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 3kms_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLIVDTRDVE ERVHVMRKTK LAPTVAHGVF NPEFGPAALS NKDPRLNEGV DATA SEQUENCE VLDEVIFSKH KSDTKMSAED KALFRRCAAD YASRLHSVLG TANAPLSIYE DATA SEQUENCE AIKGVDGLDA MEPDTAPGLP WALQGKRRGA LIDFENGTVG PEVEAALKLM DATA SEQUENCE EKREYKFACQ TFLKDEIRPM EKVRAGKTRI VDVLPVEHIL YTRMMIGRFC DATA SEQUENCE AQMHSNNGPQ IGSAVGCNPD VDWQRFGTHF AQYRNVWDVD YSAFDANHCS DATA SEQUENCE DAMNIMFEEV FRTEFGFHPN AEWILKTLVN TEHAYENKRI TVEGGMPSGC DATA SEQUENCE SATSIINTIL NNIYVLYALR RHYEGVELDT YTMISYGDDI VVASDYDLDF DATA SEQUENCE EALKPHFKSL GQTITPADKS DKGFVLGHSI TDVTFLKRHF HMDYGTGFYK DATA SEQUENCE PVMASKTLEA ILSFARRGTI QEKLISVAGL AVHSGPDEYR RLFEPFQGLF DATA SEQUENCE EIPSYRSLYL RWVNAVCGDA 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 3.953 3.960 -0.011 0.000 0.244 1 G C 0.000 174.984 174.900 0.141 0.000 0.946 1 G CA 0.000 45.209 45.100 0.182 0.000 0.502 2 L N 0.985 122.240 121.223 0.052 0.000 2.287 2 L HA 0.697 5.031 4.340 -0.011 0.000 0.287 2 L C -0.149 176.700 176.870 -0.034 0.000 1.022 2 L CA -0.703 54.147 54.840 0.016 0.000 0.814 2 L CB 0.950 43.010 42.059 0.003 0.000 1.217 2 L HN 0.410 nan 8.230 nan 0.000 0.420 3 I N 6.251 126.792 120.570 -0.048 0.000 2.436 3 I HA 0.049 4.212 4.170 -0.011 0.000 0.289 3 I C 1.119 177.197 176.117 -0.065 0.000 1.083 3 I CA -0.118 61.126 61.300 -0.093 0.000 1.372 3 I CB 0.974 38.913 38.000 -0.102 0.000 1.408 3 I HN 0.684 nan 8.210 nan 0.000 0.516 4 V N 1.133 121.006 119.914 -0.068 0.000 2.949 4 V HA 0.270 4.383 4.120 -0.011 0.000 0.245 4 V C 0.300 176.358 176.094 -0.059 0.000 1.086 4 V CA 0.616 62.884 62.300 -0.054 0.000 1.097 4 V CB 0.054 31.849 31.823 -0.047 0.000 0.762 4 V HN 0.719 nan 8.190 nan 0.000 0.470 5 D N -0.449 119.907 120.400 -0.074 0.000 2.990 5 D HA 0.520 5.154 4.640 -0.011 0.000 0.227 5 D C -1.185 175.058 176.300 -0.094 0.000 1.249 5 D CA 0.019 53.974 54.000 -0.074 0.000 0.891 5 D CB 2.305 43.064 40.800 -0.067 0.000 1.647 5 D HN 0.162 nan 8.370 nan 0.000 0.530 6 T N 2.626 117.125 114.554 -0.092 0.000 2.892 6 T HA 0.757 5.100 4.350 -0.011 0.000 0.311 6 T C -0.023 174.627 174.700 -0.082 0.000 1.033 6 T CA -0.564 61.471 62.100 -0.109 0.000 0.991 6 T CB 0.940 69.731 68.868 -0.130 0.000 0.981 6 T HN 0.471 nan 8.240 nan 0.000 0.457 7 R N 1.672 122.126 120.500 -0.076 0.000 2.514 7 R HA 0.698 5.031 4.340 -0.011 0.000 0.301 7 R C -0.913 175.356 176.300 -0.052 0.000 0.962 7 R CA -0.931 55.134 56.100 -0.059 0.000 0.882 7 R CB 0.202 30.468 30.300 -0.055 0.000 1.143 7 R HN 0.595 nan 8.270 nan 0.000 0.452 8 D N 1.434 121.809 120.400 -0.042 0.000 2.249 8 D HA 0.450 5.084 4.640 -0.011 0.000 0.246 8 D C 0.332 176.613 176.300 -0.031 0.000 1.114 8 D CA -0.064 53.916 54.000 -0.034 0.000 0.854 8 D CB 1.735 42.517 40.800 -0.030 0.000 1.132 8 D HN 0.550 nan 8.370 nan 0.000 0.461 9 V N 0.142 120.038 119.914 -0.030 0.000 3.113 9 V HA 0.506 4.620 4.120 -0.011 0.000 0.316 9 V C 1.215 177.294 176.094 -0.024 0.000 1.125 9 V CA -0.840 61.443 62.300 -0.028 0.000 1.026 9 V CB 2.005 33.810 31.823 -0.030 0.000 1.080 9 V HN 0.283 nan 8.190 nan 0.000 0.444 10 E N 0.940 121.128 120.200 -0.021 0.000 2.072 10 E HA -0.083 4.261 4.350 -0.011 0.000 0.191 10 E C 0.586 177.177 176.600 -0.015 0.000 0.985 10 E CA 1.335 57.724 56.400 -0.017 0.000 0.801 10 E CB -0.270 29.422 29.700 -0.013 0.000 0.750 10 E HN 0.866 nan 8.360 nan 0.000 0.452 11 E N 0.851 121.042 120.200 -0.015 0.000 2.351 11 E HA 0.082 4.425 4.350 -0.011 0.000 0.266 11 E C -0.383 176.206 176.600 -0.019 0.000 1.031 11 E CA 0.206 56.600 56.400 -0.009 0.000 0.911 11 E CB 0.652 30.347 29.700 -0.008 0.000 0.986 11 E HN 0.049 nan 8.360 nan 0.000 0.446 12 R N 2.985 123.476 120.500 -0.015 0.000 2.255 12 R HA 0.297 4.631 4.340 -0.011 0.000 0.326 12 R C -1.164 175.119 176.300 -0.028 0.000 0.986 12 R CA -0.578 55.486 56.100 -0.059 0.000 0.847 12 R CB 0.732 30.970 30.300 -0.102 0.000 1.111 12 R HN 0.333 nan 8.270 nan 0.000 0.452 13 V N 5.435 125.299 119.914 -0.083 0.000 2.353 13 V HA 0.109 4.223 4.120 -0.011 0.000 0.264 13 V C -0.178 175.819 176.094 -0.161 0.000 1.049 13 V CA -0.642 61.618 62.300 -0.067 0.000 0.896 13 V CB 0.454 32.233 31.823 -0.073 0.000 1.025 13 V HN 0.758 nan 8.190 nan 0.000 0.475 14 H N 3.260 122.227 119.070 -0.171 0.000 3.004 14 H HA 0.215 4.765 4.556 -0.010 0.000 0.316 14 H C 0.878 176.032 175.328 -0.290 0.000 1.014 14 H CA 0.695 56.629 56.048 -0.190 0.000 1.454 14 H CB 1.125 30.820 29.762 -0.111 0.000 1.472 14 H HN 0.525 nan 8.280 nan 0.000 0.571 15 V N -0.024 119.736 119.914 -0.256 0.000 3.229 15 V HA -0.018 4.095 4.120 -0.011 0.000 0.239 15 V C 1.795 177.798 176.094 -0.151 0.000 1.390 15 V CA -0.226 61.884 62.300 -0.317 0.000 1.231 15 V CB -0.004 31.567 31.823 -0.421 0.000 1.025 15 V HN 0.403 nan 8.190 nan 0.000 0.461 16 M N 1.419 120.947 119.600 -0.120 0.000 2.286 16 M HA 0.010 4.484 4.480 -0.011 0.000 0.262 16 M C 1.190 177.492 176.300 0.003 0.000 1.071 16 M CA 1.948 57.223 55.300 -0.041 0.000 1.091 16 M CB -1.326 31.249 32.600 -0.041 0.000 1.260 16 M HN 0.622 nan 8.290 nan 0.000 0.442 17 R N -0.842 119.669 120.500 0.018 0.000 3.829 17 R HA -0.169 4.165 4.340 -0.011 0.000 0.511 17 R C -0.276 176.044 176.300 0.032 0.000 0.243 17 R CA 0.446 56.568 56.100 0.037 0.000 1.594 17 R CB -0.866 29.465 30.300 0.053 0.000 1.067 17 R HN 0.227 nan 8.270 nan 0.000 0.536 18 K N 0.481 120.902 120.400 0.035 0.000 2.118 18 K HA 0.256 4.570 4.320 -0.011 0.000 0.254 18 K C -0.484 176.134 176.600 0.030 0.000 0.961 18 K CA -0.183 56.121 56.287 0.029 0.000 0.876 18 K CB 1.823 34.340 32.500 0.028 0.000 1.077 18 K HN 0.455 nan 8.250 nan 0.000 0.440 19 T N 1.837 116.404 114.554 0.022 0.000 2.916 19 T HA 0.095 4.438 4.350 -0.011 0.000 0.303 19 T C 0.408 175.125 174.700 0.027 0.000 1.025 19 T CA 0.265 62.375 62.100 0.017 0.000 1.142 19 T CB 0.278 69.142 68.868 -0.007 0.000 0.947 19 T HN 0.592 nan 8.240 nan 0.000 0.544 20 K N 3.532 123.951 120.400 0.031 0.000 2.404 20 K HA 0.247 4.561 4.320 -0.011 0.000 0.194 20 K C 0.033 176.661 176.600 0.048 0.000 1.023 20 K CA 0.063 56.373 56.287 0.038 0.000 1.094 20 K CB 0.224 32.747 32.500 0.038 0.000 0.841 20 K HN 0.519 nan 8.250 nan 0.000 0.523 21 L N 1.752 123.004 121.223 0.048 0.000 2.261 21 L HA 0.293 4.627 4.340 -0.011 0.000 0.289 21 L C -0.105 176.858 176.870 0.155 0.000 1.059 21 L CA -0.685 54.208 54.840 0.089 0.000 0.816 21 L CB 1.162 43.244 42.059 0.038 0.000 1.191 21 L HN -0.019 nan 8.230 nan 0.000 0.431 22 A N 5.814 128.733 122.820 0.166 0.000 2.312 22 A HA 0.818 5.132 4.320 -0.011 0.000 0.328 22 A C -2.508 175.166 177.584 0.151 0.000 1.158 22 A CA -1.762 50.363 52.037 0.146 0.000 0.821 22 A CB 0.677 19.725 19.000 0.080 0.000 1.170 22 A HN 0.392 nan 8.150 nan 0.000 0.490 23 P HA 0.221 nan 4.420 nan 0.000 0.271 23 P C 0.293 177.513 177.300 -0.133 0.000 1.216 23 P CA 0.183 63.130 63.100 -0.255 0.000 0.771 23 P CB 0.794 32.227 31.700 -0.445 0.000 0.864 24 T N -1.188 113.288 114.554 -0.131 0.000 2.849 24 T HA 0.148 4.492 4.350 -0.011 0.000 0.276 24 T C 1.163 175.801 174.700 -0.104 0.000 0.971 24 T CA -0.590 61.492 62.100 -0.029 0.000 0.949 24 T CB 0.354 69.283 68.868 0.101 0.000 1.093 24 T HN 0.101 nan 8.240 nan 0.000 0.545 25 V N 0.734 120.559 119.914 -0.148 0.000 2.594 25 V HA -0.026 4.087 4.120 -0.011 0.000 0.253 25 V C 2.662 178.507 176.094 -0.416 0.000 1.069 25 V CA 2.309 64.455 62.300 -0.256 0.000 1.082 25 V CB -1.430 30.245 31.823 -0.248 0.000 0.680 25 V HN 1.020 nan 8.190 nan 0.000 0.469 26 A N -1.308 121.189 122.820 -0.539 0.000 2.014 26 A HA -0.210 4.103 4.320 -0.011 0.000 0.218 26 A C 2.167 179.536 177.584 -0.357 0.000 1.163 26 A CA 1.397 53.092 52.037 -0.570 0.000 0.652 26 A CB -0.892 17.930 19.000 -0.297 0.000 0.808 26 A HN 0.789 nan 8.150 nan 0.000 0.449 27 H N 0.191 119.081 119.070 -0.299 0.000 2.352 27 H HA -0.140 4.409 4.556 -0.011 0.000 0.299 27 H C 2.127 177.337 175.328 -0.196 0.000 1.097 27 H CA 1.874 57.767 56.048 -0.258 0.000 1.311 27 H CB -0.341 29.196 29.762 -0.375 0.000 1.377 27 H HN 0.411 nan 8.280 nan 0.000 0.504 28 G N -0.295 108.440 108.800 -0.109 0.000 2.598 28 G HA2 -0.048 3.905 3.960 -0.011 0.000 0.215 28 G HA3 -0.048 3.905 3.960 -0.011 0.000 0.215 28 G C 1.656 176.427 174.900 -0.216 0.000 1.131 28 G CA 0.722 45.749 45.100 -0.121 0.000 0.785 28 G HN 0.359 nan 8.290 nan 0.000 0.539 29 V N -0.475 119.224 119.914 -0.359 0.000 2.581 29 V HA 0.174 4.287 4.120 -0.011 0.000 0.240 29 V C 2.081 177.951 176.094 -0.373 0.000 1.054 29 V CA 0.726 62.751 62.300 -0.458 0.000 1.076 29 V CB -0.424 30.944 31.823 -0.758 0.000 0.748 29 V HN 0.239 nan 8.190 nan 0.000 0.474 30 F N 0.161 120.011 119.950 -0.166 0.000 2.473 30 F HA 0.252 4.772 4.527 -0.011 0.000 0.294 30 F C 1.171 176.880 175.800 -0.152 0.000 1.103 30 F CA -0.446 57.470 58.000 -0.140 0.000 1.442 30 F CB -1.266 37.655 39.000 -0.132 0.000 1.097 30 F HN 0.179 nan 8.300 nan 0.000 0.547 31 N N 0.786 119.418 118.700 -0.112 0.000 2.669 31 N HA -0.155 4.579 4.740 -0.011 0.000 0.266 31 N C -2.660 172.816 175.510 -0.056 0.000 1.024 31 N CA -0.081 52.845 53.050 -0.207 0.000 0.766 31 N CB -0.947 37.469 38.487 -0.119 0.000 0.898 31 N HN 0.144 nan 8.380 nan 0.000 0.548 32 P HA 0.064 nan 4.420 nan 0.000 0.274 32 P C -0.436 177.003 177.300 0.232 0.000 1.231 32 P CA 0.044 63.274 63.100 0.217 0.000 0.790 32 P CB 0.686 32.594 31.700 0.347 0.000 0.951 33 E N 0.985 121.288 120.200 0.172 0.000 2.705 33 E HA 0.177 4.521 4.350 -0.011 0.000 0.272 33 E C -0.702 175.687 176.600 -0.353 0.000 1.528 33 E CA 0.167 56.513 56.400 -0.090 0.000 1.750 33 E CB -0.642 28.935 29.700 -0.205 0.000 1.439 33 E HN 0.367 nan 8.360 nan 0.000 0.449 34 F N -0.614 119.409 119.950 0.123 0.000 2.613 34 F HA 0.693 5.213 4.527 -0.011 0.000 0.310 34 F C 0.650 176.545 175.800 0.159 0.000 1.085 34 F CA -0.872 57.198 58.000 0.117 0.000 0.945 34 F CB 2.395 41.478 39.000 0.137 0.000 1.298 34 F HN -0.063 nan 8.300 nan 0.000 0.455 35 G N 0.896 109.767 108.800 0.118 0.000 2.576 35 G HA2 0.576 4.529 3.960 -0.011 0.000 0.290 35 G HA3 0.576 4.529 3.960 -0.011 0.000 0.290 35 G C -3.471 171.224 174.900 -0.342 0.000 1.442 35 G CA -1.499 43.466 45.100 -0.225 0.000 0.792 35 G HN 0.207 nan 8.290 nan 0.000 0.491 36 P HA 0.377 nan 4.420 nan 0.000 0.265 36 P C 0.351 177.572 177.300 -0.132 0.000 1.193 36 P CA 0.189 63.119 63.100 -0.283 0.000 0.765 36 P CB 0.863 32.421 31.700 -0.238 0.000 0.823 37 A N 3.590 126.358 122.820 -0.086 0.000 2.483 37 A HA 0.398 4.712 4.320 -0.011 0.000 0.238 37 A C 0.591 178.157 177.584 -0.031 0.000 1.070 37 A CA 0.055 52.065 52.037 -0.046 0.000 0.770 37 A CB -0.388 18.595 19.000 -0.030 0.000 1.008 37 A HN 0.594 nan 8.150 nan 0.000 0.497 38 A N 1.853 124.661 122.820 -0.020 0.000 2.484 38 A HA 0.450 4.764 4.320 -0.011 0.000 0.268 38 A C 0.745 178.332 177.584 0.005 0.000 1.114 38 A CA -0.141 51.892 52.037 -0.007 0.000 0.780 38 A CB -0.330 18.666 19.000 -0.005 0.000 1.061 38 A HN 0.872 nan 8.150 nan 0.000 0.505 39 L N 2.067 123.297 121.223 0.012 0.000 2.609 39 L HA 0.158 4.491 4.340 -0.011 0.000 0.230 39 L C 1.216 178.104 176.870 0.029 0.000 1.087 39 L CA 0.354 55.209 54.840 0.025 0.000 0.874 39 L CB 0.211 42.286 42.059 0.025 0.000 1.114 39 L HN 0.651 nan 8.230 nan 0.000 0.488 40 S N -0.594 115.119 115.700 0.022 0.000 2.568 40 S HA 0.311 4.775 4.470 -0.011 0.000 0.302 40 S C 0.753 175.368 174.600 0.024 0.000 1.082 40 S CA -0.689 57.523 58.200 0.022 0.000 1.009 40 S CB 1.183 64.392 63.200 0.016 0.000 1.069 40 S HN 0.098 nan 8.310 nan 0.000 0.500 41 N N 2.603 121.320 118.700 0.028 0.000 2.309 41 N HA -0.027 4.707 4.740 -0.011 0.000 0.182 41 N C 1.267 176.788 175.510 0.018 0.000 1.018 41 N CA 1.105 54.171 53.050 0.027 0.000 0.876 41 N CB -0.308 38.199 38.487 0.033 0.000 0.972 41 N HN 0.727 nan 8.380 nan 0.000 0.434 42 K N 0.862 121.271 120.400 0.015 0.000 2.446 42 K HA 0.085 4.398 4.320 -0.011 0.000 0.203 42 K C -0.049 176.558 176.600 0.012 0.000 1.027 42 K CA -0.164 56.130 56.287 0.012 0.000 1.166 42 K CB -0.633 31.873 32.500 0.010 0.000 0.869 42 K HN 0.107 nan 8.250 nan 0.000 0.504 43 D N 1.463 121.870 120.400 0.012 0.000 2.382 43 D HA 0.050 4.684 4.640 -0.011 0.000 0.259 43 D C -1.010 175.296 176.300 0.010 0.000 1.224 43 D CA -1.993 52.013 54.000 0.011 0.000 0.894 43 D CB 1.554 42.360 40.800 0.009 0.000 1.127 43 D HN 0.130 nan 8.370 nan 0.000 0.487 44 P HA -0.110 nan 4.420 nan 0.000 0.226 44 P C 0.879 178.186 177.300 0.011 0.000 1.153 44 P CA 0.713 63.820 63.100 0.011 0.000 0.777 44 P CB 0.306 32.014 31.700 0.013 0.000 0.794 45 R N -0.766 119.741 120.500 0.012 0.000 2.189 45 R HA 0.108 4.441 4.340 -0.011 0.000 0.218 45 R C 1.152 177.455 176.300 0.005 0.000 1.074 45 R CA 0.056 56.163 56.100 0.011 0.000 0.991 45 R CB -0.509 29.799 30.300 0.014 0.000 0.883 45 R HN 0.251 nan 8.270 nan 0.000 0.457 46 L N 2.200 123.425 121.223 0.003 0.000 2.483 46 L HA -0.020 4.314 4.340 -0.011 0.000 0.276 46 L C 0.276 177.146 176.870 -0.000 0.000 1.213 46 L CA -0.244 54.596 54.840 -0.000 0.000 0.843 46 L CB 0.193 42.254 42.059 0.002 0.000 1.107 46 L HN 0.098 nan 8.230 nan 0.000 0.487 47 N N 1.482 120.179 118.700 -0.004 0.000 2.479 47 N HA -0.004 4.729 4.740 -0.011 0.000 0.257 47 N C -0.213 175.296 175.510 -0.002 0.000 1.232 47 N CA -0.258 52.790 53.050 -0.004 0.000 0.920 47 N CB 0.363 38.846 38.487 -0.007 0.000 1.105 47 N HN 0.438 nan 8.380 nan 0.000 0.444 48 E N 0.075 120.274 120.200 -0.001 0.000 2.414 48 E HA 0.253 4.597 4.350 -0.011 0.000 0.263 48 E C 0.844 177.444 176.600 -0.000 0.000 1.000 48 E CA 0.847 57.248 56.400 0.000 0.000 0.914 48 E CB -0.100 29.601 29.700 0.000 0.000 0.948 48 E HN 0.700 nan 8.360 nan 0.000 0.444 49 G N 2.816 111.616 108.800 0.002 0.000 2.153 49 G HA2 -0.232 3.722 3.960 -0.011 0.000 0.252 49 G HA3 -0.232 3.722 3.960 -0.011 0.000 0.252 49 G C -0.149 174.753 174.900 0.002 0.000 0.994 49 G CA 0.192 45.293 45.100 0.002 0.000 0.698 49 G HN 0.485 nan 8.290 nan 0.000 0.521 50 V N 1.083 120.998 119.914 0.002 0.000 2.348 50 V HA 0.456 4.570 4.120 -0.011 0.000 0.270 50 V C 0.688 176.786 176.094 0.007 0.000 1.037 50 V CA -0.681 61.620 62.300 0.002 0.000 0.872 50 V CB 1.717 33.538 31.823 -0.003 0.000 1.002 50 V HN 0.227 nan 8.190 nan 0.000 0.464 51 V N 6.872 126.792 119.914 0.010 0.000 2.368 51 V HA 0.130 4.243 4.120 -0.011 0.000 0.266 51 V C 1.080 177.185 176.094 0.019 0.000 1.045 51 V CA -0.157 62.154 62.300 0.019 0.000 0.899 51 V CB 1.104 32.940 31.823 0.022 0.000 1.006 51 V HN 0.811 nan 8.190 nan 0.000 0.470 52 L N 5.460 126.698 121.223 0.025 0.000 2.079 52 L HA -0.114 4.219 4.340 -0.011 0.000 0.210 52 L C 2.294 179.169 176.870 0.009 0.000 1.081 52 L CA 2.802 57.652 54.840 0.017 0.000 0.752 52 L CB -0.677 41.403 42.059 0.034 0.000 0.896 52 L HN 0.823 nan 8.230 nan 0.000 0.433 53 D N -1.691 118.740 120.400 0.052 0.000 2.144 53 D HA -0.196 4.437 4.640 -0.011 0.000 0.199 53 D C 1.839 178.185 176.300 0.078 0.000 0.984 53 D CA 1.452 55.483 54.000 0.052 0.000 0.834 53 D CB -0.337 40.549 40.800 0.142 0.000 0.955 53 D HN 0.538 nan 8.370 nan 0.000 0.465 54 E N 0.027 120.262 120.200 0.058 0.000 2.112 54 E HA -0.034 4.309 4.350 -0.011 0.000 0.190 54 E C 2.657 179.281 176.600 0.040 0.000 0.979 54 E CA 0.757 57.196 56.400 0.064 0.000 0.814 54 E CB 0.057 29.778 29.700 0.034 0.000 0.762 54 E HN 0.522 nan 8.360 nan 0.000 0.460 55 V N 1.546 121.455 119.914 -0.007 0.000 2.453 55 V HA -0.192 3.921 4.120 -0.011 0.000 0.247 55 V C 2.405 178.439 176.094 -0.100 0.000 1.048 55 V CA 1.059 63.334 62.300 -0.041 0.000 1.049 55 V CB -0.453 31.345 31.823 -0.043 0.000 0.672 55 V HN 0.149 nan 8.190 nan 0.000 0.457 56 I N -0.562 119.899 120.570 -0.181 0.000 2.163 56 I HA -0.256 3.907 4.170 -0.011 0.000 0.243 56 I C 1.876 177.703 176.117 -0.485 0.000 1.085 56 I CA 2.042 63.098 61.300 -0.407 0.000 1.347 56 I CB -0.242 37.355 38.000 -0.672 0.000 1.044 56 I HN 0.246 nan 8.210 nan 0.000 0.408 57 F N -0.115 119.770 119.950 -0.110 0.000 2.693 57 F HA 0.037 4.559 4.527 -0.007 0.000 0.303 57 F C 2.417 178.212 175.800 -0.008 0.000 1.097 57 F CA 0.224 58.214 58.000 -0.018 0.000 1.330 57 F CB -0.305 38.678 39.000 -0.028 0.000 1.067 57 F HN 0.038 nan 8.300 nan 0.000 0.565 58 S N 0.610 116.344 115.700 0.056 0.000 2.481 58 S HA -0.195 4.269 4.470 -0.011 0.000 0.231 58 S C 1.956 176.542 174.600 -0.022 0.000 0.996 58 S CA 0.790 59.005 58.200 0.025 0.000 0.942 58 S CB -0.509 62.688 63.200 -0.004 0.000 0.768 58 S HN 0.603 nan 8.310 nan 0.000 0.520 59 K N 0.715 121.050 120.400 -0.108 0.000 2.209 59 K HA -0.095 4.218 4.320 -0.011 0.000 0.204 59 K C 0.267 176.746 176.600 -0.202 0.000 1.048 59 K CA 1.025 57.199 56.287 -0.188 0.000 0.940 59 K CB -0.626 31.697 32.500 -0.295 0.000 0.729 59 K HN 0.445 nan 8.250 nan 0.000 0.451 60 