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 2d7s_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLIVDTRDVE ERVHVMRKTK LAPTVAHGVF NPEFGPAALS NKDPRLNEGV DATA SEQUENCE VLDEVIFSKH KGDTKMSAED KALFRRCAAD YASRLHSVLG TANAPLSIYE DATA SEQUENCE AIKGVDGLDA MEPDTAPGLP WALQGKRRGA LIDFENGTVG PEVEAALKLM DATA SEQUENCE EKREYKFACQ TFLKDEIRPM EKVRAGKTRI VDVLPVEHIL YTRMMIGRFC DATA SEQUENCE AQMHSNNGPQ IGSAVGCNPD VDWQRFGTHF AQYRNVWDVD YSAFDANHCS DATA SEQUENCE DAMNIMFEEV FRTEFGFHPN AEWILKTLVN TEHAYENKRI TVEGGMPSGC DATA SEQUENCE SATSIINTIL NNIYVLYALR RHYEGVELDT YTMISYGDDI VVASDYDLDF DATA SEQUENCE EALKPHFKSL GQTITPADKS DKGFVLGHSI TDVTFLKRHF HMDYGTGFYK DATA SEQUENCE PVMASKTLEA ILSFARRGTI QEKLISVAGL AVHSGPDEYR RLFEPFQGLF DATA SEQUENCE EIPSYRSLYL RWVNAVCGDA AALE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.980 174.900 0.133 0.000 0.946 1 G CA 0.000 45.168 45.100 0.113 0.000 0.502 2 L N 1.199 122.474 121.223 0.085 0.000 2.333 2 L HA 0.702 5.040 4.340 -0.003 0.000 0.280 2 L C -0.426 176.447 176.870 0.006 0.000 1.004 2 L CA -1.018 53.848 54.840 0.043 0.000 0.820 2 L CB 1.385 43.455 42.059 0.017 0.000 1.247 2 L HN 0.425 nan 8.230 nan 0.000 0.416 3 I N 6.443 127.001 120.570 -0.021 0.000 2.416 3 I HA 0.129 4.297 4.170 -0.003 0.000 0.288 3 I C 1.179 177.266 176.117 -0.049 0.000 1.051 3 I CA -0.136 61.120 61.300 -0.073 0.000 1.375 3 I CB 1.233 39.175 38.000 -0.097 0.000 1.407 3 I HN 0.631 nan 8.210 nan 0.000 0.516 4 V N 1.451 121.333 119.914 -0.053 0.000 3.644 4 V HA 0.368 4.486 4.120 -0.003 0.000 0.267 4 V C 0.147 176.212 176.094 -0.047 0.000 1.277 4 V CA 0.347 62.622 62.300 -0.042 0.000 1.096 4 V CB -0.082 31.719 31.823 -0.038 0.000 0.828 4 V HN 0.859 nan 8.190 nan 0.000 0.446 5 D N -1.074 119.288 120.400 -0.063 0.000 2.334 5 D HA 0.242 4.880 4.640 -0.003 0.000 0.182 5 D C -1.009 175.243 176.300 -0.081 0.000 1.157 5 D CA -0.082 53.881 54.000 -0.062 0.000 0.807 5 D CB 1.269 42.038 40.800 -0.052 0.000 2.649 5 D HN 0.055 nan 8.370 nan 0.000 0.494 6 T N 3.714 118.221 114.554 -0.078 0.000 2.762 6 T HA 0.485 4.833 4.350 -0.003 0.000 0.303 6 T C -0.195 174.466 174.700 -0.064 0.000 0.977 6 T CA -0.449 61.595 62.100 -0.093 0.000 0.961 6 T CB 0.481 69.298 68.868 -0.086 0.000 0.944 6 T HN 0.410 nan 8.240 nan 0.000 0.481 7 R N 2.066 122.528 120.500 -0.064 0.000 2.854 7 R HA 0.650 4.988 4.340 -0.003 0.000 0.271 7 R C -1.781 174.496 176.300 -0.038 0.000 0.994 7 R CA -0.826 55.246 56.100 -0.046 0.000 0.945 7 R CB 1.353 31.626 30.300 -0.044 0.000 1.194 7 R HN 0.298 nan 8.270 nan 0.000 0.476 8 D N 1.528 121.911 120.400 -0.028 0.000 2.425 8 D HA 0.442 5.080 4.640 -0.003 0.000 0.240 8 D C -1.374 174.912 176.300 -0.023 0.000 1.080 8 D CA -0.404 53.582 54.000 -0.022 0.000 0.836 8 D CB 2.305 43.097 40.800 -0.014 0.000 1.125 8 D HN 0.260 nan 8.370 nan 0.000 0.525 9 V N 2.076 121.975 119.914 -0.025 0.000 2.971 9 V HA 0.309 4.427 4.120 -0.003 0.000 0.309 9 V C 0.565 176.646 176.094 -0.023 0.000 1.130 9 V CA -0.537 61.748 62.300 -0.024 0.000 0.964 9 V CB 2.013 33.818 31.823 -0.029 0.000 1.029 9 V HN 0.645 nan 8.190 nan 0.000 0.427 10 E N 2.865 123.054 120.200 -0.019 0.000 3.625 10 E HA -0.288 4.060 4.350 -0.003 0.000 0.476 10 E C 0.647 177.238 176.600 -0.016 0.000 1.675 10 E CA 2.366 58.757 56.400 -0.016 0.000 1.355 10 E CB -0.789 28.901 29.700 -0.016 0.000 1.246 10 E HN 0.847 nan 8.360 nan 0.000 0.386 11 E N 0.201 120.391 120.200 -0.015 0.000 2.494 11 E HA 0.043 4.391 4.350 -0.003 0.000 0.262 11 E C 0.258 176.846 176.600 -0.021 0.000 1.294 11 E CA 0.653 57.045 56.400 -0.013 0.000 1.062 11 E CB 0.222 29.915 29.700 -0.012 0.000 0.982 11 E HN 0.319 nan 8.360 nan 0.000 0.495 12 R N 0.135 120.624 120.500 -0.018 0.000 2.510 12 R HA 0.251 4.589 4.340 -0.003 0.000 0.287 12 R C -1.883 174.396 176.300 -0.035 0.000 1.084 12 R CA -0.434 55.645 56.100 -0.035 0.000 0.934 12 R CB 1.241 31.523 30.300 -0.029 0.000 1.201 12 R HN 0.244 nan 8.270 nan 0.000 0.431 13 V N 5.283 125.143 119.914 -0.091 0.000 2.372 13 V HA 0.139 4.257 4.120 -0.003 0.000 0.261 13 V C -0.101 175.873 176.094 -0.200 0.000 1.055 13 V CA -0.667 61.542 62.300 -0.152 0.000 0.930 13 V CB 0.146 31.873 31.823 -0.161 0.000 1.031 13 V HN 0.819 nan 8.190 nan 0.000 0.479 14 H N 3.404 122.398 119.070 -0.126 0.000 3.160 14 H HA 0.359 4.913 4.556 -0.004 0.000 0.257 14 H C 0.499 175.727 175.328 -0.167 0.000 1.140 14 H CA -0.312 55.657 56.048 -0.133 0.000 1.492 14 H CB 0.557 30.270 29.762 -0.081 0.000 1.529 14 H HN 0.389 nan 8.280 nan 0.000 0.490 15 V N 1.585 121.381 119.914 -0.197 0.000 3.605 15 V HA 0.112 4.230 4.120 -0.003 0.000 0.284 15 V C 1.054 177.098 176.094 -0.083 0.000 1.386 15 V CA -0.182 61.977 62.300 -0.235 0.000 1.053 15 V CB -0.546 31.120 31.823 -0.261 0.000 0.857 15 V HN 0.788 nan 8.190 nan 0.000 0.436 16 M N 2.812 122.387 119.600 -0.041 0.000 2.269 16 M HA 0.502 4.980 4.480 -0.003 0.000 0.350 16 M C 0.049 176.365 176.300 0.026 0.000 1.429 16 M CA 0.516 55.815 55.300 -0.002 0.000 1.063 16 M CB -0.047 32.547 32.600 -0.009 0.000 1.841 16 M HN 0.628 nan 8.290 nan 0.000 0.455 17 R N 1.876 122.394 120.500 0.031 0.000 2.835 17 R HA 0.646 4.984 4.340 -0.003 0.000 0.271 17 R C -1.745 174.576 176.300 0.035 0.000 1.013 17 R CA -1.309 54.814 56.100 0.039 0.000 0.876 17 R CB 0.948 31.281 30.300 0.056 0.000 1.348 17 R HN 0.568 nan 8.270 nan 0.000 0.453 18 K N 0.160 120.581 120.400 0.036 0.000 2.177 18 K HA 0.389 4.707 4.320 -0.003 0.000 0.238 18 K C -0.664 175.956 176.600 0.033 0.000 1.015 18 K CA -0.403 55.902 56.287 0.029 0.000 0.922 18 K CB 1.618 34.134 32.500 0.027 0.000 1.127 18 K HN 0.547 nan 8.250 nan 0.000 0.469 19 T N 0.111 114.679 114.554 0.022 0.000 2.837 19 T HA 0.212 4.560 4.350 -0.003 0.000 0.285 19 T C 0.308 175.026 174.700 0.030 0.000 0.984 19 T CA -0.512 61.599 62.100 0.019 0.000 1.049 19 T CB 0.379 69.240 68.868 -0.012 0.000 0.947 19 T HN 0.551 nan 8.240 nan 0.000 0.472 20 K N 4.019 124.442 120.400 0.039 0.000 2.367 20 K HA 0.264 4.582 4.320 -0.003 0.000 0.194 20 K C 0.535 177.171 176.600 0.059 0.000 1.027 20 K CA -0.205 56.111 56.287 0.048 0.000 1.075 20 K CB 0.078 32.609 32.500 0.051 0.000 0.845 20 K HN 0.426 nan 8.250 nan 0.000 0.529 21 L N 2.022 123.278 121.223 0.054 0.000 2.426 21 L HA 0.251 4.589 4.340 -0.003 0.000 0.271 21 L C 0.007 176.961 176.870 0.141 0.000 1.169 21 L CA -0.433 54.464 54.840 0.094 0.000 0.836 21 L CB 1.033 43.119 42.059 0.044 0.000 1.112 21 L HN 0.173 nan 8.230 nan 0.000 0.465 22 A N 4.426 127.381 122.820 0.226 0.000 2.486 22 A HA 0.736 5.054 4.320 -0.003 0.000 0.300 22 A C -2.711 175.044 177.584 0.284 0.000 1.048 22 A CA -1.599 50.580 52.037 0.236 0.000 0.696 22 A CB 1.521 20.597 19.000 0.126 0.000 1.278 22 A HN 0.394 nan 8.150 nan 0.000 0.405 23 P HA 0.166 nan 4.420 nan 0.000 0.264 23 P C 0.358 177.632 177.300 -0.043 0.000 1.183 23 P CA 0.604 63.663 63.100 -0.069 0.000 0.763 23 P CB 0.664 32.203 31.700 -0.268 0.000 0.807 24 T N -1.223 113.293 114.554 -0.063 0.000 2.889 24 T HA 0.199 4.547 4.350 -0.003 0.000 0.278 24 T C 1.021 175.684 174.700 -0.063 0.000 0.995 24 T CA -0.568 61.536 62.100 0.007 0.000 0.966 24 T CB 0.616 69.543 68.868 0.099 0.000 1.237 24 T HN 0.107 nan 8.240 nan 0.000 0.591 25 V N 0.797 120.646 119.914 -0.109 0.000 2.720 25 V HA 0.033 4.151 4.120 -0.003 0.000 0.256 25 V C 2.574 178.455 176.094 -0.356 0.000 1.082 25 V CA 2.357 64.518 62.300 -0.232 0.000 1.101 25 V CB -1.453 30.189 31.823 -0.303 0.000 0.693 25 V HN 1.004 nan 8.190 nan 0.000 0.479 26 A N -0.824 121.778 122.820 -0.363 0.000 1.929 26 A HA -0.214 4.104 4.320 -0.003 0.000 0.216 26 A C 2.202 179.630 177.584 -0.260 0.000 1.176 26 A CA 1.444 53.267 52.037 -0.358 0.000 0.628 26 A CB -0.984 18.056 19.000 0.067 0.000 0.816 26 A HN 0.787 nan 8.150 nan 0.000 0.444 27 H N 0.551 119.476 119.070 -0.240 0.000 2.353 27 H HA -0.152 4.402 4.556 -0.004 0.000 0.298 27 H C 1.831 177.042 175.328 -0.196 0.000 1.103 27 H CA 1.756 57.662 56.048 -0.237 0.000 1.293 27 H CB -0.511 29.048 29.762 -0.338 0.000 1.372 27 H HN 0.354 nan 8.280 nan 0.000 0.501 28 G N -0.322 108.493 108.800 0.025 0.000 3.295 28 G HA2 0.249 4.207 3.960 -0.003 0.000 0.231 28 G HA3 0.249 4.207 3.960 -0.003 0.000 0.231 28 G C 0.858 175.646 174.900 -0.186 0.000 1.277 28 G CA 0.508 45.595 45.100 -0.022 0.000 1.013 28 G HN 0.369 nan 8.290 nan 0.000 0.509 29 V N -1.528 118.180 119.914 -0.344 0.000 3.161 29 V HA 0.231 4.349 4.120 -0.003 0.000 0.228 29 V C 1.566 177.393 176.094 -0.444 0.000 1.415 29 V CA 0.278 62.279 62.300 -0.499 0.000 1.285 29 V CB -0.335 30.977 31.823 -0.852 0.000 1.100 29 V HN 0.231 nan 8.190 nan 0.000 0.478 30 F N 0.310 120.174 119.950 -0.143 0.000 2.559 30 F HA 0.345 4.870 4.527 -0.003 0.000 0.286 30 F C 0.973 176.678 175.800 -0.158 0.000 1.108 30 F CA -0.534 57.386 58.000 -0.134 0.000 1.436 30 F CB -0.841 38.075 39.000 -0.140 0.000 1.130 30 F HN 0.126 nan 8.300 nan 0.000 0.584 31 N N 1.114 119.741 118.700 -0.120 0.000 2.629 31 N HA -0.149 4.589 4.740 -0.003 0.000 0.278 31 N C -2.694 172.761 175.510 -0.092 0.000 1.102 31 N CA 0.130 53.028 53.050 -0.252 0.000 0.759 31 N CB -1.002 37.413 38.487 -0.119 0.000 0.911 31 N HN 0.156 nan 8.380 nan 0.000 0.553 32 P HA 0.067 nan 4.420 nan 0.000 0.275 32 P C -0.306 177.106 177.300 0.186 0.000 1.228 32 P CA 0.032 63.232 63.100 0.166 0.000 0.786 32 P CB 0.780 32.643 31.700 0.271 0.000 0.927 33 E N 1.925 122.203 120.200 0.129 0.000 2.424 33 E HA 0.215 4.563 4.350 -0.003 0.000 0.237 33 E C -0.519 175.876 176.600 -0.342 0.000 1.381 33 E CA 0.139 56.476 56.400 -0.105 0.000 1.587 33 E CB -0.886 28.688 29.700 -0.210 0.000 1.398 33 E HN 0.392 nan 8.360 nan 0.000 0.439 34 F N -0.585 119.431 119.950 0.109 0.000 2.588 34 F HA 0.713 5.238 4.527 -0.003 0.000 0.314 34 F C 0.804 176.696 175.800 0.152 0.000 1.069 34 F CA -0.864 57.209 58.000 0.120 0.000 0.931 34 F CB 2.485 41.574 39.000 0.147 0.000 1.260 34 F HN -0.049 nan 8.300 nan 0.000 0.465 35 G N 1.191 110.068 108.800 0.130 0.000 2.601 35 G HA2 0.566 4.524 3.960 -0.003 0.000 0.291 35 G HA3 0.566 4.524 3.960 -0.003 0.000 0.291 35 G C -3.438 171.309 174.900 -0.254 0.000 1.456 35 G CA -1.516 43.460 45.100 -0.207 0.000 0.804 35 G HN 0.227 nan 8.290 nan 0.000 0.499 36 P HA 0.349 nan 4.420 nan 0.000 0.267 36 P C 0.262 177.498 177.300 -0.107 0.000 1.200 36 P CA 0.246 63.210 63.100 -0.226 0.000 0.772 36 P CB 0.741 32.305 31.700 -0.226 0.000 0.855 37 A N 2.889 125.672 122.820 -0.061 0.000 2.386 37 A HA 0.494 4.812 4.320 -0.003 0.000 0.248 37 A C 0.371 177.938 177.584 -0.028 0.000 1.082 37 A CA -0.125 51.892 52.037 -0.034 0.000 0.789 37 A CB -0.269 18.722 19.000 -0.016 0.000 1.025 37 A HN 0.577 nan 8.150 nan 0.000 0.490 38 A N 1.489 124.294 122.820 -0.024 0.000 2.515 38 A HA 0.431 4.749 4.320 -0.003 0.000 0.263 38 A C 0.645 178.229 177.584 -0.001 0.000 1.096 38 A CA -0.054 51.974 52.037 -0.015 0.000 0.769 38 A CB -0.412 18.578 19.000 -0.018 0.000 1.040 38 A HN 0.863 nan 8.150 nan 0.000 0.505 39 L N 2.172 123.401 121.223 0.010 0.000 2.638 39 L HA 0.170 4.508 4.340 -0.003 0.000 0.232 39 L C 1.127 178.020 176.870 0.037 0.000 1.099 39 L CA 0.358 55.215 54.840 0.029 0.000 0.883 39 L CB 0.341 42.418 42.059 0.031 0.000 1.136 39 L HN 0.633 nan 8.230 nan 0.000 0.492 40 S N 0.509 116.225 115.700 0.027 0.000 2.473 40 S HA 0.193 4.661 4.470 -0.003 0.000 0.307 40 S C 0.837 175.455 174.600 0.030 0.000 1.094 40 S CA -0.820 57.397 58.200 0.029 0.000 1.070 40 S CB 0.882 64.094 63.200 0.019 0.000 1.019 40 S HN 0.326 nan 8.310 nan 0.000 0.480 41 N N 3.586 122.311 118.700 0.042 0.000 2.635 41 N HA -0.122 4.616 4.740 -0.003 0.000 0.191 41 N C 0.210 175.734 175.510 0.025 0.000 1.155 41 N CA 0.445 53.519 53.050 0.041 0.000 0.927 41 N CB -0.519 38.006 38.487 0.063 0.000 0.976 41 N HN 0.717 nan 8.380 nan 0.000 0.448 42 K N -1.115 119.297 120.400 0.019 0.000 2.826 42 K HA 0.238 4.556 4.320 -0.003 0.000 0.206 42 K C -0.569 176.037 176.600 0.009 0.000 1.116 42 K CA -0.683 55.612 56.287 0.013 0.000 1.045 42 K CB 0.413 32.920 32.500 0.012 0.000 0.758 42 K HN -0.182 nan 8.250 nan 0.000 0.465 43 D N 2.343 122.747 120.400 0.008 0.000 2.417 43 D HA 0.051 4.689 4.640 -0.003 0.000 0.250 43 D C -1.368 174.933 176.300 0.003 0.000 1.166 43 D CA -1.727 52.276 54.000 0.004 0.000 0.881 43 D CB 1.310 42.111 40.800 0.001 0.000 1.164 43 D HN 0.007 nan 8.370 nan 0.000 0.467 44 P HA -0.141 nan 4.420 nan 0.000 0.219 44 P C 0.869 178.171 177.300 0.004 0.000 1.145 44 P CA 1.165 64.268 63.100 0.005 0.000 0.813 44 P CB 0.243 31.947 31.700 0.006 0.000 0.771 45 R N -1.725 118.776 120.500 0.001 0.000 2.334 45 R HA 0.188 4.526 4.340 -0.003 0.000 0.212 45 R C 0.372 176.668 176.300 -0.005 0.000 0.897 45 R CA -0.318 55.782 56.100 -0.000 0.000 1.056 45 R CB -0.212 30.088 30.300 0.000 0.000 1.046 45 R HN 0.193 nan 8.270 nan 0.000 0.513 46 L N 2.763 123.982 121.223 -0.006 0.000 2.667 46 L HA -0.099 4.239 4.340 -0.003 0.000 0.278 46 L C 0.160 177.025 176.870 -0.009 0.000 1.217 46 L CA 0.069 54.903 54.840 -0.009 0.000 0.935 46 L CB -0.192 41.864 42.059 -0.006 0.000 1.193 46 L HN 0.085 nan 8.230 nan 0.000 0.493 47 N N 3.345 122.037 118.700 -0.012 0.000 2.359 47 N HA -0.051 4.687 4.740 -0.003 0.000 0.261 47 N C -0.265 175.240 175.510 -0.008 0.000 1.267 47 N CA -0.009 53.034 53.050 -0.011 0.000 0.864 47 N CB 0.202 38.680 38.487 -0.015 0.000 1.063 47 N HN 0.430 nan 8.380 nan 0.000 0.474 48 E N 1.073 121.270 120.200 -0.006 0.000 3.655 48 E HA -0.051 4.297 4.350 -0.003 0.000 0.282 48 E C 1.338 177.937 176.600 -0.003 0.000 0.811 48 E CA 1.047 57.445 56.400 -0.003 0.000 0.985 48 E CB -0.762 28.936 29.700 -0.003 0.000 0.926 48 E HN 0.709 nan 8.360 nan 0.000 0.560 49 G N 1.319 110.118 108.800 -0.001 0.000 2.205 49 G HA2 -0.346 3.612 3.960 -0.003 0.000 0.269 49 G HA3 -0.346 3.612 3.960 -0.003 0.000 0.269 49 G C 0.378 175.278 174.900 0.001 0.000 0.977 49 G CA 0.348 45.449 45.100 0.001 0.000 0.652 49 G HN 0.579 nan 8.290 nan 0.000 0.539 50 V N 0.923 120.836 119.914 -0.002 0.000 2.583 50 V HA 0.506 4.624 4.120 -0.003 0.000 0.287 50 V C 1.130 177.223 176.094 -0.002 0.000 1.051 50 V CA -0.730 61.567 62.300 -0.004 0.000 1.010 50 V CB 1.656 33.472 31.823 -0.011 0.000 0.988 50 V HN 0.275 nan 8.190 nan 0.000 0.478 51 V N 5.099 125.014 119.914 0.002 0.000 2.732 51 V HA 0.147 4.265 4.120 -0.003 0.000 0.297 51 V C 1.002 177.090 176.094 -0.010 0.000 1.060 51 V CA -0.245 62.060 62.300 0.009 0.000 1.038 51 V CB 1.219 33.057 31.823 0.026 0.000 1.003 51 V HN 0.775 nan 8.190 nan 0.000 0.481 52 L N 2.832 124.052 121.223 -0.006 0.000 2.007 52 L HA -0.018 4.320 4.340 -0.003 0.000 0.205 52 L C 1.951 178.748 176.870 -0.120 0.000 1.073 52 L CA 1.956 56.768 54.840 -0.047 0.000 0.744 52 L CB -0.722 41.333 42.059 -0.008 0.000 0.898 52 L HN 0.808 nan 8.230 nan 0.000 0.435 53 D N -0.582 119.788 120.400 -0.050 0.000 2.116 53 D HA -0.262 4.376 4.640 -0.003 0.000 0.193 53 D C 2.016 178.276 176.300 -0.067 0.000 0.998 53 D CA 1.480 55.433 54.000 -0.078 0.000 0.836 53 D CB -0.162 40.786 40.800 0.246 0.000 0.951 53 D HN 0.402 nan 8.370 nan 0.000 0.449 54 E N 0.455 120.664 120.200 0.015 0.000 2.049 54 E HA -0.188 4.160 4.350 -0.003 0.000 0.198 54 E C 1.970 178.557 176.600 -0.022 0.000 1.007 54 E CA 1.189 57.609 56.400 0.032 0.000 0.809 54 E CB -0.291 29.423 29.700 0.022 0.000 0.749 54 E HN 0.145 nan 8.360 nan 0.000 0.450 55 V N 0.215 120.081 119.914 -0.079 0.000 2.244 55 V HA -0.249 3.869 4.120 -0.003 0.000 0.244 55 V C 2.318 178.310 176.094 -0.170 0.000 1.042 55 V CA 1.703 63.945 62.300 -0.097 0.000 1.006 55 V CB -0.578 31.191 31.823 -0.091 0.000 0.641 55 V HN 0.259 nan 8.190 nan 0.000 0.446 56 I N 0.072 120.437 120.570 -0.341 0.000 2.113 56 I HA -0.281 3.887 4.170 -0.003 0.000 0.242 56 I C 1.964 177.803 176.117 -0.462 0.000 1.057 56 I CA 1.977 62.957 61.300 -0.534 0.000 1.314 56 I CB -0.769 36.646 38.000 -0.975 0.000 1.022 56 I HN 0.281 nan 8.210 nan 0.000 0.408 57 F N -0.249 119.668 119.950 -0.054 0.000 2.732 57 F HA 0.093 4.618 4.527 -0.003 0.000 0.303 57 F C 2.101 177.973 175.800 0.119 0.000 1.110 57 F CA 0.272 58.289 58.000 0.028 0.000 1.355 57 F CB -0.671 38.263 39.000 -0.110 0.000 1.081 57 F HN 0.039 nan 8.300 nan 0.000 0.565 58 S N 0.261 116.041 115.700 0.134 0.000 2.701 58 S HA -0.058 4.410 4.470 -0.003 0.000 0.220 58 S C 1.431 176.065 174.600 0.056 0.000 0.954 58 S CA -0.117 58.139 58.200 0.093 0.000 0.936 58 S CB -0.655 62.563 63.200 0.030 0.000 0.777 58 S HN 0.601 nan 8.310 nan 0.000 0.518 59 K N -0.022 120.404 120.400 0.043 0.000 2.356 59 K HA 0.117 4.435 4.320 -0.003 0.000 0.195 59 K C -0.289 176.192 176.600 -0.198 0.000 1.037 59 K CA 0.213 56.435 56.287 -0.108 0.000 1.014 59 K CB -0.397 31.984 32.500 -0.198 0.000 0.815 59 K HN 0.431 nan 8.250 nan 0.000 0.507 60 H N 1.952 121.024 119.070 