA -0.218 4.145 4.350 0.023 0.000 0.194 223 E C 1.370 177.951 176.600 -0.033 0.000 0.994 223 E CA 1.715 58.102 56.400 -0.022 0.000 0.801 223 E CB 0.049 29.743 29.700 -0.009 0.000 0.743 223 E HN 0.363 nan 8.360 nan 0.000 0.453 224 D N -0.048 120.322 120.400 -0.049 0.000 2.183 224 D HA -0.132 4.521 4.640 0.023 0.000 0.203 224 D C 2.038 178.269 176.300 -0.115 0.000 0.969 224 D CA 0.877 54.830 54.000 -0.078 0.000 0.842 224 D CB -0.168 40.529 40.800 -0.172 0.000 0.957 224 D HN 0.326 nan 8.370 nan 0.000 0.484 225 M N 0.566 120.097 119.600 -0.115 0.000 2.117 225 M HA -0.143 4.351 4.480 0.023 0.000 0.262 225 M C 2.047 178.307 176.300 -0.066 0.000 1.065 225 M CA 1.382 56.623 55.300 -0.098 0.000 1.114 225 M CB -0.210 32.345 32.600 -0.075 0.000 1.361 225 M HN -0.042 nan 8.290 nan 0.000 0.408 226 E N -0.269 119.901 120.200 -0.051 0.000 2.110 226 E HA -0.218 4.146 4.350 0.023 0.000 0.193 226 E C 2.081 178.658 176.600 -0.039 0.000 0.988 226 E CA 0.994 57.370 56.400 -0.039 0.000 0.804 226 E CB -0.170 29.512 29.700 -0.030 0.000 0.745 226 E HN 0.393 nan 8.360 nan 0.000 0.458 227 R N 0.173 120.649 120.500 -0.040 0.000 2.090 227 R HA -0.082 4.272 4.340 0.023 0.000 0.228 227 R C 2.146 178.423 176.300 -0.039 0.000 1.110 227 R CA 0.984 57.063 56.100 -0.034 0.000 0.973 227 R CB 0.103 30.389 30.300 -0.025 0.000 0.869 227 R HN 0.103 nan 8.270 nan 0.000 0.440 228 M N 0.281 119.851 119.600 -0.050 0.000 2.175 228 M HA -0.110 4.383 4.480 0.023 0.000 0.264 228 M C 2.188 178.449 176.300 -0.064 0.000 1.063 228 M CA 1.405 56.669 55.300 -0.059 0.000 1.119 228 M CB -0.561 31.991 32.600 -0.079 0.000 1.377 228 M HN 0.197 nan 8.290 nan 0.000 0.415 229 I N -0.243 120.292 120.570 -0.059 0.000 2.252 229 I HA -0.296 3.887 4.170 0.023 0.000 0.245 229 I C 2.584 178.671 176.117 -0.051 0.000 1.102 229 I CA 1.162 62.429 61.300 -0.055 0.000 1.385 229 I CB -0.418 37.555 38.000 -0.045 0.000 1.064 229 I HN 0.306 nan 8.210 nan 0.000 0.414 230 K N 1.301 121.675 120.400 -0.044 0.000 2.097 230 K HA -0.156 4.178 4.320 0.023 0.000 0.205 230 K C 2.161 178.735 176.600 -0.043 0.000 1.050 230 K CA 1.376 57.640 56.287 -0.039 0.000 0.938 230 K CB -0.086 32.394 32.500 -0.034 0.000 0.718 230 K HN 0.293 nan 8.250 nan 0.000 0.442 231 A N 0.422 123.215 122.820 -0.046 0.000 2.070 231 A HA 0.017 4.351 4.320 0.023 0.000 0.220 231 A C 1.364 178.912 177.584 -0.060 0.000 1.159 231 A CA 1.386 53.395 52.037 -0.048 0.000 0.656 231 A CB -0.710 18.264 19.000 -0.044 0.000 0.800 231 A HN 0.576 nan 8.150 nan 0.000 0.453 232 G N -0.833 107.927 108.800 -0.068 0.000 2.212 232 G HA2 -0.076 3.898 3.960 0.023 0.000 0.255 232 G HA3 -0.076 3.898 3.960 0.023 0.000 0.255 232 G C 0.256 175.091 174.900 -0.109 0.000 1.062 232 G CA 0.398 45.449 45.100 -0.081 0.000 0.815 232 G HN 