H N 2.506 121.576 119.070 0.001 0.000 3.109 60 H HA 0.093 4.642 4.556 -0.011 0.000 0.266 60 H C 0.521 175.851 175.328 0.003 0.000 1.334 60 H CA 0.237 56.289 56.048 0.007 0.000 1.456 60 H CB 0.794 30.576 29.762 0.034 0.000 1.587 60 H HN 0.436 nan 8.280 nan 0.000 0.500 61 K N 0.535 120.980 120.400 0.075 0.000 2.262 61 K HA 0.214 4.527 4.320 -0.011 0.000 0.200 61 K C 0.033 176.654 176.600 0.034 0.000 1.058 61 K CA 0.055 56.367 56.287 0.042 0.000 0.974 61 K CB 0.776 33.284 32.500 0.013 0.000 0.910 61 K HN 0.097 nan 8.250 nan 0.000 0.484 62 S N 0.380 116.099 115.700 0.032 0.000 2.567 62 S HA 0.137 4.601 4.470 -0.011 0.000 0.270 62 S C -2.116 172.493 174.600 0.016 0.000 1.152 62 S CA -0.957 57.253 58.200 0.017 0.000 0.835 62 S CB 2.037 65.238 63.200 0.003 0.000 1.115 62 S HN 0.296 nan 8.310 nan 0.000 0.459 63 D N 1.925 122.328 120.400 0.006 0.000 2.472 63 D HA 0.355 4.988 4.640 -0.011 0.000 0.234 63 D C -0.541 175.746 176.300 -0.022 0.000 1.088 63 D CA -0.084 53.914 54.000 -0.004 0.000 0.882 63 D CB 0.549 41.349 40.800 -0.000 0.000 1.037 63 D HN 0.335 nan 8.370 nan 0.000 0.520 64 T N 4.860 119.392 114.554 -0.036 0.000 2.829 64 T HA 0.062 4.405 4.350 -0.011 0.000 0.293 64 T C 0.297 174.961 174.700 -0.060 0.000 0.970 64 T CA -0.070 62.002 62.100 -0.047 0.000 1.168 64 T CB 0.366 69.197 68.868 -0.061 0.000 0.911 64 T HN 0.096 nan 8.240 nan 0.000 0.535 65 K N 4.232 124.605 120.400 -0.046 0.000 2.183 65 K HA 0.437 4.751 4.320 -0.011 0.000 0.274 65 K C 0.046 176.619 176.600 -0.046 0.000 1.009 65 K CA -0.258 56.002 56.287 -0.045 0.000 0.888 65 K CB 1.372 33.855 32.500 -0.028 0.000 1.078 65 K HN 0.589 nan 8.250 nan 0.000 0.459 66 M N 1.052 120.617 119.600 -0.058 0.000 2.423 66 M HA 0.187 4.660 4.480 -0.011 0.000 0.335 66 M C 0.623 176.917 176.300 -0.009 0.000 1.177 66 M CA -0.573 54.702 55.300 -0.042 0.000 1.038 66 M CB 1.658 34.207 32.600 -0.086 0.000 1.641 66 M HN 0.644 nan 8.290 nan 0.000 0.455 67 S N 1.355 117.065 115.700 0.016 0.000 2.600 67 S HA 0.363 4.826 4.470 -0.011 0.000 0.265 67 S C 1.089 175.710 174.600 0.035 0.000 1.325 67 S CA -0.252 57.962 58.200 0.024 0.000 1.002 67 S CB 1.025 64.243 63.200 0.030 0.000 0.921 67 S HN 0.778 nan 8.310 nan 0.000 0.554 68 A N 0.941 123.780 122.820 0.032 0.000 1.940 68 A HA -0.109 4.204 4.320 -0.011 0.000 0.219 68 A C 2.075 179.692 177.584 0.055 0.000 1.176 68 A CA 1.738 53.798 52.037 0.039 0.000 0.631 68 A CB -1.039 17.979 19.000 0.031 0.000 0.814 68 A HN 0.954 nan 8.150 nan 0.000 0.446 69 E N -0.336 119.895 120.200 0.052 0.000 2.107 69 E HA -0.137 4.207 4.350 -0.011 0.000 0.191 69 E C 1.356 178.012 176.600 0.094 0.000 0.982 69 E CA 1.010 57.445 56.400 0.058 0.000 0.809 69 E CB -0.119 29.604 29.700 0.037 0.000 0.756 69 E HN 0.515 nan 8.360 nan 0.000 0.459 70 D N 0.742 121.213 120.400 0.119 0.000 2.149 70 D HA -0.094 4.540 4.640 -0.011 0.000 0.201 70 D C 1.643 178.112 176.300 0.282 0.000 0.972 70 D CA 0.969 55.107 54.000 0.230 0.000 0.835 70 D CB 0.032 40.968 40.800 0.227 0.000 0.966 70 D HN 0.055 nan 8.370 nan 0.000 0.476 71 K N 0.709 121.203 120.400 0.156 0.000 2.097 71 K HA -0.017 4.296 4.320 -0.011 0.000 0.205 71 K C 2.099 178.817 176.600 0.195 0.000 1.050 71 K CA 1.027 57.401 56.287 0.145 0.000 0.938 71 K CB 0.002 32.543 32.500 0.068 0.000 0.718 71 K HN -0.009 nan 8.250 nan 0.000 0.442 72 A N 1.169 124.079 122.820 0.149 0.000 1.902 72 A HA -0.148 4.166 4.320 -0.011 0.000 0.217 72 A C 2.072 179.744 177.584 0.145 0.000 1.181 72 A CA 1.181 53.293 52.037 0.125 0.000 0.623 72 A CB -0.503 18.547 19.000 0.083 0.000 0.818 72 A HN 0.254 nan 8.150 nan 0.000 0.443 73 L N -1.632 119.696 121.223 0.175 0.000 2.017 73 L HA -0.052 4.281 4.340 -0.011 0.000 0.208 73 L C 2.168 179.206 176.870 0.279 0.000 1.073 73 L CA 2.192 57.136 54.840 0.172 0.000 0.745 73 L CB -0.851 41.275 42.059 0.111 0.000 0.894 73 L HN 0.387 nan 8.230 nan 0.000 0.432 74 F N 0.372 120.486 119.950 0.273 0.000 2.171 74 F HA -0.209 4.313 4.527 -0.009 0.000 0.300 74 F C 2.753 178.624 175.800 0.119 0.000 1.090 74 F CA 1.904 60.033 58.000 0.216 0.000 1.293 74 F CB -0.208 38.808 39.000 0.026 0.000 1.013 74 F HN 0.097 nan 8.300 nan 0.000 0.486 75 R N 0.214 120.858 120.500 0.241 0.000 2.081 75 R HA -0.143 4.190 4.340 -0.011 0.000 0.235 75 R C 2.455 178.791 176.300 0.059 0.000 1.131 75 R CA 1.567 57.752 56.100 0.141 0.000 0.960 75 R CB -0.216 30.174 30.300 0.149 0.000 0.856 75 R HN 0.213 nan 8.270 nan 0.000 0.436 76 R N -0.511 120.027 120.500 0.063 0.000 2.081 76 R HA -0.138 4.196 4.340 -0.011 0.000 0.235 76 R C 2.438 178.744 176.300 0.011 0.000 1.131 76 R CA 1.671 57.796 56.100 0.042 0.000 0.960 76 R CB -0.415 29.911 30.300 0.044 0.000 0.856 76 R HN 0.355 nan 8.270 nan 0.000 0.436 77 C N -0.088 119.194 119.300 -0.031 0.000 2.446 77 C HA -0.006 4.447 4.460 -0.011 0.000 0.277 77 C C 2.932 177.858 174.990 -0.108 0.000 1.275 77 C CA 0.624 59.600 59.018 -0.070 0.000 1.727 77 C CB -0.933 26.743 27.740 -0.107 0.000 2.010 77 C HN 0.577 nan 8.230 nan 0.000 0.486 78 A N 0.752 123.437 122.820 -0.225 0.000 1.902 78 A HA 0.040 4.354 4.320 -0.011 0.000 0.217 78 A C 2.367 179.958 177.584 0.012 0.000 1.181 78 A CA 2.151 54.099 52.037 -0.148 0.000 0.623 78 A CB -0.931 17.966 19.000 -0.171 0.000 0.818 78 A HN 0.572 nan 8.150 nan 0.000 0.443 79 A N -0.166 122.676 122.820 0.037 0.000 1.930 79 A HA -0.147 4.167 4.320 -0.011 0.000 0.217 79 A C 1.754 179.381 177.584 0.071 0.000 1.175 79 A CA 1.890 53.981 52.037 0.092 0.000 0.627 79 A CB -0.542 18.520 19.000 0.103 0.000 0.815 79 A HN 0.450 nan 8.150 nan 0.000 0.443 80 D N -1.754 118.677 120.400 0.052 0.000 2.117 80 D HA -0.130 4.503 4.640 -0.011 0.000 0.198 80 D C 1.670 177.991 176.300 0.035 0.000 0.982 80 D CA 1.431 55.457 54.000 0.044 0.000 0.828 80 D CB -0.424 40.403 40.800 0.045 0.000 0.967 80 D HN 0.589 nan 8.370 nan 0.000 0.464 81 Y N 1.362 121.621 120.300 -0.068 0.000 2.242 81 Y HA -0.053 4.491 4.550 -0.011 0.000 0.291 81 Y C 2.157 177.966 175.900 -0.152 0.000 1.137 81 Y CA 1.402 59.445 58.100 -0.095 0.000 1.181 81 Y CB -0.298 38.105 38.460 -0.095 0.000 0.989 81 Y HN -0.059 nan 8.280 nan 0.000 0.527 82 A N -1.305 121.407 122.820 -0.179 0.000 2.067 82 A HA -0.139 4.175 4.320 -0.011 0.000 0.219 82 A C 2.438 179.817 177.584 -0.341 0.000 1.158 82 A CA 1.612 53.437 52.037 -0.354 0.000 0.661 82 A CB -1.088 17.829 19.000 -0.138 0.000 0.801 82 A HN 0.487 nan 8.150 nan 0.000 0.452 83 S N -0.458 115.156 115.700 -0.143 0.000 2.357 83 S HA -0.164 4.300 4.470 -0.011 0.000 0.221 83 S C 2.250 176.764 174.600 -0.144 0.000 1.031 83 S CA 1.565 59.734 58.200 -0.052 0.000 0.982 83 S CB -0.293 62.923 63.200 0.025 0.000 0.853 83 S HN 0.610 nan 8.310 nan 0.000 0.458 84 R N 0.892 121.262 120.500 -0.216 0.000 2.083 84 R HA 0.000 4.334 4.340 -0.011 0.000 0.237 84 R C 2.135 178.233 176.300 -0.337 0.000 1.137 84 R CA 1.767 57.724 56.100 -0.240 0.000 0.951 84 R CB -1.248 28.911 30.300 -0.234 0.000 0.851 84 R HN 0.444 nan 8.270 nan 0.000 0.434 85 L N 0.200 121.072 121.223 -0.586 0.000 1.989 85 L HA -0.158 4.175 4.340 -0.011 0.000 0.211 85 L C 1.815 178.431 176.870 -0.423 0.000 1.071 85 L CA 2.249 56.721 54.840 -0.613 0.000 0.749 85 L CB -0.813 40.715 42.059 -0.885 0.000 0.890 85 L HN 0.432 nan 8.230 nan 0.000 0.431 86 H N -2.033 116.878 119.070 -0.265 0.000 2.495 86 H HA 0.023 4.572 4.556 -0.011 0.000 0.287 86 H C 2.248 177.519 175.328 -0.095 0.000 1.033 86 H CA 0.833 56.773 56.048 -0.181 0.000 1.307 86 H CB 0.051 29.605 29.762 -0.348 0.000 1.401 86 H HN 0.306 nan 8.280 nan 0.000 0.555 87 S N -0.040 115.650 115.700 -0.017 0.000 2.368 87 S HA -0.127 4.337 4.470 -0.011 0.000 0.224 87 S C 2.327 176.912 174.600 -0.025 0.000 1.029 87 S CA 1.101 59.296 58.200 -0.008 0.000 0.988 87 S CB -0.113 63.071 63.200 -0.027 0.000 0.838 87 S HN 0.176 nan 8.310 nan 0.000 0.462 88 V N 1.915 121.790 119.914 -0.064 0.000 2.323 88 V HA -0.042 4.071 4.120 -0.011 0.000 0.244 88 V C 2.031 178.099 176.094 -0.044 0.000 1.041 88 V CA 1.378 63.642 62.300 -0.061 0.000 1.025 88 V CB -0.607 31.161 31.823 -0.092 0.000 0.656 88 V HN 0.419 nan 8.190 nan 0.000 0.451 89 L N -0.513 120.683 121.223 -0.043 0.000 2.270 89 L HA 0.399 4.732 4.340 -0.011 0.000 0.210 89 L C 1.254 178.135 176.870 0.018 0.000 1.104 89 L CA 0.846 55.673 54.840 -0.022 0.000 0.804 89 L CB -0.766 41.277 42.059 -0.026 0.000 0.937 89 L HN 0.561 nan 8.230 nan 0.000 0.450 90 G N 0.425 109.250 108.800 0.041 0.000 2.685 90 G HA2 -0.227 3.726 3.960 -0.011 0.000 0.387 90 G HA3 -0.227 3.726 3.960 -0.011 0.000 0.387 90 G C 0.234 175.170 174.900 0.059 0.000 1.324 90 G CA -0.165 44.960 45.100 0.042 0.000 0.878 90 G HN 0.150 nan 8.290 nan 0.000 0.527 91 T N -2.651 111.913 114.554 0.018 0.000 3.182 91 T HA 0.642 4.986 4.350 -0.011 0.000 0.277 91 T C 0.953 175.598 174.700 -0.091 0.000 1.013 91 T CA 1.279 63.359 62.100 -0.032 0.000 0.900 91 T CB 0.844 69.713 68.868 0.001 0.000 1.098 91 T HN 2.124 nan 8.240 nan 0.000 0.543 92 A N 2.082 124.865 122.820 -0.061 0.000 2.981 92 A HA 0.402 4.715 4.320 -0.011 0.000 0.280 92 A C 0.750 178.272 177.584 -0.103 0.000 1.743 92 A CA -0.566 51.431 52.037 -0.066 0.000 1.430 92 A CB -0.594 18.388 19.000 -0.030 0.000 1.085 92 A HN 0.418 nan 8.150 nan 0.000 0.597 93 N N 0.968 119.543 118.700 -0.209 0.000 2.291 93 N HA 0.196 4.929 4.740 -0.011 0.000 0.244 93 N C 0.342 175.734 175.510 -0.196 0.000 1.216 93 N CA 0.236 53.083 53.050 -0.339 0.000 0.879 93 N CB 0.999 38.851 38.487 -1.058 0.000 1.167 93 N HN 0.649 nan 8.380 nan 0.000 0.515 94 A N 1.811 124.581 122.820 -0.082 0.000 2.466 94 A HA 0.303 4.617 4.320 -0.011 0.000 0.238 94 A C -2.063 175.536 177.584 0.025 0.000 1.074 94 A CA -0.548 51.487 52.037 -0.003 0.000 0.774 94 A CB -0.368 18.633 19.000 0.002 0.000 1.015 94 A HN -0.023 nan 8.150 nan 0.000 0.498 95 P HA 0.050 nan 4.420 nan 0.000 0.263 95 P C -0.438 176.854 177.300 -0.013 0.000 1.168 95 P CA 0.155 63.245 63.100 -0.016 0.000 0.759 95 P CB 0.139 31.800 31.700 -0.066 0.000 0.782 96 L N 2.722 123.933 121.223 -0.021 0.000 2.439 96 L HA 0.133 4.466 4.340 -0.011 0.000 0.269 96 L C 1.066 177.929 176.870 -0.011 0.000 1.179 96 L CA 0.530 55.368 54.840 -0.002 0.000 0.828 96 L CB -0.006 42.057 42.059 0.006 0.000 1.106 96 L HN 0.438 nan 8.230 nan 0.000 0.467 97 S N 2.355 118.067 115.700 0.020 0.000 2.600 97 S HA 0.212 4.675 4.470 -0.011 0.000 0.265 97 S C 1.460 176.082 174.600 0.037 0.000 1.325 97 S CA -0.447 57.771 58.200 0.030 0.000 1.002 97 S CB 0.267 63.500 63.200 0.055 0.000 0.921 97 S HN 0.463 nan 8.310 nan 0.000 0.554 98 I N 0.442 121.032 120.570 0.034 0.000 2.163 98 I HA -0.182 3.981 4.170 -0.011 0.000 0.243 98 I C 2.283 178.419 176.117 0.031 0.000 1.085 98 I CA 1.914 63.222 61.300 0.015 0.000 1.347 98 I CB -0.556 37.446 38.000 0.003 0.000 1.044 98 I HN 0.828 nan 8.210 nan 0.000 0.408 99 Y N 1.769 122.045 120.300 -0.040 0.000 2.114 99 Y HA -0.321 4.222 4.550 -0.011 0.000 0.282 99 Y C 2.504 178.395 175.900 -0.016 0.000 1.165 99 Y CA 2.020 60.102 58.100 -0.031 0.000 1.148 99 Y CB -0.150 38.297 38.460 -0.022 0.000 0.972 99 Y HN 0.179 nan 8.280 nan 0.000 0.504 100 E N -0.400 119.908 120.200 0.180 0.000 2.106 100 E HA -0.160 4.183 4.350 -0.011 0.000 0.192 100 E C 2.283 178.891 176.600 0.014 0.000 0.984 100 E CA 0.753 57.216 56.400 0.105 0.000 0.806 100 E CB -0.268 29.502 29.700 0.117 0.000 0.750 100 E HN 0.578 nan 8.360 nan 0.000 0.458 101 A N 0.775 123.595 122.820 -0.001 0.000 2.015 101 A HA -0.108 4.205 4.320 -0.011 0.000 0.219 101 A C 2.056 179.625 177.584 -0.026 0.000 1.163 101 A CA 0.890 52.919 52.037 -0.013 0.000 0.646 101 A CB -0.291 18.694 19.000 -0.026 0.000 0.806 101 A HN 0.117 nan 8.150 nan 0.000 0.448 102 I N -1.138 119.383 120.570 -0.080 0.000 2.429 102 I HA -0.089 4.075 4.170 -0.011 0.000 0.247 102 I C 2.031 178.109 176.117 -0.065 0.000 1.099 102 I CA 0.830 62.076 61.300 -0.089 0.000 1.422 102 I CB -0.091 37.780 38.000 -0.215 0.000 1.112 102 I HN 0.061 nan 8.210 nan 0.000 0.430 103 K N 1.266 121.554 120.400 -0.186 0.000 2.365 103 K HA 0.205 4.518 4.320 -0.011 0.000 0.197 103 K C 0.834 177.398 176.600 -0.060 0.000 1.042 103 K CA 0.739 56.919 56.287 -0.178 0.000 0.987 103 K CB -0.010 32.239 32.500 -0.420 0.000 0.779 103 K HN 0.430 nan 8.250 nan 0.000 0.484 104 G N 1.035 109.820 108.800 -0.025 0.000 2.795 104 G HA2 -0.214 3.739 3.960 -0.011 0.000 0.664 104 G HA3 -0.214 3.739 3.960 -0.011 0.000 0.664 104 G C -0.231 174.693 174.900 0.039 0.000 1.381 104 G CA -0.355 44.759 45.100 0.023 0.000 0.853 104 G HN 0.191 nan 8.290 nan 0.000 0.545 105 V N -3.761 116.185 119.914 0.054 0.000 3.105 105 V HA 0.840 4.953 4.120 -0.011 0.000 0.311 105 V C -0.191 175.937 176.094 0.056 0.000 1.282 105 V CA -0.663 61.672 62.300 0.058 0.000 1.065 105 V CB 1.710 33.567 31.823 0.056 0.000 1.136 105 V HN 0.771 nan 8.190 nan 0.000 0.469 106 D N 1.303 121.733 120.400 0.050 0.000 2.368 106 D HA 0.454 5.088 4.640 -0.011 0.000 0.268 106 D C 1.118 177.452 176.300 0.056 0.000 1.298 106 D CA 1.881 55.909 54.000 0.046 0.000 0.938 106 D CB 0.472 41.293 40.800 0.035 0.000 1.101 106 D HN 1.434 nan 8.370 nan 0.000 0.509 107 G N 1.928 110.773 108.800 0.075 0.000 2.218 107 G HA2 -0.230 3.723 3.960 -0.011 0.000 0.216 107 G HA3 -0.230 3.723 3.960 -0.011 0.000 0.216 107 G C -0.032 174.997 174.900 0.214 0.000 0.994 107 G CA -0.185 44.988 45.100 0.121 0.000 0.637 107 G HN 0.483 nan 8.290 nan 0.000 0.505 108 L N 2.441 123.755 121.223 0.152 0.000 2.406 108 L HA 0.665 4.998 4.340 -0.011 0.000 0.270 108 L C -0.108 176.822 176.870 0.100 0.000 0.982 108 L CA -0.531 54.411 54.840 0.171 0.000 0.843 108 L CB 1.288 43.426 42.059 0.131 0.000 1.225 108 L HN 0.337 nan 8.230 nan 0.000 0.412 109 D N 3.885 124.334 120.400 0.081 0.000 2.358 109 D HA 0.510 5.143 4.640 -0.011 0.000 0.244 109 D C 0.230 176.558 176.300 0.046 0.000 1.163 109 D CA -0.109 53.919 54.000 0.047 0.000 0.945 109 D CB 1.015 41.830 40.800 0.025 0.000 1.152 109 D HN 0.709 nan 8.370 nan 0.000 0.451 110 A N 1.100 123.939 122.820 0.031 0.000 2.406 110 A HA 0.278 4.591 4.320 -0.011 0.000 0.243 110 A C 0.541 178.156 177.584 0.050 0.000 1.082 110 A CA -0.436 51.623 52.037 0.035 0.000 0.786 110 A CB -0.196 18.818 19.000 0.023 0.000 1.029 110 A HN 0.684 nan 8.150 nan 0.000 0.495 111 M N 1.720 121.378 119.600 0.096 0.000 2.249 111 M HA 0.055 4.528 4.480 -0.011 0.000 0.340 111 M C 0.238 176.553 176.300 0.023 0.000 1.166 111 M CA 0.370 55.745 55.300 0.125 0.000 1.115 111 M CB 0.240 33.005 32.600 0.276 0.000 1.606 111 M HN 0.589 nan 8.290 nan 0.000 0.448 112 E N 4.991 125.153 120.200 -0.064 0.000 2.351 112 E HA 0.032 4.375 4.350 -0.011 0.000 0.266 112 E C -1.594 174.691 176.600 -0.526 0.000 1.031 112 E CA -1.240 55.037 56.400 -0.204 0.000 0.911 112 E CB 0.399 30.019 29.700 -0.133 0.000 0.986 112 E HN 0.417 nan 8.360 nan 0.000 0.446 113 P HA -0.081 nan 4.420 nan 0.000 0.221 113 P C 0.296 177.104 177.300 -0.820 0.000 1.150 113 P CA 1.023 63.234 63.100 -1.482 0.000 0.800 113 P CB 0.513 31.737 31.700 -0.793 0.000 0.787 114 D N -0.427 119.724 120.400 -0.414 0.000 2.945 114 D HA 0.107 4.740 4.640 -0.011 0.000 0.366 114 D C 0.010 176.225 176.300 -0.142 0.000 1.352 114 D CA -0.117 53.753 54.000 -0.216 0.000 0.810 114 D CB 0.097 40.809 40.800 -0.147 0.000 1.170 114 D HN 0.050 nan 8.370 nan 0.000 0.461 115 T N -2.687 111.781 114.554 -0.143 0.000 2.880 115 T HA 0.730 5.074 4.350 -0.011 0.000 0.279 115 T C 0.707 175.370 174.700 -0.060 0.000 0.990 115 T CA -0.933 61.109 62.100 -0.097 0.000 0.938 115 T CB 1.233 70.044 68.868 -0.094 0.000 1.206 115 T HN 0.081 nan 8.240 nan 0.000 0.573 116 A N 2.266 125.034 122.820 -0.087 0.000 2.520 116 A HA 0.410 4.724 4.320 -0.011 0.000 0.245 116 A C -0.890 176.718 177.584 0.040 0.000 1.072 116 A CA -1.195 50.810 52.037 -0.053 0.000 0.761 116 A CB -0.358 18.497 19.000 -0.242 0.000 1.004 116 A HN 0.754 nan 8.150 nan 0.000 0.499 117 P HA 0.143 nan 4.420 nan 0.000 0.224 117 P C 0.913 178.409 177.300 0.325 0.000 1.157 117 P CA 1.357 64.574 63.100 0.194 0.000 0.799 117 P CB 0.015 31.837 31.700 0.202 0.000 0.809 118 G N 0.030 109.010 108.800 0.301 0.000 2.587 118 G HA2 -0.159 3.795 3.960 -0.011 0.000 0.212 118 G HA3 -0.159 3.795 3.960 -0.011 0.000 0.212 118 G C -1.168 173.904 174.900 0.286 0.000 1.327 118 G CA -0.608 44.674 45.100 0.304 0.000 0.898 118 G HN 0.255 nan 8.290 nan 0.000 0.551 119 L N 1.373 122.691 121.223 0.158 0.000 2.334 119 L HA 0.528 4.862 4.340 -0.011 0.000 0.275 119 L C -1.234 175.445 176.870 -0.318 0.000 1.036 119 L CA -1.822 53.004 54.840 -0.023 0.000 0.807 119 L CB 2.326 44.394 42.059 0.015 0.000 1.231 119 L HN 0.493 nan 8.230 nan 0.000 0.438 120 P HA 0.024 nan 4.420 nan 0.000 0.257 120 P C 0.666 177.821 177.300 -0.242 0.000 1.325 120 P CA 0.109 62.992 63.100 -0.361 0.000 0.850 120 P