0.002 0.000 2.855 60 H HA 0.197 4.751 4.556 -0.003 0.000 0.238 60 H C 0.148 175.472 175.328 -0.007 0.000 1.847 60 H CA -0.322 55.721 56.048 -0.008 0.000 1.368 60 H CB 0.554 30.311 29.762 -0.009 0.000 1.758 60 H HN 0.021 nan 8.280 nan 0.000 0.546 61 K N 1.325 121.746 120.400 0.034 0.000 2.525 61 K HA 0.175 4.493 4.320 -0.003 0.000 0.192 61 K C 0.849 177.462 176.600 0.021 0.000 1.029 61 K CA 0.529 56.831 56.287 0.025 0.000 1.029 61 K CB 0.231 32.732 32.500 0.001 0.000 0.814 61 K HN 0.815 nan 8.250 nan 0.000 0.503 62 G N 1.248 110.066 108.800 0.030 0.000 2.334 62 G HA2 -0.098 3.860 3.960 -0.003 0.000 0.315 62 G HA3 -0.098 3.860 3.960 -0.003 0.000 0.315 62 G C -2.024 172.879 174.900 0.006 0.000 1.284 62 G CA -0.677 44.433 45.100 0.018 0.000 0.985 62 G HN 0.100 nan 8.290 nan 0.000 0.504 63 D N -0.051 120.346 120.400 -0.004 0.000 2.358 63 D HA 0.525 5.163 4.640 -0.003 0.000 0.253 63 D C 0.422 176.705 176.300 -0.030 0.000 1.288 63 D CA -0.065 53.925 54.000 -0.016 0.000 0.950 63 D CB 0.593 41.389 40.800 -0.007 0.000 1.197 63 D HN 0.491 nan 8.370 nan 0.000 0.550 64 T N 4.529 119.057 114.554 -0.042 0.000 2.849 64 T HA 0.049 4.397 4.350 -0.003 0.000 0.289 64 T C 0.252 174.917 174.700 -0.058 0.000 1.010 64 T CA 0.103 62.173 62.100 -0.049 0.000 1.161 64 T CB 0.310 69.139 68.868 -0.065 0.000 0.989 64 T HN 0.131 nan 8.240 nan 0.000 0.523 65 K N 3.699 124.073 120.400 -0.043 0.000 2.138 65 K HA 0.541 4.859 4.320 -0.003 0.000 0.263 65 K C 0.099 176.675 176.600 -0.040 0.000 0.965 65 K CA -0.471 55.790 56.287 -0.042 0.000 0.868 65 K CB 1.545 34.029 32.500 -0.026 0.000 1.083 65 K HN 0.581 nan 8.250 nan 0.000 0.443 66 M N 0.460 120.033 119.600 -0.045 0.000 2.598 66 M HA 0.281 4.759 4.480 -0.003 0.000 0.317 66 M C 0.377 176.677 176.300 -0.000 0.000 1.201 66 M CA -0.885 54.400 55.300 -0.026 0.000 0.971 66 M CB 1.772 34.342 32.600 -0.051 0.000 1.657 66 M HN 0.594 nan 8.290 nan 0.000 0.470 67 S N 0.976 116.688 115.700 0.020 0.000 2.549 67 S HA 0.366 4.834 4.470 -0.003 0.000 0.279 67 S C 1.090 175.709 174.600 0.032 0.000 1.321 67 S CA -0.257 57.958 58.200 0.024 0.000 1.054 67 S CB 1.175 64.392 63.200 0.028 0.000 0.899 67 S HN 0.803 nan 8.310 nan 0.000 0.497 68 A N 2.789 125.624 122.820 0.026 0.000 2.054 68 A HA -0.194 4.124 4.320 -0.003 0.000 0.223 68 A C 1.965 179.574 177.584 0.042 0.000 1.169 68 A CA 2.098 54.154 52.037 0.031 0.000 0.655 68 A CB -0.911 18.103 19.000 0.024 0.000 0.812 68 A HN 0.966 nan 8.150 nan 0.000 0.462 69 E N -0.325 119.897 120.200 0.036 0.000 2.051 69 E HA -0.103 4.245 4.350 -0.003 0.000 0.189 69 E C 1.540 178.175 176.600 0.058 0.000 0.979 69 E CA 0.938 57.358 56.400 0.034 0.000 0.803 69 E CB -0.169 29.539 29.700 0.013 0.000 0.761 69 E HN 0.507 nan 8.360 nan 0.000 0.451 70 D N 0.963 121.409 120.400 0.077 0.000 2.182 70 D HA -0.149 4.489 4.640 -0.003 0.000 0.201 70 D C 1.665 178.120 176.300 0.258 0.000 0.986 70 D CA 1.076 55.172 54.000 0.160 0.000 0.847 70 D CB -0.052 40.864 40.800 0.193 0.000 0.942 70 D HN 0.052 nan 8.370 nan 0.000 0.467 71 K N 0.748 121.241 120.400 0.154 0.000 1.985 71 K HA -0.067 4.251 4.320 -0.003 0.000 0.210 71 K C 2.167 178.891 176.600 0.207 0.000 1.047 71 K CA 1.328 57.706 56.287 0.152 0.000 0.932 71 K CB -0.206 32.340 32.500 0.077 0.000 0.716 71 K HN 0.015 nan 8.250 nan 0.000 0.439 72 A N 0.955 123.857 122.820 0.137 0.000 1.978 72 A HA -0.178 4.140 4.320 -0.003 0.000 0.220 72 A C 2.047 179.707 177.584 0.126 0.000 1.170 72 A CA 1.391 53.495 52.037 0.113 0.000 0.636 72 A CB -0.529 18.511 19.000 0.067 0.000 0.810 72 A HN 0.292 nan 8.150 nan 0.000 0.448 73 L N -1.985 119.324 121.223 0.144 0.000 2.072 73 L HA 0.027 4.365 4.340 -0.003 0.000 0.205 73 L C 2.117 179.134 176.870 0.244 0.000 1.079 73 L CA 1.947 56.850 54.840 0.106 0.000 0.752 73 L CB -0.799 41.240 42.059 -0.033 0.000 0.906 73 L HN 0.375 nan 8.230 nan 0.000 0.436 74 F N 0.634 120.753 119.950 0.281 0.000 2.102 74 F HA -0.183 4.343 4.527 -0.002 0.000 0.298 74 F C 2.802 178.684 175.800 0.136 0.000 1.105 74 F CA 1.978 60.153 58.000 0.292 0.000 1.239 74 F CB -0.305 38.788 39.000 0.155 0.000 0.991 74 F HN 0.074 nan 8.300 nan 0.000 0.474 75 R N 0.038 120.693 120.500 0.258 0.000 2.200 75 R HA -0.145 4.193 4.340 -0.003 0.000 0.234 75 R C 2.377 178.709 176.300 0.054 0.000 1.127 75 R CA 1.240 57.421 56.100 0.135 0.000 0.989 75 R CB -0.174 30.217 30.300 0.151 0.000 0.869 75 R HN 0.264 nan 8.270 nan 0.000 0.459 76 R N -0.944 119.588 120.500 0.054 0.000 2.100 76 R HA -0.013 4.325 4.340 -0.003 0.000 0.220 76 R C 2.213 178.508 176.300 -0.007 0.000 1.091 76 R CA 1.210 57.325 56.100 0.026 0.000 0.986 76 R CB -0.058 30.258 30.300 0.026 0.000 0.888 76 R HN 0.296 nan 8.270 nan 0.000 0.444 77 C N -0.099 119.178 119.300 -0.037 0.000 2.432 77 C HA 0.042 4.500 4.460 -0.003 0.000 0.280 77 C C 2.691 177.604 174.990 -0.128 0.000 1.353 77 C CA 0.641 59.614 59.018 -0.075 0.000 1.766 77 C CB -0.669 27.023 27.740 -0.080 0.000 1.924 77 C HN 0.553 nan 8.230 nan 0.000 0.509 78 A N 0.650 123.349 122.820 -0.203 0.000 1.874 78 A HA 0.230 4.548 4.320 -0.003 0.000 0.214 78 A C 2.364 179.931 177.584 -0.029 0.000 1.189 78 A CA 1.538 53.481 52.037 -0.157 0.000 0.615 78 A CB -0.968 17.916 19.000 -0.193 0.000 0.830 78 A HN 0.505 nan 8.150 nan 0.000 0.443 79 A N -0.214 122.606 122.820 -0.001 0.000 2.076 79 A HA -0.157 4.161 4.320 -0.003 0.000 0.220 79 A C 1.602 179.192 177.584 0.010 0.000 1.160 79 A CA 2.070 54.130 52.037 0.039 0.000 0.653 79 A CB -0.489 18.549 19.000 0.062 0.000 0.801 79 A HN 0.478 nan 8.150 nan 0.000 0.455 80 D N -2.465 117.936 120.400 0.002 0.000 2.197 80 D HA 0.010 4.648 4.640 -0.003 0.000 0.212 80 D C 1.660 177.952 176.300 -0.015 0.000 0.963 80 D CA 1.108 55.107 54.000 -0.003 0.000 0.864 80 D CB -0.334 40.472 40.800 0.010 0.000 1.009 80 D HN 0.541 nan 8.370 nan 0.000 0.479 81 Y N 1.627 121.853 120.300 -0.125 0.000 2.153 81 Y HA -0.021 4.527 4.550 -0.003 0.000 0.289 81 Y C 2.141 177.907 175.900 -0.224 0.000 1.127 81 Y CA 1.660 59.674 58.100 -0.143 0.000 1.131 81 Y CB -0.498 37.883 38.460 -0.132 0.000 0.995 81 Y HN -0.065 nan 8.280 nan 0.000 0.505 82 A N -0.844 121.812 122.820 -0.273 0.000 2.084 82 A HA -0.210 4.108 4.320 -0.003 0.000 0.221 82 A C 2.431 179.553 177.584 -0.770 0.000 1.161 82 A CA 1.916 53.585 52.037 -0.614 0.000 0.653 82 A CB -1.220 17.540 19.000 -0.401 0.000 0.802 82 A HN 0.550 nan 8.150 nan 0.000 0.457 83 S N 0.237 115.690 115.700 -0.412 0.000 2.325 83 S HA -0.165 4.303 4.470 -0.003 0.000 0.214 83 S C 2.196 176.630 174.600 -0.278 0.000 1.031 83 S CA 1.387 59.421 58.200 -0.276 0.000 0.972 83 S CB -0.316 62.825 63.200 -0.099 0.000 0.908 83 S HN 0.727 nan 8.310 nan 0.000 0.453 84 R N 0.749 121.095 120.500 -0.257 0.000 2.293 84 R HA 0.106 4.444 4.340 -0.003 0.000 0.219 84 R C 1.765 177.887 176.300 -0.297 0.000 1.091 84 R CA 1.129 57.098 56.100 -0.218 0.000 1.004 84 R CB -0.757 29.444 30.300 -0.165 0.000 0.865 84 R HN 0.444 nan 8.270 nan 0.000 0.469 85 L N -0.006 120.923 121.223 -0.488 0.000 2.004 85 L HA 0.046 4.384 4.340 -0.003 0.000 0.205 85 L C 1.919 178.658 176.870 -0.219 0.000 1.089 85 L CA 1.848 56.402 54.840 -0.476 0.000 0.756 85 L CB -0.658 40.953 42.059 -0.746 0.000 0.900 85 L HN 0.317 nan 8.230 nan 0.000 0.440 86 H N -1.958 116.969 119.070 -0.240 0.000 2.457 86 H HA -0.149 4.405 4.556 -0.003 0.000 0.297 86 H C 2.270 177.530 175.328 -0.114 0.000 1.092 86 H CA 0.991 56.943 56.048 -0.162 0.000 1.309 86 H CB -0.038 29.550 29.762 -0.290 0.000 1.382 86 H HN 0.383 nan 8.280 nan 0.000 0.535 87 S N 0.030 115.718 115.700 -0.020 0.000 2.500 87 S HA -0.076 4.392 4.470 -0.003 0.000 0.239 87 S C 1.856 176.442 174.600 -0.022 0.000 0.989 87 S CA 0.650 58.841 58.200 -0.015 0.000 0.951 87 S CB -0.056 63.120 63.200 -0.041 0.000 0.759 87 S HN 0.249 nan 8.310 nan 0.000 0.523 88 V N 0.291 120.182 119.914 -0.039 0.000 3.612 88 V HA 0.388 4.506 4.120 -0.003 0.000 0.268 88 V C 1.263 177.338 176.094 -0.031 0.000 1.365 88 V CA 0.327 62.603 62.300 -0.038 0.000 1.044 88 V CB 0.283 32.071 31.823 -0.059 0.000 0.820 88 V HN 0.456 nan 8.190 nan 0.000 0.444 89 L N 0.283 121.494 121.223 -0.021 0.000 2.585 89 L HA 0.536 4.874 4.340 -0.003 0.000 0.226 89 L C 1.198 178.057 176.870 -0.018 0.000 1.113 89 L CA 0.691 55.515 54.840 -0.027 0.000 0.876 89 L CB -0.255 41.788 42.059 -0.027 0.000 1.072 89 L HN 0.440 nan 8.230 nan 0.000 0.468 90 G N 0.861 109.660 108.800 -0.001 0.000 2.855 90 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.352 90 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.352 90 G C 0.403 175.288 174.900 -0.024 0.000 1.415 90 G CA -0.041 45.055 45.100 -0.006 0.000 0.871 90 G HN 0.253 nan 8.290 nan 0.000 0.543 91 T N -2.629 111.904 114.554 -0.035 0.000 3.223 91 T HA 0.586 4.934 4.350 -0.003 0.000 0.259 91 T C 1.643 176.263 174.700 -0.134 0.000 1.015 91 T CA 1.101 63.152 62.100 -0.083 0.000 0.908 91 T CB 0.428 69.285 68.868 -0.018 0.000 1.054 91 T HN 2.083 nan 8.240 nan 0.000 0.567 92 A N 1.918 124.674 122.820 -0.107 0.000 2.223 92 A HA 0.156 4.474 4.320 -0.003 0.000 0.222 92 A C 1.278 178.772 177.584 -0.150 0.000 1.317 92 A CA -0.261 51.716 52.037 -0.100 0.000 0.985 92 A CB -0.706 18.256 19.000 -0.062 0.000 0.858 92 A HN 0.599 nan 8.150 nan 0.000 0.496 93 N N 1.019 119.548 118.700 -0.285 0.000 2.389 93 N HA 0.230 4.968 4.740 -0.003 0.000 0.237 93 N C 0.575 175.814 175.510 -0.451 0.000 1.148 93 N CA 0.509 53.286 53.050 -0.456 0.000 0.854 93 N CB 0.307 38.172 38.487 -1.035 0.000 1.115 93 N HN 0.530 nan 8.380 nan 0.000 0.492 94 A N 1.618 124.305 122.820 -0.221 0.000 2.346 94 A HA 0.370 4.688 4.320 -0.003 0.000 0.255 94 A C -1.914 175.639 177.584 -0.052 0.000 1.113 94 A CA -0.637 51.329 52.037 -0.117 0.000 0.798 94 A CB -0.284 18.679 19.000 -0.061 0.000 1.073 94 A HN 0.039 nan 8.150 nan 0.000 0.502 95 P HA 0.425 nan 4.420 nan 0.000 0.277 95 P C -1.033 176.261 177.300 -0.009 0.000 1.276 95 P CA -0.265 62.838 63.100 0.005 0.000 0.788 95 P CB 0.335 32.045 31.700 0.018 0.000 1.114 96 L N -0.032 121.174 121.223 -0.028 0.000 2.346 96 L HA 0.371 4.709 4.340 -0.003 0.000 0.276 96 L C 0.024 176.887 176.870 -0.012 0.000 1.006 96 L CA -0.148 54.681 54.840 -0.018 0.000 0.817 96 L CB 1.425 43.469 42.059 -0.025 0.000 1.272 96 L HN 0.342 nan 8.230 nan 0.000 0.421 97 S N 3.167 118.877 115.700 0.017 0.000 2.564 97 S HA 0.203 4.671 4.470 -0.003 0.000 0.278 97 S C 1.669 176.295 174.600 0.044 0.000 1.333 97 S CA -0.743 57.481 58.200 0.039 0.000 1.048 97 S CB 0.511 63.753 63.200 0.071 0.000 0.900 97 S HN 0.450 nan 8.310 nan 0.000 0.505 98 I N 1.287 121.883 120.570 0.044 0.000 2.130 98 I HA -0.290 3.878 4.170 -0.003 0.000 0.241 98 I C 2.187 178.337 176.117 0.054 0.000 1.023 98 I CA 2.341 63.662 61.300 0.036 0.000 1.293 98 I CB -1.926 36.097 38.000 0.037 0.000 1.001 98 I HN 0.910 nan 8.210 nan 0.000 0.407 99 Y N 1.846 122.123 120.300 -0.039 0.000 2.069 99 Y HA -0.311 4.237 4.550 -0.003 0.000 0.278 99 Y C 2.644 178.524 175.900 -0.033 0.000 1.175 99 Y CA 2.387 60.463 58.100 -0.039 0.000 1.134 99 Y CB -0.657 37.786 38.460 -0.028 0.000 0.965 99 Y HN 0.311 nan 8.280 nan 0.000 0.498 100 E N -0.194 119.927 120.200 -0.132 0.000 2.110 100 E HA -0.141 4.207 4.350 -0.003 0.000 0.193 100 E C 2.024 178.527 176.600 -0.161 0.000 0.988 100 E CA 1.072 57.345 56.400 -0.212 0.000 0.804 100 E CB -0.420 29.239 29.700 -0.068 0.000 0.745 100 E HN 0.511 nan 8.360 nan 0.000 0.458 101 A N 0.274 123.037 122.820 -0.095 0.000 2.263 101 A HA -0.023 4.295 4.320 -0.003 0.000 0.205 101 A C 1.521 179.050 177.584 -0.091 0.000 1.226 101 A CA 0.718 52.711 52.037 -0.072 0.000 0.810 101 A CB -0.456 18.512 19.000 -0.053 0.000 0.784 101 A HN 0.226 nan 8.150 nan 0.000 0.486 102 I N -3.061 117.421 120.570 -0.146 0.000 4.399 102 I HA 0.093 4.261 4.170 -0.003 0.000 0.301 102 I C 1.333 177.369 176.117 -0.136 0.000 1.198 102 I CA 0.069 61.277 61.300 -0.154 0.000 1.315 102 I CB -0.010 37.867 38.000 -0.205 0.000 1.452 102 I HN -0.087 nan 8.210 nan 0.000 0.457 103 K N 2.069 122.306 120.400 -0.271 0.000 2.374 103 K HA 0.323 4.641 4.320 -0.003 0.000 0.196 103 K C 0.653 177.137 176.600 -0.194 0.000 1.023 103 K CA 0.489 56.620 56.287 -0.261 0.000 1.103 103 K CB 0.450 32.645 32.500 -0.508 0.000 0.848 103 K HN 0.385 nan 8.250 nan 0.000 0.528 104 G N 1.300 110.001 108.800 -0.165 0.000 2.916 104 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.533 104 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.533 104 G C 0.018 174.854 174.900 -0.107 0.000 1.516 104 G CA -0.103 44.935 45.100 -0.104 0.000 0.944 104 G HN 0.169 nan 8.290 nan 0.000 0.555 105 V N -3.278 116.598 119.914 -0.062 0.000 3.184 105 V HA 0.821 4.939 4.120 -0.003 0.000 0.308 105 V C 0.633 176.710 176.094 -0.029 0.000 1.243 105 V CA -0.028 62.246 62.300 -0.043 0.000 1.058 105 V CB 1.642 33.451 31.823 -0.024 0.000 1.183 105 V HN 0.971 nan 8.190 nan 0.000 0.471 106 D N 0.520 120.910 120.400 -0.016 0.000 2.359 106 D HA 0.425 5.063 4.640 -0.003 0.000 0.273 106 D C 0.772 177.068 176.300 -0.007 0.000 1.362 106 D CA 2.101 56.094 54.000 -0.012 0.000 1.010 106 D CB 0.102 40.899 40.800 -0.005 0.000 1.090 106 D HN 1.268 nan 8.370 nan 0.000 0.521 107 G N 3.662 112.449 108.800 -0.021 0.000 1.929 107 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.219 107 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.219 107 G C 0.072 174.912 174.900 -0.101 0.000 2.200 107 G CA -0.216 44.868 45.100 -0.026 0.000 1.552 107 G HN 0.591 nan 8.290 nan 0.000 0.498 108 L N 3.331 124.520 121.223 -0.057 0.000 2.640 108 L HA 0.317 4.655 4.340 -0.003 0.000 0.280 108 L C 0.069 176.880 176.870 -0.100 0.000 1.229 108 L CA 0.110 54.895 54.840 -0.092 0.000 0.919 108 L CB 0.062 42.133 42.059 0.021 0.000 1.168 108 L HN 0.449 nan 8.230 nan 0.000 0.496 109 D N 3.898 124.221 120.400 -0.128 0.000 2.357 109 D HA 0.278 4.916 4.640 -0.003 0.000 0.242 109 D C -0.038 176.238 176.300 -0.040 0.000 1.153 109 D CA 0.430 54.383 54.000 -0.077 0.000 0.918 109 D CB 1.086 41.843 40.800 -0.072 0.000 1.181 109 D HN 0.818 nan 8.370 nan 0.000 0.435 110 A N 1.971 124.775 122.820 -0.027 0.000 2.462 110 A HA 0.161 4.479 4.320 -0.003 0.000 0.243 110 A C 0.829 178.439 177.584 0.044 0.000 1.076 110 A CA -0.305 51.729 52.037 -0.005 0.000 0.773 110 A CB 0.093 19.093 19.000 -0.000 0.000 1.010 110 A HN 0.581 nan 8.150 nan 0.000 0.493 111 M N 1.262 120.918 119.600 0.093 0.000 2.233 111 M HA -0.027 4.451 4.480 -0.003 0.000 0.307 111 M C 0.493 176.902 176.300 0.180 0.000 1.026 111 M CA 0.564 55.971 55.300 0.179 0.000 1.109 111 M CB 0.093 32.871 32.600 0.296 0.000 1.463 111 M HN 0.624 nan 8.290 nan 0.000 0.436 112 E N 3.943 124.198 120.200 0.091 0.000 2.328 112 E HA 0.051 4.399 4.350 -0.003 0.000 0.265 112 E C -1.471 174.869 176.600 -0.434 0.000 1.057 112 E CA -1.552 54.797 56.400 -0.087 0.000 0.916 112 E CB 0.425 30.078 29.700 -0.079 0.000 0.993 112 E HN 0.348 nan 8.360 nan 0.000 0.446 113 P HA -0.204 nan 4.420 nan 0.000 0.219 113 P C 0.131 176.757 177.300 -1.123 0.000 1.158 113 P CA 1.453 64.030 63.100 -0.872 0.000 0.895 113 P CB 0.523 32.025 31.700 -0.331 0.000 0.792 114 D N -1.260 118.793 120.400 -0.580 0.000 2.266 114 D HA 0.170 4.808 4.640 -0.003 0.000 0.218 114 D C -1.291 174.893 176.300 -0.193 0.000 1.311 114 D CA -0.013 53.763 54.000 -0.374 0.000 0.918 114 D CB 0.856 41.506 40.800 -0.250 0.000 1.530 114 D HN 0.006 nan 8.370 nan 0.000 0.514 115 T N -0.425 114.043 114.554 -0.144 0.000 3.172 115 T HA 0.670 5.018 4.350 -0.003 0.000 0.320 115 T C 0.094 174.761 174.700 -0.055 0.000 1.085 115 T CA -0.491 61.551 62.100 -0.096 0.000 1.052 115 T CB 1.549 70.350 68.868 -0.112 0.000 1.107 115 T HN 0.612 nan 8.240 nan 0.000 0.458 116 A N 4.755 127.552 122.820 -0.038 0.000 1.507 116 A HA -0.028 4.290 4.320 -0.003 0.000 0.289 116 A C -0.529 177.117 177.584 0.104 0.000 1.113 116 A CA 0.216 52.270 52.037 0.028 0.000 1.249 116 A CB -0.722 18.186 19.000 -0.153 0.000 0.887 116 A HN 0.743 nan 8.150 nan 0.000 0.186 117 P HA 0.122 nan 4.420 nan 0.000 0.223 117 P C 1.170 178.716 177.300 0.409 0.000 1.151 117 P CA 1.550 64.833 63.100 0.306 0.000 0.787 117 P CB -0.108 31.786 31.700 0.322 0.000 0.788 118 G N 0.264 109.236 108.800 0.287 0.000 2.527 118 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.227 118 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.227 118 G C -0.950 173.988 174.900 0.063 0.000 1.291 118 G CA -0.476 44.735 45.100 0.185 0.000 0.904 118 G HN 0.245 nan 8.290 nan 0.000 0.577 119 L N 1.454 122.622 121.223 -0.092 0.000 2.334 119 L HA 0.512 4.850 4.340 -0.003 0.000 0.275 119 L C -1.442 175.047 176.870 -0.635 0.000 1.036 119 L CA -1.723 52.974 54.840 -0.240 0.000 0.807 119 L CB 2.197 44.173 42.059 -0.139 0.000 1.231 119 L HN 0.485 nan 8.230 nan 0.000 0.438 120 P HA 0.060 nan 