1.670 nan 8.290 nan 0.000 0.497 233 V N -2.873 116.966 119.914 -0.125 0.000 3.051 233 V HA 0.415 4.549 4.120 0.023 0.000 0.306 233 V C 1.370 177.312 176.094 -0.253 0.000 1.083 233 V CA 0.465 62.656 62.300 -0.181 0.000 1.104 233 V CB 0.999 32.714 31.823 -0.180 0.000 1.027 233 V HN 0.182 nan 8.190 nan 0.000 0.483 234 D N 2.137 122.304 120.400 -0.389 0.000 2.178 234 D HA 0.148 4.802 4.640 0.023 0.000 0.202 234 D C 0.787 176.732 176.300 -0.592 0.000 0.974 234 D CA 1.939 55.653 54.000 -0.477 0.000 0.841 234 D CB 0.395 40.849 40.800 -0.576 0.000 0.953 234 D HN 0.916 nan 8.370 nan 0.000 0.478 235 G N -0.092 108.213 108.800 -0.825 0.000 2.698 235 G HA2 0.555 4.529 3.960 0.023 0.000 0.293 235 G HA3 0.555 4.529 3.960 0.023 0.000 0.293 235 G C -1.560 173.207 174.900 -0.221 0.000 1.437 235 G CA -0.663 44.150 45.100 -0.479 0.000 0.852 235 G HN -0.017 nan 8.290 nan 0.000 0.499 236 I N 0.923 121.478 120.570 -0.025 0.000 2.436 236 I HA 0.393 4.577 4.170 0.023 0.000 0.289 236 I C -0.430 175.741 176.117 0.089 0.000 1.010 236 I CA -0.696 60.611 61.300 0.012 0.000 1.098 236 I CB 2.266 40.245 38.000 -0.035 0.000 1.266 236 I HN 0.233 nan 8.210 nan 0.000 0.434 237 I N 5.166 125.813 120.570 0.129 0.000 2.325 237 I HA 0.321 4.505 4.170 0.023 0.000 0.291 237 I C 0.195 176.366 176.117 0.090 0.000 1.019 237 I CA 0.147 61.540 61.300 0.156 0.000 1.302 237 I CB 1.403 39.539 38.000 0.226 0.000 1.401 237 I HN 0.527 nan 8.210 nan 0.000 0.485 238 T N 3.321 117.934 114.554 0.099 0.000 2.916 238 T HA 0.227 4.591 4.350 0.023 0.000 0.305 238 T C 0.297 175.071 174.700 0.123 0.000 1.119 238 T CA -0.621 61.515 62.100 0.061 0.000 1.008 238 T CB 1.500 70.380 68.868 0.020 0.000 1.129 238 T HN 0.537 nan 8.240 nan 0.000 0.480 239 D N 1.643 122.105 120.400 0.103 0.000 2.347 239 D HA 0.060 4.714 4.640 0.023 0.000 0.213 239 D C 0.009 176.348 176.300 0.065 0.000 0.985 239 D CA 0.601 54.673 54.000 0.121 0.000 0.879 239 D CB 0.419 41.289 40.800 0.117 0.000 0.919 239 D HN 0.509 nan 8.370 nan 0.000 0.526 240 D N 0.174 120.602 120.400 0.048 0.000 2.517 240 D HA 0.105 4.758 4.640 0.023 0.000 0.301 240 D C -1.630 174.691 176.300 0.036 0.000 1.202 240 D CA -2.069 51.951 54.000 0.034 0.000 0.910 240 D CB 1.348 42.160 40.800 0.020 0.000 1.021 240 D HN -0.088 nan 8.370 nan 0.000 0.499 241 P HA -0.175 nan 4.420 nan 0.000 0.216 241 P C 1.338 178.666 177.300 0.047 0.000 1.150 241 P CA 0.830 63.965 63.100 0.058 0.000 0.837 241 P CB 0.637 32.389 31.700 0.086 0.000 0.786 242 E N -0.261 119.965 120.200 0.043 0.000 2.070 242 E HA -0.160 4.204 4.350 0.023 0.000 0.197 242 E C 1.800 178.415 176.600 0.026 0.000 1.004 242 E CA 2.077 58.498 56.400 0.036 0.000 0.805 242 E CB -0.383 29.337 29.700 0.033 0.000 0.744 242 E HN 0.142 nan 8.360 nan 0.000 0.451 243 T N 1.230 