CB -0.017 31.465 31.700 -0.363 0.000 1.324 121 W N 0.988 122.345 121.300 0.095 0.000 2.392 121 W HA -0.006 4.649 4.660 -0.009 0.000 0.279 121 W C 2.342 178.911 176.519 0.084 0.000 1.225 121 W CA 0.574 57.970 57.345 0.086 0.000 1.233 121 W CB -1.248 28.266 29.460 0.091 0.000 1.122 121 W HN -0.019 nan 8.180 nan 0.000 0.561 122 A N 0.398 123.376 122.820 0.264 0.000 2.015 122 A HA -0.052 4.262 4.320 -0.011 0.000 0.219 122 A C 1.816 179.479 177.584 0.132 0.000 1.163 122 A CA 0.946 53.104 52.037 0.201 0.000 0.646 122 A CB -0.717 18.409 19.000 0.210 0.000 0.806 122 A HN 0.368 nan 8.150 nan 0.000 0.448 123 L N -1.256 120.024 121.223 0.095 0.000 2.591 123 L HA 0.039 4.372 4.340 -0.011 0.000 0.228 123 L C 1.695 178.604 176.870 0.065 0.000 1.133 123 L CA 0.397 55.272 54.840 0.059 0.000 0.880 123 L CB -0.011 42.061 42.059 0.021 0.000 1.033 123 L HN 0.428 nan 8.230 nan 0.000 0.450 124 Q N -0.843 119.020 119.800 0.105 0.000 2.189 124 Q HA 0.312 4.645 4.340 -0.011 0.000 0.223 124 Q C 1.208 177.279 176.000 0.119 0.000 0.828 124 Q CA 0.383 56.255 55.803 0.115 0.000 0.967 124 Q CB 1.483 30.318 28.738 0.162 0.000 1.139 124 Q HN 0.398 nan 8.270 nan 0.000 0.497 125 G N 2.388 111.258 108.800 0.116 0.000 3.226 125 G HA2 -0.337 3.617 3.960 -0.011 0.000 0.270 125 G HA3 -0.337 3.617 3.960 -0.011 0.000 0.270 125 G C -0.592 174.385 174.900 0.129 0.000 1.592 125 G CA -0.351 44.809 45.100 0.101 0.000 1.055 125 G HN 0.204 nan 8.290 nan 0.000 0.582 126 K N 1.240 121.709 120.400 0.116 0.000 4.456 126 K HA 0.057 4.370 4.320 -0.011 0.000 0.525 126 K C 0.968 177.628 176.600 0.100 0.000 1.365 126 K CA 1.449 57.800 56.287 0.106 0.000 1.087 126 K CB -0.443 32.140 32.500 0.138 0.000 1.880 126 K HN 1.220 nan 8.250 nan 0.000 0.270 127 R N 2.731 123.267 120.500 0.061 0.000 2.517 127 R HA 0.271 4.605 4.340 -0.011 0.000 0.250 127 R C 1.220 177.542 176.300 0.036 0.000 1.213 127 R CA 0.728 56.861 56.100 0.054 0.000 1.146 127 R CB 0.005 30.328 30.300 0.038 0.000 1.279 127 R HN 0.715 nan 8.270 nan 0.000 0.597 128 R N -0.465 120.069 120.500 0.057 0.000 2.115 128 R HA -0.074 4.260 4.340 -0.011 0.000 0.230 128 R C 2.468 178.926 176.300 0.263 0.000 1.111 128 R CA 1.634 57.817 56.100 0.139 0.000 0.976 128 R CB -0.328 30.068 30.300 0.160 0.000 0.870 128 R HN 0.853 nan 8.270 nan 0.000 0.445 129 G N 0.081 108.991 108.800 0.183 0.000 2.471 129 G HA2 -0.176 3.778 3.960 -0.011 0.000 0.219 129 G HA3 -0.176 3.778 3.960 -0.011 0.000 0.219 129 G C 1.374 176.323 174.900 0.081 0.000 1.125 129 G CA 0.655 45.871 45.100 0.192 0.000 0.775 129 G HN 0.380 nan 8.290 nan 0.000 0.548 130 A N 0.128 122.965 122.820 0.028 0.000 1.975 130 A HA 0.335 4.649 4.320 -0.011 0.000 0.215 130 A C 2.268 179.805 177.584 -0.080 0.000 1.170 130 A CA 0.607 52.634 52.037 -0.017 0.000 0.656 130 A CB -0.127 18.867 19.000 -0.010 0.000 0.821 130 A HN 0.333 nan 8.150 nan 0.000 0.449 131 L N -1.166 119.976 121.223 -0.136 0.000 2.249 131 L HA 0.294 4.627 4.340 -0.011 0.000 0.207 131 L C 0.063 176.794 176.870 -0.232 0.000 1.090 131 L CA 0.574 55.257 54.840 -0.262 0.000 0.802 131 L CB 0.047 41.828 42.059 -0.463 0.000 0.947 131 L HN 0.195 nan 8.230 nan 0.000 0.453 132 I N -0.943 119.502 120.570 -0.208 0.000 2.619 132 I HA 0.176 4.340 4.170 -0.011 0.000 0.292 132 I C -1.043 174.874 176.117 -0.332 0.000 1.100 132 I CA -0.667 60.405 61.300 -0.380 0.000 1.043 132 I CB 2.485 40.051 38.000 -0.724 0.000 1.239 132 I HN -0.201 nan 8.210 nan 0.000 0.420 133 D N 5.171 125.403 120.400 -0.280 0.000 2.365 133 D HA 0.205 4.838 4.640 -0.011 0.000 0.237 133 D C 0.367 176.533 176.300 -0.223 0.000 1.190 133 D CA 0.166 54.081 54.000 -0.142 0.000 0.867 133 D CB 0.608 41.363 40.800 -0.075 0.000 1.050 133 D HN 0.284 nan 8.370 nan 0.000 0.491 134 F N 2.171 122.087 119.950 -0.058 0.000 2.416 134 F HA 0.067 4.587 4.527 -0.011 0.000 0.296 134 F C 2.591 178.341 175.800 -0.084 0.000 1.099 134 F CA 1.012 58.967 58.000 -0.076 0.000 1.427 134 F CB -0.162 38.800 39.000 -0.064 0.000 1.079 134 F HN 0.505 nan 8.300 nan 0.000 0.536 135 E N 0.480 120.745 120.200 0.107 0.000 2.046 135 E HA -0.136 4.207 4.350 -0.011 0.000 0.190 135 E C 1.652 178.266 176.600 0.024 0.000 0.982 135 E CA 1.641 58.073 56.400 0.053 0.000 0.800 135 E CB -0.814 28.919 29.700 0.055 0.000 0.756 135 E HN 0.317 nan 8.360 nan 0.000 0.449 136 N N -0.633 118.081 118.700 0.023 0.000 2.422 136 N HA 0.163 4.896 4.740 -0.011 0.000 0.181 136 N C 1.208 176.760 175.510 0.071 0.000 1.080 136 N CA 0.960 54.051 53.050 0.070 0.000 0.893 136 N CB 0.958 39.479 38.487 0.056 0.000 0.973 136 N HN 0.624 nan 8.380 nan 0.000 0.456 137 G N 1.256 109.996 108.800 -0.100 0.000 2.256 137 G HA2 -0.245 3.708 3.960 -0.011 0.000 0.272 137 G HA3 -0.245 3.708 3.960 -0.011 0.000 0.272 137 G C -0.058 174.806 174.900 -0.059 0.000 1.076 137 G CA 0.763 45.742 45.100 -0.202 0.000 0.882 137 G HN 0.490 nan 8.290 nan 0.000 0.497 138 T N -3.303 111.192 114.554 -0.098 0.000 2.916 138 T HA 0.841 5.184 4.350 -0.011 0.000 0.292 138 T C -0.014 174.598 174.700 -0.146 0.000 1.055 138 T CA -0.374 61.681 62.100 -0.075 0.000 1.009 138 T CB 2.784 71.635 68.868 -0.029 0.000 1.118 138 T HN 1.640 nan 8.240 nan 0.000 0.497 139 V N -0.749 119.094 119.914 -0.117 0.000 2.667 139 V HA 0.974 5.087 4.120 -0.011 0.000 0.308 139 V C 0.622 176.655 176.094 -0.103 0.000 1.048 139 V CA -0.620 61.596 62.300 -0.141 0.000 0.928 139 V CB 1.065 32.810 31.823 -0.129 0.000 1.004 139 V HN 1.278 nan 8.190 nan 0.000 0.444 140 G N 2.060 110.789 108.800 -0.117 0.000 2.563 140 G HA2 0.518 4.471 3.960 -0.011 0.000 0.283 140 G HA3 0.518 4.471 3.960 -0.011 0.000 0.283 140 G C -1.278 173.584 174.900 -0.064 0.000 1.309 140 G CA -0.844 44.205 45.100 -0.084 0.000 1.022 140 G HN 0.654 nan 8.290 nan 0.000 0.501 141 P HA -0.090 nan 4.420 nan 0.000 0.216 141 P C 1.080 178.388 177.300 0.014 0.000 1.150 141 P CA 1.232 64.329 63.100 -0.006 0.000 0.837 141 P CB 0.328 32.033 31.700 0.009 0.000 0.786 142 E N -0.148 120.051 120.200 -0.002 0.000 2.051 142 E HA -0.113 4.231 4.350 -0.011 0.000 0.192 142 E C 2.154 178.794 176.600 0.068 0.000 0.991 142 E CA 1.179 57.614 56.400 0.058 0.000 0.799 142 E CB -0.993 28.662 29.700 -0.075 0.000 0.748 142 E HN 0.037 nan 8.360 nan 0.000 0.449 143 V N 0.918 120.790 119.914 -0.069 0.000 2.379 143 V HA -0.211 3.903 4.120 -0.011 0.000 0.245 143 V C 1.988 178.073 176.094 -0.015 0.000 1.044 143 V CA 1.673 63.944 62.300 -0.047 0.000 1.036 143 V CB -0.462 31.281 31.823 -0.135 0.000 0.664 143 V HN 0.225 nan 8.190 nan 0.000 0.453 144 E N 0.541 120.728 120.200 -0.022 0.000 2.070 144 E HA -0.280 4.063 4.350 -0.011 0.000 0.197 144 E C 2.317 178.919 176.600 0.004 0.000 1.004 144 E CA 1.636 58.028 56.400 -0.013 0.000 0.805 144 E CB -0.354 29.340 29.700 -0.011 0.000 0.744 144 E HN 0.602 nan 8.360 nan 0.000 0.451 145 A N 1.013 123.855 122.820 0.036 0.000 1.930 145 A HA -0.080 4.233 4.320 -0.011 0.000 0.217 145 A C 2.318 179.941 177.584 0.065 0.000 1.175 145 A CA 1.604 53.674 52.037 0.055 0.000 0.627 145 A CB -0.514 18.538 19.000 0.086 0.000 0.815 145 A HN 0.310 nan 8.150 nan 0.000 0.443 146 A N -0.220 122.654 122.820 0.090 0.000 1.898 146 A HA 0.020 4.334 4.320 -0.011 0.000 0.216 146 A C 2.112 179.622 177.584 -0.124 0.000 1.181 146 A CA 1.347 53.431 52.037 0.079 0.000 0.620 146 A CB -0.563 18.535 19.000 0.162 0.000 0.819 146 A HN 0.457 nan 8.150 nan 0.000 0.442 147 L N -0.758 120.383 121.223 -0.135 0.000 2.131 147 L HA -0.169 4.164 4.340 -0.011 0.000 0.210 147 L C 2.576 179.326 176.870 -0.201 0.000 1.092 147 L CA 1.710 56.420 54.840 -0.216 0.000 0.759 147 L CB -0.342 41.668 42.059 -0.082 0.000 0.903 147 L HN 0.416 nan 8.230 nan 0.000 0.435 148 K N 0.473 120.814 120.400 -0.099 0.000 2.148 148 K HA -0.122 4.191 4.320 -0.011 0.000 0.204 148 K C 2.090 178.639 176.600 -0.086 0.000 1.050 148 K CA 0.965 57.209 56.287 -0.071 0.000 0.942 148 K CB 0.048 32.533 32.500 -0.025 0.000 0.724 148 K HN 0.250 nan 8.250 nan 0.000 0.446 149 L N 0.274 121.461 121.223 -0.059 0.000 2.156 149 L HA -0.111 4.222 4.340 -0.011 0.000 0.208 149 L C 2.395 179.208 176.870 -0.094 0.000 1.095 149 L CA 0.856 55.690 54.840 -0.011 0.000 0.770 149 L CB -0.200 41.944 42.059 0.143 0.000 0.914 149 L HN 0.246 nan 8.230 nan 0.000 0.439 150 M N -0.883 118.564 119.600 -0.254 0.000 2.200 150 M HA -0.155 4.319 4.480 -0.011 0.000 0.265 150 M C 2.029 178.021 176.300 -0.512 0.000 1.066 150 M CA 1.512 56.541 55.300 -0.451 0.000 1.127 150 M CB -0.372 31.639 32.600 -0.981 0.000 1.379 150 M HN 0.188 nan 8.290 nan 0.000 0.420 151 E N 0.785 120.771 120.200 -0.357 0.000 2.118 151 E HA -0.183 4.160 4.350 -0.011 0.000 0.195 151 E C 1.726 178.210 176.600 -0.193 0.000 0.992 151 E CA 1.103 57.405 56.400 -0.164 0.000 0.804 151 E CB -0.069 29.589 29.700 -0.069 0.000 0.741 151 E HN 0.465 nan 8.360 nan 0.000 0.458 152 K N 0.124 120.399 120.400 -0.208 0.000 2.486 152 K HA 0.062 4.375 4.320 -0.011 0.000 0.194 152 K C 0.075 176.490 176.600 -0.310 0.000 1.033 152 K CA 0.084 56.258 56.287 -0.188 0.000 1.004 152 K CB 0.199 32.634 32.500 -0.108 0.000 0.798 152 K HN 0.024 nan 8.250 nan 0.000 0.495 153 R N 0.280 120.433 120.500 -0.578 0.000 3.531 153 R HA -0.193 4.140 4.340 -0.011 0.000 0.280 153 R C -0.396 175.709 176.300 -0.325 0.000 1.130 153 R CA 0.756 56.229 56.100 -1.046 0.000 0.757 153 R CB -1.925 27.711 30.300 -1.107 0.000 1.218 153 R HN 0.381 nan 8.270 nan 0.000 0.454 154 E N -0.646 119.506 120.200 -0.079 0.000 2.630 154 E HA 0.041 4.384 4.350 -0.011 0.000 0.218 154 E C -0.552 176.184 176.600 0.227 0.000 0.977 154 E CA -0.295 56.161 56.400 0.095 0.000 1.038 154 E CB 0.398 30.117 29.700 0.030 0.000 1.051 154 E HN 0.271 nan 8.360 nan 0.000 0.487 155 Y N 2.776 123.220 120.300 0.240 0.000 2.442 155 Y HA 0.084 4.628 4.550 -0.010 0.000 0.330 155 Y C -0.240 175.862 175.900 0.336 0.000 1.129 155 Y CA -0.109 58.163 58.100 0.287 0.000 1.365 155 Y CB 0.401 39.057 38.460 0.327 0.000 1.233 155 Y HN -0.311 nan 8.280 nan 0.000 0.529 156 K N 7.769 127.931 120.400 -0.398 0.000 2.318 156 K HA 0.463 4.777 4.320 -0.011 0.000 0.249 156 K C -1.411 174.839 176.600 -0.582 0.000 0.942 156 K CA -0.647 55.413 56.287 -0.379 0.000 0.808 156 K CB 2.324 34.691 32.500 -0.222 0.000 1.189 156 K HN 0.694 nan 8.250 nan 0.000 0.428 157 F N -1.511 118.145 119.950 -0.490 0.000 2.711 157 F HA 0.797 5.319 4.527 -0.009 0.000 0.313 157 F C -1.578 174.090 175.800 -0.220 0.000 1.141 157 F CA -1.347 56.438 58.000 -0.358 0.000 0.941 157 F CB 1.292 40.150 39.000 -0.236 0.000 1.349 157 F HN 0.454 nan 8.300 nan 0.000 0.464 158 A N 0.484 123.303 122.820 -0.002 0.000 2.401 158 A HA 0.733 5.046 4.320 -0.011 0.000 0.310 158 A C -1.321 176.329 177.584 0.111 0.000 1.075 158 A CA -0.764 51.228 52.037 -0.075 0.000 0.746 158 A CB 1.010 19.962 19.000 -0.079 0.000 1.277 158 A HN 1.017 nan 8.150 nan 0.000 0.425 159 C N 1.118 120.432 119.300 0.023 0.000 2.388 159 C HA 0.541 4.994 4.460 -0.011 0.000 0.362 159 C C 0.536 175.647 174.990 0.202 0.000 1.266 159 C CA -0.290 58.811 59.018 0.138 0.000 2.028 159 C CB 0.271 28.067 27.740 0.093 0.000 2.440 159 C HN 0.877 nan 8.230 nan 0.000 0.547 160 Q N 1.716 121.674 119.800 0.265 0.000 2.331 160 Q HA 0.246 4.579 4.340 -0.011 0.000 0.257 160 Q C -0.440 175.802 176.000 0.403 0.000 0.957 160 Q CA 0.080 56.067 55.803 0.307 0.000 0.923 160 Q CB 0.754 29.711 28.738 0.365 0.000 1.212 160 Q HN 0.805 nan 8.270 nan 0.000 0.443 161 T N 4.755 119.518 114.554 0.347 0.000 2.779 161 T HA 0.244 4.587 4.350 -0.011 0.000 0.296 161 T C -0.686 174.168 174.700 0.258 0.000 0.938 161 T CA 0.319 62.641 62.100 0.369 0.000 1.119 161 T CB -0.042 69.118 68.868 0.487 0.000 0.891 161 T HN 0.321 nan 8.240 nan 0.000 0.526 162 F N 2.143 122.194 119.950 0.167 0.000 2.495 162 F HA 0.474 4.995 4.527 -0.010 0.000 0.327 162 F C 0.143 176.004 175.800 0.101 0.000 1.103 162 F CA -1.208 56.866 58.000 0.124 0.000 0.949 162 F CB 1.336 40.394 39.000 0.096 0.000 1.142 162 F HN 0.288 nan 8.300 nan 0.000 0.457 163 L N 3.719 125.074 121.223 0.220 0.000 2.319 163 L HA 0.271 4.604 4.340 -0.011 0.000 0.280 163 L C 0.083 177.048 176.870 0.158 0.000 1.099 163 L CA -0.440 54.491 54.840 0.151 0.000 0.828 163 L CB 0.827 42.950 42.059 0.106 0.000 1.150 163 L HN 0.514 nan 8.230 nan 0.000 0.442 164 K N 2.495 122.955 120.400 0.100 0.000 2.316 164 K HA 0.041 4.355 4.320 -0.011 0.000 0.289 164 K C -0.444 176.184 176.600 0.046 0.000 1.070 164 K CA -0.475 55.856 56.287 0.075 0.000 0.928 164 K CB 0.442 32.969 32.500 0.045 0.000 1.039 164 K HN 0.372 nan 8.250 nan 0.000 0.480 165 D N 5.208 125.637 120.400 0.049 0.000 2.422 165 D HA 0.033 4.667 4.640 -0.011 0.000 0.227 165 D C -0.910 175.388 176.300 -0.003 0.000 1.190 165 D CA -0.014 53.999 54.000 0.023 0.000 0.905 165 D CB 0.279 41.100 40.800 0.036 0.000 1.034 165 D HN 0.609 nan 8.370 nan 0.000 0.507 166 E N 1.992 122.177 120.200 -0.025 0.000 2.433 166 E HA 0.382 4.726 4.350 -0.011 0.000 0.278 166 E C -0.657 175.896 176.600 -0.078 0.000 0.976 166 E CA -1.020 55.356 56.400 -0.040 0.000 0.793 166 E CB 0.727 30.415 29.700 -0.021 0.000 1.311 166 E HN 0.160 nan 8.360 nan 0.000 0.460 167 I N 1.606 122.123 120.570 -0.088 0.000 2.533 167 I HA 0.259 4.423 4.170 -0.011 0.000 0.284 167 I C 0.393 176.519 176.117 0.015 0.000 1.109 167 I CA -0.082 61.153 61.300 -0.109 0.000 1.412 167 I CB 0.213 38.162 38.000 -0.085 0.000 1.396 167 I HN 0.279 nan 8.210 nan 0.000 0.543 168 R N 6.718 127.252 120.500 0.056 0.000 2.795 168 R HA 0.462 4.796 4.340 -0.011 0.000 0.275 168 R C -2.690 173.705 176.300 0.158 0.000 0.981 168 R CA -2.015 54.156 56.100 0.118 0.000 0.917 168 R CB 1.880 32.194 30.300 0.022 0.000 1.202 168 R HN 0.262 nan 8.270 nan 0.000 0.469 169 P HA -0.047 nan 4.420 nan 0.000 0.264 169 P C 0.662 177.837 177.300 -0.209 0.000 1.183 169 P CA 0.032 62.914 63.100 -0.362 0.000 0.763 169 P CB 0.529 32.041 31.700 -0.314 0.000 0.807 170 M N 2.237 121.693 119.600 -0.241 0.000 2.267 170 M HA -0.137 4.337 4.480 -0.011 0.000 0.263 170 M C 1.633 177.879 176.300 -0.091 0.000 1.063 170 M CA 1.796 57.028 55.300 -0.113 0.000 1.090 170 M CB -1.332 31.219 32.600 -0.082 0.000 1.392 170 M HN 0.458 nan 8.290 nan 0.000 0.422 171 E N -0.035 120.096 120.200 -0.116 0.000 2.077 171 E HA -0.177 4.167 4.350 -0.011 0.000 0.193 171 E C 1.990 178.552 176.600 -0.062 0.000 0.989 171 E CA 1.067 57.418 56.400 -0.082 0.000 0.800 171 E CB -0.057 29.590 29.700 -0.088 0.000 0.746 171 E HN 0.514 nan 8.360 nan 0.000 0.452 172 K N 0.365 120.725 120.400 -0.066 0.000 2.228 172 K HA -0.012 4.301 4.320 -0.011 0.000 0.202 172 K C 2.160 178.736 176.600 -0.040 0.000 1.051 172 K CA 0.580 56.838 56.287 -0.047 0.000 0.960 172 K CB 0.197 32.673 32.500 -0.040 0.000 0.743 172 K HN -0.006 nan 8.250 nan 0.000 0.458 173 V N 1.330 121.219 119.914 -0.042 0.000 2.295 173 V HA -0.227 3.886 4.120 -0.011 0.000 0.246 173 V C 2.195 178.273 176.094 -0.026 0.000 1.049 173 V CA 1.684 63.964 62.300 -0.033 0.000 1.024 173 V CB -0.426 31.377 31.823 -0.033 0.000 0.648 173 V HN 0.223 nan 8.190 nan 0.000 0.447 174 R N 0.097 120.580 120.500 -0.028 0.000 2.115 174 R HA 0.027 4.360 4.340 -0.011 0.000 0.230 174 R C 2.120 178.408 176.300 -0.021 0.000 1.111 174 R CA 1.245 57.332 56.100 -0.021 0.000 0.976 174 R CB -0.467 29.820 30.300 -0.022 0.000 0.870 174 R HN 0.522 nan 8.270 nan 0.000 0.445 175 A N -0.233 122.571 122.820 -0.027 0.000 2.238 175 A HA 0.212 4.525 4.320 -0.011 0.000 0.208 175 A C 1.305 178.873 177.584 -0.026 0.000 1.177 175 A CA 0.643 52.664 52.037 -0.026 0.000 0.804 175 A CB -0.315 18.667 19.000 -0.030 0.000 0.823 175 A HN 0.403 nan 8.150 nan 0.000 0.482 176 G N -0.068 108.717 108.800 -0.025 0.000 2.198 176 G HA2 -0.285 3.668 3.960 -0.011 0.000 0.260 176 G HA3 -0.285 3.668 3.960 -0.011 0.000 0.260 176 G C 0.307 175.184 174.900 -0.039 0.000 1.025 176 G CA 0.579 45.663 45.100 -0.026 0.000 0.769 176 G HN 0.549 nan 8.290 nan 0.000 0.507 177 K N 1.285 121.660 120.400 -0.041 0.000 3.192 177 K HA 0.173 4.486 4.320 -0.011 0.000 0.269 177 K C 0.553 177.123 176.600 -0.051 0.000 1.270 177 K CA 0.003 56.259 56.287 -0.051 0.000 1.249 177 K CB -0.007 32.466 32.500 -0.045 0.000 1.528 177 K HN 0.323 nan 8.250 nan 0.000 0.360 178 T N 1.824 116.346 114.554 -0.052 0.000 2.853 178 T HA 0.082 4.425 4.350 -0.011 0.000 0.298 178 T C 0.619 175.282 174.700 -0.062 0.000 0.978 178 T CA -0.078 61.996 62.100 -0.043 0.000 1.152 178 T CB 0.642 69.493 68.868 -0.029 0.000 0.914 178 T HN 0.256 nan 8.240 nan 0.000 0.539 179 R N 2.163 122.638 120.500 -0.041 0.000 2.641 179 R HA 0.472 4.805 4.340 -0.011 0.000 0.269 179 R C 0.404 176.685 176.300 -0.032 0.000 1.074 179 R CA -0.328 55.746 56.100 -0.044 0.000 1.133 179 R CB 0.402 30.691 30.300 -0.018 0.000 1.029 179 R HN 0.662 nan 8.270 nan 0.000 0.488 180 I N -2.136 118.407 