4.420 nan 0.000 0.263 120 P C 0.664 177.858 177.300 -0.177 0.000 1.448 120 P CA -0.029 62.822 63.100 -0.414 0.000 0.983 120 P CB -0.017 31.484 31.700 -0.332 0.000 1.481 121 W N 0.401 121.746 121.300 0.074 0.000 2.468 121 W HA 0.040 4.699 4.660 -0.001 0.000 0.262 121 W C 2.004 178.563 176.519 0.067 0.000 1.241 121 W CA 0.324 57.712 57.345 0.071 0.000 1.232 121 W CB -0.674 28.833 29.460 0.078 0.000 1.124 121 W HN 0.043 nan 8.180 nan 0.000 0.597 122 A N 0.054 123.006 122.820 0.220 0.000 2.014 122 A HA 0.124 4.442 4.320 -0.003 0.000 0.210 122 A C 1.513 179.158 177.584 0.102 0.000 1.188 122 A CA 0.273 52.401 52.037 0.152 0.000 0.731 122 A CB -0.611 18.454 19.000 0.108 0.000 0.858 122 A HN 0.223 nan 8.150 nan 0.000 0.464 123 L N -0.355 120.907 121.223 0.066 0.000 2.747 123 L HA 0.193 4.531 4.340 -0.003 0.000 0.248 123 L C 1.554 178.470 176.870 0.076 0.000 1.191 123 L CA 0.537 55.407 54.840 0.050 0.000 1.003 123 L CB -0.221 41.844 42.059 0.010 0.000 1.235 123 L HN 0.555 nan 8.230 nan 0.000 0.426 124 Q N 0.119 119.989 119.800 0.117 0.000 1.977 124 Q HA 0.187 4.525 4.340 -0.003 0.000 0.214 124 Q C 0.537 176.619 176.000 0.138 0.000 0.740 124 Q CA 0.368 56.253 55.803 0.136 0.000 0.893 124 Q CB 1.265 30.122 28.738 0.198 0.000 1.203 124 Q HN 0.342 nan 8.270 nan 0.000 0.436 125 G N 3.038 111.924 108.800 0.143 0.000 2.547 125 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.226 125 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.226 125 G C -0.803 174.170 174.900 0.121 0.000 0.871 125 G CA 0.940 46.118 45.100 0.130 0.000 1.142 125 G HN 0.353 nan 8.290 nan 0.000 0.362 126 K N 0.595 121.073 120.400 0.130 0.000 2.842 126 K HA 0.397 4.715 4.320 -0.003 0.000 0.291 126 K C -0.203 176.452 176.600 0.092 0.000 1.089 126 K CA -1.349 54.995 56.287 0.095 0.000 0.883 126 K CB 0.806 33.350 32.500 0.073 0.000 1.423 126 K HN 0.363 nan 8.250 nan 0.000 0.368 127 R N 1.150 121.684 120.500 0.056 0.000 2.652 127 R HA 0.265 4.603 4.340 -0.003 0.000 0.272 127 R C 1.087 177.400 176.300 0.021 0.000 1.162 127 R CA -0.398 55.728 56.100 0.043 0.000 1.199 127 R CB 0.224 30.539 30.300 0.024 0.000 1.166 127 R HN 0.678 nan 8.270 nan 0.000 0.597 128 R N 0.008 120.532 120.500 0.040 0.000 2.093 128 R HA -0.029 4.309 4.340 -0.003 0.000 0.224 128 R C 2.147 178.558 176.300 0.185 0.000 1.101 128 R CA 1.531 57.698 56.100 0.111 0.000 0.979 128 R CB -0.551 29.869 30.300 0.200 0.000 0.877 128 R HN 0.826 nan 8.270 nan 0.000 0.441 129 G N 0.177 109.062 108.800 0.142 0.000 2.470 129 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.220 129 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.220 129 G C 1.032 175.977 174.900 0.075 0.000 1.121 129 G CA 0.628 45.831 45.100 0.172 0.000 0.766 129 G HN 0.382 nan 8.290 nan 0.000 0.553 130 A N -0.785 122.051 122.820 0.027 0.000 2.412 130 A HA 0.636 4.954 4.320 -0.003 0.000 0.253 130 A C 1.315 178.857 177.584 -0.070 0.000 1.334 130 A CA 0.268 52.299 52.037 -0.010 0.000 0.929 130 A CB -0.044 18.955 19.000 -0.001 0.000 0.983 130 A HN 0.300 nan 8.150 nan 0.000 0.508 131 L N -2.068 119.102 121.223 -0.088 0.000 2.195 131 L HA 0.424 4.762 4.340 -0.003 0.000 0.222 131 L C -0.156 176.625 176.870 -0.148 0.000 1.132 131 L CA 0.550 55.276 54.840 -0.191 0.000 1.159 131 L CB 0.356 42.181 42.059 -0.391 0.000 2.382 131 L HN 0.242 nan 8.230 nan 0.000 0.523 132 I N 0.049 120.561 120.570 -0.096 0.000 2.474 132 I HA 0.270 4.438 4.170 -0.003 0.000 0.294 132 I C -0.913 175.157 176.117 -0.079 0.000 1.005 132 I CA -0.646 60.562 61.300 -0.153 0.000 1.113 132 I CB 1.870 39.672 38.000 -0.329 0.000 1.289 132 I HN -0.070 nan 8.210 nan 0.000 0.436 133 D N 5.168 125.512 120.400 -0.095 0.000 2.435 133 D HA 0.177 4.815 4.640 -0.003 0.000 0.230 133 D C 0.744 177.021 176.300 -0.037 0.000 1.215 133 D CA 0.188 54.181 54.000 -0.013 0.000 0.947 133 D CB 0.327 41.121 40.800 -0.010 0.000 1.048 133 D HN 0.267 nan 8.370 nan 0.000 0.512 134 F N 0.887 120.833 119.950 -0.007 0.000 2.216 134 F HA -0.127 4.398 4.527 -0.004 0.000 0.300 134 F C 2.386 178.192 175.800 0.011 0.000 1.085 134 F CA 0.865 58.864 58.000 -0.002 0.000 1.326 134 F CB 0.247 39.241 39.000 -0.011 0.000 1.027 134 F HN 0.305 nan 8.300 nan 0.000 0.497 135 E N 0.618 120.927 120.200 0.182 0.000 2.072 135 E HA -0.149 4.199 4.350 -0.003 0.000 0.191 135 E C 1.697 178.354 176.600 0.095 0.000 0.985 135 E CA 0.983 57.454 56.400 0.118 0.000 0.801 135 E CB -0.297 29.454 29.700 0.085 0.000 0.750 135 E HN 0.347 nan 8.360 nan 0.000 0.452 136 N N -0.651 118.092 118.700 0.072 0.000 2.063 136 N HA -0.040 4.698 4.740 -0.003 0.000 0.192 136 N C 1.304 176.885 175.510 0.118 0.000 1.071 136 N CA 2.090 55.178 53.050 0.063 0.000 0.858 136 N CB -0.399 38.102 38.487 0.023 0.000 1.050 136 N HN 0.293 nan 8.380 nan 0.000 0.434 137 G N -1.923 106.922 108.800 0.075 0.000 2.789 137 G HA2 -0.045 3.913 3.960 -0.003 0.000 0.218 137 G HA3 -0.045 3.913 3.960 -0.003 0.000 0.218 137 G C -0.294 174.658 174.900 0.086 0.000 0.980 137 G CA 0.238 45.432 45.100 0.157 0.000 0.848 137 G HN 0.635 nan 8.290 nan 0.000 0.591 138 T N -1.920 112.625 114.554 -0.015 0.000 2.838 138 T HA 0.808 5.156 4.350 -0.003 0.000 0.292 138 T C 1.266 175.910 174.700 -0.093 0.000 1.113 138 T CA -0.157 61.920 62.100 -0.037 0.000 1.008 138 T CB 1.820 70.677 68.868 -0.018 0.000 1.259 138 T HN 1.289 nan 8.240 nan 0.000 0.520 139 V N -0.411 119.457 119.914 -0.077 0.000 3.691 139 V HA 0.641 4.759 4.120 -0.003 0.000 0.225 139 V C 0.933 176.970 176.094 -0.096 0.000 0.773 139 V CA 0.791 63.035 62.300 -0.092 0.000 1.024 139 V CB -1.307 30.481 31.823 -0.059 0.000 1.029 139 V HN 1.722 nan 8.190 nan 0.000 0.382 140 G N -3.349 105.400 108.800 -0.084 0.000 2.322 140 G HA2 0.451 4.409 3.960 -0.003 0.000 0.295 140 G HA3 0.451 4.409 3.960 -0.003 0.000 0.295 140 G C -2.686 172.170 174.900 -0.072 0.000 1.369 140 G CA -0.008 45.043 45.100 -0.083 0.000 0.821 140 G HN 0.604 nan 8.290 nan 0.000 0.536 141 P HA -0.240 nan 4.420 nan 0.000 0.208 141 P C 1.015 178.300 177.300 -0.026 0.000 0.999 141 P CA 2.279 65.356 63.100 -0.039 0.000 0.988 141 P CB 0.086 31.763 31.700 -0.038 0.000 0.745 142 E N -0.804 119.373 120.200 -0.038 0.000 2.358 142 E HA -0.034 4.314 4.350 -0.003 0.000 0.195 142 E C 1.999 178.616 176.600 0.028 0.000 1.010 142 E CA 0.291 56.716 56.400 0.041 0.000 0.856 142 E CB -0.962 28.827 29.700 0.148 0.000 0.795 142 E HN 0.100 nan 8.360 nan 0.000 0.504 143 V N 1.575 121.445 119.914 -0.072 0.000 2.261 143 V HA -0.297 3.821 4.120 -0.003 0.000 0.246 143 V C 1.862 177.940 176.094 -0.028 0.000 1.047 143 V CA 2.276 64.537 62.300 -0.064 0.000 1.015 143 V CB -0.715 31.036 31.823 -0.119 0.000 0.642 143 V HN 0.316 nan 8.190 nan 0.000 0.446 144 E N 1.692 121.875 120.200 -0.028 0.000 2.268 144 E HA -0.054 4.294 4.350 -0.003 0.000 0.195 144 E C 1.985 178.579 176.600 -0.010 0.000 0.995 144 E CA 1.223 57.612 56.400 -0.018 0.000 0.836 144 E CB -0.630 29.060 29.700 -0.016 0.000 0.763 144 E HN 0.551 nan 8.360 nan 0.000 0.491 145 A N 1.862 124.686 122.820 0.007 0.000 1.832 145 A HA 0.038 4.356 4.320 -0.003 0.000 0.214 145 A C 2.532 180.122 177.584 0.010 0.000 1.200 145 A CA 1.803 53.854 52.037 0.023 0.000 0.610 145 A CB -1.211 17.823 19.000 0.056 0.000 0.842 145 A HN 0.337 nan 8.150 nan 0.000 0.444 146 A N -0.080 122.752 122.820 0.020 0.000 1.948 146 A HA -0.158 4.160 4.320 -0.003 0.000 0.220 146 A C 2.152 179.628 177.584 -0.180 0.000 1.177 146 A CA 1.786 53.782 52.037 -0.069 0.000 0.636 146 A CB -0.705 18.268 19.000 -0.045 0.000 0.815 146 A HN 0.749 nan 8.150 nan 0.000 0.449 147 L N -0.699 120.456 121.223 -0.114 0.000 2.079 147 L HA -0.185 4.153 4.340 -0.003 0.000 0.210 147 L C 2.028 178.820 176.870 -0.131 0.000 1.081 147 L CA 2.747 57.517 54.840 -0.117 0.000 0.752 147 L CB -0.778 41.260 42.059 -0.034 0.000 0.896 147 L HN 0.475 nan 8.230 nan 0.000 0.433 148 K N -0.455 119.899 120.400 -0.077 0.000 2.137 148 K HA -0.009 4.309 4.320 -0.003 0.000 0.202 148 K C 2.232 178.790 176.600 -0.068 0.000 1.052 148 K CA 0.686 56.935 56.287 -0.063 0.000 0.961 148 K CB 0.050 32.535 32.500 -0.026 0.000 0.741 148 K HN 0.413 nan 8.250 nan 0.000 0.452 149 L N 0.096 121.297 121.223 -0.037 0.000 2.187 149 L HA -0.163 4.175 4.340 -0.003 0.000 0.213 149 L C 2.411 179.289 176.870 0.013 0.000 1.100 149 L CA 1.063 55.916 54.840 0.022 0.000 0.765 149 L CB -0.544 41.586 42.059 0.117 0.000 0.904 149 L HN 0.184 nan 8.230 nan 0.000 0.437 150 M N -0.206 119.344 119.600 -0.084 0.000 2.160 150 M HA -0.115 4.363 4.480 -0.003 0.000 0.264 150 M C 2.235 178.327 176.300 -0.347 0.000 1.073 150 M CA 1.512 56.735 55.300 -0.128 0.000 1.142 150 M CB -0.241 32.118 32.600 -0.402 0.000 1.358 150 M HN 0.211 nan 8.290 nan 0.000 0.422 151 E N 0.594 120.604 120.200 -0.316 0.000 2.130 151 E HA -0.224 4.124 4.350 -0.003 0.000 0.196 151 E C 1.657 178.149 176.600 -0.179 0.000 0.998 151 E CA 1.263 57.540 56.400 -0.206 0.000 0.806 151 E CB -0.112 29.537 29.700 -0.085 0.000 0.738 151 E HN 0.474 nan 8.360 nan 0.000 0.459 152 K N -0.339 119.962 120.400 -0.166 0.000 2.459 152 K HA 0.103 4.421 4.320 -0.003 0.000 0.193 152 K C 0.379 176.825 176.600 -0.257 0.000 1.030 152 K CA 0.057 56.252 56.287 -0.152 0.000 1.026 152 K CB 0.441 32.889 32.500 -0.086 0.000 0.809 152 K HN -0.015 nan 8.250 nan 0.000 0.504 153 R N -0.306 119.936 120.500 -0.429 0.000 3.763 153 R HA -0.132 4.206 4.340 -0.003 0.000 0.449 153 R C 0.254 176.406 176.300 -0.248 0.000 1.030 153 R CA 0.834 56.488 56.100 -0.743 0.000 1.126 153 R CB -1.599 28.266 30.300 -0.725 0.000 1.786 153 R HN 0.310 nan 8.270 nan 0.000 0.522 154 E N 0.046 120.213 120.200 -0.055 0.000 2.170 154 E HA -0.044 4.304 4.350 -0.003 0.000 0.191 154 E C 0.730 177.452 176.600 0.204 0.000 0.981 154 E CA 0.290 56.729 56.400 0.065 0.000 0.830 154 E CB -0.218 29.510 29.700 0.046 0.000 0.775 154 E HN 0.312 nan 8.360 nan 0.000 0.470 155 Y N 2.410 122.807 120.300 0.161 0.000 2.903 155 Y HA -0.125 4.424 4.550 -0.002 0.000 0.338 155 Y C 0.209 176.238 175.900 0.214 0.000 1.265 155 Y CA 0.440 58.674 58.100 0.224 0.000 1.532 155 Y CB 0.347 38.995 38.460 0.314 0.000 1.293 155 Y HN -0.278 nan 8.280 nan 0.000 0.609 156 K N 6.330 126.348 120.400 -0.637 0.000 2.542 156 K HA 0.324 4.642 4.320 -0.003 0.000 0.259 156 K C -1.332 174.689 176.600 -0.964 0.000 0.932 156 K CA -0.496 55.343 56.287 -0.746 0.000 0.820 156 K CB 1.759 34.028 32.500 -0.385 0.000 1.345 156 K HN 0.557 nan 8.250 nan 0.000 0.432 157 F N -0.787 118.732 119.950 -0.719 0.000 3.012 157 F HA 0.918 5.443 4.527 -0.003 0.000 0.346 157 F C -1.187 174.405 175.800 -0.347 0.000 1.239 157 F CA -1.432 56.249 58.000 -0.532 0.000 1.028 157 F CB 0.915 39.618 39.000 -0.496 0.000 1.497 157 F HN 0.412 nan 8.300 nan 0.000 0.521 158 A N -0.328 122.589 122.820 0.162 0.000 2.520 158 A HA 0.649 4.967 4.320 -0.003 0.000 0.298 158 A C -1.758 175.871 177.584 0.075 0.000 1.051 158 A CA -0.705 51.347 52.037 0.026 0.000 0.690 158 A CB 0.857 19.813 19.000 -0.072 0.000 1.281 158 A HN 0.948 nan 8.150 nan 0.000 0.402 159 C N 1.817 121.081 119.300 -0.060 0.000 2.347 159 C HA 0.561 5.019 4.460 -0.003 0.000 0.353 159 C C 0.725 175.711 174.990 -0.007 0.000 1.273 159 C CA -0.187 58.773 59.018 -0.096 0.000 1.861 159 C CB 0.087 27.622 27.740 -0.343 0.000 2.420 159 C HN 0.967 nan 8.230 nan 0.000 0.542 160 Q N 1.903 121.749 119.800 0.076 0.000 2.368 160 Q HA 0.383 4.721 4.340 -0.003 0.000 0.237 160 Q C -0.517 175.631 176.000 0.247 0.000 0.987 160 Q CA 0.436 56.325 55.803 0.144 0.000 0.896 160 Q CB 0.738 29.592 28.738 0.193 0.000 1.241 160 Q HN 0.785 nan 8.270 nan 0.000 0.485 161 T N 3.691 118.398 114.554 0.255 0.000 2.815 161 T HA 0.437 4.785 4.350 -0.003 0.000 0.289 161 T C -1.224 173.639 174.700 0.272 0.000 1.000 161 T CA -0.324 61.974 62.100 0.328 0.000 0.958 161 T CB 0.204 69.299 68.868 0.377 0.000 0.944 161 T HN 0.392 nan 8.240 nan 0.000 0.442 162 F N 1.902 121.952 119.950 0.166 0.000 2.461 162 F HA 0.675 5.200 4.527 -0.003 0.000 0.332 162 F C 0.045 175.919 175.800 0.123 0.000 1.073 162 F CA -1.247 56.833 58.000 0.133 0.000 1.017 162 F CB 1.008 40.064 39.000 0.094 0.000 1.301 162 F HN 0.252 nan 8.300 nan 0.000 0.492 163 L N 1.549 122.957 121.223 0.308 0.000 2.329 163 L HA 0.415 4.753 4.340 -0.003 0.000 0.279 163 L C -0.708 176.277 176.870 0.192 0.000 1.014 163 L CA -1.230 53.722 54.840 0.187 0.000 0.814 163 L CB 1.706 43.844 42.059 0.131 0.000 1.257 163 L HN 0.325 nan 8.230 nan 0.000 0.424 164 K N 1.906 122.377 120.400 0.117 0.000 2.220 164 K HA 0.063 4.381 4.320 -0.003 0.000 0.283 164 K C -0.440 176.198 176.600 0.065 0.000 1.098 164 K CA -0.196 56.145 56.287 0.090 0.000 0.928 164 K CB -0.057 32.479 32.500 0.061 0.000 1.214 164 K HN 0.312 nan 8.250 nan 0.000 0.442 165 D N 4.221 124.665 120.400 0.074 0.000 2.455 165 D HA -0.006 4.633 4.640 -0.003 0.000 0.234 165 D C -0.566 175.749 176.300 0.026 0.000 1.224 165 D CA 0.089 54.118 54.000 0.048 0.000 0.999 165 D CB 0.126 40.963 40.800 0.063 0.000 1.072 165 D HN 0.640 nan 8.370 nan 0.000 0.514 166 E N 2.124 122.329 120.200 0.009 0.000 2.449 166 E HA 0.371 4.719 4.350 -0.003 0.000 0.278 166 E C -0.714 175.874 176.600 -0.021 0.000 0.992 166 E CA -1.014 55.387 56.400 0.002 0.000 0.807 166 E CB 0.700 30.410 29.700 0.017 0.000 1.350 166 E HN 0.159 nan 8.360 nan 0.000 0.462 167 I N 1.138 121.703 120.570 -0.009 0.000 2.474 167 I HA 0.360 4.528 4.170 -0.003 0.000 0.287 167 I C 0.456 176.628 176.117 0.090 0.000 1.048 167 I CA -0.367 60.933 61.300 0.001 0.000 1.383 167 I CB 0.614 38.643 38.000 0.048 0.000 1.412 167 I HN 0.347 nan 8.210 nan 0.000 0.531 168 R N 5.976 126.563 120.500 0.145 0.000 2.799 168 R HA 0.434 4.772 4.340 -0.003 0.000 0.270 168 R C -2.750 173.679 176.300 0.215 0.000 1.010 168 R CA -1.850 54.365 56.100 0.192 0.000 0.916 168 R CB 2.120 32.458 30.300 0.063 0.000 1.228 168 R HN 0.301 nan 8.270 nan 0.000 0.469 169 P HA -0.008 nan 4.420 nan 0.000 0.267 169 P C 0.723 177.865 177.300 -0.263 0.000 1.205 169 P CA -0.118 62.687 63.100 -0.492 0.000 0.765 169 P CB 0.549 31.995 31.700 -0.424 0.000 0.828 170 M N 2.175 121.608 119.600 -0.278 0.000 2.195 170 M HA -0.230 4.248 4.480 -0.003 0.000 0.254 170 M C 1.891 178.127 176.300 -0.107 0.000 1.083 170 M CA 1.910 57.131 55.300 -0.132 0.000 1.069 170 M CB -1.413 31.126 32.600 -0.103 0.000 1.364 170 M HN 0.538 nan 8.290 nan 0.000 0.403 171 E N 0.496 120.615 120.200 -0.135 0.000 2.007 171 E HA -0.193 4.155 4.350 -0.003 0.000 0.194 171 E C 2.209 178.767 176.600 -0.070 0.000 0.999 171 E CA 2.338 58.683 56.400 -0.092 0.000 0.811 171 E CB -0.067 29.576 29.700 -0.096 0.000 0.762 171 E HN 0.454 nan 8.360 nan 0.000 0.450 172 K N 0.517 120.874 120.400 -0.071 0.000 2.211 172 K HA -0.112 4.206 4.320 -0.003 0.000 0.204 172 K C 2.091 178.665 176.600 -0.043 0.000 1.047 172 K CA 1.598 57.856 56.287 -0.048 0.000 0.935 172 K CB -1.225 31.255 32.500 -0.035 0.000 0.728 172 K HN 0.147 nan 8.250 nan 0.000 0.452 173 V N 0.696 120.582 119.914 -0.048 0.000 2.261 173 V HA -0.260 3.858 4.120 -0.003 0.000 0.246 173 V C 2.680 178.753 176.094 -0.035 0.000 1.047 173 V CA 2.267 64.543 62.300 -0.039 0.000 1.015 173 V CB -0.475 31.323 31.823 -0.041 0.000 0.642 173 V HN 0.575 nan 8.190 nan 0.000 0.446 174 R N 0.052 120.530 120.500 -0.036 0.000 2.115 174 R HA -0.000 4.338 4.340 -0.003 0.000 0.230 174 R C 2.234 178.517 176.300 -0.029 0.000 1.111 174 R CA 1.281 57.364 56.100 -0.028 0.000 0.976 174 R CB -0.652 29.632 30.300 -0.027 0.000 0.870 174 R HN 0.536 nan 8.270 nan 0.000 0.445 175 A N -0.175 122.625 122.820 -0.034 0.000 2.172 175 A HA 0.097 4.415 4.320 -0.003 0.000 0.216 175 A C 1.368 178.930 177.584 -0.037 0.000 1.154 175 A CA 1.004 53.022 52.037 -0.033 0.000 0.701 175 A CB -0.573 18.407 19.000 -0.035 0.000 0.789 175 A HN 0.442 nan 8.150 nan 0.000 0.465 176 G N -0.584 108.193 108.800 -0.038 0.000 2.225 176 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.264 176 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.264 176 G C 0.261 175.125 174.900 -0.061 0.000 1.060 176 G CA 0.484 45.556 45.100 -0.046 0.000 0.833 176 G HN 0.550 nan 8.290 nan 0.000 0.498 177 K N 0.886 121.256 120.400 -0.052 0.000 3.100 177 K HA 0.173 4.491 4.320 -0.003 0.000 0.256 177 K C 0.747 177.316 176.600 -0.051 0.000 1.146 177 K CA 0.012 56.267 56.287 -0.055 0.000 1.233 177 K CB 0.078 32.555 32.500 -0.038 0.000 1.226 177 K HN 0.345 nan 8.250 nan 0.000 0.442 178 T N 2.026 116.543 114.554 -0.061 0.000 2.867 178 T HA 0.055 4.403 4.350 -0.003 0.000 0.297 178 T C 0.478 175.145 174.700 -0.056 0.000 0.989 178 T CA 0.079 62.151 62.100 -0.047 0.000 1.159 178 T CB 0.412 69.254 68.868 -0.044 0.000 0.928 178 T HN 0.237 nan 8.240 nan 0.000 0.538 179 R N 2.592 123.079 120.500 -0.020 0.000 2.539 179 R HA 0.485 4.823 4.340 -0.003 0.000 0.275 