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 3koa_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 TVEGGIPSGC 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 AALEHH 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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.953 174.900 0.088 0.000 0.946 1 G CA 0.000 45.190 45.100 0.149 0.000 0.502 2 L N 0.743 121.962 121.223 -0.006 0.000 2.287 2 L HA 0.697 5.032 4.340 -0.007 0.000 0.287 2 L C -0.134 176.688 176.870 -0.079 0.000 1.022 2 L CA -0.805 54.023 54.840 -0.019 0.000 0.814 2 L CB 0.932 42.980 42.059 -0.018 0.000 1.217 2 L HN 0.427 nan 8.230 nan 0.000 0.420 3 I N 6.159 126.682 120.570 -0.077 0.000 2.494 3 I HA 0.035 4.201 4.170 -0.007 0.000 0.289 3 I C 1.047 177.118 176.117 -0.077 0.000 1.106 3 I CA -0.069 61.166 61.300 -0.109 0.000 1.369 3 I CB 0.902 38.842 38.000 -0.100 0.000 1.410 3 I HN 0.646 nan 8.210 nan 0.000 0.523 4 V N 1.439 121.305 119.914 -0.080 0.000 3.596 4 V HA 0.357 4.473 4.120 -0.007 0.000 0.289 4 V C 0.034 176.089 176.094 -0.065 0.000 1.336 4 V CA 0.142 62.404 62.300 -0.063 0.000 1.137 4 V CB -0.298 31.490 31.823 -0.058 0.000 0.966 4 V HN 0.853 nan 8.190 nan 0.000 0.428 5 D N 0.078 120.431 120.400 -0.078 0.000 2.085 5 D HA 0.042 4.677 4.640 -0.007 0.000 0.147 5 D C -0.781 175.466 176.300 -0.089 0.000 1.121 5 D CA 0.038 53.993 54.000 -0.074 0.000 0.941 5 D CB 0.954 41.714 40.800 -0.067 0.000 2.846 5 D HN 0.191 nan 8.370 nan 0.000 0.517 6 T N 3.717 118.217 114.554 -0.089 0.000 3.316 6 T HA 0.266 4.612 4.350 -0.007 0.000 0.341 6 T C 0.794 175.450 174.700 -0.074 0.000 1.397 6 T CA -0.578 61.460 62.100 -0.103 0.000 1.085 6 T CB 0.329 69.124 68.868 -0.121 0.000 1.160 6 T HN 0.281 nan 8.240 nan 0.000 0.694 7 R N 2.116 122.576 120.500 -0.067 0.000 2.637 7 R HA 0.256 4.592 4.340 -0.007 0.000 0.269 7 R C -1.223 175.051 176.300 -0.044 0.000 1.089 7 R CA -0.239 55.830 56.100 -0.052 0.000 1.177 7 R CB 0.466 30.734 30.300 -0.054 0.000 1.091 7 R HN 0.296 nan 8.270 nan 0.000 0.540 8 D N 2.801 123.179 120.400 -0.036 0.000 2.788 8 D HA 0.291 4.926 4.640 -0.007 0.000 0.247 8 D C -0.897 175.386 176.300 -0.028 0.000 1.236 8 D CA -0.462 53.521 54.000 -0.029 0.000 0.898 8 D CB 1.938 42.723 40.800 -0.024 0.000 1.401 8 D HN 0.426 nan 8.370 nan 0.000 0.549 9 V N -0.823 119.074 119.914 -0.027 0.000 2.789 9 V HA 0.472 4.588 4.120 -0.007 0.000 0.311 9 V C 1.214 177.293 176.094 -0.025 0.000 1.073 9 V CA -0.895 61.389 62.300 -0.027 0.000 0.921 9 V CB 2.381 34.185 31.823 -0.031 0.000 1.009 9 V HN 0.355 nan 8.190 nan 0.000 0.426 10 E N 2.079 122.266 120.200 -0.022 0.000 2.049 10 E HA -0.204 4.141 4.350 -0.007 0.000 0.198 10 E C 1.147 177.734 176.600 -0.021 0.000 1.007 10 E CA 1.846 58.234 56.400 -0.020 0.000 0.809 10 E CB -0.161 29.529 29.700 -0.016 0.000 0.749 10 E HN 1.021 nan 8.360 nan 0.000 0.450 11 E N 1.390 121.577 120.200 -0.021 0.000 3.024 11 E HA -0.181 4.165 4.350 -0.007 0.000 0.224 11 E C -0.509 176.077 176.600 -0.024 0.000 1.135 11 E CA 0.331 56.719 56.400 -0.020 0.000 0.934 11 E CB -0.392 29.294 29.700 -0.024 0.000 0.977 11 E HN 0.102 nan 8.360 nan 0.000 0.537 12 R N 2.709 123.196 120.500 -0.021 0.000 2.531 12 R HA 0.343 4.678 4.340 -0.007 0.000 0.273 12 R C -0.949 175.335 176.300 -0.026 0.000 1.070 12 R CA -0.574 55.506 56.100 -0.033 0.000 1.112 12 R CB 0.891 31.170 30.300 -0.035 0.000 1.049 12 R HN 0.340 nan 8.270 nan 0.000 0.508 13 V N 4.883 124.763 119.914 -0.055 0.000 2.304 13 V HA 0.097 4.213 4.120 -0.007 0.000 0.278 13 V C -0.124 175.933 176.094 -0.061 0.000 1.018 13 V CA -0.714 61.558 62.300 -0.047 0.000 0.814 13 V CB 0.768 32.552 31.823 -0.065 0.000 1.021 13 V HN 0.699 nan 8.190 nan 0.000 0.440 14 H N 5.297 124.314 119.070 -0.087 0.000 3.026 14 H HA 0.191 4.743 4.556 -0.007 0.000 0.289 14 H C 0.382 175.671 175.328 -0.065 0.000 1.022 14 H CA 1.053 57.061 56.048 -0.067 0.000 1.477 14 H CB 1.477 31.232 29.762 -0.012 0.000 1.510 14 H HN 0.536 nan 8.280 nan 0.000 0.535 15 V N 2.581 122.415 119.914 -0.133 0.000 3.161 15 V HA 0.075 4.190 4.120 -0.007 0.000 0.221 15 V C 1.805 177.883 176.094 -0.027 0.000 1.296 15 V CA -0.213 62.102 62.300 0.024 0.000 1.306 15 V CB -0.308 31.491 31.823 -0.040 0.000 1.171 15 V HN 0.496 nan 8.190 nan 0.000 0.513 16 M N 0.711 120.217 119.600 -0.156 0.000 7.215 16 M HA -0.213 4.262 4.480 -0.007 0.000 0.078 16 M C 0.959 177.259 176.300 0.001 0.000 0.497 16 M CA 2.517 57.759 55.300 -0.097 0.000 1.291 16 M CB -1.567 30.923 32.600 -0.182 0.000 0.421 16 M HN 0.789 nan 8.290 nan 0.000 0.228 17 R N -2.414 118.083 120.500 -0.004 0.000 4.883 17 R HA 0.050 4.385 4.340 -0.007 0.000 0.225 17 R C -0.420 175.905 176.300 0.043 0.000 0.679 17 R CA 0.565 56.695 56.100 0.050 0.000 0.970 17 R CB -0.977 29.388 30.300 0.108 0.000 1.349 17 R HN 0.786 nan 8.270 nan 0.000 0.479 18 K N 0.860 121.288 120.400 0.046 0.000 2.117 18 K HA 0.474 4.789 4.320 -0.007 0.000 0.240 18 K C 0.266 176.890 176.600 0.040 0.000 1.031 18 K CA 0.478 56.787 56.287 0.038 0.000 0.909 18 K CB 1.010 33.532 32.500 0.036 0.000 1.097 18 K HN 0.537 nan 8.250 nan 0.000 0.492 19 T N -0.354 114.219 114.554 0.032 0.000 2.909 19 T HA 0.281 4.626 4.350 -0.007 0.000 0.289 19 T C 0.727 175.448 174.700 0.034 0.000 1.005 19 T CA -0.098 62.018 62.100 0.028 0.000 1.084 19 T CB 0.443 69.318 68.868 0.012 0.000 0.975 19 T HN 0.544 nan 8.240 nan 0.000 0.509 20 K N 2.434 122.853 120.400 0.031 0.000 2.426 20 K HA 0.316 4.632 4.320 -0.007 0.000 0.193 20 K C 0.127 176.755 176.600 0.047 0.000 1.028 20 K CA 0.124 56.433 56.287 0.035 0.000 1.047 20 K CB 0.111 32.627 32.500 0.026 0.000 0.821 20 K HN 0.510 nan 8.250 nan 0.000 0.513 21 L N 1.610 122.865 121.223 0.052 0.000 2.315 21 L HA 0.264 4.599 4.340 -0.007 0.000 0.283 21 L C -0.061 176.906 176.870 0.162 0.000 1.089 21 L CA -0.718 54.181 54.840 0.099 0.000 0.833 21 L CB 0.989 43.078 42.059 0.050 0.000 1.170 21 L HN 0.010 nan 8.230 nan 0.000 0.442 22 A N 6.095 129.014 122.820 0.166 0.000 2.325 22 A HA 0.856 5.172 4.320 -0.007 0.000 0.333 22 A C -2.505 175.162 177.584 0.139 0.000 1.155 22 A CA -1.785 50.336 52.037 0.141 0.000 0.814 22 A CB 0.954 19.997 19.000 0.071 0.000 1.206 22 A HN 0.386 nan 8.150 nan 0.000 0.482 23 P HA 0.303 nan 4.420 nan 0.000 0.272 23 P C 0.115 177.319 177.300 -0.160 0.000 1.240 23 P CA 0.080 63.000 63.100 -0.300 0.000 0.791 23 P CB 0.709 32.143 31.700 -0.443 0.000 0.978 24 T N -3.199 111.250 114.554 -0.175 0.000 2.940 24 T HA 0.211 4.556 4.350 -0.007 0.000 0.288 24 T C 0.983 175.613 174.700 -0.116 0.000 1.045 24 T CA -0.659 61.417 62.100 -0.040 0.000 1.018 24 T CB 0.756 69.698 68.868 0.123 0.000 1.151 24 T HN 0.088 nan 8.240 nan 0.000 0.529 25 V N 1.212 121.057 119.914 -0.115 0.000 2.511 25 V HA -0.166 3.949 4.120 -0.007 0.000 0.257 25 V C 2.665 178.503 176.094 -0.427 0.000 1.088 25 V CA 2.867 65.021 62.300 -0.242 0.000 1.098 25 V CB -1.376 30.289 31.823 -0.263 0.000 0.674 25 V HN 1.043 nan 8.190 nan 0.000 0.470 26 A N -1.443 121.039 122.820 -0.563 0.000 2.014 26 A HA -0.193 4.123 4.320 -0.007 0.000 0.218 26 A C 2.156 179.388 177.584 -0.586 0.000 1.163 26 A CA 1.351 52.931 52.037 -0.762 0.000 0.652 26 A CB -0.849 17.762 19.000 -0.649 0.000 0.808 26 A HN 0.810 nan 8.150 nan 0.000 0.449 27 H N 0.441 119.269 119.070 -0.404 0.000 2.267 27 H HA -0.155 4.397 4.556 -0.007 0.000 0.297 27 H C 2.311 177.500 175.328 -0.233 0.000 1.080 27 H CA 2.196 58.060 56.048 -0.307 0.000 1.278 27 H CB -0.812 28.710 29.762 -0.399 0.000 1.365 27 H HN 0.354 nan 8.280 nan 0.000 0.489 28 G N 0.446 109.254 108.800 0.013 0.000 2.547 28 G HA2 -0.276 3.679 3.960 -0.007 0.000 0.221 28 G HA3 -0.276 3.679 3.960 -0.007 0.000 0.221 28 G C 1.979 176.780 174.900 -0.164 0.000 1.140 28 G CA 1.756 46.835 45.100 -0.035 0.000 0.760 28 G HN 0.413 nan 8.290 nan 0.000 0.583 29 V N -0.145 119.581 119.914 -0.314 0.000 2.346 29 V HA 0.025 4.140 4.120 -0.007 0.000 0.244 29 V C 2.347 178.313 176.094 -0.214 0.000 1.037 29 V CA 1.335 63.424 62.300 -0.351 0.000 1.029 29 V CB -0.509 30.955 31.823 -0.598 0.000 0.663 29 V HN 0.293 nan 8.190 nan 0.000 0.454 30 F N 0.032 119.882 119.950 -0.167 0.000 2.664 30 F HA 0.232 4.754 4.527 -0.008 0.000 0.296 30 F C 1.195 176.893 175.800 -0.171 0.000 1.125 30 F CA -0.693 57.218 58.000 -0.150 0.000 1.444 30 F CB -1.644 37.270 39.000 -0.144 0.000 1.114 30 F HN 0.244 nan 8.300 nan 0.000 0.576 31 N N 0.619 119.231 118.700 -0.147 0.000 2.669 31 N HA -0.166 4.569 4.740 -0.007 0.000 0.266 31 N C -2.613 172.843 175.510 -0.090 0.000 1.024 31 N CA -0.101 52.804 53.050 -0.241 0.000 0.766 31 N CB -1.151 37.281 38.487 -0.092 0.000 0.898 31 N HN 0.172 nan 8.380 nan 0.000 0.548 32 P HA -0.028 nan 4.420 nan 0.000 0.269 32 P C -0.149 177.329 177.300 0.298 0.000 1.209 32 P CA 0.349 63.591 63.100 0.238 0.000 0.776 32 P CB 0.685 32.593 31.700 0.347 0.000 0.876 33 E N 1.518 121.907 120.200 0.316 0.000 2.304 33 E HA 0.195 4.541 4.350 -0.007 0.000 0.212 33 E C -0.400 176.094 176.600 -0.176 0.000 1.185 33 E CA 0.119 56.529 56.400 0.018 0.000 1.326 33 E CB -0.504 29.102 29.700 -0.157 0.000 1.283 33 E HN 0.381 nan 8.360 nan 0.000 0.440 34 F N -0.360 119.660 119.950 0.115 0.000 2.620 34 F HA 0.751 5.274 4.527 -0.007 0.000 0.320 34 F C 0.850 176.686 175.800 0.059 0.000 1.069 34 F CA -1.113 56.925 58.000 0.064 0.000 0.953 34 F CB 1.890 40.919 39.000 0.048 0.000 1.322 34 F HN -0.093 nan 8.300 nan 0.000 0.479 35 G N -0.140 108.686 108.800 0.044 0.000 2.559 35 G HA2 0.570 4.525 3.960 -0.007 0.000 0.291 35 G HA3 0.570 4.525 3.960 -0.007 0.000 0.291 35 G C -3.473 171.242 174.900 -0.310 0.000 1.424 35 G CA -1.457 43.497 45.100 -0.243 0.000 0.786 35 G HN 0.231 nan 8.290 nan 0.000 0.485 36 P HA 0.397 nan 4.420 nan 0.000 0.267 36 P C 0.486 177.726 177.300 -0.100 0.000 1.209 36 P CA 0.234 63.207 63.100 -0.212 0.000 0.763 36 P CB 0.921 32.533 31.700 -0.147 0.000 0.816 37 A N 4.031 126.806 122.820 -0.075 0.000 2.613 37 A HA 0.280 4.595 4.320 -0.007 0.000 0.230 37 A C 0.758 178.324 177.584 -0.029 0.000 1.051 37 A CA 0.369 52.379 52.037 -0.044 0.000 0.754 37 A CB -0.471 18.508 19.000 -0.036 0.000 0.979 37 A HN 0.619 nan 8.150 nan 0.000 0.510 38 A N 1.410 124.217 122.820 -0.021 0.000 2.477 38 A HA 0.474 4.790 4.320 -0.007 0.000 0.246 38 A C 0.692 178.275 177.584 -0.000 0.000 1.078 38 A CA 0.048 52.080 52.037 -0.008 0.000 0.770 38 A CB -0.157 18.839 19.000 -0.007 0.000 1.011 38 A HN 0.978 nan 8.150 nan 0.000 0.494 39 L N 1.692 122.921 121.223 0.011 0.000 2.966 39 L HA 0.209 4.545 4.340 -0.007 0.000 0.262 39 L C 0.839 177.727 176.870 0.029 0.000 1.165 39 L CA 0.218 55.073 54.840 0.026 0.000 0.978 39 L CB 0.431 42.509 42.059 0.031 0.000 1.337 39 L HN 0.629 nan 8.230 nan 0.000 0.563 40 S N -0.000 115.712 115.700 0.021 0.000 2.502 40 S HA 0.285 4.751 4.470 -0.007 0.000 0.304 40 S C 0.967 175.580 174.600 0.022 0.000 1.097 40 S CA -0.725 57.485 58.200 0.018 0.000 1.045 40 S CB 0.990 64.197 63.200 0.012 0.000 1.019 40 S HN 0.202 nan 8.310 nan 0.000 0.481 41 N N 3.928 122.644 118.700 0.026 0.000 2.184 41 N HA -0.142 4.593 4.740 -0.007 0.000 0.190 41 N C -0.143 175.379 175.510 0.021 0.000 1.011 41 N CA 1.308 54.377 53.050 0.032 0.000 0.867 41 N CB -0.202 38.303 38.487 0.030 0.000 0.993 41 N HN 0.565 nan 8.380 nan 0.000 0.433 42 K N 0.821 121.230 120.400 0.014 0.000 2.842 42 K HA 0.151 4.467 4.320 -0.007 0.000 0.176 42 K C -1.151 175.455 176.600 0.010 0.000 1.080 42 K CA -0.397 55.897 56.287 0.011 0.000 0.954 42 K CB 1.056 33.561 32.500 0.010 0.000 1.203 42 K HN -0.009 nan 8.250 nan 0.000 0.611 43 D N 1.556 121.962 120.400 0.010 0.000 2.345 43 D HA 0.100 4.735 4.640 -0.007 0.000 0.247 43 D C -1.825 174.481 176.300 0.010 0.000 1.108 43 D CA -1.893 52.113 54.000 0.010 0.000 0.894 43 D CB 1.539 42.344 40.800 0.008 0.000 1.203 43 D HN 0.085 nan 8.370 nan 0.000 0.430 44 P HA 0.179 nan 4.420 nan 0.000 0.256 44 P C 0.189 177.495 177.300 0.012 0.000 1.335 44 P CA 0.361 63.468 63.100 0.011 0.000 0.808 44 P CB 0.233 31.940 31.700 0.013 0.000 1.305 45 R N -1.221 119.286 120.500 0.011 0.000 2.509 45 R HA 0.270 4.605 4.340 -0.007 0.000 0.297 45 R C 0.196 176.499 176.300 0.004 0.000 0.951 45 R CA -0.264 55.842 56.100 0.010 0.000 1.103 45 R CB 0.356 30.664 30.300 0.014 0.000 1.283 45 R HN 0.158 nan 8.270 nan 0.000 0.534 46 L N 3.091 124.316 121.223 0.003 0.000 2.325 46 L HA 0.165 4.501 4.340 -0.007 0.000 0.284 46 L C -0.257 176.613 176.870 -0.000 0.000 1.089 46 L CA -0.575 54.265 54.840 -0.000 0.000 0.836 46 L CB 0.071 42.131 42.059 0.002 0.000 1.184 46 L HN 0.078 nan 8.230 nan 0.000 0.444 47 N N 2.678 121.376 118.700 -0.003 0.000 1.960 47 N HA -0.159 4.577 4.740 -0.007 0.000 0.299 47 N C 0.242 175.752 175.510 -0.001 0.000 1.267 47 N CA 0.530 53.578 53.050 -0.003 0.000 0.802 47 N CB 0.156 38.639 38.487 -0.007 0.000 1.031 47 N HN 0.474 nan 8.380 nan 0.000 0.490 48 E N 0.546 120.746 120.200 0.000 0.000 2.481 48 E HA 0.187 4.532 4.350 -0.007 0.000 0.263 48 E C 1.068 177.669 176.600 0.001 0.000 0.992 48 E CA 1.345 57.746 56.400 0.001 0.000 0.938 48 E CB -0.028 29.673 29.700 0.001 0.000 0.933 48 E HN 0.685 nan 8.360 nan 0.000 0.453 49 G N 2.003 110.805 108.800 0.003 0.000 2.198 49 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.257 49 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.257 49 G C -0.212 174.691 174.900 0.004 0.000 1.042 49 G CA 0.187 45.290 45.100 0.004 0.000 0.791 49 G HN 0.399 nan 8.290 nan 0.000 0.502 50 V N -0.001 119.915 119.914 0.004 0.000 2.513 50 V HA 0.596 4.711 4.120 -0.007 0.000 0.299 50 V C 0.441 176.542 176.094 0.011 0.000 1.035 50 V CA -0.667 61.636 62.300 0.004 0.000 0.889 50 V CB 2.125 33.948 31.823 -0.001 0.000 0.988 50 V HN 0.278 nan 8.190 nan 0.000 0.440 51 V N 6.359 126.282 119.914 0.016 0.000 2.235 51 V HA 0.167 4.282 4.120 -0.007 0.000 0.266 51 V C 1.044 177.157 176.094 0.032 0.000 1.055 51 V CA -0.216 62.101 62.300 0.029 0.000 0.844 51 V CB 0.527 32.373 31.823 0.038 0.000 1.097 51 V HN 0.773 nan 8.190 nan 0.000 0.453 52 L N 2.885 124.121 121.223 0.021 0.000 2.169 52 L HA -0.334 4.002 4.340 -0.007 0.000 0.244 52 L C 2.226 179.105 176.870 0.015 0.000 1.122 52 L CA 2.616 57.461 54.840 0.008 0.000 0.848 52 L CB -0.492 41.583 42.059 0.026 0.000 0.953 52 L HN 0.614 nan 8.230 nan 0.000 0.447 53 D N -1.078 119.376 120.400 0.089 0.000 2.244 53 D HA -0.204 4.432 4.640 -0.007 0.000 0.197 53 D C 1.986 178.395 176.300 0.182 0.000 1.006 53 D CA 1.442 55.545 54.000 0.172 0.000 0.888 53 D CB -0.039 40.919 40.800 0.264 0.000 0.912 53 D HN 0.553 nan 8.370 nan 0.000 0.452 54 E N 0.208 120.471 120.200 0.105 0.000 2.004 54 E HA -0.074 4.272 4.350 -0.007 0.000 0.193 54 E C 2.612 179.244 176.600 0.054 0.000 0.985 54 E CA 0.343 56.798 56.400 0.091 0.000 0.832 54 E CB -0.757 28.974 29.700 0.051 0.000 0.787 54 E HN 0.107 nan 8.360 nan 0.000 0.466 55 V N 2.255 122.170 119.914 0.001 0.000 2.277 55 V HA -0.287 3.828 4.120 -0.007 0.000 0.253 55 V C 2.560 178.593 176.094 -0.101 0.000 1.067 55 V CA 1.865 64.142 62.300 -0.039 0.000 1.047 55 V CB -0.698 31.098 31.823 -0.046 0.000 0.649 55 V HN 0.249 nan 8.190 nan 0.000 0.447 56 I N -1.356 119.105 120.570 -0.182 0.000 2.530 56 I HA -0.239 3.926 4.170 -0.007 0.000 0.257 56 I C 1.765 177.539 176.117 -0.572 0.000 1.179 56 I CA 1.817 62.873 61.300 -0.407 0.000 1.440 56 I CB -0.187 37.453 38.000 -0.599 0.000 1.087 56 I HN 0.278 nan 8.210 nan 0.000 0.440 57 F N -0.883 118.982 119.950 -0.142 0.000 2.682 57 F HA 0.069 4.594 4.527 -0.004 0.000 0.308 57 F C 2.149 177.878 175.800 -0.119 0.000 1.093 57 F CA -0.128 57.795 58.000 -0.129 0.000 1.244 57 F CB 0.159 39.120 39.000 -0.064 0.000 1.052 57 F HN -0.044 nan 8.300 nan 0.000 0.573 58 S N 0.475 116.184 115.700 0.014 0.000 2.803 58 S HA -0.111 4.354 4.470 -0.007 0.000 0.226 58 S C 1.479 176.039 174.600 -0.067 0.000 0.962 58 S CA 0.261 58.458 58.200 -0.005 0.000 0.968 58 S CB -0.810 62.381 63.200 -0.016 0.000 0.786 58 S HN 0.634 nan 8.310 nan 0.000 0.527 59 K N -0.222 120.075 120.400 -0.173 0.000 2.334 59 K HA 0.110 4.426 4.320 -0.007 0.000 0.195 59 K C 0.020 176.469 176.600 -0.252 0.000 1.045 59 K CA -0.024 56.116 56.287 -0.246 0.000 1.004 59 K CB -0.212 32.083 32.500 -0.343 0.000 0.837 59 K HN 0.402 nan 8.250 nan 0.000 0.510 60 H N 2.108 121.193 119.070 0.025 0.000 2.982 60 H HA 0.155 4.706 4.556 -0.008 0.000 0.261 60 H C -0.283 175.049 175.328 0.006 0.000 1.603 60 H CA -0.053 56.004 56.048 0.015 0.000 1.398 60 H CB 0.948 30.725 29.762 0.024 0.000 1.693 60 H HN 0.012 nan 8.280 nan 0.000 0.535 61 K N 1.699 122.146 120.400 0.077 0.000 2.699 61 K HA 0.277 4.593 4.320 -0.007 0.000 0.210 61 K C 0.097 176.718 176.600 0.034 0.000 1.076 61 K CA -0.487 55.825 56.287 0.043 0.000 1.109 61 K CB -0.032 32.477 