120.570 -0.044 0.000 2.740 180 I HA 0.522 4.685 4.170 -0.011 0.000 0.303 180 I C -0.665 175.486 176.117 0.056 0.000 1.044 180 I CA -1.253 60.046 61.300 -0.002 0.000 1.064 180 I CB 2.143 40.089 38.000 -0.090 0.000 1.249 180 I HN 0.090 nan 8.210 nan 0.000 0.433 181 V N 3.230 123.223 119.914 0.133 0.000 2.409 181 V HA 0.290 4.404 4.120 -0.011 0.000 0.291 181 V C -0.790 175.436 176.094 0.220 0.000 1.020 181 V CA -0.538 61.850 62.300 0.147 0.000 0.848 181 V CB 1.446 33.337 31.823 0.113 0.000 0.990 181 V HN 0.696 nan 8.190 nan 0.000 0.430 182 D N 4.514 125.037 120.400 0.206 0.000 2.422 182 D HA 0.170 4.803 4.640 -0.011 0.000 0.227 182 D C -0.088 176.346 176.300 0.223 0.000 1.190 182 D CA -0.047 54.117 54.000 0.273 0.000 0.905 182 D CB 1.791 42.781 40.800 0.317 0.000 1.034 182 D HN 0.220 nan 8.370 nan 0.000 0.507 183 V N 3.729 123.792 119.914 0.249 0.000 2.439 183 V HA 0.027 4.141 4.120 -0.011 0.000 0.271 183 V C 0.610 176.805 176.094 0.168 0.000 1.040 183 V CA -0.404 61.992 62.300 0.160 0.000 1.002 183 V CB 0.462 32.344 31.823 0.099 0.000 1.000 183 V HN 0.295 nan 8.190 nan 0.000 0.477 184 L N 8.606 129.891 121.223 0.103 0.000 2.421 184 L HA 0.459 4.792 4.340 -0.011 0.000 0.263 184 L C -2.084 174.850 176.870 0.107 0.000 1.122 184 L CA -1.459 53.409 54.840 0.046 0.000 0.804 184 L CB 0.487 42.479 42.059 -0.112 0.000 1.150 184 L HN 0.411 nan 8.230 nan 0.000 0.457 185 P HA -0.024 nan 4.420 nan 0.000 0.268 185 P C 0.815 178.272 177.300 0.261 0.000 1.205 185 P CA -0.046 63.232 63.100 0.297 0.000 0.771 185 P CB 0.681 32.606 31.700 0.376 0.000 0.858 186 V N 3.314 123.392 119.914 0.274 0.000 2.469 186 V HA -0.245 3.868 4.120 -0.011 0.000 0.251 186 V C 2.018 178.177 176.094 0.109 0.000 1.064 186 V CA 2.319 64.712 62.300 0.154 0.000 1.066 186 V CB -0.915 30.965 31.823 0.095 0.000 0.667 186 V HN 0.673 nan 8.190 nan 0.000 0.461 187 E N -0.914 119.369 120.200 0.138 0.000 2.152 187 E HA -0.293 4.050 4.350 -0.011 0.000 0.192 187 E C 2.121 178.714 176.600 -0.012 0.000 0.983 187 E CA 1.643 58.069 56.400 0.043 0.000 0.818 187 E CB -0.898 28.834 29.700 0.054 0.000 0.758 187 E HN 0.813 nan 8.360 nan 0.000 0.467 188 H N 1.383 120.402 119.070 -0.085 0.000 2.357 188 H HA 0.032 4.582 4.556 -0.010 0.000 0.301 188 H C 2.182 177.471 175.328 -0.064 0.000 1.082 188 H CA 1.433 57.385 56.048 -0.161 0.000 1.342 188 H CB 0.024 29.611 29.762 -0.292 0.000 1.389 188 H HN 0.168 nan 8.280 nan 0.000 0.511 189 I N 0.445 121.102 120.570 0.145 0.000 2.179 189 I HA -0.280 3.884 4.170 -0.011 0.000 0.242 189 I C 2.902 179.047 176.117 0.046 0.000 1.088 189 I CA 0.805 62.169 61.300 0.108 0.000 1.357 189 I CB -0.270 37.794 38.000 0.108 0.000 1.051 189 I HN 0.181 nan 8.210 nan 0.000 0.409 190 L N -0.402 120.843 121.223 0.037 0.000 2.012 190 L HA -0.302 4.032 4.340 -0.011 0.000 0.210 190 L C 2.661 179.531 176.870 0.001 0.000 1.073 190 L CA 1.732 56.578 54.840 0.011 0.000 0.748 190 L CB -0.444 41.608 42.059 -0.010 0.000 0.891 190 L HN 0.209 nan 8.230 nan 0.000 0.431 191 Y N 0.185 120.400 120.300 -0.142 0.000 2.242 191 Y HA -0.249 4.294 4.550 -0.011 0.000 0.291 191 Y C 2.497 178.297 175.900 -0.166 0.000 1.137 191 Y CA 2.115 60.112 58.100 -0.172 0.000 1.181 191 Y CB -0.432 37.886 38.460 -0.237 0.000 0.989 191 Y HN 0.188 nan 8.280 nan 0.000 0.527 192 T N 0.184 114.658 114.554 -0.133 0.000 2.708 192 T HA -0.193 4.150 4.350 -0.011 0.000 0.266 192 T C 1.897 176.524 174.700 -0.123 0.000 1.037 192 T CA 1.802 63.801 62.100 -0.169 0.000 1.146 192 T CB -0.225 68.576 68.868 -0.112 0.000 0.865 192 T HN 0.305 nan 8.240 nan 0.000 0.435 193 R N 0.376 120.838 120.500 -0.063 0.000 2.096 193 R HA 0.053 4.387 4.340 -0.011 0.000 0.235 193 R C 2.567 178.834 176.300 -0.055 0.000 1.127 193 R CA 1.278 57.366 56.100 -0.020 0.000 0.968 193 R CB -0.349 29.957 30.300 0.009 0.000 0.861 193 R HN 0.413 nan 8.270 nan 0.000 0.440 194 M N -0.504 119.010 119.600 -0.144 0.000 2.086 194 M HA -0.172 4.301 4.480 -0.011 0.000 0.261 194 M C 2.121 178.294 176.300 -0.211 0.000 1.067 194 M CA 1.498 56.679 55.300 -0.199 0.000 1.116 194 M CB -0.100 32.306 32.600 -0.322 0.000 1.348 194 M HN 0.103 nan 8.290 nan 0.000 0.407 195 M N -0.174 119.243 119.600 -0.304 0.000 2.200 195 M HA 0.006 4.480 4.480 -0.011 0.000 0.265 195 M C 1.870 178.218 176.300 0.080 0.000 1.066 195 M CA 1.493 56.681 55.300 -0.188 0.000 1.127 195 M CB -0.604 31.824 32.600 -0.287 0.000 1.379 195 M HN 0.424 nan 8.290 nan 0.000 0.420 196 I N -4.810 115.815 120.570 0.092 0.000 3.994 196 I HA 0.405 4.569 4.170 -0.011 0.000 0.323 196 I C 1.443 177.752 176.117 0.320 0.000 1.501 196 I CA -0.068 61.425 61.300 0.322 0.000 1.112 196 I CB -0.425 37.703 38.000 0.213 0.000 1.254 196 I HN 0.018 nan 8.210 nan 0.000 0.495 197 G N 2.950 111.850 108.800 0.166 0.000 2.421 197 G HA2 -0.235 3.719 3.960 -0.011 0.000 0.216 197 G HA3 -0.235 3.719 3.960 -0.011 0.000 0.216 197 G C 1.746 176.715 174.900 0.114 0.000 1.171 197 G CA 1.176 46.346 45.100 0.117 0.000 0.775 197 G HN 0.597 nan 8.290 nan 0.000 0.543 198 R N -0.688 119.886 120.500 0.124 0.000 2.092 198 R HA 0.056 4.389 4.340 -0.011 0.000 0.231 198 R C 2.345 178.714 176.300 0.114 0.000 1.119 198 R CA 1.285 57.438 56.100 0.088 0.000 0.970 198 R CB -0.942 29.393 30.300 0.059 0.000 0.864 198 R HN 0.345 nan 8.270 nan 0.000 0.440 199 F N 2.276 122.282 119.950 0.093 0.000 2.069 199 F HA -0.231 4.289 4.527 -0.011 0.000 0.298 199 F C 2.141 177.972 175.800 0.052 0.000 1.113 199 F CA 1.325 59.415 58.000 0.150 0.000 1.214 199 F CB -0.543 38.737 39.000 0.466 0.000 0.978 199 F HN 0.022 nan 8.300 nan 0.000 0.474 200 C N 0.794 120.077 119.300 -0.028 0.000 2.413 200 C HA -0.141 4.313 4.460 -0.011 0.000 0.276 200 C C 3.191 177.818 174.990 -0.604 0.000 1.248 200 C CA 1.217 60.029 59.018 -0.343 0.000 1.742 200 C CB -1.925 25.755 27.740 -0.100 0.000 2.017 200 C HN 0.683 nan 8.230 nan 0.000 0.481 201 A N -0.233 122.431 122.820 -0.259 0.000 1.908 201 A HA -0.223 4.091 4.320 -0.011 0.000 0.218 201 A C 2.184 179.679 177.584 -0.149 0.000 1.181 201 A CA 1.645 53.601 52.037 -0.136 0.000 0.627 201 A CB -0.559 18.436 19.000 -0.009 0.000 0.818 201 A HN 0.652 nan 8.150 nan 0.000 0.445 202 Q N -1.014 118.682 119.800 -0.174 0.000 2.084 202 Q HA -0.138 4.196 4.340 -0.011 0.000 0.202 202 Q C 2.257 178.119 176.000 -0.229 0.000 0.978 202 Q CA 1.280 56.987 55.803 -0.159 0.000 0.844 202 Q CB -0.445 28.218 28.738 -0.126 0.000 0.898 202 Q HN 0.642 nan 8.270 nan 0.000 0.426 203 M N -0.344 119.001 119.600 -0.425 0.000 2.073 203 M HA -0.199 4.275 4.480 -0.011 0.000 0.258 203 M C 1.995 178.212 176.300 -0.137 0.000 1.070 203 M CA 1.728 56.797 55.300 -0.383 0.000 1.103 203 M CB -1.267 30.999 32.600 -0.557 0.000 1.321 203 M HN 0.406 nan 8.290 nan 0.000 0.405 204 H N -0.808 118.203 119.070 -0.099 0.000 2.319 204 H HA -0.079 4.470 4.556 -0.011 0.000 0.299 204 H C 2.295 177.619 175.328 -0.006 0.000 1.092 204 H CA 1.445 57.473 56.048 -0.033 0.000 1.302 204 H CB -0.063 29.691 29.762 -0.013 0.000 1.373 204 H HN 0.363 nan 8.280 nan 0.000 0.497 205 S N 0.388 116.146 115.700 0.096 0.000 2.402 205 S HA -0.082 4.382 4.470 -0.011 0.000 0.229 205 S C 1.356 175.979 174.600 0.037 0.000 1.021 205 S CA 0.821 59.054 58.200 0.056 0.000 0.974 205 S CB 0.008 63.222 63.200 0.023 0.000 0.800 205 S HN 0.464 nan 8.310 nan 0.000 0.484 206 N N 2.305 121.012 118.700 0.012 0.000 2.321 206 N HA 0.092 4.826 4.740 -0.011 0.000 0.242 206 N C -0.524 175.002 175.510 0.028 0.000 1.141 206 N CA -0.127 52.925 53.050 0.003 0.000 0.864 206 N CB 0.068 38.530 38.487 -0.040 0.000 1.100 206 N HN 0.576 nan 8.380 nan 0.000 0.510 207 N N 0.683 119.432 118.700 0.081 0.000 2.395 207 N HA 0.272 5.006 4.740 -0.011 0.000 0.246 207 N C 0.512 176.129 175.510 0.178 0.000 1.246 207 N CA 0.402 53.532 53.050 0.134 0.000 0.879 207 N CB 0.716 39.331 38.487 0.213 0.000 1.098 207 N HN 0.091 nan 8.380 nan 0.000 0.444 208 G N 0.368 109.250 108.800 0.138 0.000 2.359 208 G HA2 0.080 4.033 3.960 -0.011 0.000 0.314 208 G HA3 0.080 4.033 3.960 -0.011 0.000 0.314 208 G C -2.569 172.276 174.900 -0.092 0.000 1.364 208 G CA -0.739 44.423 45.100 0.102 0.000 0.978 208 G HN 0.390 nan 8.290 nan 0.000 0.615 209 P HA -0.066 nan 4.420 nan 0.000 0.220 209 P C 1.661 178.858 177.300 -0.171 0.000 1.148 209 P CA 1.414 64.330 63.100 -0.307 0.000 0.803 209 P CB 0.206 31.423 31.700 -0.805 0.000 0.782 210 Q N 0.198 119.912 119.800 -0.145 0.000 2.096 210 Q HA -0.162 4.171 4.340 -0.011 0.000 0.204 210 Q C 1.769 177.735 176.000 -0.057 0.000 0.982 210 Q CA 1.551 57.303 55.803 -0.085 0.000 0.850 210 Q CB -0.435 28.260 28.738 -0.071 0.000 0.901 210 Q HN 0.334 nan 8.270 nan 0.000 0.422 211 I N -4.830 115.715 120.570 -0.041 0.000 3.956 211 I HA 0.431 4.595 4.170 -0.011 0.000 0.333 211 I C 0.974 177.168 176.117 0.129 0.000 1.302 211 I CA 0.437 61.729 61.300 -0.013 0.000 1.122 211 I CB 0.329 38.289 38.000 -0.066 0.000 1.013 211 I HN 0.201 nan 8.210 nan 0.000 0.405 212 G N 1.744 110.589 108.800 0.075 0.000 2.198 212 G HA2 -0.291 3.663 3.960 -0.011 0.000 0.260 212 G HA3 -0.291 3.663 3.960 -0.011 0.000 0.260 212 G C 0.139 175.082 174.900 0.071 0.000 1.025 212 G CA 0.524 45.678 45.100 0.090 0.000 0.769 212 G HN 0.650 nan 8.290 nan 0.000 0.507 213 S N -1.154 114.570 115.700 0.040 0.000 2.557 213 S HA 0.767 5.231 4.470 -0.011 0.000 0.291 213 S C 0.686 175.314 174.600 0.046 0.000 1.116 213 S CA 0.521 58.748 58.200 0.044 0.000 0.992 213 S CB 1.617 64.841 63.200 0.040 0.000 1.028 213 S HN 1.559 nan 8.310 nan 0.000 0.484 214 A N 3.934 126.817 122.820 0.106 0.000 2.348 214 A HA 0.411 4.724 4.320 -0.011 0.000 0.224 214 A C 0.270 177.961 177.584 0.179 0.000 1.227 214 A CA -0.035 52.159 52.037 0.261 0.000 0.885 214 A CB -0.052 19.288 19.000 0.567 0.000 0.933 214 A HN 0.726 nan 8.150 nan 0.000 0.506 215 V N 0.709 120.504 119.914 -0.197 0.000 2.458 215 V HA 0.418 4.531 4.120 -0.011 0.000 0.287 215 V C 1.515 177.617 176.094 0.014 0.000 1.009 215 V CA 1.255 63.318 62.300 -0.395 0.000 1.091 215 V CB -0.187 31.409 31.823 -0.379 0.000 0.960 215 V HN 1.034 nan 8.190 nan 0.000 0.476 216 G N 2.966 111.776 108.800 0.016 0.000 2.201 216 G HA2 -0.224 3.729 3.960 -0.011 0.000 0.212 216 G HA3 -0.224 3.729 3.960 -0.011 0.000 0.212 216 G C 0.418 175.397 174.900 0.132 0.000 0.994 216 G CA -0.107 44.995 45.100 0.003 0.000 0.644 216 G HN 1.246 nan 8.290 nan 0.000 0.508 217 C N 0.001 119.456 119.300 0.259 0.000 2.580 217 C HA 0.784 5.238 4.460 -0.011 0.000 0.371 217 C C 0.447 175.566 174.990 0.216 0.000 1.308 217 C CA -0.624 58.578 59.018 0.307 0.000 2.428 217 C CB 1.274 29.361 27.740 0.578 0.000 2.529 217 C HN 0.564 nan 8.230 nan 0.000 0.657 218 N N 1.648 120.444 118.700 0.159 0.000 2.569 218 N HA 0.398 5.131 4.740 -0.011 0.000 0.254 218 N C -1.897 173.674 175.510 0.102 0.000 1.004 218 N CA -2.265 50.843 53.050 0.097 0.000 0.904 218 N CB 1.332 39.850 38.487 0.052 0.000 1.165 218 N HN 0.399 nan 8.380 nan 0.000 0.513 219 P HA -0.106 nan 4.420 nan 0.000 0.217 219 P C 0.471 177.737 177.300 -0.058 0.000 1.148 219 P CA 1.090 64.165 63.100 -0.042 0.000 0.828 219 P CB 0.450 31.844 31.700 -0.510 0.000 0.783 220 D N -1.422 118.980 120.400 0.003 0.000 2.149 220 D HA -0.113 4.520 4.640 -0.011 0.000 0.198 220 D C 1.790 178.237 176.300 0.245 0.000 0.990 220 D CA 1.051 55.175 54.000 0.207 0.000 0.839 220 D CB -0.417 40.553 40.800 0.283 0.000 0.948 220 D HN 0.018 nan 8.370 nan 0.000 0.460 221 V N 0.223 120.190 119.914 0.088 0.000 2.672 221 V HA -0.024 4.090 4.120 -0.011 0.000 0.242 221 V C 1.280 177.356 176.094 -0.029 0.000 1.059 221 V CA 1.016 63.302 62.300 -0.023 0.000 1.081 221 V CB -0.019 31.767 31.823 -0.061 0.000 0.752 221 V HN 0.043 nan 8.190 nan 0.000 0.472 222 D N -1.178 119.208 120.400 -0.024 0.000 2.349 222 D HA -0.077 4.557 4.640 -0.011 0.000 0.215 222 D C 1.815 177.954 176.300 -0.269 0.000 1.016 222 D CA 0.261 54.081 54.000 -0.301 0.000 0.870 222 D CB -0.003 40.491 40.800 -0.510 0.000 0.917 222 D HN 0.528 nan 8.370 nan 0.000 0.524 223 W N 1.353 122.584 121.300 -0.116 0.000 2.425 223 W HA -0.188 4.465 4.660 -0.011 0.000 0.277 223 W C 2.219 178.902 176.519 0.274 0.000 1.231 223 W CA 0.625 58.060 57.345 0.150 0.000 1.248 223 W CB 0.326 29.853 29.460 0.112 0.000 1.117 223 W HN 0.052 nan 8.180 nan 0.000 0.568 224 Q N 0.935 120.947 119.800 0.354 0.000 2.049 224 Q HA -0.198 4.135 4.340 -0.011 0.000 0.198 224 Q C 2.216 178.321 176.000 0.175 0.000 0.971 224 Q CA 1.826 57.829 55.803 0.333 0.000 0.833 224 Q CB -0.644 28.173 28.738 0.132 0.000 0.896 224 Q HN 0.110 nan 8.270 nan 0.000 0.434 225 R N -1.089 119.409 120.500 -0.002 0.000 2.073 225 R HA -0.125 4.208 4.340 -0.011 0.000 0.234 225 R C 1.777 178.140 176.300 0.106 0.000 1.134 225 R CA 1.725 57.809 56.100 -0.026 0.000 0.952 225 R CB -0.300 29.903 30.300 -0.162 0.000 0.850 225 R HN 0.297 nan 8.270 nan 0.000 0.433 226 F N -0.093 119.910 119.950 0.087 0.000 2.163 226 F HA 0.153 4.674 4.527 -0.011 0.000 0.297 226 F C 2.449 178.212 175.800 -0.062 0.000 1.094 226 F CA 0.946 58.974 58.000 0.046 0.000 1.290 226 F CB -1.393 37.647 39.000 0.066 0.000 1.017 226 F HN 0.187 nan 8.300 nan 0.000 0.483 227 G N 0.029 108.795 108.800 -0.057 0.000 2.446 227 G HA2 -0.292 3.662 3.960 -0.011 0.000 0.217 227 G HA3 -0.292 3.662 3.960 -0.011 0.000 0.217 227 G C 1.727 176.326 174.900 -0.501 0.000 1.168 227 G CA 1.904 46.567 45.100 -0.729 0.000 0.771 227 G HN 0.419 nan 8.290 nan 0.000 0.551 228 T N -1.992 112.539 114.554 -0.037 0.000 2.867 228 T HA -0.123 4.221 4.350 -0.011 0.000 0.268 228 T C 2.045 176.794 174.700 0.081 0.000 1.057 228 T CA 1.661 63.858 62.100 0.162 0.000 1.136 228 T CB -0.429 68.581 68.868 0.237 0.000 0.874 228 T HN 0.474 nan 8.240 nan 0.000 0.466 229 H N 0.602 119.651 119.070 -0.035 0.000 2.293 229 H HA 0.069 4.618 4.556 -0.011 0.000 0.300 229 H C 1.578 176.849 175.328 -0.095 0.000 1.082 229 H CA 1.720 57.700 56.048 -0.113 0.000 1.308 229 H CB -0.600 29.011 29.762 -0.252 0.000 1.375 229 H HN 0.445 nan 8.280 nan 0.000 0.495 230 F N -0.097 119.842 119.950 -0.019 0.000 2.407 230 F HA 0.096 4.616 4.527 -0.011 0.000 0.299 230 F C 2.573 178.343 175.800 -0.049 0.000 1.097 230 F CA 0.540 58.492 58.000 -0.079 0.000 1.422 230 F CB -0.150 38.680 39.000 -0.282 0.000 1.067 230 F HN 0.319 nan 8.300 nan 0.000 0.539 231 A N -0.421 122.433 122.820 0.057 0.000 2.121 231 A HA -0.163 4.150 4.320 -0.011 0.000 0.218 231 A C 2.008 179.598 177.584 0.011 0.000 1.154 231 A CA 0.968 53.036 52.037 0.050 0.000 0.679 231 A CB -0.539 18.530 19.000 0.115 0.000 0.795 231 A HN 0.430 nan 8.150 nan 0.000 0.458 232 Q N -1.613 118.150 119.800 -0.062 0.000 2.435 232 Q HA -0.007 4.326 4.340 -0.011 0.000 0.207 232 Q C -0.612 175.163 176.000 -0.375 0.000 0.956 232 Q CA 0.424 56.072 55.803 -0.258 0.000 0.917 232 Q CB 0.027 28.492 28.738 -0.455 0.000 0.997 232 Q HN 0.782 nan 8.270 nan 0.000 0.497 233 Y N -0.732 119.497 120.300 -0.118 0.000 2.387 233 Y HA 0.231 4.775 4.550 -0.011 0.000 0.330 233 Y C 1.143 176.989 175.900 -0.090 0.000 1.133 233 Y CA -0.751 57.293 58.100 -0.095 0.000 1.152 233 Y CB 0.931 39.355 38.460 -0.060 0.000 1.215 233 Y HN -0.205 nan 8.280 nan 0.000 0.466 234 R N 0.700 121.230 120.500 0.050 0.000 2.092 234 R HA -0.020 4.314 4.340 -0.011 0.000 0.231 234 R C -0.397 175.859 176.300 -0.073 0.000 1.119 234 R CA 0.966 57.056 56.100 -0.017 0.000 0.970 234 R CB 0.008 30.297 30.300 -0.018 0.000 0.864 234 R HN 0.575 nan 8.270 nan 0.000 0.440 235 N N 0.124 118.745 118.700 -0.133 0.000 2.296 235 N HA 0.283 5.016 4.740 -0.011 0.000 0.294 235 N C -1.401 173.721 175.510 -0.647 0.000 1.033 235 N CA -0.355 52.413 53.050 -0.471 0.000 0.839 235 N CB 2.964 41.049 38.487 -0.670 0.000 1.395 235 N HN -0.222 nan 8.380 nan 0.000 0.479 236 V N 1.880 121.379 119.914 -0.692 0.000 2.588 236 V HA 0.507 4.621 4.120 -0.011 0.000 0.304 236 V C -0.748 174.968 176.094 -0.631 0.000 1.042 236 V CA -0.823 61.169 62.300 -0.512 0.000 0.877 236 V CB 2.231 33.894 31.823 -0.267 0.000 0.996 236 V HN 0.527 nan 8.190 nan 0.000 0.425 237 W N 1.675 122.842 121.300 -0.222 0.000 2.632 237 W HA 0.458 5.112 4.660 -0.011 0.000 0.328 237 W C -0.644 175.697 176.519 -0.297 0.000 1.044 237 W CA -0.585 56.566 57.345 -0.322 0.000 1.225 237 W CB 2.042 31.076 29.460 -0.710 0.000 1.396 237 W HN 0.479 nan 8.180 nan 0.000 0.499 238 D N 2.516 122.911 120.400 -0.008 0.000 2.454 238 D HA 0.354 4.988 4.640 -0.011 0.000 0.225 238 D C -0.968 175.337 176.300 0.008 0.000 1.081 238 D CA -0.199 53.782 54.000 -0.032 0.000 0.864 238 D CB 1.356 42.132 40.800 -0.041 0.000 1.040 238 D HN -0.081 nan 8.370 nan 0.000 0.517 239 V N 3.868 123.763 119.914 -0.032 0.000 2.398 239 V HA 0.309 4.423 4.120 -0.011 0.000 0.286 239 V C 0.007 176.024 176.094 -0.128 0.000 1.026 239 V CA -0.818 61.444 62.300 -0.063 0.000 0.868 239 