179 R C 0.541 176.847 176.300 0.011 0.000 1.077 179 R CA -0.452 55.643 56.100 -0.009 0.000 1.097 179 R CB 0.530 30.841 30.300 0.019 0.000 1.018 179 R HN 0.665 nan 8.270 nan 0.000 0.483 180 I N -1.935 118.646 120.570 0.017 0.000 2.648 180 I HA 0.546 4.714 4.170 -0.003 0.000 0.304 180 I C -0.556 175.637 176.117 0.126 0.000 1.009 180 I CA -1.208 60.135 61.300 0.071 0.000 1.114 180 I CB 2.057 40.081 38.000 0.039 0.000 1.293 180 I HN 0.123 nan 8.210 nan 0.000 0.449 181 V N 3.646 123.675 119.914 0.193 0.000 2.357 181 V HA 0.209 4.327 4.120 -0.003 0.000 0.281 181 V C -0.758 175.484 176.094 0.247 0.000 1.015 181 V CA -0.609 61.805 62.300 0.189 0.000 0.827 181 V CB 1.210 33.117 31.823 0.140 0.000 1.018 181 V HN 0.718 nan 8.190 nan 0.000 0.432 182 D N 4.459 125.005 120.400 0.243 0.000 2.357 182 D HA 0.055 4.693 4.640 -0.003 0.000 0.265 182 D C 0.004 176.418 176.300 0.191 0.000 1.334 182 D CA 0.185 54.352 54.000 0.279 0.000 0.984 182 D CB 1.742 42.751 40.800 0.348 0.000 1.077 182 D HN 0.202 nan 8.370 nan 0.000 0.514 183 V N 4.330 124.365 119.914 0.202 0.000 2.353 183 V HA 0.043 4.161 4.120 -0.003 0.000 0.264 183 V C 0.369 176.522 176.094 0.099 0.000 1.049 183 V CA -0.587 61.787 62.300 0.124 0.000 0.896 183 V CB 0.642 32.518 31.823 0.088 0.000 1.025 183 V HN 0.276 nan 8.190 nan 0.000 0.475 184 L N 8.761 130.008 121.223 0.039 0.000 2.439 184 L HA 0.423 4.761 4.340 -0.003 0.000 0.261 184 L C -1.980 174.897 176.870 0.012 0.000 1.153 184 L CA -1.888 52.922 54.840 -0.049 0.000 0.808 184 L CB -0.163 41.791 42.059 -0.174 0.000 1.126 184 L HN 0.367 nan 8.230 nan 0.000 0.460 185 P HA -0.063 nan 4.420 nan 0.000 0.262 185 P C 1.035 178.476 177.300 0.235 0.000 1.199 185 P CA 0.166 63.344 63.100 0.129 0.000 0.763 185 P CB 0.561 32.311 31.700 0.083 0.000 0.790 186 V N 4.055 124.167 119.914 0.330 0.000 2.764 186 V HA -0.264 3.854 4.120 -0.003 0.000 0.261 186 V C 2.014 178.230 176.094 0.203 0.000 1.108 186 V CA 2.358 64.806 62.300 0.247 0.000 1.129 186 V CB -0.826 31.143 31.823 0.244 0.000 0.701 186 V HN 0.601 nan 8.190 nan 0.000 0.495 187 E N -0.420 119.931 120.200 0.253 0.000 2.158 187 E HA -0.289 4.059 4.350 -0.003 0.000 0.191 187 E C 2.011 178.682 176.600 0.118 0.000 0.982 187 E CA 1.726 58.210 56.400 0.141 0.000 0.823 187 E CB -0.803 28.960 29.700 0.105 0.000 0.766 187 E HN 0.824 nan 8.360 nan 0.000 0.468 188 H N 1.154 120.247 119.070 0.038 0.000 2.353 188 H HA -0.064 4.490 4.556 -0.003 0.000 0.300 188 H C 1.886 177.229 175.328 0.026 0.000 1.090 188 H CA 1.863 57.919 56.048 0.013 0.000 1.327 188 H CB -0.139 29.506 29.762 -0.195 0.000 1.383 188 H HN 0.089 nan 8.280 nan 0.000 0.508 189 I N 0.171 120.751 120.570 0.016 0.000 2.226 189 I HA -0.224 3.944 4.170 -0.003 0.000 0.245 189 I C 2.693 178.799 176.117 -0.017 0.000 1.100 189 I CA 0.996 62.282 61.300 -0.024 0.000 1.374 189 I CB -0.663 37.369 38.000 0.053 0.000 1.057 189 I HN 0.346 nan 8.210 nan 0.000 0.413 190 L N -1.043 120.197 121.223 0.028 0.000 1.994 190 L HA -0.296 4.042 4.340 -0.003 0.000 0.208 190 L C 2.576 179.461 176.870 0.024 0.000 1.071 190 L CA 1.691 56.545 54.840 0.023 0.000 0.745 190 L CB -0.449 41.626 42.059 0.026 0.000 0.892 190 L HN 0.236 nan 8.230 nan 0.000 0.431 191 Y N 0.474 120.731 120.300 -0.072 0.000 2.352 191 Y HA -0.230 4.318 4.550 -0.003 0.000 0.292 191 Y C 2.467 178.317 175.900 -0.083 0.000 1.136 191 Y CA 1.939 60.003 58.100 -0.060 0.000 1.227 191 Y CB -0.405 38.039 38.460 -0.026 0.000 0.991 191 Y HN 0.226 nan 8.280 nan 0.000 0.545 192 T N 0.811 115.295 114.554 -0.117 0.000 2.674 192 T HA -0.227 4.121 4.350 -0.003 0.000 0.265 192 T C 1.740 176.372 174.700 -0.113 0.000 1.039 192 T CA 2.049 64.041 62.100 -0.180 0.000 1.150 192 T CB -0.297 68.433 68.868 -0.230 0.000 0.864 192 T HN 0.475 nan 8.240 nan 0.000 0.427 193 R N 0.860 121.322 120.500 -0.063 0.000 2.235 193 R HA 0.215 4.553 4.340 -0.003 0.000 0.213 193 R C 2.288 178.562 176.300 -0.043 0.000 1.059 193 R CA 0.775 56.871 56.100 -0.007 0.000 0.997 193 R CB -0.486 29.823 30.300 0.015 0.000 0.884 193 R HN 0.327 nan 8.270 nan 0.000 0.462 194 M N 0.050 119.568 119.600 -0.137 0.000 2.319 194 M HA 0.023 4.501 4.480 -0.003 0.000 0.265 194 M C 1.694 177.867 176.300 -0.213 0.000 1.068 194 M CA 1.249 56.436 55.300 -0.189 0.000 1.118 194 M CB 0.088 32.509 32.600 -0.299 0.000 1.395 194 M HN 0.205 nan 8.290 nan 0.000 0.435 195 M N -0.252 119.201 119.600 -0.244 0.000 2.216 195 M HA 0.069 4.547 4.480 -0.003 0.000 0.264 195 M C 1.815 178.208 176.300 0.155 0.000 1.080 195 M CA 1.394 56.630 55.300 -0.107 0.000 1.153 195 M CB -0.403 32.105 32.600 -0.153 0.000 1.356 195 M HN 0.305 nan 8.290 nan 0.000 0.432 196 I N -4.156 116.526 120.570 0.186 0.000 3.966 196 I HA 0.411 4.579 4.170 -0.003 0.000 0.324 196 I C 1.420 177.736 176.117 0.332 0.000 1.517 196 I CA -0.057 61.489 61.300 0.409 0.000 1.117 196 I CB -0.541 37.801 38.000 0.570 0.000 1.190 196 I HN 0.067 nan 8.210 nan 0.000 0.466 197 G N 1.812 110.713 108.800 0.169 0.000 2.448 197 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.219 197 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.219 197 G C 1.678 176.655 174.900 0.129 0.000 1.127 197 G CA 0.777 45.957 45.100 0.132 0.000 0.766 197 G HN 0.389 nan 8.290 nan 0.000 0.552 198 R N -0.548 120.020 120.500 0.114 0.000 2.119 198 R HA 0.093 4.431 4.340 -0.003 0.000 0.222 198 R C 2.058 178.409 176.300 0.085 0.000 1.088 198 R CA 0.774 56.913 56.100 0.064 0.000 0.984 198 R CB -0.588 29.718 30.300 0.009 0.000 0.884 198 R HN 0.322 nan 8.270 nan 0.000 0.447 199 F N -0.046 119.923 119.950 0.032 0.000 2.113 199 F HA -0.172 4.353 4.527 -0.003 0.000 0.297 199 F C 1.801 177.644 175.800 0.072 0.000 1.103 199 F CA 1.376 59.413 58.000 0.061 0.000 1.248 199 F CB -0.604 38.572 39.000 0.293 0.000 0.999 199 F HN 0.038 nan 8.300 nan 0.000 0.475 200 C N 0.876 120.214 119.300 0.063 0.000 2.425 200 C HA -0.045 4.413 4.460 -0.003 0.000 0.277 200 C C 3.158 178.123 174.990 -0.041 0.000 1.280 200 C CA 0.900 59.867 59.018 -0.084 0.000 1.744 200 C CB -1.923 25.905 27.740 0.147 0.000 1.989 200 C HN 0.660 nan 8.230 nan 0.000 0.491 201 A N 0.209 123.077 122.820 0.081 0.000 1.865 201 A HA -0.286 4.032 4.320 -0.003 0.000 0.217 201 A C 2.063 179.671 177.584 0.039 0.000 1.191 201 A CA 2.217 54.329 52.037 0.126 0.000 0.623 201 A CB -0.755 18.278 19.000 0.056 0.000 0.826 201 A HN 0.562 nan 8.150 nan 0.000 0.444 202 Q N -1.413 118.342 119.800 -0.076 0.000 2.124 202 Q HA -0.090 4.248 4.340 -0.003 0.000 0.202 202 Q C 2.179 178.077 176.000 -0.169 0.000 0.977 202 Q CA 1.417 57.154 55.803 -0.111 0.000 0.850 202 Q CB -0.253 28.400 28.738 -0.141 0.000 0.901 202 Q HN 0.599 nan 8.270 nan 0.000 0.429 203 M N -0.675 118.721 119.600 -0.340 0.000 2.082 203 M HA -0.241 4.237 4.480 -0.003 0.000 0.258 203 M C 1.933 178.109 176.300 -0.206 0.000 1.071 203 M CA 2.018 57.086 55.300 -0.388 0.000 1.103 203 M CB -1.109 31.134 32.600 -0.596 0.000 1.307 203 M HN 0.412 nan 8.290 nan 0.000 0.409 204 H N -0.455 118.575 119.070 -0.067 0.000 2.319 204 H HA -0.102 4.452 4.556 -0.003 0.000 0.299 204 H C 2.237 177.576 175.328 0.017 0.000 1.092 204 H CA 2.110 58.159 56.048 0.002 0.000 1.302 204 H CB -0.316 29.452 29.762 0.010 0.000 1.373 204 H HN 0.400 nan 8.280 nan 0.000 0.497 205 S N 0.469 116.239 115.700 0.118 0.000 2.383 205 S HA -0.123 4.345 4.470 -0.003 0.000 0.229 205 S C 1.318 175.947 174.600 0.049 0.000 1.030 205 S CA 1.295 59.535 58.200 0.066 0.000 1.002 205 S CB -0.039 63.179 63.200 0.030 0.000 0.829 205 S HN 0.499 nan 8.310 nan 0.000 0.467 206 N N 2.300 121.014 118.700 0.024 0.000 2.321 206 N HA 0.106 4.844 4.740 -0.003 0.000 0.242 206 N C -0.689 174.854 175.510 0.055 0.000 1.141 206 N CA -0.123 52.942 53.050 0.025 0.000 0.864 206 N CB -0.104 38.375 38.487 -0.014 0.000 1.100 206 N HN 0.639 nan 8.380 nan 0.000 0.510 207 N N 0.565 119.327 118.700 0.104 0.000 2.412 207 N HA 0.284 5.022 4.740 -0.003 0.000 0.254 207 N C 0.518 176.173 175.510 0.242 0.000 1.232 207 N CA 0.200 53.352 53.050 0.170 0.000 0.880 207 N CB 0.721 39.364 38.487 0.260 0.000 1.076 207 N HN 0.082 nan 8.380 nan 0.000 0.458 208 G N 0.684 109.609 108.800 0.209 0.000 2.320 208 G HA2 0.148 4.106 3.960 -0.003 0.000 0.297 208 G HA3 0.148 4.106 3.960 -0.003 0.000 0.297 208 G C -2.592 172.326 174.900 0.030 0.000 1.344 208 G CA -0.778 44.457 45.100 0.226 0.000 0.851 208 G HN 0.394 nan 8.290 nan 0.000 0.567 209 P HA -0.137 nan 4.420 nan 0.000 0.226 209 P C 1.173 178.392 177.300 -0.136 0.000 1.146 209 P CA 1.130 64.096 63.100 -0.224 0.000 0.773 209 P CB 0.439 31.627 31.700 -0.854 0.000 0.772 210 Q N 1.291 121.044 119.800 -0.079 0.000 1.813 210 Q HA -0.093 4.245 4.340 -0.003 0.000 0.261 210 Q C 2.125 178.119 176.000 -0.009 0.000 0.975 210 Q CA 1.344 57.124 55.803 -0.038 0.000 0.881 210 Q CB -1.085 27.639 28.738 -0.024 0.000 0.924 210 Q HN 0.126 nan 8.270 nan 0.000 0.425 211 I N -1.565 119.000 120.570 -0.008 0.000 3.010 211 I HA 0.124 4.292 4.170 -0.003 0.000 0.271 211 I C 1.105 177.296 176.117 0.123 0.000 1.293 211 I CA 1.574 62.873 61.300 -0.002 0.000 1.452 211 I CB -1.966 36.009 38.000 -0.041 0.000 1.082 211 I HN 0.518 nan 8.210 nan 0.000 0.484 212 G N 1.385 110.240 108.800 0.092 0.000 2.198 212 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.260 212 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.260 212 G C 0.246 175.209 174.900 0.104 0.000 1.025 212 G CA 0.652 45.818 45.100 0.110 0.000 0.769 212 G HN 0.863 nan 8.290 nan 0.000 0.507 213 S N -1.091 114.663 115.700 0.090 0.000 2.503 213 S HA 0.823 5.291 4.470 -0.003 0.000 0.301 213 S C 0.852 175.539 174.600 0.145 0.000 1.087 213 S CA 0.419 58.675 58.200 0.093 0.000 1.042 213 S CB 1.904 65.132 63.200 0.046 0.000 1.043 213 S HN 1.588 nan 8.310 nan 0.000 0.489 214 A N 3.598 126.555 122.820 0.228 0.000 2.382 214 A HA 0.442 4.760 4.320 -0.003 0.000 0.228 214 A C 0.213 178.103 177.584 0.509 0.000 1.217 214 A CA -0.064 52.246 52.037 0.455 0.000 0.923 214 A CB -0.046 19.391 19.000 0.729 0.000 0.979 214 A HN 0.712 nan 8.150 nan 0.000 0.515 215 V N 0.687 120.680 119.914 0.131 0.000 2.599 215 V HA 0.413 4.531 4.120 -0.003 0.000 0.300 215 V C 1.611 177.893 176.094 0.313 0.000 1.034 215 V CA 1.396 63.717 62.300 0.036 0.000 1.115 215 V CB 0.149 31.828 31.823 -0.239 0.000 0.934 215 V HN 1.137 nan 8.190 nan 0.000 0.485 216 G N 2.811 111.898 108.800 0.479 0.000 2.195 216 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.246 216 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.246 216 G C 0.443 175.520 174.900 0.295 0.000 0.984 216 G CA 0.013 45.364 45.100 0.418 0.000 0.633 216 G HN 1.312 nan 8.290 nan 0.000 0.525 217 C N -0.203 119.316 119.300 0.364 0.000 2.580 217 C HA 0.794 5.252 4.460 -0.003 0.000 0.371 217 C C 0.565 175.688 174.990 0.221 0.000 1.308 217 C CA -0.524 58.685 59.018 0.320 0.000 2.428 217 C CB 1.280 29.332 27.740 0.521 0.000 2.529 217 C HN 0.650 nan 8.230 nan 0.000 0.657 218 N N 2.231 121.022 118.700 0.152 0.000 2.800 218 N HA 0.353 5.091 4.740 -0.003 0.000 0.240 218 N C -1.062 174.493 175.510 0.075 0.000 1.096 218 N CA -2.359 50.737 53.050 0.078 0.000 0.877 218 N CB 0.668 39.177 38.487 0.037 0.000 1.138 218 N HN 0.552 nan 8.380 nan 0.000 0.509 219 P HA -0.229 nan 4.420 nan 0.000 0.219 219 P C 0.500 177.689 177.300 -0.185 0.000 1.151 219 P CA 1.250 64.303 63.100 -0.079 0.000 0.850 219 P CB 0.479 31.898 31.700 -0.468 0.000 0.784 220 D N -0.602 119.744 120.400 -0.091 0.000 2.218 220 D HA -0.112 4.526 4.640 -0.003 0.000 0.204 220 D C 1.817 178.218 176.300 0.169 0.000 0.976 220 D CA 1.319 55.342 54.000 0.038 0.000 0.853 220 D CB -0.012 40.860 40.800 0.119 0.000 0.939 220 D HN 0.189 nan 8.370 nan 0.000 0.481 221 V N -3.614 116.346 119.914 0.077 0.000 3.371 221 V HA 0.175 4.293 4.120 -0.003 0.000 0.246 221 V C 0.993 177.097 176.094 0.016 0.000 1.303 221 V CA 0.159 62.464 62.300 0.008 0.000 1.156 221 V CB 0.140 31.907 31.823 -0.092 0.000 0.929 221 V HN -0.188 nan 8.190 nan 0.000 0.459 222 D N -0.062 120.335 120.400 -0.005 0.000 2.378 222 D HA -0.084 4.554 4.640 -0.003 0.000 0.227 222 D C 1.604 177.766 176.300 -0.231 0.000 1.012 222 D CA 0.846 54.684 54.000 -0.269 0.000 0.905 222 D CB -0.258 40.265 40.800 -0.460 0.000 0.895 222 D HN 0.707 nan 8.370 nan 0.000 0.532 223 W N 0.892 122.133 121.300 -0.098 0.000 2.519 223 W HA -0.105 4.553 4.660 -0.004 0.000 0.266 223 W C 2.051 178.726 176.519 0.260 0.000 1.253 223 W CA 0.105 57.546 57.345 0.159 0.000 1.274 223 W CB 0.377 29.903 29.460 0.111 0.000 1.114 223 W HN -0.003 nan 8.180 nan 0.000 0.596 224 Q N 0.505 120.521 119.800 0.360 0.000 2.033 224 Q HA -0.125 4.213 4.340 -0.003 0.000 0.196 224 Q C 2.240 178.381 176.000 0.235 0.000 0.970 224 Q CA 1.144 57.188 55.803 0.403 0.000 0.828 224 Q CB -0.550 28.357 28.738 0.283 0.000 0.895 224 Q HN 0.191 nan 8.270 nan 0.000 0.440 225 R N -0.411 120.131 120.500 0.070 0.000 2.122 225 R HA -0.189 4.149 4.340 -0.003 0.000 0.236 225 R C 2.326 178.721 176.300 0.159 0.000 1.129 225 R CA 1.943 58.065 56.100 0.037 0.000 0.925 225 R CB -0.473 29.737 30.300 -0.149 0.000 0.850 225 R HN 0.214 nan 8.270 nan 0.000 0.431 226 F N -0.303 119.702 119.950 0.092 0.000 2.046 226 F HA -0.111 4.415 4.527 -0.003 0.000 0.297 226 F C 2.633 178.347 175.800 -0.144 0.000 1.123 226 F CA 1.256 59.252 58.000 -0.006 0.000 1.199 226 F CB -1.633 37.279 39.000 -0.146 0.000 0.972 226 F HN 0.215 nan 8.300 nan 0.000 0.474 227 G N -0.151 108.531 108.800 -0.197 0.000 2.574 227 G HA2 -0.364 3.594 3.960 -0.003 0.000 0.220 227 G HA3 -0.364 3.594 3.960 -0.003 0.000 0.220 227 G C 1.680 176.285 174.900 -0.492 0.000 1.173 227 G CA 2.471 47.023 45.100 -0.914 0.000 0.772 227 G HN 0.453 nan 8.290 nan 0.000 0.585 228 T N -1.410 113.138 114.554 -0.011 0.000 2.708 228 T HA -0.215 4.133 4.350 -0.003 0.000 0.266 228 T C 2.067 176.861 174.700 0.157 0.000 1.037 228 T CA 1.749 63.975 62.100 0.209 0.000 1.146 228 T CB -0.682 68.342 68.868 0.261 0.000 0.865 228 T HN 0.516 nan 8.240 nan 0.000 0.435 229 H N 0.966 120.100 119.070 0.106 0.000 2.353 229 H HA -0.039 4.515 4.556 -0.003 0.000 0.298 229 H C 1.089 176.417 175.328 0.000 0.000 1.103 229 H CA 1.652 57.739 56.048 0.065 0.000 1.293 229 H CB -0.585 29.213 29.762 0.060 0.000 1.372 229 H HN 0.439 nan 8.280 nan 0.000 0.501 230 F N -0.507 119.426 119.950 -0.028 0.000 2.693 230 F HA 0.305 4.830 4.527 -0.003 0.000 0.303 230 F C 1.816 177.578 175.800 -0.063 0.000 1.143 230 F CA 0.502 58.432 58.000 -0.117 0.000 1.389 230 F CB 0.099 38.911 39.000 -0.313 0.000 1.060 230 F HN 0.306 nan 8.300 nan 0.000 0.535 231 A N -1.157 121.724 122.820 0.103 0.000 2.303 231 A HA 0.090 4.408 4.320 -0.003 0.000 0.217 231 A C 1.888 179.501 177.584 0.048 0.000 1.205 231 A CA 0.221 52.313 52.037 0.093 0.000 0.875 231 A CB -0.038 19.049 19.000 0.144 0.000 0.910 231 A HN 0.280 nan 8.150 nan 0.000 0.501 232 Q N -0.967 118.843 119.800 0.017 0.000 2.163 232 Q HA 0.105 4.443 4.340 -0.003 0.000 0.198 232 Q C -0.381 175.479 176.000 -0.232 0.000 0.954 232 Q CA 0.714 56.420 55.803 -0.161 0.000 0.851 232 Q CB -0.169 28.345 28.738 -0.373 0.000 0.928 232 Q HN 0.704 nan 8.270 nan 0.000 0.459 233 Y N 0.390 120.605 120.300 -0.141 0.000 2.379 233 Y HA 0.064 4.612 4.550 -0.003 0.000 0.337 233 Y C 1.480 177.338 175.900 -0.070 0.000 1.238 233 Y CA -0.335 57.706 58.100 -0.098 0.000 1.405 233 Y CB 0.474 38.883 38.460 -0.085 0.000 1.310 233 Y HN -0.104 nan 8.280 nan 0.000 0.569 234 R N 0.909 121.454 120.500 0.076 0.000 2.061 234 R HA -0.026 4.312 4.340 -0.003 0.000 0.230 234 R C -0.308 175.973 176.300 -0.032 0.000 1.140 234 R CA 1.065 57.174 56.100 0.016 0.000 0.940 234 R CB -0.373 29.939 30.300 0.021 0.000 0.839 234 R HN 0.682 nan 8.270 nan 0.000 0.429 235 N N 0.501 119.160 118.700 -0.069 0.000 2.314 235 N HA 0.299 5.037 4.740 -0.003 0.000 0.304 235 N C -1.099 174.113 175.510 -0.497 0.000 1.073 235 N CA -0.374 52.420 53.050 -0.427 0.000 0.822 235 N CB 3.039 41.067 38.487 -0.765 0.000 1.280 235 N HN -0.198 nan 8.380 nan 0.000 0.489 236 V N 1.818 121.360 119.914 -0.621 0.000 2.577 236 V HA 0.435 4.553 4.120 -0.003 0.000 0.303 236 V C -0.712 175.098 176.094 -0.472 0.000 1.042 236 V CA -0.843 61.260 62.300 -0.328 0.000 0.872 236 V CB 2.065 33.822 31.823 -0.109 0.000 0.998 236 V HN 0.560 nan 8.190 nan 0.000 0.423 237 W N 1.697 122.894 121.300 -0.172 0.000 2.570 237 W HA 0.469 5.127 4.660 -0.003 0.000 0.337 237 W C -0.377 176.069 176.519 -0.121 0.000 1.067 237 W CA -0.490 56.694 57.345 -0.269 0.000 1.229 237 W CB 2.069 31.052 29.460 -0.796 0.000 1.355 237 W HN 0.490 nan 8.180 nan 0.000 0.555 238 D N 2.046 122.558 120.400 0.187 0.000 2.634 238 D HA 0.230 4.868 4.640 -0.003 0.000 0.318 238 D C -0.260 176.155 176.300 0.190 0.000 1.226 238 D CA -0.154 53.943 54.000 0.162 0.000 0.899 238 D CB 0.411 