32.500 0.016 0.000 0.862 61 K HN 0.848 nan 8.250 nan 0.000 0.470 62 G N 0.527 109.356 108.800 0.047 0.000 2.340 62 G HA2 0.074 4.030 3.960 -0.007 0.000 0.527 62 G HA3 0.074 4.030 3.960 -0.007 0.000 0.527 62 G C -2.042 172.869 174.900 0.018 0.000 1.381 62 G CA -0.640 44.473 45.100 0.022 0.000 1.001 62 G HN 0.131 nan 8.290 nan 0.000 0.626 63 D N 0.253 120.651 120.400 -0.003 0.000 2.346 63 D HA 0.511 5.146 4.640 -0.007 0.000 0.255 63 D C 0.577 176.858 176.300 -0.032 0.000 1.276 63 D CA -0.137 53.854 54.000 -0.015 0.000 0.941 63 D CB 0.691 41.480 40.800 -0.017 0.000 1.199 63 D HN 0.435 nan 8.370 nan 0.000 0.537 64 T N 3.998 118.527 114.554 -0.043 0.000 2.905 64 T HA 0.048 4.393 4.350 -0.007 0.000 0.299 64 T C 0.308 174.968 174.700 -0.067 0.000 1.024 64 T CA 0.143 62.211 62.100 -0.054 0.000 1.151 64 T CB 0.436 69.262 68.868 -0.071 0.000 0.987 64 T HN 0.097 nan 8.240 nan 0.000 0.535 65 K N 3.791 124.159 120.400 -0.053 0.000 2.159 65 K HA 0.497 4.813 4.320 -0.007 0.000 0.266 65 K C -0.108 176.460 176.600 -0.053 0.000 0.975 65 K CA -0.385 55.870 56.287 -0.053 0.000 0.865 65 K CB 1.671 34.151 32.500 -0.034 0.000 1.087 65 K HN 0.577 nan 8.250 nan 0.000 0.446 66 M N 0.965 120.526 119.600 -0.063 0.000 2.472 66 M HA 0.214 4.689 4.480 -0.007 0.000 0.331 66 M C 0.479 176.771 176.300 -0.013 0.000 1.170 66 M CA -0.707 54.566 55.300 -0.046 0.000 1.009 66 M CB 1.876 34.422 32.600 -0.091 0.000 1.672 66 M HN 0.661 nan 8.290 nan 0.000 0.453 67 S N 1.384 117.092 115.700 0.012 0.000 2.589 67 S HA 0.321 4.787 4.470 -0.007 0.000 0.265 67 S C 1.139 175.756 174.600 0.028 0.000 1.342 67 S CA -0.194 58.017 58.200 0.020 0.000 1.005 67 S CB 0.965 64.181 63.200 0.027 0.000 0.909 67 S HN 0.792 nan 8.310 nan 0.000 0.555 68 A N 1.263 124.098 122.820 0.025 0.000 1.917 68 A HA -0.128 4.188 4.320 -0.007 0.000 0.219 68 A C 2.078 179.690 177.584 0.047 0.000 1.182 68 A CA 1.991 54.048 52.037 0.032 0.000 0.633 68 A CB -1.214 17.802 19.000 0.025 0.000 0.819 68 A HN 0.936 nan 8.150 nan 0.000 0.448 69 E N 0.146 120.371 120.200 0.042 0.000 2.007 69 E HA -0.162 4.184 4.350 -0.007 0.000 0.194 69 E C 1.749 178.397 176.600 0.080 0.000 0.999 69 E CA 1.454 57.882 56.400 0.046 0.000 0.811 69 E CB -0.211 29.504 29.700 0.025 0.000 0.762 69 E HN 0.523 nan 8.360 nan 0.000 0.450 70 D N 0.271 120.733 120.400 0.102 0.000 2.133 70 D HA -0.175 4.461 4.640 -0.007 0.000 0.195 70 D C 1.789 178.252 176.300 0.271 0.000 0.997 70 D CA 1.154 55.280 54.000 0.210 0.000 0.840 70 D CB -0.126 40.804 40.800 0.217 0.000 0.947 70 D HN 0.045 nan 8.370 nan 0.000 0.452 71 K N 0.403 120.892 120.400 0.147 0.000 2.057 71 K HA -0.058 4.257 4.320 -0.007 0.000 0.207 71 K C 2.078 178.792 176.600 0.191 0.000 1.049 71 K CA 1.211 57.579 56.287 0.136 0.000 0.931 71 K CB -0.097 32.439 32.500 0.059 0.000 0.714 71 K HN 0.042 nan 8.250 nan 0.000 0.440 72 A N 0.835 123.739 122.820 0.140 0.000 1.898 72 A HA -0.140 4.175 4.320 -0.007 0.000 0.216 72 A C 2.041 179.710 177.584 0.140 0.000 1.181 72 A CA 1.236 53.345 52.037 0.119 0.000 0.620 72 A CB -0.529 18.515 19.000 0.074 0.000 0.819 72 A HN 0.289 nan 8.150 nan 0.000 0.442 73 L N -1.541 119.776 121.223 0.157 0.000 2.046 73 L HA -0.056 4.279 4.340 -0.007 0.000 0.208 73 L C 2.155 179.184 176.870 0.265 0.000 1.077 73 L CA 2.222 57.144 54.840 0.136 0.000 0.747 73 L CB -0.807 41.266 42.059 0.024 0.000 0.896 73 L HN 0.399 nan 8.230 nan 0.000 0.432 74 F N 0.345 120.468 119.950 0.288 0.000 2.171 74 F HA -0.190 4.333 4.527 -0.006 0.000 0.300 74 F C 2.740 178.619 175.800 0.132 0.000 1.090 74 F CA 1.866 60.020 58.000 0.256 0.000 1.293 74 F CB -0.210 38.830 39.000 0.068 0.000 1.013 74 F HN 0.095 nan 8.300 nan 0.000 0.486 75 R N 0.348 121.010 120.500 0.270 0.000 2.075 75 R HA -0.127 4.208 4.340 -0.007 0.000 0.232 75 R C 2.445 178.786 176.300 0.068 0.000 1.126 75 R CA 1.291 57.484 56.100 0.157 0.000 0.963 75 R CB -0.228 30.170 30.300 0.163 0.000 0.858 75 R HN 0.237 nan 8.270 nan 0.000 0.435 76 R N -0.226 120.315 120.500 0.068 0.000 2.083 76 R HA -0.168 4.168 4.340 -0.007 0.000 0.237 76 R C 2.446 178.755 176.300 0.015 0.000 1.137 76 R CA 1.854 57.980 56.100 0.043 0.000 0.951 76 R CB -0.555 29.769 30.300 0.040 0.000 0.851 76 R HN 0.352 nan 8.270 nan 0.000 0.434 77 C N -0.121 119.165 119.300 -0.024 0.000 2.429 77 C HA -0.055 4.401 4.460 -0.007 0.000 0.277 77 C C 2.918 177.855 174.990 -0.088 0.000 1.262 77 C CA 0.745 59.727 59.018 -0.060 0.000 1.733 77 C CB -0.965 26.715 27.740 -0.100 0.000 2.010 77 C HN 0.589 nan 8.230 nan 0.000 0.483 78 A N 0.280 122.983 122.820 -0.195 0.000 1.968 78 A HA 0.188 4.503 4.320 -0.007 0.000 0.217 78 A C 2.311 179.912 177.584 0.028 0.000 1.169 78 A CA 1.774 53.735 52.037 -0.126 0.000 0.638 78 A CB -0.673 18.212 19.000 -0.190 0.000 0.812 78 A HN 0.552 nan 8.150 nan 0.000 0.446 79 A N -0.098 122.749 122.820 0.045 0.000 1.929 79 A HA -0.086 4.229 4.320 -0.007 0.000 0.216 79 A C 1.728 179.365 177.584 0.088 0.000 1.176 79 A CA 1.663 53.760 52.037 0.100 0.000 0.628 79 A CB -0.409 18.654 19.000 0.105 0.000 0.816 79 A HN 0.408 nan 8.150 nan 0.000 0.444 80 D N -1.545 118.896 120.400 0.067 0.000 2.117 80 D HA -0.137 4.498 4.640 -0.007 0.000 0.198 80 D C 1.647 177.988 176.300 0.068 0.000 0.982 80 D CA 1.389 55.427 54.000 0.064 0.000 0.828 80 D CB -0.413 40.422 40.800 0.059 0.000 0.967 80 D HN 0.565 nan 8.370 nan 0.000 0.464 81 Y N 1.423 121.696 120.300 -0.045 0.000 2.242 81 Y HA -0.074 4.472 4.550 -0.007 0.000 0.291 81 Y C 2.149 177.981 175.900 -0.114 0.000 1.137 81 Y CA 1.338 59.395 58.100 -0.071 0.000 1.181 81 Y CB -0.304 38.108 38.460 -0.080 0.000 0.989 81 Y HN -0.061 nan 8.280 nan 0.000 0.527 82 A N -1.142 121.565 122.820 -0.189 0.000 1.969 82 A HA -0.155 4.161 4.320 -0.007 0.000 0.218 82 A C 2.487 179.902 177.584 -0.282 0.000 1.169 82 A CA 1.671 53.510 52.037 -0.330 0.000 0.635 82 A CB -1.247 17.677 19.000 -0.126 0.000 0.810 82 A HN 0.489 nan 8.150 nan 0.000 0.445 83 S N -0.217 115.426 115.700 -0.094 0.000 2.368 83 S HA -0.215 4.250 4.470 -0.007 0.000 0.225 83 S C 2.252 176.790 174.600 -0.104 0.000 1.030 83 S CA 1.784 59.977 58.200 -0.013 0.000 0.999 83 S CB -0.317 62.917 63.200 0.058 0.000 0.844 83 S HN 0.613 nan 8.310 nan 0.000 0.459 84 R N 0.824 121.215 120.500 -0.180 0.000 2.066 84 R HA 0.088 4.424 4.340 -0.007 0.000 0.232 84 R C 2.120 178.253 176.300 -0.279 0.000 1.131 84 R CA 1.673 57.661 56.100 -0.188 0.000 0.955 84 R CB -1.386 28.816 30.300 -0.164 0.000 0.851 84 R HN 0.442 nan 8.270 nan 0.000 0.432 85 L N 0.479 121.392 121.223 -0.517 0.000 1.955 85 L HA -0.160 4.176 4.340 -0.007 0.000 0.213 85 L C 1.951 178.585 176.870 -0.393 0.000 1.072 85 L CA 2.369 56.867 54.840 -0.568 0.000 0.755 85 L CB -1.062 40.452 42.059 -0.909 0.000 0.888 85 L HN 0.434 nan 8.230 nan 0.000 0.432 86 H N -1.905 117.000 119.070 -0.275 0.000 2.421 86 H HA -0.098 4.453 4.556 -0.007 0.000 0.298 86 H C 2.447 177.710 175.328 -0.108 0.000 1.087 86 H CA 1.219 57.145 56.048 -0.204 0.000 1.330 86 H CB -0.104 29.413 29.762 -0.407 0.000 1.388 86 H HN 0.422 nan 8.280 nan 0.000 0.526 87 S N -0.049 115.647 115.700 -0.006 0.000 2.382 87 S HA -0.135 4.331 4.470 -0.007 0.000 0.228 87 S C 2.130 176.719 174.600 -0.017 0.000 1.027 87 S CA 1.218 59.419 58.200 0.002 0.000 0.991 87 S CB -0.280 62.912 63.200 -0.013 0.000 0.823 87 S HN 0.218 nan 8.310 nan 0.000 0.469 88 V N 1.489 121.370 119.914 -0.055 0.000 2.446 88 V HA 0.061 4.176 4.120 -0.007 0.000 0.244 88 V C 2.258 178.330 176.094 -0.036 0.000 1.039 88 V CA 1.236 63.505 62.300 -0.051 0.000 1.045 88 V CB -0.493 31.284 31.823 -0.077 0.000 0.681 88 V HN 0.449 nan 8.190 nan 0.000 0.459 89 L N -0.347 120.853 121.223 -0.039 0.000 2.209 89 L HA 0.390 4.726 4.340 -0.007 0.000 0.207 89 L C 1.256 178.138 176.870 0.020 0.000 1.094 89 L CA 1.028 55.858 54.840 -0.018 0.000 0.790 89 L CB -0.658 41.391 42.059 -0.015 0.000 0.932 89 L HN 0.574 nan 8.230 nan 0.000 0.447 90 G N 0.161 108.987 108.800 0.043 0.000 2.483 90 G HA2 -0.207 3.749 3.960 -0.007 0.000 0.521 90 G HA3 -0.207 3.749 3.960 -0.007 0.000 0.521 90 G C 0.213 175.155 174.900 0.071 0.000 1.278 90 G CA -0.133 44.995 45.100 0.047 0.000 0.965 90 G HN 0.110 nan 8.290 nan 0.000 0.504 91 T N -2.697 111.875 114.554 0.030 0.000 3.145 91 T HA 0.635 4.981 4.350 -0.007 0.000 0.281 91 T C 1.134 175.794 174.700 -0.067 0.000 1.003 91 T CA 1.353 63.444 62.100 -0.015 0.000 0.901 91 T CB 0.752 69.629 68.868 0.014 0.000 1.112 91 T HN 2.187 nan 8.240 nan 0.000 0.535 92 A N 2.123 124.922 122.820 -0.036 0.000 2.993 92 A HA 0.307 4.623 4.320 -0.007 0.000 0.281 92 A C 0.924 178.463 177.584 -0.074 0.000 1.847 92 A CA -0.340 51.671 52.037 -0.044 0.000 1.470 92 A CB -0.747 18.244 19.000 -0.015 0.000 1.028 92 A HN 0.442 nan 8.150 nan 0.000 0.604 93 N N 0.939 119.535 118.700 -0.173 0.000 2.177 93 N HA 0.186 4.922 4.740 -0.007 0.000 0.218 93 N C 0.638 176.033 175.510 -0.191 0.000 1.182 93 N CA 0.526 53.398 53.050 -0.296 0.000 0.882 93 N CB 0.566 38.497 38.487 -0.927 0.000 1.052 93 N HN 0.672 nan 8.380 nan 0.000 0.519 94 A N 2.233 124.998 122.820 -0.093 0.000 2.639 94 A HA 0.058 4.374 4.320 -0.007 0.000 0.229 94 A C -2.092 175.500 177.584 0.013 0.000 1.062 94 A CA -0.043 51.981 52.037 -0.022 0.000 0.761 94 A CB -0.512 18.483 19.000 -0.009 0.000 0.988 94 A HN 0.010 nan 8.150 nan 0.000 0.510 95 P HA 0.204 nan 4.420 nan 0.000 0.269 95 P C -0.536 176.765 177.300 0.001 0.000 1.209 95 P CA -0.211 62.895 63.100 0.011 0.000 0.776 95 P CB 0.276 31.972 31.700 -0.007 0.000 0.876 96 L N 1.942 123.157 121.223 -0.013 0.000 2.417 96 L HA 0.175 4.511 4.340 -0.007 0.000 0.268 96 L C 1.111 177.977 176.870 -0.007 0.000 1.158 96 L CA 0.369 55.209 54.840 0.001 0.000 0.819 96 L CB -0.203 41.855 42.059 -0.001 0.000 1.112 96 L HN 0.449 nan 8.230 nan 0.000 0.458 97 S N 2.173 117.889 115.700 0.027 0.000 2.587 97 S HA 0.057 4.522 4.470 -0.007 0.000 0.260 97 S C 1.322 175.944 174.600 0.036 0.000 1.353 97 S CA 0.103 58.327 58.200 0.039 0.000 0.995 97 S CB 0.210 63.456 63.200 0.078 0.000 0.912 97 S HN 0.558 nan 8.310 nan 0.000 0.568 98 I N -0.439 120.154 120.570 0.038 0.000 2.394 98 I HA -0.021 4.144 4.170 -0.007 0.000 0.251 98 I C 1.958 178.090 176.117 0.025 0.000 1.136 98 I CA 1.021 62.329 61.300 0.012 0.000 1.425 98 I CB -1.162 36.838 38.000 -0.000 0.000 1.079 98 I HN 0.792 nan 8.210 nan 0.000 0.425 99 Y N 2.006 122.284 120.300 -0.036 0.000 2.070 99 Y HA -0.270 4.276 4.550 -0.007 0.000 0.280 99 Y C 2.487 178.379 175.900 -0.013 0.000 1.148 99 Y CA 2.566 60.650 58.100 -0.028 0.000 1.125 99 Y CB -0.394 38.054 38.460 -0.020 0.000 0.975 99 Y HN 0.320 nan 8.280 nan 0.000 0.492 100 E N -0.118 120.177 120.200 0.158 0.000 2.085 100 E HA -0.257 4.089 4.350 -0.007 0.000 0.194 100 E C 2.317 178.900 176.600 -0.028 0.000 0.994 100 E CA 1.084 57.522 56.400 0.063 0.000 0.801 100 E CB -0.394 29.364 29.700 0.098 0.000 0.743 100 E HN 0.593 nan 8.360 nan 0.000 0.453 101 A N 0.806 123.611 122.820 -0.025 0.000 1.972 101 A HA -0.160 4.155 4.320 -0.007 0.000 0.219 101 A C 2.116 179.672 177.584 -0.047 0.000 1.169 101 A CA 1.070 53.088 52.037 -0.032 0.000 0.635 101 A CB -0.430 18.545 19.000 -0.042 0.000 0.810 101 A HN 0.146 nan 8.150 nan 0.000 0.446 102 I N -1.119 119.387 120.570 -0.107 0.000 2.339 102 I HA -0.112 4.053 4.170 -0.007 0.000 0.245 102 I C 1.804 177.863 176.117 -0.097 0.000 1.096 102 I CA 0.982 62.212 61.300 -0.116 0.000 1.408 102 I CB -0.106 37.758 38.000 -0.227 0.000 1.092 102 I HN 0.096 nan 8.210 nan 0.000 0.423 103 K N 1.311 121.572 120.400 -0.231 0.000 2.404 103 K HA 0.253 4.569 4.320 -0.007 0.000 0.194 103 K C 0.723 177.271 176.600 -0.087 0.000 1.023 103 K CA 0.550 56.712 56.287 -0.208 0.000 1.094 103 K CB 0.318 32.539 32.500 -0.465 0.000 0.841 103 K HN 0.415 nan 8.250 nan 0.000 0.523 104 G N 1.171 109.942 108.800 -0.049 0.000 2.782 104 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.228 104 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.228 104 G C -0.326 174.586 174.900 0.019 0.000 1.372 104 G CA -0.358 44.746 45.100 0.006 0.000 0.862 104 G HN 0.257 nan 8.290 nan 0.000 0.547 105 V N -4.278 115.661 119.914 0.041 0.000 3.202 105 V HA 0.782 4.897 4.120 -0.007 0.000 0.306 105 V C 0.134 176.259 176.094 0.051 0.000 1.283 105 V CA -0.240 62.088 62.300 0.048 0.000 1.065 105 V CB 1.731 33.583 31.823 0.048 0.000 1.079 105 V HN 1.212 nan 8.190 nan 0.000 0.448 106 D N 1.119 121.547 120.400 0.046 0.000 2.536 106 D HA 0.309 4.945 4.640 -0.007 0.000 0.260 106 D C 1.239 177.573 176.300 0.055 0.000 1.270 106 D CA 2.483 56.510 54.000 0.045 0.000 0.934 106 D CB 0.174 40.995 40.800 0.036 0.000 1.129 106 D HN 1.703 nan 8.370 nan 0.000 0.533 107 G N 2.804 111.649 108.800 0.075 0.000 2.179 107 G HA2 -0.211 3.745 3.960 -0.007 0.000 0.220 107 G HA3 -0.211 3.745 3.960 -0.007 0.000 0.220 107 G C -0.081 174.947 174.900 0.213 0.000 0.990 107 G CA 0.147 45.320 45.100 0.122 0.000 0.646 107 G HN 0.595 nan 8.290 nan 0.000 0.517 108 L N 1.391 122.703 121.223 0.148 0.000 2.491 108 L HA 0.675 5.010 4.340 -0.007 0.000 0.267 108 L C 0.207 177.136 176.870 0.098 0.000 0.971 108 L CA 0.451 55.391 54.840 0.168 0.000 0.857 108 L CB 0.750 42.880 42.059 0.119 0.000 1.226 108 L HN 0.481 nan 8.230 nan 0.000 0.408 109 D N 3.333 123.783 120.400 0.084 0.000 2.390 109 D HA 0.543 5.179 4.640 -0.007 0.000 0.236 109 D C 0.495 176.821 176.300 0.044 0.000 1.189 109 D CA 0.331 54.359 54.000 0.046 0.000 0.887 109 D CB 0.747 41.563 40.800 0.027 0.000 1.198 109 D HN 1.107 nan 8.370 nan 0.000 0.444 110 A N 1.252 124.088 122.820 0.027 0.000 2.445 110 A HA 0.495 4.811 4.320 -0.007 0.000 0.242 110 A C 0.941 178.554 177.584 0.048 0.000 1.075 110 A CA -0.191 51.863 52.037 0.029 0.000 0.777 110 A CB -0.138 18.873 19.000 0.018 0.000 1.013 110 A HN 0.761 nan 8.150 nan 0.000 0.493 111 M N 0.684 120.339 119.600 0.092 0.000 2.228 111 M HA 0.040 4.515 4.480 -0.007 0.000 0.303 111 M C 0.591 176.918 176.300 0.046 0.000 1.099 111 M CA 0.818 56.194 55.300 0.127 0.000 1.171 111 M CB 0.081 32.832 32.600 0.252 0.000 1.412 111 M HN 0.812 nan 8.290 nan 0.000 0.447 112 E N 2.166 122.350 120.200 -0.026 0.000 2.227 112 E HA 0.188 4.533 4.350 -0.007 0.000 0.282 112 E C -1.749 174.547 176.600 -0.507 0.000 1.015 112 E CA -1.864 54.419 56.400 -0.196 0.000 0.823 112 E CB 1.201 30.834 29.700 -0.112 0.000 1.081 112 E HN 0.277 nan 8.360 nan 0.000 0.396 113 P HA 0.041 nan 4.420 nan 0.000 0.226 113 P C -0.091 176.851 177.300 -0.596 0.000 1.161 113 P CA 0.924 63.222 63.100 -1.335 0.000 0.804 113 P CB 0.232 31.367 31.700 -0.943 0.000 0.829 114 D N -0.570 119.639 120.400 -0.319 0.000 2.819 114 D HA 0.285 4.920 4.640 -0.007 0.000 0.326 114 D C 0.513 176.752 176.300 -0.101 0.000 1.408 114 D CA -0.148 53.756 54.000 -0.160 0.000 0.811 114 D CB -0.289 40.438 40.800 -0.120 0.000 1.148 114 D HN 0.183 nan 8.370 nan 0.000 0.457 115 T N -3.363 111.135 114.554 -0.093 0.000 2.897 115 T HA 0.715 5.061 4.350 -0.007 0.000 0.278 115 T C 0.988 175.681 174.700 -0.012 0.000 0.981 115 T CA 0.072 62.137 62.100 -0.058 0.000 0.973 115 T CB 1.471 70.308 68.868 -0.052 0.000 1.092 115 T HN 0.908 nan 8.240 nan 0.000 0.543 116 A N 2.034 124.844 122.820 -0.017 0.000 2.561 116 A HA 0.378 4.693 4.320 -0.007 0.000 0.234 116 A C -1.079 176.585 177.584 0.133 0.000 1.055 116 A CA -0.844 51.228 52.037 0.058 0.000 0.756 116 A CB -0.428 18.593 19.000 0.036 0.000 0.986 116 A HN 0.789 nan 8.150 nan 0.000 0.505 117 P HA 0.247 nan 4.420 nan 0.000 0.252 117 P C 0.846 178.378 177.300 0.385 0.000 1.211 117 P CA 1.122 64.372 63.100 0.249 0.000 0.824 117 P CB 0.324 32.167 31.700 0.240 0.000 1.077 118 G N 0.352 109.363 108.800 0.352 0.000 2.508 118 G HA2 -0.131 3.825 3.960 -0.007 0.000 0.220 118 G HA3 -0.131 3.825 3.960 -0.007 0.000 0.220 118 G C -1.346 173.708 174.900 0.256 0.000 1.287 118 G CA -0.473 44.820 45.100 0.322 0.000 0.916 118 G HN 0.258 nan 8.290 nan 0.000 0.574 119 L N 0.746 122.027 121.223 0.097 0.000 2.371 119 L HA 0.555 4.891 4.340 -0.007 0.000 0.262 119 L C -1.607 174.954 176.870 -0.514 0.000 1.006 119 L CA -1.809 52.947 54.840 -0.139 0.000 0.818 119 L CB 2.648 44.669 42.059 -0.063 0.000 1.354 119 L HN 0.495 nan 8.230 nan 0.000 0.415 120 P HA -0.007 nan 4.420 nan 0.000 0.255 120 P C 0.701 177.827 177.300 -0.290 0.000 1.301 120 P CA 0.297 63.125 63.100 -0.454 0.000 0.817 120 P CB 0.001 31.439 31.700 -0.436 0.000 1.259 121 W N 1.266 122.619 121.300 0.088 0.000 2.363 121 W HA -0.058 4.599 4.660 -0.006 0.000 0.296 121 W C 2.553 179.120 176.519 0.080 0.000 1.212 121 W CA 0.528 57.923 57.345 0.083 0.000 1.260 121 W CB -1.349 28.167 29.460 0.093 0.000 1.131 121 W HN -0.035 nan 8.180 nan 0.000 0.530 122 A N 0.912 123.890 122.820 0.262 0.000 1.917 122 A HA -0.183 4.132 4.320 -0.007 