V CB 1.767 33.447 31.823 -0.239 0.000 0.982 239 V HN 0.388 nan 8.190 nan 0.000 0.443 240 D N 2.932 123.249 120.400 -0.137 0.000 2.168 240 D HA 0.486 5.120 4.640 -0.011 0.000 0.246 240 D C -0.751 175.433 176.300 -0.193 0.000 1.050 240 D CA 0.015 53.952 54.000 -0.106 0.000 0.857 240 D CB 1.461 42.224 40.800 -0.060 0.000 1.169 240 D HN 0.411 nan 8.370 nan 0.000 0.453 241 Y N 0.042 120.339 120.300 -0.005 0.000 2.419 241 Y HA 0.348 4.892 4.550 -0.011 0.000 0.328 241 Y C 0.838 176.768 175.900 0.050 0.000 1.162 241 Y CA -0.659 57.470 58.100 0.048 0.000 1.174 241 Y CB 1.667 40.220 38.460 0.156 0.000 1.228 241 Y HN 0.127 nan 8.280 nan 0.000 0.473 242 S N 1.915 117.753 115.700 0.230 0.000 2.422 242 S HA 0.542 5.005 4.470 -0.011 0.000 0.308 242 S C -0.106 174.567 174.600 0.122 0.000 1.097 242 S CA -0.095 58.181 58.200 0.127 0.000 1.099 242 S CB -0.274 62.966 63.200 0.065 0.000 0.976 242 S HN 1.117 nan 8.310 nan 0.000 0.471 243 A N 4.524 127.396 122.820 0.086 0.000 2.466 243 A HA -0.219 4.094 4.320 -0.011 0.000 0.295 243 A C 0.735 178.329 177.584 0.018 0.000 1.465 243 A CA 0.942 52.995 52.037 0.026 0.000 0.744 243 A CB -2.492 16.480 19.000 -0.046 0.000 1.098 243 A HN 1.231 nan 8.150 nan 0.000 0.402 244 F N 0.803 120.700 119.950 -0.088 0.000 2.063 244 F HA -0.234 4.287 4.527 -0.010 0.000 0.298 244 F C 1.725 177.227 175.800 -0.496 0.000 1.109 244 F CA 2.880 60.737 58.000 -0.237 0.000 1.212 244 F CB -0.165 38.708 39.000 -0.210 0.000 0.973 244 F HN 0.540 nan 8.300 nan 0.000 0.480 245 D N 0.183 120.452 120.400 -0.218 0.000 2.104 245 D HA -0.158 4.475 4.640 -0.011 0.000 0.194 245 D C 2.294 178.424 176.300 -0.283 0.000 0.994 245 D CA 1.732 55.587 54.000 -0.243 0.000 0.830 245 D CB -0.687 40.140 40.800 0.045 0.000 0.959 245 D HN 0.369 nan 8.370 nan 0.000 0.452 246 A N 0.311 123.010 122.820 -0.203 0.000 2.066 246 A HA -0.084 4.229 4.320 -0.011 0.000 0.218 246 A C 1.661 179.162 177.584 -0.139 0.000 1.157 246 A CA 0.923 52.870 52.037 -0.150 0.000 0.670 246 A CB -0.166 18.678 19.000 -0.260 0.000 0.804 246 A HN 0.108 nan 8.150 nan 0.000 0.453 247 N N 0.135 118.684 118.700 -0.251 0.000 2.336 247 N HA -0.004 4.730 4.740 -0.011 0.000 0.189 247 N C -0.536 174.865 175.510 -0.182 0.000 1.113 247 N CA 0.104 53.043 53.050 -0.185 0.000 0.858 247 N CB -0.120 38.282 38.487 -0.140 0.000 0.970 247 N HN 0.458 nan 8.380 nan 0.000 0.471 248 H N 0.991 119.982 119.070 -0.132 0.000 3.026 248 H HA 0.016 4.565 4.556 -0.011 0.000 0.289 248 H C 0.940 176.214 175.328 -0.090 0.000 1.022 248 H CA -0.538 55.439 56.048 -0.118 0.000 1.477 248 H CB -0.065 29.612 29.762 -0.142 0.000 1.510 248 H HN 0.215 nan 8.280 nan 0.000 0.535 249 C N 2.090 121.389 119.300 -0.001 0.000 2.534 249 C HA 0.240 4.693 4.460 -0.011 0.000 0.385 249 C C 2.048 176.991 174.990 -0.078 0.000 1.264 249 C CA -0.665 58.318 59.018 -0.058 0.000 2.342 249 C CB 0.616 28.288 27.740 -0.114 0.000 2.564 249 C HN 0.802 nan 8.230 nan 0.000 0.603 250 S N 1.500 117.169 115.700 -0.052 0.000 2.374 250 S HA -0.175 4.288 4.470 -0.011 0.000 0.227 250 S C 1.445 175.993 174.600 -0.087 0.000 1.037 250 S CA 2.266 60.441 58.200 -0.042 0.000 1.024 250 S CB -0.388 62.803 63.200 -0.016 0.000 0.861 250 S HN 0.892 nan 8.310 nan 0.000 0.456 251 D N 1.681 122.006 120.400 -0.126 0.000 2.084 251 D HA -0.043 4.590 4.640 -0.011 0.000 0.194 251 D C 2.241 178.372 176.300 -0.282 0.000 0.990 251 D CA 1.395 55.297 54.000 -0.163 0.000 0.826 251 D CB -0.581 40.116 40.800 -0.172 0.000 0.971 251 D HN 0.410 nan 8.370 nan 0.000 0.453 252 A N 0.693 123.237 122.820 -0.460 0.000 1.902 252 A HA -0.163 4.150 4.320 -0.011 0.000 0.217 252 A C 2.318 179.683 177.584 -0.365 0.000 1.181 252 A CA 1.438 53.017 52.037 -0.763 0.000 0.623 252 A CB -0.550 17.994 19.000 -0.760 0.000 0.818 252 A HN 0.142 nan 8.150 nan 0.000 0.443 253 M N -0.504 118.899 119.600 -0.329 0.000 2.067 253 M HA -0.161 4.312 4.480 -0.011 0.000 0.260 253 M C 1.980 177.939 176.300 -0.568 0.000 1.069 253 M CA 1.528 56.512 55.300 -0.527 0.000 1.117 253 M CB -0.563 31.853 32.600 -0.308 0.000 1.334 253 M HN 0.383 nan 8.290 nan 0.000 0.407 254 N N 0.769 119.366 118.700 -0.171 0.000 2.104 254 N HA -0.115 4.619 4.740 -0.011 0.000 0.190 254 N C 1.638 177.185 175.510 0.061 0.000 1.024 254 N CA 1.466 54.537 53.050 0.034 0.000 0.853 254 N CB -0.397 38.126 38.487 0.060 0.000 1.008 254 N HN 0.379 nan 8.380 nan 0.000 0.424 255 I N 0.698 121.290 120.570 0.038 0.000 2.252 255 I HA -0.191 3.972 4.170 -0.011 0.000 0.245 255 I C 2.514 178.737 176.117 0.177 0.000 1.102 255 I CA 0.690 62.080 61.300 0.150 0.000 1.385 255 I CB -0.170 37.979 38.000 0.248 0.000 1.064 255 I HN 0.148 nan 8.210 nan 0.000 0.414 256 M N 0.864 120.540 119.600 0.127 0.000 2.086 256 M HA -0.230 4.243 4.480 -0.011 0.000 0.261 256 M C 2.302 178.690 176.300 0.146 0.000 1.067 256 M CA 2.230 57.569 55.300 0.064 0.000 1.116 256 M CB -0.509 32.048 32.600 -0.071 0.000 1.348 256 M HN 0.096 nan 8.290 nan 0.000 0.407 257 F N 1.208 121.273 119.950 0.192 0.000 2.134 257 F HA -0.160 4.360 4.527 -0.012 0.000 0.299 257 F C 2.377 178.308 175.800 0.217 0.000 1.097 257 F CA 1.417 59.553 58.000 0.227 0.000 1.264 257 F CB -1.301 37.750 39.000 0.086 0.000 1.001 257 F HN 0.311 nan 8.300 nan 0.000 0.479 258 E N -0.269 120.129 120.200 0.331 0.000 2.077 258 E HA -0.171 4.172 4.350 -0.011 0.000 0.193 258 E C 2.083 178.814 176.600 0.219 0.000 0.989 258 E CA 1.247 57.791 56.400 0.239 0.000 0.800 258 E CB -0.050 29.760 29.700 0.184 0.000 0.746 258 E HN 0.300 nan 8.360 nan 0.000 0.452 259 E N -0.087 120.237 120.200 0.207 0.000 2.190 259 E HA -0.037 4.306 4.350 -0.011 0.000 0.191 259 E C 2.159 178.899 176.600 0.233 0.000 0.978 259 E CA 0.445 56.969 56.400 0.206 0.000 0.839 259 E CB 0.260 30.051 29.700 0.152 0.000 0.787 259 E HN 0.112 nan 8.360 nan 0.000 0.473 260 V N 0.011 119.983 119.914 0.098 0.000 2.599 260 V HA -0.054 4.060 4.120 -0.011 0.000 0.245 260 V C 1.023 176.864 176.094 -0.422 0.000 1.046 260 V CA 0.988 63.168 62.300 -0.199 0.000 1.065 260 V CB -0.260 31.286 31.823 -0.461 0.000 0.703 260 V HN 0.085 nan 8.190 nan 0.000 0.464 261 F N 0.726 120.618 119.950 -0.096 0.000 2.983 261 F HA 0.398 4.919 4.527 -0.011 0.000 0.307 261 F C 1.038 176.800 175.800 -0.063 0.000 1.218 261 F CA -0.563 57.130 58.000 -0.513 0.000 1.323 261 F CB -0.224 38.347 39.000 -0.715 0.000 0.989 261 F HN -0.068 nan 8.300 nan 0.000 0.509 262 R N -0.074 120.630 120.500 0.338 0.000 2.594 262 R HA 0.114 4.447 4.340 -0.011 0.000 0.272 262 R C 1.631 178.064 176.300 0.221 0.000 1.074 262 R CA 0.570 56.800 56.100 0.217 0.000 1.105 262 R CB 0.571 30.890 30.300 0.032 0.000 1.008 262 R HN 0.319 nan 8.270 nan 0.000 0.472 263 T N -1.527 113.090 114.554 0.106 0.000 2.881 263 T HA -0.195 4.149 4.350 -0.011 0.000 0.270 263 T C 1.404 176.084 174.700 -0.033 0.000 1.068 263 T CA 1.512 63.655 62.100 0.072 0.000 1.131 263 T CB -0.215 68.660 68.868 0.013 0.000 0.871 263 T HN 0.795 nan 8.240 nan 0.000 0.479 264 E N 0.326 120.423 120.200 -0.171 0.000 2.409 264 E HA -0.049 4.295 4.350 -0.011 0.000 0.198 264 E C 0.808 177.188 176.600 -0.367 0.000 1.024 264 E CA 0.507 56.726 56.400 -0.302 0.000 0.861 264 E CB -0.512 28.936 29.700 -0.420 0.000 0.788 264 E HN 0.570 nan 8.360 nan 0.000 0.521 265 F N 0.502 120.401 119.950 -0.085 0.000 2.732 265 F HA 0.396 4.916 4.527 -0.011 0.000 0.303 265 F C 1.599 177.207 175.800 -0.320 0.000 1.110 265 F CA 0.202 58.055 58.000 -0.246 0.000 1.355 265 F CB 0.908 39.612 39.000 -0.493 0.000 1.081 265 F HN 0.220 nan 8.300 nan 0.000 0.565 266 G N -0.554 108.198 108.800 -0.080 0.000 2.176 266 G HA2 -0.273 3.680 3.960 -0.011 0.000 0.232 266 G HA3 -0.273 3.680 3.960 -0.011 0.000 0.232 266 G C 0.231 175.021 174.900 -0.183 0.000 0.986 266 G CA -0.631 44.371 45.100 -0.163 0.000 0.643 266 G HN 0.187 nan 8.290 nan 0.000 0.522 267 F N 1.843 121.829 119.950 0.060 0.000 2.418 267 F HA 0.470 4.990 4.527 -0.010 0.000 0.341 267 F C 1.353 177.208 175.800 0.091 0.000 1.120 267 F CA -0.616 57.444 58.000 0.100 0.000 1.232 267 F CB 0.520 39.609 39.000 0.150 0.000 1.175 267 F HN 0.085 nan 8.300 nan 0.000 0.569 268 H N 4.391 123.591 119.070 0.218 0.000 2.897 268 H HA 0.030 4.580 4.556 -0.011 0.000 0.347 268 H C -1.695 173.720 175.328 0.144 0.000 1.068 268 H CA -1.214 54.910 56.048 0.127 0.000 1.426 268 H CB 1.416 31.220 29.762 0.070 0.000 1.410 268 H HN 0.302 nan 8.280 nan 0.000 0.597 269 P HA -0.132 nan 4.420 nan 0.000 0.218 269 P C 0.706 178.150 177.300 0.240 0.000 1.146 269 P CA 1.194 64.331 63.100 0.061 0.000 0.813 269 P CB 0.360 32.015 31.700 -0.075 0.000 0.778 270 N N -1.265 117.724 118.700 0.481 0.000 2.467 270 N HA 0.050 4.783 4.740 -0.011 0.000 0.184 270 N C 1.503 177.200 175.510 0.311 0.000 1.106 270 N CA 0.649 53.958 53.050 0.432 0.000 0.892 270 N CB -0.632 38.124 38.487 0.449 0.000 0.969 270 N HN 0.046 nan 8.380 nan 0.000 0.454 271 A N 0.910 123.842 122.820 0.187 0.000 1.877 271 A HA -0.176 4.137 4.320 -0.011 0.000 0.216 271 A C 2.105 179.586 177.584 -0.172 0.000 1.186 271 A CA 1.437 53.451 52.037 -0.037 0.000 0.620 271 A CB -0.498 18.490 19.000 -0.019 0.000 0.822 271 A HN 0.381 nan 8.150 nan 0.000 0.443 272 E N -1.611 118.573 120.200 -0.025 0.000 2.077 272 E HA -0.254 4.089 4.350 -0.011 0.000 0.193 272 E C 1.848 178.445 176.600 -0.006 0.000 0.989 272 E CA 1.454 57.844 56.400 -0.017 0.000 0.800 272 E CB -0.282 29.496 29.700 0.131 0.000 0.746 272 E HN 0.782 nan 8.360 nan 0.000 0.452 273 W N 0.860 122.144 121.300 -0.027 0.000 2.379 273 W HA -0.178 4.475 4.660 -0.011 0.000 0.307 273 W C 2.047 178.555 176.519 -0.017 0.000 1.200 273 W CA 1.377 58.729 57.345 0.012 0.000 1.297 273 W CB -0.354 29.147 29.460 0.068 0.000 1.140 273 W HN 0.166 nan 8.180 nan 0.000 0.507 274 I N 0.633 121.227 120.570 0.039 0.000 2.286 274 I HA -0.247 3.917 4.170 -0.011 0.000 0.248 274 I C 2.168 178.057 176.117 -0.380 0.000 1.115 274 I CA 1.719 62.898 61.300 -0.203 0.000 1.392 274 I CB -0.556 37.471 38.000 0.045 0.000 1.065 274 I HN 0.031 nan 8.210 nan 0.000 0.418 275 L N -0.274 120.633 121.223 -0.527 0.000 2.156 275 L HA -0.147 4.187 4.340 -0.011 0.000 0.208 275 L C 2.356 178.723 176.870 -0.838 0.000 1.095 275 L CA 1.069 55.380 54.840 -0.881 0.000 0.770 275 L CB -0.622 40.502 42.059 -1.558 0.000 0.914 275 L HN 0.088 nan 8.230 nan 0.000 0.439 276 K N -0.252 119.815 120.400 -0.555 0.000 2.283 276 K HA -0.118 4.196 4.320 -0.011 0.000 0.202 276 K C 2.006 178.499 176.600 -0.179 0.000 1.048 276 K CA 1.609 57.778 56.287 -0.198 0.000 0.948 276 K CB -0.154 32.290 32.500 -0.093 0.000 0.742 276 K HN 0.446 nan 8.250 nan 0.000 0.458 277 T N -0.971 113.403 114.554 -0.301 0.000 3.051 277 T HA -0.033 4.311 4.350 -0.011 0.000 0.269 277 T C 1.598 176.354 174.700 0.093 0.000 1.127 277 T CA 0.639 62.664 62.100 -0.125 0.000 1.107 277 T CB -0.196 68.672 68.868 -0.000 0.000 0.898 277 T HN 0.105 nan 8.240 nan 0.000 0.517 278 L N 0.346 121.621 121.223 0.086 0.000 2.492 278 L HA 0.159 4.492 4.340 -0.011 0.000 0.223 278 L C 2.542 179.501 176.870 0.147 0.000 1.132 278 L CA -0.033 54.899 54.840 0.153 0.000 0.850 278 L CB -0.317 41.833 42.059 0.152 0.000 0.966 278 L HN 0.147 nan 8.230 nan 0.000 0.454 279 V N -0.250 119.738 119.914 0.125 0.000 2.283 279 V HA -0.158 3.955 4.120 -0.011 0.000 0.243 279 V C 0.606 176.733 176.094 0.054 0.000 1.039 279 V CA 1.339 63.708 62.300 0.116 0.000 1.016 279 V CB -0.453 31.440 31.823 0.117 0.000 0.650 279 V HN 0.511 nan 8.190 nan 0.000 0.449 280 N N 0.690 119.388 118.700 -0.004 0.000 2.469 280 N HA 0.455 5.189 4.740 -0.011 0.000 0.253 280 N C -0.581 174.846 175.510 -0.139 0.000 0.970 280 N CA -0.131 52.888 53.050 -0.051 0.000 0.940 280 N CB 1.381 39.831 38.487 -0.061 0.000 1.128 280 N HN 0.457 nan 8.380 nan 0.000 0.503 281 T N -1.408 113.063 114.554 -0.138 0.000 2.908 281 T HA 0.405 4.748 4.350 -0.011 0.000 0.290 281 T C -0.563 173.923 174.700 -0.356 0.000 1.034 281 T CA -0.934 60.977 62.100 -0.315 0.000 1.010 281 T CB 2.383 71.067 68.868 -0.306 0.000 1.068 281 T HN 0.318 nan 8.240 nan 0.000 0.481 282 E N 0.889 120.800 120.200 -0.481 0.000 2.158 282 E HA 0.272 4.615 4.350 -0.011 0.000 0.271 282 E C -0.921 175.437 176.600 -0.403 0.000 0.911 282 E CA -0.823 55.374 56.400 -0.338 0.000 0.767 282 E CB 0.685 30.224 29.700 -0.268 0.000 1.120 282 E HN 0.675 nan 8.360 nan 0.000 0.405 283 H N 1.920 120.971 119.070 -0.032 0.000 2.466 283 H HA 0.464 5.013 4.556 -0.012 0.000 0.338 283 H C -0.849 174.517 175.328 0.063 0.000 1.091 283 H CA -0.779 55.304 56.048 0.059 0.000 1.207 283 H CB 1.885 31.726 29.762 0.133 0.000 1.466 283 H HN 0.500 nan 8.280 nan 0.000 0.493 284 A N 4.073 127.017 122.820 0.207 0.000 2.256 284 A HA 0.334 4.647 4.320 -0.011 0.000 0.317 284 A C -1.421 176.300 177.584 0.229 0.000 1.318 284 A CA -0.507 51.619 52.037 0.149 0.000 0.894 284 A CB 0.056 19.102 19.000 0.077 0.000 1.165 284 A HN 0.683 nan 8.150 nan 0.000 0.525 285 Y N 2.809 123.155 120.300 0.075 0.000 2.332 285 Y HA 0.362 4.905 4.550 -0.012 0.000 0.326 285 Y C 0.731 176.640 175.900 0.014 0.000 0.978 285 Y CA -0.184 57.970 58.100 0.090 0.000 1.205 285 Y CB 0.475 39.085 38.460 0.250 0.000 1.131 285 Y HN 1.076 nan 8.280 nan 0.000 0.462 286 E N 1.575 121.560 120.200 -0.360 0.000 3.357 286 E HA -0.439 3.904 4.350 -0.011 0.000 0.416 286 E C 0.335 176.864 176.600 -0.119 0.000 1.565 286 E CA 1.972 58.198 56.400 -0.291 0.000 1.422 286 E CB -0.742 28.742 29.700 -0.359 0.000 1.536 286 E HN 0.847 nan 8.360 nan 0.000 0.459 287 N N 2.211 120.864 118.700 -0.079 0.000 2.398 287 N HA 0.058 4.791 4.740 -0.011 0.000 0.188 287 N C -0.057 175.442 175.510 -0.019 0.000 1.122 287 N CA 0.750 53.774 53.050 -0.043 0.000 0.866 287 N CB 0.210 38.672 38.487 -0.042 0.000 0.970 287 N HN 0.126 nan 8.380 nan 0.000 0.462 288 K N 0.735 121.140 120.400 0.009 0.000 2.159 288 K HA 0.355 4.668 4.320 -0.011 0.000 0.266 288 K C -0.393 176.204 176.600 -0.005 0.000 0.975 288 K CA -0.712 55.573 56.287 -0.003 0.000 0.865 288 K CB 1.299 33.795 32.500 -0.007 0.000 1.087 288 K HN -0.074 nan 8.250 nan 0.000 0.446 289 R N 3.307 123.783 120.500 -0.039 0.000 2.310 289 R HA 0.427 4.761 4.340 -0.011 0.000 0.324 289 R C -0.526 175.727 176.300 -0.079 0.000 0.955 289 R CA -0.550 55.526 56.100 -0.041 0.000 0.830 289 R CB 0.574 30.846 30.300 -0.047 0.000 1.154 289 R HN 0.578 nan 8.270 nan 0.000 0.458 290 I N 2.194 122.718 120.570 -0.076 0.000 2.382 290 I HA 0.217 4.380 4.170 -0.011 0.000 0.286 290 I C 0.083 176.172 176.117 -0.046 0.000 1.002 290 I CA -0.456 60.768 61.300 -0.127 0.000 1.135 290 I CB 2.119 39.934 38.000 -0.307 0.000 1.288 290 I HN 0.301 nan 8.210 nan 0.000 0.448 291 T N 5.841 120.348 114.554 -0.078 0.000 2.743 291 T HA 0.465 4.809 4.350 -0.011 0.000 0.293 291 T C -0.065 174.596 174.700 -0.065 0.000 0.945 291 T CA -0.431 61.628 62.100 -0.068 0.000 1.030 291 T CB 1.254 70.070 68.868 -0.086 0.000 0.912 291 T HN 0.181 nan 8.240 nan 0.000 0.483 292 V N 3.676 123.575 119.914 -0.025 0.000 2.604 292 V HA 0.393 4.506 4.120 -0.011 0.000 0.305 292 V C -0.090 175.993 176.094 -0.019 0.000 1.043 292 V CA -0.936 61.328 62.300 -0.060 0.000 0.888 292 V CB 2.027 33.776 31.823 -0.123 0.000 0.995 292 V HN 0.843 nan 8.190 nan 0.000 0.429 293 E N 2.862 123.050 120.200 -0.019 0.000 2.129 293 E HA 0.626 4.970 4.350 -0.011 0.000 0.268 293 E C 0.310 176.929 176.600 0.030 0.000 0.900 293 E CA 0.074 56.475 56.400 0.002 0.000 0.755 293 E CB 1.840 31.534 29.700 -0.011 0.000 1.117 293 E HN 1.093 nan 8.360 nan 0.000 0.410 294 G N 2.052 110.883 108.800 0.052 0.000 2.661 294 G HA2 0.242 4.196 3.960 -0.011 0.000 0.685 294 G HA3 0.242 4.196 3.960 -0.011 0.000 0.685 294 G C 0.135 175.109 174.900 0.123 0.000 1.298 294 G CA -0.423 44.720 45.100 0.071 0.000 0.855 294 G HN 1.052 nan 8.290 nan 0.000 0.560 295 G N -1.145 107.733 108.800 0.130 0.000 2.755 295 G HA2 0.328 4.282 3.960 -0.011 0.000 0.686 295 G HA3 0.328 4.282 3.960 -0.011 0.000 0.686 295 G C -0.196 174.827 174.900 0.204 0.000 1.427 295 G CA 0.297 45.491 45.100 0.155 0.000 0.873 295 G HN 1.569 nan 8.290 nan 0.000 0.580 296 M N 1.812 121.545 119.600 0.222 0.000 2.205 296 M HA 0.370 4.843 4.480 -0.011 0.000 0.344 296 M C -2.039 174.393 176.300 0.221 0.000 1.085 296 M CA -2.058 53.389 55.300 0.245 0.000 1.001 296 M CB 1.214 33.995 32.600 0.300 0.000 1.626 296 M HN 0.353 nan 8.290 nan 0.000 0.442 297 P HA 0.184 nan 4.420 nan 0.000 0.275 297 P C 0.347 177.757 177.300 0.184 0.000 1.228 297 P CA -0.145 63.093 63.100 0.230 0.000 0.786 297 P CB 0.513 32.354 31.700 0.236 0.000 0.927 298 S N 0.355 116.154 115.700 0.165 0.000 2.501 298 S HA 0.051 4.515 4.470 -0.011 0.000 0.220 298 S C 1.745 176.419 174.600 0.123 0.000 0.997 298 S CA 0.631 58.915 58.200 0.140 0.000 0.919 298 S CB -0.870 62.400 63.200 0.117 0.000 0.778 298 S HN 0.529 nan 8.310 