41.300 40.800 0.149 0.000 1.025 238 D HN -0.132 nan 8.370 nan 0.000 0.501 239 V N 1.373 121.394 119.914 0.178 0.000 2.901 239 V HA 0.125 4.243 4.120 -0.003 0.000 0.307 239 V C 0.603 176.753 176.094 0.094 0.000 1.084 239 V CA 0.107 62.492 62.300 0.142 0.000 1.184 239 V CB 0.952 32.775 31.823 -0.001 0.000 0.941 239 V HN 0.351 nan 8.190 nan 0.000 0.493 240 D N 0.735 121.132 120.400 -0.006 0.000 2.863 240 D HA 0.543 5.181 4.640 -0.003 0.000 0.245 240 D C -1.205 175.048 176.300 -0.078 0.000 1.211 240 D CA -0.371 53.647 54.000 0.031 0.000 0.888 240 D CB 1.307 42.127 40.800 0.033 0.000 1.483 240 D HN 0.461 nan 8.370 nan 0.000 0.533 241 Y N 0.536 120.852 120.300 0.028 0.000 2.488 241 Y HA 0.526 5.074 4.550 -0.004 0.000 0.325 241 Y C 0.507 176.450 175.900 0.070 0.000 1.204 241 Y CA -0.992 57.150 58.100 0.070 0.000 1.229 241 Y CB 1.906 40.465 38.460 0.165 0.000 1.274 241 Y HN 0.201 nan 8.280 nan 0.000 0.493 242 S N 1.441 117.286 115.700 0.242 0.000 2.532 242 S HA 0.539 5.007 4.470 -0.003 0.000 0.318 242 S C -0.235 174.435 174.600 0.117 0.000 1.083 242 S CA -0.031 58.246 58.200 0.129 0.000 1.131 242 S CB -0.416 62.824 63.200 0.066 0.000 0.973 242 S HN 1.163 nan 8.310 nan 0.000 0.468 243 A N 4.142 127.021 122.820 0.098 0.000 2.667 243 A HA -0.205 4.113 4.320 -0.003 0.000 0.298 243 A C 0.682 178.282 177.584 0.027 0.000 1.483 243 A CA 0.826 52.880 52.037 0.029 0.000 0.738 243 A CB -2.668 16.300 19.000 -0.054 0.000 1.067 243 A HN 1.298 nan 8.150 nan 0.000 0.451 244 F N 1.269 121.184 119.950 -0.058 0.000 2.065 244 F HA -0.252 4.273 4.527 -0.003 0.000 0.298 244 F C 1.893 177.397 175.800 -0.493 0.000 1.112 244 F CA 2.764 60.664 58.000 -0.166 0.000 1.212 244 F CB -0.095 38.802 39.000 -0.171 0.000 0.975 244 F HN 0.585 nan 8.300 nan 0.000 0.476 245 D N 0.747 120.984 120.400 -0.272 0.000 2.088 245 D HA -0.235 4.403 4.640 -0.003 0.000 0.191 245 D C 2.386 178.418 176.300 -0.447 0.000 0.992 245 D CA 1.754 55.545 54.000 -0.348 0.000 0.831 245 D CB -1.141 39.666 40.800 0.011 0.000 0.973 245 D HN 0.406 nan 8.370 nan 0.000 0.447 246 A N 1.090 123.744 122.820 -0.276 0.000 2.024 246 A HA -0.175 4.143 4.320 -0.003 0.000 0.220 246 A C 1.732 179.155 177.584 -0.269 0.000 1.164 246 A CA 1.251 53.124 52.037 -0.274 0.000 0.643 246 A CB -0.366 18.400 19.000 -0.390 0.000 0.806 246 A HN 0.155 nan 8.150 nan 0.000 0.451 247 N N 0.042 118.539 118.700 -0.339 0.000 2.268 247 N HA 0.008 4.746 4.740 -0.003 0.000 0.204 247 N C -0.639 174.737 175.510 -0.223 0.000 1.124 247 N CA 0.034 52.941 53.050 -0.238 0.000 0.838 247 N CB -0.048 38.347 38.487 -0.153 0.000 0.994 247 N HN 0.491 nan 8.380 nan 0.000 0.489 248 H N 1.151 120.131 119.070 -0.150 0.000 3.017 248 H HA 0.023 4.577 4.556 -0.003 0.000 0.276 248 H C 0.992 176.248 175.328 -0.120 0.000 1.062 248 H CA -0.565 55.401 56.048 -0.137 0.000 1.486 248 H CB -0.014 29.648 29.762 -0.167 0.000 1.507 248 H HN 0.218 nan 8.280 nan 0.000 0.508 249 C N 2.550 121.830 119.300 -0.033 0.000 2.642 249 C HA 0.071 4.529 4.460 -0.003 0.000 0.420 249 C C 2.052 176.982 174.990 -0.101 0.000 1.349 249 C CA -0.526 58.440 59.018 -0.086 0.000 1.821 249 C CB 0.022 27.677 27.740 -0.141 0.000 2.637 249 C HN 0.825 nan 8.230 nan 0.000 0.605 250 S N 1.992 117.651 115.700 -0.069 0.000 2.389 250 S HA -0.206 4.262 4.470 -0.003 0.000 0.231 250 S C 1.468 176.006 174.600 -0.102 0.000 1.052 250 S CA 2.402 60.566 58.200 -0.061 0.000 1.053 250 S CB -0.357 62.824 63.200 -0.032 0.000 0.886 250 S HN 0.904 nan 8.310 nan 0.000 0.456 251 D N 1.284 121.607 120.400 -0.129 0.000 2.144 251 D HA 0.014 4.652 4.640 -0.003 0.000 0.200 251 D C 2.170 178.315 176.300 -0.258 0.000 0.978 251 D CA 1.133 55.043 54.000 -0.150 0.000 0.833 251 D CB -0.385 40.330 40.800 -0.141 0.000 0.961 251 D HN 0.430 nan 8.370 nan 0.000 0.470 252 A N 0.991 123.572 122.820 -0.399 0.000 1.855 252 A HA -0.160 4.158 4.320 -0.003 0.000 0.215 252 A C 2.315 179.696 177.584 -0.339 0.000 1.191 252 A CA 1.299 52.939 52.037 -0.661 0.000 0.613 252 A CB -0.607 18.017 19.000 -0.627 0.000 0.829 252 A HN 0.096 nan 8.150 nan 0.000 0.442 253 M N -0.282 119.107 119.600 -0.352 0.000 2.073 253 M HA -0.204 4.274 4.480 -0.003 0.000 0.258 253 M C 2.054 177.881 176.300 -0.789 0.000 1.070 253 M CA 1.731 56.653 55.300 -0.631 0.000 1.103 253 M CB -0.597 31.753 32.600 -0.416 0.000 1.321 253 M HN 0.461 nan 8.290 nan 0.000 0.405 254 N N 0.351 118.865 118.700 -0.310 0.000 2.149 254 N HA -0.146 4.592 4.740 -0.003 0.000 0.188 254 N C 1.531 177.031 175.510 -0.016 0.000 1.019 254 N CA 1.469 54.475 53.050 -0.072 0.000 0.857 254 N CB -0.190 38.303 38.487 0.009 0.000 0.997 254 N HN 0.229 nan 8.380 nan 0.000 0.426 255 I N 1.041 121.604 120.570 -0.012 0.000 2.500 255 I HA -0.100 4.068 4.170 -0.003 0.000 0.252 255 I C 2.299 178.511 176.117 0.158 0.000 1.142 255 I CA 0.550 61.925 61.300 0.124 0.000 1.451 255 I CB -0.390 37.746 38.000 0.227 0.000 1.093 255 I HN 0.169 nan 8.210 nan 0.000 0.430 256 M N 0.052 119.706 119.600 0.089 0.000 2.077 256 M HA -0.198 4.280 4.480 -0.003 0.000 0.261 256 M C 2.274 178.670 176.300 0.160 0.000 1.070 256 M CA 2.077 57.412 55.300 0.058 0.000 1.125 256 M CB -0.614 31.940 32.600 -0.076 0.000 1.339 256 M HN 0.104 nan 8.290 nan 0.000 0.409 257 F N 1.537 121.553 119.950 0.110 0.000 2.091 257 F HA -0.205 4.320 4.527 -0.004 0.000 0.299 257 F C 2.424 178.310 175.800 0.144 0.000 1.103 257 F CA 1.582 59.615 58.000 0.056 0.000 1.228 257 F CB -1.572 37.366 39.000 -0.103 0.000 0.984 257 F HN 0.321 nan 8.300 nan 0.000 0.477 258 E N -0.178 120.205 120.200 0.305 0.000 2.097 258 E HA -0.214 4.134 4.350 -0.003 0.000 0.196 258 E C 2.034 178.768 176.600 0.224 0.000 1.000 258 E CA 1.503 58.038 56.400 0.225 0.000 0.804 258 E CB -0.194 29.607 29.700 0.169 0.000 0.740 258 E HN 0.410 nan 8.360 nan 0.000 0.454 259 E N -0.024 120.306 120.200 0.217 0.000 2.250 259 E HA -0.039 4.309 4.350 -0.003 0.000 0.192 259 E C 1.963 178.709 176.600 0.243 0.000 0.986 259 E CA 0.454 56.981 56.400 0.213 0.000 0.849 259 E CB 0.497 30.276 29.700 0.132 0.000 0.797 259 E HN 0.129 nan 8.360 nan 0.000 0.482 260 V N -0.139 119.897 119.914 0.203 0.000 3.650 260 V HA 0.052 4.170 4.120 -0.003 0.000 0.271 260 V C 0.342 176.199 176.094 -0.396 0.000 1.281 260 V CA 0.584 62.848 62.300 -0.060 0.000 1.120 260 V CB -0.280 31.490 31.823 -0.089 0.000 0.856 260 V HN 0.045 nan 8.190 nan 0.000 0.443 261 F N 0.556 120.400 119.950 -0.177 0.000 2.688 261 F HA 0.464 4.989 4.527 -0.003 0.000 0.376 261 F C 0.847 176.516 175.800 -0.218 0.000 1.428 261 F CA -1.029 56.537 58.000 -0.724 0.000 1.156 261 F CB 0.138 38.654 39.000 -0.807 0.000 1.141 261 F HN -0.069 nan 8.300 nan 0.000 0.521 262 R N -0.390 120.302 120.500 0.320 0.000 2.582 262 R HA 0.269 4.607 4.340 -0.003 0.000 0.271 262 R C 1.449 177.834 176.300 0.141 0.000 1.078 262 R CA 0.427 56.606 56.100 0.131 0.000 1.127 262 R CB 0.585 30.791 30.300 -0.157 0.000 1.038 262 R HN 0.302 nan 8.270 nan 0.000 0.500 263 T N -1.693 112.892 114.554 0.052 0.000 3.007 263 T HA -0.096 4.252 4.350 -0.003 0.000 0.270 263 T C 1.127 175.783 174.700 -0.072 0.000 1.107 263 T CA 0.861 62.992 62.100 0.052 0.000 1.118 263 T CB -0.085 68.782 68.868 -0.002 0.000 0.889 263 T HN 0.527 nan 8.240 nan 0.000 0.506 264 E N 0.736 120.764 120.200 -0.287 0.000 2.333 264 E HA 0.016 4.364 4.350 -0.003 0.000 0.198 264 E C 0.738 177.087 176.600 -0.419 0.000 1.007 264 E CA 0.878 57.010 56.400 -0.447 0.000 0.845 264 E CB -0.392 28.870 29.700 -0.730 0.000 0.766 264 E HN 0.703 nan 8.360 nan 0.000 0.507 265 F N -1.851 118.164 119.950 0.109 0.000 2.678 265 F HA 0.405 4.930 4.527 -0.004 0.000 0.305 265 F C 1.535 177.270 175.800 -0.109 0.000 1.090 265 F CA 0.215 58.233 58.000 0.031 0.000 1.272 265 F CB 0.775 39.802 39.000 0.045 0.000 1.060 265 F HN 0.029 nan 8.300 nan 0.000 0.576 266 G N -0.458 108.377 108.800 0.059 0.000 2.184 266 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.206 266 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.206 266 G C 0.195 175.033 174.900 -0.103 0.000 0.995 266 G CA -0.673 44.386 45.100 -0.068 0.000 0.651 266 G HN 0.134 nan 8.290 nan 0.000 0.511 267 F N 1.080 121.058 119.950 0.047 0.000 2.390 267 F HA 0.591 5.116 4.527 -0.003 0.000 0.307 267 F C 1.232 177.092 175.800 0.100 0.000 1.227 267 F CA -0.403 57.652 58.000 0.091 0.000 1.179 267 F CB 0.451 39.534 39.000 0.140 0.000 1.280 267 F HN 0.073 nan 8.300 nan 0.000 0.548 268 H N 3.540 122.779 119.070 0.281 0.000 2.487 268 H HA 0.184 4.738 4.556 -0.003 0.000 0.333 268 H C -1.878 173.561 175.328 0.186 0.000 1.114 268 H CA -2.224 53.926 56.048 0.171 0.000 1.310 268 H CB 1.852 31.687 29.762 0.122 0.000 1.462 268 H HN 0.209 nan 8.280 nan 0.000 0.516 269 P HA -0.039 nan 4.420 nan 0.000 0.251 269 P C -0.172 177.311 177.300 0.305 0.000 1.251 269 P CA 0.614 63.775 63.100 0.102 0.000 0.763 269 P CB 0.194 31.864 31.700 -0.050 0.000 1.067 270 N N -0.874 118.185 118.700 0.597 0.000 2.235 270 N HA 0.236 4.974 4.740 -0.003 0.000 0.231 270 N C 1.283 177.062 175.510 0.448 0.000 1.177 270 N CA -0.006 53.369 53.050 0.541 0.000 0.874 270 N CB 0.192 38.993 38.487 0.523 0.000 1.097 270 N HN 0.002 nan 8.380 nan 0.000 0.518 271 A N 0.300 123.298 122.820 0.296 0.000 1.871 271 A HA 0.008 4.326 4.320 -0.003 0.000 0.211 271 A C 1.902 179.448 177.584 -0.064 0.000 1.207 271 A CA 0.766 52.861 52.037 0.096 0.000 0.620 271 A CB -0.336 18.752 19.000 0.148 0.000 0.860 271 A HN 0.319 nan 8.150 nan 0.000 0.450 272 E N -1.312 118.906 120.200 0.030 0.000 2.130 272 E HA -0.267 4.081 4.350 -0.003 0.000 0.196 272 E C 1.737 178.364 176.600 0.045 0.000 0.998 272 E CA 1.620 58.023 56.400 0.005 0.000 0.806 272 E CB -0.239 29.538 29.700 0.129 0.000 0.738 272 E HN 0.764 nan 8.360 nan 0.000 0.459 273 W N 1.039 122.341 121.300 0.003 0.000 2.413 273 W HA -0.145 4.513 4.660 -0.003 0.000 0.315 273 W C 1.971 178.509 176.519 0.031 0.000 1.186 273 W CA 0.914 58.284 57.345 0.042 0.000 1.326 273 W CB -0.577 28.943 29.460 0.099 0.000 1.153 273 W HN 0.050 nan 8.180 nan 0.000 0.489 274 I N 1.177 121.700 120.570 -0.077 0.000 2.423 274 I HA -0.260 3.908 4.170 -0.003 0.000 0.254 274 I C 1.847 177.749 176.117 -0.359 0.000 1.151 274 I CA 1.648 62.759 61.300 -0.314 0.000 1.421 274 I CB -0.710 37.328 38.000 0.064 0.000 1.079 274 I HN 0.174 nan 8.210 nan 0.000 0.431 275 L N -0.168 120.745 121.223 -0.516 0.000 2.162 275 L HA -0.101 4.237 4.340 -0.003 0.000 0.205 275 L C 2.353 178.780 176.870 -0.739 0.000 1.086 275 L CA 0.609 54.887 54.840 -0.936 0.000 0.778 275 L CB -0.455 40.556 42.059 -1.747 0.000 0.928 275 L HN 0.055 nan 8.230 nan 0.000 0.446 276 K N -0.119 120.054 120.400 -0.379 0.000 2.362 276 K HA -0.114 4.204 4.320 -0.003 0.000 0.200 276 K C 1.995 178.543 176.600 -0.085 0.000 1.046 276 K CA 1.625 57.902 56.287 -0.016 0.000 0.952 276 K CB -0.098 32.434 32.500 0.053 0.000 0.753 276 K HN 0.430 nan 8.250 nan 0.000 0.466 277 T N -0.918 113.486 114.554 -0.251 0.000 3.035 277 T HA -0.037 4.311 4.350 -0.003 0.000 0.268 277 T C 1.706 176.391 174.700 -0.024 0.000 1.109 277 T CA 0.615 62.575 62.100 -0.233 0.000 1.119 277 T CB -0.174 68.512 68.868 -0.303 0.000 0.900 277 T HN 0.096 nan 8.240 nan 0.000 0.503 278 L N 0.699 121.958 121.223 0.060 0.000 2.478 278 L HA 0.073 4.411 4.340 -0.003 0.000 0.223 278 L C 2.574 179.533 176.870 0.149 0.000 1.140 278 L CA 0.047 54.979 54.840 0.154 0.000 0.842 278 L CB -0.422 41.732 42.059 0.160 0.000 0.953 278 L HN 0.173 nan 8.230 nan 0.000 0.452 279 V N -0.343 119.643 119.914 0.120 0.000 2.221 279 V HA -0.216 3.902 4.120 -0.003 0.000 0.242 279 V C 0.733 176.860 176.094 0.054 0.000 1.041 279 V CA 1.372 63.732 62.300 0.100 0.000 0.995 279 V CB -0.511 31.362 31.823 0.084 0.000 0.635 279 V HN 0.504 nan 8.190 nan 0.000 0.448 280 N N 1.244 119.940 118.700 -0.007 0.000 2.415 280 N HA 0.347 5.085 4.740 -0.003 0.000 0.246 280 N C -0.340 175.113 175.510 -0.095 0.000 1.078 280 N CA -0.081 52.943 53.050 -0.042 0.000 0.942 280 N CB 0.777 39.220 38.487 -0.073 0.000 1.140 280 N HN 0.601 nan 8.380 nan 0.000 0.501 281 T N -1.054 113.481 114.554 -0.032 0.000 2.912 281 T HA 0.378 4.726 4.350 -0.003 0.000 0.288 281 T C -0.468 174.164 174.700 -0.114 0.000 1.030 281 T CA -0.935 61.108 62.100 -0.095 0.000 1.020 281 T CB 2.345 71.204 68.868 -0.014 0.000 1.056 281 T HN 0.280 nan 8.240 nan 0.000 0.480 282 E N 0.853 120.907 120.200 -0.244 0.000 2.165 282 E HA 0.262 4.610 4.350 -0.003 0.000 0.266 282 E C -0.891 175.542 176.600 -0.278 0.000 0.889 282 E CA -0.816 55.478 56.400 -0.177 0.000 0.756 282 E CB 0.733 30.330 29.700 -0.171 0.000 1.131 282 E HN 0.674 nan 8.360 nan 0.000 0.411 283 H N 1.684 120.721 119.070 -0.054 0.000 2.466 283 H HA 0.424 4.978 4.556 -0.004 0.000 0.338 283 H C -0.804 174.511 175.328 -0.021 0.000 1.091 283 H CA -0.737 55.300 56.048 -0.018 0.000 1.207 283 H CB 1.859 31.600 29.762 -0.035 0.000 1.466 283 H HN 0.457 nan 8.280 nan 0.000 0.493 284 A N 4.336 127.219 122.820 0.106 0.000 2.341 284 A HA 0.188 4.506 4.320 -0.003 0.000 0.326 284 A C -1.236 176.435 177.584 0.145 0.000 1.402 284 A CA -0.490 51.590 52.037 0.072 0.000 0.957 284 A CB -0.219 18.789 19.000 0.013 0.000 1.151 284 A HN 0.624 nan 8.150 nan 0.000 0.533 285 Y N 3.057 123.361 120.300 0.008 0.000 2.491 285 Y HA 0.353 4.900 4.550 -0.005 0.000 0.334 285 Y C 0.775 176.688 175.900 0.021 0.000 0.969 285 Y CA -0.340 57.792 58.100 0.053 0.000 1.241 285 Y CB -0.255 38.296 38.460 0.153 0.000 1.105 285 Y HN 1.071 nan 8.280 nan 0.000 0.503 286 E N 1.271 121.270 120.200 -0.336 0.000 3.289 286 E HA -0.465 3.883 4.350 -0.003 0.000 0.386 286 E C 0.822 177.339 176.600 -0.139 0.000 1.526 286 E CA 1.578 57.799 56.400 -0.297 0.000 1.519 286 E CB -0.823 28.610 29.700 -0.445 0.000 1.657 286 E HN 0.737 nan 8.360 nan 0.000 0.479 287 N N 2.296 120.931 118.700 -0.108 0.000 2.457 287 N HA -0.075 4.663 4.740 -0.003 0.000 0.180 287 N C -0.034 175.456 175.510 -0.033 0.000 1.050 287 N CA 0.927 53.944 53.050 -0.054 0.000 0.906 287 N CB 0.164 38.627 38.487 -0.040 0.000 0.968 287 N HN 0.104 nan 8.380 nan 0.000 0.445 288 K N 1.128 121.517 120.400 -0.018 0.000 2.185 288 K HA 0.245 4.563 4.320 -0.003 0.000 0.271 288 K C -0.331 176.264 176.600 -0.007 0.000 1.013 288 K CA -0.176 56.111 56.287 0.001 0.000 0.943 288 K CB 1.171 33.700 32.500 0.048 0.000 0.998 288 K HN 0.169 nan 8.250 nan 0.000 0.468 289 R N 2.347 122.826 120.500 -0.035 0.000 2.539 289 R HA 0.371 4.709 4.340 -0.003 0.000 0.295 289 R C -0.587 175.671 176.300 -0.069 0.000 1.138 289 R CA -0.288 55.788 56.100 -0.040 0.000 0.936 289 R CB 0.829 31.105 30.300 -0.041 0.000 1.182 289 R HN 0.523 nan 8.270 nan 0.000 0.459 290 I N 0.217 120.737 120.570 -0.083 0.000 2.562 290 I HA 0.505 4.673 4.170 -0.003 0.000 0.301 290 I C -0.010 176.072 176.117 -0.058 0.000 1.003 290 I CA -0.959 60.269 61.300 -0.119 0.000 1.127 290 I CB 2.294 40.139 38.000 -0.260 0.000 1.304 290 I HN 0.274 nan 8.210 nan 0.000 0.446 291 T N 4.318 118.829 114.554 -0.072 0.000 2.756 291 T HA 0.467 4.815 4.350 -0.003 0.000 0.290 291 T C -0.270 174.407 174.700 -0.039 0.000 0.985 291 T CA -0.458 61.615 62.100 -0.045 0.000 0.955 291 T CB 1.272 70.102 68.868 -0.062 0.000 0.930 291 T HN 0.293 nan 8.240 nan 0.000 0.451 292 V N 4.170 124.100 119.914 0.026 0.000 2.378 292 V HA 0.329 4.447 4.120 -0.003 0.000 0.288 292 V C 0.344 176.469 176.094 0.052 0.000 1.016 292 V CA -0.865 61.443 62.300 0.013 0.000 0.840 292 V CB 1.365 33.183 31.823 -0.008 0.000 0.994 292 V HN 0.827 nan 8.190 nan 0.000 0.431 293 E N 2.633 122.850 120.200 0.029 0.000 2.318 293 E HA 0.583 4.931 4.350 -0.003 0.000 0.265 293 E C 0.730 177.364 176.600 0.056 0.000 1.069 293 E CA 0.421 56.839 56.400 0.030 0.000 0.893 293 E CB 1.510 31.215 29.700 0.008 0.000 1.076 293 E HN 1.026 nan 8.360 nan 0.000 0.414 294 G N 0.657 109.486 108.800 0.049 0.000 2.939 294 G HA2 0.033 3.991 3.960 -0.003 0.000 0.278 294 G HA3 0.033 3.991 3.960 -0.003 0.000 0.278 294 G C 0.327 175.277 174.900 0.082 0.000 1.487 294 G CA -0.376 44.753 45.100 0.048 0.000 0.935 294 G HN 1.111 nan 8.290 nan 0.000 0.553 295 G N -1.137 107.701 108.800 0.062 0.000 2.797 295 G HA2 0.206 4.164 3.960 -0.003 0.000 0.686 295 G HA3 0.206 4.164 3.960 -0.003 0.000 0.686 295 G C 0.010 174.990 174.900 0.133 0.000 1.452 295 G CA 0.536 45.668 45.100 0.054 0.000 0.986 295 G HN 1.695 nan 8.290 nan 0.000 0.595 296 M N 3.729 123.431 119.600 0.169 0.000 2.336 296 M HA 0.410 4.888 4.480 -0.003 0.000 0.342 296 M C -1.854 174.559 176.300 0.188 0.000 1.128 296 M CA -2.226 53.199 55.300 0.208 0.000 1.016 296 M CB 1.938 34.689 32.600 0.251 0.000 1.665 296 M HN 0.463 nan 8.290 nan 0.000 0.445 297 P HA 0.088 nan 4.420 nan 0.000 0.270 297 P C -1.083 176.327 177.300 0.183 0.000 1.242 297 P CA -0.110 63.128 63.100 0.230 0.000 0.768 297 P CB 0.318 32.173 