0.000 0.219 122 A C 1.820 179.483 177.584 0.131 0.000 1.182 122 A CA 1.355 53.510 52.037 0.196 0.000 0.633 122 A CB -1.068 18.041 19.000 0.183 0.000 0.819 122 A HN 0.355 nan 8.150 nan 0.000 0.448 123 L N -1.179 120.096 121.223 0.087 0.000 2.711 123 L HA -0.035 4.301 4.340 -0.007 0.000 0.242 123 L C 1.208 178.117 176.870 0.064 0.000 1.153 123 L CA 0.490 55.362 54.840 0.053 0.000 0.898 123 L CB -0.290 41.778 42.059 0.014 0.000 1.044 123 L HN 0.508 nan 8.230 nan 0.000 0.437 124 Q N -1.427 118.434 119.800 0.101 0.000 2.057 124 Q HA 0.233 4.569 4.340 -0.007 0.000 0.216 124 Q C 1.339 177.400 176.000 0.102 0.000 0.788 124 Q CA 0.403 56.267 55.803 0.102 0.000 1.053 124 Q CB 1.519 30.339 28.738 0.136 0.000 1.210 124 Q HN 0.348 nan 8.270 nan 0.000 0.455 125 G N 1.587 110.444 108.800 0.096 0.000 2.435 125 G HA2 -0.365 3.591 3.960 -0.007 0.000 0.245 125 G HA3 -0.365 3.591 3.960 -0.007 0.000 0.245 125 G C 0.264 175.224 174.900 0.100 0.000 1.073 125 G CA 0.312 45.461 45.100 0.081 0.000 0.638 125 G HN 0.263 nan 8.290 nan 0.000 0.521 126 K N 1.279 121.758 120.400 0.131 0.000 2.591 126 K HA 0.220 4.536 4.320 -0.007 0.000 0.280 126 K C 0.943 177.614 176.600 0.119 0.000 0.964 126 K CA 0.763 57.125 56.287 0.125 0.000 1.014 126 K CB 0.215 32.818 32.500 0.172 0.000 0.877 126 K HN 0.565 nan 8.250 nan 0.000 0.502 127 R N 1.734 122.276 120.500 0.069 0.000 2.939 127 R HA 0.316 4.652 4.340 -0.007 0.000 0.254 127 R C 1.146 177.468 176.300 0.037 0.000 1.123 127 R CA -1.049 55.089 56.100 0.064 0.000 1.020 127 R CB 0.686 31.014 30.300 0.047 0.000 1.206 127 R HN 0.491 nan 8.270 nan 0.000 0.491 128 R N 0.369 120.911 120.500 0.071 0.000 2.091 128 R HA -0.135 4.201 4.340 -0.007 0.000 0.238 128 R C 2.106 178.530 176.300 0.206 0.000 1.136 128 R CA 1.975 58.160 56.100 0.140 0.000 0.959 128 R CB -0.668 29.791 30.300 0.265 0.000 0.856 128 R HN 0.860 nan 8.270 nan 0.000 0.437 129 G N 0.501 109.422 108.800 0.201 0.000 2.479 129 G HA2 -0.226 3.730 3.960 -0.007 0.000 0.220 129 G HA3 -0.226 3.730 3.960 -0.007 0.000 0.220 129 G C 1.315 176.256 174.900 0.068 0.000 1.115 129 G CA 0.745 45.959 45.100 0.190 0.000 0.757 129 G HN 0.430 nan 8.290 nan 0.000 0.560 130 A N -0.579 122.252 122.820 0.017 0.000 2.251 130 A HA 0.534 4.850 4.320 -0.007 0.000 0.209 130 A C 2.016 179.544 177.584 -0.094 0.000 1.187 130 A CA 0.348 52.371 52.037 -0.024 0.000 0.823 130 A CB 0.024 19.019 19.000 -0.008 0.000 0.846 130 A HN 0.357 nan 8.150 nan 0.000 0.486 131 L N -1.649 119.488 121.223 -0.143 0.000 2.694 131 L HA 0.441 4.777 4.340 -0.007 0.000 0.228 131 L C 0.055 176.782 176.870 -0.238 0.000 1.048 131 L CA 0.305 54.984 54.840 -0.269 0.000 0.887 131 L CB 0.315 42.094 42.059 -0.467 0.000 1.265 131 L HN 0.144 nan 8.230 nan 0.000 0.492 132 I N -0.379 120.058 120.570 -0.221 0.000 2.689 132 I HA 0.237 4.403 4.170 -0.007 0.000 0.299 132 I C -1.127 174.773 176.117 -0.362 0.000 1.059 132 I CA -0.588 60.477 61.300 -0.392 0.000 1.055 132 I CB 2.607 40.171 38.000 -0.727 0.000 1.243 132 I HN -0.144 nan 8.210 nan 0.000 0.425 133 D N 4.546 124.733 120.400 -0.355 0.000 2.473 133 D HA 0.254 4.889 4.640 -0.007 0.000 0.226 133 D C 0.221 176.375 176.300 -0.243 0.000 1.089 133 D CA -0.278 53.609 54.000 -0.189 0.000 0.883 133 D CB 0.547 41.294 40.800 -0.087 0.000 1.029 133 D HN 0.275 nan 8.370 nan 0.000 0.517 134 F N 1.441 121.364 119.950 -0.044 0.000 2.661 134 F HA 0.008 4.531 4.527 -0.008 0.000 0.298 134 F C 2.141 177.911 175.800 -0.050 0.000 1.137 134 F CA 0.044 58.009 58.000 -0.059 0.000 1.454 134 F CB 0.219 39.187 39.000 -0.053 0.000 1.103 134 F HN 0.281 nan 8.300 nan 0.000 0.577 135 E N 0.692 120.965 120.200 0.121 0.000 1.996 135 E HA -0.165 4.181 4.350 -0.007 0.000 0.197 135 E C 1.592 178.234 176.600 0.069 0.000 1.002 135 E CA 1.254 57.703 56.400 0.081 0.000 0.840 135 E CB -0.665 29.075 29.700 0.065 0.000 0.786 135 E HN 0.259 nan 8.360 nan 0.000 0.469 136 N N -0.590 118.151 118.700 0.069 0.000 2.412 136 N HA 0.061 4.796 4.740 -0.007 0.000 0.184 136 N C 0.332 175.954 175.510 0.185 0.000 1.101 136 N CA 0.876 54.015 53.050 0.149 0.000 0.881 136 N CB 0.665 39.217 38.487 0.108 0.000 0.969 136 N HN 0.321 nan 8.380 nan 0.000 0.459 137 G N 1.062 109.846 108.800 -0.028 0.000 2.298 137 G HA2 -0.257 3.698 3.960 -0.007 0.000 0.287 137 G HA3 -0.257 3.698 3.960 -0.007 0.000 0.287 137 G C 0.088 174.974 174.900 -0.024 0.000 1.075 137 G CA 0.807 45.820 45.100 -0.145 0.000 0.960 137 G HN 0.484 nan 8.290 nan 0.000 0.502 138 T N -3.324 111.193 114.554 -0.060 0.000 2.930 138 T HA 0.863 5.209 4.350 -0.007 0.000 0.290 138 T C 0.118 174.740 174.700 -0.131 0.000 1.052 138 T CA -0.339 61.729 62.100 -0.054 0.000 1.017 138 T CB 2.778 71.635 68.868 -0.018 0.000 1.137 138 T HN 1.667 nan 8.240 nan 0.000 0.511 139 V N -1.186 118.663 119.914 -0.108 0.000 2.715 139 V HA 0.954 5.070 4.120 -0.007 0.000 0.310 139 V C 0.575 176.606 176.094 -0.105 0.000 1.054 139 V CA -0.726 61.491 62.300 -0.139 0.000 0.928 139 V CB 1.100 32.846 31.823 -0.128 0.000 1.007 139 V HN 1.298 nan 8.190 nan 0.000 0.437 140 G N 2.229 110.954 108.800 -0.126 0.000 2.599 140 G HA2 0.487 4.443 3.960 -0.007 0.000 0.264 140 G HA3 0.487 4.443 3.960 -0.007 0.000 0.264 140 G C -1.745 173.110 174.900 -0.074 0.000 1.200 140 G CA -1.029 44.013 45.100 -0.096 0.000 0.896 140 G HN 0.646 nan 8.290 nan 0.000 0.536 141 P HA -0.109 nan 4.420 nan 0.000 0.215 141 P C 1.475 178.787 177.300 0.020 0.000 1.157 141 P CA 1.359 64.456 63.100 -0.006 0.000 0.874 141 P CB 0.235 31.940 31.700 0.008 0.000 0.790 142 E N -0.710 119.503 120.200 0.023 0.000 2.058 142 E HA -0.134 4.211 4.350 -0.007 0.000 0.194 142 E C 2.016 178.685 176.600 0.114 0.000 0.997 142 E CA 1.076 57.552 56.400 0.127 0.000 0.801 142 E CB -1.496 28.307 29.700 0.172 0.000 0.746 142 E HN 0.060 nan 8.360 nan 0.000 0.450 143 V N 1.180 121.076 119.914 -0.031 0.000 2.427 143 V HA -0.239 3.877 4.120 -0.007 0.000 0.248 143 V C 1.948 178.038 176.094 -0.007 0.000 1.051 143 V CA 1.878 64.162 62.300 -0.027 0.000 1.048 143 V CB -0.587 31.159 31.823 -0.128 0.000 0.666 143 V HN 0.250 nan 8.190 nan 0.000 0.456 144 E N 0.770 120.961 120.200 -0.015 0.000 2.086 144 E HA -0.283 4.062 4.350 -0.007 0.000 0.200 144 E C 2.332 178.940 176.600 0.013 0.000 1.012 144 E CA 1.642 58.039 56.400 -0.005 0.000 0.812 144 E CB -0.415 29.283 29.700 -0.004 0.000 0.743 144 E HN 0.618 nan 8.360 nan 0.000 0.453 145 A N 1.511 124.356 122.820 0.043 0.000 1.858 145 A HA -0.122 4.194 4.320 -0.007 0.000 0.216 145 A C 2.459 180.082 177.584 0.065 0.000 1.190 145 A CA 1.836 53.910 52.037 0.061 0.000 0.617 145 A CB -0.943 18.115 19.000 0.097 0.000 0.827 145 A HN 0.304 nan 8.150 nan 0.000 0.443 146 A N -0.221 122.662 122.820 0.105 0.000 1.892 146 A HA -0.154 4.161 4.320 -0.007 0.000 0.218 146 A C 2.212 179.742 177.584 -0.090 0.000 1.188 146 A CA 1.763 53.862 52.037 0.103 0.000 0.631 146 A CB -0.790 18.299 19.000 0.148 0.000 0.822 146 A HN 0.498 nan 8.150 nan 0.000 0.447 147 L N -0.544 120.610 121.223 -0.115 0.000 1.989 147 L HA -0.254 4.082 4.340 -0.007 0.000 0.211 147 L C 2.619 179.380 176.870 -0.182 0.000 1.071 147 L CA 1.964 56.690 54.840 -0.189 0.000 0.749 147 L CB -0.507 41.520 42.059 -0.055 0.000 0.890 147 L HN 0.366 nan 8.230 nan 0.000 0.431 148 K N 0.072 120.425 120.400 -0.079 0.000 2.152 148 K HA -0.163 4.152 4.320 -0.007 0.000 0.206 148 K C 2.088 178.639 176.600 -0.080 0.000 1.048 148 K CA 1.199 57.450 56.287 -0.060 0.000 0.933 148 K CB -0.320 32.168 32.500 -0.020 0.000 0.721 148 K HN 0.324 nan 8.250 nan 0.000 0.447 149 L N 0.490 121.681 121.223 -0.054 0.000 2.056 149 L HA -0.147 4.188 4.340 -0.007 0.000 0.207 149 L C 2.611 179.413 176.870 -0.112 0.000 1.078 149 L CA 1.160 55.988 54.840 -0.020 0.000 0.749 149 L CB -0.379 41.751 42.059 0.118 0.000 0.901 149 L HN 0.186 nan 8.230 nan 0.000 0.433 150 M N -0.847 118.607 119.600 -0.245 0.000 2.099 150 M HA -0.158 4.318 4.480 -0.007 0.000 0.262 150 M C 2.144 178.117 176.300 -0.545 0.000 1.067 150 M CA 1.428 56.449 55.300 -0.465 0.000 1.124 150 M CB -0.436 31.574 32.600 -0.983 0.000 1.353 150 M HN 0.153 nan 8.290 nan 0.000 0.410 151 E N 0.632 120.594 120.200 -0.397 0.000 2.267 151 E HA -0.142 4.204 4.350 -0.007 0.000 0.197 151 E C 1.022 177.507 176.600 -0.192 0.000 0.998 151 E CA 1.057 57.358 56.400 -0.166 0.000 0.830 151 E CB -0.294 29.381 29.700 -0.040 0.000 0.751 151 E HN 0.482 nan 8.360 nan 0.000 0.491 152 K N 0.757 121.013 120.400 -0.241 0.000 2.675 152 K HA 0.142 4.457 4.320 -0.007 0.000 0.213 152 K C -0.547 175.843 176.600 -0.350 0.000 1.074 152 K CA -0.296 55.859 56.287 -0.220 0.000 1.172 152 K CB 0.173 32.599 32.500 -0.123 0.000 0.927 152 K HN -0.036 nan 8.250 nan 0.000 0.471 153 R N 1.350 121.426 120.500 -0.706 0.000 2.137 153 R HA -0.223 4.113 4.340 -0.007 0.000 0.219 153 R C -0.333 175.750 176.300 -0.362 0.000 0.736 153 R CA 0.773 56.157 56.100 -1.194 0.000 0.550 153 R CB -0.936 28.522 30.300 -1.403 0.000 1.568 153 R HN 0.444 nan 8.270 nan 0.000 0.549 154 E N -0.074 120.076 120.200 -0.085 0.000 2.722 154 E HA -0.020 4.325 4.350 -0.007 0.000 0.179 154 E C -1.107 175.622 176.600 0.216 0.000 0.918 154 E CA -0.256 56.195 56.400 0.086 0.000 1.334 154 E CB 0.495 30.202 29.700 0.012 0.000 1.064 154 E HN 0.429 nan 8.360 nan 0.000 0.513 155 Y N 1.808 122.254 120.300 0.242 0.000 2.328 155 Y HA 0.548 5.095 4.550 -0.006 0.000 0.337 155 Y C -0.338 175.748 175.900 0.310 0.000 1.008 155 Y CA -0.318 57.932 58.100 0.251 0.000 1.129 155 Y CB 0.514 39.118 38.460 0.240 0.000 1.185 155 Y HN -0.121 nan 8.280 nan 0.000 0.476 156 K N 5.937 126.111 120.400 -0.377 0.000 2.208 156 K HA 0.846 5.162 4.320 -0.007 0.000 0.247 156 K C -1.744 174.505 176.600 -0.584 0.000 0.953 156 K CA -0.012 56.048 56.287 -0.378 0.000 0.837 156 K CB 1.401 33.753 32.500 -0.247 0.000 1.131 156 K HN 0.849 nan 8.250 nan 0.000 0.431 157 F N -2.109 117.575 119.950 -0.443 0.000 2.831 157 F HA 0.836 5.360 4.527 -0.006 0.000 0.318 157 F C -0.476 175.199 175.800 -0.209 0.000 1.174 157 F CA -1.266 56.539 58.000 -0.324 0.000 0.918 157 F CB 1.034 39.940 39.000 -0.157 0.000 1.364 157 F HN 0.748 nan 8.300 nan 0.000 0.475 158 A N 0.292 123.132 122.820 0.033 0.000 2.475 158 A HA 0.729 5.044 4.320 -0.007 0.000 0.301 158 A C -1.213 176.434 177.584 0.105 0.000 1.059 158 A CA -0.786 51.205 52.037 -0.077 0.000 0.710 158 A CB 0.948 19.885 19.000 -0.106 0.000 1.288 158 A HN 1.049 nan 8.150 nan 0.000 0.408 159 C N 0.799 120.102 119.300 0.006 0.000 2.534 159 C HA 0.603 5.059 4.460 -0.007 0.000 0.385 159 C C 0.506 175.581 174.990 0.143 0.000 1.264 159 C CA -0.191 58.898 59.018 0.118 0.000 2.342 159 C CB 0.418 28.232 27.740 0.124 0.000 2.564 159 C HN 0.880 nan 8.230 nan 0.000 0.603 160 Q N 0.954 120.862 119.800 0.179 0.000 2.331 160 Q HA 0.385 4.720 4.340 -0.007 0.000 0.267 160 Q C -0.917 175.127 176.000 0.074 0.000 1.006 160 Q CA -0.033 55.825 55.803 0.093 0.000 0.818 160 Q CB 1.156 29.938 28.738 0.073 0.000 1.276 160 Q HN 0.807 nan 8.270 nan 0.000 0.450 161 T N 4.640 119.210 114.554 0.026 0.000 2.771 161 T HA 0.425 4.770 4.350 -0.007 0.000 0.291 161 T C -0.915 173.702 174.700 -0.138 0.000 0.954 161 T CA 0.046 62.195 62.100 0.081 0.000 1.045 161 T CB 0.052 69.059 68.868 0.232 0.000 0.917 161 T HN 0.343 nan 8.240 nan 0.000 0.484 162 F N 1.739 121.783 119.950 0.157 0.000 2.522 162 F HA 0.480 5.003 4.527 -0.006 0.000 0.324 162 F C 0.171 176.019 175.800 0.080 0.000 1.077 162 F CA -1.290 56.789 58.000 0.132 0.000 0.944 162 F CB 1.263 40.326 39.000 0.104 0.000 1.175 162 F HN 0.235 nan 8.300 nan 0.000 0.468 163 L N 3.262 124.645 121.223 0.266 0.000 2.342 163 L HA 0.228 4.564 4.340 -0.007 0.000 0.285 163 L C 0.366 177.307 176.870 0.117 0.000 1.095 163 L CA -0.440 54.480 54.840 0.133 0.000 0.843 163 L CB 0.489 42.617 42.059 0.115 0.000 1.201 163 L HN 0.571 nan 8.230 nan 0.000 0.445 164 K N 2.678 123.120 120.400 0.070 0.000 2.453 164 K HA -0.090 4.225 4.320 -0.007 0.000 0.280 164 K C -0.071 176.543 176.600 0.024 0.000 1.045 164 K CA -0.070 56.244 56.287 0.046 0.000 1.059 164 K CB 0.316 32.830 32.500 0.023 0.000 0.901 164 K HN 0.385 nan 8.250 nan 0.000 0.475 165 D N 5.407 125.820 120.400 0.022 0.000 2.494 165 D HA 0.046 4.682 4.640 -0.007 0.000 0.217 165 D C -0.713 175.575 176.300 -0.019 0.000 1.153 165 D CA -0.157 53.846 54.000 0.005 0.000 0.954 165 D CB 0.205 41.015 40.800 0.016 0.000 1.034 165 D HN 0.611 nan 8.370 nan 0.000 0.518 166 E N 2.289 122.468 120.200 -0.036 0.000 2.456 166 E HA 0.398 4.744 4.350 -0.007 0.000 0.276 166 E C -0.531 176.013 176.600 -0.093 0.000 0.981 166 E CA -0.986 55.382 56.400 -0.053 0.000 0.814 166 E CB 0.935 30.615 29.700 -0.033 0.000 1.382 166 E HN 0.093 nan 8.360 nan 0.000 0.459 167 I N 1.136 121.637 120.570 -0.114 0.000 2.581 167 I HA 0.320 4.486 4.170 -0.007 0.000 0.288 167 I C 0.351 176.456 176.117 -0.020 0.000 1.047 167 I CA -0.312 60.891 61.300 -0.162 0.000 1.374 167 I CB 0.535 38.411 38.000 -0.206 0.000 1.423 167 I HN 0.480 nan 8.210 nan 0.000 0.549 168 R N 4.778 125.299 120.500 0.035 0.000 2.739 168 R HA 0.388 4.724 4.340 -0.007 0.000 0.271 168 R C -2.788 173.580 176.300 0.113 0.000 1.010 168 R CA -1.974 54.193 56.100 0.111 0.000 0.897 168 R CB 1.560 31.868 30.300 0.013 0.000 1.236 168 R HN 0.233 nan 8.270 nan 0.000 0.466 169 P HA -0.012 nan 4.420 nan 0.000 0.261 169 P C 0.840 178.009 177.300 -0.218 0.000 1.183 169 P CA 0.111 62.960 63.100 -0.418 0.000 0.761 169 P CB 0.404 31.898 31.700 -0.344 0.000 0.785 170 M N 2.453 121.923 119.600 -0.218 0.000 2.146 170 M HA -0.242 4.234 4.480 -0.007 0.000 0.256 170 M C 1.728 177.977 176.300 -0.085 0.000 1.075 170 M CA 1.953 57.193 55.300 -0.099 0.000 1.082 170 M CB -1.249 31.307 32.600 -0.072 0.000 1.355 170 M HN 0.534 nan 8.290 nan 0.000 0.402 171 E N 0.146 120.280 120.200 -0.112 0.000 2.110 171 E HA -0.197 4.149 4.350 -0.007 0.000 0.193 171 E C 1.860 178.421 176.600 -0.064 0.000 0.988 171 E CA 1.166 57.519 56.400 -0.079 0.000 0.804 171 E CB 0.165 29.814 29.700 -0.084 0.000 0.745 171 E HN 0.527 nan 8.360 nan 0.000 0.458 172 K N -0.267 120.089 120.400 -0.072 0.000 2.116 172 K HA -0.050 4.265 4.320 -0.007 0.000 0.203 172 K C 2.080 178.652 176.600 -0.046 0.000 1.052 172 K CA 0.825 57.079 56.287 -0.055 0.000 0.952 172 K CB 0.123 32.592 32.500 -0.052 0.000 0.729 172 K HN -0.030 nan 8.250 nan 0.000 0.446 173 V N 1.350 121.236 119.914 -0.046 0.000 2.295 173 V HA -0.225 3.890 4.120 -0.007 0.000 0.246 173 V C 2.046 178.123 176.094 -0.027 0.000 1.049 173 V CA 1.677 63.956 62.300 -0.035 0.000 1.024 173 V CB -0.393 31.411 31.823 -0.030 0.000 0.648 173 V HN 0.220 nan 8.190 nan 0.000 0.447 174 R N -0.278 120.206 120.500 -0.027 0.000 2.328 174 R HA 0.055 4.390 4.340 -0.007 0.000 0.207 174 R C 1.807 178.095 176.300 -0.021 0.000 1.056 174 R CA 0.899 56.987 56.100 -0.019 0.000 1.016 174 R CB -0.217 30.072 30.300 -0.018 0.000 0.872 174 R HN 0.548 nan 8.270 nan 0.000 0.471 175 A N -0.793 122.010 122.820 -0.028 0.000 2.390 175 A HA 0.303 4.619 4.320 -0.007 0.000 0.232 175 A C 1.252 178.819 177.584 -0.028 0.000 1.233 175 A CA 0.441 52.461 52.037 -0.027 0.000 0.907 175 A CB 0.344 19.325 19.000 -0.032 0.000 0.967 175 A HN 0.310 nan 8.150 nan 0.000 0.512 176 G N 0.199 108.981 108.800 -0.030 0.000 2.160 176 G HA2 -0.277 3.678 3.960 -0.007 0.000 0.251 176 G HA3 -0.277 3.678 3.960 -0.007 0.000 0.251 176 G C 0.168 175.037 174.900 -0.052 0.000 1.008 176 G CA 0.540 45.620 45.100 -0.034 0.000 0.724 176 G HN 0.528 nan 8.290 nan 0.000 0.514 177 K N 1.689 122.057 120.400 -0.052 0.000 2.480 177 K HA 0.297 4.613 4.320 -0.007 0.000 0.241 177 K C 0.377 176.937 176.600 -0.067 0.000 1.261 177 K CA 0.062 56.309 56.287 -0.065 0.000 1.193 177 K CB 0.135 32.602 32.500 -0.055 0.000 1.598 177 K HN 0.256 nan 8.250 nan 0.000 0.278 178 T N 1.746 116.253 114.554 -0.078 0.000 2.856 178 T HA 0.216 4.562 4.350 -0.007 0.000 0.292 178 T C 0.405 175.046 174.700 -0.098 0.000 0.980 178 T CA -0.591 61.466 62.100 -0.071 0.000 1.091 178 T CB 0.876 69.708 68.868 -0.059 0.000 0.936 178 T HN 0.311 nan 8.240 nan 0.000 0.503 179 R N 2.201 122.659 120.500 -0.071 0.000 2.500 179 R HA 0.590 4.926 4.340 -0.007 0.000 0.275 179 R C 0.292 176.550 176.300 -0.069 0.000 1.051 179 R CA -0.651 55.404 56.100 -0.076 0.000 1.088 179 R CB 0.825 31.103 30.300 -0.037 0.000 1.063 179 R HN 0.669 nan 8.270 nan 0.000 0.511 180 I N -1.688 118.828 120.570 -0.090 0.000 2.693 180 I HA 0.534 4.699 4.170 -0.007 0.000 0.303 180 I C -0.747 175.391 176.117 0.035 0.000 1.025 180 I CA -1.129 60.138 61.300 -0.055 0.000 1.086 180 I CB 2.116 40.004 38.000 -0.187 0.000 1.268 180 I HN 0.153 nan 8.210 nan 0.000 0.440 181 V N 4.031 124.023 119.914 0.131 0.000 2.417 181 V HA 0.329 4.445 4.120 -0.007 0.000 0.291 181 