nan 0.000 0.523 299 G N 0.548 109.420 108.800 0.121 0.000 3.042 299 G HA2 0.130 4.083 3.960 -0.011 0.000 0.212 299 G HA3 0.130 4.083 3.960 -0.011 0.000 0.212 299 G C 0.481 175.433 174.900 0.086 0.000 1.166 299 G CA -0.013 45.143 45.100 0.093 0.000 0.767 299 G HN 0.601 nan 8.290 nan 0.000 0.546 300 C N 0.993 120.352 119.300 0.099 0.000 2.676 300 C HA 0.559 5.012 4.460 -0.011 0.000 0.416 300 C C 1.473 176.530 174.990 0.113 0.000 1.299 300 C CA -0.473 58.606 59.018 0.101 0.000 2.048 300 C CB 0.370 28.178 27.740 0.114 0.000 2.713 300 C HN 0.320 nan 8.230 nan 0.000 0.624 301 S N 3.557 119.326 115.700 0.115 0.000 2.537 301 S HA 0.406 4.870 4.470 -0.011 0.000 0.286 301 S C 0.843 175.511 174.600 0.112 0.000 1.299 301 S CA 0.644 58.907 58.200 0.105 0.000 1.067 301 S CB 0.200 63.450 63.200 0.084 0.000 0.864 301 S HN 2.587 nan 8.310 nan 0.000 0.494 302 A N 3.233 126.135 122.820 0.137 0.000 2.872 302 A HA -0.177 4.136 4.320 -0.011 0.000 0.273 302 A C 1.581 179.269 177.584 0.173 0.000 1.442 302 A CA 1.505 53.641 52.037 0.165 0.000 0.801 302 A CB -2.967 16.137 19.000 0.173 0.000 1.031 302 A HN 1.254 nan 8.150 nan 0.000 0.582 303 T N -0.892 113.761 114.554 0.166 0.000 2.746 303 T HA -0.130 4.214 4.350 -0.011 0.000 0.267 303 T C 1.991 176.813 174.700 0.203 0.000 1.039 303 T CA 2.653 64.863 62.100 0.184 0.000 1.142 303 T CB -0.307 68.666 68.868 0.174 0.000 0.866 303 T HN 0.867 nan 8.240 nan 0.000 0.444 304 S N 0.631 116.447 115.700 0.193 0.000 2.368 304 S HA 0.018 4.482 4.470 -0.011 0.000 0.225 304 S C 1.913 176.595 174.600 0.136 0.000 1.030 304 S CA 1.391 59.701 58.200 0.183 0.000 0.999 304 S CB -0.371 62.931 63.200 0.170 0.000 0.844 304 S HN 0.529 nan 8.310 nan 0.000 0.459 305 I N 1.188 121.848 120.570 0.151 0.000 2.202 305 I HA -0.143 4.020 4.170 -0.011 0.000 0.242 305 I C 1.943 178.192 176.117 0.221 0.000 1.091 305 I CA 0.782 62.182 61.300 0.166 0.000 1.368 305 I CB -0.281 37.838 38.000 0.199 0.000 1.058 305 I HN 0.241 nan 8.210 nan 0.000 0.410 306 I N 0.937 121.654 120.570 0.245 0.000 2.163 306 I HA -0.299 3.864 4.170 -0.011 0.000 0.243 306 I C 2.240 178.435 176.117 0.130 0.000 1.085 306 I CA 1.644 63.089 61.300 0.242 0.000 1.347 306 I CB -1.606 36.557 38.000 0.272 0.000 1.044 306 I HN 0.334 nan 8.210 nan 0.000 0.408 307 N N 0.526 119.338 118.700 0.187 0.000 2.166 307 N HA -0.137 4.597 4.740 -0.011 0.000 0.186 307 N C 1.829 177.501 175.510 0.271 0.000 1.019 307 N CA 1.742 54.981 53.050 0.315 0.000 0.856 307 N CB -0.411 38.371 38.487 0.492 0.000 0.993 307 N HN 0.365 nan 8.380 nan 0.000 0.426 308 T N 1.656 116.307 114.554 0.163 0.000 2.737 308 T HA 0.028 4.371 4.350 -0.011 0.000 0.265 308 T C 2.139 176.853 174.700 0.024 0.000 1.038 308 T CA 0.629 62.785 62.100 0.092 0.000 1.144 308 T CB -0.112 68.793 68.868 0.062 0.000 0.866 308 T HN 0.166 nan 8.240 nan 0.000 0.434 309 I N 0.690 121.285 120.570 0.043 0.000 2.179 309 I HA -0.142 4.021 4.170 -0.011 0.000 0.242 309 I C 2.281 178.248 176.117 -0.250 0.000 1.088 309 I CA 1.187 62.462 61.300 -0.041 0.000 1.357 309 I CB -0.402 37.697 38.000 0.164 0.000 1.051 309 I HN 0.182 nan 8.210 nan 0.000 0.409 310 L N 0.283 121.361 121.223 -0.243 0.000 2.042 310 L HA -0.276 4.057 4.340 -0.011 0.000 0.210 310 L C 2.286 178.798 176.870 -0.597 0.000 1.076 310 L CA 1.852 56.369 54.840 -0.538 0.000 0.749 310 L CB -0.780 40.791 42.059 -0.815 0.000 0.893 310 L HN 0.359 nan 8.230 nan 0.000 0.432 311 N N -0.276 118.346 118.700 -0.130 0.000 2.104 311 N HA -0.223 4.511 4.740 -0.011 0.000 0.190 311 N C 1.731 177.282 175.510 0.068 0.000 1.024 311 N CA 1.182 54.303 53.050 0.119 0.000 0.853 311 N CB 0.066 38.611 38.487 0.096 0.000 1.008 311 N HN 0.334 nan 8.380 nan 0.000 0.424 312 N N 0.550 119.158 118.700 -0.154 0.000 2.084 312 N HA -0.130 4.603 4.740 -0.011 0.000 0.190 312 N C 1.781 177.145 175.510 -0.243 0.000 1.030 312 N CA 1.126 54.010 53.050 -0.277 0.000 0.849 312 N CB -0.129 37.851 38.487 -0.846 0.000 1.012 312 N HN 0.344 nan 8.380 nan 0.000 0.423 313 I N 0.394 120.750 120.570 -0.357 0.000 2.315 313 I HA -0.238 3.926 4.170 -0.011 0.000 0.248 313 I C 1.925 178.077 176.117 0.058 0.000 1.117 313 I CA 0.737 61.890 61.300 -0.244 0.000 1.404 313 I CB -0.329 37.407 38.000 -0.441 0.000 1.071 313 I HN 0.058 nan 8.210 nan 0.000 0.419 314 Y N 0.770 121.130 120.300 0.100 0.000 2.165 314 Y HA -0.191 4.352 4.550 -0.011 0.000 0.286 314 Y C 2.666 178.616 175.900 0.084 0.000 1.155 314 Y CA 0.862 59.094 58.100 0.220 0.000 1.164 314 Y CB -1.268 37.489 38.460 0.496 0.000 0.978 314 Y HN -0.027 nan 8.280 nan 0.000 0.513 315 V N -0.437 119.669 119.914 0.320 0.000 2.358 315 V HA -0.240 3.874 4.120 -0.011 0.000 0.246 315 V C 2.379 178.410 176.094 -0.105 0.000 1.047 315 V CA 1.375 63.742 62.300 0.112 0.000 1.035 315 V CB -0.952 30.937 31.823 0.110 0.000 0.658 315 V HN 0.277 nan 8.190 nan 0.000 0.452 316 L N -0.396 120.852 121.223 0.042 0.000 2.046 316 L HA -0.179 4.155 4.340 -0.011 0.000 0.208 316 L C 2.321 179.197 176.870 0.010 0.000 1.077 316 L CA 2.110 57.001 54.840 0.084 0.000 0.747 316 L CB -0.918 41.239 42.059 0.162 0.000 0.896 316 L HN 0.491 nan 8.230 nan 0.000 0.432 317 Y N 0.065 120.308 120.300 -0.096 0.000 2.145 317 Y HA -0.178 4.366 4.550 -0.011 0.000 0.286 317 Y C 2.353 178.130 175.900 -0.205 0.000 1.145 317 Y CA 1.951 59.995 58.100 -0.093 0.000 1.148 317 Y CB -0.575 37.913 38.460 0.047 0.000 0.981 317 Y HN 0.204 nan 8.280 nan 0.000 0.507 318 A N 0.418 123.083 122.820 -0.259 0.000 1.902 318 A HA -0.138 4.175 4.320 -0.011 0.000 0.217 318 A C 2.276 179.543 177.584 -0.529 0.000 1.181 318 A CA 1.821 53.537 52.037 -0.535 0.000 0.623 318 A CB -1.113 17.267 19.000 -1.034 0.000 0.818 318 A HN 0.577 nan 8.150 nan 0.000 0.443 319 L N -1.331 119.654 121.223 -0.397 0.000 2.109 319 L HA -0.104 4.229 4.340 -0.011 0.000 0.207 319 L C 2.794 179.550 176.870 -0.191 0.000 1.086 319 L CA 1.103 55.785 54.840 -0.264 0.000 0.760 319 L CB -0.326 41.596 42.059 -0.228 0.000 0.910 319 L HN 0.319 nan 8.230 nan 0.000 0.437 320 R N -0.622 119.744 120.500 -0.225 0.000 2.148 320 R HA -0.091 4.243 4.340 -0.011 0.000 0.223 320 R C 2.282 178.397 176.300 -0.308 0.000 1.088 320 R CA 0.632 56.612 56.100 -0.200 0.000 0.985 320 R CB -0.117 30.093 30.300 -0.151 0.000 0.880 320 R HN 0.235 nan 8.270 nan 0.000 0.451 321 R N -0.738 119.467 120.500 -0.493 0.000 2.193 321 R HA -0.118 4.215 4.340 -0.011 0.000 0.213 321 R C 1.582 177.506 176.300 -0.627 0.000 1.055 321 R CA 1.224 56.988 56.100 -0.559 0.000 0.995 321 R CB 0.065 29.949 30.300 -0.692 0.000 0.893 321 R HN 0.248 nan 8.270 nan 0.000 0.459 322 H N -1.778 116.779 119.070 -0.856 0.000 2.460 322 H HA 0.185 4.735 4.556 -0.011 0.000 0.297 322 H C -0.537 174.409 175.328 -0.637 0.000 1.023 322 H CA 0.611 56.147 56.048 -0.854 0.000 1.321 322 H CB 0.348 29.478 29.762 -1.054 0.000 1.455 322 H HN -0.027 nan 8.280 nan 0.000 0.539 323 Y N 0.138 120.260 120.300 -0.296 0.000 2.496 323 Y HA 0.558 5.102 4.550 -0.011 0.000 0.331 323 Y C 0.584 176.357 175.900 -0.211 0.000 1.140 323 Y CA -0.487 57.456 58.100 -0.261 0.000 1.166 323 Y CB 1.064 39.407 38.460 -0.195 0.000 1.249 323 Y HN 0.232 nan 8.280 nan 0.000 0.479 324 E N -0.329 119.877 120.200 0.010 0.000 2.214 324 E HA 0.495 4.839 4.350 -0.011 0.000 0.274 324 E C 0.755 177.329 176.600 -0.044 0.000 0.977 324 E CA -0.737 55.641 56.400 -0.037 0.000 0.827 324 E CB 1.016 30.689 29.700 -0.045 0.000 1.130 324 E HN 1.254 nan 8.360 nan 0.000 0.394 325 G N 0.071 108.843 108.800 -0.047 0.000 2.160 325 G HA2 -0.177 3.776 3.960 -0.011 0.000 0.251 325 G HA3 -0.177 3.776 3.960 -0.011 0.000 0.251 325 G C 0.391 175.253 174.900 -0.063 0.000 1.008 325 G CA 0.209 45.278 45.100 -0.052 0.000 0.724 325 G HN 1.241 nan 8.290 nan 0.000 0.514 326 V N 1.112 120.998 119.914 -0.047 0.000 2.470 326 V HA 0.452 4.566 4.120 -0.011 0.000 0.276 326 V C 0.444 176.548 176.094 0.016 0.000 1.040 326 V CA -0.025 62.261 62.300 -0.023 0.000 1.008 326 V CB 1.306 33.132 31.823 0.004 0.000 0.990 326 V HN 0.390 nan 8.190 nan 0.000 0.477 327 E N 3.442 123.657 120.200 0.024 0.000 2.370 327 E HA 0.440 4.784 4.350 -0.011 0.000 0.259 327 E C 0.855 177.448 176.600 -0.011 0.000 0.947 327 E CA -0.893 55.517 56.400 0.018 0.000 0.809 327 E CB 1.715 31.414 29.700 -0.001 0.000 1.300 327 E HN 0.354 nan 8.360 nan 0.000 0.419 328 L N 0.826 122.010 121.223 -0.067 0.000 2.201 328 L HA -0.158 4.175 4.340 -0.011 0.000 0.212 328 L C 1.496 178.168 176.870 -0.330 0.000 1.105 328 L CA 1.259 55.968 54.840 -0.218 0.000 0.775 328 L CB -0.212 41.783 42.059 -0.107 0.000 0.913 328 L HN 0.483 nan 8.230 nan 0.000 0.440 329 D N -2.373 117.942 120.400 -0.142 0.000 2.339 329 D HA -0.067 4.566 4.640 -0.011 0.000 0.217 329 D C 1.520 177.838 176.300 0.031 0.000 1.050 329 D CA 0.427 54.387 54.000 -0.066 0.000 0.856 329 D CB -0.140 40.660 40.800 -0.001 0.000 0.922 329 D HN 0.135 nan 8.370 nan 0.000 0.518 330 T N -0.211 114.360 114.554 0.029 0.000 2.915 330 T HA -0.039 4.304 4.350 -0.011 0.000 0.269 330 T C 0.427 175.356 174.700 0.381 0.000 1.071 330 T CA 1.145 63.377 62.100 0.220 0.000 1.132 330 T CB -0.279 68.675 68.868 0.143 0.000 0.878 330 T HN 0.502 nan 8.240 nan 0.000 0.479 331 Y N -1.185 119.218 120.300 0.172 0.000 2.818 331 Y HA 0.760 5.304 4.550 -0.011 0.000 0.322 331 Y C -0.569 175.376 175.900 0.074 0.000 1.323 331 Y CA -1.575 56.620 58.100 0.157 0.000 1.090 331 Y CB 1.237 39.794 38.460 0.162 0.000 1.328 331 Y HN -0.232 nan 8.280 nan 0.000 0.482 332 T N 1.952 116.586 114.554 0.134 0.000 2.903 332 T HA 0.778 5.121 4.350 -0.011 0.000 0.299 332 T C -1.271 173.611 174.700 0.304 0.000 1.093 332 T CA -0.725 61.397 62.100 0.035 0.000 1.002 332 T CB 1.013 69.768 68.868 -0.188 0.000 1.127 332 T HN 0.997 nan 8.240 nan 0.000 0.488 333 M N 2.754 122.515 119.600 0.269 0.000 2.534 333 M HA 0.749 5.223 4.480 -0.011 0.000 0.280 333 M C -2.078 174.336 176.300 0.191 0.000 1.217 333 M CA -1.061 54.426 55.300 0.312 0.000 0.893 333 M CB 2.015 34.797 32.600 0.303 0.000 1.730 333 M HN 0.526 nan 8.290 nan 0.000 0.483 334 I N 2.079 122.700 120.570 0.084 0.000 2.582 334 I HA 0.809 4.972 4.170 -0.011 0.000 0.292 334 I C -0.996 175.053 176.117 -0.113 0.000 1.066 334 I CA 0.197 61.429 61.300 -0.114 0.000 1.053 334 I CB 2.288 40.058 38.000 -0.384 0.000 1.241 334 I HN 0.972 nan 8.210 nan 0.000 0.421 335 S N 5.376 121.133 115.700 0.094 0.000 2.627 335 S HA 0.613 5.076 4.470 -0.011 0.000 0.283 335 S C -1.273 173.565 174.600 0.397 0.000 1.127 335 S CA -0.621 57.742 58.200 0.271 0.000 0.863 335 S CB 1.541 64.832 63.200 0.153 0.000 1.121 335 S HN 0.620 nan 8.310 nan 0.000 0.479 336 Y N 0.904 121.365 120.300 0.269 0.000 2.400 336 Y HA 0.502 5.045 4.550 -0.011 0.000 0.335 336 Y C 0.878 176.813 175.900 0.060 0.000 1.066 336 Y CA 0.350 58.532 58.100 0.136 0.000 1.285 336 Y CB 0.478 38.949 38.460 0.018 0.000 1.103 336 Y HN 1.466 nan 8.280 nan 0.000 0.490 337 G N 4.074 113.026 108.800 0.253 0.000 2.596 337 G HA2 -0.448 3.505 3.960 -0.011 0.000 0.304 337 G HA3 -0.448 3.505 3.960 -0.011 0.000 0.304 337 G C 0.845 175.696 174.900 -0.083 0.000 1.189 337 G CA 0.846 46.065 45.100 0.199 0.000 0.986 337 G HN 0.762 nan 8.290 nan 0.000 0.548 338 D N 1.228 121.487 120.400 -0.236 0.000 2.317 338 D HA 0.068 4.702 4.640 -0.011 0.000 0.211 338 D C 0.624 176.791 176.300 -0.222 0.000 0.966 338 D CA 0.990 54.538 54.000 -0.754 0.000 0.876 338 D CB -0.298 40.241 40.800 -0.435 0.000 0.927 338 D HN 0.343 nan 8.370 nan 0.000 0.519 339 D N 0.312 120.713 120.400 0.002 0.000 2.389 339 D HA 0.358 4.991 4.640 -0.011 0.000 0.247 339 D C -0.521 175.976 176.300 0.328 0.000 1.128 339 D CA -0.267 53.826 54.000 0.155 0.000 0.884 339 D CB 0.824 41.667 40.800 0.071 0.000 1.194 339 D HN 0.140 nan 8.370 nan 0.000 0.441 340 I N 2.812 123.565 120.570 0.306 0.000 2.722 340 I HA 0.310 4.473 4.170 -0.011 0.000 0.292 340 I C -1.837 174.261 176.117 -0.031 0.000 1.267 340 I CA -0.564 60.832 61.300 0.161 0.000 1.036 340 I CB 2.073 40.165 38.000 0.154 0.000 1.281 340 I HN 0.090 nan 8.210 nan 0.000 0.423 341 V N 7.320 127.057 119.914 -0.296 0.000 2.444 341 V HA 0.623 4.736 4.120 -0.011 0.000 0.294 341 V C -0.573 175.336 176.094 -0.309 0.000 1.022 341 V CA -0.649 61.367 62.300 -0.473 0.000 0.850 341 V CB 1.622 32.829 31.823 -1.026 0.000 0.992 341 V HN 0.535 nan 8.190 nan 0.000 0.426 342 V N 3.504 123.354 119.914 -0.106 0.000 2.581 342 V HA 0.967 5.080 4.120 -0.011 0.000 0.303 342 V C 0.232 176.510 176.094 0.306 0.000 1.041 342 V CA -0.386 62.014 62.300 0.166 0.000 0.907 342 V CB 1.760 33.704 31.823 0.202 0.000 0.994 342 V HN 1.037 nan 8.190 nan 0.000 0.442 343 A N 2.716 125.762 122.820 0.378 0.000 2.539 343 A HA 0.959 5.273 4.320 -0.011 0.000 0.296 343 A C -0.655 177.089 177.584 0.268 0.000 1.073 343 A CA -0.520 51.658 52.037 0.236 0.000 0.700 343 A CB 2.271 21.294 19.000 0.040 0.000 1.296 343 A HN 0.920 nan 8.150 nan 0.000 0.405 344 S N -0.705 115.206 115.700 0.352 0.000 2.552 344 S HA 0.441 4.905 4.470 -0.011 0.000 0.272 344 S C -0.927 173.907 174.600 0.389 0.000 1.150 344 S CA -0.423 58.061 58.200 0.473 0.000 0.849 344 S CB 1.413 65.020 63.200 0.678 0.000 1.113 344 S HN 0.595 nan 8.310 nan 0.000 0.458 345 D N 0.861 121.432 120.400 0.286 0.000 2.333 345 D HA 0.135 4.768 4.640 -0.011 0.000 0.208 345 D C -0.283 175.982 176.300 -0.057 0.000 0.984 345 D CA 0.875 54.891 54.000 0.026 0.000 0.873 345 D CB 0.061 40.767 40.800 -0.157 0.000 0.935 345 D HN 0.487 nan 8.370 nan 0.000 0.521 346 Y N 1.459 121.872 120.300 0.188 0.000 2.309 346 Y HA 0.121 4.665 4.550 -0.011 0.000 0.327 346 Y C 0.754 176.790 175.900 0.226 0.000 1.172 346 Y CA -0.608 57.574 58.100 0.136 0.000 1.280 346 Y CB 0.582 39.069 38.460 0.047 0.000 1.234 346 Y HN -0.268 nan 8.280 nan 0.000 0.512 347 D N 4.126 124.725 120.400 0.331 0.000 2.600 347 D HA 0.118 4.752 4.640 -0.011 0.000 0.226 347 D C -0.288 176.221 176.300 0.348 0.000 1.119 347 D CA 0.233 54.439 54.000 0.344 0.000 1.051 347 D CB -0.293 40.653 40.800 0.242 0.000 1.106 347 D HN 0.380 nan 8.370 nan 0.000 0.491 348 L N 0.983 122.462 121.223 0.427 0.000 2.416 348 L HA 0.080 4.414 4.340 -0.011 0.000 0.272 348 L C 0.952 177.954 176.870 0.220 0.000 1.161 348 L CA -0.090 54.850 54.840 0.167 0.000 0.845 348 L CB 0.545 42.521 42.059 -0.138 0.000 1.119 348 L HN 0.017 nan 8.230 nan 0.000 0.464 349 D N 2.117 122.630 120.400 0.189 0.000 2.479 349 D HA 0.128 4.762 4.640 -0.011 0.000 0.218 349 D C 0.601 176.816 176.300 -0.142 0.000 1.131 349 D CA -0.159 53.910 54.000 0.115 0.000 0.916 349 D CB 0.415 41.303 40.800 0.147 0.000 1.022 349 D HN 0.261 nan 8.370 nan 0.000 0.515 350 F N 1.362 121.110 119.950 -0.337 0.000 2.502 350 F HA -0.032 4.488 4.527 -0.011 0.000 0.298 350 F C 2.197 177.751 175.800 -0.409 0.000 1.111 350 F CA 0.572 58.178 58.000 -0.658 0.000 1.445 350 F CB 0.246 38.393 39.000 -1.421 0.000 1.081 350 F HN 0.345 nan 8.300 nan 0.000 0.558 351 E N 0.387 120.642 120.200 0.092 0.000 2.106 351 E HA -0.106 4.238 4.350 -0.011 0.000 0.192 351 E C 2.171 178.777 176.600 0.010 0.000 0.984 351 E CA 1.138 57.650 56.400 0.187 0.000 0.806 351 E CB -0.234 29.596 29.700 0.215 0.000 0.750 351 E HN 0.219 nan 8.360 nan 0.000 0.458 352 A N -0.012 122.735 122.820 -0.121 0.000 2.119 352 A HA 0.004 4.318 4.320 -0.011 0.000 0.217 352 A C 1.934 179.325 177.584 -0.321 0.000 1.153 352 A CA 0.584 52.451 52.037 -0.282 0.000 0.692 352 A CB -0.372 18.325 19.000 -0.505 0.000 0.799 352 A HN 0.304 nan 8.150 nan 0.000 0.458 353 L N -1.078 119.997 121.223 -0.248 0.000 2.418 353 L HA -0.055 4.279 4.340 -0.011 0.000 0.218 353 L C 2.200 179.159 176.870 0.147 0.000 1.125 353 L CA 0.539 55.345 54.840 -0.056 0.000 0.835 353 L CB -0.366 41.539 42.059 -0.257 0.000 0.953 353 L HN 0.332 nan 8.230 nan 0.000 0.454 354 K N 0.724 121.168 120.400 0.074 0.000 2.034 354 K HA -0.192 4.122 4.320 -0.011 0.000 0.214 354 K C -0.403 176.235 176.600 0.063 0.000 1.051 354 K CA 1.880 58.235 56.287 0.113 0.000 0.931 354 K CB -1.177 31.372 32.500 0.082 0.000 0.715 354 K HN 0.300 nan 8.250 nan 0.000 0.446 355 P HA -0.151 nan 4.420 nan 0.000 0.218 355 P C 0.698 177.890 177.300 -0.181 0.000 1.149 355 P CA 1.611 64.601 63.100 -0.183 0.000 0.817 355 P CB -0.094 31.404 31.700 -0.337 0.000 0.785 356 H N -1.694 117.368 119.070 -0.015 0.000 2.389 356 H HA 0.008 4.558 4.556 -0.011 0.000 0.299 356 H C 1.836 177.166 175.328 0.004 0.000 1.081 356 H CA 0.995 57.007 56.048 -0.059 0.000 1.345 356 H CB -0.870 28.762 29.762 -0.217 0.000 1.393 356 H HN 0.077 nan 8.280 nan 0.000 0.520 357 F N 1.183 121.205 119.950 0.120 0.000 2.234 357 F HA -0.125 4.395 4.527 -0.012 0.000 0.299 357 F C 2.165 177.970 175.800 0.007 0.000 1.087 357 F CA 0.832 58.876 58.000 0.073 0.000 1.340 357 F CB 0.088 39.130 39.000 0.070 0.000 1.031 357 F HN -0.026 nan 8.300 nan 0.000 