31.700 0.259 0.000 0.820 298 S N 2.710 118.510 115.700 0.167 0.000 2.423 298 S HA 0.446 4.914 4.470 -0.003 0.000 0.302 298 S C 1.313 175.994 174.600 0.135 0.000 1.143 298 S CA 0.506 58.791 58.200 0.143 0.000 1.080 298 S CB -0.030 63.246 63.200 0.126 0.000 1.081 298 S HN 0.807 nan 8.310 nan 0.000 0.522 299 G N 1.424 110.296 108.800 0.119 0.000 3.914 299 G HA2 -0.121 3.837 3.960 -0.003 0.000 0.187 299 G HA3 -0.121 3.837 3.960 -0.003 0.000 0.187 299 G C 0.450 175.400 174.900 0.083 0.000 0.927 299 G CA -0.051 45.106 45.100 0.096 0.000 0.893 299 G HN 0.890 nan 8.290 nan 0.000 0.354 300 C N 1.847 121.203 119.300 0.093 0.000 2.741 300 C HA 0.698 5.156 4.460 -0.003 0.000 0.403 300 C C 1.344 176.379 174.990 0.075 0.000 1.282 300 C CA -0.093 58.974 59.018 0.082 0.000 2.053 300 C CB 0.418 28.215 27.740 0.096 0.000 2.731 300 C HN 0.439 nan 8.230 nan 0.000 0.680 301 S N 1.045 116.780 115.700 0.058 0.000 2.593 301 S HA 0.497 4.965 4.470 -0.003 0.000 0.269 301 S C 1.128 175.771 174.600 0.072 0.000 1.334 301 S CA 0.653 58.892 58.200 0.066 0.000 1.015 301 S CB 0.777 64.011 63.200 0.056 0.000 0.912 301 S HN 2.481 nan 8.310 nan 0.000 0.541 302 A N 0.807 123.686 122.820 0.099 0.000 3.396 302 A HA -0.216 4.102 4.320 -0.003 0.000 0.267 302 A C 1.776 179.427 177.584 0.111 0.000 1.139 302 A CA 1.934 54.041 52.037 0.116 0.000 1.115 302 A CB -2.977 16.092 19.000 0.115 0.000 1.133 302 A HN 0.875 nan 8.150 nan 0.000 0.920 303 T N -0.435 114.181 114.554 0.103 0.000 2.597 303 T HA -0.219 4.129 4.350 -0.003 0.000 0.267 303 T C 1.959 176.723 174.700 0.107 0.000 1.053 303 T CA 2.919 65.089 62.100 0.115 0.000 1.165 303 T CB -0.401 68.539 68.868 0.120 0.000 0.863 303 T HN 0.923 nan 8.240 nan 0.000 0.427 304 S N 0.775 116.516 115.700 0.069 0.000 2.370 304 S HA -0.055 4.413 4.470 -0.003 0.000 0.226 304 S C 1.988 176.566 174.600 -0.035 0.000 1.033 304 S CA 1.201 59.390 58.200 -0.018 0.000 1.011 304 S CB -0.390 62.719 63.200 -0.152 0.000 0.852 304 S HN 0.411 nan 8.310 nan 0.000 0.457 305 I N 1.748 122.323 120.570 0.008 0.000 2.142 305 I HA -0.128 4.040 4.170 -0.003 0.000 0.240 305 I C 2.148 178.353 176.117 0.147 0.000 1.078 305 I CA 1.179 62.512 61.300 0.055 0.000 1.343 305 I CB -1.184 36.881 38.000 0.108 0.000 1.046 305 I HN 0.243 nan 8.210 nan 0.000 0.405 306 I N 1.165 121.843 120.570 0.180 0.000 2.151 306 I HA -0.320 3.848 4.170 -0.003 0.000 0.243 306 I C 2.155 178.325 176.117 0.089 0.000 1.080 306 I CA 1.674 63.090 61.300 0.193 0.000 1.339 306 I CB -1.794 36.325 38.000 0.197 0.000 1.039 306 I HN 0.284 nan 8.210 nan 0.000 0.409 307 N N 0.326 119.088 118.700 0.103 0.000 2.120 307 N HA -0.141 4.597 4.740 -0.003 0.000 0.188 307 N C 1.809 177.423 175.510 0.174 0.000 1.024 307 N CA 1.848 55.003 53.050 0.174 0.000 0.852 307 N CB -0.473 38.221 38.487 0.345 0.000 1.003 307 N HN 0.308 nan 8.380 nan 0.000 0.424 308 T N 0.860 115.470 114.554 0.093 0.000 2.674 308 T HA -0.083 4.265 4.350 -0.003 0.000 0.265 308 T C 1.771 176.479 174.700 0.014 0.000 1.039 308 T CA 0.830 62.960 62.100 0.049 0.000 1.150 308 T CB -0.300 68.580 68.868 0.020 0.000 0.864 308 T HN 0.044 nan 8.240 nan 0.000 0.427 309 I N 1.144 121.747 120.570 0.055 0.000 2.091 309 I HA -0.166 4.002 4.170 -0.003 0.000 0.239 309 I C 2.327 178.297 176.117 -0.244 0.000 1.061 309 I CA 1.232 62.542 61.300 0.017 0.000 1.317 309 I CB -0.888 37.235 38.000 0.205 0.000 1.031 309 I HN 0.215 nan 8.210 nan 0.000 0.401 310 L N -0.240 120.838 121.223 -0.243 0.000 1.978 310 L HA -0.347 3.991 4.340 -0.003 0.000 0.218 310 L C 2.344 178.872 176.870 -0.571 0.000 1.075 310 L CA 2.325 56.842 54.840 -0.537 0.000 0.767 310 L CB -0.913 40.710 42.059 -0.727 0.000 0.890 310 L HN 0.444 nan 8.230 nan 0.000 0.434 311 N N -0.314 118.324 118.700 -0.103 0.000 2.132 311 N HA -0.246 4.492 4.740 -0.003 0.000 0.191 311 N C 1.682 177.196 175.510 0.008 0.000 1.015 311 N CA 1.341 54.451 53.050 0.099 0.000 0.864 311 N CB 0.011 38.492 38.487 -0.011 0.000 1.006 311 N HN 0.382 nan 8.380 nan 0.000 0.430 312 N N 0.193 118.780 118.700 -0.188 0.000 2.171 312 N HA -0.104 4.634 4.740 -0.003 0.000 0.184 312 N C 1.616 176.919 175.510 -0.345 0.000 1.021 312 N CA 0.879 53.754 53.050 -0.292 0.000 0.854 312 N CB -0.035 38.070 38.487 -0.638 0.000 0.994 312 N HN 0.215 nan 8.380 nan 0.000 0.426 313 I N 0.816 121.087 120.570 -0.499 0.000 2.315 313 I HA -0.231 3.937 4.170 -0.003 0.000 0.248 313 I C 1.811 177.903 176.117 -0.043 0.000 1.117 313 I CA 0.930 61.998 61.300 -0.386 0.000 1.404 313 I CB -0.534 37.113 38.000 -0.588 0.000 1.071 313 I HN 0.115 nan 8.210 nan 0.000 0.419 314 Y N 0.015 120.333 120.300 0.031 0.000 2.165 314 Y HA -0.179 4.369 4.550 -0.003 0.000 0.286 314 Y C 2.660 178.577 175.900 0.028 0.000 1.155 314 Y CA 0.812 58.985 58.100 0.123 0.000 1.164 314 Y CB -1.407 37.281 38.460 0.380 0.000 0.978 314 Y HN -0.016 nan 8.280 nan 0.000 0.513 315 V N -0.417 119.642 119.914 0.242 0.000 2.407 315 V HA -0.244 3.874 4.120 -0.003 0.000 0.248 315 V C 2.321 178.335 176.094 -0.133 0.000 1.055 315 V CA 1.500 63.826 62.300 0.044 0.000 1.049 315 V CB -0.825 30.988 31.823 -0.018 0.000 0.662 315 V HN 0.302 nan 8.190 nan 0.000 0.455 316 L N -0.653 120.577 121.223 0.012 0.000 2.044 316 L HA -0.096 4.242 4.340 -0.003 0.000 0.205 316 L C 2.322 179.199 176.870 0.011 0.000 1.075 316 L CA 1.961 56.843 54.840 0.071 0.000 0.747 316 L CB -0.910 41.223 42.059 0.123 0.000 0.903 316 L HN 0.438 nan 8.230 nan 0.000 0.435 317 Y N 0.572 120.813 120.300 -0.098 0.000 2.070 317 Y HA -0.285 4.264 4.550 -0.003 0.000 0.280 317 Y C 2.398 178.174 175.900 -0.205 0.000 1.148 317 Y CA 2.210 60.257 58.100 -0.088 0.000 1.125 317 Y CB -0.877 37.620 38.460 0.063 0.000 0.975 317 Y HN 0.239 nan 8.280 nan 0.000 0.492 318 A N 0.646 123.430 122.820 -0.060 0.000 1.883 318 A HA -0.199 4.119 4.320 -0.003 0.000 0.217 318 A C 2.401 179.752 177.584 -0.388 0.000 1.186 318 A CA 2.070 53.868 52.037 -0.399 0.000 0.624 318 A CB -1.263 17.059 19.000 -1.130 0.000 0.822 318 A HN 0.606 nan 8.150 nan 0.000 0.444 319 L N -1.394 119.622 121.223 -0.344 0.000 2.017 319 L HA -0.186 4.152 4.340 -0.003 0.000 0.208 319 L C 2.900 179.666 176.870 -0.173 0.000 1.073 319 L CA 1.590 56.253 54.840 -0.296 0.000 0.745 319 L CB -0.473 41.370 42.059 -0.359 0.000 0.894 319 L HN 0.361 nan 8.230 nan 0.000 0.432 320 R N -0.339 120.046 120.500 -0.191 0.000 2.127 320 R HA -0.181 4.157 4.340 -0.003 0.000 0.238 320 R C 2.205 178.346 176.300 -0.265 0.000 1.134 320 R CA 1.051 57.049 56.100 -0.170 0.000 0.975 320 R CB -0.275 29.927 30.300 -0.163 0.000 0.865 320 R HN 0.227 nan 8.270 nan 0.000 0.447 321 R N -0.680 119.548 120.500 -0.454 0.000 2.339 321 R HA -0.116 4.222 4.340 -0.003 0.000 0.199 321 R C 0.872 176.715 176.300 -0.763 0.000 1.018 321 R CA 1.024 56.737 56.100 -0.645 0.000 1.036 321 R CB 0.038 29.822 30.300 -0.860 0.000 0.899 321 R HN 0.316 nan 8.270 nan 0.000 0.473 322 H N -2.645 116.129 119.070 -0.494 0.000 3.580 322 H HA 0.202 4.756 4.556 -0.003 0.000 0.245 322 H C -0.823 174.465 175.328 -0.066 0.000 1.015 322 H CA -0.136 55.793 56.048 -0.198 0.000 1.113 322 H CB 0.398 30.202 29.762 0.070 0.000 1.469 322 H HN -0.033 nan 8.280 nan 0.000 0.554 323 Y N 1.808 122.031 120.300 -0.128 0.000 2.568 323 Y HA 0.274 4.822 4.550 -0.004 0.000 0.327 323 Y C -0.021 175.796 175.900 -0.138 0.000 1.163 323 Y CA -1.263 56.765 58.100 -0.120 0.000 1.219 323 Y CB 0.922 39.327 38.460 -0.092 0.000 1.308 323 Y HN 0.139 nan 8.280 nan 0.000 0.503 324 E N 0.334 120.542 120.200 0.013 0.000 2.152 324 E HA 0.304 4.652 4.350 -0.003 0.000 0.285 324 E C 0.434 177.029 176.600 -0.009 0.000 1.043 324 E CA -0.037 56.346 56.400 -0.029 0.000 0.839 324 E CB 0.613 30.282 29.700 -0.051 0.000 1.069 324 E HN 0.827 nan 8.360 nan 0.000 0.399 325 G N 3.186 111.971 108.800 -0.025 0.000 2.393 325 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.299 325 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.299 325 G C 0.247 175.131 174.900 -0.027 0.000 0.990 325 G CA 0.338 45.424 45.100 -0.025 0.000 1.118 325 G HN 0.492 nan 8.290 nan 0.000 0.513 326 V N -0.113 119.786 119.914 -0.024 0.000 2.572 326 V HA 0.465 4.583 4.120 -0.003 0.000 0.291 326 V C 0.438 176.526 176.094 -0.010 0.000 1.039 326 V CA -0.428 61.855 62.300 -0.028 0.000 1.055 326 V CB 1.250 33.063 31.823 -0.017 0.000 0.969 326 V HN 0.437 nan 8.190 nan 0.000 0.482 327 E N 2.836 123.022 120.200 -0.024 0.000 2.281 327 E HA 0.469 4.817 4.350 -0.003 0.000 0.262 327 E C 0.857 177.381 176.600 -0.126 0.000 0.933 327 E CA -0.953 55.422 56.400 -0.042 0.000 0.809 327 E CB 2.193 31.870 29.700 -0.039 0.000 1.242 327 E HN 0.446 nan 8.360 nan 0.000 0.418 328 L N 0.793 121.923 121.223 -0.155 0.000 2.187 328 L HA -0.207 4.131 4.340 -0.003 0.000 0.213 328 L C 1.445 178.054 176.870 -0.435 0.000 1.100 328 L CA 1.443 56.092 54.840 -0.319 0.000 0.765 328 L CB -0.270 41.701 42.059 -0.146 0.000 0.904 328 L HN 0.506 nan 8.230 nan 0.000 0.437 329 D N -2.414 117.854 120.400 -0.219 0.000 2.340 329 D HA -0.076 4.562 4.640 -0.003 0.000 0.220 329 D C 1.640 177.908 176.300 -0.054 0.000 1.039 329 D CA 0.570 54.494 54.000 -0.126 0.000 0.866 329 D CB -0.148 40.629 40.800 -0.037 0.000 0.913 329 D HN 0.201 nan 8.370 nan 0.000 0.523 330 T N 0.075 114.570 114.554 -0.098 0.000 2.833 330 T HA -0.076 4.272 4.350 -0.003 0.000 0.269 330 T C 0.594 175.455 174.700 0.268 0.000 1.054 330 T CA 1.283 63.442 62.100 0.099 0.000 1.135 330 T CB -0.245 68.639 68.868 0.027 0.000 0.869 330 T HN 0.493 nan 8.240 nan 0.000 0.466 331 Y N -1.165 119.224 120.300 0.148 0.000 2.876 331 Y HA 0.771 5.319 4.550 -0.003 0.000 0.317 331 Y C -0.496 175.457 175.900 0.087 0.000 1.369 331 Y CA -1.496 56.700 58.100 0.159 0.000 1.101 331 Y CB 1.235 39.761 38.460 0.111 0.000 1.346 331 Y HN -0.237 nan 8.280 nan 0.000 0.505 332 T N 1.731 116.404 114.554 0.198 0.000 2.923 332 T HA 0.717 5.065 4.350 -0.003 0.000 0.311 332 T C -1.180 173.610 174.700 0.151 0.000 1.183 332 T CA -0.575 61.535 62.100 0.015 0.000 1.020 332 T CB 1.004 69.720 68.868 -0.253 0.000 1.165 332 T HN 1.049 nan 8.240 nan 0.000 0.482 333 M N 3.210 122.924 119.600 0.190 0.000 3.008 333 M HA 0.782 5.260 4.480 -0.003 0.000 0.271 333 M C -2.054 174.348 176.300 0.171 0.000 1.265 333 M CA -1.046 54.414 55.300 0.267 0.000 0.817 333 M CB 2.170 34.919 32.600 0.249 0.000 1.638 333 M HN 0.610 nan 8.290 nan 0.000 0.479 334 I N 1.980 122.564 120.570 0.024 0.000 2.715 334 I HA 0.555 4.723 4.170 -0.003 0.000 0.288 334 I C -1.669 174.372 176.117 -0.126 0.000 1.371 334 I CA 0.116 61.349 61.300 -0.110 0.000 1.056 334 I CB 2.017 39.807 38.000 -0.349 0.000 1.339 334 I HN 1.041 nan 8.210 nan 0.000 0.425 335 S N 5.404 121.170 115.700 0.111 0.000 2.599 335 S HA 0.614 5.082 4.470 -0.003 0.000 0.294 335 S C -1.342 173.496 174.600 0.397 0.000 1.094 335 S CA -0.645 57.737 58.200 0.304 0.000 0.931 335 S CB 1.967 65.254 63.200 0.145 0.000 1.093 335 S HN 0.609 nan 8.310 nan 0.000 0.488 336 Y N 1.129 121.600 120.300 0.285 0.000 2.526 336 Y HA 0.529 5.077 4.550 -0.004 0.000 0.328 336 Y C 0.981 176.905 175.900 0.040 0.000 0.995 336 Y CA 0.670 58.833 58.100 0.106 0.000 1.304 336 Y CB 0.509 38.913 38.460 -0.093 0.000 1.096 336 Y HN 1.350 nan 8.280 nan 0.000 0.499 337 G N 4.293 113.086 108.800 -0.011 0.000 3.274 337 G HA2 -0.424 3.534 3.960 -0.003 0.000 0.313 337 G HA3 -0.424 3.534 3.960 -0.003 0.000 0.313 337 G C 0.899 175.806 174.900 0.012 0.000 1.295 337 G CA 1.000 46.150 45.100 0.083 0.000 1.004 337 G HN 0.706 nan 8.290 nan 0.000 0.614 338 D N 0.622 120.966 120.400 -0.094 0.000 2.454 338 D HA 0.123 4.761 4.640 -0.003 0.000 0.219 338 D C 0.392 176.548 176.300 -0.239 0.000 1.081 338 D CA 0.526 54.174 54.000 -0.587 0.000 0.867 338 D CB -0.215 40.321 40.800 -0.441 0.000 1.054 338 D HN 0.375 nan 8.370 nan 0.000 0.500 339 D N 0.879 121.290 120.400 0.018 0.000 2.493 339 D HA 0.220 4.858 4.640 -0.003 0.000 0.240 339 D C -0.405 176.120 176.300 0.375 0.000 1.142 339 D CA 0.218 54.318 54.000 0.165 0.000 0.872 339 D CB 0.765 41.570 40.800 0.008 0.000 1.173 339 D HN 0.171 nan 8.370 nan 0.000 0.467 340 I N 2.620 123.422 120.570 0.386 0.000 2.918 340 I HA 0.342 4.510 4.170 -0.003 0.000 0.301 340 I C -1.766 174.415 176.117 0.106 0.000 1.312 340 I CA -0.632 60.828 61.300 0.267 0.000 1.007 340 I CB 2.252 40.374 38.000 0.203 0.000 1.281 340 I HN 0.089 nan 8.210 nan 0.000 0.440 341 V N 6.776 126.616 119.914 -0.124 0.000 2.524 341 V HA 0.585 4.703 4.120 -0.003 0.000 0.297 341 V C -0.751 175.330 176.094 -0.021 0.000 1.035 341 V CA -0.607 61.569 62.300 -0.207 0.000 0.867 341 V CB 1.628 33.046 31.823 -0.675 0.000 1.004 341 V HN 0.554 nan 8.190 nan 0.000 0.426 342 V N 2.958 122.961 119.914 0.149 0.000 2.667 342 V HA 0.983 5.101 4.120 -0.003 0.000 0.308 342 V C 0.220 176.552 176.094 0.396 0.000 1.048 342 V CA -0.515 61.959 62.300 0.289 0.000 0.928 342 V CB 1.897 33.881 31.823 0.269 0.000 1.004 342 V HN 1.038 nan 8.190 nan 0.000 0.444 343 A N 2.271 125.276 122.820 0.308 0.000 2.455 343 A HA 0.904 5.222 4.320 -0.003 0.000 0.300 343 A C -0.631 177.077 177.584 0.207 0.000 1.040 343 A CA -0.411 51.708 52.037 0.137 0.000 0.697 343 A CB 2.072 20.832 19.000 -0.401 0.000 1.265 343 A HN 1.065 nan 8.150 nan 0.000 0.407 344 S N 0.524 116.523 115.700 0.498 0.000 2.535 344 S HA 0.430 4.898 4.470 -0.003 0.000 0.272 344 S C -0.716 174.191 174.600 0.511 0.000 1.149 344 S CA -0.440 58.126 58.200 0.609 0.000 0.888 344 S CB 1.473 65.039 63.200 0.610 0.000 1.110 344 S HN 0.563 nan 8.310 nan 0.000 0.463 345 D N 1.470 122.076 120.400 0.343 0.000 2.317 345 D HA 0.098 4.736 4.640 -0.003 0.000 0.211 345 D C -0.065 176.259 176.300 0.040 0.000 0.966 345 D CA 0.949 54.989 54.000 0.066 0.000 0.876 345 D CB 0.017 40.715 40.800 -0.171 0.000 0.927 345 D HN 0.551 nan 8.370 nan 0.000 0.519 346 Y N 0.991 121.417 120.300 0.211 0.000 2.326 346 Y HA 0.120 4.668 4.550 -0.003 0.000 0.333 346 Y C 0.544 176.612 175.900 0.281 0.000 1.240 346 Y CA -0.375 57.847 58.100 0.204 0.000 1.365 346 Y CB 0.543 39.107 38.460 0.173 0.000 1.289 346 Y HN -0.275 nan 8.280 nan 0.000 0.548 347 D N 2.468 123.122 120.400 0.423 0.000 2.631 347 D HA 0.228 4.866 4.640 -0.003 0.000 0.227 347 D C -0.619 175.953 176.300 0.454 0.000 1.146 347 D CA -0.051 54.202 54.000 0.422 0.000 1.009 347 D CB -0.327 40.649 40.800 0.294 0.000 1.057 347 D HN 0.263 nan 8.370 nan 0.000 0.509 348 L N 0.465 121.949 121.223 0.435 0.000 2.483 348 L HA 0.123 4.461 4.340 -0.003 0.000 0.276 348 L C 0.762 177.798 176.870 0.276 0.000 1.213 348 L CA 0.107 55.030 54.840 0.139 0.000 0.843 348 L CB 0.390 42.293 42.059 -0.260 0.000 1.107 348 L HN 0.130 nan 8.230 nan 0.000 0.487 349 D N 1.167 121.680 120.400 0.189 0.000 2.485 349 D HA 0.192 4.830 4.640 -0.003 0.000 0.229 349 D C 0.572 176.856 176.300 -0.026 0.000 1.101 349 D CA -0.330 53.776 54.000 0.177 0.000 0.906 349 D CB 0.447 41.351 40.800 0.173 0.000 1.019 349 D HN 0.250 nan 8.370 nan 0.000 0.516 350 F N 1.108 120.832 119.950 -0.377 0.000 2.408 350 F HA -0.048 4.477 4.527 -0.004 0.000 0.300 350 F C 2.223 177.795 175.800 -0.380 0.000 1.090 350 F CA 0.598 58.182 58.000 -0.694 0.000 1.427 350 F CB 0.057 38.147 39.000 -1.517 0.000 1.070 350 F HN 0.386 nan 8.300 nan 0.000 0.549 351 E N -0.153 120.146 120.200 0.165 0.000 2.204 351 E HA -0.064 4.284 4.350 -0.003 0.000 0.194 351 E C 2.167 178.813 176.600 0.076 0.000 0.989 351 E CA 0.954 57.518 56.400 0.273 0.000 0.824 351 E CB -0.291 29.562 29.700 0.255 0.000 0.756 351 E HN 0.299 nan 8.360 nan 0.000 0.477 352 A N 0.130 122.920 122.820 -0.050 0.000 2.251 352 A HA 0.130 4.448 4.320 -0.003 0.000 0.209 352 A C 1.828 179.244 177.584 -0.281 0.000 1.187 352 A CA 0.020 51.953 52.037 -0.173 0.000 0.823 352 A CB -0.122 18.710 19.000 -0.279 0.000 0.846 352 A HN 0.118 nan 8.150 nan 0.000 0.486 353 L N -1.283 119.831 121.223 -0.181 0.000 2.590 353 L HA 0.057 4.395 4.340 -0.003 0.000 0.227 353 L C 1.908 178.856 176.870 0.129 0.000 1.099 353 L CA 0.048 54.857 54.840 -0.051 0.000 0.872 353 L CB -0.155 41.845 42.059 -0.099 0.000 1.088 353 L HN 0.259 nan 8.230 nan 0.000 0.479 354 K N 0.897 121.329 120.400 0.053 0.000 2.059 354 K HA -0.201 4.117 4.320 -0.003 0.000 0.212 354 K C -0.459 176.184 176.600 0.072 0.000 1.050 354 K CA 1.656 57.994 56.287 0.085 0.000 0.927 354 K CB -1.362 31.172 32.500 0.057 0.000 0.714 354 K HN 0.303 nan 8.250 nan 0.000 0.447 355 P HA -0.116 nan 4.420 nan 0.000 0.214 355 P C 0.976 178.248 177.300 -0.046 0.000 1.162 355 P CA 1.389 64.425 63.100 -0.107 0.000 0.879 355 P CB -0.130 31.419 31.700 -0.253 0.000 0.786 356 H N -2.692 116.405 119.070 0.045 0.000 2.457 356 H HA -0.079 4.475 4.556 -0.003 0.000 0.297 356 H C 1.525 176.838 175.328 -0.025 0.000 1.092 356 H CA 0.745 56.788 56.048 -0.007 0.000 1.309 356 H CB -0.644 29.049 29.762 -0.115 0.000 1.382 356 H HN 0.138 nan 8.280 nan 0.000 0.535 357 F N 0.445 120.449 119.950 0.090 0.000 2.416 357 F HA -0.022 4.503 4.527 -0.004 0.000 0.296 357 F C 2.188 177.965 175.800 -0.040 0.000 1.099 357 F CA 0.445 58.450 58.000 0.008 0.000 1.427 357 F CB 0.256 39.238 39.000 -0.030 0.000 1.079 357 F HN -0.107 nan 8.300 nan 0.000 0.536 358 K N 0.447 120.937 120.400 0.150 0.000 2.148 358 K HA -0.101 4.217 4.320 -0.003 0.000 0.204 358 K C 2.203 178.818 176.600 0.025 0.000 1.050 358 K CA 1.404 57.729 56.287 0.065 0.000 0.942 358 K CB -0.713 31.812 32.500 0.042 0.000 0.724 358 K HN 0.313 nan 8.250 nan 0.000 0.446 359 S N 0.408 116.138 115.700 0.051 0.000 2.442 359 S HA -0.086 4.382 4.470 -0.003 0.000 0.236 359 S C 1.940 176.511 174.600 -0.047 0.000 1.007 359 S CA 0.823 59.052 58.200 0.048 0.000 0.965 359 S CB -0.318 62.979 63.200 0.162 0.000 0.773 359 S HN 0.219 nan 8.310 nan 0.000 0.504 360 L N 0.327 121.467 121.223 -0.138 0.000 2.463 360 L HA 0.401 4.739 4.340 -0.003 0.000 0.219 360 L C 1.744 178.486 176.870 -0.214 0.000 1.088 360 L CA 0.404 55.051 54.840 -0.322 0.000 0.849 360 L CB -0.320 41.366 42.059 -0.622 0.000 1.012 360 L HN 0.542 nan 8.230 nan 0.000 0.468 361 G N -0.063 108.672 108.800 -0.109 0.000 2.141 361 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.195 361 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.195 361 G C -0.144 174.742 174.900 -0.024 0.000 1.012 361 G CA -0.561 44.502 45.100 -0.062 0.000 0.696 361 G HN 0.194 nan 8.290 nan 0.000 0.508 362 Q N 0.787 120.605 119.800 0.029 0.000 2.333 362 Q HA 0.492 4.830 4.340 -0.003 0.000 0.268 362 Q C -0.462 175.616 176.000 0.130 0.000 1.007 362 Q CA -0.245 55.651 55.803 0.154 0.000 0.810 362 Q CB 1.741 30.669 28.738 0.317 0.000 1.264 362 Q HN 0.210 nan 8.270 nan 0.000 0.452 363 T N 4.021 118.626 114.554 0.086 0.000 2.747 363 T HA 0.391 4.739 4.350 -0.003 0.000 0.301 363 T C 0.594 175.249 174.700 -0.074 0.000 0.952 363 T CA -0.446 61.665 62.100 0.018 0.000 0.983 363 T CB -0.416 68.463 68.868 0.019 0.000 0.930 363 T HN 0.383 nan 8.240 nan 0.000 0.494 364 I N 1.383 121.848 120.570 -0.175 0.000 2.577 364 I HA 0.855 5.023 4.170 -0.003 0.000 0.300 364 I C 0.365 176.465 176.117 -0.028 0.000 0.990 364 I CA -0.494 60.623 61.300 -0.306 0.000 1.283 364 I CB 1.414 39.024 38.000 -0.650 0.000 1.411 364 I HN 0.497 nan 8.210 nan 0.000 0.515 365 T N 2.942 117.493 114.554 -0.005 0.000 2.840 365 T HA 0.670 5.018 4.350 -0.003 0.000 0.317 365 T C -3.108 171.443 174.700 -0.249 0.000 1.401 365 T CA -1.497 60.492 62.100 -0.185 0.000 1.028 365 T CB 1.961 70.732 68.868 -0.162 0.000 1.317 365 T HN 0.522 nan 8.240 nan 0.000 0.495 366 P HA 0.430 nan 4.420 nan 0.000 0.278 366 P C 0.347 177.575 177.300 -0.120 0.000 1.238 366 P CA -0.310 62.568 63.100 -0.371 0.000 0.794 366 P CB 0.622 31.979 31.700 -0.571 0.000 0.955 367 A N 2.441 125.263 122.820 0.004 0.000 1.823 367 A HA -0.120 4.198 4.320 -0.003 0.000 0.214 367 A C 0.916 178.500 177.584 0.000 0.000 1.227 367 A CA 1.266 53.318 52.037 0.025 0.000 0.616 367 A CB -1.552 17.490 19.000 0.070 0.000 0.874 367 A HN 0.525 nan 8.150 nan 0.000 0.455 368 D N 0.979 121.392 120.400 0.022 0.000 2.518 368 D HA -0.046 4.592 4.640 -0.003 0.000 0.270 368 D C 1.131 177.422 176.300 -0.015 0.000 1.338 368 D CA 0.255 54.264 54.000 0.014 0.000 0.983 368 D CB 0.363 41.194 40.800 0.052 0.000 1.126 368 D HN 0.378 nan 8.370 nan 0.000 0.543 369 K N 2.068 122.453 120.400 -0.025 0.000 2.678 369 K HA -0.131 4.187 4.320 -0.003 0.000 0.194 369 K C 0.176 176.751 176.600 -0.042 0.000 1.031 369 K CA 0.027 56.288 56.287 -0.043 0.000 0.961 369 K CB -0.596 31.885 32.500 -0.033 0.000 0.793 369 K HN 0.141 nan 8.250 nan 0.000 0.492 370 S N 2.941 118.625 115.700 -0.027 0.000 2.510 370 S HA 0.033 4.501 4.470 -0.003 0.000 0.279 370 S C 0.235 174.812 174.600 -0.038 0.000 1.284 370 S CA 0.231 58.420 58.200 -0.019 0.000 1.059 370 S CB 0.143 63.349 63.200 0.009 0.000 0.901 370 S HN 0.576 nan 8.310 nan 0.000 0.491 371 D N 3.577 123.957 120.400 -0.034 0.000 2.903 371 D HA -0.283 4.355 4.640 -0.003 0.000 0.228 371 D C 0.056 176.314 176.300 -0.070 0.000 1.178 371 D CA 1.414 55.391 54.000 -0.039 0.000 0.740 371 D CB -1.948 38.839 40.800 -0.021 0.000 1.077 371 D HN 0.867 nan 8.370 nan 0.000 0.419 372 K N -0.959 119.380 120.400 -0.102 0.000 3.273 372 K HA -0.153 4.165 4.320 -0.003 0.000 0.262 372 K C 0.761 177.233 176.600 -0.214 0.000 0.850 372 K CA 1.128 57.311 56.287 -0.173 0.000 0.626 372 K CB -1.745 30.668 32.500 -0.144 0.000 1.488 372 K HN 0.615 nan 8.250 nan 0.000 0.469 373 G N 0.473 109.166 108.800 -0.178 0.000 2.557 373 G HA2 0.453 4.411 3.960 -0.003 0.000 0.310 373 G HA3 0.453 4.411 3.960 -0.003 0.000 0.310 373 G C -0.519 174.316 174.900 -0.109 0.000 1.328 373 G CA -0.801 44.227 45.100 -0.120 0.000 0.945 373 G HN 0.198 nan 8.290 nan 0.000 0.494 374 F N 3.107 123.074 119.950 0.028 0.000 2.495 374 F HA 0.117 4.642 4.527 -0.004 0.000 0.339 374 F C 1.514 177.352 175.800 0.063 0.000 1.226 374 F CA -0.194 57.845 58.000 0.065 0.000 0.998 374 F CB 0.134 39.224 39.000 0.150 0.000 1.180 374 F HN 0.338 nan 8.300 nan 0.000 0.611 375 V N 2.106 122.066 119.914 0.077 0.000 3.295 375 V HA 0.546 4.664 4.120 -0.003 0.000 0.308 375 V C -0.009 176.018 176.094 -0.112 0.000 1.068 375 V CA -1.015 61.266 62.300 -0.031 0.000 1.062 375 V CB 1.260 32.997 31.823 -0.143 0.000 1.162 375 V HN 0.408 nan 8.190 nan 0.000 0.456 376 L N 0.545 121.719 121.223 -0.081 0.000 2.267 376 L HA 0.955 5.293 4.340 -0.003 0.000 0.264 376 L C 1.514 178.313 176.870 -0.119 0.000 1.021 376 L CA 0.432 55.188 54.840 -0.140 0.000 0.861 376 L CB 0.783 42.859 42.059 0.029 0.000 1.443 376 L HN 1.093 nan 8.230 nan 0.000 0.475 377 G N -1.834 106.889 108.800 -0.128 0.000 2.498 377 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.229 377 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.229 377 G C 0.330 175.216 174.900 -0.023 0.000 1.156 377 G CA 0.302 45.376 45.100 -0.044 0.000 0.680 377 G HN 0.705 nan 8.290 nan 0.000 0.512 378 H N 2.128 121.067 119.070 -0.218 0.000 3.192 378 H HA 0.338 4.892 4.556 -0.003 0.000 0.304 378 H C 1.185 176.408 175.328 -0.174 0.000 0.961 378 H CA 0.978 56.909 56.048 -0.196 0.000 1.342 378 H CB 0.410 30.010 29.762 -0.270 0.000 1.242 378 H HN 0.884 nan 8.280 nan 0.000 0.583 379 S N 2.648 118.314 115.700 -0.056 0.000 2.715 379 S HA 0.313 4.781 4.470 -0.003 0.000 0.307 379 S C 1.308 175.898 174.600 -0.016 0.000 1.119 379 S CA -1.004 57.178 58.200 -0.030 0.000 0.937 379 S CB 1.401 64.597 63.200 -0.006 0.000 1.150 379 S HN 0.431 nan 8.310 nan 0.000 0.521 380 I N 1.728 122.285 120.570 -0.022 0.000 2.479 380 I HA -0.138 4.030 4.170 -0.003 0.000 0.258 380 I C 2.016 178.181 176.117 0.080 0.000 1.165 380 I CA 2.023 63.268 61.300 -0.093 0.000 1.422 380 I CB -1.440 36.443 38.000 -0.195 0.000 1.087 380 I HN 0.992 nan 8.210 nan 0.000 0.441 381 T N -3.893 110.746 114.554 0.141 0.000 3.273 381 T HA 0.144 4.492 4.350 -0.003 0.000 0.254 381 T C 0.719 175.692 174.700 0.455 0.000 1.002 381 T CA -0.264 61.977 62.100 0.235 0.000 0.913 381 T CB 0.126 69.062 68.868 0.114 0.000 1.056 381 T HN 0.184 nan 8.240 nan 0.000 0.576 382 D N 0.859 121.463 120.400 0.341 0.000 2.680 382 D HA 0.132 4.770 4.640 -0.003 0.000 0.295 382 D C 1.154 177.477 176.300 0.037 0.000 1.097 382 D CA 0.276 54.322 54.000 0.077 0.000 0.952 382 D CB 0.221 40.864 40.800 -0.263 0.000 1.491 382 D HN 0.489 nan 8.370 nan 0.000 0.486 383 V N 1.010 121.006 119.914 0.136 0.000 3.096 383 V HA 0.475 4.593 4.120 -0.003 0.000 0.306 383 V C -0.026 176.210 176.094 0.236 0.000 1.088 383 V CA 0.022 62.407 62.300 0.141 0.000 1.129 383 V CB 0.766 32.646 31.823 0.095 0.000 1.014 383 V HN 0.060 nan 8.190 nan 0.000 0.486 384 T N 4.364 119.046 114.554 0.214 0.000 2.930 384 T HA 0.487 4.835 4.350 -0.003 0.000 0.313 384 T C -0.956 173.959 174.700 0.358 0.000 1.019 384 T CA 0.073 62.327 62.100 0.256 0.000 1.004 384 T CB 0.627 69.550 68.868 0.092 0.000 0.987 384 T HN 0.655 nan 8.240 nan 0.000 0.456 385 F N 4.308 124.420 119.950 0.270 0.000 2.443 385 F HA 0.541 5.066 4.527 -0.003 0.000 0.335 385 F C 0.807 176.761 175.800 0.257 0.000 1.104 385 F CA -1.799 56.347 58.000 0.243 0.000 1.013 385 F CB 0.621 39.780 39.000 0.264 0.000 1.136 385 F HN 0.565 nan 8.300 nan 0.000 0.470 386 L N 5.652 126.703 121.223 -0.287 0.000 3.737 386 L HA -0.403 3.935 4.340 -0.003 0.000 0.418 386 L C 0.744 177.534 176.870 -0.134 0.000 1.216 386 L CA 0.859 55.510 54.840 -0.315 0.000 0.915 386 L CB -1.665 40.150 42.059 -0.407 0.000 1.834 386 L HN 0.880 nan 8.230 nan 0.000 0.943 387 K N -2.352 118.024 120.400 -0.040 0.000 3.274 387 K HA -0.201 4.117 4.320 -0.003 0.000 0.300 387 K C 0.256 176.841 176.600 -0.026 0.000 1.230 387 K CA 1.635 57.905 56.287 -0.029 0.000 0.884 387 K CB -0.756 31.700 32.500 -0.074 0.000 1.242 387 K HN 0.573 nan 8.250 nan 0.000 0.467 388 R N 0.695 121.216 120.500 0.034 0.000 2.437 388 R HA 0.295 4.633 4.340 -0.003 0.000 0.310 388 R C -0.401 176.041 176.300 0.237 0.000 0.955 388 R CA -1.024 55.079 56.100 0.006 0.000 0.851 388 R CB 1.206 31.326 30.300 -0.301 0.000 1.161 388 R HN 0.051 nan 8.270 nan 0.000 0.446 389 H N 1.851 120.951 119.070 0.050 0.000 2.505 389 H HA 0.229 4.783 4.556 -0.003 0.000 0.351 389 H C -0.837 174.637 175.328 0.244 0.000 1.151 389 H CA -0.930 55.218 56.048 0.165 0.000 1.339 389 H CB 0.564 30.377 29.762 0.086 0.000 1.483 389 H HN 0.388 nan 8.280 nan 0.000 0.558 390 F N 3.773 123.894 119.950 0.286 0.000 2.377 390 F HA 0.178 4.703 4.527 -0.004 0.000 0.360 390 F C 0.657 176.586 175.800 0.215 0.000 1.147 390 F CA -0.004 58.148 58.000 0.253 0.000 1.170 390 F CB -0.044 38.969 39.000 0.021 0.000 1.339 390 F HN 0.411 nan 8.300 nan 0.000 0.552 391 H N 3.334 122.546 119.070 0.237 0.000 2.467 391 H HA 0.271 4.825 4.556 -0.003 0.000 0.326 391 H C -0.110 175.394 175.328 0.293 0.000 1.094 391 H CA -1.307 54.849 56.048 0.181 0.000 1.253 391 H CB 1.793 31.614 29.762 0.099 0.000 1.439 391 H HN 0.417 nan 8.280 nan 0.000 0.479 392 M N 3.271 123.027 119.600 0.261 0.000 2.217 392 M HA -0.002 4.476 4.480 -0.003 0.000 0.352 392 M C -0.499 175.977 176.300 0.292 0.000 1.376 392 M CA -0.119 55.243 55.300 0.104 0.000 1.107 392 M CB 0.036 32.607 32.600 -0.048 0.000 1.723 392 M HN 0.446 nan 8.290 nan 0.000 0.461 393 D N 3.874 124.435 120.400 0.269 0.000 2.374 393 D HA 0.029 4.667 4.640 -0.003 0.000 0.240 393 D C -0.170 176.336 176.300 0.343 0.000 1.229 393 D CA 0.400 54.622 54.000 0.371 0.000 0.895 393 D CB -0.181 40.908 40.800 0.482 0.000 1.046 393 D HN 0.705 nan 8.370 nan 0.000 0.498 394 Y N 2.179 122.539 120.300 0.099 0.000 2.751 394 Y HA 0.014 4.562 4.550 -0.003 0.000 0.310 394 Y C 2.090 178.039 175.900 0.082 0.000 1.176 394 Y CA 0.045 58.179 58.100 0.057 0.000 1.360 394 Y CB 0.489 38.971 38.460 0.036 0.000 0.999 394 Y HN 0.581 nan 8.280 nan 0.000 0.532 395 G N -1.450 107.528 108.800 0.296 0.000 2.748 395 G HA2 -0.070 3.888 3.960 -0.003 0.000 0.204 395 G HA3 -0.070 3.888 3.960 -0.003 0.000 0.204 395 G C 1.264 176.316 174.900 0.254 0.000 1.095 395 G CA 0.759 46.019 45.100 0.268 0.000 0.775 395 G HN 0.365 nan 8.290 nan 0.000 0.531 396 T N -4.160 110.561 114.554 0.279 0.000 3.058 396 T HA 0.404 4.752 4.350 -0.003 0.000 0.278 396 T C 1.807 176.365 174.700 -0.236 0.000 0.974 396 T CA 0.934 63.133 62.100 0.166 0.000 0.893 396 T CB 0.645 69.830 68.868 0.528 0.000 1.138 396 T HN 1.321 nan 8.240 nan 0.000 0.529 397 G N 1.342 110.056 108.800 -0.144 0.000 2.212 397 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.266 397 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.266 397 G C -0.139 174.550 174.900 -0.351 0.000 0.978 397 G CA 0.154 45.062 45.100 -0.319 0.000 0.632 397 G HN 0.557 nan 8.290 nan 0.000 0.537 398 F N 0.243 120.239 119.950 0.076 0.000 2.371 398 F HA 0.678 5.203 4.527 -0.003 0.000 0.329 398 F C 1.006 176.941 175.800 0.224 0.000 1.107 398 F CA -1.249 56.834 58.000 0.138 0.000 1.137 398 F CB 0.382 39.491 39.000 0.181 0.000 1.214 398 F HN 0.064 nan 8.300 nan 0.000 0.536 399 Y N 1.189 121.805 120.300 0.528 0.000 2.326 399 Y HA 0.373 4.921 4.550 -0.003 0.000 0.333 399 Y C 0.209 176.428 175.900 0.533 0.000 1.240 399 Y CA -0.423 57.970 58.100 0.489 0.000 1.365 399 Y CB 0.755 39.515 38.460 0.501 0.000 1.289 399 Y HN 0.408 nan 8.280 nan 0.000 0.548 400 K N 2.147 122.866 120.400 0.532 0.000 2.498 400 K HA 0.481 4.799 4.320 -0.003 0.000 0.254 400 K C -3.440 173.078 176.600 -0.137 0.000 0.933 400 K CA -2.262 54.050 56.287 0.042 0.000 0.806 400 K CB 2.560 34.868 32.500 -0.319 0.000 1.301 400 K HN 0.185 nan 8.250 nan 0.000 0.432 401 P HA 0.028 nan 4.420 nan 0.000 0.281 401 P C -0.240 176.810 177.300 -0.416 0.000 1.286 401 P CA -0.431 62.203 63.100 -0.777 0.000 0.772 401 P CB 1.081 31.940 31.700 -1.400 0.000 0.862 402 V N 2.079 121.852 119.914 -0.234 0.000 2.409 402 V HA 0.540 4.658 4.120 -0.003 0.000 0.291 402 V C -0.034 175.979 176.094 -0.135 0.000 1.020 402 V CA -1.001 61.184 62.300 -0.191 0.000 0.848 402 V CB 1.382 32.971 31.823 -0.390 0.000 0.990 402 V HN 0.325 nan 8.190 nan 0.000 0.430 403 M N 4.408 123.941 119.600 -0.112 0.000 2.209 403 M HA 0.634 5.112 4.480 -0.003 0.000 0.355 403 M C 0.735 176.979 176.300 -0.093 0.000 1.171 403 M CA -0.381 54.860 55.300 -0.098 0.000 1.069 403 M CB 1.694 34.225 32.600 -0.116 0.000 1.622 403 M HN 0.955 nan 8.290 nan 0.000 0.459 404 A N 2.851 125.628 122.820 -0.072 0.000 2.583 404 A HA 0.011 4.329 4.320 -0.003 0.000 0.249 404 A C 1.200 178.725 177.584 -0.099 0.000 1.035 404 A CA 0.299 52.298 52.037 -0.063 0.000 0.777 404 A CB -0.071 18.907 19.000 -0.037 0.000 0.942 404 A HN 1.021 nan 8.150 nan 0.000 0.516 405 S N 2.367 118.007 115.700 -0.099 0.000 2.381 405 S HA -0.233 4.235 4.470 -0.003 0.000 0.230 405 S C 2.135 176.612 174.600 -0.205 0.000 1.052 405 S CA 1.838 59.946 58.200 -0.154 0.000 1.068 405 S CB -0.264 62.857 63.200 -0.131 0.000 0.918 405 S HN 0.803 nan 8.310 nan 0.000 0.448 406 K N 0.887 121.205 120.400 -0.137 0.000 2.015 406 K HA -0.099 4.219 4.320 -0.003 0.000 0.216 406 K C 2.332 178.814 176.600 -0.198 0.000 1.052 406 K CA 1.647 57.867 56.287 -0.112 0.000 0.937 406 K CB -1.564 30.948 32.500 0.021 0.000 0.719 406 K HN 0.338 nan 8.250 nan 0.000 0.446 407 T N 2.110 116.547 114.554 -0.195 0.000 2.778 407 T HA -0.087 4.261 4.350 -0.003 0.000 0.269 407 T C 1.975 176.466 174.700 -0.348 0.000 1.050 407 T CA 0.968 62.867 62.100 -0.335 0.000 1.137 407 T CB -0.145 68.602 68.868 -0.202 0.000 0.860 407 T HN 0.106 nan 8.240 nan 0.000 0.468 408 L N 0.301 121.355 121.223 -0.282 0.000 2.044 408 L HA -0.039 4.299 4.340 -0.003 0.000 0.205 408 L C 2.671 179.331 176.870 -0.350 0.000 1.075 408 L CA 1.319 55.989 54.840 -0.284 0.000 0.747 408 L CB -0.429 41.474 42.059 -0.259 0.000 0.903 408 L HN 0.308 nan 8.230 nan 0.000 0.435 409 E N 0.189 120.123 120.200 -0.442 0.000 2.130 409 E HA -0.267 4.081 4.350 -0.003 0.000 0.196 409 E C 2.229 178.652 176.600 -0.296 0.000 0.998 409 E CA 1.193 57.260 56.400 -0.556 0.000 0.806 409 E CB -0.214 29.022 29.700 -0.774 0.000 0.738 409 E HN 0.522 nan 8.360 nan 0.000 0.459 410 A N 1.323 123.957 122.820 -0.309 0.000 1.933 410 A HA -0.179 4.139 4.320 -0.003 0.000 0.218 410 A C 2.182 179.707 177.584 -0.099 0.000 1.175 410 A CA 1.136 53.028 52.037 -0.243 0.000 0.628 410 A CB -0.579 17.964 19.000 -0.762 0.000 0.814 410 A HN 0.156 nan 8.150 nan 0.000 0.444 411 I N -0.568 119.902 120.570 -0.167 0.000 2.315 411 I HA -0.213 3.955 4.170 -0.003 0.000 0.248 411 I C 1.989 178.077 176.117 -0.048 0.000 1.117 411 I CA 1.018 62.265 61.300 -0.088 0.000 1.404 411 I CB -0.315 37.606 38.000 -0.130 0.000 1.071 411 I HN 0.247 nan 8.210 nan 0.000 0.419 412 L N -0.298 120.871 121.223 -0.091 0.000 2.492 412 L HA -0.008 4.330 4.340 -0.003 0.000 0.223 412 L C 2.253 179.159 176.870 0.060 0.000 1.132 412 L CA 0.465 55.291 54.840 -0.023 0.000 0.850 412 L CB -0.285 41.741 42.059 -0.056 0.000 0.966 412 L HN 0.097 nan 8.230 nan 0.000 0.454 413 S N -0.763 114.912 115.700 -0.043 0.000 2.501 413 S HA 0.162 4.630 4.470 -0.003 0.000 0.220 413 S C 0.154 174.428 174.600 -0.544 0.000 0.997 413 S CA 0.420 58.465 58.200 -0.258 0.000 0.919 413 S CB 0.074 63.030 63.200 -0.406 0.000 0.778 413 S HN 0.147 nan 8.310 nan 0.000 0.523 414 F N 0.809 120.823 119.950 0.107 0.000 2.562 414 F HA 0.681 5.207 4.527 -0.003 0.000 0.319 414 F C -0.184 175.646 175.800 0.049 0.000 1.154 414 F CA -0.815 57.237 58.000 0.087 0.000 0.931 414 F CB 1.720 40.772 39.000 0.086 0.000 1.198 414 F HN -0.076 nan 8.300 nan 0.000 0.444 415 A N 3.114 126.062 122.820 0.213 0.000 2.488 415 A HA 0.745 5.063 4.320 -0.003 0.000 0.298 415 A C -0.865 176.785 177.584 0.111 0.000 1.044 415 A CA -1.152 50.958 52.037 0.122 0.000 0.693 415 A CB 1.284 20.322 