V C -0.709 175.542 176.094 0.262 0.000 1.024 181 V CA -0.527 61.886 62.300 0.187 0.000 0.861 181 V CB 1.542 33.491 31.823 0.209 0.000 0.985 181 V HN 0.702 nan 8.190 nan 0.000 0.436 182 D N 4.416 124.956 120.400 0.234 0.000 2.396 182 D HA 0.260 4.896 4.640 -0.007 0.000 0.225 182 D C -0.363 176.102 176.300 0.275 0.000 1.121 182 D CA -0.139 54.030 54.000 0.281 0.000 0.853 182 D CB 2.192 43.176 40.800 0.306 0.000 1.043 182 D HN 0.206 nan 8.370 nan 0.000 0.500 183 V N 3.908 124.021 119.914 0.332 0.000 2.385 183 V HA 0.099 4.214 4.120 -0.007 0.000 0.269 183 V C 0.501 176.733 176.094 0.231 0.000 1.043 183 V CA -0.535 61.947 62.300 0.303 0.000 0.906 183 V CB 0.713 32.808 31.823 0.453 0.000 0.995 183 V HN 0.313 nan 8.190 nan 0.000 0.467 184 L N 8.159 129.476 121.223 0.157 0.000 2.468 184 L HA 0.463 4.799 4.340 -0.007 0.000 0.254 184 L C -2.111 174.838 176.870 0.131 0.000 1.171 184 L CA -1.551 53.331 54.840 0.071 0.000 0.809 184 L CB 0.174 42.166 42.059 -0.112 0.000 1.155 184 L HN 0.397 nan 8.230 nan 0.000 0.473 185 P HA -0.027 nan 4.420 nan 0.000 0.268 185 P C 0.758 178.216 177.300 0.263 0.000 1.205 185 P CA 0.007 63.279 63.100 0.286 0.000 0.771 185 P CB 0.660 32.571 31.700 0.352 0.000 0.858 186 V N 3.522 123.619 119.914 0.304 0.000 2.688 186 V HA -0.226 3.890 4.120 -0.007 0.000 0.256 186 V C 1.883 178.056 176.094 0.130 0.000 1.084 186 V CA 2.248 64.659 62.300 0.185 0.000 1.103 186 V CB -0.922 30.980 31.823 0.132 0.000 0.688 186 V HN 0.651 nan 8.190 nan 0.000 0.480 187 E N -1.060 119.237 120.200 0.163 0.000 2.158 187 E HA -0.268 4.078 4.350 -0.007 0.000 0.191 187 E C 2.099 178.696 176.600 -0.006 0.000 0.982 187 E CA 1.408 57.843 56.400 0.059 0.000 0.823 187 E CB -0.871 28.874 29.700 0.074 0.000 0.766 187 E HN 0.807 nan 8.360 nan 0.000 0.468 188 H N 1.412 120.425 119.070 -0.095 0.000 2.357 188 H HA 0.032 4.584 4.556 -0.007 0.000 0.301 188 H C 2.164 177.450 175.328 -0.070 0.000 1.082 188 H CA 1.461 57.403 56.048 -0.176 0.000 1.342 188 H CB 0.067 29.628 29.762 -0.334 0.000 1.389 188 H HN 0.165 nan 8.280 nan 0.000 0.511 189 I N 0.511 121.165 120.570 0.140 0.000 2.179 189 I HA -0.286 3.880 4.170 -0.007 0.000 0.242 189 I C 2.912 179.055 176.117 0.044 0.000 1.088 189 I CA 0.706 62.071 61.300 0.107 0.000 1.357 189 I CB -0.302 37.768 38.000 0.116 0.000 1.051 189 I HN 0.205 nan 8.210 nan 0.000 0.409 190 L N -0.381 120.864 121.223 0.035 0.000 2.013 190 L HA -0.311 4.024 4.340 -0.007 0.000 0.212 190 L C 2.664 179.529 176.870 -0.009 0.000 1.073 190 L CA 1.877 56.722 54.840 0.008 0.000 0.753 190 L CB -0.384 41.673 42.059 -0.004 0.000 0.890 190 L HN 0.269 nan 8.230 nan 0.000 0.432 191 Y N -0.027 120.178 120.300 -0.158 0.000 2.337 191 Y HA -0.193 4.353 4.550 -0.007 0.000 0.293 191 Y C 2.503 178.289 175.900 -0.190 0.000 1.123 191 Y CA 1.831 59.817 58.100 -0.190 0.000 1.201 191 Y CB -0.246 38.063 38.460 -0.253 0.000 1.011 191 Y HN 0.142 nan 8.280 nan 0.000 0.545 192 T N 0.509 114.975 114.554 -0.147 0.000 2.622 192 T HA -0.228 4.118 4.350 -0.007 0.000 0.266 192 T C 1.868 176.489 174.700 -0.131 0.000 1.047 192 T CA 1.985 63.982 62.100 -0.172 0.000 1.159 192 T CB -0.318 68.486 68.868 -0.107 0.000 0.863 192 T HN 0.300 nan 8.240 nan 0.000 0.422 193 R N 0.594 121.056 120.500 -0.064 0.000 2.134 193 R HA -0.135 4.201 4.340 -0.007 0.000 0.248 193 R C 2.638 178.898 176.300 -0.067 0.000 1.143 193 R CA 1.844 57.928 56.100 -0.026 0.000 0.957 193 R CB -0.523 29.778 30.300 0.001 0.000 0.867 193 R HN 0.443 nan 8.270 nan 0.000 0.441 194 M N -0.522 118.982 119.600 -0.160 0.000 2.080 194 M HA -0.187 4.289 4.480 -0.007 0.000 0.260 194 M C 2.248 178.410 176.300 -0.230 0.000 1.068 194 M CA 1.540 56.708 55.300 -0.221 0.000 1.109 194 M CB -0.194 32.185 32.600 -0.367 0.000 1.342 194 M HN 0.134 nan 8.290 nan 0.000 0.405 195 M N -0.185 119.221 119.600 -0.324 0.000 2.288 195 M HA 0.033 4.508 4.480 -0.007 0.000 0.266 195 M C 1.913 178.246 176.300 0.055 0.000 1.072 195 M CA 1.405 56.584 55.300 -0.202 0.000 1.132 195 M CB -0.559 31.868 32.600 -0.289 0.000 1.386 195 M HN 0.425 nan 8.290 nan 0.000 0.432 196 I N -4.781 115.825 120.570 0.059 0.000 4.102 196 I HA 0.405 4.571 4.170 -0.007 0.000 0.325 196 I C 1.553 177.852 176.117 0.303 0.000 1.471 196 I CA -0.030 61.441 61.300 0.285 0.000 1.133 196 I CB -0.458 37.640 38.000 0.163 0.000 1.184 196 I HN 0.028 nan 8.210 nan 0.000 0.451 197 G N 3.193 112.083 108.800 0.150 0.000 2.491 197 G HA2 -0.283 3.672 3.960 -0.007 0.000 0.218 197 G HA3 -0.283 3.672 3.960 -0.007 0.000 0.218 197 G C 1.751 176.720 174.900 0.115 0.000 1.180 197 G CA 1.451 46.616 45.100 0.109 0.000 0.774 197 G HN 0.610 nan 8.290 nan 0.000 0.562 198 R N -0.623 119.952 120.500 0.125 0.000 2.075 198 R HA 0.035 4.371 4.340 -0.007 0.000 0.232 198 R C 2.387 178.757 176.300 0.117 0.000 1.126 198 R CA 1.398 57.550 56.100 0.088 0.000 0.963 198 R CB -1.075 29.257 30.300 0.054 0.000 0.858 198 R HN 0.336 nan 8.270 nan 0.000 0.435 199 F N 2.367 122.368 119.950 0.086 0.000 2.063 199 F HA -0.321 4.202 4.527 -0.007 0.000 0.298 199 F C 2.176 178.010 175.800 0.055 0.000 1.109 199 F CA 1.460 59.549 58.000 0.148 0.000 1.212 199 F CB -0.680 38.609 39.000 0.483 0.000 0.973 199 F HN 0.062 nan 8.300 nan 0.000 0.480 200 C N 0.711 119.972 119.300 -0.065 0.000 2.398 200 C HA -0.179 4.277 4.460 -0.007 0.000 0.276 200 C C 3.204 177.836 174.990 -0.596 0.000 1.222 200 C CA 1.444 60.232 59.018 -0.382 0.000 1.746 200 C CB -1.921 25.732 27.740 -0.145 0.000 2.039 200 C HN 0.700 nan 8.230 nan 0.000 0.470 201 A N -0.432 122.221 122.820 -0.278 0.000 1.940 201 A HA -0.216 4.099 4.320 -0.007 0.000 0.219 201 A C 2.154 179.643 177.584 -0.159 0.000 1.176 201 A CA 1.642 53.584 52.037 -0.158 0.000 0.631 201 A CB -0.514 18.475 19.000 -0.018 0.000 0.814 201 A HN 0.666 nan 8.150 nan 0.000 0.446 202 Q N -0.952 118.740 119.800 -0.180 0.000 2.124 202 Q HA -0.128 4.207 4.340 -0.007 0.000 0.202 202 Q C 2.229 178.097 176.000 -0.220 0.000 0.977 202 Q CA 1.223 56.933 55.803 -0.155 0.000 0.850 202 Q CB -0.481 28.185 28.738 -0.121 0.000 0.901 202 Q HN 0.636 nan 8.270 nan 0.000 0.429 203 M N -0.251 119.098 119.600 -0.419 0.000 2.065 203 M HA -0.191 4.285 4.480 -0.007 0.000 0.259 203 M C 2.037 178.259 176.300 -0.130 0.000 1.071 203 M CA 1.748 56.825 55.300 -0.370 0.000 1.109 203 M CB -1.381 30.896 32.600 -0.537 0.000 1.313 203 M HN 0.407 nan 8.290 nan 0.000 0.408 204 H N -0.770 118.245 119.070 -0.090 0.000 2.352 204 H HA -0.081 4.470 4.556 -0.007 0.000 0.299 204 H C 2.208 177.541 175.328 0.008 0.000 1.097 204 H CA 1.452 57.489 56.048 -0.020 0.000 1.311 204 H CB -0.112 29.649 29.762 -0.001 0.000 1.377 204 H HN 0.370 nan 8.280 nan 0.000 0.504 205 S N 0.296 116.056 115.700 0.099 0.000 2.453 205 S HA -0.043 4.423 4.470 -0.007 0.000 0.231 205 S C 1.219 175.849 174.600 0.050 0.000 1.005 205 S CA 0.592 58.832 58.200 0.067 0.000 0.949 205 S CB 0.099 63.319 63.200 0.034 0.000 0.774 205 S HN 0.464 nan 8.310 nan 0.000 0.510 206 N N 2.303 121.021 118.700 0.030 0.000 2.275 206 N HA 0.096 4.832 4.740 -0.007 0.000 0.236 206 N C -0.638 174.902 175.510 0.050 0.000 1.154 206 N CA -0.113 52.950 53.050 0.022 0.000 0.866 206 N CB 0.130 38.604 38.487 -0.022 0.000 1.093 206 N HN 0.569 nan 8.380 nan 0.000 0.515 207 N N 0.743 119.506 118.700 0.105 0.000 2.407 207 N HA 0.286 5.022 4.740 -0.007 0.000 0.250 207 N C 0.542 176.169 175.510 0.195 0.000 1.236 207 N CA 0.394 53.539 53.050 0.158 0.000 0.879 207 N CB 0.724 39.356 38.487 0.242 0.000 1.088 207 N HN 0.105 nan 8.380 nan 0.000 0.450 208 G N 0.634 109.518 108.800 0.141 0.000 2.337 208 G HA2 0.163 4.119 3.960 -0.007 0.000 0.298 208 G HA3 0.163 4.119 3.960 -0.007 0.000 0.298 208 G C -2.579 172.271 174.900 -0.083 0.000 1.335 208 G CA -0.789 44.371 45.100 0.100 0.000 0.875 208 G HN 0.373 nan 8.290 nan 0.000 0.579 209 P HA -0.062 nan 4.420 nan 0.000 0.218 209 P C 1.657 178.843 177.300 -0.191 0.000 1.149 209 P CA 1.371 64.264 63.100 -0.345 0.000 0.817 209 P CB 0.209 31.349 31.700 -0.933 0.000 0.785 210 Q N -0.077 119.630 119.800 -0.154 0.000 2.135 210 Q HA -0.151 4.184 4.340 -0.007 0.000 0.204 210 Q C 1.752 177.722 176.000 -0.050 0.000 0.981 210 Q CA 1.391 57.141 55.803 -0.088 0.000 0.856 210 Q CB -0.377 28.322 28.738 -0.065 0.000 0.902 210 Q HN 0.336 nan 8.270 nan 0.000 0.425 211 I N -5.407 115.145 120.570 -0.031 0.000 4.018 211 I HA 0.424 4.590 4.170 -0.007 0.000 0.337 211 I C 0.921 177.113 176.117 0.124 0.000 1.327 211 I CA 0.426 61.731 61.300 0.008 0.000 1.100 211 I CB 0.455 38.430 38.000 -0.041 0.000 1.025 211 I HN 0.155 nan 8.210 nan 0.000 0.396 212 G N 1.910 110.749 108.800 0.064 0.000 2.221 212 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.265 212 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.265 212 G C 0.077 175.019 174.900 0.070 0.000 1.041 212 G CA 0.483 45.627 45.100 0.073 0.000 0.807 212 G HN 0.655 nan 8.290 nan 0.000 0.502 213 S N -1.215 114.516 115.700 0.052 0.000 2.571 213 S HA 0.775 5.240 4.470 -0.007 0.000 0.284 213 S C 0.515 175.178 174.600 0.106 0.000 1.128 213 S CA 0.510 58.755 58.200 0.076 0.000 0.970 213 S CB 1.628 64.866 63.200 0.064 0.000 1.039 213 S HN 1.662 nan 8.310 nan 0.000 0.485 214 A N 3.962 126.902 122.820 0.201 0.000 2.470 214 A HA 0.469 4.785 4.320 -0.007 0.000 0.251 214 A C 0.180 177.983 177.584 0.365 0.000 1.245 214 A CA -0.093 52.177 52.037 0.388 0.000 0.932 214 A CB -0.007 19.381 19.000 0.646 0.000 1.037 214 A HN 0.714 nan 8.150 nan 0.000 0.522 215 V N 0.491 120.386 119.914 -0.032 0.000 2.599 215 V HA 0.401 4.517 4.120 -0.007 0.000 0.300 215 V C 1.657 177.809 176.094 0.098 0.000 1.034 215 V CA 1.392 63.541 62.300 -0.251 0.000 1.115 215 V CB 0.130 31.790 31.823 -0.271 0.000 0.934 215 V HN 1.150 nan 8.190 nan 0.000 0.485 216 G N 2.826 111.670 108.800 0.074 0.000 2.199 216 G HA2 -0.279 3.676 3.960 -0.007 0.000 0.254 216 G HA3 -0.279 3.676 3.960 -0.007 0.000 0.254 216 G C 0.528 175.525 174.900 0.162 0.000 0.982 216 G CA 0.108 45.219 45.100 0.018 0.000 0.632 216 G HN 1.340 nan 8.290 nan 0.000 0.529 217 C N -0.145 119.336 119.300 0.302 0.000 2.705 217 C HA 0.725 5.180 4.460 -0.007 0.000 0.365 217 C C 0.497 175.619 174.990 0.219 0.000 1.353 217 C CA -0.439 58.773 59.018 0.325 0.000 2.339 217 C CB 1.129 29.218 27.740 0.582 0.000 2.576 217 C HN 0.847 nan 8.230 nan 0.000 0.716 218 N N 1.045 119.843 118.700 0.163 0.000 2.531 218 N HA 0.401 5.137 4.740 -0.007 0.000 0.268 218 N C -2.067 173.499 175.510 0.092 0.000 1.023 218 N CA -2.274 50.831 53.050 0.092 0.000 0.896 218 N CB 1.575 40.093 38.487 0.051 0.000 1.233 218 N HN 0.351 nan 8.380 nan 0.000 0.512 219 P HA -0.078 nan 4.420 nan 0.000 0.216 219 P C 0.488 177.751 177.300 -0.062 0.000 1.150 219 P CA 1.021 64.062 63.100 -0.097 0.000 0.837 219 P CB 0.424 31.726 31.700 -0.663 0.000 0.786 220 D N -1.234 119.158 120.400 -0.014 0.000 2.133 220 D HA -0.119 4.517 4.640 -0.007 0.000 0.195 220 D C 1.763 178.225 176.300 0.271 0.000 0.997 220 D CA 1.115 55.236 54.000 0.201 0.000 0.840 220 D CB -0.456 40.510 40.800 0.278 0.000 0.947 220 D HN 0.014 nan 8.370 nan 0.000 0.452 221 V N 0.227 120.204 119.914 0.106 0.000 2.949 221 V HA -0.014 4.102 4.120 -0.007 0.000 0.245 221 V C 1.373 177.471 176.094 0.006 0.000 1.086 221 V CA 0.968 63.268 62.300 0.001 0.000 1.097 221 V CB 0.074 31.869 31.823 -0.046 0.000 0.762 221 V HN 0.042 nan 8.190 nan 0.000 0.470 222 D N -1.259 119.153 120.400 0.020 0.000 2.327 222 D HA -0.068 4.568 4.640 -0.007 0.000 0.205 222 D C 1.901 178.076 176.300 -0.208 0.000 0.989 222 D CA 0.243 54.094 54.000 -0.249 0.000 0.873 222 D CB 0.013 40.535 40.800 -0.462 0.000 0.955 222 D HN 0.476 nan 8.370 nan 0.000 0.515 223 W N 1.757 122.988 121.300 -0.115 0.000 2.304 223 W HA -0.314 4.341 4.660 -0.008 0.000 0.315 223 W C 2.440 179.121 176.519 0.270 0.000 1.233 223 W CA 1.230 58.667 57.345 0.154 0.000 1.261 223 W CB -0.038 29.507 29.460 0.143 0.000 1.150 223 W HN 0.072 nan 8.180 nan 0.000 0.494 224 Q N 0.803 120.865 119.800 0.435 0.000 2.096 224 Q HA -0.253 4.083 4.340 -0.007 0.000 0.204 224 Q C 2.170 178.336 176.000 0.277 0.000 0.982 224 Q CA 2.172 58.250 55.803 0.458 0.000 0.850 224 Q CB -0.734 28.230 28.738 0.377 0.000 0.901 224 Q HN 0.151 nan 8.270 nan 0.000 0.422 225 R N -1.331 119.228 120.500 0.098 0.000 2.075 225 R HA -0.109 4.227 4.340 -0.007 0.000 0.232 225 R C 1.757 178.151 176.300 0.156 0.000 1.126 225 R CA 1.511 57.647 56.100 0.060 0.000 0.963 225 R CB -0.209 30.046 30.300 -0.075 0.000 0.858 225 R HN 0.301 nan 8.270 nan 0.000 0.435 226 F N -0.367 119.644 119.950 0.102 0.000 2.128 226 F HA 0.132 4.655 4.527 -0.007 0.000 0.295 226 F C 2.453 178.203 175.800 -0.083 0.000 1.100 226 F CA 1.086 59.108 58.000 0.038 0.000 1.260 226 F CB -1.341 37.697 39.000 0.062 0.000 1.009 226 F HN 0.153 nan 8.300 nan 0.000 0.476 227 G N -0.197 108.543 108.800 -0.100 0.000 2.440 227 G HA2 -0.284 3.671 3.960 -0.007 0.000 0.218 227 G HA3 -0.284 3.671 3.960 -0.007 0.000 0.218 227 G C 1.718 176.363 174.900 -0.425 0.000 1.154 227 G CA 1.841 46.500 45.100 -0.735 0.000 0.767 227 G HN 0.420 nan 8.290 nan 0.000 0.552 228 T N -1.623 112.895 114.554 -0.059 0.000 2.821 228 T HA -0.172 4.174 4.350 -0.007 0.000 0.267 228 T C 2.072 176.806 174.700 0.058 0.000 1.046 228 T CA 1.694 63.865 62.100 0.119 0.000 1.139 228 T CB -0.528 68.469 68.868 0.214 0.000 0.871 228 T HN 0.481 nan 8.240 nan 0.000 0.454 229 H N 0.715 119.750 119.070 -0.058 0.000 2.290 229 H HA 0.010 4.561 4.556 -0.007 0.000 0.298 229 H C 1.644 176.903 175.328 -0.115 0.000 1.087 229 H CA 1.832 57.796 56.048 -0.140 0.000 1.291 229 H CB -0.685 28.889 29.762 -0.313 0.000 1.369 229 H HN 0.465 nan 8.280 nan 0.000 0.492 230 F N -0.121 119.790 119.950 -0.065 0.000 2.456 230 F HA 0.121 4.643 4.527 -0.007 0.000 0.298 230 F C 2.601 178.365 175.800 -0.061 0.000 1.104 230 F CA 0.501 58.422 58.000 -0.130 0.000 1.435 230 F CB -0.144 38.679 39.000 -0.295 0.000 1.078 230 F HN 0.330 nan 8.300 nan 0.000 0.546 231 A N -0.471 122.378 122.820 0.048 0.000 2.172 231 A HA -0.153 4.163 4.320 -0.007 0.000 0.216 231 A C 1.884 179.481 177.584 0.021 0.000 1.154 231 A CA 0.973 53.041 52.037 0.052 0.000 0.701 231 A CB -0.532 18.533 19.000 0.109 0.000 0.789 231 A HN 0.447 nan 8.150 nan 0.000 0.465 232 Q N -1.579 118.194 119.800 -0.046 0.000 2.360 232 Q HA 0.119 4.455 4.340 -0.007 0.000 0.202 232 Q C -0.919 174.853 176.000 -0.381 0.000 0.915 232 Q CA 0.044 55.707 55.803 -0.233 0.000 0.943 232 Q CB 0.196 28.695 28.738 -0.397 0.000 1.064 232 Q HN 0.766 nan 8.270 nan 0.000 0.511 233 Y N -0.824 119.413 120.300 -0.106 0.000 2.420 233 Y HA 0.274 4.820 4.550 -0.007 0.000 0.334 233 Y C 1.171 177.026 175.900 -0.075 0.000 1.094 233 Y CA -0.877 57.176 58.100 -0.078 0.000 1.126 233 Y CB 1.029 39.462 38.460 -0.045 0.000 1.217 233 Y HN -0.192 nan 8.280 nan 0.000 0.462 234 R N 0.594 121.137 120.500 0.072 0.000 2.092 234 R HA -0.010 4.325 4.340 -0.007 0.000 0.231 234 R C -0.371 175.890 176.300 -0.066 0.000 1.119 234 R CA 0.971 57.069 56.100 -0.003 0.000 0.970 234 R CB 0.001 30.296 30.300 -0.009 0.000 0.864 234 R HN 0.577 nan 8.270 nan 0.000 0.440 235 N N 0.267 118.897 118.700 -0.117 0.000 2.284 235 N HA 0.316 5.051 4.740 -0.007 0.000 0.300 235 N C -1.340 173.806 175.510 -0.607 0.000 1.047 235 N CA -0.329 52.417 53.050 -0.506 0.000 0.821 235 N CB 3.018 41.022 38.487 -0.806 0.000 1.337 235 N HN -0.214 nan 8.380 nan 0.000 0.482 236 V N 1.608 121.090 119.914 -0.720 0.000 2.709 236 V HA 0.524 4.640 4.120 -0.007 0.000 0.308 236 V C -0.904 174.830 176.094 -0.600 0.000 1.062 236 V CA -0.810 61.206 62.300 -0.473 0.000 0.901 236 V CB 2.615 34.289 31.823 -0.248 0.000 1.003 236 V HN 0.552 nan 8.190 nan 0.000 0.425 237 W N 1.465 122.614 121.300 -0.251 0.000 2.702 237 W HA 0.414 5.070 4.660 -0.007 0.000 0.331 237 W C -0.738 175.631 176.519 -0.250 0.000 1.049 237 W CA -0.582 56.574 57.345 -0.315 0.000 1.230 237 W CB 2.114 31.130 29.460 -0.741 0.000 1.408 237 W HN 0.491 nan 8.180 nan 0.000 0.492 238 D N 2.775 123.228 120.400 0.090 0.000 2.485 238 D HA 0.285 4.920 4.640 -0.007 0.000 0.221 238 D C -0.740 175.624 176.300 0.107 0.000 1.112 238 D CA -0.083 53.956 54.000 0.064 0.000 0.911 238 D CB 0.907 41.758 40.800 0.084 0.000 1.019 238 D HN -0.101 nan 8.370 nan 0.000 0.516 239 V N 3.966 123.901 119.914 0.036 0.000 2.383 239 V HA 0.220 4.336 4.120 -0.007 0.000 0.275 239 V C 0.272 176.332 176.094 -0.057 0.000 1.036 239 V CA -0.706 61.603 62.300 0.014 0.000 0.889 239 V CB 1.521 33.211 31.823 -0.222 0.000 0.985 239 V HN 0.349 nan 8.190 nan 0.000 0.459 240 D N 3.067 123.441 120.400 -0.043 0.000 2.193 240 D HA 0.503 5.138 4.640 -0.007 0.000 0.249 240 D C -0.665 175.549 176.300 -0.143 0.000 1.034 240 D CA 0.023 53.994 54.000 -0.048 0.000 0.902 240 D