0.500 358 K N 0.232 120.737 120.400 0.175 0.000 2.147 358 K HA -0.121 4.192 4.320 -0.011 0.000 0.205 358 K C 2.182 178.800 176.600 0.029 0.000 1.049 358 K CA 1.442 57.774 56.287 0.075 0.000 0.936 358 K CB -0.825 31.697 32.500 0.036 0.000 0.722 358 K HN 0.338 nan 8.250 nan 0.000 0.446 359 S N 0.620 116.348 115.700 0.047 0.000 2.469 359 S HA -0.067 4.396 4.470 -0.011 0.000 0.238 359 S C 1.854 176.425 174.600 -0.049 0.000 0.998 359 S CA 0.723 58.946 58.200 0.038 0.000 0.957 359 S CB -0.341 62.941 63.200 0.135 0.000 0.764 359 S HN 0.219 nan 8.310 nan 0.000 0.514 360 L N 0.450 121.602 121.223 -0.118 0.000 2.585 360 L HA 0.416 4.749 4.340 -0.011 0.000 0.226 360 L C 1.841 178.593 176.870 -0.196 0.000 1.113 360 L CA 0.354 55.020 54.840 -0.289 0.000 0.876 360 L CB -0.312 41.416 42.059 -0.550 0.000 1.072 360 L HN 0.523 nan 8.230 nan 0.000 0.468 361 G N -0.607 108.138 108.800 -0.092 0.000 2.141 361 G HA2 -0.196 3.758 3.960 -0.011 0.000 0.231 361 G HA3 -0.196 3.758 3.960 -0.011 0.000 0.231 361 G C 0.114 175.003 174.900 -0.019 0.000 0.984 361 G CA -0.380 44.688 45.100 -0.053 0.000 0.660 361 G HN 0.260 nan 8.290 nan 0.000 0.525 362 Q N 0.682 120.495 119.800 0.023 0.000 2.256 362 Q HA 0.565 4.898 4.340 -0.011 0.000 0.257 362 Q C -0.422 175.684 176.000 0.177 0.000 0.936 362 Q CA -0.038 55.853 55.803 0.146 0.000 0.903 362 Q CB 1.690 30.591 28.738 0.272 0.000 1.263 362 Q HN 0.220 nan 8.270 nan 0.000 0.440 363 T N 3.323 117.971 114.554 0.158 0.000 2.770 363 T HA 0.510 4.853 4.350 -0.011 0.000 0.297 363 T C 0.499 175.199 174.700 0.000 0.000 0.997 363 T CA -0.525 61.621 62.100 0.077 0.000 0.949 363 T CB -0.144 68.756 68.868 0.053 0.000 0.941 363 T HN 0.461 nan 8.240 nan 0.000 0.457 364 I N 1.505 122.003 120.570 -0.119 0.000 2.385 364 I HA 0.788 4.952 4.170 -0.011 0.000 0.294 364 I C 0.146 176.254 176.117 -0.015 0.000 0.988 364 I CA -0.550 60.596 61.300 -0.258 0.000 1.265 364 I CB 1.379 39.025 38.000 -0.590 0.000 1.388 364 I HN 0.529 nan 8.210 nan 0.000 0.480 365 T N 2.447 116.972 114.554 -0.048 0.000 2.903 365 T HA 0.614 4.957 4.350 -0.011 0.000 0.299 365 T C -2.935 171.561 174.700 -0.340 0.000 1.093 365 T CA -2.208 59.797 62.100 -0.157 0.000 1.002 365 T CB 1.701 70.484 68.868 -0.140 0.000 1.127 365 T HN 0.384 nan 8.240 nan 0.000 0.488 366 P HA 0.342 nan 4.420 nan 0.000 0.268 366 P C 0.316 177.424 177.300 -0.320 0.000 1.204 366 P CA -0.338 62.295 63.100 -0.779 0.000 0.768 366 P CB 0.482 31.657 31.700 -0.875 0.000 0.842 367 A N 2.889 125.594 122.820 -0.190 0.000 2.081 367 A HA -0.008 4.306 4.320 -0.011 0.000 0.214 367 A C 0.653 178.177 177.584 -0.100 0.000 1.158 367 A CA 0.508 52.480 52.037 -0.108 0.000 0.724 367 A CB -0.560 18.408 19.000 -0.054 0.000 0.826 367 A HN 0.454 nan 8.150 nan 0.000 0.463 368 D N 2.368 122.678 120.400 -0.150 0.000 2.540 368 D HA 0.165 4.798 4.640 -0.011 0.000 0.237 368 D C -0.361 175.877 176.300 -0.104 0.000 1.181 368 D CA 0.514 54.427 54.000 -0.144 0.000 1.119 368 D CB -0.437 40.158 40.800 -0.341 0.000 1.119 368 D HN 0.339 nan 8.370 nan 0.000 0.498 369 K N -0.309 120.062 120.400 -0.049 0.000 1.209 369 K HA -0.162 4.152 4.320 -0.011 0.000 0.662 369 K C -0.318 176.230 176.600 -0.087 0.000 2.557 369 K CA 0.332 56.594 56.287 -0.042 0.000 1.862 369 K CB -0.653 31.837 32.500 -0.018 0.000 2.770 369 K HN 0.193 nan 8.250 nan 0.000 0.198 370 S N 1.628 117.286 115.700 -0.070 0.000 4.139 370 S HA 0.061 4.524 4.470 -0.011 0.000 0.215 370 S C -0.108 174.441 174.600 -0.084 0.000 1.390 370 S CA -0.178 57.968 58.200 -0.089 0.000 0.885 370 S CB -0.141 63.020 63.200 -0.064 0.000 1.560 370 S HN 0.422 nan 8.310 nan 0.000 0.449 371 D N 1.196 121.530 120.400 -0.109 0.000 2.487 371 D HA 0.234 4.867 4.640 -0.011 0.000 0.262 371 D C 0.171 176.418 176.300 -0.089 0.000 1.130 371 D CA -0.999 52.953 54.000 -0.080 0.000 1.038 371 D CB 0.748 41.509 40.800 -0.066 0.000 1.142 371 D HN 0.231 nan 8.370 nan 0.000 0.575 372 K N 1.148 121.519 120.400 -0.048 0.000 2.146 372 K HA 0.418 4.731 4.320 -0.011 0.000 0.220 372 K C 0.629 177.211 176.600 -0.031 0.000 1.227 372 K CA -0.199 56.070 56.287 -0.031 0.000 1.185 372 K CB -0.993 31.506 32.500 -0.002 0.000 1.333 372 K HN 0.593 nan 8.250 nan 0.000 0.242 373 G N 1.651 110.400 108.800 -0.085 0.000 2.828 373 G HA2 -0.285 3.668 3.960 -0.011 0.000 0.463 373 G HA3 -0.285 3.668 3.960 -0.011 0.000 0.463 373 G C -0.698 174.132 174.900 -0.118 0.000 1.394 373 G CA -0.830 44.225 45.100 -0.075 0.000 0.862 373 G HN 0.415 nan 8.290 nan 0.000 0.540 374 F N 0.068 120.055 119.950 0.062 0.000 2.443 374 F HA 0.489 5.009 4.527 -0.011 0.000 0.353 374 F C 1.333 177.226 175.800 0.156 0.000 1.101 374 F CA 0.441 58.504 58.000 0.106 0.000 1.226 374 F CB 1.359 40.459 39.000 0.166 0.000 1.140 374 F HN 0.568 nan 8.300 nan 0.000 0.557 375 V N 1.744 121.850 119.914 0.320 0.000 3.046 375 V HA 0.674 4.788 4.120 -0.011 0.000 0.316 375 V C -0.530 175.748 176.094 0.306 0.000 1.104 375 V CA -1.264 61.201 62.300 0.274 0.000 1.006 375 V CB 1.735 33.681 31.823 0.204 0.000 1.058 375 V HN 0.627 nan 8.190 nan 0.000 0.440 376 L N 1.417 122.795 121.223 0.258 0.000 2.400 376 L HA 0.797 5.130 4.340 -0.011 0.000 0.264 376 L C 1.494 178.420 176.870 0.094 0.000 1.061 376 L CA 0.316 55.256 54.840 0.167 0.000 0.799 376 L CB 1.276 43.450 42.059 0.192 0.000 1.240 376 L HN 1.176 nan 8.230 nan 0.000 0.461 377 G N -0.849 107.934 108.800 -0.028 0.000 2.199 377 G HA2 -0.255 3.698 3.960 -0.011 0.000 0.254 377 G HA3 -0.255 3.698 3.960 -0.011 0.000 0.254 377 G C 0.135 174.973 174.900 -0.104 0.000 0.982 377 G CA -0.152 44.914 45.100 -0.057 0.000 0.632 377 G HN 0.661 nan 8.290 nan 0.000 0.529 378 H N 1.554 120.518 119.070 -0.176 0.000 2.871 378 H HA 0.510 5.060 4.556 -0.011 0.000 0.355 378 H C 1.158 176.382 175.328 -0.175 0.000 1.092 378 H CA 1.226 57.181 56.048 -0.155 0.000 1.420 378 H CB 0.987 30.650 29.762 -0.165 0.000 1.400 378 H HN 0.548 nan 8.280 nan 0.000 0.604 379 S N 1.828 117.515 115.700 -0.022 0.000 2.766 379 S HA 0.242 4.706 4.470 -0.011 0.000 0.307 379 S C 1.233 175.809 174.600 -0.040 0.000 1.121 379 S CA -0.909 57.269 58.200 -0.037 0.000 0.980 379 S CB 0.957 64.151 63.200 -0.009 0.000 1.159 379 S HN 0.708 nan 8.310 nan 0.000 0.546 380 I N 0.988 121.503 120.570 -0.090 0.000 2.676 380 I HA -0.118 4.045 4.170 -0.011 0.000 0.259 380 I C 2.120 178.230 176.117 -0.012 0.000 1.194 380 I CA 1.578 62.741 61.300 -0.229 0.000 1.473 380 I CB -0.382 37.322 38.000 -0.492 0.000 1.096 380 I HN 0.974 nan 8.210 nan 0.000 0.443 381 T N -3.375 111.257 114.554 0.131 0.000 3.160 381 T HA -0.007 4.336 4.350 -0.011 0.000 0.257 381 T C 1.142 176.007 174.700 0.275 0.000 1.147 381 T CA 0.515 62.783 62.100 0.281 0.000 1.064 381 T CB -0.258 68.748 68.868 0.230 0.000 0.949 381 T HN 0.309 nan 8.240 nan 0.000 0.526 382 D N 1.349 121.874 120.400 0.209 0.000 2.392 382 D HA 0.152 4.785 4.640 -0.011 0.000 0.206 382 D C 1.112 177.558 176.300 0.243 0.000 1.046 382 D CA 0.237 54.380 54.000 0.239 0.000 0.865 382 D CB 0.785 41.743 40.800 0.264 0.000 0.969 382 D HN 0.535 nan 8.370 nan 0.000 0.509 383 V N -0.888 119.144 119.914 0.197 0.000 2.973 383 V HA 0.654 4.768 4.120 -0.011 0.000 0.314 383 V C 0.149 176.341 176.094 0.165 0.000 1.066 383 V CA -0.397 61.980 62.300 0.128 0.000 1.021 383 V CB 1.769 33.594 31.823 0.003 0.000 1.076 383 V HN -0.198 nan 8.190 nan 0.000 0.462 384 T N 3.295 117.889 114.554 0.067 0.000 2.856 384 T HA 0.710 5.053 4.350 -0.011 0.000 0.283 384 T C -1.282 173.567 174.700 0.248 0.000 1.008 384 T CA 0.046 62.149 62.100 0.004 0.000 0.997 384 T CB 1.172 69.923 68.868 -0.195 0.000 0.992 384 T HN 0.756 nan 8.240 nan 0.000 0.454 385 F N 3.602 123.636 119.950 0.139 0.000 2.588 385 F HA 0.457 4.977 4.527 -0.011 0.000 0.318 385 F C -0.270 175.682 175.800 0.253 0.000 1.155 385 F CA -1.611 56.510 58.000 0.202 0.000 0.967 385 F CB 0.710 39.874 39.000 0.273 0.000 1.236 385 F HN 0.545 nan 8.300 nan 0.000 0.455 386 L N 6.218 127.211 121.223 -0.383 0.000 3.634 386 L HA -0.352 3.982 4.340 -0.011 0.000 0.423 386 L C 0.752 177.488 176.870 -0.223 0.000 1.253 386 L CA 0.835 55.440 54.840 -0.393 0.000 0.885 386 L CB -1.609 40.177 42.059 -0.455 0.000 1.789 386 L HN 0.875 nan 8.230 nan 0.000 0.904 387 K N -1.978 118.336 120.400 -0.143 0.000 3.130 387 K HA -0.205 4.109 4.320 -0.011 0.000 0.282 387 K C 0.289 176.816 176.600 -0.121 0.000 1.145 387 K CA 1.529 57.745 56.287 -0.117 0.000 0.831 387 K CB -0.680 31.748 32.500 -0.119 0.000 1.226 387 K HN 0.581 nan 8.250 nan 0.000 0.478 388 R N -0.007 120.431 120.500 -0.103 0.000 2.621 388 R HA 0.377 4.710 4.340 -0.011 0.000 0.292 388 R C -0.537 175.772 176.300 0.016 0.000 0.969 388 R CA -0.914 55.117 56.100 -0.115 0.000 0.887 388 R CB 1.166 31.206 30.300 -0.433 0.000 1.180 388 R HN 0.114 nan 8.270 nan 0.000 0.450 389 H N 0.829 119.918 119.070 0.031 0.000 2.546 389 H HA 0.243 4.793 4.556 -0.011 0.000 0.365 389 H C -0.600 174.900 175.328 0.287 0.000 1.220 389 H CA 0.125 56.280 56.048 0.179 0.000 1.386 389 H CB 0.616 30.407 29.762 0.048 0.000 1.510 389 H HN 0.381 nan 8.280 nan 0.000 0.591 390 F N 1.587 121.922 119.950 0.642 0.000 2.303 390 F HA 0.209 4.729 4.527 -0.011 0.000 0.368 390 F C -0.067 176.194 175.800 0.768 0.000 1.105 390 F CA -0.412 57.968 58.000 0.632 0.000 1.153 390 F CB 0.060 39.202 39.000 0.237 0.000 1.362 390 F HN 0.458 nan 8.300 nan 0.000 0.511 391 H N 2.372 121.765 119.070 0.538 0.000 2.529 391 H HA 0.443 4.992 4.556 -0.011 0.000 0.348 391 H C -0.034 175.440 175.328 0.244 0.000 1.152 391 H CA -1.092 55.159 56.048 0.340 0.000 1.202 391 H CB 1.391 31.278 29.762 0.209 0.000 1.562 391 H HN 0.332 nan 8.280 nan 0.000 0.515 392 M N 1.567 121.215 119.600 0.079 0.000 2.211 392 M HA 0.081 4.554 4.480 -0.011 0.000 0.356 392 M C -0.277 175.832 176.300 -0.319 0.000 1.216 392 M CA -0.405 54.737 55.300 -0.265 0.000 1.134 392 M CB 0.540 32.792 32.600 -0.580 0.000 1.564 392 M HN 0.657 nan 8.290 nan 0.000 0.463 393 D N 1.600 121.908 120.400 -0.153 0.000 2.249 393 D HA 0.138 4.771 4.640 -0.011 0.000 0.246 393 D C -0.395 175.794 176.300 -0.185 0.000 1.114 393 D CA 0.096 54.088 54.000 -0.014 0.000 0.854 393 D CB 0.531 41.536 40.800 0.341 0.000 1.132 393 D HN 0.435 nan 8.370 nan 0.000 0.461 394 Y N 1.605 121.982 120.300 0.128 0.000 2.493 394 Y HA 0.274 4.817 4.550 -0.011 0.000 0.275 394 Y C 1.915 177.862 175.900 0.079 0.000 1.183 394 Y CA -0.343 57.797 58.100 0.066 0.000 1.258 394 Y CB 1.139 39.621 38.460 0.037 0.000 1.108 394 Y HN 0.582 nan 8.280 nan 0.000 0.521 395 G N -0.898 108.052 108.800 0.250 0.000 2.709 395 G HA2 -0.076 3.877 3.960 -0.011 0.000 0.208 395 G HA3 -0.076 3.877 3.960 -0.011 0.000 0.208 395 G C 1.448 176.451 174.900 0.171 0.000 1.129 395 G CA 1.032 46.283 45.100 0.252 0.000 0.793 395 G HN 0.395 nan 8.290 nan 0.000 0.524 396 T N -4.414 110.195 114.554 0.092 0.000 2.964 396 T HA 0.378 4.721 4.350 -0.011 0.000 0.250 396 T C 1.684 176.006 174.700 -0.630 0.000 0.982 396 T CA 1.105 63.087 62.100 -0.197 0.000 0.959 396 T CB 0.427 69.262 68.868 -0.055 0.000 1.141 396 T HN 1.322 nan 8.240 nan 0.000 0.494 397 G N 1.627 110.192 108.800 -0.391 0.000 2.182 397 G HA2 -0.129 3.824 3.960 -0.011 0.000 0.248 397 G HA3 -0.129 3.824 3.960 -0.011 0.000 0.248 397 G C -0.364 174.261 174.900 -0.458 0.000 1.042 397 G CA -0.111 44.734 45.100 -0.424 0.000 0.775 397 G HN 0.509 nan 8.290 nan 0.000 0.501 398 F N -0.938 119.032 119.950 0.034 0.000 2.561 398 F HA 0.698 5.219 4.527 -0.011 0.000 0.321 398 F C 0.529 176.419 175.800 0.151 0.000 1.065 398 F CA -2.366 55.694 58.000 0.099 0.000 0.934 398 F CB 0.810 39.900 39.000 0.150 0.000 1.215 398 F HN 0.059 nan 8.300 nan 0.000 0.471 399 Y N 1.585 122.185 120.300 0.500 0.000 2.511 399 Y HA 0.308 4.852 4.550 -0.011 0.000 0.332 399 Y C 0.423 176.658 175.900 0.559 0.000 1.177 399 Y CA -0.091 58.299 58.100 0.483 0.000 1.422 399 Y CB 0.519 39.284 38.460 0.507 0.000 1.271 399 Y HN 0.411 nan 8.280 nan 0.000 0.550 400 K N 3.556 124.293 120.400 0.562 0.000 2.422 400 K HA 0.566 4.879 4.320 -0.011 0.000 0.251 400 K C -3.353 173.191 176.600 -0.092 0.000 0.933 400 K CA -2.378 53.994 56.287 0.141 0.000 0.798 400 K CB 2.422 34.793 32.500 -0.215 0.000 1.238 400 K HN 0.148 nan 8.250 nan 0.000 0.428 401 P HA 0.084 nan 4.420 nan 0.000 0.284 401 P C -0.627 176.333 177.300 -0.566 0.000 1.343 401 P CA -0.424 62.054 63.100 -1.037 0.000 0.826 401 P CB 0.907 31.646 31.700 -1.601 0.000 0.956 402 V N 5.787 125.520 119.914 -0.302 0.000 2.370 402 V HA 0.331 4.444 4.120 -0.011 0.000 0.283 402 V C 0.792 176.821 176.094 -0.107 0.000 1.023 402 V CA -0.433 61.738 62.300 -0.215 0.000 0.857 402 V CB 1.134 32.719 31.823 -0.396 0.000 0.985 402 V HN 0.486 nan 8.190 nan 0.000 0.443 403 M N 3.395 122.945 119.600 -0.084 0.000 2.342 403 M HA 0.577 5.050 4.480 -0.011 0.000 0.332 403 M C 0.577 176.861 176.300 -0.028 0.000 1.166 403 M CA -0.345 54.934 55.300 -0.035 0.000 1.086 403 M CB 1.449 33.998 32.600 -0.085 0.000 1.541 403 M HN 0.718 nan 8.290 nan 0.000 0.462 404 A N 1.645 124.480 122.820 0.024 0.000 2.511 404 A HA 0.142 4.455 4.320 -0.011 0.000 0.242 404 A C 1.009 178.546 177.584 -0.078 0.000 1.069 404 A CA -0.143 51.887 52.037 -0.011 0.000 0.763 404 A CB 0.120 19.157 19.000 0.061 0.000 1.001 404 A HN 0.964 nan 8.150 nan 0.000 0.498 405 S N 1.496 117.139 115.700 -0.094 0.000 2.399 405 S HA -0.117 4.346 4.470 -0.011 0.000 0.231 405 S C 1.929 176.410 174.600 -0.198 0.000 1.022 405 S CA 1.369 59.479 58.200 -0.150 0.000 0.983 405 S CB -0.135 62.987 63.200 -0.130 0.000 0.803 405 S HN 0.728 nan 8.310 nan 0.000 0.480 406 K N 1.042 121.371 120.400 -0.118 0.000 2.097 406 K HA -0.002 4.311 4.320 -0.011 0.000 0.206 406 K C 2.149 178.631 176.600 -0.196 0.000 1.049 406 K CA 1.213 57.450 56.287 -0.085 0.000 0.933 406 K CB -0.985 31.555 32.500 0.067 0.000 0.717 406 K HN 0.358 nan 8.250 nan 0.000 0.442 407 T N 2.169 116.596 114.554 -0.212 0.000 2.812 407 T HA 0.000 4.344 4.350 -0.011 0.000 0.264 407 T C 2.102 176.601 174.700 -0.335 0.000 1.042 407 T CA 0.732 62.625 62.100 -0.346 0.000 1.140 407 T CB -0.137 68.614 68.868 -0.195 0.000 0.870 407 T HN 0.068 nan 8.240 nan 0.000 0.445 408 L N 0.741 121.804 121.223 -0.266 0.000 2.083 408 L HA -0.083 4.251 4.340 -0.011 0.000 0.209 408 L C 2.730 179.397 176.870 -0.338 0.000 1.083 408 L CA 1.335 56.011 54.840 -0.272 0.000 0.752 408 L CB -0.553 41.357 42.059 -0.249 0.000 0.899 408 L HN 0.306 nan 8.230 nan 0.000 0.433 409 E N 0.158 120.101 120.200 -0.429 0.000 2.058 409 E HA -0.261 4.083 4.350 -0.011 0.000 0.194 409 E C 2.330 178.800 176.600 -0.217 0.000 0.997 409 E CA 1.272 57.357 56.400 -0.524 0.000 0.801 409 E CB -0.198 29.121 29.700 -0.636 0.000 0.746 409 E HN 0.518 nan 8.360 nan 0.000 0.450 410 A N 1.151 123.812 122.820 -0.264 0.000 1.883 410 A HA -0.203 4.110 4.320 -0.011 0.000 0.217 410 A C 2.185 179.754 177.584 -0.024 0.000 1.186 410 A CA 1.309 53.230 52.037 -0.194 0.000 0.624 410 A CB -0.678 17.821 19.000 -0.835 0.000 0.822 410 A HN 0.160 nan 8.150 nan 0.000 0.444 411 I N -0.468 120.024 120.570 -0.130 0.000 2.226 411 I HA -0.257 3.907 4.170 -0.011 0.000 0.245 411 I C 2.187 178.304 176.117 -0.000 0.000 1.100 411 I CA 1.194 62.458 61.300 -0.059 0.000 1.374 411 I CB -0.295 37.632 38.000 -0.121 0.000 1.057 411 I HN 0.261 nan 8.210 nan 0.000 0.413 412 L N -0.325 120.879 121.223 -0.032 0.000 2.376 412 L HA -0.085 4.249 4.340 -0.011 0.000 0.219 412 L C 2.326 179.309 176.870 0.188 0.000 1.133 412 L CA 0.614 55.488 54.840 0.056 0.000 0.816 412 L CB -0.338 41.755 42.059 0.055 0.000 0.933 412 L HN 0.136 nan 8.230 nan 0.000 0.449 413 S N -0.915 114.844 115.700 0.098 0.000 2.496 413 S HA 0.128 4.591 4.470 -0.011 0.000 0.224 413 S C 0.154 174.502 174.600 -0.419 0.000 0.996 413 S CA 0.525 58.668 58.200 -0.096 0.000 0.927 413 S CB 0.028 63.149 63.200 -0.133 0.000 0.774 413 S HN 0.123 nan 8.310 nan 0.000 0.524 414 F N 0.235 120.250 119.950 0.109 0.000 2.578 414 F HA 0.730 5.250 4.527 -0.010 0.000 0.311 414 F C -0.096 175.723 175.800 0.032 0.000 1.094 414 F CA -0.915 57.123 58.000 0.063 0.000 0.923 414 F CB 1.822 40.853 39.000 0.053 0.000 1.230 414 F HN -0.086 nan 8.300 nan 0.000 0.450 415 A N 2.353 125.294 122.820 0.203 0.000 2.604 415 A HA 0.700 5.014 4.320 -0.011 0.000 0.295 415 A C -1.281 176.357 177.584 0.090 0.000 1.067 415 A CA -0.925 51.174 52.037 0.104 0.000 0.683 415 A CB 1.709 20.734 19.000 0.042 0.000 1.281 415 A HN 0.812 nan 8.150 nan 0.000 0.407 416 R N 0.358 120.893 120.500 0.058 0.000 2.543 416 R HA 0.511 4.844 4.340 -0.011 0.000 0.277 416 R C 0.736 177.065 176.300 0.048 0.000 1.074 416 R CA 0.357 56.487 56.100 0.049 0.000 1.076 416 R CB 0.371 30.691 30.300 0.033 0.000 0.993 416 R HN 1.058 nan 8.270 nan 0.000 0.459 417 R N 2.109 122.640 120.500 0.052 0.000 2.537 417 R HA 0.129 4.463 