115.796 114.554 0.020 0.000 2.777 243 T HA -0.147 4.216 4.350 0.023 0.000 0.266 243 T C 1.765 176.468 174.700 0.006 0.000 1.040 243 T CA 1.074 63.180 62.100 0.011 0.000 1.141 243 T CB -0.238 68.633 68.868 0.006 0.000 0.868 243 T HN 0.113 nan 8.240 nan 0.000 0.444 244 L N 0.978 122.204 121.223 0.006 0.000 2.056 244 L HA 0.107 4.461 4.340 0.023 0.000 0.207 244 L C 2.143 179.017 176.870 0.007 0.000 1.078 244 L CA 1.399 56.238 54.840 -0.000 0.000 0.749 244 L CB -0.624 41.434 42.059 -0.001 0.000 0.901 244 L HN 0.240 nan 8.230 nan 0.000 0.433 245 I N -0.023 120.559 120.570 0.020 0.000 2.151 245 I HA -0.359 3.825 4.170 0.023 0.000 0.243 245 I C 2.061 178.189 176.117 0.017 0.000 1.080 245 I CA 1.413 62.728 61.300 0.025 0.000 1.339 245 I CB -0.537 37.487 38.000 0.039 0.000 1.039 245 I HN 0.384 nan 8.210 nan 0.000 0.409 246 N N 0.654 119.363 118.700 0.015 0.000 2.166 246 N HA -0.124 4.630 4.740 0.023 0.000 0.186 246 N C 1.879 177.392 175.510 0.004 0.000 1.019 246 N CA 1.241 54.298 53.050 0.010 0.000 0.856 246 N CB -0.339 38.154 38.487 0.010 0.000 0.993 246 N HN 0.334 nan 8.380 nan 0.000 0.426 247 L N -0.128 121.095 121.223 -0.000 0.000 2.044 247 L HA -0.060 4.293 4.340 0.023 0.000 0.205 247 L C 2.150 179.015 176.870 -0.008 0.000 1.075 247 L CA 0.615 55.451 54.840 -0.007 0.000 0.747 247 L CB -0.393 41.658 42.059 -0.013 0.000 0.903 247 L HN -0.043 nan 8.230 nan 0.000 0.435 248 V N -0.075 119.835 119.914 -0.007 0.000 2.407 248 V HA -0.254 3.880 4.120 0.023 0.000 0.248 248 V C 2.359 178.451 176.094 -0.003 0.000 1.055 248 V CA 1.696 63.991 62.300 -0.008 0.000 1.049 248 V CB -0.624 31.196 31.823 -0.005 0.000 0.662 248 V HN 0.410 nan 8.190 nan 0.000 0.455 249 R N -0.297 120.205 120.500 0.003 0.000 2.313 249 R HA 0.079 4.433 4.340 0.023 0.000 0.199 249 R C 0.632 176.933 176.300 0.002 0.000 0.958 249 R CA -0.001 56.102 56.100 0.006 0.000 1.047 249 R CB -0.075 30.232 30.300 0.012 0.000 0.955 249 R HN 0.440 nan 8.270 nan 0.000 0.481 250 K N -0.523 119.877 120.400 -0.001 0.000 3.071 250 K HA -0.217 4.117 4.320 0.023 0.000 0.265 250 K C 0.540 177.140 176.600 0.000 0.000 1.060 250 K CA 0.351 56.637 56.287 -0.002 0.000 0.767 250 K CB -1.709 30.789 32.500 -0.004 0.000 1.241 250 K HN 0.619 nan 8.250 nan 0.000 0.486 251 G N -1.780 107.022 108.800 0.003 0.000 2.179 251 G HA2 -0.278 3.695 3.960 0.023 0.000 0.260 251 G HA3 -0.278 3.695 3.960 0.023 0.000 0.260 251 G C 0.410 175.313 174.900 0.006 0.000 0.977 251 G CA 0.242 45.345 45.100 0.004 0.000 0.641 251 G HN 0.791 nan 8.290 nan 0.000 0.533 252 G N 0.000 108.804 108.800 0.006 0.000 5.446 252 G HA2 0.000 3.974 3.960 0.023 0.000 0.244 252 G HA3 0.000 3.974 3.960 0.023 0.000 0.244 252 G CA 0.000 45.105 45.100 0.008 0.000 0.502 252 G HN 0.000 nan 8.290 nan 0.000 0.925