CB 1.550 42.348 40.800 -0.004 0.000 1.182 240 D HN 0.413 nan 8.370 nan 0.000 0.436 241 Y N -0.312 120.000 120.300 0.020 0.000 2.567 241 Y HA 0.396 4.941 4.550 -0.008 0.000 0.333 241 Y C 0.596 176.540 175.900 0.073 0.000 1.106 241 Y CA -0.831 57.312 58.100 0.071 0.000 1.157 241 Y CB 1.800 40.353 38.460 0.154 0.000 1.277 241 Y HN 0.160 nan 8.280 nan 0.000 0.490 242 S N 1.371 117.238 115.700 0.278 0.000 2.596 242 S HA 0.581 5.047 4.470 -0.007 0.000 0.318 242 S C -0.226 174.461 174.600 0.144 0.000 1.097 242 S CA -0.105 58.187 58.200 0.154 0.000 1.080 242 S CB 0.288 63.541 63.200 0.089 0.000 0.991 242 S HN 1.375 nan 8.310 nan 0.000 0.471 243 A N 4.017 126.901 122.820 0.106 0.000 2.560 243 A HA -0.214 4.102 4.320 -0.007 0.000 0.299 243 A C 0.718 178.341 177.584 0.065 0.000 1.484 243 A CA 0.949 53.021 52.037 0.058 0.000 0.749 243 A CB -2.622 16.372 19.000 -0.010 0.000 1.072 243 A HN 1.432 nan 8.150 nan 0.000 0.426 244 F N 0.820 120.739 119.950 -0.052 0.000 2.063 244 F HA -0.226 4.297 4.527 -0.007 0.000 0.298 244 F C 1.698 177.235 175.800 -0.438 0.000 1.109 244 F CA 2.844 60.722 58.000 -0.205 0.000 1.212 244 F CB -0.147 38.738 39.000 -0.191 0.000 0.973 244 F HN 0.514 nan 8.300 nan 0.000 0.480 245 D N -0.066 120.235 120.400 -0.165 0.000 2.144 245 D HA -0.094 4.542 4.640 -0.007 0.000 0.199 245 D C 2.183 178.348 176.300 -0.224 0.000 0.984 245 D CA 1.454 55.334 54.000 -0.201 0.000 0.834 245 D CB -0.479 40.378 40.800 0.095 0.000 0.955 245 D HN 0.372 nan 8.370 nan 0.000 0.465 246 A N 0.061 122.791 122.820 -0.149 0.000 2.132 246 A HA 0.004 4.320 4.320 -0.007 0.000 0.213 246 A C 1.525 179.068 177.584 -0.069 0.000 1.154 246 A CA 0.481 52.493 52.037 -0.042 0.000 0.753 246 A CB 0.053 19.011 19.000 -0.070 0.000 0.826 246 A HN 0.072 nan 8.150 nan 0.000 0.469 247 N N 0.314 118.887 118.700 -0.213 0.000 2.230 247 N HA 0.027 4.763 4.740 -0.007 0.000 0.202 247 N C -0.602 174.796 175.510 -0.185 0.000 1.119 247 N CA 0.007 52.964 53.050 -0.155 0.000 0.851 247 N CB -0.027 38.396 38.487 -0.106 0.000 0.990 247 N HN 0.465 nan 8.380 nan 0.000 0.497 248 H N 0.916 119.914 119.070 -0.120 0.000 2.886 248 H HA 0.037 4.589 4.556 -0.007 0.000 0.329 248 H C 0.963 176.235 175.328 -0.093 0.000 1.044 248 H CA -0.298 55.683 56.048 -0.112 0.000 1.456 248 H CB 0.589 30.275 29.762 -0.126 0.000 1.464 248 H HN 0.215 nan 8.280 nan 0.000 0.573 249 C N 1.587 120.879 119.300 -0.013 0.000 2.364 249 C HA 0.333 4.788 4.460 -0.007 0.000 0.356 249 C C 1.995 176.931 174.990 -0.090 0.000 1.201 249 C CA -0.739 58.238 59.018 -0.069 0.000 2.227 249 C CB 0.851 28.516 27.740 -0.125 0.000 2.387 249 C HN 0.811 nan 8.230 nan 0.000 0.546 250 S N 1.383 117.044 115.700 -0.066 0.000 2.392 250 S HA -0.192 4.274 4.470 -0.007 0.000 0.232 250 S C 1.367 175.902 174.600 -0.108 0.000 1.041 250 S CA 2.272 60.436 58.200 -0.060 0.000 1.026 250 S CB -0.408 62.771 63.200 -0.035 0.000 0.845 250 S HN 0.890 nan 8.310 nan 0.000 0.465 251 D N 1.726 122.035 120.400 -0.151 0.000 2.077 251 D HA -0.037 4.599 4.640 -0.007 0.000 0.193 251 D C 2.332 178.435 176.300 -0.328 0.000 0.989 251 D CA 1.441 55.324 54.000 -0.195 0.000 0.831 251 D CB -0.734 39.940 40.800 -0.210 0.000 0.979 251 D HN 0.380 nan 8.370 nan 0.000 0.449 252 A N 1.117 123.624 122.820 -0.522 0.000 1.859 252 A HA -0.240 4.075 4.320 -0.007 0.000 0.217 252 A C 2.370 179.721 177.584 -0.388 0.000 1.198 252 A CA 2.131 53.665 52.037 -0.839 0.000 0.629 252 A CB -0.786 17.791 19.000 -0.704 0.000 0.830 252 A HN 0.171 nan 8.150 nan 0.000 0.446 253 M N -0.546 118.853 119.600 -0.335 0.000 2.082 253 M HA -0.228 4.247 4.480 -0.007 0.000 0.258 253 M C 2.077 178.009 176.300 -0.613 0.000 1.071 253 M CA 1.933 56.907 55.300 -0.543 0.000 1.103 253 M CB -0.794 31.616 32.600 -0.317 0.000 1.307 253 M HN 0.446 nan 8.290 nan 0.000 0.409 254 N N 0.769 119.342 118.700 -0.212 0.000 2.061 254 N HA -0.148 4.587 4.740 -0.007 0.000 0.193 254 N C 1.651 177.177 175.510 0.026 0.000 1.030 254 N CA 1.596 54.647 53.050 0.001 0.000 0.856 254 N CB -0.513 37.998 38.487 0.040 0.000 1.023 254 N HN 0.434 nan 8.380 nan 0.000 0.424 255 I N 0.669 121.242 120.570 0.006 0.000 2.315 255 I HA -0.200 3.966 4.170 -0.007 0.000 0.248 255 I C 2.511 178.744 176.117 0.193 0.000 1.117 255 I CA 0.733 62.119 61.300 0.144 0.000 1.404 255 I CB -0.242 37.905 38.000 0.245 0.000 1.071 255 I HN 0.160 nan 8.210 nan 0.000 0.419 256 M N 1.152 120.829 119.600 0.127 0.000 2.099 256 M HA -0.202 4.274 4.480 -0.007 0.000 0.262 256 M C 2.354 178.743 176.300 0.148 0.000 1.067 256 M CA 2.157 57.503 55.300 0.076 0.000 1.124 256 M CB -0.514 32.047 32.600 -0.065 0.000 1.353 256 M HN 0.076 nan 8.290 nan 0.000 0.410 257 F N 1.353 121.424 119.950 0.202 0.000 2.120 257 F HA -0.215 4.307 4.527 -0.008 0.000 0.300 257 F C 2.354 178.289 175.800 0.226 0.000 1.095 257 F CA 1.586 59.733 58.000 0.245 0.000 1.249 257 F CB -1.383 37.683 39.000 0.111 0.000 0.995 257 F HN 0.336 nan 8.300 nan 0.000 0.480 258 E N -0.489 119.910 120.200 0.333 0.000 2.150 258 E HA -0.152 4.193 4.350 -0.007 0.000 0.193 258 E C 2.011 178.736 176.600 0.207 0.000 0.985 258 E CA 1.036 57.579 56.400 0.239 0.000 0.814 258 E CB -0.065 29.746 29.700 0.184 0.000 0.752 258 E HN 0.334 nan 8.360 nan 0.000 0.466 259 E N 0.050 120.368 120.200 0.197 0.000 2.166 259 E HA -0.025 4.321 4.350 -0.007 0.000 0.192 259 E C 2.157 178.886 176.600 0.214 0.000 0.967 259 E CA 0.484 56.998 56.400 0.190 0.000 0.840 259 E CB 0.200 29.987 29.700 0.145 0.000 0.795 259 E HN 0.095 nan 8.360 nan 0.000 0.470 260 V N -0.037 119.919 119.914 0.071 0.000 2.878 260 V HA -0.015 4.100 4.120 -0.007 0.000 0.250 260 V C 0.951 176.776 176.094 -0.449 0.000 1.075 260 V CA 0.908 63.078 62.300 -0.216 0.000 1.096 260 V CB -0.267 31.251 31.823 -0.508 0.000 0.724 260 V HN 0.086 nan 8.190 nan 0.000 0.467 261 F N 0.473 120.371 119.950 -0.086 0.000 2.923 261 F HA 0.403 4.926 4.527 -0.007 0.000 0.314 261 F C 1.041 176.809 175.800 -0.053 0.000 1.196 261 F CA -0.590 57.106 58.000 -0.507 0.000 1.320 261 F CB 0.109 38.739 39.000 -0.616 0.000 0.953 261 F HN -0.050 nan 8.300 nan 0.000 0.505 262 R N -0.219 120.499 120.500 0.365 0.000 2.539 262 R HA 0.163 4.498 4.340 -0.007 0.000 0.275 262 R C 1.652 178.098 176.300 0.242 0.000 1.077 262 R CA 0.503 56.742 56.100 0.232 0.000 1.097 262 R CB 0.608 30.922 30.300 0.024 0.000 1.018 262 R HN 0.270 nan 8.270 nan 0.000 0.483 263 T N -1.754 112.871 114.554 0.118 0.000 2.833 263 T HA -0.217 4.129 4.350 -0.007 0.000 0.269 263 T C 1.551 176.234 174.700 -0.028 0.000 1.054 263 T CA 1.462 63.610 62.100 0.081 0.000 1.135 263 T CB -0.224 68.656 68.868 0.020 0.000 0.869 263 T HN 0.812 nan 8.240 nan 0.000 0.466 264 E N 0.355 120.454 120.200 -0.169 0.000 2.267 264 E HA -0.163 4.182 4.350 -0.007 0.000 0.197 264 E C 1.015 177.431 176.600 -0.307 0.000 0.998 264 E CA 0.924 57.149 56.400 -0.292 0.000 0.830 264 E CB -0.518 28.923 29.700 -0.432 0.000 0.751 264 E HN 0.593 nan 8.360 nan 0.000 0.491 265 F N 0.089 120.002 119.950 -0.061 0.000 2.765 265 F HA 0.370 4.893 4.527 -0.008 0.000 0.302 265 F C 1.687 177.330 175.800 -0.262 0.000 1.111 265 F CA 0.398 58.281 58.000 -0.195 0.000 1.359 265 F CB 0.913 39.713 39.000 -0.334 0.000 1.097 265 F HN 0.237 nan 8.300 nan 0.000 0.577 266 G N -0.448 108.341 108.800 -0.019 0.000 2.176 266 G HA2 -0.276 3.679 3.960 -0.007 0.000 0.232 266 G HA3 -0.276 3.679 3.960 -0.007 0.000 0.232 266 G C 0.203 175.015 174.900 -0.147 0.000 0.986 266 G CA -0.637 44.396 45.100 -0.111 0.000 0.643 266 G HN 0.181 nan 8.290 nan 0.000 0.522 267 F N 2.038 122.035 119.950 0.078 0.000 2.429 267 F HA 0.452 4.975 4.527 -0.007 0.000 0.348 267 F C 1.429 177.290 175.800 0.102 0.000 1.109 267 F CA -0.545 57.523 58.000 0.114 0.000 1.232 267 F CB 0.532 39.633 39.000 0.169 0.000 1.157 267 F HN 0.167 nan 8.300 nan 0.000 0.564 268 H N 4.947 124.144 119.070 0.211 0.000 2.929 268 H HA -0.001 4.550 4.556 -0.007 0.000 0.358 268 H C -1.810 173.607 175.328 0.149 0.000 1.111 268 H CA -1.105 55.018 56.048 0.125 0.000 1.409 268 H CB 1.287 31.089 29.762 0.067 0.000 1.373 268 H HN 0.308 nan 8.280 nan 0.000 0.610 269 P HA -0.087 nan 4.420 nan 0.000 0.218 269 P C 0.714 178.204 177.300 0.316 0.000 1.149 269 P CA 1.072 64.206 63.100 0.057 0.000 0.817 269 P CB 0.340 31.962 31.700 -0.129 0.000 0.785 270 N N -0.819 118.300 118.700 0.699 0.000 2.515 270 N HA 0.048 4.784 4.740 -0.007 0.000 0.191 270 N C 1.376 177.082 175.510 0.327 0.000 1.182 270 N CA 0.482 53.816 53.050 0.473 0.000 0.879 270 N CB -0.559 38.160 38.487 0.387 0.000 0.984 270 N HN 0.081 nan 8.380 nan 0.000 0.453 271 A N 0.870 123.829 122.820 0.232 0.000 1.854 271 A HA -0.143 4.173 4.320 -0.007 0.000 0.214 271 A C 2.102 179.592 177.584 -0.157 0.000 1.192 271 A CA 1.222 53.247 52.037 -0.021 0.000 0.611 271 A CB -0.491 18.510 19.000 0.003 0.000 0.832 271 A HN 0.371 nan 8.150 nan 0.000 0.442 272 E N -1.413 118.777 120.200 -0.015 0.000 2.070 272 E HA -0.288 4.058 4.350 -0.007 0.000 0.197 272 E C 1.849 178.441 176.600 -0.012 0.000 1.004 272 E CA 1.724 58.120 56.400 -0.007 0.000 0.805 272 E CB -0.327 29.460 29.700 0.146 0.000 0.744 272 E HN 0.737 nan 8.360 nan 0.000 0.451 273 W N 0.982 122.266 121.300 -0.027 0.000 2.333 273 W HA -0.240 4.416 4.660 -0.007 0.000 0.316 273 W C 2.183 178.679 176.519 -0.038 0.000 1.215 273 W CA 1.856 59.203 57.345 0.003 0.000 1.278 273 W CB -0.599 28.898 29.460 0.061 0.000 1.154 273 W HN 0.218 nan 8.180 nan 0.000 0.486 274 I N 0.667 121.273 120.570 0.060 0.000 2.286 274 I HA -0.280 3.886 4.170 -0.007 0.000 0.248 274 I C 2.260 178.156 176.117 -0.368 0.000 1.115 274 I CA 1.738 62.929 61.300 -0.181 0.000 1.392 274 I CB -0.806 37.209 38.000 0.025 0.000 1.065 274 I HN 0.059 nan 8.210 nan 0.000 0.418 275 L N -0.178 120.732 121.223 -0.522 0.000 2.046 275 L HA -0.235 4.101 4.340 -0.007 0.000 0.208 275 L C 2.472 178.840 176.870 -0.836 0.000 1.077 275 L CA 1.457 55.760 54.840 -0.894 0.000 0.747 275 L CB -0.729 40.373 42.059 -1.595 0.000 0.896 275 L HN 0.128 nan 8.230 nan 0.000 0.432 276 K N -0.289 119.764 120.400 -0.579 0.000 2.147 276 K HA -0.155 4.160 4.320 -0.007 0.000 0.205 276 K C 2.033 178.530 176.600 -0.172 0.000 1.049 276 K CA 1.753 57.916 56.287 -0.205 0.000 0.936 276 K CB -0.283 32.156 32.500 -0.101 0.000 0.722 276 K HN 0.470 nan 8.250 nan 0.000 0.446 277 T N -0.605 113.766 114.554 -0.305 0.000 2.996 277 T HA -0.085 4.260 4.350 -0.007 0.000 0.271 277 T C 1.563 176.295 174.700 0.054 0.000 1.126 277 T CA 0.810 62.823 62.100 -0.144 0.000 1.103 277 T CB -0.274 68.586 68.868 -0.014 0.000 0.870 277 T HN 0.127 nan 8.240 nan 0.000 0.528 278 L N 0.224 121.487 121.223 0.065 0.000 2.492 278 L HA 0.107 4.443 4.340 -0.007 0.000 0.223 278 L C 2.621 179.562 176.870 0.119 0.000 1.132 278 L CA 0.006 54.925 54.840 0.132 0.000 0.850 278 L CB -0.362 41.787 42.059 0.150 0.000 0.966 278 L HN 0.178 nan 8.230 nan 0.000 0.454 279 V N 0.159 120.133 119.914 0.099 0.000 2.229 279 V HA -0.202 3.914 4.120 -0.007 0.000 0.243 279 V C 0.452 176.560 176.094 0.023 0.000 1.042 279 V CA 1.494 63.846 62.300 0.087 0.000 1.000 279 V CB -0.510 31.363 31.823 0.084 0.000 0.637 279 V HN 0.553 nan 8.190 nan 0.000 0.446 280 N N 0.576 119.256 118.700 -0.033 0.000 2.444 280 N HA 0.497 5.232 4.740 -0.007 0.000 0.262 280 N C -0.520 174.889 175.510 -0.168 0.000 0.974 280 N CA -0.146 52.856 53.050 -0.080 0.000 0.933 280 N CB 1.529 39.966 38.487 -0.083 0.000 1.137 280 N HN 0.512 nan 8.380 nan 0.000 0.498 281 T N -1.593 112.847 114.554 -0.190 0.000 2.916 281 T HA 0.419 4.765 4.350 -0.007 0.000 0.292 281 T C -0.725 173.728 174.700 -0.412 0.000 1.055 281 T CA -0.957 60.926 62.100 -0.362 0.000 1.009 281 T CB 2.124 70.768 68.868 -0.373 0.000 1.118 281 T HN 0.297 nan 8.240 nan 0.000 0.497 282 E N 0.836 120.739 120.200 -0.494 0.000 2.151 282 E HA 0.269 4.615 4.350 -0.007 0.000 0.275 282 E C -0.797 175.553 176.600 -0.417 0.000 0.936 282 E CA -0.756 55.428 56.400 -0.360 0.000 0.777 282 E CB 0.707 30.245 29.700 -0.270 0.000 1.108 282 E HN 0.649 nan 8.360 nan 0.000 0.401 283 H N 1.140 120.182 119.070 -0.047 0.000 2.492 283 H HA 0.480 5.031 4.556 -0.008 0.000 0.345 283 H C -0.795 174.550 175.328 0.028 0.000 1.136 283 H CA -0.731 55.330 56.048 0.022 0.000 1.202 283 H CB 1.942 31.750 29.762 0.077 0.000 1.524 283 H HN 0.463 nan 8.280 nan 0.000 0.506 284 A N 3.711 126.628 122.820 0.161 0.000 2.277 284 A HA 0.272 4.588 4.320 -0.007 0.000 0.318 284 A C -1.505 176.184 177.584 0.176 0.000 1.339 284 A CA -0.547 51.554 52.037 0.107 0.000 0.875 284 A CB 0.081 19.099 19.000 0.031 0.000 1.158 284 A HN 0.606 nan 8.150 nan 0.000 0.514 285 Y N 2.640 122.966 120.300 0.043 0.000 2.402 285 Y HA 0.389 4.934 4.550 -0.009 0.000 0.332 285 Y C 0.808 176.717 175.900 0.016 0.000 0.960 285 Y CA -0.270 57.866 58.100 0.059 0.000 1.228 285 Y CB 0.098 38.672 38.460 0.190 0.000 1.120 285 Y HN 1.091 nan 8.280 nan 0.000 0.491 286 E N 1.403 121.416 120.200 -0.312 0.000 3.357 286 E HA -0.456 3.890 4.350 -0.007 0.000 0.416 286 E C 0.833 177.358 176.600 -0.124 0.000 1.565 286 E CA 1.952 58.184 56.400 -0.280 0.000 1.422 286 E CB -0.727 28.715 29.700 -0.431 0.000 1.536 286 E HN 0.801 nan 8.360 nan 0.000 0.459 287 N N 2.004 120.641 118.700 -0.104 0.000 2.446 287 N HA -0.042 4.694 4.740 -0.007 0.000 0.179 287 N C -0.048 175.446 175.510 -0.027 0.000 1.054 287 N CA 1.087 54.105 53.050 -0.053 0.000 0.905 287 N CB 0.148 38.608 38.487 -0.046 0.000 0.973 287 N HN 0.112 nan 8.380 nan 0.000 0.448 288 K N 0.961 121.359 120.400 -0.004 0.000 2.174 288 K HA 0.265 4.581 4.320 -0.007 0.000 0.275 288 K C -0.113 176.499 176.600 0.019 0.000 1.015 288 K CA -0.512 55.785 56.287 0.016 0.000 0.933 288 K CB 1.158 33.690 32.500 0.052 0.000 1.025 288 K HN 0.061 nan 8.250 nan 0.000 0.463 289 R N 2.034 122.526 120.500 -0.015 0.000 2.711 289 R HA 0.595 4.931 4.340 -0.007 0.000 0.284 289 R C -0.243 176.026 176.300 -0.052 0.000 0.968 289 R CA -0.794 55.292 56.100 -0.024 0.000 0.924 289 R CB 1.071 31.345 30.300 -0.044 0.000 1.162 289 R HN 0.601 nan 8.270 nan 0.000 0.465 290 I N 0.682 121.223 120.570 -0.049 0.000 2.627 290 I HA 0.153 4.319 4.170 -0.007 0.000 0.288 290 I C -0.480 175.604 176.117 -0.055 0.000 1.202 290 I CA -0.385 60.867 61.300 -0.079 0.000 1.050 290 I CB 2.678 40.593 38.000 -0.142 0.000 1.264 290 I HN 0.298 nan 8.210 nan 0.000 0.429 291 T N 5.559 120.061 114.554 -0.086 0.000 2.799 291 T HA 0.618 4.964 4.350 -0.007 0.000 0.286 291 T C -0.329 174.315 174.700 -0.093 0.000 0.973 291 T CA -0.277 61.766 62.100 -0.095 0.000 1.035 291 T CB 1.326 70.133 68.868 -0.101 0.000 0.932 291 T HN 0.208 nan 8.240 nan 0.000 0.469 292 V N 3.820 123.684 119.914 -0.083 0.000 2.789 292 V HA 0.476 4.592 4.120 -0.007 0.000 0.311 292 V C -0.441 175.606 176.094 -0.078 0.000 1.073 292 V CA -0.998 61.235 62.300 -0.112 0.000 0.921 292 V CB 2.297 34.022 31.823 -0.164 0.000 1.009 292 V HN 0.838 nan 8.190 nan 0.000 0.426 293 E N 2.067 122.225 120.200 -0.070 0.000 2.187 293 E HA 0.672 5.018 4.350 -0.007 0.000 0.268 293 E C 0.141 176.731 176.600 -0.017 0.000 0.896 293 E CA -0.149 56.227 56.400 -0.039 0.000 0.766 293 E CB 2.091 31.768 29.700 -0.039 0.000 1.142 293 E HN 1.195 nan 8.360 nan 0.000 0.408 294 G N 1.548 110.354 108.800 0.010 0.000 2.699 294 G HA2 0.275 4.231 3.960 -0.007 0.000 0.686 294 G HA3 0.275 4.231 3.960 -0.007 0.000 0.686 294 G C 0.155 175.103 174.900 0.079 0.000 1.301 294 G CA -0.391 44.730 45.100 0.035 0.000 0.816 294 G HN 1.113 nan 8.290 nan 0.000 0.595 295 G N -1.339 107.528 108.800 0.112 0.000 2.746 295 G HA2 0.372 4.327 3.960 -0.007 0.000 0.685 295 G HA3 0.372 4.327 3.960 -0.007 0.000 0.685 295 G C -0.574 174.446 174.900 0.200 0.000 1.350 295 G CA 0.242 45.433 45.100 0.152 0.000 0.837 295 G HN 2.266 nan 8.290 nan 0.000 0.564 296 I N 1.636 122.346 120.570 0.233 0.000 2.499 296 I HA 0.648 4.814 4.170 -0.007 0.000 0.288 296 I C -2.224 174.028 176.117 0.225 0.000 1.048 296 I CA -2.412 59.032 61.300 0.241 0.000 1.062 296 I CB 2.287 40.453 38.000 0.278 0.000 1.238 296 I HN 0.449 nan 8.210 nan 0.000 0.426 297 P HA 0.254 nan 4.420 nan 0.000 0.274 297 P C 0.249 177.666 177.300 0.195 0.000 1.231 297 P CA -0.297 62.947 63.100 0.239 0.000 0.790 297 P CB 0.764 32.618 31.700 0.257 0.000 0.951 298 S N 0.482 116.290 115.700 0.181 0.000 2.436 298 S HA -0.017 4.448 4.470 -0.007 0.000 0.228 298 S C 1.722 176.411 174.600 0.149 0.000 1.014 298 S CA 0.975 59.269 58.200 0.158 0.000 0.950 298 S CB -1.044 62.238 63.200 0.137 0.000 0.784 298 S HN 0.568 nan 8.310 nan 0.000 0.504 299 G N 0.332 109.222 108.800 0.150 0.000 3.233 299 G HA2 0.188 4.143 3.960 -0.007 0.000 0.234 299 G HA3 0.188 4.143 3.960 -0.007 0.000 0.234 299 G C 0.340 175.312 174.900 0.120 0.000 1.137 299 G CA -0.096 45.083 45.100 