4.340 -0.011 0.000 0.281 417 R C 1.237 177.569 176.300 0.052 0.000 0.988 417 R CA 0.634 56.767 56.100 0.056 0.000 1.077 417 R CB -0.964 29.366 30.300 0.051 0.000 0.932 417 R HN 1.056 nan 8.270 nan 0.000 0.409 418 G N 0.793 109.634 108.800 0.068 0.000 2.162 418 G HA2 -0.283 3.670 3.960 -0.011 0.000 0.260 418 G HA3 -0.283 3.670 3.960 -0.011 0.000 0.260 418 G C 0.930 175.862 174.900 0.054 0.000 0.976 418 G CA 1.608 46.749 45.100 0.068 0.000 0.655 418 G HN 2.051 nan 8.290 nan 0.000 0.533 419 T N -2.217 112.359 114.554 0.036 0.000 3.040 419 T HA 0.489 4.832 4.350 -0.011 0.000 0.266 419 T C 2.177 176.857 174.700 -0.033 0.000 1.005 419 T CA 0.664 62.769 62.100 0.007 0.000 0.906 419 T CB 0.005 68.874 68.868 0.001 0.000 1.082 419 T HN 0.290 nan 8.240 nan 0.000 0.531 420 I N 1.348 121.889 120.570 -0.048 0.000 2.163 420 I HA -0.179 3.985 4.170 -0.011 0.000 0.243 420 I C 2.824 178.740 176.117 -0.336 0.000 1.085 420 I CA 1.587 62.757 61.300 -0.217 0.000 1.347 420 I CB -0.443 37.377 38.000 -0.301 0.000 1.044 420 I HN 0.279 nan 8.210 nan 0.000 0.408 421 Q N 1.705 121.403 119.800 -0.169 0.000 2.061 421 Q HA -0.264 4.070 4.340 -0.011 0.000 0.204 421 Q C 1.998 177.952 176.000 -0.076 0.000 0.984 421 Q CA 2.367 58.133 55.803 -0.061 0.000 0.846 421 Q CB -0.320 28.530 28.738 0.187 0.000 0.902 421 Q HN 0.702 nan 8.270 nan 0.000 0.421 422 E N -0.454 119.718 120.200 -0.047 0.000 2.208 422 E HA -0.189 4.154 4.350 -0.011 0.000 0.193 422 E C 1.912 178.471 176.600 -0.068 0.000 0.988 422 E CA 1.102 57.476 56.400 -0.043 0.000 0.828 422 E CB -0.301 29.386 29.700 -0.022 0.000 0.763 422 E HN 0.341 nan 8.360 nan 0.000 0.478 423 K N 1.345 121.686 120.400 -0.098 0.000 2.057 423 K HA -0.077 4.236 4.320 -0.011 0.000 0.206 423 K C 2.219 178.745 176.600 -0.123 0.000 1.050 423 K CA 0.863 57.088 56.287 -0.104 0.000 0.935 423 K CB -0.069 32.362 32.500 -0.114 0.000 0.715 423 K HN 0.143 nan 8.250 nan 0.000 0.439 424 L N 0.872 121.976 121.223 -0.199 0.000 2.042 424 L HA -0.208 4.125 4.340 -0.011 0.000 0.210 424 L C 2.379 179.207 176.870 -0.070 0.000 1.076 424 L CA 1.293 56.036 54.840 -0.162 0.000 0.749 424 L CB -0.390 41.468 42.059 -0.336 0.000 0.893 424 L HN 0.243 nan 8.230 nan 0.000 0.432 425 I N -1.212 119.300 120.570 -0.097 0.000 2.226 425 I HA -0.292 3.872 4.170 -0.011 0.000 0.245 425 I C 2.819 178.912 176.117 -0.040 0.000 1.100 425 I CA 1.264 62.517 61.300 -0.078 0.000 1.374 425 I CB -0.313 37.653 38.000 -0.057 0.000 1.057 425 I HN 0.192 nan 8.210 nan 0.000 0.413 426 S N 0.439 116.119 115.700 -0.034 0.000 2.368 426 S HA -0.117 4.347 4.470 -0.011 0.000 0.224 426 S C 2.049 176.648 174.600 -0.000 0.000 1.029 426 S CA 1.296 59.483 58.200 -0.022 0.000 0.988 426 S CB -0.158 63.022 63.200 -0.033 0.000 0.838 426 S HN 0.231 nan 8.310 nan 0.000 0.462 427 V N 2.115 122.041 119.914 0.020 0.000 2.667 427 V HA -0.018 4.096 4.120 -0.011 0.000 0.252 427 V C 2.758 178.970 176.094 0.197 0.000 1.065 427 V CA 1.345 63.682 62.300 0.061 0.000 1.083 427 V CB -1.260 30.567 31.823 0.006 0.000 0.692 427 V HN 0.577 nan 8.190 nan 0.000 0.468 428 A N 0.986 123.947 122.820 0.234 0.000 1.940 428 A HA -0.139 4.174 4.320 -0.011 0.000 0.219 428 A C 2.414 180.099 177.584 0.169 0.000 1.176 428 A CA 1.971 54.134 52.037 0.211 0.000 0.631 428 A CB -1.159 17.780 19.000 -0.102 0.000 0.814 428 A HN 0.529 nan 8.150 nan 0.000 0.446 429 G N -0.510 108.319 108.800 0.049 0.000 2.448 429 G HA2 -0.086 3.867 3.960 -0.011 0.000 0.219 429 G HA3 -0.086 3.867 3.960 -0.011 0.000 0.219 429 G C 1.473 176.354 174.900 -0.031 0.000 1.127 429 G CA 1.036 46.126 45.100 -0.016 0.000 0.766 429 G HN 0.466 nan 8.290 nan 0.000 0.552 430 L N 0.085 121.320 121.223 0.020 0.000 2.162 430 L HA 0.186 4.520 4.340 -0.011 0.000 0.205 430 L C 3.170 180.067 176.870 0.045 0.000 1.086 430 L CA 0.814 55.668 54.840 0.023 0.000 0.778 430 L CB -0.210 41.840 42.059 -0.016 0.000 0.928 430 L HN 0.235 nan 8.230 nan 0.000 0.446 431 A N -0.589 122.303 122.820 0.120 0.000 2.119 431 A HA -0.075 4.239 4.320 -0.011 0.000 0.216 431 A C 2.321 180.087 177.584 0.305 0.000 1.152 431 A CA 0.847 53.011 52.037 0.211 0.000 0.708 431 A CB -0.556 18.625 19.000 0.303 0.000 0.805 431 A HN 0.165 nan 8.150 nan 0.000 0.460 432 V N 0.122 120.102 119.914 0.110 0.000 2.469 432 V HA -0.303 3.810 4.120 -0.011 0.000 0.251 432 V C 2.074 178.064 176.094 -0.174 0.000 1.064 432 V CA 2.659 64.865 62.300 -0.156 0.000 1.066 432 V CB -0.886 30.618 31.823 -0.531 0.000 0.667 432 V HN 0.818 nan 8.190 nan 0.000 0.461 433 H N -0.896 118.135 119.070 -0.064 0.000 2.547 433 H HA 0.074 4.624 4.556 -0.011 0.000 0.272 433 H C 2.246 177.563 175.328 -0.019 0.000 0.989 433 H CA 0.901 56.864 56.048 -0.141 0.000 1.214 433 H CB 0.030 29.627 29.762 -0.275 0.000 1.389 433 H HN 0.416 nan 8.280 nan 0.000 0.577 434 S N 0.081 115.856 115.700 0.125 0.000 2.561 434 S HA 0.177 4.640 4.470 -0.011 0.000 0.225 434 S C 1.028 175.694 174.600 0.109 0.000 0.977 434 S CA 0.442 58.701 58.200 0.098 0.000 0.926 434 S CB -0.044 63.203 63.200 0.077 0.000 0.769 434 S HN 0.803 nan 8.310 nan 0.000 0.533 435 G N 1.847 110.735 108.800 0.146 0.000 2.699 435 G HA2 -0.123 3.830 3.960 -0.011 0.000 0.686 435 G HA3 -0.123 3.830 3.960 -0.011 0.000 0.686 435 G C -2.356 172.442 174.900 -0.169 0.000 1.301 435 G CA -0.491 44.627 45.100 0.030 0.000 0.816 435 G HN 0.043 nan 8.290 nan 0.000 0.595 436 P HA -0.044 nan 4.420 nan 0.000 0.216 436 P C 1.051 178.205 177.300 -0.243 0.000 1.153 436 P CA 1.769 64.340 63.100 -0.881 0.000 0.848 436 P CB 0.095 31.224 31.700 -0.952 0.000 0.787 437 D N -0.067 120.244 120.400 -0.148 0.000 2.117 437 D HA -0.158 4.475 4.640 -0.011 0.000 0.198 437 D C 2.049 178.363 176.300 0.023 0.000 0.982 437 D CA 1.183 55.158 54.000 -0.043 0.000 0.828 437 D CB -0.390 40.386 40.800 -0.040 0.000 0.967 437 D HN 0.198 nan 8.370 nan 0.000 0.464 438 E N -0.164 120.056 120.200 0.034 0.000 2.107 438 E HA -0.155 4.189 4.350 -0.011 0.000 0.191 438 E C 1.986 178.654 176.600 0.114 0.000 0.982 438 E CA 0.517 56.949 56.400 0.053 0.000 0.809 438 E CB -0.358 29.362 29.700 0.034 0.000 0.756 438 E HN 0.310 nan 8.360 nan 0.000 0.459 439 Y N 0.871 121.209 120.300 0.063 0.000 2.128 439 Y HA -0.249 4.295 4.550 -0.011 0.000 0.284 439 Y C 2.426 178.480 175.900 0.257 0.000 1.154 439 Y CA 2.329 60.549 58.100 0.199 0.000 1.149 439 Y CB -0.097 38.503 38.460 0.234 0.000 0.976 439 Y HN -0.053 nan 8.280 nan 0.000 0.505 440 R N 0.019 120.693 120.500 0.290 0.000 2.083 440 R HA -0.214 4.119 4.340 -0.011 0.000 0.237 440 R C 2.620 179.011 176.300 0.152 0.000 1.137 440 R CA 1.845 58.068 56.100 0.205 0.000 0.951 440 R CB -0.333 30.048 30.300 0.134 0.000 0.851 440 R HN 0.311 nan 8.270 nan 0.000 0.434 441 R N 0.363 120.932 120.500 0.115 0.000 2.092 441 R HA -0.096 4.238 4.340 -0.011 0.000 0.231 441 R C 2.226 178.623 176.300 0.163 0.000 1.119 441 R CA 1.187 57.357 56.100 0.116 0.000 0.970 441 R CB -0.155 30.192 30.300 0.079 0.000 0.864 441 R HN 0.260 nan 8.270 nan 0.000 0.440 442 L N -0.628 120.622 121.223 0.045 0.000 2.093 442 L HA -0.099 4.234 4.340 -0.011 0.000 0.208 442 L C 1.464 178.305 176.870 -0.047 0.000 1.085 442 L CA 1.189 55.967 54.840 -0.103 0.000 0.755 442 L CB -0.114 41.701 42.059 -0.408 0.000 0.904 442 L HN 0.155 nan 8.230 nan 0.000 0.435 443 F N -0.320 119.683 119.950 0.087 0.000 2.727 443 F HA 0.006 4.527 4.527 -0.011 0.000 0.302 443 F C 2.190 178.121 175.800 0.218 0.000 1.097 443 F CA -0.079 58.028 58.000 0.179 0.000 1.330 443 F CB -0.115 38.828 39.000 -0.097 0.000 1.084 443 F HN 0.152 nan 8.300 nan 0.000 0.578 444 E N 0.860 121.212 120.200 0.254 0.000 2.153 444 E HA -0.168 4.175 4.350 -0.011 0.000 0.194 444 E C -0.944 175.673 176.600 0.030 0.000 0.988 444 E CA 0.956 57.437 56.400 0.134 0.000 0.811 444 E CB -1.616 28.133 29.700 0.082 0.000 0.746 444 E HN 0.265 nan 8.360 nan 0.000 0.466 445 P HA -0.044 nan 4.420 nan 0.000 0.223 445 P C 0.448 177.572 177.300 -0.293 0.000 1.151 445 P CA 0.841 63.740 63.100 -0.335 0.000 0.787 445 P CB -0.087 31.204 31.700 -0.682 0.000 0.788 446 F N -1.361 118.646 119.950 0.095 0.000 2.754 446 F HA 0.094 4.614 4.527 -0.011 0.000 0.297 446 F C 1.333 177.258 175.800 0.208 0.000 1.122 446 F CA 0.061 58.185 58.000 0.207 0.000 1.400 446 F CB -0.394 38.749 39.000 0.239 0.000 1.117 446 F HN -0.222 nan 8.300 nan 0.000 0.587 447 Q N 0.916 120.879 119.800 0.271 0.000 2.274 447 Q HA 0.211 4.544 4.340 -0.011 0.000 0.280 447 Q C 1.282 177.351 176.000 0.115 0.000 1.047 447 Q CA 1.113 57.025 55.803 0.182 0.000 0.907 447 Q CB 0.660 29.476 28.738 0.129 0.000 1.171 447 Q HN 0.596 nan 8.270 nan 0.000 0.381 448 G N 2.333 111.190 108.800 0.094 0.000 2.195 448 G HA2 -0.256 3.698 3.960 -0.011 0.000 0.246 448 G HA3 -0.256 3.698 3.960 -0.011 0.000 0.246 448 G C 0.529 175.425 174.900 -0.006 0.000 0.984 448 G CA 0.387 45.508 45.100 0.036 0.000 0.633 448 G HN 0.546 nan 8.290 nan 0.000 0.525 449 L N -1.976 119.254 121.223 0.013 0.000 2.653 449 L HA 0.584 4.917 4.340 -0.011 0.000 0.230 449 L C 0.639 177.217 176.870 -0.487 0.000 1.055 449 L CA 0.115 54.835 54.840 -0.201 0.000 0.880 449 L CB 0.277 42.271 42.059 -0.109 0.000 1.195 449 L HN 0.110 nan 8.230 nan 0.000 0.492 450 F N -0.625 119.389 119.950 0.106 0.000 2.629 450 F HA 0.332 4.853 4.527 -0.011 0.000 0.316 450 F C 0.163 175.991 175.800 0.047 0.000 1.081 450 F CA -1.047 56.999 58.000 0.076 0.000 0.954 450 F CB 1.422 40.475 39.000 0.090 0.000 1.337 450 F HN -0.248 nan 8.300 nan 0.000 0.474 451 E N 1.838 122.166 120.200 0.213 0.000 2.257 451 E HA 0.367 4.710 4.350 -0.011 0.000 0.278 451 E C -1.307 175.325 176.600 0.053 0.000 1.049 451 E CA -0.219 56.242 56.400 0.103 0.000 0.876 451 E CB 0.488 30.225 29.700 0.062 0.000 1.035 451 E HN 0.422 nan 8.360 nan 0.000 0.419 452 I N 7.180 127.759 120.570 0.015 0.000 2.354 452 I HA 0.256 4.420 4.170 -0.011 0.000 0.292 452 I C -2.075 173.993 176.117 -0.081 0.000 0.989 452 I CA -2.289 58.941 61.300 -0.117 0.000 1.188 452 I CB 1.383 39.305 38.000 -0.129 0.000 1.342 452 I HN 0.484 nan 8.210 nan 0.000 0.457 453 P HA 0.126 nan 4.420 nan 0.000 0.268 453 P C -0.409 176.911 177.300 0.033 0.000 1.204 453 P CA -0.411 62.665 63.100 -0.040 0.000 0.768 453 P CB 0.387 32.052 31.700 -0.059 0.000 0.842 454 S N 2.343 118.057 115.700 0.023 0.000 2.568 454 S HA -0.039 4.424 4.470 -0.011 0.000 0.282 454 S C 1.005 175.564 174.600 -0.068 0.000 1.338 454 S CA -0.330 57.897 58.200 0.044 0.000 1.045 454 S CB 0.090 63.310 63.200 0.034 0.000 0.873 454 S HN 0.518 nan 8.310 nan 0.000 0.516 455 Y N 3.086 123.227 120.300 -0.265 0.000 2.165 455 Y HA -0.201 4.343 4.550 -0.011 0.000 0.286 455 Y C 2.610 178.355 175.900 -0.258 0.000 1.155 455 Y CA 2.171 59.926 58.100 -0.575 0.000 1.164 455 Y CB -0.345 37.810 38.460 -0.507 0.000 0.978 455 Y HN 0.810 nan 8.280 nan 0.000 0.513 456 R N 0.850 121.324 120.500 -0.044 0.000 2.083 456 R HA -0.175 4.158 4.340 -0.011 0.000 0.237 456 R C 2.515 178.787 176.300 -0.046 0.000 1.137 456 R CA 2.151 58.244 56.100 -0.011 0.000 0.951 456 R CB -0.925 29.412 30.300 0.061 0.000 0.851 456 R HN 0.510 nan 8.270 nan 0.000 0.434 457 S N -0.181 115.481 115.700 -0.064 0.000 2.383 457 S HA -0.096 4.368 4.470 -0.011 0.000 0.227 457 S C 2.050 176.602 174.600 -0.080 0.000 1.026 457 S CA 1.265 59.437 58.200 -0.047 0.000 0.981 457 S CB -0.461 62.718 63.200 -0.036 0.000 0.818 457 S HN 0.378 nan 8.310 nan 0.000 0.472 458 L N -0.759 120.364 121.223 -0.166 0.000 2.179 458 L HA 0.077 4.410 4.340 -0.011 0.000 0.208 458 L C 2.594 179.364 176.870 -0.167 0.000 1.096 458 L CA 1.222 55.954 54.840 -0.181 0.000 0.779 458 L CB -0.555 41.348 42.059 -0.260 0.000 0.922 458 L HN 0.307 nan 8.230 nan 0.000 0.443 459 Y N 0.877 120.937 120.300 -0.399 0.000 2.163 459 Y HA -0.212 4.331 4.550 -0.011 0.000 0.288 459 Y C 2.320 178.234 175.900 0.024 0.000 1.136 459 Y CA 1.507 59.441 58.100 -0.276 0.000 1.147 459 Y CB -0.129 38.035 38.460 -0.493 0.000 0.987 459 Y HN -0.027 nan 8.280 nan 0.000 0.509 460 L N -0.018 121.215 121.223 0.018 0.000 2.083 460 L HA -0.223 4.111 4.340 -0.011 0.000 0.209 460 L C 2.733 179.577 176.870 -0.042 0.000 1.083 460 L CA 1.658 56.494 54.840 -0.006 0.000 0.752 460 L CB -0.589 41.506 42.059 0.060 0.000 0.899 460 L HN 0.178 nan 8.230 nan 0.000 0.433 461 R N -0.269 120.216 120.500 -0.025 0.000 2.083 461 R HA -0.261 4.073 4.340 -0.011 0.000 0.237 461 R C 2.287 178.584 176.300 -0.005 0.000 1.137 461 R CA 2.215 58.304 56.100 -0.018 0.000 0.951 461 R CB -0.499 29.794 30.300 -0.011 0.000 0.851 461 R HN 0.435 nan 8.270 nan 0.000 0.434 462 W N 0.680 121.877 121.300 -0.173 0.000 2.381 462 W HA -0.148 4.506 4.660 -0.011 0.000 0.301 462 W C 1.726 178.154 176.519 -0.151 0.000 1.205 462 W CA 1.260 58.520 57.345 -0.142 0.000 1.285 462 W CB -0.371 29.009 29.460 -0.133 0.000 1.133 462 W HN -0.129 nan 8.180 nan 0.000 0.521 463 V N 1.479 121.192 119.914 -0.335 0.000 2.287 463 V HA -0.392 3.721 4.120 -0.011 0.000 0.248 463 V C 2.180 178.046 176.094 -0.380 0.000 1.053 463 V CA 2.473 64.479 62.300 -0.490 0.000 1.027 463 V CB -1.428 30.228 31.823 -0.277 0.000 0.646 463 V HN 0.375 nan 8.190 nan 0.000 0.447 464 N N 0.263 118.825 118.700 -0.230 0.000 2.166 464 N HA -0.141 4.593 4.740 -0.011 0.000 0.186 464 N C 1.713 177.093 175.510 -0.216 0.000 1.019 464 N CA 1.570 54.517 53.050 -0.173 0.000 0.856 464 N CB -0.307 38.118 38.487 -0.103 0.000 0.993 464 N HN 0.432 nan 8.380 nan 0.000 0.426 465 A N -0.049 122.622 122.820 -0.249 0.000 1.877 465 A HA -0.092 4.222 4.320 -0.011 0.000 0.216 465 A C 2.425 179.815 177.584 -0.323 0.000 1.186 465 A CA 1.743 53.644 52.037 -0.228 0.000 0.620 465 A CB -1.181 17.732 19.000 -0.146 0.000 0.822 465 A HN 0.247 nan 8.150 nan 0.000 0.443 466 V N -2.040 117.533 119.914 -0.568 0.000 2.379 466 V HA -0.041 4.073 4.120 -0.011 0.000 0.245 466 V C 0.789 176.555 176.094 -0.547 0.000 1.044 466 V CA 1.765 63.698 62.300 -0.612 0.000 1.036 466 V CB 0.117 31.367 31.823 -0.955 0.000 0.664 466 V HN 0.715 nan 8.190 nan 0.000 0.453 467 C N -0.160 118.844 119.300 -0.493 0.000 2.789 467 C HA 0.607 5.060 4.460 -0.011 0.000 0.367 467 C C 1.595 176.475 174.990 -0.183 0.000 1.062 467 C CA -0.556 58.255 59.018 -0.345 0.000 1.297 467 C CB 0.339 27.810 27.740 -0.449 0.000 1.794 467 C HN 0.610 nan 8.230 nan 0.000 0.474 468 G N 2.474 111.194 108.800 -0.133 0.000 2.432 468 G HA2 -0.183 3.771 3.960 -0.011 0.000 0.219 468 G HA3 -0.183 3.771 3.960 -0.011 0.000 0.219 468 G C 1.203 176.088 174.900 -0.026 0.000 1.135 468 G CA 1.573 46.625 45.100 -0.079 0.000 0.767 468 G HN 0.806 nan 8.290 nan 0.000 0.550 469 D N 0.820 121.218 120.400 -0.004 0.000 2.144 469 D HA 0.058 4.691 4.640 -0.011 0.000 0.200 469 D C 2.702 179.058 176.300 0.094 0.000 0.978 469 D CA 1.208 55.240 54.000 0.054 0.000 0.833 469 D CB -0.375 40.456 40.800 0.052 0.000 0.961 469 D HN 0.213 nan 8.370 nan 0.000 0.470 470 A N 0.491 123.368 122.820 0.095 0.000 1.933 470 A HA 0.008 4.321 4.320 -0.011 0.000 0.218 470 A C 2.355 180.005 177.584 0.110 0.000 1.175 470 A CA 2.183 54.308 52.037 0.147 0.000 0.628 470 A CB -0.897 18.274 19.000 0.285 0.000 0.814 470 A HN 0.307 nan 8.150 nan 0.000 0.444 471 A N -0.354 122.504 122.820 0.064 0.000 1.930 471 A HA 0.242 4.555 4.320 -0.011 0.000 0.217 471 A C 2.445 180.116 177.584 0.145 0.000 1.175 471 A CA 1.824 53.907 52.037 0.076 0.000 0.627 471 A CB -0.825 18.183 19.000 0.013 0.000 0.815 471 A HN 0.998 nan 8.150 nan 0.000 0.443 472 A N -0.517 122.360 122.820 0.096 0.000 1.968 472 A HA 0.104 4.418 4.320 -0.011 0.000 0.217 472 A C 2.068 179.742 177.584 0.150 0.000 1.169 472 A CA 1.141 53.216 52.037 0.063 0.000 0.638 472 A CB -0.489 18.531 19.000 0.033 0.000 0.812 472 A HN 0.438 nan 8.150 nan 0.000 0.446 473 L N -0.313 121.065 121.223 0.258 0.000 2.191 473 L HA -0.129 4.205 4.340 -0.011 0.000 0.212 473 L C 2.149 179.141 176.870 0.203 0.000 1.103 473 L CA 0.847 55.885 54.840 0.329 0.000 0.769 473 L CB -0.260 41.914 42.059 0.192 0.000 0.908 473 L HN 0.336 nan 8.230 nan 0.000 0.438 474 E N -0.924 119.360 120.200 0.139 0.000 2.418 474 E HA -0.133 4.210 4.350 -0.011 0.000 0.197 474 E C 1.650 178.201 176.600 -0.082 0.000 1.026 474 E CA 0.808 57.230 56.400 0.038 0.000 0.862 474 E CB 0.025 29.737 29.700 0.020 0.000 0.799 474 E HN 0.631 nan 8.360 nan 0.000 0.518 475 H N -1.231 117.832 119.070 -0.011 0.000 2.639 475 H HA 0.106 4.655 4.556 -0.011 0.000 0.267 475 H C 0.493 175.774 175.328 -0.078 0.000 0.958 475 H CA 0.014 56.022 56.048 -0.067 0.000 1.221 475 H CB 0.527 30.211 29.762 -0.129 0.000 1.446 475 H HN 0.225 nan 8.280 nan 0.000 0.512 476 H N 0.000 119.140 119.070 0.116 0.000 2.539 476 H HA 0.000 4.549 4.556 -0.011 0.000 0.296 476 H CA 0.000 56.089 56.048 0.067 0.000 1.023 476 H CB 0.000 29.793 29.762 0.052 0.000 1.292 476 H HN 0.000 nan 8.280 nan 0.000 0.496