19.000 0.064 0.000 1.272 415 A HN 0.869 nan 8.150 nan 0.000 0.402 416 R N 1.701 122.252 120.500 0.084 0.000 2.623 416 R HA 0.352 4.690 4.340 -0.003 0.000 0.271 416 R C 0.421 176.762 176.300 0.069 0.000 1.043 416 R CA -0.282 55.862 56.100 0.074 0.000 1.083 416 R CB 0.322 30.656 30.300 0.056 0.000 0.974 416 R HN 0.806 nan 8.270 nan 0.000 0.436 417 R N 1.944 122.487 120.500 0.071 0.000 2.504 417 R HA -0.047 4.291 4.340 -0.003 0.000 0.302 417 R C 0.606 176.950 176.300 0.074 0.000 0.893 417 R CA 0.882 57.026 56.100 0.075 0.000 1.138 417 R CB -0.485 29.854 30.300 0.065 0.000 0.880 417 R HN 1.040 nan 8.270 nan 0.000 0.415 418 G N 2.396 111.254 108.800 0.098 0.000 2.212 418 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.266 418 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.266 418 G C 0.743 175.693 174.900 0.082 0.000 0.978 418 G CA 0.656 45.821 45.100 0.108 0.000 0.632 418 G HN 0.682 nan 8.290 nan 0.000 0.537 419 T N 1.222 115.804 114.554 0.047 0.000 3.043 419 T HA 0.210 4.558 4.350 -0.003 0.000 0.263 419 T C 2.447 177.121 174.700 -0.043 0.000 1.094 419 T CA 0.863 62.970 62.100 0.011 0.000 1.127 419 T CB -0.071 68.802 68.868 0.009 0.000 0.905 419 T HN 0.538 nan 8.240 nan 0.000 0.490 420 I N 1.717 122.243 120.570 -0.073 0.000 2.181 420 I HA -0.392 3.776 4.170 -0.003 0.000 0.240 420 I C 2.716 178.582 176.117 -0.419 0.000 1.006 420 I CA 1.803 62.945 61.300 -0.264 0.000 1.284 420 I CB -0.756 37.014 38.000 -0.382 0.000 0.990 420 I HN 0.208 nan 8.210 nan 0.000 0.408 421 Q N 1.139 120.735 119.800 -0.340 0.000 2.135 421 Q HA -0.259 4.079 4.340 -0.003 0.000 0.204 421 Q C 2.015 177.946 176.000 -0.115 0.000 0.981 421 Q CA 2.368 58.052 55.803 -0.197 0.000 0.856 421 Q CB -0.275 28.545 28.738 0.137 0.000 0.902 421 Q HN 0.773 nan 8.270 nan 0.000 0.425 422 E N -1.371 118.784 120.200 -0.076 0.000 2.170 422 E HA -0.117 4.231 4.350 -0.003 0.000 0.191 422 E C 1.624 178.179 176.600 -0.075 0.000 0.981 422 E CA 0.600 56.967 56.400 -0.055 0.000 0.830 422 E CB -0.051 29.633 29.700 -0.026 0.000 0.775 422 E HN 0.021 nan 8.360 nan 0.000 0.470 423 K N 1.146 121.488 120.400 -0.097 0.000 2.025 423 K HA 0.067 4.385 4.320 -0.003 0.000 0.207 423 K C 2.094 178.628 176.600 -0.109 0.000 1.049 423 K CA 0.930 57.163 56.287 -0.091 0.000 0.933 423 K CB -0.394 32.053 32.500 -0.088 0.000 0.714 423 K HN 0.141 nan 8.250 nan 0.000 0.438 424 L N 0.390 121.501 121.223 -0.186 0.000 2.189 424 L HA -0.229 4.109 4.340 -0.003 0.000 0.214 424 L C 1.981 178.786 176.870 -0.109 0.000 1.097 424 L CA 1.151 55.881 54.840 -0.183 0.000 0.764 424 L CB -0.379 41.451 42.059 -0.383 0.000 0.900 424 L HN 0.210 nan 8.230 nan 0.000 0.436 425 I N -1.736 118.768 120.570 -0.111 0.000 2.296 425 I HA -0.233 3.935 4.170 -0.003 0.000 0.242 425 I C 2.768 178.854 176.117 -0.053 0.000 1.087 425 I CA 1.052 62.299 61.300 -0.088 0.000 1.393 425 I CB -0.418 37.541 38.000 -0.068 0.000 1.093 425 I HN 0.167 nan 8.210 nan 0.000 0.421 426 S N 1.150 116.822 115.700 -0.047 0.000 2.365 426 S HA -0.188 4.280 4.470 -0.003 0.000 0.221 426 S C 2.143 176.731 174.600 -0.021 0.000 1.037 426 S CA 2.076 60.254 58.200 -0.036 0.000 1.060 426 S CB -0.514 62.662 63.200 -0.040 0.000 0.974 426 S HN 0.213 nan 8.310 nan 0.000 0.427 427 V N 2.577 122.484 119.914 -0.012 0.000 2.392 427 V HA -0.177 3.941 4.120 -0.003 0.000 0.249 427 V C 2.919 179.083 176.094 0.117 0.000 1.059 427 V CA 1.806 64.115 62.300 0.016 0.000 1.051 427 V CB -1.589 30.228 31.823 -0.010 0.000 0.658 427 V HN 0.667 nan 8.190 nan 0.000 0.455 428 A N 0.647 123.562 122.820 0.158 0.000 1.940 428 A HA -0.122 4.196 4.320 -0.003 0.000 0.219 428 A C 2.436 180.097 177.584 0.129 0.000 1.176 428 A CA 1.950 54.111 52.037 0.206 0.000 0.631 428 A CB -1.163 17.775 19.000 -0.103 0.000 0.814 428 A HN 0.540 nan 8.150 nan 0.000 0.446 429 G N -0.016 108.793 108.800 0.015 0.000 2.418 429 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.217 429 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.217 429 G C 1.521 176.366 174.900 -0.091 0.000 1.158 429 G CA 1.102 46.169 45.100 -0.055 0.000 0.771 429 G HN 0.472 nan 8.290 nan 0.000 0.545 430 L N 0.532 121.734 121.223 -0.035 0.000 2.093 430 L HA 0.044 4.382 4.340 -0.003 0.000 0.208 430 L C 3.205 180.060 176.870 -0.025 0.000 1.085 430 L CA 1.020 55.836 54.840 -0.039 0.000 0.755 430 L CB -0.335 41.694 42.059 -0.051 0.000 0.904 430 L HN 0.274 nan 8.230 nan 0.000 0.435 431 A N -0.709 122.145 122.820 0.057 0.000 2.167 431 A HA -0.042 4.276 4.320 -0.003 0.000 0.214 431 A C 2.318 180.024 177.584 0.203 0.000 1.151 431 A CA 0.741 52.864 52.037 0.144 0.000 0.735 431 A CB -0.519 18.634 19.000 0.255 0.000 0.802 431 A HN 0.186 nan 8.150 nan 0.000 0.467 432 V N 0.012 119.917 119.914 -0.015 0.000 2.568 432 V HA -0.278 3.840 4.120 -0.003 0.000 0.253 432 V C 1.938 177.923 176.094 -0.181 0.000 1.072 432 V CA 2.516 64.701 62.300 -0.191 0.000 1.084 432 V CB -0.932 30.567 31.823 -0.541 0.000 0.676 432 V HN 0.818 nan 8.190 nan 0.000 0.469 433 H N -1.133 117.896 119.070 -0.068 0.000 2.547 433 H HA 0.140 4.693 4.556 -0.003 0.000 0.266 433 H C 2.133 177.450 175.328 -0.018 0.000 0.988 433 H CA 0.737 56.713 56.048 -0.119 0.000 1.147 433 H CB 0.114 29.732 29.762 -0.240 0.000 1.365 433 H HN 0.378 nan 8.280 nan 0.000 0.589 434 S N 0.340 116.103 115.700 0.106 0.000 2.650 434 S HA 0.237 4.705 4.470 -0.003 0.000 0.219 434 S C 0.942 175.586 174.600 0.074 0.000 0.960 434 S CA 0.400 58.643 58.200 0.071 0.000 0.925 434 S CB -0.047 63.180 63.200 0.046 0.000 0.775 434 S HN 0.814 nan 8.310 nan 0.000 0.525 435 G N 1.529 110.395 108.800 0.109 0.000 2.655 435 G HA2 -0.121 3.837 3.960 -0.003 0.000 0.680 435 G HA3 -0.121 3.837 3.960 -0.003 0.000 0.680 435 G C -2.839 171.932 174.900 -0.216 0.000 1.302 435 G CA -0.635 44.475 45.100 0.017 0.000 0.872 435 G HN 0.114 nan 8.290 nan 0.000 0.540 436 P HA 0.140 nan 4.420 nan 0.000 0.220 436 P C 1.069 178.155 177.300 -0.357 0.000 1.154 436 P CA 1.559 64.014 63.100 -1.076 0.000 0.830 436 P CB 0.098 31.220 31.700 -0.963 0.000 0.803 437 D N -0.118 120.163 120.400 -0.198 0.000 2.097 437 D HA -0.163 4.475 4.640 -0.003 0.000 0.197 437 D C 1.915 178.203 176.300 -0.021 0.000 0.984 437 D CA 1.089 55.041 54.000 -0.081 0.000 0.826 437 D CB -0.740 40.022 40.800 -0.064 0.000 0.973 437 D HN 0.121 nan 8.370 nan 0.000 0.460 438 E N -0.964 119.229 120.200 -0.012 0.000 2.274 438 E HA -0.133 4.215 4.350 -0.003 0.000 0.194 438 E C 1.560 178.194 176.600 0.057 0.000 0.996 438 E CA 0.404 56.808 56.400 0.007 0.000 0.840 438 E CB -0.150 29.548 29.700 -0.004 0.000 0.772 438 E HN 0.373 nan 8.360 nan 0.000 0.491 439 Y N 0.513 120.808 120.300 -0.008 0.000 2.133 439 Y HA -0.169 4.379 4.550 -0.003 0.000 0.287 439 Y C 2.369 178.413 175.900 0.240 0.000 1.134 439 Y CA 2.175 60.357 58.100 0.137 0.000 1.133 439 Y CB -0.250 38.259 38.460 0.081 0.000 0.987 439 Y HN -0.066 nan 8.280 nan 0.000 0.502 440 R N 0.615 121.213 120.500 0.162 0.000 2.094 440 R HA -0.205 4.133 4.340 -0.003 0.000 0.239 440 R C 2.588 178.948 176.300 0.099 0.000 1.137 440 R CA 2.157 58.327 56.100 0.116 0.000 0.943 440 R CB -0.588 29.762 30.300 0.083 0.000 0.850 440 R HN 0.359 nan 8.270 nan 0.000 0.433 441 R N 0.083 120.625 120.500 0.070 0.000 2.091 441 R HA -0.110 4.228 4.340 -0.003 0.000 0.238 441 R C 2.190 178.562 176.300 0.120 0.000 1.136 441 R CA 1.871 58.022 56.100 0.085 0.000 0.959 441 R CB -0.369 29.965 30.300 0.058 0.000 0.856 441 R HN 0.330 nan 8.270 nan 0.000 0.437 442 L N -0.464 120.742 121.223 -0.029 0.000 2.275 442 L HA -0.119 4.219 4.340 -0.003 0.000 0.215 442 L C 1.316 178.017 176.870 -0.282 0.000 1.119 442 L CA 1.081 55.779 54.840 -0.236 0.000 0.790 442 L CB -0.073 41.668 42.059 -0.529 0.000 0.919 442 L HN 0.211 nan 8.230 nan 0.000 0.443 443 F N -1.703 118.281 119.950 0.057 0.000 2.724 443 F HA 0.064 4.589 4.527 -0.003 0.000 0.306 443 F C 2.128 178.094 175.800 0.277 0.000 1.100 443 F CA -0.115 57.986 58.000 0.169 0.000 1.255 443 F CB 0.108 38.997 39.000 -0.185 0.000 1.072 443 F HN -0.119 nan 8.300 nan 0.000 0.589 444 E N 2.543 122.910 120.200 0.279 0.000 2.136 444 E HA -0.214 4.134 4.350 -0.003 0.000 0.208 444 E C -1.076 175.593 176.600 0.115 0.000 1.035 444 E CA 1.678 58.178 56.400 0.165 0.000 0.838 444 E CB -1.386 28.370 29.700 0.092 0.000 0.748 444 E HN 0.120 nan 8.360 nan 0.000 0.459 445 P HA 0.013 nan 4.420 nan 0.000 0.254 445 P C -0.437 176.653 177.300 -0.350 0.000 1.631 445 P CA 0.556 63.529 63.100 -0.211 0.000 0.861 445 P CB -0.478 30.971 31.700 -0.418 0.000 1.663 446 F N -1.553 118.453 119.950 0.093 0.000 2.856 446 F HA 0.142 4.667 4.527 -0.004 0.000 0.338 446 F C 1.133 177.030 175.800 0.161 0.000 1.005 446 F CA -0.370 57.735 58.000 0.175 0.000 1.155 446 F CB 0.091 39.234 39.000 0.238 0.000 1.010 446 F HN -0.199 nan 8.300 nan 0.000 0.587 447 Q N 0.866 120.825 119.800 0.265 0.000 2.354 447 Q HA 0.166 4.504 4.340 -0.003 0.000 0.310 447 Q C 1.565 177.627 176.000 0.104 0.000 1.104 447 Q CA 1.181 57.083 55.803 0.164 0.000 0.968 447 Q CB -0.294 28.508 28.738 0.108 0.000 1.251 447 Q HN 0.576 nan 8.270 nan 0.000 0.411 448 G N 0.983 109.825 108.800 0.069 0.000 2.196 448 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.268 448 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.268 448 G C 0.526 175.412 174.900 -0.024 0.000 0.975 448 G CA 0.832 45.943 45.100 0.018 0.000 0.648 448 G HN 0.512 nan 8.290 nan 0.000 0.538 449 L N -2.806 118.416 121.223 -0.002 0.000 2.717 449 L HA 0.591 4.929 4.340 -0.003 0.000 0.239 449 L C 0.667 177.251 176.870 -0.477 0.000 1.086 449 L CA 0.027 54.758 54.840 -0.183 0.000 0.897 449 L CB 0.297 42.339 42.059 -0.029 0.000 1.214 449 L HN 0.122 nan 8.230 nan 0.000 0.508 450 F N -0.892 119.125 119.950 0.113 0.000 2.789 450 F HA 0.299 4.824 4.527 -0.003 0.000 0.319 450 F C -0.256 175.569 175.800 0.043 0.000 1.168 450 F CA -1.117 56.932 58.000 0.081 0.000 0.934 450 F CB 1.418 40.479 39.000 0.102 0.000 1.375 450 F HN -0.298 nan 8.300 nan 0.000 0.480 451 E N 1.628 121.987 120.200 0.266 0.000 2.046 451 E HA 0.455 4.803 4.350 -0.003 0.000 0.279 451 E C -1.435 175.186 176.600 0.036 0.000 0.989 451 E CA -0.424 56.044 56.400 0.113 0.000 0.798 451 E CB 0.426 30.175 29.700 0.082 0.000 1.086 451 E HN 0.364 nan 8.360 nan 0.000 0.399 452 I N 7.107 127.683 120.570 0.009 0.000 2.297 452 I HA 0.225 4.393 4.170 -0.003 0.000 0.291 452 I C -2.082 173.992 176.117 -0.072 0.000 1.033 452 I CA -2.346 58.890 61.300 -0.107 0.000 1.253 452 I CB 0.895 38.843 38.000 -0.087 0.000 1.396 452 I HN 0.432 nan 8.210 nan 0.000 0.476 453 P HA 0.085 nan 4.420 nan 0.000 0.263 453 P C -0.256 177.068 177.300 0.040 0.000 1.195 453 P CA -0.190 62.889 63.100 -0.035 0.000 0.762 453 P CB 0.211 31.872 31.700 -0.064 0.000 0.799 454 S N 2.782 118.499 115.700 0.028 0.000 2.558 454 S HA -0.094 4.374 4.470 -0.003 0.000 0.288 454 S C 0.988 175.577 174.600 -0.018 0.000 1.318 454 S CA -0.350 57.885 58.200 0.057 0.000 1.056 454 S CB 0.130 63.351 63.200 0.035 0.000 0.853 454 S HN 0.462 nan 8.310 nan 0.000 0.505 455 Y N 3.181 123.384 120.300 -0.163 0.000 2.193 455 Y HA -0.192 4.356 4.550 -0.003 0.000 0.285 455 Y C 2.530 178.296 175.900 -0.223 0.000 1.166 455 Y CA 2.085 59.931 58.100 -0.424 0.000 1.181 455 Y CB -0.348 37.932 38.460 -0.300 0.000 0.976 455 Y HN 0.802 nan 8.280 nan 0.000 0.520 456 R N -0.195 120.236 120.500 -0.116 0.000 2.062 456 R HA -0.145 4.193 4.340 -0.003 0.000 0.231 456 R C 2.788 179.030 176.300 -0.096 0.000 1.136 456 R CA 1.509 57.546 56.100 -0.105 0.000 0.948 456 R CB -0.918 29.378 30.300 -0.006 0.000 0.845 456 R HN 0.365 nan 8.270 nan 0.000 0.430 457 S N -0.229 115.426 115.700 -0.075 0.000 2.400 457 S HA -0.193 4.275 4.470 -0.003 0.000 0.234 457 S C 1.716 176.264 174.600 -0.088 0.000 1.049 457 S CA 1.723 59.885 58.200 -0.063 0.000 1.039 457 S CB -0.223 62.947 63.200 -0.051 0.000 0.856 457 S HN 0.394 nan 8.310 nan 0.000 0.465 458 L N -1.360 119.766 121.223 -0.162 0.000 2.221 458 L HA 0.142 4.480 4.340 -0.003 0.000 0.202 458 L C 2.318 179.106 176.870 -0.137 0.000 1.074 458 L CA 0.989 55.727 54.840 -0.170 0.000 0.795 458 L CB -0.759 41.144 42.059 -0.260 0.000 0.960 458 L HN 0.315 nan 8.230 nan 0.000 0.458 459 Y N 1.421 121.502 120.300 -0.365 0.000 2.114 459 Y HA -0.306 4.242 4.550 -0.003 0.000 0.282 459 Y C 2.382 178.304 175.900 0.036 0.000 1.165 459 Y CA 1.784 59.743 58.100 -0.236 0.000 1.148 459 Y CB -0.288 37.922 38.460 -0.417 0.000 0.972 459 Y HN -0.004 nan 8.280 nan 0.000 0.504 460 L N -0.186 121.079 121.223 0.069 0.000 2.079 460 L HA -0.238 4.100 4.340 -0.003 0.000 0.210 460 L C 2.612 179.461 176.870 -0.036 0.000 1.081 460 L CA 1.863 56.719 54.840 0.026 0.000 0.752 460 L CB -0.513 41.568 42.059 0.037 0.000 0.896 460 L HN 0.193 nan 8.230 nan 0.000 0.433 461 R N -0.465 120.018 120.500 -0.027 0.000 2.090 461 R HA -0.229 4.109 4.340 -0.003 0.000 0.228 461 R C 2.184 178.469 176.300 -0.025 0.000 1.110 461 R CA 1.387 57.467 56.100 -0.033 0.000 0.973 461 R CB -0.624 29.660 30.300 -0.027 0.000 0.869 461 R HN 0.425 nan 8.270 nan 0.000 0.440 462 W N 0.238 121.416 121.300 -0.202 0.000 2.409 462 W HA -0.048 4.610 4.660 -0.003 0.000 0.299 462 W C 1.484 177.863 176.519 -0.233 0.000 1.203 462 W CA 1.117 58.344 57.345 -0.195 0.000 1.298 462 W CB -0.294 29.044 29.460 -0.203 0.000 1.127 462 W HN -0.098 nan 8.180 nan 0.000 0.528 463 V N 1.478 121.156 119.914 -0.394 0.000 2.332 463 V HA -0.312 3.806 4.120 -0.003 0.000 0.248 463 V C 1.410 177.209 176.094 -0.490 0.000 1.055 463 V CA 2.233 64.166 62.300 -0.612 0.000 1.038 463 V CB -1.239 30.405 31.823 -0.298 0.000 0.651 463 V HN 0.282 nan 8.190 nan 0.000 0.450 464 N N -0.321 118.197 118.700 -0.304 0.000 2.843 464 N HA 0.358 5.096 4.740 -0.003 0.000 0.284 464 N C 0.244 175.607 175.510 -0.246 0.000 1.274 464 N CA 0.683 53.593 53.050 -0.233 0.000 1.045 464 N CB 0.366 38.770 38.487 -0.138 0.000 1.370 464 N HN 0.395 nan 8.380 nan 0.000 0.525 465 A N -1.245 121.356 122.820 -0.366 0.000 1.704 465 A HA 0.094 4.412 4.320 -0.003 0.000 0.205 465 A C 1.368 178.713 177.584 -0.398 0.000 1.837 465 A CA 0.146 51.996 52.037 -0.312 0.000 1.364 465 A CB -0.342 18.504 19.000 -0.257 0.000 1.377 465 A HN 0.183 nan 8.150 nan 0.000 0.390 466 V N -1.198 118.323 119.914 -0.656 0.000 2.719 466 V HA 0.096 4.214 4.120 -0.003 0.000 0.252 466 V C 0.424 176.128 176.094 -0.651 0.000 1.065 466 V CA 1.832 63.708 62.300 -0.707 0.000 1.086 466 V CB 0.285 31.434 31.823 -1.125 0.000 0.700 466 V HN 0.811 nan 8.190 nan 0.000 0.467 467 C N -0.010 118.932 119.300 -0.597 0.000 3.199 467 C HA 0.489 4.947 4.460 -0.003 0.000 0.376 467 C C 1.599 176.415 174.990 -0.291 0.000 1.023 467 C CA -0.632 58.133 59.018 -0.423 0.000 1.304 467 C CB 0.039 27.467 27.740 -0.519 0.000 1.676 467 C HN 0.601 nan 8.230 nan 0.000 0.553 468 G N 2.069 110.743 108.800 -0.210 0.000 2.469 468 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.220 468 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.220 468 G C 1.084 175.920 174.900 -0.106 0.000 1.136 468 G CA 1.700 46.711 45.100 -0.150 0.000 0.759 468 G HN 0.798 nan 8.290 nan 0.000 0.562 469 D N 1.189 121.537 120.400 -0.087 0.000 2.123 469 D HA -0.020 4.618 4.640 -0.003 0.000 0.200 469 D C 2.797 179.079 176.300 -0.030 0.000 0.976 469 D CA 1.063 55.035 54.000 -0.046 0.000 0.831 469 D CB -0.560 40.223 40.800 -0.028 0.000 0.974 469 D HN 0.326 nan 8.370 nan 0.000 0.469 470 A N 1.185 123.983 122.820 -0.038 0.000 2.084 470 A HA -0.082 4.236 4.320 -0.003 0.000 0.221 470 A C 2.272 179.859 177.584 0.006 0.000 1.161 470 A CA 1.983 54.032 52.037 0.019 0.000 0.653 470 A CB -0.442 18.587 19.000 0.048 0.000 0.802 470 A HN 0.264 nan 8.150 nan 0.000 0.457 471 A N -0.496 122.297 122.820 -0.044 0.000 1.874 471 A HA 0.340 4.658 4.320 -0.003 0.000 0.214 471 A C 2.468 180.049 177.584 -0.006 0.000 1.189 471 A CA 1.607 53.626 52.037 -0.030 0.000 0.615 471 A CB -0.878 18.082 19.000 -0.066 0.000 0.830 471 A HN 0.923 nan 8.150 nan 0.000 0.443 472 A N 0.007 122.819 122.820 -0.014 0.000 1.872 472 A HA 0.072 4.390 4.320 -0.003 0.000 0.214 472 A C 1.981 179.569 177.584 0.007 0.000 1.187 472 A CA 1.218 53.252 52.037 -0.005 0.000 0.614 472 A CB -0.703 18.290 19.000 -0.012 0.000 0.826 472 A HN 0.428 nan 8.150 nan 0.000 0.442 473 L N -0.366 120.863 121.223 0.010 0.000 2.447 473 L HA -0.098 4.240 4.340 -0.003 0.000 0.225 473 L C 0.679 177.565 176.870 0.026 0.000 1.148 473 L CA 0.595 55.446 54.840 0.018 0.000 0.808 473 L CB -0.565 41.508 42.059 0.023 0.000 0.928 473 L HN 0.380 nan 8.230 nan 0.000 0.448 474 E N 0.000 120.219 120.200 0.032 0.000 2.725 474 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 474 E CA 0.000 56.426 56.400 0.043 0.000 0.976 474 E CB 0.000 29.739 29.700 0.066 0.000 0.812 474 E HN 0.000 nan 8.360 nan 0.000 0.440