0.132 0.000 0.763 299 G HN 0.621 nan 8.290 nan 0.000 0.549 300 C N 0.612 119.984 119.300 0.120 0.000 2.611 300 C HA 0.318 4.774 4.460 -0.007 0.000 0.416 300 C C 2.350 177.416 174.990 0.126 0.000 1.366 300 C CA 0.479 59.565 59.018 0.114 0.000 1.761 300 C CB 0.003 27.816 27.740 0.120 0.000 2.619 300 C HN 0.414 nan 8.230 nan 0.000 0.606 301 S N 3.406 119.182 115.700 0.126 0.000 2.406 301 S HA -0.265 4.201 4.470 -0.007 0.000 0.242 301 S C 1.412 176.088 174.600 0.127 0.000 1.079 301 S CA 2.362 60.631 58.200 0.115 0.000 1.133 301 S CB -0.260 62.996 63.200 0.094 0.000 1.005 301 S HN 1.197 nan 8.310 nan 0.000 0.443 302 A N -0.154 122.742 122.820 0.127 0.000 2.827 302 A HA 0.439 4.754 4.320 -0.007 0.000 0.300 302 A C 1.366 179.050 177.584 0.166 0.000 1.237 302 A CA -0.021 52.106 52.037 0.150 0.000 0.964 302 A CB -0.107 18.979 19.000 0.144 0.000 1.143 302 A HN 0.372 nan 8.150 nan 0.000 0.554 303 T N -0.073 114.578 114.554 0.161 0.000 2.674 303 T HA -0.139 4.207 4.350 -0.007 0.000 0.265 303 T C 2.238 177.048 174.700 0.182 0.000 1.039 303 T CA 2.253 64.458 62.100 0.176 0.000 1.150 303 T CB -0.096 68.876 68.868 0.174 0.000 0.864 303 T HN 0.493 nan 8.240 nan 0.000 0.427 304 S N 0.906 116.703 115.700 0.162 0.000 2.368 304 S HA 0.011 4.477 4.470 -0.007 0.000 0.225 304 S C 2.056 176.709 174.600 0.088 0.000 1.030 304 S CA 0.834 59.107 58.200 0.123 0.000 0.999 304 S CB -0.413 62.824 63.200 0.062 0.000 0.844 304 S HN 0.372 nan 8.310 nan 0.000 0.459 305 I N 1.357 122.000 120.570 0.123 0.000 2.163 305 I HA -0.173 3.993 4.170 -0.007 0.000 0.240 305 I C 1.947 178.185 176.117 0.202 0.000 1.081 305 I CA 0.898 62.289 61.300 0.152 0.000 1.353 305 I CB -0.354 37.766 38.000 0.200 0.000 1.054 305 I HN 0.246 nan 8.210 nan 0.000 0.407 306 I N 1.017 121.724 120.570 0.228 0.000 2.118 306 I HA -0.338 3.828 4.170 -0.007 0.000 0.241 306 I C 2.271 178.446 176.117 0.097 0.000 1.070 306 I CA 1.680 63.109 61.300 0.216 0.000 1.327 306 I CB -1.961 36.179 38.000 0.234 0.000 1.034 306 I HN 0.325 nan 8.210 nan 0.000 0.405 307 N N 0.728 119.516 118.700 0.145 0.000 2.036 307 N HA -0.165 4.570 4.740 -0.007 0.000 0.195 307 N C 1.865 177.514 175.510 0.232 0.000 1.037 307 N CA 2.141 55.347 53.050 0.260 0.000 0.855 307 N CB -0.747 38.003 38.487 0.437 0.000 1.033 307 N HN 0.379 nan 8.380 nan 0.000 0.423 308 T N 1.727 116.372 114.554 0.151 0.000 2.720 308 T HA -0.021 4.324 4.350 -0.007 0.000 0.268 308 T C 2.088 176.810 174.700 0.037 0.000 1.037 308 T CA 0.763 62.920 62.100 0.095 0.000 1.144 308 T CB -0.162 68.743 68.868 0.061 0.000 0.864 308 T HN 0.209 nan 8.240 nan 0.000 0.444 309 I N 0.455 121.057 120.570 0.053 0.000 2.202 309 I HA -0.106 4.060 4.170 -0.007 0.000 0.242 309 I C 2.291 178.282 176.117 -0.210 0.000 1.091 309 I CA 1.075 62.376 61.300 0.001 0.000 1.368 309 I CB -0.412 37.691 38.000 0.172 0.000 1.058 309 I HN 0.190 nan 8.210 nan 0.000 0.410 310 L N 0.470 121.551 121.223 -0.238 0.000 2.012 310 L HA -0.287 4.049 4.340 -0.007 0.000 0.210 310 L C 2.304 178.796 176.870 -0.630 0.000 1.073 310 L CA 1.932 56.438 54.840 -0.557 0.000 0.748 310 L CB -0.852 40.727 42.059 -0.800 0.000 0.891 310 L HN 0.351 nan 8.230 nan 0.000 0.431 311 N N -0.153 118.456 118.700 -0.152 0.000 2.037 311 N HA -0.254 4.481 4.740 -0.007 0.000 0.196 311 N C 1.694 177.219 175.510 0.026 0.000 1.034 311 N CA 1.596 54.703 53.050 0.095 0.000 0.861 311 N CB -0.006 38.544 38.487 0.106 0.000 1.039 311 N HN 0.340 nan 8.380 nan 0.000 0.427 312 N N 0.463 119.066 118.700 -0.163 0.000 2.104 312 N HA -0.151 4.585 4.740 -0.007 0.000 0.190 312 N C 1.817 177.151 175.510 -0.293 0.000 1.024 312 N CA 1.154 54.028 53.050 -0.295 0.000 0.853 312 N CB -0.151 37.866 38.487 -0.783 0.000 1.008 312 N HN 0.373 nan 8.380 nan 0.000 0.424 313 I N 0.375 120.713 120.570 -0.387 0.000 2.252 313 I HA -0.241 3.925 4.170 -0.007 0.000 0.245 313 I C 1.937 178.062 176.117 0.013 0.000 1.102 313 I CA 0.811 61.943 61.300 -0.279 0.000 1.385 313 I CB -0.379 37.371 38.000 -0.417 0.000 1.064 313 I HN 0.053 nan 8.210 nan 0.000 0.414 314 Y N 0.816 121.140 120.300 0.040 0.000 2.165 314 Y HA -0.201 4.344 4.550 -0.007 0.000 0.286 314 Y C 2.681 178.557 175.900 -0.039 0.000 1.155 314 Y CA 0.808 58.967 58.100 0.099 0.000 1.164 314 Y CB -1.361 37.324 38.460 0.376 0.000 0.978 314 Y HN -0.031 nan 8.280 nan 0.000 0.513 315 V N -0.468 119.592 119.914 0.242 0.000 2.307 315 V HA -0.253 3.862 4.120 -0.007 0.000 0.245 315 V C 2.420 178.424 176.094 -0.150 0.000 1.045 315 V CA 1.351 63.688 62.300 0.062 0.000 1.024 315 V CB -0.978 30.895 31.823 0.082 0.000 0.651 315 V HN 0.263 nan 8.190 nan 0.000 0.449 316 L N -0.397 120.816 121.223 -0.018 0.000 2.013 316 L HA -0.231 4.105 4.340 -0.007 0.000 0.212 316 L C 2.309 179.161 176.870 -0.029 0.000 1.073 316 L CA 2.332 57.191 54.840 0.031 0.000 0.753 316 L CB -1.064 41.061 42.059 0.110 0.000 0.890 316 L HN 0.523 nan 8.230 nan 0.000 0.432 317 Y N -0.018 120.196 120.300 -0.144 0.000 2.133 317 Y HA -0.176 4.370 4.550 -0.007 0.000 0.287 317 Y C 2.392 178.138 175.900 -0.257 0.000 1.134 317 Y CA 1.996 60.010 58.100 -0.144 0.000 1.133 317 Y CB -0.712 37.730 38.460 -0.030 0.000 0.987 317 Y HN 0.201 nan 8.280 nan 0.000 0.502 318 A N 0.596 123.304 122.820 -0.188 0.000 1.917 318 A HA -0.199 4.116 4.320 -0.007 0.000 0.219 318 A C 2.336 179.647 177.584 -0.456 0.000 1.182 318 A CA 2.116 53.876 52.037 -0.461 0.000 0.633 318 A CB -1.211 17.160 19.000 -1.049 0.000 0.819 318 A HN 0.596 nan 8.150 nan 0.000 0.448 319 L N -1.605 119.395 121.223 -0.371 0.000 2.044 319 L HA -0.104 4.232 4.340 -0.007 0.000 0.205 319 L C 2.811 179.548 176.870 -0.220 0.000 1.075 319 L CA 1.223 55.905 54.840 -0.263 0.000 0.747 319 L CB -0.410 41.510 42.059 -0.232 0.000 0.903 319 L HN 0.311 nan 8.230 nan 0.000 0.435 320 R N -0.376 119.984 120.500 -0.233 0.000 2.200 320 R HA -0.181 4.155 4.340 -0.007 0.000 0.234 320 R C 2.283 178.374 176.300 -0.347 0.000 1.127 320 R CA 1.064 57.033 56.100 -0.219 0.000 0.989 320 R CB -0.199 29.992 30.300 -0.181 0.000 0.869 320 R HN 0.251 nan 8.270 nan 0.000 0.459 321 R N -1.021 119.144 120.500 -0.557 0.000 2.240 321 R HA -0.089 4.246 4.340 -0.007 0.000 0.203 321 R C 1.480 177.303 176.300 -0.793 0.000 1.011 321 R CA 1.040 56.715 56.100 -0.708 0.000 1.007 321 R CB 0.116 29.864 30.300 -0.920 0.000 0.911 321 R HN 0.252 nan 8.270 nan 0.000 0.468 322 H N -1.777 116.763 119.070 -0.884 0.000 2.545 322 H HA 0.218 4.769 4.556 -0.007 0.000 0.283 322 H C -0.557 174.409 175.328 -0.604 0.000 0.997 322 H CA 0.475 56.050 56.048 -0.788 0.000 1.269 322 H CB 0.373 29.631 29.762 -0.841 0.000 1.451 322 H HN -0.009 nan 8.280 nan 0.000 0.508 323 Y N 0.031 120.212 120.300 -0.197 0.000 2.568 323 Y HA 0.578 5.124 4.550 -0.007 0.000 0.327 323 Y C 0.618 176.414 175.900 -0.174 0.000 1.163 323 Y CA -0.527 57.464 58.100 -0.182 0.000 1.219 323 Y CB 0.978 39.359 38.460 -0.133 0.000 1.308 323 Y HN 0.201 nan 8.280 nan 0.000 0.503 324 E N -0.558 119.675 120.200 0.055 0.000 2.212 324 E HA 0.504 4.850 4.350 -0.007 0.000 0.270 324 E C 0.783 177.368 176.600 -0.024 0.000 0.956 324 E CA -0.763 55.629 56.400 -0.014 0.000 0.825 324 E CB 1.021 30.706 29.700 -0.025 0.000 1.167 324 E HN 1.227 nan 8.360 nan 0.000 0.400 325 G N -0.353 108.427 108.800 -0.034 0.000 2.168 325 G HA2 -0.217 3.739 3.960 -0.007 0.000 0.263 325 G HA3 -0.217 3.739 3.960 -0.007 0.000 0.263 325 G C 0.581 175.446 174.900 -0.058 0.000 0.977 325 G CA 0.279 45.353 45.100 -0.043 0.000 0.659 325 G HN 1.322 nan 8.290 nan 0.000 0.533 326 V N 1.427 121.313 119.914 -0.046 0.000 2.485 326 V HA 0.399 4.515 4.120 -0.007 0.000 0.287 326 V C 0.535 176.641 176.094 0.020 0.000 1.022 326 V CA 0.258 62.541 62.300 -0.028 0.000 1.067 326 V CB 1.232 33.059 31.823 0.007 0.000 0.967 326 V HN 0.364 nan 8.190 nan 0.000 0.479 327 E N 3.226 123.445 120.200 0.032 0.000 2.334 327 E HA 0.442 4.788 4.350 -0.007 0.000 0.256 327 E C 0.960 177.580 176.600 0.032 0.000 0.958 327 E CA -0.920 55.503 56.400 0.037 0.000 0.821 327 E CB 1.531 31.238 29.700 0.010 0.000 1.269 327 E HN 0.374 nan 8.360 nan 0.000 0.413 328 L N 0.821 122.027 121.223 -0.028 0.000 2.261 328 L HA -0.181 4.154 4.340 -0.007 0.000 0.216 328 L C 1.326 177.996 176.870 -0.334 0.000 1.114 328 L CA 1.352 56.085 54.840 -0.177 0.000 0.777 328 L CB -0.241 41.769 42.059 -0.083 0.000 0.910 328 L HN 0.462 nan 8.230 nan 0.000 0.440 329 D N -2.821 117.493 120.400 -0.144 0.000 2.369 329 D HA -0.045 4.590 4.640 -0.007 0.000 0.211 329 D C 1.497 177.814 176.300 0.028 0.000 1.077 329 D CA 0.297 54.248 54.000 -0.081 0.000 0.842 329 D CB -0.145 40.658 40.800 0.006 0.000 0.947 329 D HN 0.106 nan 8.370 nan 0.000 0.509 330 T N 0.121 114.701 114.554 0.043 0.000 2.977 330 T HA -0.068 4.278 4.350 -0.007 0.000 0.271 330 T C 0.200 175.119 174.700 0.366 0.000 1.105 330 T CA 1.083 63.287 62.100 0.173 0.000 1.116 330 T CB -0.484 68.428 68.868 0.075 0.000 0.878 330 T HN 0.517 nan 8.240 nan 0.000 0.509 331 Y N -1.970 118.424 120.300 0.157 0.000 2.689 331 Y HA 0.678 5.224 4.550 -0.007 0.000 0.333 331 Y C -0.854 175.106 175.900 0.100 0.000 1.208 331 Y CA -1.639 56.557 58.100 0.161 0.000 1.055 331 Y CB 1.202 39.750 38.460 0.147 0.000 1.304 331 Y HN -0.229 nan 8.280 nan 0.000 0.455 332 T N 2.903 117.521 114.554 0.107 0.000 2.900 332 T HA 0.803 5.148 4.350 -0.007 0.000 0.295 332 T C -1.086 173.776 174.700 0.271 0.000 1.044 332 T CA -0.649 61.474 62.100 0.037 0.000 0.995 332 T CB 0.860 69.667 68.868 -0.102 0.000 1.072 332 T HN 1.015 nan 8.240 nan 0.000 0.473 333 M N 3.523 123.270 119.600 0.245 0.000 2.644 333 M HA 0.715 5.191 4.480 -0.007 0.000 0.273 333 M C -1.930 174.460 176.300 0.151 0.000 1.253 333 M CA -1.098 54.361 55.300 0.264 0.000 0.852 333 M CB 2.245 34.987 32.600 0.236 0.000 1.708 333 M HN 0.594 nan 8.290 nan 0.000 0.471 334 I N 1.830 122.411 120.570 0.019 0.000 2.619 334 I HA 0.768 4.934 4.170 -0.007 0.000 0.292 334 I C -1.178 174.844 176.117 -0.157 0.000 1.100 334 I CA -0.106 61.119 61.300 -0.125 0.000 1.043 334 I CB 2.266 40.069 38.000 -0.328 0.000 1.239 334 I HN 1.065 nan 8.210 nan 0.000 0.420 335 S N 5.363 121.111 115.700 0.080 0.000 2.627 335 S HA 0.573 5.039 4.470 -0.007 0.000 0.283 335 S C -1.519 173.347 174.600 0.443 0.000 1.127 335 S CA -0.554 57.820 58.200 0.290 0.000 0.863 335 S CB 1.833 65.138 63.200 0.176 0.000 1.121 335 S HN 0.642 nan 8.310 nan 0.000 0.479 336 Y N 1.100 121.608 120.300 0.346 0.000 2.445 336 Y HA 0.517 5.062 4.550 -0.008 0.000 0.332 336 Y C 0.883 176.845 175.900 0.103 0.000 1.037 336 Y CA 0.523 58.734 58.100 0.185 0.000 1.296 336 Y CB 0.526 39.010 38.460 0.039 0.000 1.099 336 Y HN 1.489 nan 8.280 nan 0.000 0.496 337 G N 4.135 113.054 108.800 0.198 0.000 2.591 337 G HA2 -0.485 3.470 3.960 -0.007 0.000 0.298 337 G HA3 -0.485 3.470 3.960 -0.007 0.000 0.298 337 G C 0.647 175.564 174.900 0.029 0.000 1.195 337 G CA 1.021 46.249 45.100 0.213 0.000 0.989 337 G HN 0.776 nan 8.290 nan 0.000 0.551 338 D N 0.669 120.998 120.400 -0.117 0.000 2.323 338 D HA 0.168 4.804 4.640 -0.007 0.000 0.209 338 D C 0.766 176.945 176.300 -0.202 0.000 0.973 338 D CA 0.863 54.439 54.000 -0.708 0.000 0.874 338 D CB -0.013 40.493 40.800 -0.490 0.000 0.930 338 D HN 0.409 nan 8.370 nan 0.000 0.521 339 D N 0.457 120.885 120.400 0.047 0.000 2.390 339 D HA 0.249 4.885 4.640 -0.007 0.000 0.249 339 D C -0.427 176.113 176.300 0.399 0.000 1.144 339 D CA -0.142 53.977 54.000 0.200 0.000 0.880 339 D CB 0.668 41.527 40.800 0.099 0.000 1.182 339 D HN 0.262 nan 8.370 nan 0.000 0.451 340 I N 2.514 123.289 120.570 0.342 0.000 2.692 340 I HA 0.316 4.482 4.170 -0.007 0.000 0.293 340 I C -1.746 174.343 176.117 -0.046 0.000 1.200 340 I CA -0.702 60.697 61.300 0.166 0.000 1.036 340 I CB 1.984 40.070 38.000 0.144 0.000 1.258 340 I HN 0.042 nan 8.210 nan 0.000 0.421 341 V N 7.310 127.013 119.914 -0.352 0.000 2.540 341 V HA 0.567 4.683 4.120 -0.007 0.000 0.302 341 V C -0.287 175.620 176.094 -0.312 0.000 1.035 341 V CA -0.467 61.553 62.300 -0.467 0.000 0.873 341 V CB 1.878 33.133 31.823 -0.947 0.000 0.992 341 V HN 0.514 nan 8.190 nan 0.000 0.428 342 V N 2.849 122.691 119.914 -0.120 0.000 2.919 342 V HA 1.033 5.149 4.120 -0.007 0.000 0.316 342 V C 0.084 176.327 176.094 0.248 0.000 1.077 342 V CA -0.467 61.912 62.300 0.132 0.000 0.977 342 V CB 1.865 33.788 31.823 0.168 0.000 1.039 342 V HN 1.130 nan 8.190 nan 0.000 0.441 343 A N 1.529 124.564 122.820 0.358 0.000 2.599 343 A HA 0.899 5.215 4.320 -0.007 0.000 0.294 343 A C -0.813 176.917 177.584 0.243 0.000 1.055 343 A CA -0.181 52.006 52.037 0.250 0.000 0.683 343 A CB 1.926 20.934 19.000 0.012 0.000 1.278 343 A HN 1.179 nan 8.150 nan 0.000 0.412 344 S N -0.684 115.239 115.700 0.372 0.000 2.586 344 S HA 0.467 4.932 4.470 -0.007 0.000 0.277 344 S C -1.049 173.815 174.600 0.440 0.000 1.131 344 S CA -0.249 58.262 58.200 0.518 0.000 0.848 344 S CB 1.328 64.940 63.200 0.686 0.000 1.091 344 S HN 0.606 nan 8.310 nan 0.000 0.453 345 D N 0.867 121.467 120.400 0.332 0.000 2.333 345 D HA 0.138 4.773 4.640 -0.007 0.000 0.208 345 D C -0.133 176.160 176.300 -0.011 0.000 0.984 345 D CA 0.737 54.783 54.000 0.075 0.000 0.873 345 D CB 0.063 40.810 40.800 -0.088 0.000 0.935 345 D HN 0.488 nan 8.370 nan 0.000 0.521 346 Y N 1.431 121.847 120.300 0.193 0.000 2.397 346 Y HA 0.066 4.612 4.550 -0.007 0.000 0.335 346 Y C 0.816 176.855 175.900 0.232 0.000 1.213 346 Y CA -0.177 58.008 58.100 0.142 0.000 1.391 346 Y CB 0.531 39.028 38.460 0.062 0.000 1.293 346 Y HN -0.270 nan 8.280 nan 0.000 0.557 347 D N 3.122 123.719 120.400 0.327 0.000 2.713 347 D HA 0.175 4.810 4.640 -0.007 0.000 0.229 347 D C -0.459 176.052 176.300 0.350 0.000 1.136 347 D CA 0.029 54.233 54.000 0.340 0.000 1.010 347 D CB -0.517 40.420 40.800 0.228 0.000 1.084 347 D HN 0.320 nan 8.370 nan 0.000 0.495 348 L N 0.342 121.801 121.223 0.393 0.000 2.490 348 L HA 0.080 4.416 4.340 -0.007 0.000 0.274 348 L C 0.955 177.984 176.870 0.264 0.000 1.201 348 L CA 0.036 55.000 54.840 0.206 0.000 0.869 348 L CB 0.408 42.439 42.059 -0.047 0.000 1.123 348 L HN -0.006 nan 8.230 nan 0.000 0.484 349 D N 2.213 122.755 120.400 0.238 0.000 2.494 349 D HA 0.119 4.754 4.640 -0.007 0.000 0.217 349 D C 0.697 176.931 176.300 -0.110 0.000 1.153 349 D CA -0.171 53.908 54.000 0.132 0.000 0.954 349 D CB 0.426 41.301 40.800 0.126 0.000 1.034 349 D HN 0.306 nan 8.370 nan 0.000 0.518 350 F N 1.579 121.351 119.950 -0.297 0.000 2.216 350 F HA -0.095 4.427 4.527 -0.008 0.000 0.300 350 F C 2.272 177.904 175.800 -0.280 0.000 1.085 350 F CA 0.849 58.500 58.000 -0.583 0.000 1.326 350 F CB -0.039 38.140 39.000 -1.369 0.000 1.027 350 F HN 0.371 nan 8.300 nan 0.000 0.497 351 E N 0.482 120.791 120.200 0.182 0.000 2.085 351 E HA -0.214 4.132 4.350 -0.007 0.000 0.194 351 E C 2.199 178.808 176.600 0.015 0.000 0.994 351 E CA 1.479 58.014 56.400 0.225 0.000 0.801 351 E CB -0.312 29.511 29.700 0.206 0.000 0.743 351 E HN 0.254 nan 8.360 nan 0.000 0.453 352 A N 0.309 123.061 122.820 -0.114 0.000 2.015 352 A HA -0.056 4.260 4.320 -0.007 0.000 0.219 352 A C 2.159 179.507 177.584 -0.394 0.000 1.163 352 A CA 0.936 52.800 52.037 -0.288 0.000 0.646 352 A CB -0.536 18.189 19.000 -0.459 0.000 0.806 352 A HN 0.348 nan 8.150 nan 0.000 0.448 353 L N -0.669 120.350 121.223 -0.341 0.000 2.265 353 L HA -0.179 4.157 4.340 -0.007 0.000 0.215 353 L C 2.457 179.374 176.870 0.078 0.000 1.117 353 L CA 1.590 56.340 54.840 -0.150 0.000 0.782 353 L CB -0.461 41.438 42.059 -0.265 0.000 0.914 353 L HN 0.510 nan 8.230 nan 0.000 0.441 354 K N 0.768 121.171 120.400 0.005 0.000 2.074 354 K HA -0.174 4.142 4.320 -0.007 0.000 0.209 354 K C -0.518 176.108 176.600 0.044 0.000 1.048 354 K CA 1.596 57.925 56.287 0.070 0.000 0.926 354 K CB -0.660 31.873 32.500 0.055 0.000 0.713 354 K HN 0.191 nan 8.250 nan 0.000 0.444 355 P HA -0.128 nan 4.420 nan 0.000 0.217 355 P C 0.509 177.723 177.300 -0.143 0.000 1.150 355 P CA 1.544 64.538 63.100 -0.177 0.000 0.832 355 P CB -0.146 31.361 31.700 -0.322 0.000 0.787 356 H N -1.571 117.518 119.070 0.032 0.000 2.353 356 H HA -0.074 4.478 4.556 -0.007 0.000 0.300 356 H C 1.805 177.166 175.328 0.055 0.000 1.090 356 H CA 1.068 57.119 56.048 0.006 0.000 1.327 356 H CB -0.971 28.708 29.762 -0.138 0.000 1.383 356 H HN 0.068 nan 8.280 nan 0.000 0.508 357 F N 1.061 121.081 119.950 0.116 0.000 2.269 357 F HA -0.141 4.381 4.527 -0.008 0.000 0.301 357 F C 2.294 178.095 175.800 0.001 0.000 1.082 357 F CA 0.900 58.937 58.000 0.062 0.000 1.360 357 F CB -0.006 39.034 39.000 0.066 0.000 1.041 357 F HN -0.025 nan 8.300 nan 0.000 0.512 358 K N 0.433 120.938 120.400 0.175 0.000 2.148 358 K HA -0.107 4.209 4.320 -0.007 0.000 0.204 358 K C 2.290 178.909 176.600 0.032 0.000 1.050 358 K CA 1.351 57.685 56.287 0.079 0.000 0.942 358 K CB -0.680 31.845 32.500 0.042 0.000 0.724 358 K HN 0.353 nan 8.250 nan 0.000 0.446 359 S N 0.414 116.146 115.700 0.053 0.000 2.419 359 S HA -0.088 4.378 4.470 -0.007 0.000 0.233 359 S C 1.819 176.379 174.600 -0.067 0.000 1.016 359 S CA 0.786 59.008 58.200 0.037 0.000 0.974 359 S CB -0.326 62.965 63.200 0.153 0.000 0.786 359 S HN 0.258 nan 8.310 nan 0.000 0.492 360 L N 0.768 121.902 121.223 -0.149 0.000 2.592 360 L HA 0.380 4.716 4.340 -0.007 0.000 0.227 360 L C 1.846 178.583 176.870 -0.221 0.000 1.127 360 L CA 0.299 54.948 54.840 -0.319 0.000 0.884 360 L CB -0.426 41.264 42.059 -0.615 0.000 1.065 360 L HN 0.576 nan 8.230 nan 0.000 0.457 361 G N -0.695 108.042 108.800 -0.105 0.000 2.176 361 G HA2 -0.216 3.739 3.960 -0.007 0.000 0.253 361 G HA3 -0.216 3.739 3.960 -0.007 0.000 0.253 361 G C 0.201 175.093 174.900 -0.013 0.000 0.979 361 G CA -0.288 44.776 45.100 -0.060 0.000 0.641 361 G HN 0.292 nan 8.290 nan 0.000 0.530 362 Q N 0.908 120.727 119.800 0.032 0.000 2.290 362 Q HA 0.546 4.882 4.340 -0.007 0.000 0.259 362 Q C -0.328 175.804 176.000 0.219 0.000 0.941 362 Q CA 0.026 55.944 55.803 0.191 0.000 0.912 362 Q CB 1.585 30.542 28.738 0.365 0.000 1.244 362 Q HN 0.224 nan 8.270 nan 0.000 0.441 363 T N 3.991 118.661 114.554 0.192 0.000 2.743 363 T HA 0.549 4.894 4.350 -0.007 0.000 0.292 363 T C 0.561 175.279 174.700 0.031 0.000 0.972 363 T CA -0.481 61.679 62.100 0.101 0.000 0.967 363 T CB 0.069 68.979 68.868 0.070 0.000 0.926 363 T HN 0.464 nan 8.240 nan 0.000 0.459 364 I N 1.384 121.893 120.570 -0.102 0.000 2.498 364 I HA 0.882 5.048 4.170 -0.007 0.000 0.301 364 I C 0.069 176.179 176.117 -0.010 0.000 0.984 364 I CA -0.715 60.449 61.300 -0.226 0.000 1.204 364 I CB 2.011 39.666 38.000 -0.575 0.000 1.362 364 I HN 0.606 nan 8.210 nan 0.000 0.471 365 T N 1.568 116.112 114.554 -0.016 0.000 2.816 365 T HA 0.625 4.970 4.350 -0.007 0.000 0.299 365 T C -3.128 171.386 174.700 -0.310 0.000 1.230 365 T CA -1.877 60.105 62.100 -0.196 0.000 1.007 365 T CB 1.692 70.462 68.868 -0.164 0.000 1.289 365 T HN 0.461 nan 8.240 nan 0.000 0.508 366 P HA 0.447 nan 4.420 nan 0.000 0.286 366 P C 0.801 178.000 177.300 -0.168 0.000 1.269 366 P CA -0.492 62.293 63.100 -0.524 0.000 0.787 366 P CB 0.856 32.109 31.700 -0.745 0.000 0.920 367 A N 3.359 126.163 122.820 -0.027 0.000 1.903 367 A HA -0.211 4.105 4.320 -0.007 0.000 0.219 367 A C 1.207 178.792 177.584 0.001 0.000 1.191 367 A CA 1.450 53.490 52.037 0.004 0.000 0.638 367 A CB -1.526 17.502 19.000 0.046 0.000 0.823 367 A HN 0.513 nan 8.150 nan 0.000 0.451 368 D N 1.233 121.646 120.400 0.022 0.000 2.497 368 D HA 0.040 4.676 4.640 -0.007 0.000 0.285 368 D C 0.470 176.768 176.300 -0.003 0.000 1.452 368 D CA 0.403 54.431 54.000 0.046 0.000 1.132 368 D CB -0.278 40.583 40.800 0.102 0.000 1.132 368 D HN 0.202 nan 8.370 nan 0.000 0.555 369 K N 0.912 121.316 120.400 0.007 0.000 2.606 369 K HA -0.235 4.080 4.320 -0.007 0.000 0.165 369 K C 0.785 177.360 176.600 -0.042 0.000 1.396 369 K CA 1.174 57.456 56.287 -0.008 0.000 0.839 369 K CB -1.550 30.952 32.500 0.003 0.000 0.596 369 K HN 0.531 nan 8.250 nan 0.000 1.010 370 S N 0.810 116.485 115.700 -0.041 0.000 2.871 370 S HA 0.007 4.472 4.470 -0.007 0.000 0.254 370 S C 0.331 174.891 174.600 -0.067 0.000 1.088 370 S CA 0.103 58.267 58.200 -0.060 0.000 1.166 370 S CB -0.170 63.003 63.200 -0.045 0.000 0.826 370 S HN 0.435 nan 8.310 nan 0.000 0.471 371 D N 2.274 122.630 120.400 -0.073 0.000 2.335 371 D HA 0.005 4.640 4.640 -0.007 0.000 0.236 371 D C 0.387 176.638 176.300 -0.082 0.000 1.297 371 D CA 0.006 53.970 54.000 -0.061 0.000 0.906 371 D CB 0.625 41.398 40.800 -0.045 0.000 1.164 371 D HN 0.080 nan 8.370 nan 0.000 0.469 372 K N 1.305 121.673 120.400 -0.054 0.000 3.000 372 K HA 0.403 4.719 4.320 -0.007 0.000 0.265 372 K C 0.745 177.309 176.600 -0.060 0.000 1.260 372 K CA 0.083 56.342 56.287 -0.047 0.000 1.209 372 K CB -0.911 31.579 32.500 -0.017 0.000 1.484 372 K HN 0.610 nan 8.250 nan 0.000 0.283 373 G N 0.671 109.391 108.800 -0.134 0.000 2.757 373 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.638 373 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.638 373 G C -0.674 174.116 174.900 -0.182 0.000 1.344 373 G CA -1.076 43.920 45.100 -0.174 0.000 0.855 373 G HN 0.240 nan 8.290 nan 0.000 0.537 374 F N 0.061 120.031 119.950 0.034 0.000 2.484 374 F HA 0.463 4.985 4.527 -0.008 0.000 0.360 374 F C 1.451 177.293 175.800 0.070 0.000 1.101 374 F CA 0.598 58.638 58.000 0.067 0.000 1.251 374 F CB 1.118 40.205 39.000 0.144 0.000 1.132 374 F HN 0.638 nan 8.300 nan 0.000 0.570 375 V N 1.686 121.694 119.914 0.155 0.000 3.113 375 V HA 0.704 4.820 4.120 -0.007 0.000 0.316 375 V C -0.613 175.476 176.094 -0.008 0.000 1.125 375 V CA -1.259 61.067 62.300 0.044 0.000 1.026 375 V CB 1.790 33.565 31.823 -0.079 0.000 1.080 375 V HN 0.636 nan 8.190 nan 0.000 0.444 376 L N 0.941 122.169 121.223 0.008 0.000 2.400 376 L HA 0.778 5.113 4.340 -0.007 0.000 0.264 376 L C 1.474 178.282 176.870 -0.104 0.000 1.061 376 L CA 0.286 55.108 54.840 -0.030 0.000 0.799 376 L CB 1.274 43.386 42.059 0.089 0.000 1.240 376 L HN 1.232 nan 8.230 nan 0.000 0.461 377 G N -0.746 107.968 108.800 -0.145 0.000 2.162 377 G HA2 -0.244 3.712 3.960 -0.007 0.000 0.260 377 G HA3 -0.244 3.712 3.960 -0.007 0.000 0.260 377 G C 0.148 175.059 174.900 0.019 0.000 0.976 377 G CA -0.163 44.902 45.100 -0.058 0.000 0.655 377 G HN 0.602 nan 8.290 nan 0.000 0.533 378 H N 0.501 119.429 119.070 -0.237 0.000 2.757 378 H HA 0.613 5.164 4.556 -0.007 0.000 0.370 378 H C 0.800 176.020 175.328 -0.180 0.000 1.172 378 H CA 0.637 56.573 56.048 -0.186 0.000 1.426 378 H CB 1.314 30.953 29.762 -0.205 0.000 1.438 378 H HN 0.316 nan 8.280 nan 0.000 0.612 379 S N 0.576 116.256 115.700 -0.033 0.000 2.739 379 S HA 0.248 4.713 4.470 -0.007 0.000 0.306 379 S C 1.333 175.905 174.600 -0.048 0.000 1.115 379 S CA -0.696 57.483 58.200 -0.035 0.000 0.985 379 S CB 0.799 63.999 63.200 -0.000 0.000 1.133 379 S HN 0.512 nan 8.310 nan 0.000 0.541 380 I N 2.179 122.716 120.570 -0.055 0.000 2.394 380 I HA -0.043 4.123 4.170 -0.007 0.000 0.251 380 I C 2.219 178.343 176.117 0.011 0.000 1.136 380 I CA 2.260 63.463 61.300 -0.162 0.000 1.425 380 I CB -0.559 37.253 38.000 -0.314 0.000 1.079 380 I HN 0.890 nan 8.210 nan 0.000 0.425 381 T N -2.766 111.881 114.554 0.155 0.000 3.155 381 T HA -0.035 4.311 4.350 -0.007 0.000 0.264 381 T C 1.141 175.989 174.700 0.246 0.000 1.160 381 T CA 0.922 63.205 62.100 0.305 0.000 1.075 381 T CB -0.532 68.515 68.868 0.300 0.000 0.921 381 T HN 0.320 nan 8.240 nan 0.000 0.533 382 D N 1.155 121.627 120.400 0.120 0.000 2.389 382 D HA 0.163 4.799 4.640 -0.007 0.000 0.206 382 D C 1.068 177.442 176.300 0.125 0.000 1.055 382 D CA 0.146 54.184 54.000 0.063 0.000 0.856 382 D CB 0.675 41.372 40.800 -0.171 0.000 0.957 382 D HN 0.552 nan 8.370 nan 0.000 0.509 383 V N -1.356 118.642 119.914 0.140 0.000 3.096 383 V HA 0.678 4.794 4.120 -0.007 0.000 0.319 383 V C 0.231 176.414 176.094 0.149 0.000 1.082 383 V CA -0.480 61.892 62.300 0.120 0.000 1.022 383 V CB 1.784 33.625 31.823 0.029 0.000 1.103 383 V HN -0.214 nan 8.190 nan 0.000 0.455 384 T N 3.031 117.619 114.554 0.057 0.000 2.823 384 T HA 0.693 5.039 4.350 -0.007 0.000 0.279 384 T C -1.290 173.557 174.700 0.244 0.000 0.998 384 T CA 0.055 62.150 62.100 -0.008 0.000 0.994 384 T CB 1.046 69.807 68.868 -0.178 0.000 0.960 384 T HN 0.713 nan 8.240 nan 0.000 0.448 385 F N 3.745 123.766 119.950 0.118 0.000 2.561 385 F HA 0.478 5.000 4.527 -0.007 0.000 0.313 385 F C -0.058 175.863 175.800 0.200 0.000 1.126 385 F CA -1.702 56.398 58.000 0.167 0.000 0.918 385 F CB 0.785 39.927 39.000 0.236 0.000 1.199 385 F HN 0.536 nan 8.300 nan 0.000 0.444 386 L N 5.555 126.524 121.223 -0.424 0.000 3.737 386 L HA -0.374 3.962 4.340 -0.007 0.000 0.418 386 L C 0.607 177.342 176.870 -0.226 0.000 1.216 386 L CA 0.935 55.532 54.840 -0.405 0.000 0.915 386 L CB -1.699 40.062 42.059 -0.497 0.000 1.834 386 L HN 0.887 nan 8.230 nan 0.000 0.943 387 K N -2.326 117.988 120.400 -0.143 0.000 3.209 387 K HA -0.192 4.124 4.320 -0.007 0.000 0.289 387 K C 0.243 176.752 176.600 -0.153 0.000 1.191 387 K CA 1.534 57.742 56.287 -0.130 0.000 0.851 387 K CB -0.731 31.694 32.500 -0.125 0.000 1.242 387 K HN 0.571 nan 8.250 nan 0.000 0.480 388 R N -0.046 120.370 120.500 -0.140 0.000 2.599 388 R HA 0.410 4.746 4.340 -0.007 0.000 0.295 388 R C -0.572 175.667 176.300 -0.103 0.000 0.963 388 R CA -0.979 55.024 56.100 -0.162 0.000 0.883 388 R CB 1.110 31.174 30.300 -0.392 0.000 1.171 388 R HN 0.130 nan 8.270 nan 0.000 0.450 389 H N 0.931 119.956 119.070 -0.075 0.000 2.547 389 H HA 0.205 4.757 4.556 -0.007 0.000 0.362 389 H C -0.594 174.762 175.328 0.048 0.000 1.181 389 H CA 0.280 56.302 56.048 -0.042 0.000 1.376 389 H CB 0.604 30.158 29.762 -0.347 0.000 1.488 389 H HN 0.369 nan 8.280 nan 0.000 0.583 390 F N 2.145 122.313 119.950 0.363 0.000 2.335 390 F HA 0.207 4.730 4.527 -0.007 0.000 0.365 390 F C 0.196 176.320 175.800 0.540 0.000 1.122 390 F CA -0.401 57.875 58.000 0.459 0.000 1.151 390 F CB 0.203 39.315 39.000 0.187 0.000 1.282 390 F HN 0.468 nan 8.300 nan 0.000 0.513 391 H N 2.727 122.108 119.070 0.519 0.000 2.573 391 H HA 0.416 4.968 4.556 -0.007 0.000 0.351 391 H C -0.127 175.314 175.328 0.187 0.000 1.163 391 H CA -1.311 54.898 56.048 0.269 0.000 1.205 391 H CB 1.622 31.420 29.762 0.061 0.000 1.605 391 H HN 0.348 nan 8.280 nan 0.000 0.525 392 M N 1.701 121.365 119.600 0.106 0.000 2.162 392 M HA 0.017 4.492 4.480 -0.007 0.000 0.356 392 M C -0.181 176.087 176.300 -0.054 0.000 1.303 392 M CA -0.495 54.781 55.300 -0.040 0.000 1.116 392 M CB -0.053 32.595 32.600 0.081 0.000 1.632 392 M HN 0.573 nan 8.290 nan 0.000 0.469 393 D N 3.081 123.568 120.400 0.146 0.000 2.344 393 D HA -0.011 4.625 4.640 -0.007 0.000 0.253 393 D C 0.341 176.827 176.300 0.311 0.000 1.255 393 D CA 0.351 54.491 54.000 0.233 0.000 0.894 393 D CB -0.004 41.118 40.800 0.536 0.000 1.067 393 D HN 0.517 nan 8.370 nan 0.000 0.492 394 Y N 2.341 122.724 120.300 0.138 0.000 2.751 394 Y HA -0.014 4.531 4.550 -0.007 0.000 0.310 394 Y C 1.967 177.927 175.900 0.100 0.000 1.176 394 Y CA -0.259 57.888 58.100 0.079 0.000 1.360 394 Y CB 0.494 38.976 38.460 0.037 0.000 0.999 394 Y HN 0.547 nan 8.280 nan 0.000 0.532 395 G N -0.360 108.642 108.800 0.336 0.000 2.808 395 G HA2 -0.148 3.807 3.960 -0.007 0.000 0.210 395 G HA3 -0.148 3.807 3.960 -0.007 0.000 0.210 395 G C 1.539 176.609 174.900 0.283 0.000 1.177 395 G CA 0.692 45.973 45.100 0.301 0.000 0.853 395 G HN 0.320 nan 8.290 nan 0.000 0.625 396 T N -1.943 112.840 114.554 0.381 0.000 3.100 396 T HA 0.349 4.695 4.350 -0.007 0.000 0.253 396 T C 2.014 176.655 174.700 -0.100 0.000 1.118 396 T CA 1.085 63.349 62.100 0.273 0.000 1.058 396 T CB 0.135 69.381 68.868 0.631 0.000 0.953 396 T HN 1.440 nan 8.240 nan 0.000 0.515 397 G N 0.957 109.758 108.800 0.001 0.000 2.189 397 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.267 397 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.267 397 G C -0.086 174.693 174.900 -0.202 0.000 0.975 397 G CA 0.165 45.179 45.100 -0.144 0.000 0.644 397 G HN 0.570 nan 8.290 nan 0.000 0.537 398 F N 0.080 120.140 119.950 0.184 0.000 2.375 398 F HA 0.664 5.187 4.527 -0.007 0.000 0.333 398 F C 1.056 177.029 175.800 0.290 0.000 1.104 398 F CA -1.286 56.852 58.000 0.229 0.000 1.149 398 F CB 0.390 39.525 39.000 0.225 0.000 1.190 398 F HN 0.061 nan 8.300 nan 0.000 0.533 399 Y N 1.720 122.356 120.300 0.560 0.000 2.457 399 Y HA 0.258 4.804 4.550 -0.007 0.000 0.341 399 Y C 0.382 176.621 175.900 0.565 0.000 1.240 399 Y CA -0.048 58.366 58.100 0.523 0.000 1.437 399 Y CB 0.562 39.341 38.460 0.531 0.000 1.328 399 Y HN 0.417 nan 8.280 nan 0.000 0.588 400 K N 2.367 123.091 120.400 0.539 0.000 2.523 400 K HA 0.477 4.793 4.320 -0.007 0.000 0.257 400 K C -3.435 173.093 176.600 -0.119 0.000 0.932 400 K CA -2.281 54.043 56.287 0.061 0.000 0.812 400 K CB 2.505 34.741 32.500 -0.440 0.000 1.326 400 K HN 0.140 nan 8.250 nan 0.000 0.433 401 P HA 0.082 nan 4.420 nan 0.000 0.279 401 P C -0.523 176.470 177.300 -0.511 0.000 1.318 401 P CA -0.360 62.140 63.100 -0.999 0.000 0.819 401 P CB 0.820 31.595 31.700 -1.542 0.000 0.927 402 V N 5.912 125.665 119.914 -0.267 0.000 2.370 402 V HA 0.314 4.430 4.120 -0.007 0.000 0.283 402 V C 0.857 176.912 176.094 -0.065 0.000 1.023 402 V CA -0.458 61.761 62.300 -0.135 0.000 0.857 402 V CB 1.174 32.905 31.823 -0.154 0.000 0.985 402 V HN 0.497 nan 8.190 nan 0.000 0.443 403 M N 3.362 122.933 119.600 -0.049 0.000 2.288 403 M HA 0.570 5.045 4.480 -0.007 0.000 0.334 403 M C 0.519 176.830 176.300 0.019 0.000 1.150 403 M CA -0.314 54.975 55.300 -0.019 0.000 1.118 403 M CB 1.396 33.952 32.600 -0.073 0.000 1.501 403 M HN 0.712 nan 8.290 nan 0.000 0.462 404 A N 1.667 124.520 122.820 0.054 0.000 2.450 404 A HA 0.219 4.535 4.320 -0.007 0.000 0.255 404 A C 1.048 178.604 177.584 -0.047 0.000 1.096 404 A CA -0.281 51.774 52.037 0.031 0.000 0.778 404 A CB 0.202 19.256 19.000 0.090 0.000 1.031 404 A HN 0.977 nan 8.150 nan 0.000 0.494 405 S N 1.793 117.449 115.700 -0.073 0.000 2.381 405 S HA -0.197 4.269 4.470 -0.007 0.000 0.230 405 S C 2.118 176.605 174.600 -0.190 0.000 1.052 405 S CA 1.840 59.954 58.200 -0.144 0.000 1.068 405 S CB -0.215 62.901 63.200 -0.139 0.000 0.918 405 S HN 0.747 nan 8.310 nan 0.000 0.448 406 K N 0.867 121.199 120.400 -0.115 0.000 2.044 406 K HA -0.070 4.245 4.320 -0.007 0.000 0.210 406 K C 2.344 178.845 176.600 -0.166 0.000 1.049 406 K CA 1.587 57.822 56.287 -0.085 0.000 0.927 406 K CB -1.398 31.133 32.500 0.052 0.000 0.713 406 K HN 0.401 nan 8.250 nan 0.000 0.443 407 T N 2.401 116.869 114.554 -0.143 0.000 2.674 407 T HA -0.092 4.254 4.350 -0.007 0.000 0.265 407 T C 2.092 176.632 174.700 -0.267 0.000 1.039 407 T CA 1.187 63.148 62.100 -0.232 0.000 1.150 407 T CB -0.287 68.509 68.868 -0.119 0.000 0.864 407 T HN 0.106 nan 8.240 nan 0.000 0.427 408 L N 0.697 121.791 121.223 -0.215 0.000 2.079 408 L HA -0.158 4.177 4.340 -0.007 0.000 0.210 408 L C 2.739 179.450 176.870 -0.266 0.000 1.081 408 L CA 1.487 56.191 54.840 -0.226 0.000 0.752 408 L CB -0.615 41.309 42.059 -0.225 0.000 0.896 408 L HN 0.369 nan 8.230 nan 0.000 0.433 409 E N 0.030 120.020 120.200 -0.351 0.000 2.051 409 E HA -0.222 4.123 4.350 -0.007 0.000 0.192 409 E C 2.351 178.890 176.600 -0.101 0.000 0.991 409 E CA 1.149 57.324 56.400 -0.374 0.000 0.799 409 E CB -0.211 29.119 29.700 -0.617 0.000 0.748 409 E HN 0.513 nan 8.360 nan 0.000 0.449 410 A N 1.394 124.060 122.820 -0.256 0.000 1.883 410 A HA -0.206 4.109 4.320 -0.007 0.000 0.217 410 A C 2.205 179.760 177.584 -0.048 0.000 1.186 410 A CA 1.218 53.093 52.037 -0.269 0.000 0.624 410 A CB -0.708 17.575 19.000 -1.195 0.000 0.822 410 A HN 0.152 nan 8.150 nan 0.000 0.444 411 I N -0.486 120.003 120.570 -0.136 0.000 2.118 411 I HA -0.288 3.878 4.170 -0.007 0.000 0.241 411 I C 2.208 178.347 176.117 0.037 0.000 1.070 411 I CA 1.448 62.719 61.300 -0.049 0.000 1.327 411 I CB -0.288 37.650 38.000 -0.104 0.000 1.034 411 I HN 0.285 nan 8.210 nan 0.000 0.405 412 L N -0.400 120.842 121.223 0.032 0.000 2.465 412 L HA -0.090 4.245 4.340 -0.007 0.000 0.224 412 L C 2.247 179.245 176.870 0.213 0.000 1.145 412 L CA 0.533 55.439 54.840 0.110 0.000 0.834 412 L CB -0.300 41.852 42.059 0.155 0.000 0.944 412 L HN 0.120 nan 8.230 nan 0.000 0.451 413 S N -0.983 114.806 115.700 0.147 0.000 2.527 413 S HA 0.170 4.635 4.470 -0.007 0.000 0.222 413 S C 0.103 174.475 174.600 -0.380 0.000 0.985 413 S CA 0.372 58.530 58.200 -0.070 0.000 0.921 413 S CB 0.061 63.190 63.200 -0.118 0.000 0.772 413 S HN 0.113 nan 8.310 nan 0.000 0.529 414 F N 0.215 120.223 119.950 0.097 0.000 2.588 414 F HA 0.740 5.263 4.527 -0.007 0.000 0.310 414 F C -0.182 175.632 175.800 0.023 0.000 1.082 414 F CA -0.953 57.082 58.000 0.058 0.000 0.929 414 F CB 1.893 40.923 39.000 0.050 0.000 1.254 414 F HN -0.108 nan 8.300 nan 0.000 0.455 415 A N 2.095 125.036 122.820 0.202 0.000 2.583 415 A HA 0.644 4.959 4.320 -0.007 0.000 0.298 415 A C -1.195 176.433 177.584 0.073 0.000 1.055 415 A CA -0.920 51.171 52.037 0.090 0.000 0.714 415 A CB 1.223 20.237 19.000 0.023 0.000 1.277 415 A HN 0.794 nan 8.150 nan 0.000 0.406 416 R N 0.432 120.958 120.500 0.044 0.000 2.640 416 R HA 0.448 4.784 4.340 -0.007 0.000 0.270 416 R C 1.039 177.355 176.300 0.028 0.000 1.024 416 R CA 0.928 57.047 56.100 0.033 0.000 1.085 416 R CB 0.299 30.608 30.300 0.015 0.000 0.963 416 R HN 1.095 nan 8.270 nan 0.000 0.426 417 R N 2.216 122.736 120.500 0.034 0.000 2.538 417 R HA 0.200 4.536 4.340 -0.007 0.000 0.282 417 R C 1.218 177.537 176.300 0.030 0.000 1.009 417 R CA 0.457 56.579 56.100 0.037 0.000 1.063 417 R CB -0.906 29.417 30.300 0.037 0.000 0.945 417 R HN 1.048 nan 8.270 nan 0.000 0.414 418 G N 0.879 109.704 108.800 0.040 0.000 2.198 418 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.260 418 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.260 418 G C 0.721 175.630 174.900 0.015 0.000 1.025 418 G CA 1.659 46.782 45.100 0.038 0.000 0.769 418 G HN 2.103 nan 8.290 nan 0.000 0.507 419 T N -3.161 111.389 114.554 -0.007 0.000 3.170 419 T HA 0.484 4.830 4.350 -0.007 0.000 0.288 419 T C 1.957 176.604 174.700 -0.088 0.000 0.992 419 T CA 0.520 62.599 62.100 -0.034 0.000 0.909 419 T CB 0.031 68.881 68.868 -0.030 0.000 1.133 419 T HN 0.226 nan 8.240 nan 0.000 0.530 420 I N 0.830 121.323 120.570 -0.127 0.000 2.353 420 I HA -0.063 4.103 4.170 -0.007 0.000 0.248 420 I C 2.774 178.632 176.117 -0.432 0.000 1.119 420 I CA 0.980 62.093 61.300 -0.312 0.000 1.417 420 I CB -0.122 37.617 38.000 -0.436 0.000 1.078 420 I HN 0.254 nan 8.210 nan 0.000 0.421 421 Q N 1.231 120.867 119.800 -0.273 0.000 1.993 421 Q HA -0.227 4.108 4.340 -0.007 0.000 0.202 421 Q C 2.046 177.959 176.000 -0.145 0.000 0.984 421 Q CA 1.847 57.553 55.803 -0.162 0.000 0.837 421 Q CB -0.190 28.575 28.738 0.045 0.000 0.902 421 Q HN 0.317 nan 8.270 nan 0.000 0.423 422 E N 0.426 120.567 120.200 -0.098 0.000 2.077 422 E HA -0.196 4.150 4.350 -0.007 0.000 0.193 422 E C 1.882 178.420 176.600 -0.103 0.000 0.989 422 E CA 1.340 57.691 56.400 -0.081 0.000 0.800 422 E CB -0.331 29.336 29.700 -0.055 0.000 0.746 422 E HN 0.454 nan 8.360 nan 0.000 0.452 423 K N 0.899 121.222 120.400 -0.129 0.000 2.103 423 K HA -0.117 4.198 4.320 -0.007 0.000 0.207 423 K C 2.271 178.783 176.600 -0.146 0.000 1.048 423 K CA 0.912 57.122 56.287 -0.128 0.000 0.930 423 K CB -0.153 32.264 32.500 -0.137 0.000 0.716 423 K HN 0.042 nan 8.250 nan 0.000 0.444 424 L N 0.572 121.658 121.223 -0.228 0.000 2.027 424 L HA -0.158 4.177 4.340 -0.007 0.000 0.206 424 L C 2.409 179.203 176.870 -0.126 0.000 1.074 424 L CA 1.179 55.889 54.840 -0.216 0.000 0.745 424 L CB -0.339 41.486 42.059 -0.389 0.000 0.898 424 L HN 0.229 nan 8.230 nan 0.000 0.433 425 I N -0.852 119.636 120.570 -0.136 0.000 2.226 425 I HA -0.307 3.858 4.170 -0.007 0.000 0.245 425 I C 2.849 178.927 176.117 -0.065 0.000 1.100 425 I CA 1.500 62.735 61.300 -0.108 0.000 1.374 425 I CB -0.280 37.669 38.000 -0.084 0.000 1.057 425 I HN 0.277 nan 8.210 nan 0.000 0.413 426 S N 0.565 116.231 115.700 -0.056 0.000 2.355 426 S HA -0.110 4.355 4.470 -0.007 0.000 0.222 426 S C 2.063 176.655 174.600 -0.014 0.000 1.031 426 S CA 1.228 59.405 58.200 -0.040 0.000 0.993 426 S CB -0.319 62.853 63.200 -0.048 0.000 0.859 426 S HN 0.220 nan 8.310 nan 0.000 0.453 427 V N 2.342 122.261 119.914 0.008 0.000 2.594 427 V HA -0.051 4.065 4.120 -0.007 0.000 0.253 427 V C 2.928 179.135 176.094 0.189 0.000 1.069 427 V CA 1.469 63.803 62.300 0.057 0.000 1.082 427 V CB -1.374 30.467 31.823 0.030 0.000 0.680 427 V HN 0.642 nan 8.190 nan 0.000 0.469 428 A N 0.689 123.644 122.820 0.225 0.000 1.972 428 A HA -0.067 4.248 4.320 -0.007 0.000 0.219 428 A C 2.396 180.075 177.584 0.158 0.000 1.169 428 A CA 1.677 53.873 52.037 0.266 0.000 0.635 428 A CB -0.996 17.959 19.000 -0.075 0.000 0.810 428 A HN 0.527 nan 8.150 nan 0.000 0.446 429 G N -0.370 108.446 108.800 0.026 0.000 2.470 429 G HA2 -0.087 3.868 3.960 -0.007 0.000 0.220 429 G HA3 -0.087 3.868 3.960 -0.007 0.000 0.220 429 G C 1.433 176.274 174.900 -0.098 0.000 1.121 429 G CA 1.000 46.064 45.100 -0.060 0.000 0.766 429 G HN 0.466 nan 8.290 nan 0.000 0.553 430 L N -0.089 121.119 121.223 -0.025 0.000 2.202 430 L HA 0.194 4.529 4.340 -0.007 0.000 0.205 430 L C 3.131 179.999 176.870 -0.003 0.000 1.083 430 L CA 0.827 55.650 54.840 -0.028 0.000 0.790 430 L CB -0.174 41.861 42.059 -0.039 0.000 0.942 430 L HN 0.249 nan 8.230 nan 0.000 0.452 431 A N -0.471 122.403 122.820 0.091 0.000 2.081 431 A HA -0.058 4.258 4.320 -0.007 0.000 0.214 431 A C 2.309 180.056 177.584 0.272 0.000 1.158 431 A CA 0.853 53.002 52.037 0.186 0.000 0.724 431 A CB -0.529 18.629 19.000 0.264 0.000 0.826 431 A HN 0.150 nan 8.150 nan 0.000 0.463 432 V N 0.524 120.510 119.914 0.120 0.000 2.317 432 V HA -0.368 3.747 4.120 -0.007 0.000 0.251 432 V C 2.045 178.092 176.094 -0.080 0.000 1.065 432 V CA 2.893 65.120 62.300 -0.122 0.000 1.049 432 V CB -1.002 30.512 31.823 -0.515 0.000 0.651 432 V HN 0.801 nan 8.190 nan 0.000 0.450 433 H N -0.496 118.523 119.070 -0.085 0.000 2.568 433 H HA 0.021 4.573 4.556 -0.007 0.000 0.281 433 H C 2.103 177.411 175.328 -0.033 0.000 1.028 433 H CA 0.820 56.770 56.048 -0.162 0.000 1.199 433 H CB -0.040 29.532 29.762 -0.316 0.000 1.352 433 H HN 0.438 nan 8.280 nan 0.000 0.605 434 S N 0.222 116.003 115.700 0.135 0.000 2.631 434 S HA 0.221 4.687 4.470 -0.007 0.000 0.217 434 S C 0.842 175.498 174.600 0.092 0.000 0.958 434 S CA 0.335 58.596 58.200 0.102 0.000 0.920 434 S CB 0.111 63.358 63.200 0.079 0.000 0.776 434 S HN 0.805 nan 8.310 nan 0.000 0.517 435 G N 2.557 111.435 108.800 0.130 0.000 2.758 435 G HA2 -0.158 3.797 3.960 -0.007 0.000 0.686 435 G HA3 -0.158 3.797 3.960 -0.007 0.000 0.686 435 G C -2.118 172.688 174.900 -0.156 0.000 1.389 435 G CA -0.466 44.638 45.100 0.007 0.000 0.845 435 G HN 0.107 nan 8.290 nan 0.000 0.572 436 P HA -0.021 nan 4.420 nan 0.000 0.219 436 P C 0.926 178.102 177.300 -0.206 0.000 1.150 436 P CA 1.660 64.280 63.100 -0.799 0.000 0.814 436 P CB 0.167 31.298 31.700 -0.948 0.000 0.787 437 D N 0.049 120.372 120.400 -0.128 0.000 2.123 437 D HA -0.129 4.506 4.640 -0.007 0.000 0.200 437 D C 2.006 178.317 176.300 0.017 0.000 0.976 437 D CA 1.079 55.056 54.000 -0.037 0.000 0.831 437 D CB -0.299 40.476 40.800 -0.042 0.000 0.974 437 D HN 0.148 nan 8.370 nan 0.000 0.469 438 E N 0.035 120.247 120.200 0.021 0.000 2.152 438 E HA -0.149 4.196 4.350 -0.007 0.000 0.192 438 E C 1.930 178.576 176.600 0.076 0.000 0.983 438 E CA 0.504 56.918 56.400 0.022 0.000 0.818 438 E CB -0.367 29.335 29.700 0.004 0.000 0.758 438 E HN 0.318 nan 8.360 nan 0.000 0.467 439 Y N 1.065 121.392 120.300 0.044 0.000 2.128 439 Y HA -0.210 4.336 4.550 -0.007 0.000 0.284 439 Y C 2.408 178.468 175.900 0.266 0.000 1.154 439 Y CA 2.432 60.644 58.100 0.188 0.000 1.149 439 Y CB -0.124 38.484 38.460 0.246 0.000 0.976 439 Y HN -0.020 nan 8.280 nan 0.000 0.505 440 R N 0.389 121.035 120.500 0.243 0.000 2.092 440 R HA -0.168 4.168 4.340 -0.007 0.000 0.231 440 R C 2.565 178.937 176.300 0.120 0.000 1.119 440 R CA 1.456 57.664 56.100 0.179 0.000 0.970 440 R CB -0.375 30.015 30.300 0.150 0.000 0.864 440 R HN 0.351 nan 8.270 nan 0.000 0.440 441 R N 0.691 121.238 120.500 0.078 0.000 2.070 441 R HA -0.110 4.226 4.340 -0.007 0.000 0.233 441 R C 2.390 178.750 176.300 0.100 0.000 1.137 441 R CA 1.666 57.810 56.100 0.073 0.000 0.945 441 R CB -0.420 29.898 30.300 0.029 0.000 0.845 441 R HN 0.272 nan 8.270 nan 0.000 0.430 442 L N -0.364 120.841 121.223 -0.030 0.000 2.081 442 L HA -0.211 4.124 4.340 -0.007 0.000 0.212 442 L C 1.809 178.635 176.870 -0.072 0.000 1.080 442 L CA 1.526 56.269 54.840 -0.161 0.000 0.754 442 L CB -0.260 41.498 42.059 -0.502 0.000 0.893 442 L HN 0.243 nan 8.230 nan 0.000 0.433 443 F N -1.278 118.736 119.950 0.107 0.000 2.721 443 F HA 0.055 4.577 4.527 -0.007 0.000 0.301 443 F C 2.164 178.090 175.800 0.209 0.000 1.096 443 F CA -0.173 57.948 58.000 0.202 0.000 1.308 443 F CB 0.088 39.054 39.000 -0.056 0.000 1.086 443 F HN -0.047 nan 8.300 nan 0.000 0.587 444 E N 1.146 121.485 120.200 0.231 0.000 2.070 444 E HA -0.225 4.120 4.350 -0.007 0.000 0.197 444 E C -0.716 175.889 176.600 0.008 0.000 1.004 444 E CA 1.537 58.007 56.400 0.117 0.000 0.805 444 E CB -1.314 28.424 29.700 0.063 0.000 0.744 444 E HN 0.240 nan 8.360 nan 0.000 0.451 445 P HA -0.190 nan 4.420 nan 0.000 0.218 445 P C 0.498 177.535 177.300 -0.438 0.000 1.147 445 P CA 1.357 64.191 63.100 -0.445 0.000 0.827 445 P CB -0.081 31.110 31.700 -0.849 0.000 0.778 446 F N -2.207 117.806 119.950 0.105 0.000 2.749 446 F HA 0.109 4.632 4.527 -0.008 0.000 0.300 446 F C 1.356 177.261 175.800 0.175 0.000 1.103 446 F CA -0.169 57.962 58.000 0.218 0.000 1.342 446 F CB -0.478 38.699 39.000 0.295 0.000 1.098 446 F HN -0.225 nan 8.300 nan 0.000 0.586 447 Q N 0.898 120.830 119.800 0.221 0.000 2.315 447 Q HA 0.165 4.501 4.340 -0.007 0.000 0.289 447 Q C 1.417 177.461 176.000 0.073 0.000 1.044 447 Q CA 1.206 57.092 55.803 0.138 0.000 0.920 447 Q CB 0.438 29.230 28.738 0.090 0.000 1.214 447 Q HN 0.605 nan 8.270 nan 0.000 0.392 448 G N 1.981 110.810 108.800 0.048 0.000 2.179 448 G HA2 -0.278 3.677 3.960 -0.007 0.000 0.260 448 G HA3 -0.278 3.677 3.960 -0.007 0.000 0.260 448 G C 0.504 175.369 174.900 -0.059 0.000 0.977 448 G CA 0.548 45.645 45.100 -0.004 0.000 0.641 448 G HN 0.544 nan 8.290 nan 0.000 0.533 449 L N -2.372 118.803 121.223 -0.079 0.000 2.806 449 L HA 0.569 4.905 4.340 -0.007 0.000 0.242 449 L C 0.392 176.893 176.870 -0.616 0.000 1.068 449 L CA 0.057 54.697 54.840 -0.333 0.000 0.923 449 L CB 0.445 42.299 42.059 -0.342 0.000 1.364 449 L HN 0.104 nan 8.230 nan 0.000 0.511 450 F N -0.582 119.422 119.950 0.090 0.000 2.620 450 F HA 0.342 4.865 4.527 -0.007 0.000 0.320 450 F C 0.125 175.942 175.800 0.029 0.000 1.069 450 F CA -1.187 56.847 58.000 0.058 0.000 0.953 450 F CB 1.387 40.428 39.000 0.069 0.000 1.322 450 F HN -0.259 nan 8.300 nan 0.000 0.479 451 E N 1.738 122.058 120.200 0.200 0.000 2.180 451 E HA 0.413 4.759 4.350 -0.007 0.000 0.283 451 E C -1.339 175.275 176.600 0.023 0.000 1.061 451 E CA -0.354 56.095 56.400 0.082 0.000 0.861 451 E CB 0.463 30.192 29.700 0.049 0.000 1.056 451 E HN 0.408 nan 8.360 nan 0.000 0.407 452 I N 7.526 128.091 120.570 -0.009 0.000 2.312 452 I HA 0.245 4.411 4.170 -0.007 0.000 0.290 452 I C -2.062 173.993 176.117 -0.103 0.000 1.008 452 I CA -2.414 58.800 61.300 -0.144 0.000 1.226 452 I CB 1.146 39.053 38.000 -0.155 0.000 1.371 452 I HN 0.521 nan 8.210 nan 0.000 0.468 453 P HA 0.114 nan 4.420 nan 0.000 0.266 453 P C -0.374 176.954 177.300 0.047 0.000 1.195 453 P CA -0.342 62.734 63.100 -0.040 0.000 0.768 453 P CB 0.271 31.935 31.700 -0.060 0.000 0.838 454 S N 2.182 117.906 115.700 0.039 0.000 2.560 454 S HA -0.044 4.421 4.470 -0.007 0.000 0.284 454 S C 1.017 175.600 174.600 -0.028 0.000 1.327 454 S CA -0.346 57.899 58.200 0.074 0.000 1.055 454 S CB 0.048 63.276 63.200 0.047 0.000 0.868 454 S HN 0.515 nan 8.310 nan 0.000 0.506 455 Y N 3.659 123.832 120.300 -0.211 0.000 2.081 455 Y HA -0.258 4.287 4.550 -0.007 0.000 0.280 455 Y C 2.626 178.372 175.900 -0.257 0.000 1.163 455 Y CA 2.403 60.143 58.100 -0.600 0.000 1.135 455 Y CB -0.545 37.623 38.460 -0.486 0.000 0.970 455 Y HN 0.822 nan 8.280 nan 0.000 0.498 456 R N 1.099 121.579 120.500 -0.032 0.000 2.112 456 R HA -0.239 4.097 4.340 -0.007 0.000 0.242 456 R C 2.560 178.817 176.300 -0.071 0.000 1.137 456 R CA 2.604 58.694 56.100 -0.016 0.000 0.944 456 R CB -1.298 29.047 30.300 0.075 0.000 0.857 456 R HN 0.577 nan 8.270 nan 0.000 0.435 457 S N -0.141 115.518 115.700 -0.069 0.000 2.382 457 S HA -0.117 4.349 4.470 -0.007 0.000 0.228 457 S C 2.113 176.653 174.600 -0.100 0.000 1.027 457 S CA 1.467 59.633 58.200 -0.056 0.000 0.991 457 S CB -0.548 62.628 63.200 -0.039 0.000 0.823 457 S HN 0.413 nan 8.310 nan 0.000 0.469 458 L N -0.809 120.298 121.223 -0.194 0.000 2.217 458 L HA 0.049 4.384 4.340 -0.007 0.000 0.211 458 L C 2.581 179.332 176.870 -0.198 0.000 1.107 458 L CA 1.268 55.981 54.840 -0.212 0.000 0.783 458 L CB -0.619 41.273 42.059 -0.279 0.000 0.919 458 L HN 0.302 nan 8.230 nan 0.000 0.442 459 Y N 0.915 120.970 120.300 -0.407 0.000 2.163 459 Y HA -0.201 4.345 4.550 -0.007 0.000 0.288 459 Y C 2.368 178.277 175.900 0.015 0.000 1.136 459 Y CA 1.443 59.402 58.100 -0.236 0.000 1.147 459 Y CB -0.092 38.124 38.460 -0.406 0.000 0.987 459 Y HN -0.031 nan 8.280 nan 0.000 0.509 460 L N -0.116 121.121 121.223 0.024 0.000 2.079 460 L HA -0.260 4.075 4.340 -0.007 0.000 0.210 460 L C 2.722 179.549 176.870 -0.071 0.000 1.081 460 L CA 1.742 56.577 54.840 -0.008 0.000 0.752 460 L CB -0.571 41.514 42.059 0.043 0.000 0.896 460 L HN 0.188 nan 8.230 nan 0.000 0.433 461 R N -0.483 119.984 120.500 -0.055 0.000 2.081 461 R HA -0.245 4.090 4.340 -0.007 0.000 0.235 461 R C 2.280 178.551 176.300 -0.048 0.000 1.131 461 R CA 2.034 58.104 56.100 -0.049 0.000 0.960 461 R CB -0.416 29.863 30.300 -0.036 0.000 0.856 461 R HN 0.421 nan 8.270 nan 0.000 0.436 462 W N 0.681 121.846 121.300 -0.226 0.000 2.381 462 W HA -0.148 4.508 4.660 -0.007 0.000 0.301 462 W C 1.633 178.014 176.519 -0.231 0.000 1.205 462 W CA 1.205 58.431 57.345 -0.199 0.000 1.285 462 W CB -0.376 28.978 29.460 -0.176 0.000 1.133 462 W HN -0.144 nan 8.180 nan 0.000 0.521 463 V N 1.487 121.088 119.914 -0.522 0.000 2.255 463 V HA -0.393 3.722 4.120 -0.007 0.000 0.247 463 V C 2.195 177.993 176.094 -0.493 0.000 1.051 463 V CA 2.472 64.374 62.300 -0.663 0.000 1.018 463 V CB -1.596 30.001 31.823 -0.377 0.000 0.641 463 V HN 0.367 nan 8.190 nan 0.000 0.445 464 N N 0.508 119.031 118.700 -0.295 0.000 2.137 464 N HA -0.187 4.549 4.740 -0.007 0.000 0.190 464 N C 1.684 177.040 175.510 -0.256 0.000 1.017 464 N CA 1.713 54.632 53.050 -0.218 0.000 0.859 464 N CB -0.327 38.080 38.487 -0.133 0.000 1.002 464 N HN 0.459 nan 8.380 nan 0.000 0.428 465 A N 0.025 122.672 122.820 -0.288 0.000 1.845 465 A HA -0.106 4.209 4.320 -0.007 0.000 0.215 465 A C 2.399 179.756 177.584 -0.379 0.000 1.195 465 A CA 1.832 53.711 52.037 -0.263 0.000 0.616 465 A CB -1.276 17.617 19.000 -0.179 0.000 0.832 465 A HN 0.265 nan 8.150 nan 0.000 0.443 466 V N -2.198 117.316 119.914 -0.667 0.000 2.809 466 V HA 0.009 4.125 4.120 -0.007 0.000 0.256 466 V C 0.714 176.413 176.094 -0.658 0.000 1.080 466 V CA 1.620 63.478 62.300 -0.737 0.000 1.102 466 V CB -0.259 30.842 31.823 -1.202 0.000 0.705 466 V HN 0.941 nan 8.190 nan 0.000 0.475 467 C N -0.377 118.592 119.300 -0.552 0.000 2.965 467 C HA 0.431 4.887 4.460 -0.007 0.000 0.382 467 C C 1.587 176.432 174.990 -0.241 0.000 0.998 467 C CA -0.612 58.170 59.018 -0.394 0.000 1.289 467 C CB -0.328 27.083 27.740 -0.548 0.000 1.592 467 C HN 0.592 nan 8.230 nan 0.000 0.507 468 G N 1.986 110.685 108.800 -0.167 0.000 2.475 468 G HA2 -0.093 3.863 3.960 -0.007 0.000 0.220 468 G HA3 -0.093 3.863 3.960 -0.007 0.000 0.220 468 G C 1.055 175.926 174.900 -0.048 0.000 1.125 468 G CA 2.082 47.119 45.100 -0.105 0.000 0.755 468 G HN 1.070 nan 8.290 nan 0.000 0.565 469 D N 0.837 121.222 120.400 -0.024 0.000 2.194 469 D HA 0.320 4.956 4.640 -0.007 0.000 0.204 469 D C 2.680 179.021 176.300 0.068 0.000 0.964 469 D CA 1.615 55.637 54.000 0.037 0.000 0.846 469 D CB -0.469 40.359 40.800 0.047 0.000 0.962 469 D HN 0.493 nan 8.370 nan 0.000 0.490 470 A N 0.822 123.673 122.820 0.052 0.000 1.892 470 A HA 0.198 4.514 4.320 -0.007 0.000 0.218 470 A C 2.782 180.406 177.584 0.067 0.000 1.188 470 A CA 2.915 55.014 52.037 0.104 0.000 0.631 470 A CB -0.916 18.158 19.000 0.123 0.000 0.822 470 A HN 0.949 nan 8.150 nan 0.000 0.447 471 A N -0.303 122.517 122.820 0.001 0.000 1.858 471 A HA 0.154 4.469 4.320 -0.007 0.000 0.216 471 A C 2.549 180.173 177.584 0.066 0.000 1.190 471 A CA 2.325 54.370 52.037 0.014 0.000 0.617 471 A CB -1.188 17.786 19.000 -0.044 0.000 0.827 471 A HN 1.203 nan 8.150 nan 0.000 0.443 472 A N -0.633 122.210 122.820 0.038 0.000 1.978 472 A HA -0.026 4.289 4.320 -0.007 0.000 0.220 472 A C 2.184 179.806 177.584 0.063 0.000 1.170 472 A CA 1.505 53.555 52.037 0.023 0.000 0.636 472 A CB -0.550 18.466 19.000 0.026 0.000 0.810 472 A HN 0.480 nan 8.150 nan 0.000 0.448 473 L N -0.599 120.711 121.223 0.145 0.000 1.973 473 L HA -0.153 4.183 4.340 -0.007 0.000 0.208 473 L C 2.313 179.277 176.870 0.156 0.000 1.073 473 L CA 1.242 56.218 54.840 0.226 0.000 0.746 473 L CB -0.597 41.566 42.059 0.172 0.000 0.891 473 L HN 0.286 nan 8.230 nan 0.000 0.433 474 E N -0.407 119.855 120.200 0.104 0.000 2.433 474 E HA -0.276 4.069 4.350 -0.007 0.000 0.209 474 E C 1.562 178.108 176.600 -0.090 0.000 1.065 474 E CA 1.277 57.693 56.400 0.027 0.000 0.863 474 E CB -0.390 29.327 29.700 0.028 0.000 0.772 474 E HN 0.599 nan 8.360 nan 0.000 0.524 475 H N -1.719 117.346 119.070 -0.008 0.000 2.874 475 H HA 0.128 4.680 4.556 -0.007 0.000 0.264 475 H C 0.388 175.666 175.328 -0.084 0.000 1.007 475 H CA -0.092 55.919 56.048 -0.062 0.000 1.207 475 H CB 0.520 30.214 29.762 -0.113 0.000 1.487 475 H HN 0.248 nan 8.280 nan 0.000 0.505 476 H N 0.000 119.133 119.070 0.105 0.000 2.539 476 H HA 0.000 4.552 4.556 -0.007 0.000 0.296 476 H CA 0.000 56.088 56.048 0.067 0.000 1.023 476 H CB 0.000 29.791 29.762 0.049 0.000 1.292 476 H HN 0.000 nan 8.280 nan 0.000 0.496